#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jws s PHE 300 N 0.00 2.76 -0.10 2.89 0.40 -1.26 -4.70 117.98 117.96 3jws s PHE 300 Ca 0.00 -1.13 -0.00 0.00 -0.60 0.00 0.00 56.93 55.20 3jws s PHE 300 Cb 0.00 -1.87 -0.02 0.00 0.51 0.00 0.00 43.02 41.63 3jws s PHE 300 CO 0.00 -0.52 -0.09 -0.51 0.70 0.00 0.00 175.22 174.80 3jws s LEU 301 N 0.84 3.02 -0.05 -0.37 1.43 -0.85 -4.92 118.68 117.78 3jws s LEU 301 Ca -0.05 -0.15 -0.04 0.00 -1.03 0.00 0.00 54.13 52.86 3jws s LEU 301 Cb -0.15 -1.67 -0.04 0.00 0.03 0.00 0.00 46.19 44.35 3jws s LEU 301 CO -0.01 0.26 0.16 -0.54 0.23 0.00 0.00 176.35 176.45 3jws s LYS 302 N -0.23 3.40 -0.03 1.70 1.02 -1.26 0.82 119.74 125.16 3jws s LYS 302 Ca 0.02 -0.26 0.05 0.00 0.02 0.00 0.00 55.97 55.81 3jws s LYS 302 Cb -0.13 -3.11 -0.01 0.00 -0.52 0.00 0.00 37.83 34.06 3jws s LYS 302 CO 0.03 0.71 -0.19 0.14 -0.92 0.00 0.00 175.35 175.12 3jws s VAL 303 N -1.19 1.52 -0.05 3.17 -7.23 -0.01 -4.97 120.40 111.63 3jws s VAL 303 Ca 0.22 -0.79 0.03 0.00 -1.81 0.00 0.00 61.98 59.63 3jws s VAL 303 Cb -0.12 -1.29 -0.03 0.00 0.56 0.00 0.00 36.38 35.50 3jws s VAL 303 CO 0.12 0.43 -0.13 -0.75 -0.31 0.00 0.00 175.10 174.47 3jws s LYS 304 N -0.18 2.56 -0.23 4.82 2.20 -1.26 -0.01 119.74 127.63 3jws s LYS 304 Ca 0.01 -0.67 -0.18 0.00 -0.36 0.00 0.00 55.97 54.77 3jws s LYS 304 Cb -0.10 -2.41 -0.03 0.00 -1.51 0.00 0.00 37.83 33.77 3jws s LYS 304 CO 0.01 0.62 0.49 1.21 -0.36 0.00 0.00 175.35 177.32 3jws s ASN 305 N -0.72 6.47 0.00 1.43 3.84 -0.13 -1.94 114.94 123.89 3jws s ASN 305 Ca 0.11 0.56 0.28 0.00 0.21 0.00 0.00 52.86 54.02 3jws s ASN 305 Cb -0.11 -2.27 1.08 0.00 -0.55 0.00 0.00 41.25 39.40 3jws s ASN 305 CO 0.01 -0.21 1.80 0.79 -2.79 0.00 0.00 177.10 176.70 3jws n TRP 306 N 5.07 0.00 -0.00 0.43 7.02 -0.22 -0.04 117.44 129.70 3jws n TRP 306 Ca -0.05 0.00 -0.18 0.00 -1.02 0.00 0.00 57.50 56.24 3jws n TRP 306 Cb 0.50 -0.34 -0.14 0.00 -2.42 0.00 0.00 31.31 28.91 3jws n TRP 306 CO 0.00 0.00 0.00 -1.91 -2.02 0.00 0.00 177.69 173.76 3jws n GLU 307 N -1.35 0.73 0.00 -0.99 2.13 -1.26 -4.56 120.64 115.34 3jws n GLU 307 Ca 0.09 0.27 0.03 0.00 0.66 0.00 0.00 57.16 58.21 3jws n GLU 307 Cb 0.32 -1.73 -0.02 0.00 0.27 0.00 0.00 31.44 30.28 3jws n GLU 307 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 3jws n THR 308 N -3.38 0.00 -0.86 6.31 -2.24 -1.21 -5.01 114.28 107.90 3jws n THR 308 Ca -0.29 -0.38 0.00 0.00 -2.27 0.00 0.00 64.05 61.11 3jws n THR 308 Cb 1.05 1.03 0.00 0.00 -2.10 0.00 0.00 70.33 70.31 3jws n THR 308 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3jws n ASP 309 N -0.85 -3.19 -4.69 3.42 10.43 0.95 -4.97 116.55 117.65 3jws n ASP 309 Ca 0.02 0.00 -0.42 0.00 2.57 0.00 0.00 54.79 56.96 3jws n ASP 309 Cb 0.12 -2.36 -0.03 0.00 1.84 0.00 0.00 41.12 40.68 3jws n ASP 309 CO 0.00 0.00 0.00 -0.69 -1.07 0.00 0.00 177.20 175.44 3jws s VAL 310 N -1.47 3.05 -0.15 2.53 1.01 -1.24 -4.76 120.40 119.36 3jws s VAL 310 Ca 0.00 0.56 -0.02 0.00 0.00 0.00 0.00 61.98 62.51 3jws s VAL 310 Cb 0.00 -3.36 -0.02 0.00 0.00 0.00 0.00 36.38 33.00 3jws s VAL 310 CO 0.00 0.01 -0.07 -0.69 0.00 0.00 0.00 175.10 174.35 3jws s VAL 311 N 2.32 3.59 0.19 2.92 1.01 -1.26 -0.96 120.40 128.21 3jws s VAL 311 Ca 0.72 -0.47 0.11 0.00 0.00 0.00 0.00 61.98 62.34 3jws s VAL 311 Cb -0.39 -2.55 -0.04 0.00 0.00 0.00 0.00 36.38 33.39 3jws s VAL 311 CO 0.31 0.50 -0.19 -0.76 0.00 0.00 0.00 175.10 174.97 3jws s LEU 312 N 0.36 2.63 -0.15 3.92 1.43 0.98 -4.96 118.68 122.89 3jws s LEU 312 Ca -0.07 -0.77 0.02 0.00 -1.03 0.00 0.00 54.13 52.28 3jws s LEU 312 Cb -0.15 -1.34 0.01 0.00 0.03 0.00 0.00 46.19 44.74 3jws s LEU 312 CO 0.04 0.11 -0.20 -0.89 0.23 0.00 0.00 176.35 175.65 3jws s THR 313 N -1.72 2.26 -0.23 5.49 2.01 -1.26 -0.83 115.64 121.36 3jws s THR 313 Ca 0.23 -0.91 -0.08 0.00 0.31 0.00 0.00 61.69 61.24 3jws s THR 313 Cb -0.08 -1.92 -0.04 0.00 0.01 0.00 0.00 72.50 70.47 3jws s THR 313 CO 0.12 0.54 0.08 -0.62 -0.69 0.00 0.00 174.62 174.05 3jws s ASP 314 N 0.87 5.46 -0.01 3.53 -1.08 0.24 -4.60 116.67 121.08 3jws s ASP 314 Ca -0.05 -0.06 0.02 0.00 -0.52 0.00 0.00 52.55 51.94 3jws s ASP 314 Cb -0.15 -1.97 -0.03 0.00 -1.46 0.00 0.00 42.92 39.31 3jws s ASP 314 CO -0.02 0.05 0.04 0.35 0.52 0.00 0.00 175.17 176.10 3jws n THR 315 N 4.37 0.06 0.09 1.71 -2.24 0.34 -2.01 114.28 116.59 3jws n THR 315 Ca -0.16 -0.07 0.14 0.00 -2.27 0.00 0.00 64.05 61.69 3jws n THR 315 Cb 0.52 -0.11 0.64 0.00 -2.10 0.00 0.00 70.33 69.28 3jws n THR 315 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 3jws h LEU 316 N 0.00 0.06 -2.36 3.22 5.85 -1.43 -1.13 115.31 119.53 3jws h LEU 316 Ca -0.02 0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.73 3jws h LEU 316 Cb 0.52 -0.01 -0.00 0.00 0.37 0.00 0.00 40.66 41.53 3jws h LEU 316 CO 0.00 0.04 0.18 1.12 -0.34 0.00 0.00 178.44 179.44 3jws h HIS 317 N 0.07 0.00 0.00 1.25 2.07 -1.85 -0.28 115.15 116.42 3jws h HIS 317 Ca 0.16 0.00 -0.02 0.00 -2.85 0.00 0.00 60.37 57.65 3jws h HIS 317 Cb 0.53 0.00 -0.00 0.00 2.57 0.00 0.00 27.41 30.51 3jws h HIS 317 CO -0.00 0.00 -0.10 -0.07 -3.07 0.00 0.00 177.93 174.69 3jws h LEU 318 N 0.00 0.00 -0.05 6.12 3.38 -1.55 -2.10 115.31 121.11 3jws h LEU 318 Ca 0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.02 3jws h LEU 318 Cb 0.41 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.16 3jws h LEU 318 CO -0.00 0.10 0.00 0.29 0.09 0.00 0.00 178.44 178.92 3jws n LYS 319 N -3.74 0.06 -2.31 1.13 4.76 -0.11 -4.90 118.16 113.05 3jws n LYS 319 Ca -0.02 0.12 -0.42 0.00 -2.87 0.00 0.00 58.31 55.12 3jws n LYS 319 Cb 0.21 -1.58 -0.03 0.00 -1.84 0.00 0.00 35.03 31.79 3jws n LYS 319 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 3jws s SER 320 N -3.34 6.96 -0.24 4.39 0.15 -0.79 -4.94 113.70 115.89 3jws s SER 320 Ca 0.11 2.14 -0.12 0.00 0.70 0.00 0.00 55.95 58.78 3jws s SER 320 Cb 0.15 -2.58 -0.16 0.00 -1.71 0.00 0.00 66.02 61.72 3jws s SER 320 CO 0.47 -0.56 -0.13 0.41 1.20 0.00 0.00 173.24 174.63 3jws n THR 321 N 4.00 1.55 -2.27 6.45 -1.04 -1.25 -5.04 114.28 116.68 3jws n THR 321 Ca 0.10 -0.37 -0.26 0.00 -2.04 0.00 0.00 64.05 61.48 3jws n THR 321 Cb 0.45 -1.81 0.05 0.00 -1.82 0.00 0.00 70.33 67.20 3jws n THR 321 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 3jws s LEU 322 N -7.34 3.02 0.09 -4.42 1.43 -1.26 -5.08 118.68 105.12 3jws s LEU 322 Ca -0.34 0.62 -0.04 0.00 -1.03 0.00 0.00 54.13 53.34 3jws s LEU 322 Cb 0.11 -3.37 -0.05 0.00 0.03 0.00 0.00 46.19 42.91 3jws s LEU 322 CO 0.56 -1.33 0.31 -1.61 0.23 0.00 0.00 176.35 174.52 3jws s GLU 323 N -5.13 3.57 -0.03 1.70 2.02 -1.26 -4.61 118.70 114.96 3jws s GLU 323 Ca 0.57 -0.17 0.11 0.00 0.02 0.00 0.00 54.97 55.50 3jws s GLU 323 Cb -0.11 -2.95 -0.23 0.00 0.10 0.00 0.00 34.13 30.95 3jws s GLU 323 CO 0.45 0.54 0.73 1.79 0.02 0.00 0.00 175.26 178.79 3jws h THR 324 N 2.27 0.94 0.00 3.63 1.35 -1.98 -3.48 112.91 115.65 3jws h THR 324 Ca -0.47 -2.77 0.00 0.00 -0.55 0.00 0.00 66.41 62.62 3jws h THR 324 Cb 1.17 2.48 0.00 0.00 -1.73 0.00 0.00 68.15 70.07 3jws h THR 324 CO 0.72 0.56 0.00 0.61 -0.25 0.00 0.00 175.52 177.16 3jws n GLY 325 N 1.55 2.84 3.87 5.82 0.00 -1.26 -4.81 105.19 113.20 3jws n GLY 325 Ca -0.15 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.56 3jws n GLY 325 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jws s THR 327 N -3.21 0.29 0.21 0.00 -4.23 -0.21 -4.99 115.64 103.50 3jws s THR 327 Ca 0.56 -2.00 0.34 0.00 -1.18 0.00 0.00 61.69 59.41 3jws s THR 327 Cb -0.11 -2.36 0.34 0.00 1.34 0.00 0.00 72.50 71.71 3jws s THR 327 CO 0.54 0.00 2.03 -0.33 -0.54 0.00 0.00 174.62 176.32 3jws h GLU 328 N 1.87 0.00 0.00 3.99 3.07 -2.05 -2.84 114.58 118.61 3jws h GLU 328 Ca -0.30 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.56 3jws h GLU 328 Cb 1.26 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.17 3jws h GLU 328 CO 0.46 0.00 -0.56 0.72 -1.40 0.00 0.00 179.01 178.23 3jws n HIS 329 N -2.72 0.00 -3.80 4.33 8.25 -1.26 -5.02 115.22 115.00 3jws n HIS 329 Ca -0.02 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.32 3jws n HIS 329 Cb 0.09 -0.04 -0.12 0.00 1.12 0.00 0.00 29.99 31.05 3jws n HIS 329 CO 0.00 0.00 0.00 -1.50 0.64 0.00 0.00 176.34 175.48 3jws s ILE 330 N -1.90 0.01 -0.18 1.59 2.07 -1.07 -5.14 121.20 116.57 3jws s ILE 330 Ca 0.02 -0.05 -0.03 0.00 -1.41 0.00 0.00 60.65 59.17 3jws s ILE 330 Cb 0.06 -0.31 -0.02 0.00 0.13 0.00 0.00 42.46 42.32 3jws s ILE 330 CO 0.33 -0.03 -0.05 0.00 -1.91 0.00 0.00 174.94 173.28 3jws n MET 332 N 4.12 1.90 0.22 0.00 0.00 -1.26 -4.73 117.12 117.38 3jws n MET 332 Ca -0.18 -3.17 0.16 0.00 0.00 0.00 0.00 57.70 54.51 3jws n MET 332 Cb 0.52 -1.87 0.75 0.00 0.00 0.00 0.00 33.22 32.62 3jws n MET 332 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 175.97 176.75 3jws h GLY 333 N 1.02 0.00 -1.55 3.03 0.00 -1.94 -1.93 103.07 101.69 3jws h GLY 333 Ca 0.28 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.61 3jws h GLY 333 CO 0.49 0.00 0.00 -1.14 0.00 0.00 0.00 176.54 175.89 3jws n SER 334 N -2.62 2.72 -4.70 0.19 3.41 -1.26 -4.83 113.62 106.53 3jws n SER 334 Ca -0.01 -1.80 -0.42 0.00 -0.26 0.00 0.00 58.87 56.38 3jws n SER 334 Cb 0.14 -0.10 -0.03 0.00 -0.26 0.00 0.00 64.21 63.96 3jws n SER 334 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 3jws s ILE 335 N -1.31 4.17 0.12 -1.33 -1.09 -0.73 -4.95 121.20 116.08 3jws s ILE 335 Ca 0.25 1.53 -0.19 0.00 -2.23 0.00 0.00 60.65 60.00 3jws s ILE 335 Cb 0.16 -3.98 -0.07 0.00 -1.58 0.00 0.00 42.46 36.99 3jws s ILE 335 CO 0.22 0.05 1.74 -0.03 -1.23 0.00 0.00 174.94 175.69 3jws h MET 336 N 7.22 0.29 -2.89 2.79 4.05 -1.92 -3.37 114.93 121.11 3jws h MET 336 Ca -0.37 -0.03 -0.61 0.00 -0.28 0.00 0.00 59.70 58.41 3jws h MET 336 Cb 1.18 -0.06 -0.40 0.00 -0.80 0.00 0.00 31.60 31.52 3jws h MET 336 CO 0.85 0.24 -0.72 -0.51 0.23 0.00 0.00 176.91 177.01 3jws s LEU 337 N -10.07 3.47 0.59 3.39 1.43 -1.26 -5.17 118.68 111.06 3jws s LEU 337 Ca -0.13 -3.37 0.33 0.00 -1.03 0.00 0.00 54.13 49.93 3jws s LEU 337 Cb 0.08 -1.20 1.83 0.00 0.03 0.00 0.00 46.19 46.94 3jws s LEU 337 CO 0.70 -0.15 2.21 -0.65 0.23 0.00 0.00 176.35 178.69 3jws h PRO 338 N 5.77 0.00 0.00 1.29 0.11 -1.88 -3.53 132.00 133.75 3jws h PRO 338 Ca 0.14 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.25 3jws h PRO 338 Cb 0.84 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.95 3jws h PRO 338 CO 0.58 0.04 0.00 1.55 -0.21 0.00 0.00 178.00 179.96 3jws n VAL 348 N -3.50 0.00 -3.84 3.15 3.14 -1.26 -4.92 118.33 111.09 3jws n VAL 348 Ca -0.02 0.00 -0.13 0.00 -2.96 0.00 0.00 64.34 61.23 3jws n VAL 348 Cb 0.15 0.00 -0.14 0.00 -1.06 0.00 0.00 33.84 32.79 3jws n VAL 348 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3jws s ALA 349 N 0.00 -0.04 0.70 1.55 0.00 -1.26 -5.09 121.76 117.62 3jws s ALA 349 Ca 0.00 0.13 -0.06 0.00 0.00 0.00 0.00 51.96 52.03 3jws s ALA 349 Cb 0.00 -0.09 0.07 0.00 0.00 0.00 0.00 23.12 23.10 3jws s ALA 349 CO 0.00 -0.03 1.00 0.95 0.00 0.00 0.00 175.76 177.68 3jws s THR 350 N 0.25 2.29 0.17 0.00 -4.23 -1.26 -4.97 115.64 107.89 3jws s THR 350 Ca -0.02 -0.33 -0.12 0.00 -1.18 0.00 0.00 61.69 60.04 3jws s THR 350 Cb -0.03 -2.96 0.07 0.00 1.34 0.00 0.00 72.50 70.92 3jws s THR 350 CO -0.01 0.00 1.73 0.11 -0.54 0.00 0.00 174.62 175.91 3jws h LYS 351 N -0.58 0.88 -0.02 3.99 1.57 -1.94 -2.83 116.57 117.64 3jws h LYS 351 Ca -0.43 -0.16 0.00 0.00 -1.87 0.00 0.00 60.65 58.19 3jws h LYS 351 Cb 1.31 -0.14 -0.00 0.00 0.08 0.00 0.00 32.23 33.47 3jws h LYS 351 CO 0.56 0.75 -0.01 -3.47 -0.57 0.00 0.00 179.45 176.72 3jws n ASP 352 N -4.47 -0.02 0.22 0.86 -0.08 -1.26 -2.03 116.55 109.77 3jws n ASP 352 Ca 0.03 0.67 0.11 0.00 -1.51 0.00 0.00 54.79 54.09 3jws n ASP 352 Cb 0.16 -0.32 0.37 0.00 2.34 0.00 0.00 41.12 43.67 3jws n ASP 352 CO 0.00 0.00 0.00 0.06 0.12 0.00 0.00 177.20 177.38 3jws h GLN 353 N 0.00 0.00 0.01 -0.67 3.07 -1.96 -3.38 115.11 112.18 3jws h GLN 353 Ca 0.00 0.00 -0.00 0.00 0.09 0.00 0.00 58.65 58.74 3jws h GLN 353 Cb 0.01 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.57 3jws h GLN 353 CO -0.02 0.15 -0.01 1.25 0.09 0.00 0.00 178.83 180.30 3jws h LEU 354 N 0.00 -0.01 -0.75 0.06 5.85 -1.15 -3.27 115.31 116.04 3jws h LEU 354 Ca -0.00 -0.48 0.06 0.00 0.84 0.00 0.00 57.88 58.30 3jws h LEU 354 Cb 0.85 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.83 3jws h LEU 354 CO 0.02 0.48 0.44 0.15 -0.34 0.00 0.00 178.44 179.19 3jws h PHE 355 N -0.51 0.81 -0.94 1.25 3.57 -1.73 -0.28 116.94 119.12 3jws h PHE 355 Ca -0.00 0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.59 3jws h PHE 355 Cb 0.49 -0.25 -0.06 0.00 2.79 0.00 0.00 35.95 38.91 3jws h PHE 355 CO 0.10 0.40 0.59 -1.00 -2.23 0.00 0.00 178.31 176.17 3jws h PRO 356 N 0.81 1.05 -0.56 6.41 0.13 -1.82 0.26 132.00 138.27 3jws h PRO 356 Ca 0.33 -0.06 -0.09 0.00 -0.87 0.00 0.00 66.00 65.31 3jws h PRO 356 Cb 0.18 -0.24 -0.02 0.00 0.13 0.00 0.00 31.00 31.05 3jws h PRO 356 CO -0.18 0.69 0.01 -0.07 -0.23 0.00 0.00 178.00 178.22 3jws h LEU 357 N 1.08 0.97 -0.20 1.56 3.38 -1.42 -1.94 115.31 118.74 3jws h LEU 357 Ca 0.41 -0.30 -0.03 0.00 0.09 0.00 0.00 57.88 58.04 3jws h LEU 357 Cb 0.17 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 3jws h LEU 357 CO -0.17 1.04 0.01 0.00 0.09 0.00 0.00 178.44 179.40 3jws h ALA 358 N 0.97 0.28 -0.17 1.53 0.00 -0.51 -2.33 119.26 119.02 3jws h ALA 358 Ca 0.16 -0.20 0.04 0.00 0.00 0.00 0.00 54.91 54.91 3jws h ALA 358 Cb 0.54 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 3jws h ALA 358 CO 0.03 -0.02 -0.07 -0.22 0.00 0.00 0.00 179.25 178.97 3jws h LYS 359 N 0.12 -0.04 -0.66 0.00 3.64 -0.41 -0.49 116.57 118.73 3jws h LYS 359 Ca 0.06 0.00 0.03 0.00 -1.27 0.00 0.00 60.65 59.47 3jws h LYS 359 Cb 0.38 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.17 3jws h LYS 359 CO 0.01 -0.03 0.41 1.49 -2.27 0.00 0.00 179.45 179.06 3jws h GLU 360 N -0.04 0.78 0.04 1.90 4.81 -1.37 0.12 114.58 120.81 3jws h GLU 360 Ca 0.09 -0.05 -0.00 0.00 -0.13 0.00 0.00 59.36 59.27 3jws h GLU 360 Cb 0.17 -0.18 0.00 0.00 0.63 0.00 0.00 28.75 29.38 3jws h GLU 360 CO -0.20 0.52 -0.02 0.35 -0.73 0.00 0.00 179.01 178.93 3jws h PHE 361 N 0.80 -0.04 -0.08 0.92 3.57 -1.03 -1.96 116.94 119.12 3jws h PHE 361 Ca 0.27 -0.00 -0.08 0.00 3.53 0.00 0.00 57.97 61.69 3jws h PHE 361 Cb 0.02 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 38.77 3jws h PHE 361 CO -0.05 -0.01 -0.31 -0.07 -2.23 0.00 0.00 178.31 175.64 3jws h LEU 362 N -0.06 0.14 -0.22 0.59 3.38 -0.75 0.11 115.31 118.49 3jws h LEU 362 Ca -0.00 -0.04 -0.01 0.00 0.09 0.00 0.00 57.88 57.92 3jws h LEU 362 Cb 0.05 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 3jws h LEU 362 CO 0.01 0.45 0.12 0.44 0.09 0.00 0.00 178.44 179.55 3jws h ASP 363 N 0.13 0.28 -0.00 -0.43 3.45 -0.73 0.21 116.42 119.33 3jws h ASP 363 Ca 0.02 -0.09 0.02 0.00 0.43 0.00 0.00 57.03 57.41 3jws h ASP 363 Cb 0.61 -0.07 -0.03 0.00 -0.56 0.00 0.00 39.33 39.28 3jws h ASP 363 CO 0.04 0.30 -0.16 1.56 -1.57 0.00 0.00 179.24 179.41 3jws h GLN 364 N 0.25 -0.25 -0.14 3.56 4.20 -0.63 -1.02 115.11 121.08 3jws h GLN 364 Ca 0.08 0.02 0.01 0.00 0.06 0.00 0.00 58.65 58.82 3jws h GLN 364 Cb 0.08 0.06 -0.02 0.00 0.30 0.00 0.00 27.48 27.90 3jws h GLN 364 CO -0.01 -0.17 0.04 -0.92 -0.67 0.00 0.00 178.83 177.10 3jws h TYR 365 N -0.26 0.07 -0.17 2.96 3.20 -0.70 -0.74 116.97 121.33 3jws h TYR 365 Ca 0.05 0.01 -0.11 0.00 3.14 0.00 0.00 58.73 61.82 3jws h TYR 365 Cb 0.33 -0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.58 3jws h TYR 365 CO -0.21 0.04 -0.37 1.88 -1.64 0.00 0.00 178.16 177.86 3jws h TYR 366 N 0.11 0.41 -0.53 -3.82 -1.99 -0.88 -2.27 116.97 108.00 3jws h TYR 366 Ca 0.06 -0.11 0.05 0.00 2.00 0.00 0.00 58.73 60.74 3jws h TYR 366 Cb 0.04 -0.09 -0.05 0.00 2.00 0.00 0.00 36.73 38.63 3jws h TYR 366 CO -0.11 0.68 0.25 0.77 -0.00 0.00 0.00 178.16 179.75 3jws h SER 367 N 0.30 0.34 -0.80 3.88 0.02 -1.02 0.30 113.55 116.57 3jws h SER 367 Ca 0.03 0.04 0.01 0.00 -0.84 0.00 0.00 61.79 61.03 3jws h SER 367 Cb 0.79 -0.02 -0.04 0.00 0.14 0.00 0.00 62.40 63.26 3jws h SER 367 CO 0.06 0.23 0.53 0.77 -1.14 0.00 0.00 176.83 177.28 3jws h SER 368 N 0.48 0.91 -0.41 3.07 4.64 -0.55 -2.28 113.55 119.41 3jws h SER 368 Ca 0.24 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.54 3jws h SER 368 Cb 0.18 -0.22 0.00 0.00 -0.31 0.00 0.00 62.40 62.04 3jws h SER 368 CO -0.18 0.65 0.00 2.30 -0.87 0.00 0.00 176.83 178.73 3jws n ILE 369 N -4.42 0.63 -3.40 0.95 -5.35 -1.05 -4.93 119.36 101.79 3jws n ILE 369 Ca 0.09 -0.57 -0.24 0.00 -0.27 0.00 0.00 62.75 61.76 3jws n ILE 369 Cb 0.04 0.24 0.06 0.00 -1.74 0.00 0.00 39.64 38.23 3jws n ILE 369 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 3jws n LYS 370 N 0.70 -6.63 -0.65 6.28 4.76 -0.86 -4.92 118.16 116.84 3jws n LYS 370 Ca 0.14 0.84 0.06 0.00 -2.87 0.00 0.00 58.31 56.48 3jws n LYS 370 Cb 0.38 -5.81 0.15 0.00 -1.84 0.00 0.00 35.03 27.91 3jws n LYS 370 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 3jws n ARG 371 N -4.62 1.18 -1.91 1.97 5.12 0.10 -5.02 116.66 113.49 3jws n ARG 371 Ca -0.03 -2.84 -0.42 0.00 -1.93 0.00 0.00 57.85 52.63 3jws n ARG 371 Cb 0.58 -1.27 -0.03 0.00 -1.16 0.00 0.00 32.46 30.59 3jws n ARG 371 CO 0.00 0.00 0.00 0.12 -1.93 0.00 0.00 177.63 175.82 3jws s PHE 372 N -2.46 2.20 0.00 -1.55 5.36 -1.06 -1.87 117.98 118.61 3jws s PHE 372 Ca 0.34 0.20 0.00 0.00 -0.96 0.00 0.00 56.93 56.51 3jws s PHE 372 Cb 0.34 -3.99 0.00 0.00 -0.34 0.00 0.00 43.02 39.03 3jws s PHE 372 CO -0.07 -4.07 0.00 0.41 -1.46 0.00 0.00 175.22 170.03 3jws n GLY 373 N 4.09 0.92 3.75 13.12 0.00 -1.26 -5.01 105.19 120.80 3jws n GLY 373 Ca 0.17 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 3jws n GLY 373 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3jws s SER 374 N -3.03 4.54 0.26 1.61 1.04 -0.78 -4.79 113.70 112.55 3jws s SER 374 Ca 0.00 2.01 -0.04 0.00 0.48 0.00 0.00 55.95 58.40 3jws s SER 374 Cb 0.00 -2.55 0.52 0.00 0.10 0.00 0.00 66.02 64.09 3jws s SER 374 CO 0.00 -2.01 1.66 0.50 0.98 0.00 0.00 173.24 174.37 3jws h LYS 375 N -0.62 0.20 -0.73 4.02 3.64 -1.96 0.10 116.57 121.23 3jws h LYS 375 Ca -0.45 -0.01 0.01 0.00 -1.27 0.00 0.00 60.65 58.92 3jws h LYS 375 Cb 1.25 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 32.99 3jws h LYS 375 CO 0.51 0.13 0.48 0.00 -2.27 0.00 0.00 179.45 178.30 3jws h ALA 376 N 1.68 0.92 0.28 5.00 0.00 -1.91 0.16 119.26 125.40 3jws h ALA 376 Ca 0.45 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.31 3jws h ALA 376 Cb 0.81 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 3jws h ALA 376 CO -0.59 0.34 -0.32 1.25 0.00 0.00 0.00 179.25 179.93 3jws h HIS 377 N 0.98 -0.85 -0.47 0.00 -0.00 -1.49 -2.17 115.15 111.15 3jws h HIS 377 Ca 0.27 0.01 -0.00 0.00 -0.00 0.00 0.00 60.37 60.64 3jws h HIS 377 Cb -0.11 0.34 -0.02 0.00 -0.00 0.00 0.00 27.41 27.61 3jws h HIS 377 CO -0.02 -0.45 0.27 0.52 -0.00 0.00 0.00 177.93 178.26 3jws h MET 378 N -0.64 0.64 -0.70 5.26 2.07 -0.38 -1.78 114.93 119.40 3jws h MET 378 Ca -0.01 -0.06 -0.01 0.00 -2.07 0.00 0.00 59.70 57.54 3jws h MET 378 Cb 0.60 -0.13 -0.03 0.00 -1.87 0.00 0.00 31.60 30.16 3jws h MET 378 CO -0.08 0.49 0.38 -0.44 1.07 0.00 0.00 176.91 178.32 3jws h ASP 379 N 0.62 0.87 -0.19 1.22 3.32 -0.72 -1.60 116.42 119.94 3jws h ASP 379 Ca 0.17 -0.07 -0.02 0.00 0.02 0.00 0.00 57.03 57.13 3jws h ASP 379 Cb 0.01 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.33 3jws h ASP 379 CO -0.03 0.70 0.05 -0.09 -1.72 0.00 0.00 179.24 178.15 3jws h ARG 380 N 0.98 0.31 -0.61 3.56 9.65 -0.89 -0.13 114.38 127.25 3jws h ARG 380 Ca 0.25 -0.07 0.06 0.00 -1.10 0.00 0.00 59.98 59.11 3jws h ARG 380 Cb 0.03 -0.04 -0.05 0.00 -1.39 0.00 0.00 29.97 28.52 3jws h ARG 380 CO -0.04 0.44 0.32 -0.07 2.80 0.00 0.00 179.97 183.41 3jws h LEU 381 N 0.13 0.45 0.12 3.80 3.38 -1.07 -0.56 115.31 121.55 3jws h LEU 381 Ca 0.06 0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 3jws h LEU 381 Cb 0.27 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.97 3jws h LEU 381 CO 0.00 0.30 -0.06 -0.08 0.09 0.00 0.00 178.44 178.68 3jws h GLU 382 N 0.59 -0.16 -0.87 1.13 4.57 -1.19 -0.68 114.58 117.98 3jws h GLU 382 Ca 0.27 0.01 0.03 0.00 -1.18 0.00 0.00 59.36 58.49 3jws h GLU 382 Cb 0.19 0.04 -0.05 0.00 -0.16 0.00 0.00 28.75 28.77 3jws h GLU 382 CO -0.19 -0.11 0.57 1.49 -1.18 0.00 0.00 179.01 179.59 3jws h GLU 383 N -0.17 1.08 -0.12 1.92 4.81 -0.78 0.31 114.58 121.64 3jws h GLU 383 Ca -0.01 -0.06 -0.06 0.00 -0.13 0.00 0.00 59.36 59.09 3jws h GLU 383 Cb 0.14 -0.24 -0.00 0.00 0.63 0.00 0.00 28.75 29.27 3jws h GLU 383 CO 0.02 0.71 -0.15 0.28 -0.73 0.00 0.00 179.01 179.14 3jws h VAL 384 N 1.11 1.37 -0.15 0.32 2.07 -1.01 -1.16 116.25 118.80 3jws h VAL 384 Ca 0.34 -1.35 0.04 0.00 0.82 0.00 0.00 66.70 66.55 3jws h VAL 384 Cb -0.02 1.98 -0.04 0.00 -1.52 0.00 0.00 31.29 31.69 3jws h VAL 384 CO -0.09 0.39 -0.12 -1.13 0.02 0.00 0.00 177.57 176.63 3jws h ASN 385 N -0.10 -0.39 -0.59 0.57 -0.00 -0.88 0.14 115.58 114.33 3jws h ASN 385 Ca 0.01 0.08 0.05 0.00 -0.00 0.00 0.00 56.30 56.44 3jws h ASN 385 Cb 0.70 0.20 -0.05 0.00 -0.00 0.00 0.00 38.32 39.16 3jws h ASN 385 CO 0.04 -0.16 0.32 0.11 -0.00 0.00 0.00 177.43 177.73 3jws h LYS 386 N -0.14 0.59 -0.70 6.67 1.57 -0.98 -1.70 116.57 121.88 3jws h LYS 386 Ca 0.10 -0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.79 3jws h LYS 386 Cb 0.28 -0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.42 3jws h LYS 386 CO -0.23 0.39 0.22 1.49 -0.57 0.00 0.00 179.45 180.75 3jws h GLU 387 N 0.61 1.08 0.11 3.15 4.81 -0.64 -1.61 114.58 122.09 3jws h GLU 387 Ca 0.26 -0.22 -0.01 0.00 -0.13 0.00 0.00 59.36 59.26 3jws h GLU 387 Cb 0.15 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.36 3jws h GLU 387 CO -0.16 0.92 -0.05 0.82 -0.73 0.00 0.00 179.01 179.81 3jws h ILE 388 N 1.04 1.02 -0.33 2.32 2.04 -0.47 0.11 117.51 123.24 3jws h ILE 388 Ca 0.23 -0.49 0.02 0.00 1.00 0.00 0.00 64.86 65.63 3jws h ILE 388 Cb 0.29 1.33 -0.02 0.00 -0.74 0.00 0.00 36.82 37.68 3jws h ILE 388 CO -0.01 0.12 0.22 -0.08 0.00 0.00 0.00 178.15 178.40 3jws h GLU 389 N -0.37 0.35 0.12 2.37 4.81 -1.25 0.50 114.58 121.11 3jws h GLU 389 Ca -0.01 -0.02 -0.18 0.00 -0.13 0.00 0.00 59.36 59.02 3jws h GLU 389 Cb 0.31 -0.08 0.01 0.00 0.63 0.00 0.00 28.75 29.62 3jws h GLU 389 CO 0.02 0.23 -0.81 1.03 -0.73 0.00 0.00 179.01 178.76 3jws h SER 390 N 0.36 0.38 -0.00 1.04 0.87 -1.19 -3.41 113.55 111.60 3jws h SER 390 Ca 0.13 -0.93 0.00 0.00 -1.23 0.00 0.00 61.79 59.76 3jws h SER 390 Cb 0.09 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 61.92 3jws h SER 390 CO -0.03 1.38 -0.11 0.35 -0.53 0.00 0.00 176.83 177.89 3jws n THR 391 N -4.17 0.00 -0.95 2.23 -2.24 0.36 -5.00 114.28 104.51 3jws n THR 391 Ca -0.15 -0.45 0.00 0.00 -2.27 0.00 0.00 64.05 61.18 3jws n THR 391 Cb 0.79 1.05 0.00 0.00 -2.10 0.00 0.00 70.33 70.06 3jws n THR 391 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 3jws n SER 392 N -0.47 -1.83 -0.81 3.42 7.64 0.18 -4.95 113.62 116.80 3jws n SER 392 Ca 0.02 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.90 3jws n SER 392 Cb 0.09 -0.82 0.00 0.00 -1.01 0.00 0.00 64.21 62.47 3jws n SER 392 CO 0.00 0.00 0.00 1.07 -3.01 0.00 0.00 175.04 173.10 3jws n THR 393 N -2.40 0.00 -3.51 0.44 5.66 -1.25 -4.67 114.28 108.55 3jws n THR 393 Ca 0.00 0.00 -0.11 0.00 -3.05 0.00 0.00 64.05 60.89 3jws n THR 393 Cb 0.05 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 68.81 3jws n THR 393 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 3jws s TYR 394 N -6.38 -0.46 -0.15 1.09 -0.85 -1.26 -2.70 117.35 106.63 3jws s TYR 394 Ca 0.00 0.20 -0.05 0.00 -0.52 0.00 0.00 57.07 56.70 3jws s TYR 394 Cb 0.00 0.59 -0.04 0.00 0.38 0.00 0.00 41.96 42.89 3jws s TYR 394 CO 0.00 -0.93 0.03 -0.65 -1.52 0.00 0.00 175.55 172.48 3jws s GLN 395 N -3.79 3.65 0.29 -3.49 -1.52 -1.26 -5.05 119.66 108.49 3jws s GLN 395 Ca 0.03 -0.38 -0.29 0.00 -1.95 0.00 0.00 55.36 52.78 3jws s GLN 395 Cb -0.02 -3.05 -0.09 0.00 -0.22 0.00 0.00 33.01 29.62 3jws s GLN 395 CO -0.09 0.41 1.08 -0.51 -0.25 0.00 0.00 175.29 175.93 3jws s LEU 396 N -0.03 4.50 0.68 2.90 1.43 -1.26 -5.05 118.68 121.85 3jws s LEU 396 Ca 0.05 2.22 -0.14 0.00 -1.03 0.00 0.00 54.13 55.22 3jws s LEU 396 Cb -0.12 -3.71 0.01 0.00 0.03 0.00 0.00 46.19 42.40 3jws s LEU 396 CO 0.01 -0.17 1.11 -0.54 0.23 0.00 0.00 176.35 176.99 3jws s LYS 397 N -1.58 2.71 0.23 1.70 -0.14 -1.26 -4.84 119.74 116.56 3jws s LYS 397 Ca 0.46 1.36 -0.07 0.00 -1.36 0.00 0.00 55.97 56.36 3jws s LYS 397 Cb -0.30 -1.94 0.37 0.00 -1.68 0.00 0.00 37.83 34.28 3jws s LYS 397 CO 0.39 -1.32 1.73 -0.44 -0.76 0.00 0.00 175.35 174.95 3jws h ASP 398 N -0.16 0.20 -0.98 2.83 3.32 -1.99 -0.41 116.42 119.23 3jws h ASP 398 Ca -0.46 0.10 0.00 0.00 0.02 0.00 0.00 57.03 56.69 3jws h ASP 398 Cb 1.24 0.10 -0.05 0.00 0.22 0.00 0.00 39.33 40.84 3jws h ASP 398 CO 0.54 0.09 0.63 0.71 -1.72 0.00 0.00 179.24 179.48 3jws h THR 399 N 0.39 1.26 -0.48 0.35 1.35 -2.00 -1.76 112.91 112.02 3jws h THR 399 Ca 0.36 -0.51 -0.13 0.00 -0.55 0.00 0.00 66.41 65.58 3jws h THR 399 Cb 0.52 -0.17 -0.01 0.00 -1.73 0.00 0.00 68.15 66.76 3jws h THR 399 CO -0.38 0.26 -0.22 -0.33 -0.25 0.00 0.00 175.52 174.61 3jws h GLU 400 N 1.34 1.00 -0.71 4.72 5.08 -1.65 -1.93 114.58 122.43 3jws h GLU 400 Ca 0.36 -0.43 -0.03 0.00 -1.00 0.00 0.00 59.36 58.26 3jws h GLU 400 Cb -0.12 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.07 3jws h GLU 400 CO -0.07 1.10 0.31 1.25 -1.00 0.00 0.00 179.01 180.60 3jws h LEU 401 N 0.86 0.95 0.14 1.33 5.85 -0.75 0.16 115.31 123.85 3jws h LEU 401 Ca 0.11 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.67 3jws h LEU 401 Cb 0.80 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 41.58 3jws h LEU 401 CO 0.07 0.84 -0.07 0.40 -0.34 0.00 0.00 178.44 179.35 3jws h ILE 402 N 1.00 1.01 -0.64 4.05 2.04 -1.21 -0.72 117.51 123.03 3jws h ILE 402 Ca 0.24 -0.68 0.12 0.00 1.00 0.00 0.00 64.86 65.54 3jws h ILE 402 Cb 0.17 1.43 -0.09 0.00 -0.74 0.00 0.00 36.82 37.59 3jws h ILE 402 CO -0.02 0.16 0.19 0.22 0.00 0.00 0.00 178.15 178.69 3jws h TYR 403 N -0.51 0.31 -0.50 1.37 3.20 -1.29 -1.71 116.97 117.84 3jws h TYR 403 Ca -0.02 0.04 -0.02 0.00 3.14 0.00 0.00 58.73 61.87 3jws h TYR 403 Cb 0.40 -0.04 -0.02 0.00 1.54 0.00 0.00 36.73 38.61 3jws h TYR 403 CO 0.03 0.01 0.24 0.78 -1.64 0.00 0.00 178.16 177.58 3jws h GLY 404 N 0.33 0.78 0.99 1.82 0.00 -0.41 -0.87 103.07 105.71 3jws h GLY 404 Ca 0.34 -0.38 -0.13 0.00 0.00 0.00 0.00 47.33 47.16 3jws h GLY 404 CO -0.39 0.37 -0.32 0.00 0.00 0.00 0.00 176.54 176.19 3jws h ALA 405 N 1.09 0.43 -0.82 3.60 0.00 -0.84 -1.10 119.26 121.62 3jws h ALA 405 Ca 0.17 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.67 3jws h ALA 405 Cb 0.11 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.78 3jws h ALA 405 CO -0.02 0.47 0.52 0.87 0.00 0.00 0.00 179.25 181.09 3jws h LYS 406 N 0.48 1.09 -0.16 0.00 1.57 -1.25 -2.56 116.57 115.75 3jws h LYS 406 Ca 0.04 -0.08 -0.15 0.00 -1.87 0.00 0.00 60.65 58.59 3jws h LYS 406 Cb 0.90 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.97 3jws h LYS 406 CO 0.08 0.75 -0.54 0.45 -0.57 0.00 0.00 179.45 179.62 3jws h HIS 407 N 1.12 0.57 -0.84 -1.35 3.86 -0.95 -0.91 115.15 116.64 3jws h HIS 407 Ca 0.30 -0.20 0.11 0.00 -1.16 0.00 0.00 60.37 59.41 3jws h HIS 407 Cb -0.08 -0.11 -0.08 0.00 1.06 0.00 0.00 27.41 28.20 3jws h HIS 407 CO -0.01 0.90 0.48 0.00 0.86 0.00 0.00 177.93 180.16 3jws h ALA 408 N 1.06 1.23 -0.20 2.45 0.00 -1.03 0.28 119.26 123.05 3jws h ALA 408 Ca 0.01 0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 3jws h ALA 408 Cb 1.06 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.73 3jws h ALA 408 CO 0.10 0.07 -0.11 2.35 0.00 0.00 0.00 179.25 181.65 3jws h TRP 409 N 0.77 0.51 -0.88 0.00 7.01 -1.13 -2.61 115.95 119.61 3jws h TRP 409 Ca 0.42 -0.13 0.15 0.00 2.11 0.00 0.00 58.89 