#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jwt s PHE 300 N 0.00 3.23 -0.01 -0.14 0.40 -1.26 -4.90 117.98 115.29 3jwt s PHE 300 Ca 0.00 0.99 0.06 0.00 -0.60 0.00 0.00 56.93 57.38 3jwt s PHE 300 Cb 0.00 -3.64 -0.01 0.00 0.51 0.00 0.00 43.02 39.88 3jwt s PHE 300 CO 0.00 -2.22 -0.19 -0.51 0.70 0.00 0.00 175.22 173.00 3jwt s LEU 301 N 1.25 2.04 0.01 -0.37 1.43 -1.03 -4.95 118.68 117.05 3jwt s LEU 301 Ca 0.64 -0.35 -0.00 0.00 -1.03 0.00 0.00 54.13 53.38 3jwt s LEU 301 Cb -0.35 -1.00 -0.04 0.00 0.03 0.00 0.00 46.19 44.83 3jwt s LEU 301 CO 0.30 0.24 0.11 -0.54 0.23 0.00 0.00 176.35 176.68 3jwt s LYS 302 N -0.45 3.13 -0.07 1.70 1.02 -1.26 0.11 119.74 123.91 3jwt s LYS 302 Ca 0.07 -0.47 0.03 0.00 0.02 0.00 0.00 55.97 55.62 3jwt s LYS 302 Cb -0.07 -2.90 0.01 0.00 -0.52 0.00 0.00 37.83 34.34 3jwt s LYS 302 CO -0.01 0.64 -0.16 0.14 -0.92 0.00 0.00 175.35 175.05 3jwt s VAL 303 N -1.25 1.41 -0.12 3.17 -7.23 0.83 -4.95 120.40 112.26 3jwt s VAL 303 Ca 0.25 -0.64 -0.05 0.00 -1.81 0.00 0.00 61.98 59.72 3jwt s VAL 303 Cb -0.12 -1.26 -0.04 0.00 0.56 0.00 0.00 36.38 35.52 3jwt s VAL 303 CO 0.16 0.42 0.07 -0.75 -0.31 0.00 0.00 175.10 174.69 3jwt s LYS 304 N 0.54 3.38 -0.25 4.82 2.20 -1.26 -0.76 119.74 128.41 3jwt s LYS 304 Ca -0.15 -0.28 -0.15 0.00 -0.36 0.00 0.00 55.97 55.02 3jwt s LYS 304 Cb -0.16 -3.05 -0.04 0.00 -1.51 0.00 0.00 37.83 33.07 3jwt s LYS 304 CO 0.05 0.64 0.38 1.21 -0.36 0.00 0.00 175.35 177.27 3jwt s ASN 305 N -0.67 6.31 0.00 1.43 3.84 0.25 -1.65 114.94 124.45 3jwt s ASN 305 Ca 0.12 0.36 0.28 0.00 0.21 0.00 0.00 52.86 53.83 3jwt s ASN 305 Cb -0.12 -2.22 1.15 0.00 -0.55 0.00 0.00 41.25 39.51 3jwt s ASN 305 CO 0.02 -0.15 1.86 0.79 -2.79 0.00 0.00 177.10 176.83 3jwt n TRP 306 N 5.05 0.00 -0.06 0.43 7.02 0.30 -0.87 117.44 129.31 3jwt n TRP 306 Ca -0.08 0.00 -0.17 0.00 -1.02 0.00 0.00 57.50 56.22 3jwt n TRP 306 Cb 0.51 -0.43 -0.14 0.00 -2.42 0.00 0.00 31.31 28.84 3jwt n TRP 306 CO 0.00 0.00 0.00 -1.91 -2.02 0.00 0.00 177.69 173.76 3jwt n GLU 307 N -1.46 0.70 -0.00 -0.99 2.13 -1.26 -4.57 120.64 115.18 3jwt n GLU 307 Ca 0.08 0.20 0.07 0.00 0.66 0.00 0.00 57.16 58.16 3jwt n GLU 307 Cb 0.33 -1.63 -0.09 0.00 0.27 0.00 0.00 31.44 30.32 3jwt n GLU 307 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 3jwt n THR 308 N -3.26 0.00 -0.72 6.31 -2.24 -1.23 -4.99 114.28 108.15 3jwt n THR 308 Ca -0.35 -0.22 0.00 0.00 -2.27 0.00 0.00 64.05 61.21 3jwt n THR 308 Cb 1.04 0.76 0.00 0.00 -2.10 0.00 0.00 70.33 70.04 3jwt n THR 308 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3jwt n ASP 309 N -1.51 0.00 -4.72 3.42 8.00 -0.05 -4.98 116.55 116.70 3jwt n ASP 309 Ca 0.01 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.09 3jwt n ASP 309 Cb 0.26 -1.06 -0.03 0.00 -0.02 0.00 0.00 41.12 40.27 3jwt n ASP 309 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3jwt s VAL 310 N -2.64 2.45 -0.14 2.53 1.01 -1.24 -4.71 120.40 117.65 3jwt s VAL 310 Ca 0.00 0.32 -0.00 0.00 0.00 0.00 0.00 61.98 62.30 3jwt s VAL 310 Cb 0.00 -3.21 -0.01 0.00 0.00 0.00 0.00 36.38 33.16 3jwt s VAL 310 CO 0.00 0.03 -0.14 -0.69 0.00 0.00 0.00 175.10 174.30 3jwt s VAL 311 N 1.13 2.91 0.10 2.92 1.01 -1.26 -0.58 120.40 126.62 3jwt s VAL 311 Ca 0.71 -0.70 0.08 0.00 0.00 0.00 0.00 61.98 62.08 3jwt s VAL 311 Cb -0.45 -2.23 -0.04 0.00 0.00 0.00 0.00 36.38 33.66 3jwt s VAL 311 CO 0.32 0.52 -0.18 -0.76 0.00 0.00 0.00 175.10 174.99 3jwt s LEU 312 N 0.55 2.67 -0.21 3.92 1.43 0.06 -4.95 118.68 122.15 3jwt s LEU 312 Ca -0.09 -0.53 -0.05 0.00 -1.03 0.00 0.00 54.13 52.43 3jwt s LEU 312 Cb -0.16 -1.53 -0.02 0.00 0.03 0.00 0.00 46.19 44.51 3jwt s LEU 312 CO 0.04 0.20 0.00 -0.89 0.23 0.00 0.00 176.35 175.93 3jwt s THR 313 N -1.08 3.93 -0.21 5.49 2.01 -1.26 -0.12 115.64 124.40 3jwt s THR 313 Ca 0.17 -0.32 -0.14 0.00 0.31 0.00 0.00 61.69 61.71 3jwt s THR 313 Cb -0.11 -2.79 -0.04 0.00 0.01 0.00 0.00 