61.44 3jws h TRP 409 Cb 0.44 -0.11 -0.07 0.00 -2.10 0.00 0.00 29.16 27.31 3jws h TRP 409 CO -0.06 0.74 0.57 -0.09 -2.79 0.00 0.00 178.44 176.81 3jws h ARG 410 N 0.13 0.61 -0.01 2.65 2.43 -0.64 -1.12 114.38 118.43 3jws h ARG 410 Ca 0.04 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 3jws h ARG 410 Cb 0.61 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 30.02 3jws h ARG 410 CO 0.03 0.40 -0.05 0.09 -1.51 0.00 0.00 179.97 178.93 3jws n ASN 411 N -4.56 1.03 -4.56 -3.80 3.02 0.94 -4.83 115.26 102.51 3jws n ASN 411 Ca 0.18 -1.20 -0.38 0.00 -0.03 0.00 0.00 54.58 53.15 3jws n ASN 411 Cb 0.51 0.01 -0.03 0.00 -0.61 0.00 0.00 39.78 39.66 3jws n ASN 411 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3jws s ALA 412 N -2.14 2.45 0.47 5.41 0.00 -0.42 -4.70 121.76 122.83 3jws s ALA 412 Ca 0.36 -1.57 0.28 0.00 0.00 0.00 0.00 51.96 51.03 3jws s ALA 412 Cb 0.21 -4.41 1.55 0.00 0.00 0.00 0.00 23.12 20.47 3jws s ALA 412 CO 0.39 -3.77 2.12 0.66 0.00 0.00 0.00 175.76 175.17 3jws h SER 413 N 11.00 0.00 0.14 0.00 4.64 -1.88 -1.59 113.55 125.86 3jws h SER 413 Ca -0.05 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.27 3jws h SER 413 Cb 1.05 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.14 3jws h SER 413 CO 1.31 0.09 -0.01 0.54 -0.87 0.00 0.00 176.83 177.88 3jws n ARG 414 N -3.72 0.91 -3.63 4.77 1.74 -1.26 -0.89 116.66 114.58 3jws n ARG 414 Ca -0.02 -0.10 -0.38 0.00 -0.77 0.00 0.00 57.85 56.58 3jws n ARG 414 Cb 0.19 -1.50 -0.11 0.00 -1.02 0.00 0.00 32.46 30.02 3jws n ARG 414 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3jws n VAL 416 N 5.02 0.00 0.02 0.00 3.14 -1.26 -3.91 118.33 121.34 3jws n VAL 416 Ca -0.14 -0.01 0.07 0.00 -2.96 0.00 0.00 64.34 61.30 3jws n VAL 416 Cb 0.51 -0.09 0.26 0.00 -1.06 0.00 0.00 33.84 33.46 3jws n VAL 416 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 3jws n GLY 417 N 1.48 1.96 0.00 7.55 0.00 -1.26 -4.50 105.19 110.42 3jws n GLY 417 Ca 0.07 -0.61 0.06 0.00 0.00 0.00 0.00 46.02 45.54 3jws n GLY 417 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3jws n ARG 418 N 0.76 0.00 -0.15 1.61 1.74 -1.25 -2.43 116.66 116.94 3jws n ARG 418 Ca 0.19 0.28 0.28 0.00 -0.77 0.00 0.00 57.85 57.83 3jws n ARG 418 Cb 0.67 -1.50 0.72 0.00 -1.02 0.00 0.00 32.46 31.33 3jws n ARG 418 CO 0.00 0.00 0.00 0.97 -1.52 0.00 0.00 177.63 177.08 3jws h ILE 419 N 0.00 0.45 -0.01 0.55 2.10 -1.89 -1.11 117.51 117.60 3jws h ILE 419 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.94 3jws h ILE 419 Cb 0.22 0.52 0.00 0.00 -1.09 0.00 0.00 36.82 36.46 3jws h ILE 419 CO 0.00 0.00 -0.02 0.00 -1.08 0.00 0.00 178.15 177.05 3jws n GLN 420 N -4.07 1.35 -0.30 2.19 1.13 -1.02 -4.66 117.38 112.00 3jws n GLN 420 Ca 0.18 -0.59 0.17 0.00 -1.94 0.00 0.00 57.00 54.81 3jws n GLN 420 Cb 0.97 -1.49 0.43 0.00 0.11 0.00 0.00 30.24 30.26 3jws n GLN 420 CO 0.00 0.00 0.00 0.11 -1.44 0.00 0.00 177.06 175.73 3jws h TRP 421 N 1.45 0.79 0.00 1.08 5.08 -1.42 -1.30 115.95 121.63 3jws h TRP 421 Ca 0.00 0.03 0.00 0.00 1.08 0.00 0.00 58.89 60.00 3jws h TRP 421 Cb 0.34 -0.24 0.00 0.00 -3.00 0.00 0.00 29.16 26.26 3jws h TRP 421 CO 0.00 0.18 -0.01 -1.13 -1.28 0.00 0.00 178.44 176.20 3jws n SER 422 N -4.63 0.10 -1.02 0.11 3.41 -1.26 -3.75 113.62 106.58 3jws n SER 422 Ca 0.22 0.49 0.08 0.00 -0.26 0.00 0.00 58.87 59.40 3jws n SER 422 Cb 0.66 -0.51 0.23 0.00 -0.26 0.00 0.00 64.21 64.33 3jws n SER 422 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3jws n LYS 423 N -1.58 2.40 -1.88 4.33 5.02 -0.49 -4.97 118.16 120.99 3jws n LYS 423 Ca 0.07 -1.88 -0.42 0.00 -2.02 0.00 0.00 58.31 54.05 3jws n LYS 423 Cb 0.35 -1.49 -0.03 0.00 -0.02 0.00 0.00 35.03 33.84 3jws n LYS 423 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 3jws s LEU 424 N -1.13 4.37 -0.18 -0.35 2.96 -1.25 -4.75 118.68 118.35 3jws s LEU 424 Ca 0.35 2.67 -0.22 0.00 -0.22 0.00 0.00 54.13 56.71 3jws s LEU 424 Cb 0.19 -3.59 -0.02 0.00 0.50 0.00 0.00 46.19 43.27 3jws s LEU 424 CO 0.21 -0.87 0.67 -1.58 -1.32 0.00 0.00 176.35 173.46 3jws s GLN 425 N 1.33 4.24 -0.27 1.98 2.00 -0.56 -4.99 119.66 123.39 3jws s GLN 425 Ca 0.72 0.71 -0.08 0.00 -2.00 0.00 0.00 55.36 54.71 3jws s GLN 425 Cb -0.45 -3.57 -0.01 0.00 0.80 0.00 0.00 33.01 29.78 3jws s GLN 425 CO 0.32 -0.24 0.08 0.08 -0.50 0.00 0.00 175.29 175.03 3jws s VAL 426 N 1.89 4.25 -0.29 1.34 1.01 -1.26 -1.15 120.40 126.19 3jws s VAL 426 Ca 0.31 -0.35 -0.13 0.00 0.00 0.00 0.00 61.98 61.81 3jws s VAL 426 Cb -0.16 -3.07 -0.04 0.00 0.00 0.00 0.00 36.38 33.11 3jws s VAL 426 CO 0.11 0.23 0.26 -0.36 0.00 0.00 0.00 175.10 175.34 3jws s PHE 427 N 1.58 3.23 -0.53 5.22 0.08 0.31 -4.99 117.98 122.89 3jws s PHE 427 Ca 0.05 0.15 -0.24 0.00 0.12 0.00 0.00 56.93 57.01 3jws s PHE 427 Cb -0.16 -2.46 0.04 0.00 -0.57 0.00 0.00 43.02 39.87 3jws s PHE 427 CO 0.04 -0.22 0.91 0.34 -0.10 0.00 0.00 175.22 176.19 3jws s ASP 428 N 1.72 6.36 -0.38 1.36 3.68 -1.26 -1.26 116.67 126.90 3jws s ASP 428 Ca 0.09 -0.29 0.06 0.00 2.13 0.00 0.00 52.55 54.54 3jws s ASP 428 Cb -0.16 -2.43 0.51 0.00 -1.45 0.00 0.00 42.92 39.39 3jws s ASP 428 CO 0.11 -1.17 1.57 0.00 0.13 0.00 0.00 175.17 175.81 3jws n ALA 429 N 7.31 4.96 0.92 3.66 0.00 -0.14 -4.72 120.51 132.51 3jws n ALA 429 Ca 0.02 -3.30 0.10 0.00 0.00 0.00 0.00 53.44 50.27 3jws n ALA 429 Cb 0.48 -0.92 0.50 0.00 0.00 0.00 0.00 19.45 19.51 3jws n ALA 429 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3jws n ARG 430 N -1.02 0.23 -0.02 0.00 1.74 -1.13 -2.33 116.66 114.13 3jws n ARG 430 Ca 0.44 0.10 0.13 0.00 -0.77 0.00 0.00 57.85 57.75 3jws n ARG 430 Cb 1.05 -1.50 0.41 0.00 -1.02 0.00 0.00 32.46 31.40 3jws n ARG 430 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 3jws n ASP 431 N -1.33 1.87 -4.77 0.55 5.75 -1.26 -4.53 116.55 112.83 3jws n ASP 431 Ca 0.09 -1.64 -0.40 0.00 -0.01 0.00 0.00 54.79 52.82 3jws n ASP 431 Cb 0.18 -0.03 -0.02 0.00 -1.03 0.00 0.00 41.12 40.22 3jws n ASP 431 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3jws n THR 433 N 0.66 0.00 -4.22 0.00 -2.24 -1.26 -4.77 114.28 102.46 3jws n THR 433 Ca 0.01 -0.03 -0.13 0.00 -2.27 0.00 0.00 64.05 61.64 3jws n THR 433 Cb 0.44 0.34 -0.10 0.00 -2.10 0.00 0.00 70.33 68.91 3jws n THR 433 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 3jws s THR 434 N -1.04 0.81 0.26 4.28 -4.23 -1.26 -4.62 115.64 109.84 3jws s THR 434 Ca 0.00 -1.98 -0.03 0.00 -1.18 0.00 0.00 61.69 58.50 3jws s THR 434 Cb 0.00 -1.88 0.13 0.00 1.34 0.00 0.00 72.50 72.09 3jws s THR 434 CO 0.00 -0.70 1.78 0.00 -0.54 0.00 0.00 174.62 175.16 3jws h ALA 435 N 2.82 1.13 -0.83 3.99 0.00 -1.89 -0.18 119.26 124.29 3jws h ALA 435 Ca -0.36 -0.23 0.01 0.00 0.00 0.00 0.00 54.91 54.33 3jws h ALA 435 Cb 1.19 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.71 3jws h ALA 435 CO 0.64 0.58 0.55 0.45 0.00 0.00 0.00 179.25 181.46 3jws h HIS 436 N 0.83 1.03 -0.64 0.00 -0.00 -1.96 0.28 115.15 114.70 3jws h HIS 436 Ca 0.17 0.02 -0.02 0.00 -0.00 0.00 0.00 60.37 60.55 3jws h HIS 436 Cb 0.36 -0.35 -0.03 0.00 -0.00 0.00 0.00 27.41 27.39 3jws h HIS 436 CO 0.02 0.64 0.30 0.78 -0.00 0.00 0.00 177.93 179.67 3jws h GLY 437 N 1.11 0.97 0.91 2.45 0.00 -1.78 -1.85 103.07 104.89 3jws h GLY 437 Ca 0.31 -0.46 -0.05 0.00 0.00 0.00 0.00 47.33 47.13 3jws h GLY 437 CO -0.08 0.44 0.03 -0.33 0.00 0.00 0.00 176.54 176.61 3jws h MET 438 N 0.91 0.59 -0.51 4.80 0.00 -0.29 -2.09 114.93 118.33 3jws h MET 438 Ca 0.22 -0.17 0.04 0.00 0.00 0.00 0.00 59.70 59.79 3jws h MET 438 Cb 0.10 -0.06 -0.04 0.00 0.00 0.00 0.00 31.60 31.60 3jws h MET 438 CO -0.03 0.69 0.27 0.35 0.00 0.00 0.00 176.91 178.19 3jws h PHE 439 N 0.41 0.51 -0.35 -0.22 3.04 -0.72 -0.21 116.94 119.39 3jws h PHE 439 Ca 0.10 0.02 -0.01 0.00 3.98 0.00 0.00 57.97 62.07 3jws h PHE 439 Cb 0.40 -0.15 -0.02 0.00 2.56 0.00 0.00 35.95 38.74 3jws h PHE 439 CO 0.03 0.26 0.20 -0.97 -2.02 0.00 0.00 178.31 175.81 3jws h ASN 440 N 0.54 0.44 -0.74 0.41 -1.24 -1.20 -0.88 115.58 112.90 3jws h ASN 440 Ca 0.22 -0.08 0.01 0.00 0.71 0.00 0.00 56.30 57.16 3jws h ASN 440 Cb 0.10 -0.11 -0.04 0.00 0.73 0.00 0.00 38.32 39.00 3jws h ASN 440 CO -0.14 0.39 0.49 1.88 -1.29 0.00 0.00 177.43 178.76 3jws h TYR 441 N 0.45 0.93 -0.10 0.67 -1.99 -0.86 -2.26 116.97 113.82 3jws h TYR 441 Ca 0.13 0.02 -0.22 0.00 2.00 0.00 0.00 58.73 60.66 3jws h TYR 441 Cb 0.05 -0.31 0.01 0.00 2.00 0.00 0.00 36.73 38.47 3jws h TYR 441 CO -0.03 0.59 -0.82 0.82 -0.00 0.00 0.00 178.16 178.72 3jws h ILE 442 N 1.00 1.32 -0.32 -2.88 2.04 -0.72 -1.39 117.51 116.56 3jws h ILE 442 Ca 0.27 -2.11 0.00 0.00 1.00 0.00 0.00 64.86 64.03 3jws h ILE 442 Cb -0.12 2.12 -0.02 0.00 -0.74 0.00 0.00 36.82 38.06 3jws h ILE 442 CO -0.06 0.65 0.21 0.00 0.00 0.00 0.00 178.15 178.95 3jws h ASN 444 N 0.43 0.98 0.11 0.00 2.35 -1.27 -0.18 115.58 118.00 3jws h ASN 444 Ca 0.12 -0.09 0.00 0.00 -0.55 0.00 0.00 56.30 55.78 3jws h ASN 444 Cb -0.05 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.07 3jws h ASN 444 CO -0.03 0.78 -0.09 -0.74 -1.65 0.00 0.00 177.43 175.71 3jws h HIS 445 N 1.09 -0.23 -0.77 1.19 -0.00 -0.91 -0.13 115.15 115.40 3jws h HIS 445 Ca 0.28 -0.00 0.01 0.00 -0.00 0.00 0.00 60.37 60.66 3jws h HIS 445 Cb 0.01 0.09 -0.04 0.00 -0.00 0.00 0.00 27.41 27.47 3jws h HIS 445 CO 0.00 -0.14 0.51 0.28 -0.00 0.00 0.00 177.93 178.58 3jws h VAL 446 N -0.21 1.19 -0.32 5.26 2.07 -0.56 0.11 116.25 123.78 3jws h VAL 446 Ca -0.00 -0.36 -0.06 0.00 0.82 0.00 0.00 66.70 67.10 3jws h VAL 446 Cb 0.19 0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 30.01 3jws h VAL 446 CO -0.01 0.19 -0.03 0.50 0.02 0.00 0.00 177.57 178.24 3jws h LYS 447 N 1.04 0.59 0.07 1.57 3.64 -0.91 -1.26 116.57 121.31 3jws h LYS 447 Ca 0.29 -0.21 -0.00 0.00 -1.27 0.00 0.00 60.65 59.46 3jws h LYS 447 Cb -0.11 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 31.67 3jws h LYS 447 CO -0.07 0.74 -0.03 -0.92 -2.27 0.00 0.00 179.45 176.90 3jws h TYR 448 N 0.38 -0.09 -0.71 1.91 3.20 -0.63 -1.57 116.97 119.46 3jws h TYR 448 Ca 0.09 -0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.89 3jws h TYR 448 Cb 0.50 0.03 -0.03 0.00 1.54 0.00 0.00 36.73 38.77 3jws h TYR 448 CO 0.04 0.05 0.18 0.00 -1.64 0.00 0.00 178.16 176.80 3jws h ALA 449 N 0.71 0.97 0.09 1.82 0.00 -0.83 -3.10 119.26 118.92 3jws h ALA 449 Ca -0.01 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 3jws h ALA 449 Cb 0.18 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.70 3jws h ALA 449 CO 0.02 0.67 -0.04 1.15 0.00 0.00 0.00 179.25 181.04 3jws h THR 450 N 1.08 1.06 -6.33 0.00 2.02 -1.15 0.21 112.91 109.80 3jws h THR 450 Ca 0.23 -0.58 -0.48 0.00 0.77 0.00 0.00 66.41 66.35 3jws h THR 450 Cb 0.36 1.44 -0.04 0.00 -1.74 0.00 0.00 68.15 68.17 3jws h THR 450 CO 0.00 0.14 -0.80 -3.20 0.37 0.00 0.00 175.52 172.03 3jws n ASN 451 N -5.02 -3.23 -2.76 4.18 5.15 -0.60 -1.06 115.26 111.93 3jws n ASN 451 Ca -0.08 -0.85 -0.18 0.00 -0.60 0.00 0.00 54.58 52.88 3jws n ASN 451 Cb 0.18 -3.69 0.00 0.00 -0.53 0.00 0.00 39.78 35.74 3jws n ASN 451 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 3jws n LYS 452 N -4.52 -2.87 0.00 1.20 5.02 -1.26 -1.77 118.16 113.96 3jws n LYS 452 Ca -0.08 0.66 0.00 0.00 -2.02 0.00 0.00 58.31 56.87 3jws n LYS 452 Cb 0.58 -5.33 0.00 0.00 -0.02 0.00 0.00 35.03 30.25 3jws n LYS 452 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3jws n GLY 453 N -1.03 2.78 3.04 0.72 0.00 -0.22 -4.93 105.19 105.54 3jws n GLY 453 Ca -0.12 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.47 3jws n GLY 453 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3jws n ASN 454 N 0.00 4.89 -4.74 1.61 4.05 -0.73 -1.23 115.26 119.11 3jws n ASN 454 Ca 0.00 -3.02 -0.41 0.00 0.45 0.00 0.00 54.58 51.60 3jws n ASN 454 Cb 0.00 -1.55 0.00 0.00 1.23 0.00 0.00 39.78 39.46 3jws n ASN 454 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 177.26 174.39 3jws n LEU 455 N 5.05 4.49 -4.09 1.20 4.32 -1.25 -4.59 117.00 122.14 3jws n LEU 455 Ca 0.42 1.18 -0.25 0.00 -0.02 0.00 0.00 56.01 57.35 3jws n LEU 455 Cb 0.39 -1.57 -0.16 0.00 -1.62 0.00 0.00 43.42 40.46 3jws n LEU 455 CO 0.78 -0.17 -0.48 -0.13 -1.22 0.00 0.00 177.39 176.17 3jws s ARG 456 N -2.15 1.58 0.19 3.23 0.52 0.06 -4.98 118.95 117.40 3jws s ARG 456 Ca 0.57 -0.52 -0.30 0.00 -0.52 0.00 0.00 55.73 54.96 3jws s ARG 456 Cb -0.49 -1.38 -0.09 0.00 0.52 0.00 0.00 34.95 33.50 3jws s ARG 456 CO 0.61 0.19 1.37 -1.12 0.02 0.00 0.00 175.30 176.37 3jws s SER 457 N 0.14 6.81 0.07 0.23 0.01 -1.26 -4.42 113.70 115.28 3jws s SER 457 Ca -0.05 2.46 -0.11 0.00 1.31 0.00 0.00 55.95 59.56 3jws s SER 457 Cb -0.11 -2.61 0.01 0.00 0.21 0.00 0.00 66.02 63.52 3jws s SER 457 CO 0.02 -0.61 0.25 0.00 0.41 0.00 0.00 173.24 173.31 3jws s ALA 458 N 0.36 -0.48 -0.02 1.44 0.00 -0.84 -1.50 121.76 120.72 3jws s ALA 458 Ca 0.60 -0.30 -0.02 0.00 0.00 0.00 0.00 51.96 52.23 3jws s ALA 458 Cb -0.38 0.43 0.00 0.00 0.00 0.00 0.00 23.12 23.18 3jws s ALA 458 CO 0.37 -0.47 0.06 -1.50 0.00 0.00 0.00 175.76 174.22 3jws s ILE 459 N -3.26 0.01 -0.12 0.00 2.07 -0.30 -0.68 121.20 118.92 3jws s ILE 459 Ca 0.00 -0.09 0.01 0.00 -1.41 0.00 0.00 60.65 59.16 3jws s ILE 459 Cb 0.02 -0.12 -0.01 0.00 0.13 0.00 0.00 42.46 42.47 3jws s ILE 459 CO -0.08 -0.05 -0.15 -0.89 -1.91 0.00 0.00 174.94 171.86 3jws s THR 460 N -0.12 2.86 -0.27 4.00 2.01 -0.44 -0.53 115.64 123.15 3jws s THR 460 Ca -0.02 -0.73 0.01 0.00 0.31 0.00 0.00 61.69 61.26 3jws s THR 460 Cb -0.01 -2.18 0.05 0.00 0.01 0.00 0.00 72.50 70.37 3jws s THR 460 CO 0.00 0.53 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.77 3jws s ILE 461 N 0.30 2.54 0.73 1.82 1.01 -0.38 -2.99 121.20 124.23 3jws s ILE 461 Ca -0.12 -1.44 -0.08 0.00 0.00 0.00 0.00 60.65 59.01 3jws s ILE 461 Cb -0.16 -2.44 0.07 0.00 0.01 0.00 0.00 42.46 39.94 3jws s ILE 461 CO 0.06 -0.00 1.05 -0.36 0.00 0.00 0.00 174.94 175.69 3jws s PHE 462 N 1.19 2.89 0.36 3.97 0.08 -0.79 -0.97 117.98 124.71 3jws s PHE 462 Ca -0.06 0.49 -0.27 0.00 0.12 0.00 