72.50 69.58 3jwt s THR 313 CO 0.09 0.42 0.34 -0.62 -0.69 0.00 0.00 174.62 174.15 3jwt s ASP 314 N 1.12 6.35 -0.00 3.53 -1.08 0.29 -4.64 116.67 122.25 3jwt s ASP 314 Ca 0.03 0.41 0.01 0.00 -0.52 0.00 0.00 52.55 52.47 3jwt s ASP 314 Cb -0.14 -2.20 -0.01 0.00 -1.46 0.00 0.00 42.92 39.10 3jwt s ASP 314 CO 0.01 -0.04 0.05 0.35 0.52 0.00 0.00 175.17 176.06 3jwt n THR 315 N 4.34 0.00 0.21 1.71 -2.24 0.11 -2.45 114.28 115.96 3jwt n THR 315 Ca -0.10 -0.40 0.07 0.00 -2.27 0.00 0.00 64.05 61.35 3jwt n THR 315 Cb 0.51 0.91 0.47 0.00 -2.10 0.00 0.00 70.33 70.13 3jwt n THR 315 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 3jwt h LEU 316 N 0.00 0.00 -2.26 3.22 5.85 -1.46 -3.01 115.31 117.65 3jwt h LEU 316 Ca 0.00 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 3jwt h LEU 316 Cb 0.03 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.06 3jwt h LEU 316 CO 0.00 0.28 -0.05 1.12 -0.34 0.00 0.00 178.44 179.45 3jwt h HIS 317 N 0.00 0.00 0.00 1.25 2.07 -1.85 -1.42 115.15 115.20 3jwt h HIS 317 Ca -0.00 0.00 -0.03 0.00 -2.85 0.00 0.00 60.37 57.49 3jwt h HIS 317 Cb 0.64 0.00 -0.00 0.00 2.57 0.00 0.00 27.41 30.62 3jwt h HIS 317 CO 0.00 0.05 -0.14 -0.07 -3.07 0.00 0.00 177.93 174.71 3jwt h LEU 318 N 0.00 0.00 -0.41 6.12 3.38 -1.88 -1.00 115.31 121.52 3jwt h LEU 318 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3jwt h LEU 318 Cb 0.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.94 3jwt h LEU 318 CO 0.01 0.14 0.00 0.29 0.09 0.00 0.00 178.44 178.96 3jwt n LYS 319 N -3.73 1.26 -2.59 1.13 5.02 -0.53 -4.91 118.16 113.81 3jwt n LYS 319 Ca -0.02 -0.40 -0.33 0.00 -2.02 0.00 0.00 58.31 55.53 3jwt n LYS 319 Cb 0.25 -1.17 -0.04 0.00 -0.02 0.00 0.00 35.03 34.05 3jwt n LYS 319 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 3jwt s SER 320 N -1.19 6.52 0.00 4.39 0.15 -0.38 -4.90 113.70 118.28 3jwt s SER 320 Ca 0.15 1.82 0.00 0.00 0.70 0.00 0.00 55.95 58.62 3jwt s SER 320 Cb 0.07 -2.55 0.00 0.00 -1.71 0.00 0.00 66.02 61.84 3jwt s SER 320 CO 0.11 -0.66 0.00 1.07 1.20 0.00 0.00 173.24 174.96 3jwt n THR 321 N -0.98 0.00 -1.70 6.45 5.66 -1.18 -5.06 114.28 117.47 3jwt n THR 321 Ca 0.08 0.00 -0.32 0.00 -3.05 0.00 0.00 64.05 60.77 3jwt n THR 321 Cb 0.53 -0.81 0.04 0.00 -1.55 0.00 0.00 70.33 68.54 3jwt n THR 321 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 175.07 171.26 3jwt s LEU 322 N -5.12 3.27 0.21 1.09 1.43 -1.24 -5.04 118.68 113.28 3jwt s LEU 322 Ca 0.00 1.75 -0.22 0.00 -1.03 0.00 0.00 54.13 54.63 3jwt s LEU 322 Cb 0.00 -4.52 -0.08 0.00 0.03 0.00 0.00 46.19 41.62 3jwt s LEU 322 CO 0.00 -1.45 0.75 -1.61 0.23 0.00 0.00 176.35 174.27 3jwt s GLU 323 N -4.60 4.36 0.12 1.70 2.02 -1.26 -4.54 118.70 116.49 3jwt s GLU 323 Ca 0.61 0.98 0.09 0.00 0.02 0.00 0.00 54.97 56.67 3jwt s GLU 323 Cb -0.16 -2.99 -0.17 0.00 0.10 0.00 0.00 34.13 30.91 3jwt s GLU 323 CO 0.48 0.44 1.20 1.79 0.02 0.00 0.00 175.26 179.19 3jwt h THR 324 N 2.93 1.45 0.00 3.63 1.35 -1.96 -3.48 112.91 116.82 3jwt h THR 324 Ca -0.48 -3.12 0.00 0.00 -0.55 0.00 0.00 66.41 62.26 3jwt h THR 324 Cb 1.20 2.71 0.00 0.00 -1.73 0.00 0.00 68.15 70.33 3jwt h THR 324 CO 0.65 0.82 0.00 0.61 -0.25 0.00 0.00 175.52 177.36 3jwt n GLY 325 N 1.36 2.70 3.89 5.82 0.00 -1.26 -4.80 105.19 112.91 3jwt n GLY 325 Ca -0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.71 3jwt n GLY 325 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwt s THR 327 N -2.76 0.30 0.26 0.00 -4.23 -0.35 -5.01 115.64 103.85 3jwt s THR 327 Ca 0.50 -2.00 0.36 0.00 -1.18 0.00 0.00 61.69 59.37 3jwt s THR 327 Cb -0.10 -2.36 0.37 0.00 1.34 0.00 0.00 72.50 71.75 3jwt s THR 327 CO 0.44 0.00 2.09 -0.33 -0.54 0.00 0.00 174.62 176.28 3jwt h GLU 328 N 1.87 0.00 0.00 3.99 3.07 -2.05 -3.10 114.58 118.36 3jwt h GLU 328 Ca -0.30 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.56 3jwt h GLU 328 Cb 1.26 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.17 3jwt h GLU 328 CO 0.46 0.00 -1.59 0.72 -1.40 0.00 0.00 179.01 177.20 3jwt n HIS 329 N -2.85 0.00 -3.77 4.33 8.25 -1.26 -4.99 115.22 114.93 3jwt n HIS 329 Ca -0.01 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.32 3jwt n HIS 329 Cb 0.13 -0.31 -0.13 0.00 1.12 0.00 0.00 29.99 30.80 3jwt n HIS 329 CO 0.00 0.00 0.00 -1.50 0.64 0.00 0.00 176.34 175.48 3jwt s ILE 330 N -3.00 -0.02 -0.19 1.59 2.07 -1.17 -5.14 121.20 115.33 3jwt s ILE 330 Ca -0.04 0.08 -0.07 0.00 -1.41 0.00 0.00 60.65 59.21 3jwt s ILE 330 Cb 0.10 -0.31 -0.04 0.00 0.13 0.00 0.00 42.46 42.35 3jwt s ILE 330 CO 0.64 0.03 0.05 0.00 -1.91 0.00 0.00 174.94 173.75 3jwt n MET 332 N 3.86 1.88 0.32 0.00 2.81 -1.26 -4.79 117.12 119.94 3jwt n MET 332 Ca -0.17 -3.29 0.19 0.00 -1.81 0.00 0.00 57.70 52.63 3jwt n MET 332 Cb 0.52 -1.80 1.03 0.00 -0.71 0.00 0.00 33.22 32.26 3jwt n MET 332 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 3jwt h GLY 333 N 1.09 0.00 -1.20 3.03 0.00 -1.94 -2.00 103.07 102.04 3jwt h GLY 333 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.51 3jwt h GLY 333 CO 0.33 0.00 0.00 -1.14 0.00 0.00 0.00 176.54 175.73 3jwt n SER 334 N -2.93 2.59 -4.71 0.19 3.41 -1.26 -4.86 113.62 106.05 3jwt n SER 334 Ca -0.03 -1.79 -0.42 0.00 -0.26 0.00 0.00 58.87 56.37 3jwt n SER 334 Cb 0.17 -0.15 -0.03 0.00 -0.26 0.00 0.00 64.21 63.95 3jwt n SER 334 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 3jwt s ILE 335 N -1.00 4.24 0.24 -1.33 -1.09 -0.76 -4.94 121.20 116.56 3jwt s ILE 335 Ca 0.20 1.60 -0.05 0.00 -2.23 0.00 0.00 60.65 60.17 3jwt s ILE 335 Cb 0.12 -4.02 0.12 0.00 -1.58 0.00 0.00 42.46 37.10 3jwt s ILE 335 CO 0.16 0.09 1.75 0.24 -1.23 0.00 0.00 174.94 175.95 3jwt h MET 336 N 6.99 0.96 -2.94 2.79 2.86 -1.92 -3.36 114.93 120.32 3jwt h MET 336 Ca -0.39 -0.23 -0.61 0.00 -2.06 0.00 0.00 59.70 56.40 3jwt h MET 336 Cb 1.20 -0.13 -0.41 0.00 0.06 0.00 0.00 31.60 32.33 3jwt h MET 336 CO 0.82 0.89 -0.67 -0.51 1.06 0.00 0.00 176.91 178.49 3jwt s LEU 337 N -9.37 3.92 0.15 1.22 1.43 -1.26 -5.13 118.68 109.64 3jwt s LEU 337 Ca -0.11 -3.57 0.08 0.00 -1.03 0.00 0.00 54.13 49.51 3jwt s LEU 337 Cb 0.15 -1.34 -0.15 0.00 0.03 0.00 0.00 46.19 44.88 3jwt s LEU 337 CO 0.83 -0.12 1.32 1.55 0.23 0.00 0.00 176.35 180.15 3jwt h PRO 338 N 5.59 0.00 0.00 1.29 0.13 -1.87 -3.53 132.00 133.60 3jwt h PRO 338 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 3jwt h PRO 338 Cb 0.81 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.94 3jwt h PRO 338 CO 0.63 0.92 0.00 2.41 -0.23 0.00 0.00 178.00 181.73 3jwt n THR 350 N -3.35 0.00 -0.23 1.56 -1.04 -1.26 -4.94 114.28 105.02 3jwt n THR 350 Ca 0.00 0.00 -0.03 0.00 -2.04 0.00 0.00 64.05 61.99 3jwt n THR 350 Cb 0.90 0.00 0.16 0.00 -1.82 0.00 0.00 70.33 69.57 3jwt n THR 350 CO 0.00 0.00 0.00 0.11 -0.64 0.00 0.00 175.07 174.54 3jwt h LYS 351 N 0.00 1.04 -0.55 -2.82 1.57 -1.93 -1.91 116.57 111.97 3jwt h LYS 351 Ca 0.00 -0.14 -0.08 0.00 -1.87 0.00 0.00 60.65 58.56 3jwt h LYS 351 Cb 0.00 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.10 3jwt h LYS 351 CO 0.00 0.80 0.04 -0.44 -0.57 0.00 0.00 179.45 179.28 3jwt h ASP 352 N 1.03 0.92 0.75 0.86 3.45 -1.98 -3.05 116.42 118.40 3jwt h ASP 352 Ca 0.25 -0.29 -0.17 0.00 0.43 0.00 0.00 57.03 57.26 3jwt h ASP 352 Cb 0.11 -0.25 -0.02 0.00 -0.56 0.00 0.00 39.33 38.61 3jwt h ASP 352 CO -0.03 0.98 -0.78 1.56 -1.57 0.00 0.00 179.24 179.40 3jwt h GLN 353 N 0.83 0.02 0.07 3.56 4.20 -1.99 -3.37 115.11 118.42 3jwt h GLN 353 Ca 0.16 -0.02 -0.26 0.00 0.06 0.00 0.00 58.65 58.58 3jwt h GLN 353 Cb 0.49 0.01 0.02 0.00 0.30 0.00 0.00 27.48 28.30 3jwt h GLN 353 CO 0.02 0.79 -1.07 1.25 -0.67 0.00 0.00 178.83 179.15 3jwt h LEU 354 N 0.01 0.83 -0.77 1.46 5.85 -1.25 -3.32 115.31 118.12 3jwt h LEU 354 Ca -0.01 -0.80 -0.05 0.00 0.84 0.00 0.00 57.88 57.87 3jwt h LEU 354 Cb 1.38 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 