0.00 56.93 57.22 3jws s PHE 462 Cb -0.19 -3.27 -0.12 0.00 -0.57 0.00 0.00 43.02 38.87 3jws s PHE 462 CO -0.04 -1.51 1.18 -2.30 -0.10 0.00 0.00 175.22 172.45 3jws n PRO 463 N -3.02 1.79 -0.92 0.24 -0.02 -1.25 -4.73 135.00 127.09 3jws n PRO 463 Ca 0.08 0.63 -0.32 0.00 -2.02 0.00 0.00 63.50 61.88 3jws n PRO 463 Cb 0.61 -2.20 0.14 0.00 -0.02 0.00 0.00 33.50 32.03 3jws n PRO 463 CO 0.00 0.00 0.00 1.14 1.98 0.00 0.00 175.50 178.62 3jws s GLN 464 N -1.92 1.40 0.43 -0.52 -2.07 -1.26 -4.56 119.66 111.16 3jws s GLN 464 Ca 0.59 1.57 -0.26 0.00 -1.82 0.00 0.00 55.36 55.44 3jws s GLN 464 Cb -0.58 -1.77 -0.09 0.00 -1.09 0.00 0.00 33.01 29.48 3jws s GLN 464 CO 0.60 -2.35 1.38 -2.13 -1.32 0.00 0.00 175.29 171.46 3jws n ARG 465 N -3.81 2.18 0.00 9.60 0.63 0.64 -4.89 116.66 121.01 3jws n ARG 465 Ca 0.12 0.77 0.00 0.00 -0.92 0.00 0.00 57.85 57.82 3jws n ARG 465 Cb 0.52 -2.53 0.00 0.00 0.45 0.00 0.00 32.46 30.89 3jws n ARG 465 CO 0.00 0.00 0.00 0.25 -2.51 0.00 0.00 177.63 175.37 3jws n THR 466 N -0.12 0.00 1.30 5.15 -2.24 -1.26 -4.79 114.28 112.33 3jws n THR 466 Ca 0.05 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 61.96 3jws n THR 466 Cb 0.40 -0.12 0.36 0.00 -2.10 0.00 0.00 70.33 68.87 3jws n THR 466 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3jws n ASP 467 N 0.00 2.01 0.00 3.42 3.85 -1.26 -4.75 116.55 119.82 3jws n ASP 467 Ca 0.00 -1.64 0.00 0.00 -0.71 0.00 0.00 54.79 52.44 3jws n ASP 467 Cb 0.00 0.02 0.00 0.00 -1.35 0.00 0.00 41.12 39.79 3jws n ASP 467 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3jws n GLY 468 N 1.25 1.30 0.60 6.12 0.00 -1.26 -4.37 105.19 108.82 3jws n GLY 468 Ca 0.17 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.29 3jws n GLY 468 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3jws n LYS 469 N -2.00 1.59 -1.16 1.61 5.02 -1.26 -4.52 118.16 117.44 3jws n LYS 469 Ca 0.00 -1.23 0.02 0.00 -2.02 0.00 0.00 58.31 55.08 3jws n LYS 469 Cb 0.00 -1.41 0.12 0.00 -0.02 0.00 0.00 35.03 33.72 3jws n LYS 469 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3jws n HIS 470 N 0.38 0.30 -1.98 2.13 8.25 -1.26 -4.32 115.22 118.72 3jws n HIS 470 Ca 0.10 -1.25 -0.41 0.00 -0.26 0.00 0.00 57.72 55.90 3jws n HIS 470 Cb 0.47 -0.22 -0.02 0.00 1.12 0.00 0.00 29.99 31.34 3jws n HIS 470 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3jws s ASP 471 N -2.87 6.61 -0.06 0.41 -0.00 -1.26 -2.83 116.67 116.68 3jws s ASP 471 Ca 0.37 2.75 -0.25 0.00 -0.00 0.00 0.00 52.55 55.42 3jws s ASP 471 Cb 0.38 -2.64 -0.03 0.00 -0.00 0.00 0.00 42.92 40.63 3jws s ASP 471 CO -0.09 -0.71 0.78 -0.36 -0.00 0.00 0.00 175.17 174.78 3jws s PHE 472 N -0.39 3.58 0.00 4.23 0.40 -1.26 -0.59 117.98 123.95 3jws s PHE 472 Ca 0.57 1.35 0.00 0.00 -0.60 0.00 0.00 56.93 58.25 3jws s PHE 472 Cb -0.43 -2.89 -0.00 0.00 0.51 0.00 0.00 43.02 40.21 3jws s PHE 472 CO 0.48 0.03 -0.01 1.03 0.70 0.00 0.00 175.22 177.46 3jws s ARG 473 N 0.97 0.06 -0.30 0.44 1.81 -0.23 -3.12 118.95 118.58 3jws s ARG 473 Ca 0.41 -0.08 -0.16 0.00 -1.72 0.00 0.00 55.73 54.17 3jws s ARG 473 Cb -0.18 -0.02 -0.02 0.00 -0.45 0.00 0.00 34.95 34.28 3jws s ARG 473 CO 0.20 0.00 0.43 0.08 -0.68 0.00 0.00 175.30 175.33 3jws s VAL 474 N -0.17 5.12 0.18 3.52 1.01 -1.26 -0.85 120.40 127.95 3jws s VAL 474 Ca -0.02 0.46 0.18 0.00 0.00 0.00 0.00 61.98 62.61 3jws s VAL 474 Cb -0.01 -3.81 0.13 0.00 0.00 0.00 0.00 36.38 32.69 3jws s VAL 474 CO -0.00 0.01 1.74 -0.50 0.00 0.00 0.00 175.10 176.34 3jws h TRP 475 N 8.28 0.00 -3.99 5.22 4.06 -1.20 -3.42 115.95 124.89 3jws h TRP 475 Ca -0.30 0.00 -0.54 0.00 2.06 0.00 0.00 58.89 60.11 3jws h TRP 475 Cb 1.15 0.00 0.11 0.00 -1.00 0.00 0.00 29.16 29.42 3jws h TRP 475 CO 0.74 0.38 0.66 -0.80 -3.56 0.00 0.00 178.44 175.85 3jws s ASN 476 N -6.46 5.88 0.12 -3.49 -0.87 -1.26 -4.92 114.94 103.93 3jws s ASN 476 Ca -0.00 2.81 -0.05 0.00 -1.57 0.00 0.00 52.86 54.06 3jws s ASN 476 Cb 0.11 -2.65 -0.14 0.00 -0.02 0.00 0.00 41.25 38.56 3jws s ASN 476 CO 0.69 -1.16 1.26 0.77 -2.57 0.00 0.00 177.10 176.09 3jws h SER 477 N 2.24 0.52 -4.43 -1.22 4.64 -1.91 -3.33 113.55 110.07 3jws h SER 477 Ca -0.51 -0.45 -0.43 0.00 -0.47 0.00 0.00 61.79 59.94 3jws h SER 477 Cb 1.27 -0.16 -0.22 0.00 -0.31 0.00 0.00 62.40 62.97 3jws h SER 477 CO 0.61 1.27 -0.79 -1.10 -0.87 0.00 0.00 176.83 175.95 3jws s GLN 478 N -3.14 0.86 0.25 4.77 -0.21 -1.26 -1.14 119.66 119.80 3jws s GLN 478 Ca -0.06 -0.95 -0.04 0.00 0.02 0.00 0.00 55.36 54.34 3jws s GLN 478 Cb 0.08 -0.90 0.39 0.00 1.00 0.00 0.00 33.01 33.59 3jws s GLN 478 CO 0.87 0.20 1.85 -0.07 -2.12 0.00 0.00 175.29 176.03 3jws h LEU 479 N 4.36 0.89 -8.16 2.90 3.38 -1.22 -3.38 115.31 114.09 3jws h LEU 479 Ca -0.41 0.02 -0.67 0.00 0.09 0.00 0.00 57.88 56.91 3jws h LEU 479 Cb 1.19 -0.16 -0.34 0.00 0.09 0.00 0.00 40.66 41.43 3jws h LEU 479 CO 0.41 0.55 -0.86 -0.63 0.09 0.00 0.00 178.44 178.00 3jws s ILE 480 N -6.04 2.12 0.18 1.22 1.01 -1.26 -4.86 121.20 113.57 3jws s ILE 480 Ca -0.12 -0.94 -0.17 0.00 0.00 0.00 0.00 60.65 59.41 3jws s ILE 480 Cb 0.19 -1.86 0.03 0.00 0.01 0.00 0.00 42.46 40.83 3jws s ILE 480 CO 0.80 0.54 0.49 -0.13 0.00 0.00 0.00 174.94 176.64 3jws s ARG 481 N 1.01 1.31 -0.07 2.79 0.52 -1.26 -4.85 118.95 118.41 3jws s ARG 481 Ca -0.02 -0.84 -0.10 0.00 -0.52 0.00 0.00 55.73 54.25 3jws s ARG 481 Cb -0.15 0.51 -0.05 0.00 0.52 0.00 0.00 34.95 35.79 3jws s ARG 481 CO -0.06 -0.55 0.24 0.71 0.02 0.00 0.00 175.30 175.66 3jws s TYR 482 N -3.86 3.64 0.82 -0.53 1.51 -1.26 -0.96 117.35 116.72 3jws s TYR 482 Ca 0.08 0.69 -0.13 0.00 -1.01 0.00 0.00 57.07 56.71 3jws s TYR 482 Cb -0.00 -2.06 0.09 0.00 -0.11 0.00 0.00 41.96 39.88 3jws s TYR 482 CO -0.05 0.70 1.19 0.00 -1.11 0.00 0.00 175.55 176.28 3jws s ALA 483 N -1.07 1.80 -0.02 3.71 0.00 0.36 -4.40 121.76 122.13 3jws s ALA 483 Ca 0.19 0.77 0.04 0.00 0.00 0.00 0.00 51.96 52.96 3jws s ALA 483 Cb -0.14 -3.47 -0.01 0.00 0.00 0.00 0.00 23.12 19.50 3jws s ALA 483 CO 0.08 -2.34 -0.12 0.20 0.00 0.00 0.00 175.76 173.58 3jws s GLY 484 N -2.30 0.64 -0.10 0.00 0.00 -1.24 -1.42 107.32 102.90 3jws s GLY 484 Ca 0.71 -0.51 -0.01 0.00 0.00 0.00 0.00 44.72 44.92 3jws s GLY 484 CO 0.52 -0.34 -0.05 -0.19 0.00 0.00 0.00 173.10 173.04 3jws s TYR 485 N -0.11 1.16 -0.11 1.90 1.51 0.15 -4.21 117.35 117.63 3jws s TYR 485 Ca 0.01 -0.51 -0.26 0.00 -1.01 0.00 0.00 57.07 55.30 3jws s TYR 485 Cb -0.07 -1.06 -0.02 0.00 -0.11 0.00 0.00 41.96 40.70 3jws s TYR 485 CO 0.00 -0.43 0.86 0.21 -1.11 0.00 0.00 175.55 175.07 3jws s LYS 486 N 1.78 4.38 0.41 -0.62 2.47 -1.26 0.25 119.74 127.15 3jws s LYS 486 Ca 0.04 1.11 -0.02 0.00 -1.56 0.00 0.00 55.97 55.55 3jws s LYS 486 Cb -0.12 -3.53 -0.03 0.00 -1.46 0.00 0.00 37.83 32.69 3jws s LYS 486 CO -0.07 -0.21 0.66 -0.65 0.16 0.00 0.00 175.35 175.24 3jws s GLN 487 N 1.69 3.45 0.33 4.03 -1.52 0.21 -4.96 119.66 122.89 3jws s GLN 487 Ca 0.42 -0.14 0.06 0.00 -1.95 0.00 0.00 55.36 53.76 3jws s GLN 487 Cb -0.18 -2.53 0.73 0.00 -0.22 0.00 0.00 33.01 30.81 3jws s GLN 487 CO 0.17 -0.05 1.84 -1.35 -0.25 0.00 0.00 175.29 175.65 3jws h PRO 488 N 0.49 0.77 0.00 2.91 0.11 -1.97 -1.61 132.00 132.70 3jws h PRO 488 Ca -0.48 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.58 3jws h PRO 488 Cb 1.22 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.15 3jws h PRO 488 CO 0.61 0.51 0.00 -0.40 -0.21 0.00 0.00 178.00 178.51 3jws n ASP 489 N -4.61 0.00 0.00 -2.05 3.85 -1.26 -4.86 116.55 107.62 3jws n ASP 489 Ca 0.19 -0.41 0.00 0.00 -0.71 0.00 0.00 54.79 53.86 3jws n ASP 489 Cb 0.46 -0.08 0.00 0.00 -1.35 0.00 0.00 41.12 40.14 3jws n ASP 489 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3jws n GLY 490 N 0.19 0.97 3.86 6.12 0.00 -0.61 -5.06 105.19 110.66 3jws n GLY 490 Ca 0.12 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.84 3jws n GLY 490 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3jws s SER 491 N -2.83 5.79 -0.10 1.61 1.04 -1.26 -4.81 113.70 113.13 3jws s SER 491 Ca 0.00 1.40 0.02 0.00 0.48 0.00 0.00 55.95 57.85 3jws s SER 491 Cb 0.00 -2.35 -0.02 0.00 0.10 0.00 0.00 66.02 63.76 3jws s SER 491 CO 0.00 -1.15 -0.16 -0.89 0.98 0.00 0.00 173.24 172.02 3jws s THR 492 N -3.18 2.86 -0.15 2.02 2.01 -1.26 -0.62 115.64 117.32 3jws s THR 492 Ca 0.57 -0.75 -0.13 0.00 0.31 0.00 0.00 61.69 61.68 3jws s THR 492 Cb -0.12 -2.16 -0.05 0.00 0.01 0.00 0.00 72.50 70.18 3jws s THR 492 CO 0.54 0.55 0.28 -0.22 -0.69 0.00 0.00 174.62 175.08 3jws s LEU 493 N 0.08 4.26 0.00 4.42 2.96 0.14 -4.92 118.68 125.62 3jws s LEU 493 Ca -0.07 0.51 0.00 0.00 -0.22 0.00 0.00 54.13 54.35 3jws s LEU 493 Cb -0.15 -2.35 0.00 0.00 0.50 0.00 0.00 46.19 44.19 3jws s LEU 493 CO 0.05 0.13 0.00 0.61 -1.32 0.00 0.00 176.35 175.81 3jws n GLY 494 N 3.26 -0.13 3.52 7.98 0.00 -1.26 0.32 105.19 118.89 3jws n GLY 494 Ca -0.13 -1.17 -0.43 0.00 0.00 0.00 0.00 46.02 44.30 3jws n GLY 494 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3jws s ASP 495 N -4.00 6.29 0.58 1.61 -1.08 -0.51 -4.77 116.67 114.80 3jws s ASP 495 Ca 0.00 -0.33 0.28 0.00 -0.52 0.00 0.00 52.55 51.98 3jws s ASP 495 Cb 0.00 -2.28 1.72 0.00 -1.46 0.00 0.00 42.92 40.89 3jws s ASP 495 CO 0.00 -0.65 2.19 -0.65 0.52 0.00 0.00 175.17 176.58 3jws h PRO 496 N 8.73 0.00 0.00 4.34 0.11 -1.80 -1.06 132.00 142.32 3jws h PRO 496 Ca -0.26 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.84 3jws h PRO 496 Cb 1.11 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.22 3jws h PRO 496 CO 0.84 0.00 -0.03 0.00 -0.21 0.00 0.00 178.00 178.60 3jws h ALA 497 N 1.91 1.33 -0.45 -0.75 0.00 -1.93 -3.13 119.26 116.24 3jws h ALA 497 Ca 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.92 3jws h ALA 497 Cb 0.19 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.98 3jws h ALA 497 CO -0.00 0.04 0.00 0.09 0.00 0.00 0.00 179.25 179.38 3jws n ASN 498 N -3.60 3.49 0.15 0.00 3.02 -0.40 -4.66 115.26 113.26 3jws n ASN 498 Ca -0.03 -2.19 -0.15 0.00 -0.03 0.00 0.00 54.58 52.19 3jws n ASN 498 Cb 0.13 -0.37 -0.08 0.00 -0.61 0.00 0.00 39.78 38.85 3jws n ASN 498 CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 3jws h VAL 499 N 2.70 0.14 -0.30 2.41 2.07 -1.64 0.63 116.25 122.26 3jws h VAL 499 Ca 0.00 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.57 3jws h VAL 499 Cb 0.97 0.14 -0.05 0.00 -1.52 0.00 0.00 31.29 30.83 3jws h VAL 499 CO 0.06 0.00 0.02 -0.61 0.02 0.00 0.00 177.57 177.06 3jws h GLN 500 N -0.71 0.12 -0.60 1.57 4.15 -1.86 -0.91 115.11 116.86 3jws h GLN 500 Ca 0.00 -0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.40 3jws h GLN 500 Cb 0.71 -0.03 -0.03 0.00 0.21 0.00 0.00 27.48 28.34 3jws h GLN 500 CO -0.20 0.08 0.33 0.35 -1.93 0.00 0.00 178.83 177.45 3jws h PHE 501 N 0.12 0.83 -0.36 3.99 3.57 -1.84 -2.05 116.94 121.20 3jws h PHE 501 Ca 0.14 -0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.67 3jws h PHE 501 Cb 0.18 -0.26 -0.04 0.00 2.79 0.00 0.00 35.95 38.61 3jws h PHE 501 CO -0.20 0.60 0.10 1.15 -2.23 0.00 0.00 178.31 177.73 3jws h THR 502 N 0.81 0.86 -0.99 4.41 2.02 -0.50 -0.76 112.91 118.77 3jws h THR 502 Ca 0.21 -0.08 0.11 0.00 0.77 0.00 0.00 66.41 67.42 3jws h THR 502 Cb 0.05 0.60 -0.08 0.00 -1.74 0.00 0.00 68.15 66.98 3jws h THR 502 CO -0.03 0.04 0.62 -0.33 0.37 0.00 0.00 175.52 176.19 3jws h GLU 503 N 0.24 0.97 -0.06 6.66 5.08 -0.86 -0.04 114.58 126.58 3jws h GLU 503 Ca 0.17 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.46 3jws h GLU 503 Cb 0.17 -0.22 -0.00 0.00 0.50 0.00 0.00 28.75 29.20 3jws h GLU 503 CO -0.20 0.64 0.01 0.82 -1.00 0.00 0.00 179.01 179.28 3jws h ILE 504 N 1.00 1.22 -0.37 3.13 2.04 -0.65 -1.16 117.51 122.71 3jws h ILE 504 Ca 0.49 -0.66 0.08 0.00 1.00 0.00 0.00 64.86 65.76 3jws h ILE 504 Cb 0.45 1.56 -0.09 0.00 -0.74 0.00 0.00 36.82 38.00 3jws h ILE 504 CO -0.26 0.18 -0.26 0.00 0.00 0.00 0.00 178.15 177.82 3jws h ILE 506 N -0.20 0.95 -0.66 0.00 2.04 -0.95 -0.95 117.51 117.74 3jws h ILE 506 Ca 0.18 -0.18 0.00 0.00 1.00 0.00 0.00 64.86 65.86 3jws h ILE 506 Cb 0.48 0.36 -0.03 0.00 -0.74 0.00 0.00 36.82 36.89 3jws h ILE 506 CO -0.49 0.10 0.43 -0.61 0.00 0.00 0.00 178.15 177.58 3jws h GLN 507 N 0.54 0.87 0.00 2.37 4.15 -0.47 -0.67 115.11 121.90 3jws h GLN 507 Ca 0.24 -0.06 0.00 0.00 0.77 0.00 0.00 58.65 59.61 3jws h GLN 507 Cb 0.16 -0.19 0.00 0.00 0.21 0.00 0.00 27.48 27.65 3jws h GLN 507 CO -0.17 0.58 0.00 1.04 -1.93 0.00 0.00 178.83 178.35 3jws n GLN 508 N -4.43 0.05 0.00 1.69 1.13 0.34 -4.85 117.38 111.31 3jws n GLN 508 Ca 0.07 0.18 0.00 0.00 -1.94 0.00 0.00 57.00 55.31 3jws n GLN 508 Cb 0.05 -1.50 0.00 0.00 0.11 0.00 0.00 30.24 28.90 3jws n GLN 508 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3jws n GLY 509 N 0.30 1.28 3.71 1.08 0.00 -0.26 -4.94 105.19 106.36 3jws n GLY 509 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 3jws n GLY 509 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 3jws s TRP 510 N -2.00 3.13 -0.53 1.61 -0.00 -0.75 -4.97 118.94 115.43 3jws s TRP 510 Ca 0.00 0.79 -0.21 0.00 -0.00 0.00 0.00 56.10 56.67 3jws s TRP 510 Cb 0.00 -3.80 0.05 0.00 -0.00 0.00 0.00 33.47 29.73 3jws s TRP 510 CO 0.00 -2.88 0.77 0.15 -0.00 0.00 0.00 176.95 174.99 3jws s LYS 511 N 1.21 3.21 -0.04 5.86 -0.14 -1.26 -4.41 119.74 124.18 3jws s LYS 511 Ca 0.67 -0.62 -0.27 0.00 -1.36 0.00 0.00 55.97 54.39 3jws s LYS 511 Cb -0.40 -4.09 -0.03 0.00 -1.68 0.00 0.00 37.83 31.64 3jws s LYS 511 CO 0.31 -1.36 0.85 0.00 -0.76 0.00 0.00 175.35 174.38 3jws s ALA 512 N 3.24 3.26 -0.66 5.17 0.00 -1.26 -4.93 121.76 126.58 3jws s ALA 512 Ca 0.22 0.33 0.22 0.00 0.00 0.00 0.00 51.96 52.73 3jws s ALA 512 Cb -0.16 -3.16 0.89 0.00 0.00 0.00 0.00 23.12 20.69 3jws s ALA 512 CO 0.15 -0.19 1.68 -2.30 0.00 0.00 0.00 175.76 175.09 3jws n PRO 513 N 3.91 0.15 -3.60 0.00 -0.02 -1.26 -4.93 135.00 129.25 3jws n PRO 513 Ca 0.03 0.33 -0.23 0.00 -2.02 0.00 0.00 63.50 61.61 3jws n PRO 513 Cb 0.51 -1.76 0.04 0.00 -0.02 0.00 0.00 33.50 32.28 3jws n PRO 513 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3jws n ARG 514 N -2.04 -3.33 -4.18 -0.52 1.74 -1.26 -5.03 116.66 102.04 3jws n ARG 514 Ca 0.03 0.63 -0.28 0.00 -0.77 0.00 0.00 57.85 57.46 3jws n ARG 514 Cb 0.25 -5.02 -0.05 0.00 -1.02 0.00 0.00 32.46 26.62 3jws n ARG 514 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3jws n GLY 515 N -1.52 3.44 0.16 -0.13 0.00 -1.26 -5.07 105.19 100.81 3jws n GLY 515 Ca -0.19 -2.34 0.04 0.00 0.00 0.00 0.00 46.02 43.53 3jws n GLY 515 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3jws h ARG 516 N 0.00 0.00 -2.06 1.61 2.43 -1.93 -3.39 114.38 111.03 3jws h ARG 516 Ca -0.36 0.00 -0.55 0.00 -0.81 0.00 0.00 59.98 58.26 3jws h ARG 516 Cb 1.13 0.00 -0.40 0.00 -0.42 0.00 0.00 29.97 30.28 3jws h ARG 516 CO 0.59 0.43 -1.00 1.19 -1.51 0.00 0.00 179.97 179.67 3jws n PHE 517 N -3.31 0.93 -3.42 2.20 3.01 -1.26 -4.18 117.46 111.42 3jws n PHE 517 Ca 0.01 -3.78 -0.38 0.00 1.01 0.00 0.00 57.45 54.31 3jws n PHE 517 Cb 0.64 -0.42 -0.08 0.00 -0.01 0.00 0.00 39.48 39.61 3jws n PHE 517 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 3jws s ASP 518 N -1.98 6.36 0.03 4.37 1.01 -1.26 -4.94 116.67 120.26 3jws s ASP 518 Ca 0.39 0.42 -0.30 0.00 0.71 0.00 0.00 52.55 53.76 3jws s ASP 518 Cb 0.23 -2.21 -0.06 0.00 1.01 0.00 0.00 42.92 41.89 3jws s ASP 518 CO -0.09 -0.08 1.32 -0.69 0.21 0.00 0.00 175.17 175.84 3jws s VAL 519 N 1.45 3.78 0.55 -1.27 1.01 -1.26 -0.48 120.40 124.18 3jws s VAL 519 Ca 0.17 1.22 -0.19 0.00 0.00 0.00 0.00 61.98 63.18 3jws s VAL 519 Cb -0.15 -3.78 -0.05 0.00 0.00 0.00 0.00 36.38 32.40 3jws s VAL 519 CO 0.08 0.04 1.10 -0.76 0.00 0.00 0.00 175.10 175.56 3jws s LEU 520 N 1.77 3.69 0.71 3.92 1.43 -0.13 -4.87 118.68 125.20 3jws s LEU 520 Ca 0.62 2.05 -0.11 0.00 -1.03 0.00 0.00 54.13 55.66 3jws s LEU 520 Cb -0.31 -4.57 0.01 0.00 0.03 0.00 0.00 46.19 41.36 3jws s LEU 520 CO 0.27 -1.16 1.06 -2.16 0.23 0.00 0.00 176.35 174.59 3jws s PRO 521 N -3.47 2.85 0.28 1.29 0.04 -1.26 -4.78 135.00 129.94 3jws s PRO 521 Ca 0.70 0.87 -0.29 0.00 0.04 0.00 0.00 61.00 62.32 3jws s PRO 521 Cb -0.21 -1.99 -0.09 0.00 0.04 0.00 0.00 34.50 32.25 3jws s PRO 521 CO 0.28 -1.14 0.98 -0.51 0.04 0.00 0.00 177.00 176.65 3jws s LEU 522 N -5.55 4.52 -0.24 -3.56 1.43 0.54 -4.90 118.68 110.93 3jws s LEU 522 Ca 0.58 1.98 0.01 0.00 -1.03 0.00 0.00 54.13 55.68 3jws s LEU 522 Cb -0.14 -3.75 0.06 0.00 0.03 0.00 0.00 46.19 42.39 3jws s LEU 522 CO 0.55 0.01 -0.06 -0.22 0.23 0.00 0.00 176.35 176.86 3jws s LEU 523 N -1.54 2.65 -0.07 1.79 2.96 -1.26 -1.52 118.68 121.70 3jws s LEU 523 Ca 0.45 -1.20 0.04 0.00 -0.22 0.00 0.00 54.13 53.20 3jws s LEU 523 Cb -0.25 -1.21 0.00 0.00 0.50 0.00 0.00 46.19 45.23 3jws s LEU 523 CO 0.31 -0.23 -0.18 -0.76 -1.32 0.00 0.00 176.35 174.17 3jws s LEU 524 N 1.37 1.88 -0.20 -0.68 1.43 -0.57 -0.66 118.68 121.25 3jws s LEU 524 Ca -0.06 -0.40 -0.00 0.00 -1.03 0.00 0.00 54.13 52.64 3jws s LEU 524 Cb -0.19 -1.06 0.02 0.00 0.03 0.00 0.00 46.19 44.99 3jws s LEU 524 CO -0.06 0.12 -0.14 -1.58 0.23 0.00 0.00 176.35 174.91 3jws s GLN 525 N 0.32 2.97 -0.07 1.70 0.74 -0.03 -0.73 119.66 124.57 3jws s GLN 525 Ca -0.12 -0.86 0.02 0.00 0.05 0.00 0.00 55.36 54.45 3jws s GLN 525 Cb -0.15 -2.73 -0.03 0.00 1.10 0.00 0.00 33.01 31.20 3jws s GLN 525 CO 0.05 -0.27 -0.10 0.00 -0.55 0.00 0.00 175.29 174.42 3jws s ALA 526 N 1.31 2.82 -1.43 1.58 0.00 -1.26 -1.07 121.76 123.71 3jws s ALA 526 Ca 0.03 -0.93 -0.09 0.00 0.00 0.00 0.00 51.96 50.97 3jws s ALA 526 Cb -0.14 -1.12 0.05 0.00 0.00 0.00 0.00 23.12 21.91 3jws s ALA 526 CO -0.09 0.54 0.66 -1.71 0.00 0.00 0.00 175.76 175.16 3jws n ASN 527 N 2.38 -4.80 0.00 0.00 4.05 -1.22 -1.00 115.26 114.67 3jws n ASN 527 Ca -0.18 -0.45 0.00 0.00 0.45 0.00 0.00 54.58 54.40 3jws n ASN 527 Cb 0.53 -3.89 0.00 0.00 1.23 0.00 0.00 39.78 37.64 3jws n ASN 527 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 3jws n GLY 528 N -1.43 0.52 3.77 8.20 0.00 0.24 -4.56 105.19 111.94 3jws n GLY 528 Ca -0.03 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.69 3jws n GLY 528 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3jws s ASN 529 N -2.46 3.99 0.39 1.61 0.01 -0.18 -4.88 114.94 113.43 3jws s ASN 529 Ca 0.00 1.31 -0.27 0.00 -0.71 0.00 0.00 52.86 53.18 3jws s ASN 529 Cb 0.00 -2.00 -0.10 0.00 0.41 0.00 0.00 41.25 39.55 3jws s ASN 529 CO 0.00 -2.29 1.47 0.47 -1.51 0.00 0.00 177.10 175.24 3jws n ASP 530 N -3.64 3.65 -4.79 -1.22 8.00 -1.26 -4.41 116.55 112.89 3jws n ASP 530 Ca 0.07 1.20 -0.32 0.00 0.71 0.00 0.00 54.79 56.45 3jws n ASP 530 Cb 0.56 -1.61 0.05 0.00 -0.02 0.00 0.00 41.12 40.10 3jws n ASP 530 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 3jws s PRO 531 N -2.18 2.83 0.06 -0.24 0.04 -1.26 -4.74 135.00 129.51 3jws s PRO 531 Ca 0.55 1.23 0.07 0.00 0.04 0.00 0.00 61.00 62.89 3jws s PRO 531 Cb -0.47 -1.96 -0.03 0.00 0.04 0.00 0.00 34.50 32.08 3jws s PRO 531 CO 0.62 -1.20 -0.19 -1.21 0.04 0.00 0.00 177.00 175.06 3jws s GLU 532 N -4.40 1.20 0.12 4.56 2.02 0.09 -4.82 118.70 117.47 3jws s GLU 532 Ca 0.64 -0.96 -0.21 0.00 0.02 0.00 0.00 54.97 54.45 3jws s GLU 532 Cb -0.18 -1.33 -0.07 0.00 0.10 0.00 0.00 34.13 32.65 3jws s GLU 532 CO 0.45 0.33 0.66 -0.51 0.02 0.00 0.00 175.26 176.21 3jws s LEU 533 N -1.39 4.53 -0.05 1.80 1.43 -1.26 -1.50 118.68 122.23 3jws s LEU 533 Ca 0.06 1.41 -0.05 0.00 -1.03 0.00 0.00 54.13 54.52 3jws s LEU 533 Cb -0.09 -3.12 0.01 0.00 0.03 0.00 0.00 46.19 43.03 3jws s LEU 533 CO 0.02 0.22 0.14 -0.36 0.23 0.00 0.00 176.35 176.61 3jws s PHE 534 N -1.17 -0.15 -0.26 0.29 0.40 -0.57 -4.99 117.98 111.53 3jws s PHE 534 Ca 0.33 0.37 -0.15 0.00 -0.60 0.00 0.00 56.93 56.88 3jws s PHE 534 Cb -0.20 0.05 -0.04 0.00 0.51 0.00 0.00 43.02 43.34 3jws s PHE 534 CO 0.22 -0.07 0.39 -1.14 0.70 0.00 0.00 175.22 175.31 3jws s GLN 535 N 0.07 4.05 0.18 0.44 0.74 -1.26 -0.34 119.66 123.54 3jws s GLN 535 Ca -0.00 0.09 -0.32 0.00 0.05 0.00 0.00 55.36 55.18 3jws s GLN 535 Cb -0.01 -3.63 -0.11 0.00 1.10 0.00 0.00 33.01 30.36 3jws s GLN 535 CO 0.00 -0.24 1.63 0.42 -0.55 0.00 0.00 175.29 176.56 3jws s ILE 536 N 1.94 2.37 0.07 -2.34 1.01 -1.26 -4.90 121.20 118.09 3jws s ILE 536 Ca 0.16 0.27 -0.34 0.00 0.00 0.00 0.00 60.65 60.74 3jws s ILE 536 Cb -0.16 -3.17 -0.13 0.00 0.01 0.00 0.00 42.46 39.01 3jws s ILE 536 CO 0.09 0.02 1.67 -2.65 0.00 0.00 0.00 174.94 174.08 3jws n PRO 537 N 3.97 2.10 0.23 2.79 -0.02 -1.26 -4.84 135.00 137.97 3jws n PRO 537 Ca 0.15 0.76 0.09 0.00 -2.02 0.00 0.00 63.50 62.48 3jws n PRO 537 Cb 0.37 -2.55 0.63 0.00 -0.02 0.00 0.00 33.50 31.93 3jws n PRO 537 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3jws h PRO 538 N 7.00 0.03 0.00 0.52 0.11 -1.95 0.59 132.00 138.30 3jws h PRO 538 Ca -0.46 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3jws h PRO 538 Cb 1.26 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.37 3jws h PRO 538 CO 0.90 0.02 0.00 1.05 -0.21 0.00 0.00 178.00 179.76 3jws h GLU 539 N 0.03 0.00 0.00 1.05 9.09 -2.03 -1.48 114.58 121.24 3jws h GLU 539 Ca 0.03 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.44 3jws h GLU 539 Cb 0.07 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.17 3jws h GLU 539 CO -0.00 0.00 -0.35 -0.07 0.05 0.00 0.00 179.01 178.64 3jws h LEU 540 N 0.00 0.00 -8.13 3.06 4.07 -1.23 -3.44 115.31 109.64 3jws h LEU 540 Ca 0.00 -0.11 -0.71 0.00 0.08 0.00 0.00 57.88 57.14 3jws h LEU 540 Cb 0.23 0.00 -0.21 0.00 1.08 0.00 0.00 40.66 41.77 3jws h LEU 540 CO 0.00 0.05 0.10 -0.69 -1.08 0.00 0.00 178.44 176.82 3jws s VAL 541 N -3.15 4.90 0.01 1.22 1.01 -0.56 -4.80 120.40 119.04 3jws s VAL 541 Ca 0.08 -1.15 -0.30 0.00 0.00 0.00 0.00 61.98 60.60 3jws s VAL 541 Cb 0.12 -4.48 -0.04 0.00 0.00 0.00 0.00 36.38 31.98 3jws s VAL 541 CO 0.67 -1.11 1.10 -0.22 0.00 0.00 0.00 175.10 175.54 3jws s LEU 542 N 2.43 4.35 0.09 3.92 2.96 -1.26 -5.01 118.68 126.15 3jws s LEU 542 Ca 0.11 1.82 0.05 0.00 -0.22 0.00 0.00 54.13 55.89 3jws s LEU 542 Cb -0.24 -3.57 -0.03 0.00 0.50 0.00 0.00 46.19 42.85 3jws s LEU 542 CO 0.04 -0.40 -0.13 -1.61 -1.32 0.00 0.00 176.35 172.94 3jws s GLU 543 N 1.25 0.87 -0.17 1.98 2.02 -1.26 -1.45 118.70 121.93 3jws s GLU 543 Ca 0.55 -1.07 0.00 0.00 0.02 0.00 0.00 54.97 54.47 3jws s GLU 543 Cb -0.25 -0.75 0.04 0.00 0.10 0.00 0.00 34.13 33.26 3jws s GLU 543 CO 0.27 0.15 -0.10 0.08 0.02 0.00 0.00 175.26 175.68 3jws s VAL 544 N -1.78 1.43 0.19 2.63 1.01 0.79 -4.93 120.40 119.75 3jws s VAL 544 Ca 0.02 -0.74 -0.30 0.00 0.00 0.00 0.00 61.98 60.96 3jws s VAL 544 Cb -0.07 -1.48 -0.08 0.00 0.00 0.00 0.00 36.38 34.75 3jws s VAL 544 CO 0.02 0.25 1.27 -2.84 0.00 0.00 0.00 175.10 173.80 3jws s PRO 545 N 1.51 4.43 -0.23 2.72 0.02 -1.26 -1.51 135.00 140.68 3jws s PRO 545 Ca 0.01 1.99 -0.15 0.00 0.02 0.00 0.00 61.00 62.87 3jws s PRO 545 Cb -0.15 -3.21 -0.04 0.00 0.02 0.00 0.00 34.50 31.12 3jws s PRO 545 CO -0.09 -0.19 0.36 0.42 -0.33 0.00 0.00 177.00 177.18 3jws s ILE 546 N 0.03 5.21 0.30 2.83 -1.09 -0.43 -4.86 121.20 123.20 3jws s ILE 546 Ca 0.55 0.60 0.03 0.00 -2.23 0.00 0.00 60.65 59.59 3jws s ILE 546 Cb -0.35 -3.69 -0.05 0.00 -1.58 0.00 0.00 42.46 36.79 3jws s ILE 546 CO 0.38 0.23 0.11 0.00 -1.23 0.00 0.00 174.94 174.43 3jws s ARG 547 N 1.51 1.57 -0.02 2.79 3.03 -1.26 -4.14 118.95 122.43 3jws s ARG 547 Ca 0.16 -1.88 0.07 0.00 2.03 0.00 0.00 55.73 56.12 3jws s ARG 547 Cb -0.15 -0.37 -0.02 0.00 -1.03 0.00 0.00 34.95 33.39 3jws s ARG 547 CO 0.08 -0.34 -0.24 -1.58 -1.13 0.00 0.00 175.30 172.08 3jws s HIS 548 N -3.57 2.23 0.50 5.89 2.46 -1.26 -4.46 115.29 117.08 3jws s HIS 548 Ca 0.35 -0.46 0.20 0.00 0.47 0.00 0.00 55.06 55.63 3jws s HIS 548 Cb 0.07 -1.44 1.34 0.00 -0.13 0.00 0.00 32.58 32.42 3jws s HIS 548 CO 0.15 -0.07 2.11 -1.00 -2.47 0.00 0.00 174.74 173.47 3jws h PRO 549 N 5.62 0.00 0.00 2.88 0.13 -1.92 -3.29 132.00 135.42 3jws h PRO 549 Ca -0.40 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.58 3jws h PRO 549 Cb 1.13 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.24 3jws h PRO 549 CO 0.47 0.08 -1.54 1.63 -0.23 0.00 0.00 178.00 178.41 3jws n LYS 550 N -4.17 1.83 -3.23 0.86 5.02 -1.26 -4.95 118.16 112.26 3jws n LYS 550 Ca -0.03 0.02 -0.44 0.00 -2.02 0.00 0.00 58.31 55.84 3jws n LYS 550 Cb 0.16 -1.20 -0.06 0.00 -0.02 0.00 0.00 35.03 33.91 3jws n LYS 550 CO 0.00 0.00 0.00 -0.06 -0.52 0.00 0.00 177.40 176.82 3jws s PHE 551 N -2.19 3.11 0.34 2.13 0.08 -1.24 -4.93 117.98 115.28 3jws s PHE 551 Ca -0.07 -0.82 0.22 0.00 0.12 0.00 0.00 56.93 56.37 3jws s PHE 551 Cb 0.03 -3.58 1.10 0.00 -0.57 0.00 0.00 43.02 40.00 3jws s PHE 551 CO 0.28 -1.03 1.94 0.22 -0.10 0.00 0.00 175.22 176.53 3jws h ASP 552 N 8.96 0.00 0.80 1.36 3.58 -1.93 -2.33 116.42 126.86 3jws h ASP 552 Ca -0.28 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.17 3jws h ASP 552 Cb 1.10 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.15 3jws h ASP 552 CO 0.98 0.22 0.00 -2.67 -2.88 0.00 0.00 179.24 174.89 3jws n TRP 553 N -3.73 0.00 -0.26 0.28 4.27 -1.26 -3.93 117.44 112.80 3jws n TRP 553 Ca -0.01 0.00 -0.06 0.00 -3.89 0.00 0.00 57.50 53.54 3jws n TRP 553 Cb 0.33 -0.47 0.05 0.00 -1.36 0.00 0.00 31.31 29.86 3jws n TRP 553 CO 0.00 0.00 0.00 0.35 -2.29 0.00 0.00 177.69 175.75 3jws h PHE 554 N 0.00 1.01 -0.27 -2.67 3.04 -1.79 -1.58 116.94 114.69 3jws h PHE 554 Ca 0.00 -0.04 0.06 0.00 3.98 0.00 0.00 57.97 61.98 3jws h PHE 554 Cb 0.40 -0.32 -0.01 0.00 2.56 0.00 0.00 35.95 38.58 3jws h PHE 554 CO 0.00 0.73 0.19 1.57 -2.02 0.00 0.00 178.31 178.78 3jws h LYS 555 N 1.00 0.07 0.00 1.11 2.10 -1.72 -2.16 116.57 116.97 3jws h LYS 555 Ca 0.25 -0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.90 3jws h LYS 555 Cb 0.07 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.39 3jws h LYS 555 CO -0.04 0.04 0.00 -0.44 -2.00 0.00 0.00 179.45 177.02 3jws h ASP 556 N 0.07 0.00 0.00 7.07 3.32 -1.52 -2.49 116.42 122.88 3jws h ASP 556 Ca 0.12 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.17 3jws h ASP 556 Cb 0.41 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.96 3jws h ASP 556 CO -0.01 0.00 0.02 -0.07 -1.72 0.00 0.00 179.24 177.46 3jws h LEU 557 N 0.00 0.00 0.93 1.55 3.38 -1.46 -3.46 115.31 116.26 3jws h LEU 557 Ca 0.00 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.82 3jws h LEU 557 Cb 0.42 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 3jws h LEU 557 CO 0.00 0.00 -0.18 0.61 0.09 0.00 0.00 178.44 178.96 3jws n GLY 558 N -1.13 0.22 3.84 0.83 0.00 -0.94 -5.02 105.19 102.99 3jws n GLY 558 Ca -0.03 -0.60 -0.35 0.00 0.00 0.00 0.00 46.02 45.04 3jws n GLY 558 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3jws s LEU 559 N -2.05 4.30 0.17 0.99 1.43 -1.26 -5.02 118.68 117.24 3jws s LEU 559 Ca 0.00 1.19 -0.09 0.00 -1.03 0.00 0.00 54.13 54.20 3jws s LEU 559 Cb 0.00 -3.46 -0.01 0.00 0.03 0.00 0.00 46.19 42.75 3jws s LEU 559 CO 0.00 0.04 0.29 -1.59 0.23 0.00 0.00 176.35 175.32 3jws s LYS 560 N -2.11 1.17 0.13 1.70 -2.85 -1.26 -1.31 119.74 115.22 3jws s LYS 560 Ca 0.41 -1.19 -0.06 0.00 -1.00 0.00 0.00 55.97 54.14 3jws s LYS 560 Cb -0.15 0.38 -0.02 0.00 -2.06 0.00 0.00 37.83 35.98 3jws s LYS 560 CO 0.20 -0.43 0.17 -0.46 0.10 0.00 0.00 175.35 174.93 3jws s TRP 561 N -3.98 0.53 0.38 1.78 -0.11 -0.57 -4.93 118.94 112.05 3jws s TRP 561 Ca 0.18 -0.92 -0.05 0.00 1.22 0.00 0.00 56.10 56.53 3jws s TRP 561 Cb 0.03 -0.22 -0.05 0.00 -1.50 0.00 0.00 33.47 31.73 3jws s TRP 561 CO 0.01 -0.60 0.67 1.52 -4.62 0.00 0.00 176.95 173.92 3jws s TYR 562 N -3.98 3.51 -0.15 5.86 -0.85 -1.26 -0.15 117.35 120.33 3jws s TYR 562 Ca 0.17 0.73 0.16 0.00 -0.52 0.00 0.00 57.07 57.61 3jws s TYR 562 Cb 0.05 -2.20 -0.01 0.00 0.38 0.00 0.00 41.96 40.19 3jws s TYR 562 CO -0.02 -0.03 1.22 0.78 -1.52 0.00 0.00 175.55 175.99 3jws h GLY 563 N 0.99 0.00 -7.47 5.49 0.00 -1.61 -3.46 103.07 97.02 3jws h GLY 563 Ca -0.48 0.00 -0.71 0.00 0.00 0.00 0.00 47.33 46.14 3jws h GLY 563 CO 0.63 0.00 -0.49 -2.27 0.00 0.00 0.00 176.54 174.41 3jws s LEU 564 N -6.20 5.13 -0.29 