42.12 3jwt h LEU 354 CO 0.10 1.53 0.30 0.15 -0.34 0.00 0.00 178.44 180.18 3jwt h PHE 355 N 0.23 1.17 -0.59 1.25 3.57 -1.70 0.13 116.94 120.99 3jwt h PHE 355 Ca -0.15 -0.09 -0.06 0.00 3.53 0.00 0.00 57.97 61.20 3jwt h PHE 355 Cb 1.75 -0.35 -0.03 0.00 2.79 0.00 0.00 35.95 40.12 3jwt h PHE 355 CO 0.12 0.89 0.14 -1.35 -2.23 0.00 0.00 178.31 175.89 3jwt h PRO 356 N 1.11 0.91 -0.25 6.41 0.11 -1.78 0.29 132.00 138.79 3jwt h PRO 356 Ca 0.25 -0.19 -0.01 0.00 0.11 0.00 0.00 66.00 66.17 3jwt h PRO 356 Cb 0.22 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 31.19 3jwt h PRO 356 CO -0.02 0.81 0.14 -0.07 -0.21 0.00 0.00 178.00 178.65 3jwt h LEU 357 N 0.87 0.31 -0.55 2.35 3.38 -1.55 0.21 115.31 120.33 3jwt h LEU 357 Ca 0.19 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.06 3jwt h LEU 357 Cb 0.31 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.96 3jwt h LEU 357 CO -0.00 0.31 0.31 0.00 0.09 0.00 0.00 178.44 179.15 3jwt h ALA 358 N 1.01 0.70 0.01 1.53 0.00 -0.64 -1.78 119.26 120.08 3jwt h ALA 358 Ca 0.09 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 3jwt h ALA 358 Cb 0.07 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.64 3jwt h ALA 358 CO -0.01 0.20 -0.00 -0.22 0.00 0.00 0.00 179.25 179.22 3jwt h LYS 359 N 0.74 -0.01 -0.71 0.00 3.64 -0.15 -0.14 116.57 119.93 3jwt h LYS 359 Ca 0.19 0.00 0.15 0.00 -1.27 0.00 0.00 60.65 59.73 3jwt h LYS 359 Cb 0.02 0.00 -0.11 0.00 -0.41 0.00 0.00 32.23 31.73 3jwt h LYS 359 CO -0.03 0.17 0.16 1.49 -2.27 0.00 0.00 179.45 178.97 3jwt h GLU 360 N -0.19 0.25 -0.28 1.90 4.81 -0.50 -0.31 114.58 120.25 3jwt h GLU 360 Ca -0.00 -0.01 -0.13 0.00 -0.13 0.00 0.00 59.36 59.08 3jwt h GLU 360 Cb 0.18 -0.06 -0.00 0.00 0.63 0.00 0.00 28.75 29.50 3jwt h GLU 360 CO 0.00 0.16 -0.35 0.35 -0.73 0.00 0.00 179.01 178.45 3jwt h PHE 361 N 0.25 0.90 -0.25 0.92 3.57 -0.90 -2.74 116.94 118.69 3jwt h PHE 361 Ca 0.40 -0.29 -0.13 0.00 3.53 0.00 0.00 57.97 61.48 3jwt h PHE 361 Cb 0.67 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 39.22 3jwt h PHE 361 CO -0.27 1.05 -0.40 -0.07 -2.23 0.00 0.00 178.31 176.39 3jwt h LEU 362 N 0.49 0.62 -0.45 0.59 3.38 -0.56 -0.66 115.31 118.72 3jwt h LEU 362 Ca 0.04 -0.27 0.03 0.00 0.09 0.00 0.00 57.88 57.77 3jwt h LEU 362 Cb 0.93 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.47 3jwt h LEU 362 CO 0.08 0.95 0.24 0.44 0.09 0.00 0.00 178.44 180.24 3jwt h ASP 363 N 0.48 0.35 -0.18 -0.43 3.32 -1.08 0.14 116.42 119.02 3jwt h ASP 363 Ca 0.04 0.02 -0.16 0.00 0.02 0.00 0.00 57.03 56.94 3jwt h ASP 363 Cb 0.90 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 40.40 3jwt h ASP 363 CO 0.08 0.25 -0.49 0.06 -1.72 0.00 0.00 179.24 177.42 3jwt h GLN 364 N 0.47 0.75 0.15 3.56 3.07 -1.12 -1.46 115.11 120.53 3jwt h GLN 364 Ca 0.19 -0.44 -0.01 0.00 0.09 0.00 0.00 58.65 58.48 3jwt h GLN 364 Cb 0.07 0.04 -0.00 0.00 0.08 0.00 0.00 27.48 27.67 3jwt h GLN 364 CO -0.12 1.07 -0.08 -0.92 0.09 0.00 0.00 178.83 178.86 3jwt h TYR 365 N 0.59 -0.21 -0.02 0.06 3.20 -0.98 -0.96 116.97 118.65 3jwt h TYR 365 Ca 0.03 -0.00 -0.06 0.00 3.14 0.00 0.00 58.73 61.83 3jwt h TYR 365 Cb 1.06 0.07 -0.01 0.00 1.54 0.00 0.00 36.73 39.40 3jwt h TYR 365 CO 0.06 -0.13 -0.28 1.88 -1.64 0.00 0.00 178.16 178.04 3jwt h TYR 366 N -0.22 0.04 -0.48 -3.82 -1.99 -0.94 -2.25 116.97 107.31 3jwt h TYR 366 Ca -0.02 -0.01 -0.08 0.00 2.00 0.00 0.00 58.73 60.63 3jwt h TYR 366 Cb 0.17 -0.01 -0.02 0.00 2.00 0.00 0.00 36.73 38.88 3jwt h TYR 366 CO -0.08 0.32 0.00 1.03 -0.00 0.00 0.00 178.16 179.43 3jwt h SER 367 N 0.03 0.83 -0.62 3.88 0.87 -0.99 0.11 113.55 117.67 3jwt h SER 367 Ca 0.00 -0.31 -0.01 0.00 -1.23 0.00 0.00 61.79 60.25 3jwt h SER 367 Cb 0.52 -0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 62.23 3jwt h SER 367 CO 0.04 0.94 0.37 0.77 -0.53 0.00 0.00 176.83 178.42 3jwt h SER 368 N 0.71 0.76 -0.38 6.23 4.64 -0.58 -1.82 113.55 123.10 3jwt h SER 368 Ca 0.14 -0.04 0.00 0.00 -0.47 0.00 0.00 61.79 61.41 3jwt h SER 368 Cb 0.51 -0.19 0.00 0.00 -0.31 0.00 0.00 62.40 62.41 3jwt h SER 368 CO 0.02 0.59 0.00 2.30 -0.87 0.00 0.00 176.83 178.88 3jwt n ILE 369 N -4.40 1.41 -3.86 0.95 -5.35 -1.06 -4.93 119.36 102.12 3jwt n ILE 369 Ca 0.06 -0.79 -0.27 0.00 -0.27 0.00 0.00 62.75 61.48 3jwt n ILE 369 Cb 0.08 -0.19 0.02 0.00 -1.74 0.00 0.00 39.64 37.82 3jwt n ILE 369 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 3jwt n LYS 370 N 0.51 -5.19 -0.87 6.28 5.02 -0.69 -4.89 118.16 118.32 3jwt n LYS 370 Ca 0.17 0.59 0.05 0.00 -2.02 0.00 0.00 58.31 57.10 3jwt n LYS 370 Cb 0.71 -5.34 0.11 0.00 -0.02 0.00 0.00 35.03 30.50 3jwt n LYS 370 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3jwt n ARG 371 N -4.54 0.82 -1.94 1.97 1.74 0.37 -5.03 116.66 110.05 3jwt n ARG 371 Ca -0.08 -2.53 -0.42 0.00 -0.77 0.00 0.00 57.85 54.05 3jwt n ARG 371 Cb 0.58 -0.90 -0.03 0.00 -1.02 0.00 0.00 32.46 31.09 3jwt n ARG 371 CO 0.00 0.00 0.00 0.12 -1.52 0.00 0.00 177.63 176.23 3jwt s PHE 372 N -1.70 3.06 0.00 -1.55 5.36 -1.07 -2.12 117.98 119.96 3jwt s PHE 372 Ca 0.32 0.65 0.00 0.00 -0.96 0.00 0.00 56.93 56.95 3jwt s PHE 372 Cb 0.33 -3.92 0.00 0.00 -0.34 0.00 0.00 43.02 39.10 3jwt s PHE 372 CO -0.09 -3.36 0.00 0.41 -1.46 0.00 0.00 175.22 170.72 3jwt n GLY 373 N 3.66 0.52 3.93 13.12 0.00 -1.26 -5.01 105.19 120.15 3jwt n GLY 373 Ca 0.13 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.86 3jwt n GLY 373 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3jwt s SER 374 N -2.32 3.14 0.04 1.61 1.04 -0.90 -4.84 113.70 111.47 3jwt s SER 374 Ca 0.00 0.27 -0.25 0.00 0.48 0.00 0.00 55.95 56.45 3jwt s SER 374 Cb 0.00 -0.32 -0.17 0.00 0.10 0.00 0.00 66.02 65.62 3jwt s SER 374 CO 0.00 -2.72 1.49 0.50 0.98 0.00 0.00 173.24 173.49 3jwt h LYS 375 N -1.63 -0.13 -0.77 4.02 3.64 -1.95 -1.81 116.57 117.94 3jwt h LYS 375 Ca -0.44 0.01 0.15 0.00 -1.27 0.00 0.00 60.65 59.10 3jwt h LYS 375 Cb 1.24 0.03 -0.10 0.00 -0.41 0.00 0.00 32.23 32.99 3jwt h LYS 375 CO 0.38 0.11 0.31 0.00 -2.27 0.00 0.00 179.45 177.98 3jwt h ALA 376 N 0.52 1.10 0.27 5.00 0.00 -1.94 0.18 119.26 124.39 3jwt h ALA 376 Ca -0.01 0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3jwt h ALA 376 Cb 0.30 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 3jwt h ALA 376 CO 0.02 -0.22 -0.26 1.25 0.00 0.00 0.00 179.25 180.04 3jwt h HIS 377 N 0.44 -0.68 -0.39 0.00 -0.00 -1.74 -1.73 115.15 111.05 3jwt h HIS 377 Ca 0.43 0.00 -0.02 0.00 -0.00 0.00 0.00 60.37 60.78 3jwt h HIS 377 Cb 0.68 0.26 -0.02 0.00 -0.00 0.00 0.00 27.41 28.33 3jwt h HIS 377 CO -0.17 -0.38 0.15 0.52 -0.00 0.00 0.00 177.93 178.06 3jwt h MET 378 N -0.56 0.58 -0.21 5.26 2.07 -0.62 -1.79 114.93 119.65 3jwt h MET 378 Ca -0.01 -0.10 0.06 0.00 -2.07 0.00 0.00 59.70 57.57 3jwt h MET 378 Cb 0.51 -0.09 -0.07 0.00 -1.87 0.00 0.00 31.60 30.08 3jwt h MET 378 CO -0.04 0.55 -0.25 -0.44 1.07 0.00 0.00 176.91 177.79 3jwt h ASP 379 N 0.48 -0.79 -0.83 1.22 3.45 -0.67 -0.70 116.42 118.58 3jwt h ASP 379 Ca 0.13 0.14 0.04 0.00 0.43 0.00 0.00 57.03 57.76 3jwt h ASP 379 Cb 0.19 0.36 -0.05 0.00 -0.56 0.00 0.00 39.33 39.27 3jwt h ASP 379 CO -0.01 -0.29 0.53 -0.09 -1.57 0.00 0.00 179.24 177.81 3jwt h ARG 380 N -0.27 0.98 -0.09 3.56 9.65 -1.08 0.20 114.38 127.33 3jwt h ARG 380 Ca 0.13 -0.06 -0.04 0.00 -1.10 0.00 0.00 59.98 58.91 3jwt h ARG 380 Cb 0.47 -0.22 -0.01 0.00 -1.39 0.00 0.00 29.97 28.82 3jwt h ARG 380 CO -0.37 0.65 -0.13 1.25 2.80 0.00 0.00 179.97 184.17 3jwt h LEU 381 N 1.01 0.12 -0.07 3.80 5.85 -0.55 0.63 115.31 126.10 3jwt h LEU 381 Ca 0.34 -0.02 -0.12 0.00 0.84 0.00 0.00 57.88 58.91 3jwt h LEU 381 Cb 0.05 -0.03 0.01 0.00 0.37 0.00 0.00 40.66 41.05 3jwt h LEU 381 CO -0.13 0.27 -0.44 -0.08 -0.34 0.00 0.00 178.44 177.73 3jwt h GLU 382 N 0.13 0.41 -0.95 1.25 4.57 0.05 -1.53 114.58 118.51 