3.11 2.96 -1.26 -4.48 118.68 117.65 3jws s LEU 564 Ca 0.02 -1.62 -0.29 0.00 -0.22 0.00 0.00 54.13 52.02 3jws s LEU 564 Cb 0.08 -1.94 0.01 0.00 0.50 0.00 0.00 46.19 44.84 3jws s LEU 564 CO 0.77 -0.53 1.09 -2.16 -1.32 0.00 0.00 176.35 174.19 3jws s PRO 565 N 1.36 4.12 -0.30 0.98 0.04 -1.26 -4.71 135.00 135.22 3jws s PRO 565 Ca 0.04 1.19 -0.03 0.00 0.04 0.00 0.00 61.00 62.23 3jws s PRO 565 Cb -0.23 -3.72 0.11 0.00 0.04 0.00 0.00 34.50 30.70 3jws s PRO 565 CO 0.00 -0.83 0.14 0.00 0.04 0.00 0.00 177.00 176.35 3jws s ALA 566 N 3.56 0.83 -0.01 8.56 0.00 -1.26 -2.53 121.76 130.91 3jws s ALA 566 Ca 0.46 -1.31 -0.30 0.00 0.00 0.00 0.00 51.96 50.80 3jws s ALA 566 Cb -0.14 -1.46 -0.04 0.00 0.00 0.00 0.00 23.12 21.48 3jws s ALA 566 CO 0.13 -1.72 1.21 0.08 0.00 0.00 0.00 175.76 175.46 3jws s VAL 567 N 1.85 4.14 0.00 0.00 1.01 -0.02 -0.70 120.40 126.68 3jws s VAL 567 Ca 0.11 1.50 0.00 0.00 0.00 0.00 0.00 61.98 63.59 3jws s VAL 567 Cb -0.17 -3.97 0.00 0.00 0.00 0.00 0.00 36.38 32.24 3jws s VAL 567 CO -0.29 0.04 0.56 -1.54 0.00 0.00 0.00 175.10 173.87 3jws n SER 568 N 4.73 0.93 -0.67 3.32 3.41 -0.29 -1.11 113.62 123.95 3jws n SER 568 Ca 0.10 -1.31 0.06 0.00 -0.26 0.00 0.00 58.87 57.46 3jws n SER 568 Cb 0.46 0.00 0.16 0.00 -0.26 0.00 0.00 64.21 64.57 3jws n SER 568 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3jws n ASN 569 N -0.16 2.96 -4.95 4.04 6.94 -1.21 -4.30 115.26 118.59 3jws n ASN 569 Ca 0.00 -2.00 -0.23 0.00 -0.02 0.00 0.00 54.58 52.33 3jws n ASN 569 Cb 0.22 -0.24 -0.01 0.00 -2.36 0.00 0.00 39.78 37.39 3jws n ASN 569 CO 0.00 0.00 0.00 -0.04 -1.03 0.00 0.00 177.26 176.19 3jws s MET 570 N -1.00 3.42 -0.15 -3.83 -1.94 -1.26 -4.26 119.30 110.28 3jws s MET 570 Ca 0.24 -0.48 -0.05 0.00 -1.71 0.00 0.00 55.69 53.69 3jws s MET 570 Cb 0.13 -2.72 -0.03 0.00 2.01 0.00 0.00 34.83 34.22 3jws s MET 570 CO 0.16 0.18 0.02 -1.17 -0.01 0.00 0.00 175.02 174.20 3jws s LEU 571 N -4.25 3.59 -0.29 -0.03 0.20 0.67 -4.33 118.68 114.25 3jws s LEU 571 Ca 0.39 0.04 -0.10 0.00 0.69 0.00 0.00 54.13 55.15 3jws s LEU 571 Cb -0.09 -1.87 -0.03 0.00 -0.43 0.00 0.00 46.19 43.76 3jws s LEU 571 CO 0.34 0.23 0.17 -0.22 -0.29 0.00 0.00 176.35 176.58 3jws s LEU 572 N 0.04 4.04 -0.25 -0.68 2.96 -0.33 -0.46 118.68 124.00 3jws s LEU 572 Ca 0.03 -0.24 -0.08 0.00 -0.22 0.00 0.00 54.13 53.62 3jws s LEU 572 Cb -0.13 -2.06 -0.03 0.00 0.50 0.00 0.00 46.19 44.47 3jws s LEU 572 CO 0.02 -0.12 0.10 -0.70 -1.32 0.00 0.00 176.35 174.33 3jws s GLU 573 N 1.69 3.76 -0.10 1.98 2.12 0.03 -0.70 118.70 127.48 3jws s GLU 573 Ca 0.06 -0.43 -0.01 0.00 0.36 0.00 0.00 54.97 54.96 3jws s GLU 573 Cb -0.16 -3.39 0.03 0.00 0.26 0.00 0.00 34.13 30.87 3jws s GLU 573 CO 0.08 -0.13 -0.06 0.42 -0.54 0.00 0.00 175.26 175.04 3jws s ILE 574 N 1.50 0.86 -1.40 -3.70 1.01 -0.66 -1.87 121.20 116.94 3jws s ILE 574 Ca 0.06 -0.18 -0.11 0.00 0.00 0.00 0.00 60.65 60.42 3jws s ILE 574 Cb -0.15 -0.92 0.08 0.00 0.01 0.00 0.00 42.46 41.48 3jws s ILE 574 CO 0.05 0.34 0.62 0.61 0.00 0.00 0.00 174.94 176.56 3jws n GLY 575 N 4.99 -0.49 2.14 6.18 0.00 -1.26 -0.17 105.19 116.57 3jws n GLY 575 Ca -0.11 0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.03 3jws n GLY 575 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3jws n GLY 576 N -1.32 2.07 3.82 -0.02 0.00 -1.26 -3.40 105.19 105.08 3jws n GLY 576 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 3jws n GLY 576 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3jws s LEU 577 N 0.00 4.22 -0.20 0.99 1.43 0.76 -5.05 118.68 120.83 3jws s LEU 577 Ca 0.00 1.42 0.01 0.00 -1.03 0.00 0.00 54.13 54.52 3jws s LEU 577 Cb 0.00 -3.84 0.02 0.00 0.03 0.00 0.00 46.19 42.40 3jws s LEU 577 CO 0.00 -0.08 -0.16 -1.61 0.23 0.00 0.00 176.35 174.74 3jws s GLU 578 N -2.39 2.88 -0.52 1.70 2.02 -1.26 -1.66 118.70 119.46 3jws s GLU 578 Ca 0.48 -0.92 -0.09 0.00 0.02 0.00 0.00 54.97 54.47 3jws s GLU 578 Cb -0.14 -2.71 0.13 0.00 0.10 0.00 0.00 34.13 31.51 3jws s GLU 578 CO 0.19 -0.29 0.40 -0.06 0.02 0.00 0.00 175.26 175.52 3jws s PHE 579 N 1.28 3.45 -0.77 1.61 0.40 0.12 -0.26 117.98 123.80 3jws s PHE 579 Ca 0.02 -1.95 0.24 0.00 -0.60 0.00 0.00 56.93 54.65 3jws s PHE 579 Cb -0.15 -3.51 0.93 0.00 0.51 0.00 0.00 43.02 40.80 3jws s PHE 579 CO -0.10 -0.98 1.75 -1.13 0.70 0.00 0.00 175.22 175.46 3jws n SER 580 N 4.69 0.46 -3.83 1.36 3.41 -1.26 -1.19 113.62 117.26 3jws n SER 580 Ca -0.05 0.57 -0.29 0.00 -0.26 0.00 0.00 58.87 58.84 3jws n SER 580 Cb 0.41 -0.68 -0.16 0.00 -0.26 0.00 0.00 64.21 63.52 3jws n SER 580 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3jws s ALA 581 N -3.11 1.63 -0.38 7.33 0.00 -1.18 -4.62 121.76 121.42 3jws s ALA 581 Ca 0.09 -1.33 0.12 0.00 0.00 0.00 0.00 51.96 50.84 3jws s ALA 581 Cb 0.13 -1.45 0.38 0.00 0.00 0.00 0.00 23.12 22.17 3jws s ALA 581 CO 0.48 -1.35 0.93 0.00 0.00 0.00 0.00 175.76 175.82 3jws n PRO 583 N 0.11 1.85 -4.13 0.00 -0.04 -1.16 -4.61 135.00 127.02 3jws n PRO 583 Ca 0.14 0.66 -0.14 0.00 -0.04 0.00 0.00 63.50 64.13 3jws n PRO 583 Cb 0.73 -2.31 -0.11 0.00 -0.04 0.00 0.00 33.50 31.77 3jws n PRO 583 CO 0.00 0.00 0.00 -0.59 -0.04 0.00 0.00 175.50 174.87 3jws s PHE 584 N 0.15 0.89 0.03 0.54 -0.12 -0.26 -1.33 117.98 117.88 3jws s PHE 584 Ca 0.72 -0.62 -0.00 0.00 -0.05 0.00 0.00 56.93 56.98 3jws s PHE 584 Cb -0.71 -0.51 -0.03 0.00 -0.63 0.00 0.00 43.02 41.14 3jws s PHE 584 CO 0.47 -0.05 -0.03 -1.54 -0.05 0.00 0.00 175.22 174.02 3jws s SER 585 N -2.14 0.34 0.00 1.98 1.04 0.14 -0.84 113.70 114.21 3jws s SER 585 Ca -0.00 -0.64 0.00 0.00 0.48 0.00 0.00 55.95 55.79 3jws s SER 585 Cb -0.05 0.12 0.00 0.00 0.10 0.00 0.00 66.02 66.19 3jws s SER 585 CO -0.00 -0.38 0.00 0.61 0.98 0.00 0.00 173.24 174.45 3jws n GLY 586 N 1.19 4.25 3.17 7.32 0.00 -1.05 -1.99 105.19 118.08 3jws n GLY 586 Ca -0.21 -0.56 -0.10 0.00 0.00 0.00 0.00 46.02 45.14 3jws n GLY 586 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 3jws s TRP 587 N 3.84 0.92 0.40 1.61 -2.14 -1.26 -4.48 118.94 117.83 3jws s TRP 587 Ca 0.00 -1.12 -0.23 0.00 2.66 0.00 0.00 56.10 57.41 3jws s TRP 587 Cb 0.00 -0.53 -0.10 0.00 -3.10 0.00 0.00 33.47 29.74 3jws s TRP 587 CO 0.00 -0.38 0.98 0.71 -2.66 0.00 0.00 176.95 175.60 3jws s TYR 588 N -3.88 3.39 -0.07 1.66 1.51 -1.26 -4.92 117.35 113.78 3jws s TYR 588 Ca 0.20 1.67 -0.19 0.00 -1.01 0.00 0.00 57.07 57.74 3jws s TYR 588 Cb 0.07 -2.96 -0.05 0.00 -0.11 0.00 0.00 41.96 38.92 3jws s TYR 588 CO 0.00 -0.20 0.52 1.41 -1.11 0.00 0.00 175.55 176.18 3jws s MET 589 N -2.68 4.30 0.30 -0.62 -2.45 -1.26 -0.98 119.30 115.92 3jws s MET 589 Ca 0.58 0.56 0.06 0.00 -1.25 0.00 0.00 55.69 55.64 3jws s MET 589 Cb -0.16 -3.39 0.81 0.00 1.25 0.00 0.00 34.83 33.34 3jws s MET 589 CO 0.20 0.25 1.68 0.78 1.05 0.00 0.00 175.02 178.99 3jws h GLY 590 N 6.25 1.63 2.00 2.11 0.00 -1.18 -1.38 103.07 112.50 3jws h GLY 590 Ca -0.43 -0.16 -0.01 0.00 0.00 0.00 0.00 47.33 46.73 3jws h GLY 590 CO 0.73 -0.33 -0.04 -0.91 0.00 0.00 0.00 176.54 175.98 3jws h THR 591 N 0.36 0.78 -0.85 4.70 1.35 -1.94 -0.14 112.91 117.17 3jws h THR 591 Ca 0.60 -0.16 0.09 0.00 -0.55 0.00 0.00 66.41 66.39 3jws h THR 591 Cb 1.20 1.09 -0.07 0.00 -1.73 0.00 0.00 68.15 68.64 3jws h THR 591 CO -0.57 0.04 0.51 -0.33 -0.25 0.00 0.00 175.52 174.92 3jws h GLU 592 N 0.00 0.84 0.00 4.72 5.08 -1.66 -0.82 114.58 122.74 3jws h GLU 592 Ca -0.00 -0.05 -0.07 0.00 -1.00 0.00 0.00 59.36 58.24 3jws h GLU 592 Cb 0.09 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 3jws h GLU 592 CO 0.01 0.56 -0.50 0.82 -1.00 0.00 0.00 179.01 178.89 3jws h ILE 593 N 0.87 0.81 -0.38 3.13 2.04 -1.47 -1.74 117.51 120.77 3jws h ILE 593 Ca 0.40 -1.76 -0.14 0.00 1.00 0.00 0.00 64.86 64.35 3jws h ILE 593 Cb 0.31 1.69 -0.01 0.00 -0.74 0.00 0.00 36.82 38.07 3jws h ILE 593 CO -0.22 0.27 -0.33 1.23 0.00 0.00 0.00 178.15 179.10 3jws h GLY 594 N -1.00 0.92 0.00 5.37 0.00 -1.07 0.10 103.07 107.40 3jws h GLY 594 Ca -0.11 -0.89 -0.01 0.00 0.00 0.00 0.00 47.33 46.32 3jws h GLY 594 CO -0.07 0.81 -0.45 -2.08 0.00 0.00 0.00 176.54 174.75 3jws h VAL 595 N 0.71 0.07 0.05 4.60 2.07 -1.37 -3.33 116.25 119.05 3jws h VAL 595 Ca 0.07 -1.08 -0.00 0.00 0.82 0.00 0.00 66.70 66.51 3jws h VAL 595 Cb 0.89 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 30.83 3jws h VAL 595 CO 0.08 0.02 -0.02 0.03 0.02 0.00 0.00 177.57 177.70 3jws h ARG 596 N -1.00 -0.06 -0.62 1.57 2.47 -1.44 -1.43 114.38 113.87 3jws h ARG 596 Ca -0.02 0.00 -0.05 0.00 -1.26 0.00 0.00 59.98 58.65 3jws h ARG 596 Cb 0.46 0.01 -0.03 0.00 -1.65 0.00 0.00 29.97 28.77 3jws h ARG 596 CO -0.01 0.11 0.18 -0.44 0.56 0.00 0.00 179.97 180.37 3jws h ASP 597 N -1.01 0.91 0.51 7.04 3.32 -1.04 -2.57 116.42 123.58 3jws h ASP 597 Ca -0.01 -0.21 -0.29 0.00 0.02 0.00 0.00 57.03 56.54 3jws h ASP 597 Cb 0.19 -0.24 -0.04 0.00 0.22 0.00 0.00 39.33 39.46 3jws h ASP 597 CO 0.01 0.89 -1.65 1.88 -1.72 0.00 0.00 179.24 178.65 3jws h TYR 598 N 0.89 0.07 0.00 4.55 0.99 -0.97 -2.57 116.97 119.93 3jws h TYR 598 Ca 0.20 -0.05 0.00 0.00 2.00 0.00 0.00 58.73 60.88 3jws h TYR 598 Cb 0.31 -0.00 0.00 0.00 1.00 0.00 0.00 36.73 38.04 3jws h TYR 598 CO 0.02 1.09 -0.91 0.00 -0.00 0.00 0.00 178.16 178.36 3jws n ASP 600 N -1.51 1.84 -0.11 0.00 10.43 -0.97 -4.64 116.55 121.59 3jws n ASP 600 Ca 0.00 1.18 0.09 0.00 2.57 0.00 0.00 54.79 58.63 3jws n ASP 600 Cb 0.19 -1.34 0.44 0.00 1.84 0.00 0.00 41.12 42.24 3jws n ASP 600 CO 0.00 0.00 0.00 0.78 -1.07 0.00 0.00 177.20 176.91 3jws h ASN 601 N 2.59 0.49 -0.43 -2.24 -0.26 -1.93 -2.43 115.58 111.36 3jws h ASN 601 Ca -0.42 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.32 3jws h ASN 601 Cb 1.32 -0.10 0.00 0.00 -1.06 0.00 0.00 38.32 38.48 3jws h ASN 601 CO 0.64 0.31 0.00 -1.20 -1.06 0.00 0.00 177.43 176.12 3jws n SER 602 N -4.48 2.87 0.00 5.81 7.64 -1.26 -4.68 113.62 119.52 3jws n SER 602 Ca 0.09 -2.16 0.00 0.00 1.01 0.00 0.00 58.87 57.81 3jws n SER 602 Cb 0.28 -0.39 0.00 0.00 -1.01 0.00 0.00 64.21 63.08 3jws n SER 602 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3jws n ARG 603 N 0.72 2.21 0.24 1.43 5.12 -0.93 -4.12 116.66 121.32 3jws n ARG 603 Ca 0.16 0.00 0.10 0.00 -1.93 0.00 0.00 57.85 56.18 3jws n ARG 603 Cb 0.51 0.00 0.58 0.00 -1.16 0.00 0.00 32.46 32.40 3jws n ARG 603 CO 0.00 0.00 0.00 1.88 -1.93 0.00 0.00 177.63 177.58 3jws h TYR 604 N 0.00 0.00 -5.78 -1.55 -1.99 -1.63 -3.41 116.97 102.61 3jws h TYR 604 Ca 0.00 0.00 -0.35 0.00 2.00 0.00 0.00 58.73 60.38 3jws h TYR 604 Cb 0.00 0.00 0.14 0.00 2.00 0.00 0.00 36.73 38.87 3jws h TYR 604 CO 0.00 0.20 -0.82 -1.71 -0.00 0.00 0.00 178.16 175.83 3jws n ASN 605 N -3.70 -2.90 -0.50 3.88 4.05 -0.38 -4.92 115.26 110.79 3jws n ASN 605 Ca -0.01 -0.72 0.13 0.00 0.45 0.00 0.00 54.58 54.42 3jws n ASN 605 Cb 0.32 -4.72 0.37 0.00 1.23 0.00 0.00 39.78 36.98 3jws n ASN 605 CO 0.00 0.00 0.00 2.30 -3.05 0.00 0.00 177.26 176.51 3jws n ILE 606 N -4.00 0.00 -0.12 -1.44 -5.35 -0.14 -4.52 119.36 103.79 3jws n ILE 606 Ca -0.24 -0.26 -0.07 0.00 -0.27 0.00 0.00 62.75 61.92 3jws n ILE 606 Cb 0.66 0.70 -0.00 0.00 -1.74 0.00 0.00 39.64 39.25 3jws n ILE 606 CO 0.00 0.00 0.00 -0.07 -1.76 0.00 0.00 176.55 174.72 3jws h LEU 607 N 2.44 -0.94 -0.20 7.28 3.38 -1.87 -1.75 115.31 123.65 3jws h LEU 607 Ca 0.00 0.18 0.01 0.00 0.09 0.00 0.00 57.88 58.16 3jws h LEU 607 Cb 0.60 0.46 -0.01 0.00 0.09 0.00 0.00 40.66 41.80 3jws h LEU 607 CO 0.00 -0.29 0.10 -0.33 0.09 0.00 0.00 178.44 178.01 3jws h GLU 608 N -0.21 0.21 -0.86 1.13 5.08 -1.99 0.36 114.58 118.31 3jws h GLU 608 Ca 0.19 -0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.54 3jws h GLU 608 Cb 0.51 -0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.67 3jws h GLU 608 CO -0.53 0.14 0.57 1.49 -1.00 0.00 0.00 179.01 179.68 3jws h GLU 609 N 0.22 1.13 -0.21 2.33 4.81 -1.78 0.22 114.58 121.30 3jws h GLU 609 Ca 0.08 -0.07 -0.07 0.00 -0.13 0.00 0.00 59.36 59.17 3jws h GLU 609 Cb 0.01 -0.25 -0.00 0.00 0.63 0.00 0.00 28.75 29.13 3jws h GLU 609 CO -0.05 0.75 -0.13 0.28 -0.73 0.00 0.00 179.01 179.13 3jws h VAL 610 N 1.16 1.32 -0.56 0.32 2.07 -1.08 -2.60 116.25 116.88 3jws h VAL 610 Ca 0.32 -1.24 0.02 0.00 0.82 0.00 0.00 66.70 66.61 3jws h VAL 610 Cb -0.13 1.68 -0.03 0.00 -1.52 0.00 0.00 31.29 31.29 3jws h VAL 610 CO -0.07 0.38 0.37 0.00 0.02 0.00 0.00 177.57 178.26 3jws h ALA 611 N 0.68 1.65 0.12 1.67 0.00 -0.53 0.02 119.26 122.87 3jws h ALA 611 Ca 0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 3jws h ALA 611 Cb 0.65 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.23 3jws h ALA 611 CO 0.04 0.31 -0.06 0.87 0.00 0.00 0.00 179.25 180.41 3jws h LYS 612 N 0.71 -0.16 -0.31 0.00 1.57 -0.90 -1.66 116.57 115.83 3jws h LYS 612 Ca 0.21 0.01 0.05 0.00 -1.87 0.00 0.00 60.65 59.05 3jws h LYS 612 Cb -0.02 0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.31 3jws h LYS 612 CO -0.05 0.08 0.21 0.87 -0.57 0.00 0.00 179.45 179.99 3jws h LYS 613 N -0.38 0.21 -0.00 3.15 1.79 -1.11 -0.03 116.57 120.20 3jws h LYS 613 Ca -0.02 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.44 3jws h LYS 613 Cb 0.31 -0.05 0.00 0.00 -1.58 0.00 0.00 32.23 30.91 3jws h LYS 613 CO 0.03 0.14 -0.01 -1.33 -1.08 0.00 0.00 179.45 177.20 3jws n MET 614 N -4.48 0.49 -3.75 3.15 2.81 -0.04 -4.94 117.12 110.35 3jws n MET 614 Ca 0.03 -0.01 -0.24 0.00 -1.81 0.00 0.00 57.70 55.67 3jws n MET 614 Cb 0.23 -1.50 0.03 0.00 -0.71 0.00 0.00 33.22 31.27 3jws n MET 614 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 3jws n ASP 615 N -1.24 -2.51 -4.85 7.83 4.64 -0.02 -4.98 116.55 115.41 3jws n ASP 615 Ca 0.15 -0.79 -0.32 0.00 -1.38 0.00 0.00 54.79 52.45 3jws n ASP 615 Cb 0.23 -4.08 -0.03 0.00 -1.04 0.00 0.00 41.12 36.20 3jws n ASP 615 CO 0.00 0.00 0.00 -0.76 -0.82 0.00 0.00 177.20 175.62 3jws s LEU 616 N -6.88 3.65 -0.46 -2.67 1.43 -0.69 -5.00 118.68 108.07 3jws s LEU 616 Ca 0.23 1.46 -0.28 0.00 -1.03 0.00 0.00 54.13 54.51 3jws s LEU 616 Cb -0.11 -4.39 -0.00 0.00 0.03 0.00 0.00 46.19 41.71 