3jwt h GLU 382 Ca 0.03 -0.36 0.02 0.00 -1.18 0.00 0.00 59.36 57.87 3jwt h GLU 382 Cb 0.32 0.08 -0.05 0.00 -0.16 0.00 0.00 28.75 28.94 3jwt h GLU 382 CO 0.02 1.00 0.63 1.49 -1.18 0.00 0.00 179.01 180.97 3jwt h GLU 383 N -0.06 1.22 -0.21 1.92 4.81 -0.53 0.14 114.58 121.88 3jwt h GLU 383 Ca -0.04 -0.07 -0.18 0.00 -0.13 0.00 0.00 59.36 58.94 3jwt h GLU 383 Cb 1.10 -0.27 0.00 0.00 0.63 0.00 0.00 28.75 30.21 3jwt h GLU 383 CO 0.09 0.80 -0.58 0.28 -0.73 0.00 0.00 179.01 178.88 3jwt h VAL 384 N 1.25 1.30 -0.14 0.32 2.07 -0.93 -1.70 116.25 118.41 3jwt h VAL 384 Ca 0.36 -1.79 0.04 0.00 0.82 0.00 0.00 66.70 66.14 3jwt h VAL 384 Cb -0.08 1.86 -0.05 0.00 -1.52 0.00 0.00 31.29 31.50 3jwt h VAL 384 CO -0.09 0.57 -0.15 -1.13 0.02 0.00 0.00 177.57 176.79 3jwt h ASN 385 N 0.48 -0.46 -0.39 0.57 -0.73 -0.67 -1.33 115.58 113.04 3jwt h ASN 385 Ca -0.01 0.09 0.03 0.00 1.87 0.00 0.00 56.30 58.28 3jwt h ASN 385 Cb 1.19 0.22 -0.03 0.00 0.27 0.00 0.00 38.32 39.97 3jwt h ASN 385 CO 0.12 -0.19 0.18 0.11 -0.37 0.00 0.00 177.43 177.29 3jwt h LYS 386 N -0.17 0.37 -0.72 6.67 1.57 -0.71 -0.03 116.57 123.54 3jwt h LYS 386 Ca 0.10 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.84 3jwt h LYS 386 Cb 0.32 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.51 3jwt h LYS 386 CO -0.25 0.24 0.38 1.49 -0.57 0.00 0.00 179.45 180.74 3jwt h GLU 387 N 0.38 1.01 0.09 3.15 4.81 -1.16 -1.27 114.58 121.60 3jwt h GLU 387 Ca 0.17 -0.13 -0.00 0.00 -0.13 0.00 0.00 59.36 59.27 3jwt h GLU 387 Cb 0.09 -0.19 0.00 0.00 0.63 0.00 0.00 28.75 29.28 3jwt h GLU 387 CO -0.13 0.77 -0.04 0.82 -0.73 0.00 0.00 179.01 179.69 3jwt h ILE 388 N 0.99 1.05 -0.75 2.32 2.04 -0.95 0.47 117.51 122.68 3jwt h ILE 388 Ca 0.25 -0.53 0.19 0.00 1.00 0.00 0.00 64.86 65.77 3jwt h ILE 388 Cb 0.06 1.39 -0.04 0.00 -0.74 0.00 0.00 36.82 37.49 3jwt h ILE 388 CO -0.04 0.13 0.52 -0.33 0.00 0.00 0.00 178.15 178.43 3jwt h GLU 389 N -0.37 0.18 0.00 2.37 4.39 -0.78 0.16 114.58 120.53 3jwt h GLU 389 Ca -0.01 -0.01 -0.24 0.00 0.34 0.00 0.00 59.36 59.44 3jwt h GLU 389 Cb 0.31 -0.04 -0.05 0.00 -0.10 0.00 0.00 28.75 28.87 3jwt h GLU 389 CO 0.02 0.12 -1.98 0.45 -1.16 0.00 0.00 179.01 176.46 3jwt n SER 390 N -4.40 1.36 -0.00 1.42 2.88 -0.50 -4.68 113.62 109.70 3jwt n SER 390 Ca 0.15 0.00 0.05 0.00 -1.33 0.00 0.00 58.87 57.74 3jwt n SER 390 Cb 0.69 0.96 -0.08 0.00 -0.75 0.00 0.00 64.21 65.04 3jwt n SER 390 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 3jwt n THR 391 N -2.49 0.00 -0.97 2.46 -2.24 0.16 -5.01 114.28 106.19 3jwt n THR 391 Ca -0.22 -0.24 0.00 0.00 -2.27 0.00 0.00 64.05 61.32 3jwt n THR 391 Cb 0.92 0.41 0.00 0.00 -2.10 0.00 0.00 70.33 69.55 3jwt n THR 391 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 3jwt n SER 392 N -1.74 -0.61 -0.83 3.42 3.41 0.56 -4.98 113.62 112.86 3jwt n SER 392 Ca -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.60 3jwt n SER 392 Cb 0.25 -0.27 0.00 0.00 -0.26 0.00 0.00 64.21 63.93 3jwt n SER 392 CO 0.00 0.00 0.00 1.07 -0.16 0.00 0.00 175.04 175.95 3jwt n THR 393 N -2.18 0.00 -3.93 6.66 5.66 -1.26 -4.72 114.28 114.51 3jwt n THR 393 Ca 0.00 0.00 -0.10 0.00 -3.05 0.00 0.00 64.05 60.90 3jwt n THR 393 Cb 0.01 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 68.76 3jwt n THR 393 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 3jwt s TYR 394 N -5.54 0.29 -0.08 1.09 -0.85 -1.26 -2.99 117.35 108.01 3jwt s TYR 394 Ca 0.00 -0.74 0.05 0.00 -0.52 0.00 0.00 57.07 55.86 3jwt s TYR 394 Cb 0.00 0.44 -0.00 0.00 0.38 0.00 0.00 41.96 42.78 3jwt s TYR 394 CO 0.00 -1.24 -0.24 -0.65 -1.52 0.00 0.00 175.55 171.91 3jwt s GLN 395 N -3.35 2.68 0.23 -3.49 -1.52 -1.26 -5.08 119.66 107.87 3jwt s GLN 395 Ca 0.19 -0.85 -0.30 0.00 -1.95 0.00 0.00 55.36 52.45 3jwt s GLN 395 Cb -0.03 -2.15 -0.09 0.00 -0.22 0.00 0.00 33.01 30.52 3jwt s GLN 395 CO 0.11 0.27 1.03 -0.51 -0.25 0.00 0.00 175.29 175.94 3jwt s