3jws s LEU 616 CO 0.81 -0.56 1.59 -0.62 0.23 0.00 0.00 176.35 177.81 3jws s ASP 617 N -3.14 5.99 0.00 2.29 3.68 -1.26 -4.86 116.67 119.36 3jws s ASP 617 Ca 0.57 0.75 0.18 0.00 2.13 0.00 0.00 52.55 56.17 3jws s ASP 617 Cb -0.10 -2.54 0.39 0.00 -1.45 0.00 0.00 42.92 39.23 3jws s ASP 617 CO 0.32 -1.73 1.31 0.23 0.13 0.00 0.00 175.17 175.43 3jws n MET 618 N 8.50 2.40 0.14 4.34 2.81 -1.26 -4.48 117.12 129.57 3jws n MET 618 Ca 0.18 -2.16 0.00 0.00 -1.81 0.00 0.00 57.70 53.91 3jws n MET 618 Cb 0.49 -1.42 0.14 0.00 -0.71 0.00 0.00 33.22 31.72 3jws n MET 618 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 3jws h ARG 619 N 3.43 0.00 -4.01 0.03 3.08 -2.04 -3.44 114.38 111.43 3jws h ARG 619 Ca 0.00 0.00 -0.33 0.00 0.07 0.00 0.00 59.98 59.72 3jws h ARG 619 Cb 0.85 0.00 -0.31 0.00 0.08 0.00 0.00 29.97 30.59 3jws h ARG 619 CO 0.00 0.61 -0.75 -1.59 -1.07 0.00 0.00 179.97 177.17 3jws s LYS 620 N -3.33 0.41 0.42 0.04 -2.85 -1.26 -5.04 119.74 108.13 3jws s LYS 620 Ca 0.00 -0.07 0.18 0.00 -1.00 0.00 0.00 55.97 55.08 3jws s LYS 620 Cb 0.11 -0.46 1.10 0.00 -2.06 0.00 0.00 37.83 36.52 3jws s LYS 620 CO 0.75 -0.01 1.86 1.79 0.10 0.00 0.00 175.35 179.84 3jws h THR 621 N 5.62 0.68 0.00 3.79 1.35 -1.92 -1.80 112.91 120.62 3jws h THR 621 Ca -0.34 -0.13 0.00 0.00 -0.55 0.00 0.00 66.41 65.38 3jws h THR 621 Cb 1.17 0.26 0.00 0.00 -1.73 0.00 0.00 68.15 67.84 3jws h THR 621 CO 0.49 0.07 0.00 -1.54 -0.25 0.00 0.00 175.52 174.29 3jws n SER 622 N -4.50 0.00 0.13 5.36 3.41 -1.26 -0.01 113.62 116.74 3jws n SER 622 Ca 0.19 -0.02 0.12 0.00 -0.26 0.00 0.00 58.87 58.90 3jws n SER 622 Cb 0.70 -0.27 0.48 0.00 -0.26 0.00 0.00 64.21 64.86 3jws n SER 622 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 3jws n SER 623 N -1.27 0.67 -3.31 4.04 3.41 -0.68 -4.92 113.62 111.57 3jws n SER 623 Ca 0.09 0.65 -0.24 0.00 -0.26 0.00 0.00 58.87 59.12 3jws n SER 623 Cb 0.14 -0.80 0.05 0.00 -0.26 0.00 0.00 64.21 63.34 3jws n SER 623 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3jws n LEU 624 N -2.23 -2.81 -0.14 1.04 4.77 0.98 -4.90 117.00 113.71 3jws n LEU 624 Ca 0.02 -0.42 -0.01 0.00 -0.03 0.00 0.00 56.01 55.57 3jws n LEU 624 Cb 0.25 -2.90 0.23 0.00 -2.33 0.00 0.00 43.42 38.67 3jws n LEU 624 CO 0.21 0.38 1.06 4.11 -1.33 0.00 0.00 177.39 181.82 3jws h TRP 625 N -1.83 0.84 -0.59 -1.77 5.08 -1.82 -1.01 115.95 114.84 3jws h TRP 625 Ca -0.54 -0.04 -0.05 0.00 1.08 0.00 0.00 58.89 59.34 3jws h TRP 625 Cb 1.36 -0.26 -0.03 0.00 -3.00 0.00 0.00 29.16 27.24 3jws h TRP 625 CO 0.54 0.65 0.19 0.87 -1.28 0.00 0.00 178.44 179.41 3jws h LYS 626 N 0.83 0.92 -0.49 0.12 1.57 -1.90 -1.82 116.57 115.80 3jws h LYS 626 Ca 0.20 -0.19 -0.10 0.00 -1.87 0.00 0.00 60.65 58.68 3jws h LYS 626 Cb 0.16 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 3jws h LYS 626 CO -0.02 0.81 -0.11 -0.44 -0.57 0.00 0.00 179.45 179.12 3jws h ASP 627 N 0.84 0.89 0.03 0.86 5.19 -1.80 -1.28 116.42 121.16 3jws h ASP 627 Ca 0.19 -0.28 -0.00 0.00 -0.62 0.00 0.00 57.03 56.32 3jws h ASP 627 Cb 0.27 -0.24 0.00 0.00 0.18 0.00 0.00 39.33 39.54 3jws h ASP 627 CO -0.01 1.02 -0.02 1.56 -3.12 0.00 0.00 179.24 178.68 3jws h GLN 628 N 0.81 -0.04 -0.38 3.56 4.20 -1.05 -2.60 115.11 119.60 3jws h GLN 628 Ca 0.13 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.81 3jws h GLN 628 Cb 0.63 0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.40 3jws h GLN 628 CO 0.04 0.18 0.08 0.00 -0.67 0.00 0.00 178.83 178.46 3jws h ALA 629 N 0.70 1.43 -0.09 3.87 0.00 -1.27 -2.84 119.26 121.06 3jws h ALA 629 Ca -0.00 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.74 3jws h ALA 629 Cb 0.24 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 3jws h ALA 629 CO 0.01 0.42 0.06 1.25 0.00 0.00 0.00 179.25 180.98 3jws h LEU 630 N 0.55 0.10 -0.49 0.00 5.85 -1.06 -1.63 115.31 118.65 3jws h LEU 630 Ca 0.13 -0.03 -0.00 0.00 0.84 0.00 0.00 57.88 58.82 3jws h LEU 630 Cb 0.24 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.22 3jws h LEU 630 CO -0.00 0.10 0.30 0.58 -0.34 0.00 0.00 178.44 179.08 3jws h VAL 631 N 0.10 1.14 -0.83 1.05 2.07 -1.34 -2.45 116.25 115.99 3jws h VAL 631 Ca 0.03 -0.31 0.02 0.00 0.82 0.00 0.00 66.70 67.25 3jws h VAL 631 Cb 0.02 0.48 -0.04 0.00 -1.52 0.00 0.00 31.29 30.22 3jws h VAL 631 CO -0.01 0.15 0.54 -0.33 0.02 0.00 0.00 177.57 177.94 3jws h GLU 632 N 0.65 1.06 -0.85 1.57 4.39 -1.25 -0.80 114.58 119.36 3jws h GLU 632 Ca 0.18 -0.06 -0.02 0.00 0.34 0.00 0.00 59.36 59.79 3jws h GLU 632 Cb -0.02 -0.24 -0.04 0.00 -0.10 0.00 0.00 28.75 28.35 3jws h GLU 632 CO -0.03 0.70 0.46 0.82 -1.16 0.00 0.00 179.01 179.80 3jws h ILE 633 N 1.10 1.25 -0.02 3.13 2.04 -1.15 -1.40 117.51 122.46 3jws h ILE 633 Ca 0.31 -0.64 -0.15 0.00 1.00 0.00 0.00 64.86 65.39 3jws h ILE 633 Cb -0.09 0.12 -0.02 0.00 -0.74 0.00 0.00 36.82 36.09 3jws h ILE 633 CO -0.08 0.29 -0.66 0.78 0.00 0.00 0.00 178.15 178.47 3jws h ASN 634 N 1.19 0.10 -0.22 1.72 2.35 -0.94 -1.72 115.58 118.06 3jws h ASN 634 Ca 0.30 -0.07 -0.01 0.00 -0.55 0.00 0.00 56.30 55.97 3jws h ASN 634 Cb 0.05 -0.03 -0.01 0.00 0.05 0.00 0.00 38.32 38.38 3jws h ASN 634 CO -0.05 0.73 0.10 0.40 -1.65 0.00 0.00 177.43 176.97 3jws h ILE 635 N 0.06 1.14 -0.44 2.81 2.04 -0.89 -2.71 117.51 119.52 3jws h ILE 635 Ca -0.01 -0.42 0.06 0.00 1.00 0.00 0.00 64.86 65.48 3jws h ILE 635 Cb 1.18 1.02 -0.05 0.00 -0.74 0.00 0.00 36.82 38.23 3jws h ILE 635 CO 0.09 0.14 0.15 0.00 0.00 0.00 0.00 178.15 178.54 3jws h ALA 636 N 0.96 0.52 -0.32 1.87 0.00 -1.05 -0.72 119.26 120.52 3jws h ALA 636 Ca 0.07 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 3jws h ALA 636 Cb 0.13 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3jws h ALA 636 CO -0.01 -0.24 0.17 0.28 0.00 0.00 0.00 179.25 179.45 3jws h VAL 637 N 0.32 1.14 -0.39 0.00 2.07 -1.27 -0.79 116.25 117.33 3jws h VAL 637 Ca 0.20 -0.38 -0.03 0.00 0.82 0.00 0.00 66.70 67.32 3jws h VAL 637 Cb 0.20 0.81 -0.02 0.00 -1.52 0.00 0.00 31.29 30.76 3jws h VAL 637 CO -0.21 0.14 0.12 -0.07 0.02 0.00 0.00 177.57 177.57 3jws h LEU 638 N 0.39 0.57 -1.17 2.57 3.38 -1.32 -2.43 115.31 117.29 3jws h LEU 638 Ca 0.11 -0.20 0.01 0.00 0.09 0.00 0.00 57.88 57.88 3jws h LEU 638 Cb 0.08 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 40.64 3jws h LEU 638 CO -0.02 0.62 0.54 0.22 0.09 0.00 0.00 178.44 179.89 3jws h TYR 639 N 0.48 1.05 -0.06 1.13 3.20 -0.96 -1.32 116.97 120.49 3jws h TYR 639 Ca 0.13 0.02 -0.13 0.00 3.14 0.00 0.00 58.73 61.88 3jws h TYR 639 Cb 0.26 -0.35 0.01 0.00 1.54 0.00 0.00 36.73 38.18 3jws h TYR 639 CO 0.01 0.67 -0.47 0.77 -1.64 0.00 0.00 178.16 177.49 3jws h SER 640 N 1.12 0.52 -0.00 -2.11 0.02 -0.94 -1.15 113.55 111.00 3jws h SER 640 Ca 0.30 -0.69 0.00 0.00 -0.84 0.00 0.00 61.79 60.57 3jws h SER 640 Cb -0.11 -0.15 -0.00 0.00 0.14 0.00 0.00 62.40 62.27 3jws h SER 640 CO -0.06 1.12 0.00 -0.26 -1.14 0.00 0.00 176.83 176.49 3jws h PHE 641 N -0.05 0.00 -0.60 3.45 -1.00 -1.40 -1.83 116.94 115.51 3jws h PHE 641 Ca -0.04 0.00 -0.00 0.00 2.81 0.00 0.00 57.97 60.73 3jws h PHE 641 Cb 1.15 -0.00 -0.03 0.00 3.61 0.00 0.00 35.95 40.68 3jws h PHE 641 CO 0.13 0.02 0.36 1.96 -1.61 0.00 0.00 178.31 179.17 3jws h GLN 642 N -0.02 0.81 -0.70 1.51 4.20 -1.27 -0.25 115.11 119.38 3jws h GLN 642 Ca 0.00 -0.07 -0.01 0.00 0.06 0.00 0.00 58.65 58.63 3jws h GLN 642 Cb 0.02 -0.17 -0.03 0.00 0.30 0.00 0.00 27.48 27.60 3jws h GLN 642 CO -0.00 0.58 0.39 0.77 -0.67 0.00 0.00 178.83 179.90 3jws h SER 643 N 0.81 0.86 -0.11 1.46 0.02 -1.16 -1.82 113.55 113.61 3jws h SER 643 Ca 0.21 -0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 3jws h SER 643 Cb -0.02 -0.22 0.00 0.00 0.14 0.00 0.00 62.40 62.30 3jws h SER 643 CO -0.04 0.69 0.00 0.47 -1.14 0.00 0.00 176.83 176.81 3jws n ASP 644 N -4.37 1.28 -3.57 3.07 8.00 -0.70 -4.93 116.55 115.33 3jws n ASP 644 Ca 0.07 -1.60 -0.23 0.00 0.71 0.00 0.00 54.79 53.74 3jws n ASP 644 Cb 0.09 -0.07 0.08 0.00 -0.02 0.00 0.00 41.12 41.21 3jws n ASP 644 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 3jws n LYS 645 N 0.05 -7.79 -4.16 -1.24 5.02 -0.48 -4.99 118.16 104.58 3jws n LYS 645 Ca 0.16 0.83 -0.35 0.00 -2.02 0.00 0.00 58.31 56.94 3jws n LYS 645 Cb 0.28 -5.89 -0.13 0.00 -0.02 0.00 0.00 35.03 29.28 3jws n LYS 645 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3jws s VAL 646 N -3.33 3.87 0.12 -0.18 1.01 -0.23 -4.27 120.40 117.39 3jws s VAL 646 Ca 0.50 -0.35 -0.35 0.00 0.00 0.00 0.00 61.98 61.78 3jws s VAL 646 Cb -0.22 -2.73 -0.15 0.00 0.00 0.00 0.00 36.38 33.28 3jws s VAL 646 CO 0.73 0.45 1.49 0.41 0.00 0.00 0.00 175.10 178.18 3jws n THR 647 N 4.10 0.01 -3.61 3.92 -1.04 -0.37 -4.22 114.28 113.07 3jws n THR 647 Ca -0.17 -0.00 -0.14 0.00 -2.04 0.00 0.00 64.05 61.69 3jws n THR 647 Cb 0.52 -1.26 -0.06 0.00 -1.82 0.00 0.00 70.33 67.71 3jws n THR 647 CO 0.00 0.00 0.00 -0.51 -0.64 0.00 0.00 175.07 173.92 3jws s ILE 648 N 0.81 0.03 -0.02 12.58 2.07 -1.26 -4.33 121.20 131.09 3jws s ILE 648 Ca 0.81 -0.27 0.05 0.00 -1.41 0.00 0.00 60.65 59.83 3jws s ILE 648 Cb -0.79 -0.91 -0.01 0.00 0.13 0.00 0.00 42.46 40.88 3jws s ILE 648 CO 0.42 -0.15 -0.18 0.54 -1.91 0.00 0.00 174.94 173.65 3jws s VAL 649 N -1.97 1.46 0.62 4.00 0.11 -0.15 -5.00 120.40 119.47 3jws s VAL 649 Ca -0.08 -0.77 -0.08 0.00 -2.93 0.00 0.00 61.98 58.12 3jws s VAL 649 Cb -0.01 -1.22 -0.00 0.00 -1.53 0.00 0.00 36.38 33.61 3jws s VAL 649 CO 0.02 0.41 0.97 1.51 -3.33 0.00 0.00 175.10 174.68 3jws s ASP 650 N -0.28 5.69 0.42 3.54 -4.77 -1.26 -0.60 116.67 119.41 3jws s ASP 650 Ca 0.04 0.96 0.21 0.00 -3.30 0.00 0.00 52.55 50.46 3jws s ASP 650 Cb -0.09 -1.93 0.92 0.00 -1.09 0.00 0.00 42.92 40.73 3jws s ASP 650 CO 0.00 -1.08 1.85 1.12 0.70 0.00 0.00 175.17 177.76 3jws h HIS 651 N -0.31 0.00 0.04 2.11 2.07 -1.98 -1.52 115.15 115.55 3jws h HIS 651 Ca -0.45 0.00 -0.00 0.00 -2.85 0.00 0.00 60.37 57.07 3jws h HIS 651 Cb 1.24 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.22 3jws h HIS 651 CO 0.52 0.29 -0.02 0.45 -3.07 0.00 0.00 177.93 176.10 3jws h HIS 652 N 0.00 -0.05 -0.28 6.12 3.86 -1.96 -2.59 115.15 120.25 3jws h HIS 652 Ca -0.00 -0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.15 3jws h HIS 652 Cb 0.69 0.02 -0.01 0.00 1.06 0.00 0.00 27.41 29.17 3jws h HIS 652 CO 0.00 0.25 -0.05 1.03 0.86 0.00 0.00 177.93 180.02 3jws h SER 653 N -0.34 0.53 -0.85 2.45 0.87 -1.92 -2.13 113.55 112.16 3jws h SER 653 Ca -0.01 -0.35 -0.01 0.00 -1.23 0.00 0.00 61.79 60.19 3jws h SER 653 Cb 0.32 -0.15 -0.04 0.00 -0.44 0.00 0.00 62.40 62.09 3jws h SER 653 CO 0.01 0.76 0.50 0.00 -0.53 0.00 0.00 176.83 177.57 3jws h ALA 654 N 0.79 1.09 -0.24 6.23 0.00 -1.36 -1.18 119.26 124.59 3jws h ALA 654 Ca 0.07 -0.11 -0.17 0.00 0.00 0.00 0.00 54.91 54.71 3jws h ALA 654 Cb 0.52 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.97 3jws h ALA 654 CO 0.02 0.57 -0.49 1.79 0.00 0.00 0.00 179.25 181.14 3jws h THR 655 N 1.18 1.30 -0.36 0.00 1.35 -1.43 -0.24 112.91 114.70 3jws h THR 655 Ca 0.30 -1.70 0.04 0.00 -0.55 0.00 0.00 66.41 64.50 3jws h THR 655 Cb -0.02 1.75 -0.04 0.00 -1.73 0.00 0.00 68.15 68.12 3jws h THR 655 CO -0.05 0.54 0.14 -0.08 -0.25 0.00 0.00 175.52 175.82 3jws h GLU 656 N 0.50 0.29 -0.92 4.72 4.81 -1.22 -2.05 114.58 120.71 3jws h GLU 656 Ca 0.01 -0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 3jws h GLU 656 Cb 1.10 -0.07 -0.04 0.00 0.63 0.00 0.00 28.75 30.37 3jws h GLU 656 CO 0.11 0.19 0.54 0.77 -0.73 0.00 0.00 179.01 179.90 3jws h SER 657 N 0.30 1.12 -0.88 1.04 0.02 -1.14 -2.70 113.55 111.31 3jws h SER 657 Ca 0.16 -0.08 0.01 0.00 -0.84 0.00 0.00 61.79 61.04 3jws h SER 657 Cb 0.12 -0.28 -0.04 0.00 0.14 0.00 0.00 62.40 62.34 3jws h SER 657 CO -0.15 0.87 0.58 0.15 -1.14 0.00 0.00 176.83 177.13 3jws h PHE 658 N 1.28 1.11 -0.22 3.45 3.57 -0.63 -0.38 116.94 125.11 3jws h PHE 658 Ca 0.33 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.85 3jws h PHE 658 Cb -0.03 -0.37 -0.01 0.00 2.79 0.00 0.00 35.95 38.32 3jws h PHE 658 CO 0.01 0.70 0.14 0.82 -2.23 0.00 0.00 178.31 177.75 3jws h ILE 659 N 1.19 1.07 -0.81 1.41 1.08 -1.15 0.21 117.51 120.51 3jws h ILE 659 Ca 0.32 -0.15 0.06 0.00 -0.39 0.00 0.00 64.86 64.70 3jws h ILE 659 Cb -0.13 0.77 -0.06 0.00 -3.07 0.00 0.00 36.82 34.33 3jws h ILE 659 CO -0.07 0.07 0.50 0.11 -0.69 0.00 0.00 178.15 178.07 3jws h LYS 660 N 0.29 0.89 -0.54 2.37 1.57 -1.22 -0.28 116.57 119.66 3jws h LYS 660 Ca 0.08 -0.05 -0.05 0.00 -1.87 0.00 0.00 60.65 58.76 3jws h LYS 660 Cb -0.01 -0.20 -0.02 0.00 0.08 0.00 0.00 32.23 32.07 3jws h LYS 660 CO -0.02 0.59 0.15 1.25 -0.57 0.00 0.00 179.45 180.85 3jws h HIS 661 N 0.92 0.89 -0.45 -1.35 2.76 -0.51 -1.31 115.15 116.09 3jws h HIS 661 Ca 0.35 -0.10 -0.06 0.00 -2.20 0.00 0.00 60.37 58.36 3jws h HIS 661 Cb 0.15 -0.25 -0.02 0.00 1.55 0.00 0.00 27.41 28.84 3jws h HIS 661 CO -0.04 0.77 0.06 1.98 -1.30 0.00 0.00 177.93 179.39 3jws h MET 662 N 0.75 0.76 -0.38 5.26 1.85 -0.19 0.41 114.93 123.39 3jws h MET 662 Ca 0.17 -0.21 0.00 0.00 -0.61 0.00 0.00 59.70 59.05 3jws h MET 662 Cb 0.31 -0.08 -0.02 0.00 0.43 0.00 0.00 31.60 32.24 3jws h MET 662 CO -0.00 0.79 0.24 0.93 -0.40 0.00 0.00 176.91 178.47 3jws h GLU 663 N 0.62 0.51 -0.28 0.39 5.08 -0.89 -1.35 114.58 118.67 3jws h GLU 663 Ca 0.14 -0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.51 3jws h GLU 663 Cb 0.41 -0.11 -0.05 0.00 0.50 0.00 0.00 28.75 29.50 3jws h GLU 663 CO 0.01 0.36 -0.05 -0.97 -1.00 0.00 0.00 179.01 177.37 3jws h ASN 664 N 0.51 -0.21 -0.85 1.42 -1.24 -0.88 -2.54 115.58 111.79 3jws h ASN 664 Ca 0.14 0.08 0.01 0.00 0.71 0.00 0.00 56.30 57.23 3jws h ASN 664 Cb -0.03 0.15 -0.04 0.00 0.73 0.00 0.00 38.32 39.13 3jws h ASN 664 CO -0.03 -0.07 0.56 -0.33 -1.29 0.00 0.00 177.43 176.27 3jws h GLU 665 N 0.03 1.12 -0.78 6.67 4.39 -0.71 0.87 114.58 126.17 3jws h GLU 665 Ca 0.13 -0.07 0.01 0.00 0.34 0.00 0.00 59.36 59.76 3jws h GLU 665 Cb 0.19 -0.25 -0.04 0.00 -0.10 0.00 0.00 28.75 28.55 3jws h GLU 665 CO -0.26 0.75 0.51 1.88 -1.16 0.00 0.00 179.01 180.73 3jws h TYR 666 N 1.15 1.00 -0.05 4.33 -1.99 -1.07 0.21 116.97 120.55 3jws h TYR 666 Ca 0.31 0.02 -0.07 0.00 2.00 0.00 0.00 58.73 60.99 3jws h TYR 666 Cb -0.12 -0.34 0.00 0.00 2.00 0.00 0.00 36.73 38.28 3jws h TYR 666 CO -0.01 0.64 -0.23 0.00 -0.00 0.00 0.00 178.16 178.56 3jws h ARG 667 N 1.07 0.24 0.01 4.88 3.08 -0.99 -1.37 114.38 121.29 3jws h ARG 667 Ca 0.29 -0.19 -0.24 0.00 0.07 0.00 0.00 59.98 59.90 3jws h ARG 667 Cb -0.11 0.04 -0.03 0.00 0.08 0.00 0.00 29.97 29.95 3jws h ARG 667 CO -0.06 0.85 -1.26 0.00 -1.07 0.00 0.00 179.97 178.42 3jws n ARG 669 N -3.26 2.05 -0.57 0.00 0.63 0.68 -5.01 116.66 111.17 3jws n ARG 669 Ca -0.07 -0.04 0.00 0.00 -0.92 0.00 0.00 57.85 56.83 3jws n ARG 669 Cb 0.98 -1.03 0.00 0.00 0.45 0.00 0.00 32.46 32.86 3jws n ARG 669 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3jws n GLY 670 N 1.71 0.70 0.00 5.14 0.00 -0.52 -4.62 105.19 107.60 3jws n GLY 670 Ca -0.00 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.93 3jws n GLY 670 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3jws n GLY 671 N -2.57 1.52 3.03 -0.02 0.00 -1.10 -0.50 105.19 105.55 3jws n GLY 671 Ca 0.00 -1.15 -0.02 0.00 0.00 0.00 0.00 46.02 44.85 3jws n GLY 671 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jws s PRO 673 N 2.70 4.36 -0.11 0.00 0.04 -1.26 -4.60 135.00 136.12 3jws s PRO 673 Ca 0.14 2.11 -0.08 0.00 0.04 0.00 0.00 61.00 63.20 3jws s PRO 673 Cb -0.14 -3.18 0.04 0.00 0.04 0.00 0.00 34.50 31.26 3jws s PRO 673 CO -0.23 -0.30 0.28 0.00 0.04 0.00 0.00 177.00 176.80 3jws s ALA 674 N 0.17 -0.69 -0.52 8.56 0.00 0.30 -4.26 121.76 125.32 3jws s ALA 674 Ca 0.58 0.94 -0.09 0.00 0.00 0.00 0.00 51.96 53.38 3jws s ALA 674 Cb -0.38 -0.56 0.13 0.00 0.00 0.00 0.00 23.12 22.31 3jws s ALA 674 CO 0.38 -0.17 0.40 0.34 0.00 0.00 0.00 175.76 176.72 3jws s ASP 675 N 0.62 5.78 0.23 0.00 -1.08 -0.07 -3.59 116.67 118.56 3jws s ASP 675 Ca -0.04 -2.07 -0.07 0.00 -0.52 0.00 0.00 52.55 49.86 3jws s ASP 675 Cb -0.05 -2.02 0.37 0.00 -1.46 0.00 0.00 42.92 39.75 3jws s ASP 675 CO -0.04 -0.66 1.74 -0.25 0.52 0.00 0.00 175.17 176.48 3jws h TRP 676 N 8.28 0.47 -0.97 -5.34 7.01 -1.93 0.57 115.95 124.04 3jws h TRP 676 Ca -0.17 0.03 0.22 0.00 2.11 0.00 0.00 58.89 61.09 3jws h TRP 676 Cb 1.06 -0.10 -0.08 0.00 -2.10 0.00 0.00 29.16 27.93 3jws h TRP 676 CO 0.68 0.09 0.63 0.28 -2.79 0.00 0.00 178.44 177.34 3jws h VAL 677 N 0.44 0.63 0.04 2.65 2.07 -1.93 -1.97 116.25 118.18 3jws h VAL 677 Ca 0.36 -0.16 -0.34 0.00 0.82 0.00 0.00 66.70 67.38 3jws h VAL 677 Cb 0.50 0.13 -0.05 0.00 -1.52 0.00 0.00 31.29 30.35 3jws h VAL 677 CO -0.35 0.08 -2.04 0.79 0.02 0.00 0.00 177.57 176.07 3jws n TRP 678 N -4.58 0.74 -0.08 1.57 7.02 -0.15 -4.54 117.44 117.42 3jws n TRP 678 Ca 0.22 0.21 -0.12 0.00 -1.02 0.00 0.00 57.50 56.79 3jws n TRP 678 Cb 0.75 -1.12 -0.05 0.00 -2.42 0.00 0.00 31.31 28.47 3jws n TRP 678 CO 0.00 0.00 0.00 0.82 -2.02 0.00 0.00 177.69 176.49 3jws h ILE 679 N 0.02 1.30 -2.48 -0.99 1.08 -0.60 -3.43 117.51 112.41 3jws h ILE 679 Ca -0.42 -1.19 -0.53 0.00 -0.39 0.00 0.00 64.86 62.33 3jws h ILE 679 Cb 2.05 1.57 0.04 0.00 -3.07 0.00 0.00 36.82 37.40 3jws h ILE 679 CO 0.05 0.37 1.12 0.52 -0.69 0.00 0.00 178.15 179.52 3jws n VAL 680 N -4.50 0.40 -1.17 1.67 0.31 -0.78 -4.94 118.33 109.33 3jws n VAL 680 Ca -0.04 -0.07 -0.33 0.00 -0.01 0.00 0.00 64.34 63.89 3jws n VAL 680 Cb 0.34 -2.13 0.12 0.00 -0.91 0.00 0.00 33.84 31.26 3jws n VAL 680 CO 0.00 0.00 0.00 -2.84 -1.32 0.00 0.00 176.83 172.67 3jws s PRO 681 N 2.86 1.76 0.00 5.55 0.02 -1.26 -4.91 135.00 139.02 3jws s PRO 681 Ca 0.83 1.65 0.24 0.00 0.02 0.00 0.00 61.00 63.74 3jws s PRO 681 Cb -0.48 -1.80 1.42 0.00 0.02 0.00 0.00 34.50 33.66 3jws s PRO 681 CO 0.38 -2.10 1.92 -0.35 -0.33 0.00 0.00 177.00 176.51 3jws n PRO 682 N -3.29 1.04 -4.14 5.54 -0.04 -1.26 -4.30 135.00 128.55 3jws n PRO 682 Ca 0.13 -0.06 -0.13 0.00 -0.04 0.00 0.00 63.50 63.40 3jws n PRO 682 Cb 0.51 -1.38 -0.11 0.00 -0.04 0.00 0.00 33.50 32.48 3jws n PRO 682 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3jws s MET 683 N -1.99 0.75 -1.49 0.54 0.23 -1.26 -4.91 119.30 111.16 3jws s MET 683 Ca 0.36 -1.10 -0.03 0.00 -1.03 0.00 0.00 55.69 53.89 3jws s MET 683 Cb 0.17 -0.34 0.01 0.00 -1.53 0.00 0.00 34.83 33.14 3jws s MET 683 CO 0.28 0.04 0.28 0.43 -2.03 0.00 0.00 175.02 174.01 3jws n SER 684 N 0.61 -5.28 -0.32 -1.18 7.64 -1.26 -4.87 113.62 108.96 3jws n SER 684 Ca -0.17 -0.12 -0.08 0.00 1.01 0.00 0.00 58.87 59.51 3jws n SER 684 Cb 0.58 -4.36 -0.08 0.00 -1.01 0.00 0.00 64.21 59.35 3jws n SER 684 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3jws n GLY 685 N -1.17 -2.69 0.00 0.23 0.00 -1.26 -1.84 105.19 98.46 3jws n GLY 685 Ca -0.15 1.03 0.12 0.00 0.00 0.00 0.00 46.02 47.02 3jws n GLY 685 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3jws n SER 686 N -4.70 0.00 -0.60 1.61 3.41 -1.26 -1.78 113.62 110.29 3jws n SER 686 Ca 0.02 0.17 0.10 0.00 -0.26 0.00 0.00 58.87 58.90 3jws n SER 686 Cb 0.20 -0.38 0.35 0.00 -0.26 0.00 0.00 64.21 64.13 3jws n SER 686 CO 0.00 0.00 0.00 2.30 -0.16 0.00 0.00 175.04 177.18 3jws n ILE 687 N -1.38 0.24 -4.05 -1.33 -5.35 -0.77 -4.80 119.36 101.92 3jws n ILE 687 Ca 0.09 -0.38 -0.32 0.00 -0.27 0.00 0.00 62.75 61.87 3jws n ILE 687 Cb 0.23 0.42 -0.06 0.00 -1.74 0.00 0.00 39.64 38.49 3jws n ILE 687 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 3jws s THR 688 N -1.76 4.80 0.23 7.28 -4.23 -0.74 -5.02 115.64 116.19 3jws s THR 688 Ca 0.32 -0.49 0.29 0.00 -1.18 0.00 0.00 61.69 60.63 3jws s THR 688 Cb 0.18 -3.25 0.30 0.00 1.34 0.00 0.00 72.50 71.07 3jws s THR 688 CO 0.26 0.26 1.96 1.55 -0.54 0.00 0.00 174.62 178.12 3jws h PRO 689 N 3.74 0.00 -0.06 3.99 0.13 -1.87 -2.99 132.00 134.94 3jws h PRO 689 Ca -0.48 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.61 3jws h PRO 689 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 3jws h PRO 689 CO 0.65 0.13 -0.17 -0.39 -0.23 0.00 0.00 178.00 177.99 3jws h VAL 690 N 0.00 1.16 -0.99 1.56 -1.51 -1.88 -2.64 116.25 111.95 3jws h VAL 690 Ca -0.00 -0.73 0.18 0.00 -1.23 0.00 0.00 66.70 64.92 3jws h VAL 690 Cb 0.54 1.31 -0.10 0.00 -2.13 0.00 0.00 31.29 30.91 3jws h VAL 690 CO 0.02 0.22 0.61 0.15 -1.23 0.00 0.00 177.57 177.34 3jws h PHE 691 N 0.09 1.01 -0.02 5.19 3.57 -1.71 -1.89 116.94 123.18 3jws h PHE 691 Ca 0.02 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.55 3jws h PHE 691 Cb 0.36 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 38.79 3jws h PHE 691 CO 0.00 0.27 0.00 0.72 -2.23 0.00 0.00 178.31 177.08 3jws n HIS 692 N -4.69 0.01 -3.57 0.41 8.25 -1.00 -4.83 115.22 109.80 3jws n HIS 692 Ca 0.22 -0.00 -0.39 0.00 -0.26 0.00 0.00 57.72 57.28 3jws n HIS 692 Cb 0.54 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.54 3jws n HIS 692 CO 0.00 0.00 0.00 -1.14 0.64 0.00 0.00 176.34 175.84 3jws s GLN 693 N -1.99 3.73 0.39 -0.41 2.00 -0.71 -1.06 119.66 121.61 3jws s GLN 693 Ca 0.37 -0.47 -0.27 0.00 -2.00 0.00 0.00 55.36 52.99 3jws s GLN 693 Cb 0.21 -3.71 -0.09 0.00 0.80 0.00 0.00 33.01 30.22 3jws s GLN 693 CO 0.33 -0.30 1.31 -1.21 -0.50 0.00 0.00 175.29 174.92 3jws s GLU 694 N 1.74 4.08 0.10 1.67 2.02 -0.82 -4.99 118.70 122.49 3jws s GLU 694 Ca 0.07 2.18 0.01 0.00 0.02 0.00 0.00 54.97 57.25 3jws s GLU 694 Cb -0.17 -2.84 -0.04 0.00 0.10 0.00 0.00 34.13 31.18 3jws s GLU 694 CO 0.10 -0.41 -0.06 -1.64 0.02 0.00 0.00 175.26 173.28 3jws s MET 695 N -2.12 0.82 -0.09 1.61 -1.94 -1.26 -4.64 119.30 111.67 3jws s MET 695 Ca 0.55 -1.33 0.03 0.00 -1.71 0.00 0.00 55.69 53.23 3jws s MET 695 Cb -0.39 -0.15 0.00 0.00 2.01 0.00 0.00 34.83 36.31 3jws s MET 695 CO 0.50 -0.04 -0.20 -0.51 -0.01 0.00 0.00 175.02 174.77 3jws s LEU 696 N -3.03 1.92 -0.17 -0.03 1.43 -1.26 -4.97 118.68 112.57 3jws s LEU 696 Ca 0.12 -0.46 -0.04 0.00 -1.03 0.00 0.00 54.13 52.72 3jws s LEU 696 Cb 0.06 -1.19 -0.02 0.00 0.03 0.00 0.00 46.19 45.06 3jws s LEU 696 CO -0.05 0.11 -0.04 0.21 0.23 0.00 0.00 176.35 176.82 3jws s ASN 697 N 0.45 4.71 0.21 2.29 3.04 -1.24 -0.54 114.94 123.87 3jws s ASN 697 Ca -0.17 -0.18 -0.19 0.00 0.04 0.00 0.00 52.86 52.36 3jws s ASN 697 Cb -0.17 -1.78 0.03 0.00 -1.54 0.00 0.00 41.25 37.79 3jws s ASN 697 CO 0.07 0.13 0.57 -0.72 -3.04 0.00 0.00 177.10 174.10 3jws s TYR 698 N 0.60 -0.15 -0.24 0.43 -0.85 -1.26 -4.96 117.35 110.91 3jws s TYR 698 Ca -0.03 -0.20 -0.05 0.00 -0.52 0.00 0.00 57.07 56.28 3jws s TYR 698 Cb -0.14 0.46 -0.01 0.00 0.38 0.00 0.00 41.96 42.65 3jws s TYR 698 CO 0.02 -0.97 -0.00 1.03 -1.52 0.00 0.00 175.55 174.11 3jws s ARG 699 N -3.88 3.37 0.14 -3.49 0.52 -1.26 -4.83 118.95 109.52 3jws s ARG 699 Ca 0.09 -0.64 0.08 0.00 -0.52 0.00 0.00 55.73 54.74 3jws s ARG 699 Cb -0.02 -3.12 -0.04 0.00 0.52 0.00 0.00 34.95 32.29 3jws s ARG 699 CO -0.01 -0.24 -0.07 -0.51 0.02 0.00 0.00 175.30 174.48 3jws s LEU 700 N 1.50 3.10 0.16 2.53 1.43 -1.26 -3.80 118.68 122.34 3jws s LEU 700 Ca 0.05 -0.43 0.10 0.00 -1.03 0.00 0.00 54.13 52.82 3jws s LEU 700 Cb -0.15 -1.83 -0.04 0.00 0.03 0.00 0.00 46.19 44.20 3jws s LEU 700 CO -0.01 0.14 -0.19 0.42 0.23 0.00 0.00 176.35 176.94 3jws s THR 701 N -1.46 2.70 0.76 5.49 -4.23 -1.26 -4.19 115.64 113.45 3jws s THR 701 Ca 0.24 -1.75 -0.15 0.00 -1.18 0.00 0.00 61.69 58.85 3jws s THR 701 Cb -0.10 -2.28 0.02 0.00 1.34 0.00 0.00 72.50 71.48 3jws s THR 701 CO 0.15 -0.03 0.89 -2.65 -0.54 0.00 0.00 174.62 172.45 3jws n PRO 702 N 0.44 0.32 -3.75 3.99 -0.02 -1.26 -5.00 135.00 129.72 3jws n PRO 702 Ca -0.14 0.17 -0.12 0.00 -2.02 0.00 0.00 63.50 61.39 3jws n PRO 702 Cb 0.54 -2.17 -0.08 0.00 -0.02 0.00 0.00 33.50 31.78 3jws n PRO 702 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 3jws s SER 703 N -1.75 -0.16 -0.04 2.55 1.04 -0.78 -3.80 113.70 110.76 3jws s SER 703 Ca 0.70 -0.08 -0.18 0.00 0.48 0.00 0.00 55.95 56.87 3jws s SER 703 Cb -0.32 0.35 -0.05 0.00 0.10 0.00 0.00 66.02 66.10 3jws s SER 703 CO 0.53 -0.57 0.51 -0.36 0.98 0.00 0.00 173.24 174.34 3jws s PHE 704 N -2.15 3.64 0.15 5.02 0.40 -1.26 -0.79 117.98 123.00 3jws s PHE 704 Ca -0.08 1.05 0.07 0.00 -0.60 0.00 0.00 56.93 57.37 3jws s PHE 704 Cb -0.02 -2.51 -0.04 0.00 0.51 0.00 0.00 43.02 40.95 3jws s PHE 704 CO -0.01 0.37 -0.14 -1.21 0.70 0.00 0.00 175.22 174.93 3jws s GLU 705 N -0.16 1.15 0.65 0.44 0.41 0.39 -4.95 118.70 116.63 3jws s GLU 705 Ca 0.28 -1.38 -0.12 0.00 -0.41 0.00 0.00 54.97 53.33 3jws s GLU 705 Cb -0.17 -1.00 -0.02 0.00 -1.78 0.00 0.00 34.13 31.16 3jws s GLU 705 CO 0.14 0.18 1.05 0.71 -0.49 0.00 0.00 175.26 176.85 3jws s TYR 706 N -2.47 3.20 0.05 1.61 1.51 -1.26 -0.24 117.35 119.76 3jws s TYR 706 Ca 0.14 1.42 -0.05 0.00 -1.01 0.00 0.00 57.07 57.58 3jws s TYR 706 Cb -0.03 -2.87 -0.02 0.00 -0.11 0.00 0.00 41.96 38.93 3jws s TYR 706 CO 0.04 -1.04 0.08 1.14 -1.11 0.00 0.00 175.55 174.66 3jws s GLN 707 N -4.78 0.65 0.53 -0.62 -2.07 -1.26 -4.73 119.66 107.38 3jws s GLN 707 Ca 0.59 -0.95 -0.22 0.00 -1.82 0.00 0.00 55.36 52.96 3jws s GLN 707 Cb -0.14 0.25 -0.05 0.00 -1.09 0.00 0.00 33.01 31.98 3jws s GLN 707 CO 0.49 -0.16 1.36 -2.30 -1.32 0.00 0.00 175.29 173.36 3jws n PRO 708 N 0.37 1.75 -1.68 9.60 -0.02 -1.26 -4.92 135.00 138.85 3jws n PRO 708 Ca -0.17 0.64 -0.44 0.00 -2.02 0.00 0.00 63.50 61.51 3jws n PRO 708 Cb 0.60 -2.57 -0.03 0.00 -0.02 0.00 0.00 33.50 31.48 3jws n PRO 708 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 3jws n ASP 709 N -0.88 2.99 0.11 2.55 8.00 -1.26 -4.89 116.55 123.17 3jws n ASP 709 Ca 0.10 1.13 -0.00 0.00 0.71 0.00 0.00 54.79 56.73 3jws n ASP 709 Cb 0.44 -1.46 0.30 0.00 -0.02 0.00 0.00 41.12 40.38 3jws n ASP 709 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 3jws h PRO 710 N 4.56 0.23 -0.01 -0.24 0.13 -1.91 -2.12 132.00 132.64 3jws h PRO 710 Ca -0.45 -0.08 0.00 0.00 -0.87 0.00 0.00 66.00 64.60 3jws h PRO 710 Cb 1.26 -0.02 -0.00 0.00 0.13 0.00 0.00 31.00 32.38 3jws h PRO 710 CO 0.78 0.51 0.01 0.11 -0.23 0.00 0.00 178.00 179.18 3jws h TRP 711 N 0.21 0.00 0.00 1.56 0.09 -1.95 0.25 115.95 116.11 3jws h TRP 711 Ca 0.03 0.00 -0.11 0.00 0.09 0.00 0.00 58.89 58.90 3jws h TRP 711 Cb 0.62 0.00 -0.02 0.00 0.08 0.00 0.00 29.16 29.85 3jws h TRP 711 CO 0.01 0.00 -0.55 -0.91 0.09 0.00 0.00 178.44 177.08 3jws h ASN 712 N 0.00 0.00 0.00 0.11 2.35 -1.75 -3.38 115.58 112.91 3jws h ASN 712 Ca 0.01 0.00 -0.16 0.00 -0.55 0.00 0.00 56.30 55.60 3jws h ASN 712 Cb 0.03 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.37 3jws h ASN 712 CO -0.00 0.55 -1.60 0.35 -1.65 0.00 0.00 177.43 175.07 3jws n THR 713 N -3.68 0.60 -1.62 2.81 -2.24 -0.76 -5.06 114.28 104.33 3jws n THR 713 Ca -0.01 -0.37 -0.45 0.00 -2.27 0.00 0.00 64.05 60.95 3jws n THR 713 Cb 0.59 -0.77 -0.02 0.00 -2.10 0.00 0.00 70.33 68.04 3jws n THR 713 CO 0.00 0.00 0.00 1.57 -0.57 0.00 0.00 175.07 176.07 3jws n HIS 714 N -2.33 1.62 -3.41 4.78 -0.00 0.80 -4.97 115.22 111.71 3jws n HIS 714 Ca -0.14 0.62 -0.42 0.00 -0.00 0.00 0.00 57.72 57.78 3jws n HIS 714 Cb 0.79 -2.32 -0.09 0.00 -0.00 0.00 0.00 29.99 28.36 3jws n HIS 714 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 3jws s VAL 715 N -0.70 5.18 -0.09 3.57 1.01 -1.26 -5.02 120.40 123.09 3jws s VAL 715 Ca 0.63 -0.31 -0.30 0.00 0.00 0.00 0.00 61.98 62.00 3jws s VAL 715 Cb -0.70 -3.91 -0.03 0.00 0.00 0.00 0.00 36.38 31.75 3jws s VAL 715 CO 0.57 -0.25 1.25 0.26 0.00 0.00 0.00 175.10 176.93 3jws s TRP 716 N 1.92 3.01 0.03 5.22 0.52 -1.26 -4.88 118.94 123.50 3jws s TRP 716 Ca 0.09 1.08 0.09 0.00 0.02 0.00 0.00 56.10 57.39 3jws s TRP 716 Cb -0.17 -3.48 -0.22 0.00 -1.15 0.00 0.00 33.47 28.44 3jws s TRP 716 CO 0.12 -1.60 0.95 0.87 0.02 0.00 0.00 176.95 177.31 3jws h LYS 717 N 7.82 0.01 0.00 4.98 1.57 -1.97 -3.52 116.57 125.47 3jws h LYS 717 Ca -0.31 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.44 3jws h LYS 717 Cb 1.14 0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.46 3jws h LYS 717 CO 0.92 0.76 0.00 0.41 -0.57 0.00 0.00 179.45 180.97