LEU 396 N 0.10 4.58 0.77 2.90 1.43 -1.26 -5.05 118.68 122.15 3jwt s LEU 396 Ca -0.11 2.07 -0.13 0.00 -1.03 0.00 0.00 54.13 54.94 3jwt s LEU 396 Cb -0.15 -3.61 0.06 0.00 0.03 0.00 0.00 46.19 42.51 3jwt s LEU 396 CO 0.06 -0.03 1.16 -0.54 0.23 0.00 0.00 176.35 177.23 3jwt s LYS 397 N -1.04 2.01 0.28 1.70 -0.14 -1.26 -4.82 119.74 116.47 3jwt s LYS 397 Ca 0.44 1.55 -0.01 0.00 -1.36 0.00 0.00 55.97 56.59 3jwt s LYS 397 Cb -0.28 -1.84 0.46 0.00 -1.68 0.00 0.00 37.83 34.48 3jwt s LYS 397 CO 0.36 -1.89 1.89 -0.44 -0.76 0.00 0.00 175.35 174.50 3jwt h ASP 398 N -0.75 0.99 -0.75 2.83 3.32 -1.99 -1.15 116.42 118.93 3jwt h ASP 398 Ca -0.46 0.01 -0.04 0.00 0.02 0.00 0.00 57.03 56.57 3jwt h ASP 398 Cb 1.27 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 40.58 3jwt h ASP 398 CO 0.49 0.63 0.33 0.71 -1.72 0.00 0.00 179.24 179.68 3jwt h THR 399 N 1.12 1.25 -0.46 0.35 1.35 -2.00 -2.03 112.91 112.49 3jwt h THR 399 Ca 0.42 -0.74 -0.13 0.00 -0.55 0.00 0.00 66.41 65.41 3jwt h THR 399 Cb 0.20 0.31 -0.01 0.00 -1.73 0.00 0.00 68.15 66.91 3jwt h THR 399 CO -0.17 0.31 -0.23 -0.33 -0.25 0.00 0.00 175.52 174.85 3jwt h GLU 400 N 1.09 0.96 -0.55 4.72 5.08 -1.62 -1.72 114.58 122.53 3jwt h GLU 400 Ca 0.26 -0.41 -0.01 0.00 -1.00 0.00 0.00 59.36 58.19 3jwt h GLU 400 Cb 0.16 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 3jwt h GLU 400 CO -0.03 1.08 0.29 1.25 -1.00 0.00 0.00 179.01 180.60 3jwt h LEU 401 N 0.82 0.70 -0.21 1.33 5.85 -0.96 0.98 115.31 123.82 3jwt h LEU 401 Ca 0.10 -0.11 -0.05 0.00 0.84 0.00 0.00 57.88 58.66 3jwt h LEU 401 Cb 0.80 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.65 3jwt h LEU 401 CO 0.07 0.61 -0.07 0.40 -0.34 0.00 0.00 178.44 179.11 3jwt h ILE 402 N 0.74 1.29 -0.46 4.05 2.04 -1.28 -1.52 117.51 122.38 3jwt h ILE 402 Ca 0.19 -1.10 0.03 0.00 1.00 0.00 0.00 64.86 64.99 3jwt h ILE 402 Cb 0.08 1.57 -0.04 0.00 -0.74 0.00 0.00 36.82 37.69 3jwt h ILE 402 CO -0.03 0.33 0.25 0.22 0.00 0.00 0.00 178.15 178.92 3jwt h TYR 403 N 0.14 0.46 -0.39 1.37 3.20 -1.23 -2.12 116.97 118.41 3jwt h TYR 403 Ca 0.05 0.02 -0.06 0.00 3.14 0.00 0.00 58.73 61.88 3jwt h TYR 403 Cb 0.54 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.66 3jwt h TYR 403 CO 0.06 0.24 0.00 0.78 -1.64 0.00 0.00 178.16 177.60 3jwt h GLY 404 N 0.49 0.73 0.97 1.82 0.00 -0.68 -1.40 103.07 105.00 3jwt h GLY 404 Ca 0.19 -0.54 -0.03 0.00 0.00 0.00 0.00 47.33 46.95 3jwt h GLY 404 CO -0.12 0.50 0.18 0.00 0.00 0.00 0.00 176.54 177.10 3jwt h ALA 405 N 0.88 0.66 -0.41 3.60 0.00 -1.20 0.11 119.26 122.90 3jwt h ALA 405 Ca 0.11 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 3jwt h ALA 405 Cb 0.47 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 3jwt h ALA 405 CO 0.02 0.29 -0.11 0.87 0.00 0.00 0.00 179.25 180.32 3jwt h LYS 406 N 0.68 0.73 -0.03 0.00 1.57 -1.25 -2.59 116.57 115.69 3jwt h LYS 406 Ca 0.17 -0.24 -0.18 0.00 -1.87 0.00 0.00 60.65 58.52 3jwt h LYS 406 Cb 0.23 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.47 3jwt h LYS 406 CO -0.01 0.82 -0.78 0.45 -0.57 0.00 0.00 179.45 179.36 3jwt h HIS 407 N 0.67 0.36 -0.68 -1.35 3.86 -1.05 -0.87 115.15 116.09 3jwt h HIS 407 Ca 0.11 -0.17 -0.01 0.00 -1.16 0.00 0.00 60.37 59.14 3jwt h HIS 407 Cb 0.58 -0.05 -0.03 0.00 1.06 0.00 0.00 27.41 28.96 3jwt h HIS 407 CO 0.03 0.94 0.39 0.00 0.86 0.00 0.00 177.93 180.15 3jwt h ALA 408 N 1.01 1.42 -0.21 2.45 0.00 -0.53 0.10 119.26 123.50 3jwt h ALA 408 Ca -0.03 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.71 3jwt h ALA 408 Cb 1.37 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.88 3jwt h ALA 408 CO 0.12 0.49 -0.16 2.35 0.00 0.00 0.00 179.25 182.05 3jwt h TRP 409 N 0.93 0.57 -0.68 0.00 7.01 -1.32 -2.76 115.95 119.70 3jwt h TRP 409 Ca 0.24 -0.16 0.07 0.00 2.11 0.00 0.00 58.89 61.16 3jwt h TRP 409 Cb -0.01 -0.12 -0.04 0.00 -2.10 0.00 0.00 29.16 26.88 3jwt h TRP 409 CO 0.00 0.81 0.45 -0.09 -2.79 0.00 0.00 178.44 176.82 3jwt h ARG 410 N 0.17 0.63 -0.00 2.65 2.43 -0.71 -1.58 114.38 117.97 3jwt h ARG 410 Ca 0.04 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3jwt h ARG 410 Cb 0.69 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 30.10 3jwt h ARG 410 CO 0.04 0.41 -0.09 0.09 -1.51 0.00 0.00 179.97 178.92 3jwt n ASN 411 N -4.48 0.43 -4.55 -3.80 3.02 0.32 -4.83 115.26 101.36 3jwt n ASN 411 Ca 0.10 -0.57 -0.35 0.00 -0.03 0.00 0.00 54.58 53.74 3jwt n ASN 411 Cb 0.27 -0.09 -0.04 0.00 -0.61 0.00 0.00 39.78 39.31 3jwt n ASN 411 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3jwt s ALA 412 N -2.45 2.11 0.37 5.41 0.00 -0.60 -4.68 121.76 121.92 3jwt s ALA 412 Ca 0.30 -1.16 0.28 0.00 0.00 0.00 0.00 51.96 51.38 3jwt s ALA 412 Cb 0.20 -4.40 1.43 0.00 0.00 0.00 0.00 23.12 20.34 3jwt s ALA 412 CO 0.47 -4.12 2.05 0.66 0.00 0.00 0.00 175.76 174.82 3jwt h SER 413 N 12.72 0.00 0.14 0.00 4.64 -1.88 -1.57 113.55 127.60 3jwt h SER 413 Ca -0.10 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.22 3jwt h SER 413 Cb 1.08 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.17 3jwt h SER 413 CO 1.24 0.12 -0.06 0.54 -0.87 0.00 0.00 176.83 177.80 3jwt n ARG 414 N -3.54 1.10 -3.49 4.77 1.74 -1.26 -0.85 116.66 115.13 3jwt n ARG 414 Ca -0.01 -0.45 -0.40 0.00 -0.77 0.00 0.00 57.85 56.22 3jwt n ARG 414 Cb 0.26 -1.49 -0.10 0.00 -1.02 0.00 0.00 32.46 30.11 3jwt n ARG 414 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3jwt n VAL 416 N 5.14 0.69 -0.77 0.00 3.14 -1.26 -3.81 118.33 121.46 3jwt n VAL 416 Ca -0.11 -0.05 0.06 0.00 -2.96 0.00 0.00 64.34 61.27 3jwt n VAL 416 Cb 0.50 -0.84 0.37 0.00 -1.06 0.00 0.00 33.84 32.82 3jwt n VAL 416 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 3jwt n GLY 417 N 0.74 2.91 0.00 7.55 0.00 -1.26 -4.45 105.19 110.68 3jwt n GLY 417 Ca 0.04 -0.86 0.08 0.00 0.00 0.00 0.00 46.02 45.28 3jwt n GLY 417 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3jwt n ARG 418 N 0.55 0.22 0.30 1.61 1.74 -1.25 -2.55 116.66 117.29 3jwt n ARG 418 Ca 0.26 0.13 0.19 0.00 -0.77 0.00 0.00 57.85 57.66 3jwt n ARG 418 Cb 1.15 -1.50 0.99 0.00 -1.02 0.00 0.00 32.46 32.08 3jwt n ARG 418 CO 0.00 0.00 0.00 0.97 -1.52 0.00 0.00 177.63 177.08 3jwt h ILE 419 N 0.00 0.20 -0.01 0.55 2.10 -1.87 0.10 117.51 118.58 3jwt h ILE 419 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.94 3jwt h ILE 419 Cb 0.17 0.89 0.00 0.00 -1.09 0.00 0.00 36.82 36.79 3jwt h ILE 419 CO 0.00 0.00 -0.09 0.00 -1.08 0.00 0.00 178.15 176.98 3jwt n GLN 420 N -3.35 1.33 -0.33 2.19 1.13 -1.05 -4.65 117.38 112.65 3jwt n GLN 420 Ca -0.01 -0.76 0.22 0.00 -1.94 0.00 0.00 57.00 54.50 3jwt n GLN 420 Cb 0.21 -1.48 0.48 0.00 0.11 0.00 0.00 30.24 29.56 3jwt n GLN 420 CO 0.00 0.00 0.00 0.11 -1.44 0.00 0.00 177.06 175.73 3jwt h TRP 421 N 1.85 0.72 -0.00 1.08 5.08 -1.00 0.29 115.95 123.97 3jwt h TRP 421 Ca 0.00 0.02 0.00 0.00 1.08 0.00 0.00 58.89 59.99 3jwt h TRP 421 Cb 0.49 -0.21 0.00 0.00 -3.00 0.00 0.00 29.16 26.44 3jwt h TRP 421 CO 0.00 0.07 -0.01 -1.13 -1.28 0.00 0.00 178.44 176.09 3jwt n SER 422 N -4.66 0.04 -4.12 0.11 3.41 -1.26 -4.16 113.62 102.98 3jwt n SER 422 Ca 0.25 -0.23 -0.37 0.00 -0.26 0.00 0.00 58.87 58.27 3jwt n SER 422 Cb 0.84 -0.25 -0.08 0.00 -0.26 0.00 0.00 64.21 64.47 3jwt n SER 422 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 3jwt s LYS 423 N -2.53 2.97 -0.05 4.33 1.02 0.09 -4.97 119.74 120.59 3jwt s LYS 423 Ca 0.30 -2.87 -0.01 0.00 0.02 0.00 0.00 55.97 53.40 3jwt s LYS 423 Cb 0.20 -3.89 0.03 0.00 -0.52 0.00 0.00 37.83 33.66 3jwt s LYS 423 CO 0.46 -1.22 0.03 -1.17 -0.92 0.00 0.00 175.35 172.53 3jwt s LEU 424 N -0.63 0.45 -0.16 3.17 2.96 -1.26 -4.61 118.68 118.59 3jwt s LEU 424 Ca 0.22 0.01 -0.26 0.00 -0.22 0.00 0.00 54.13 53.87 3jwt s LEU 424 Cb -0.14 -0.25 -0.01 0.00 0.50 0.00 0.00 46.19 46.29 3jwt s LEU 424 CO -0.08 -0.21 0.88 -1.58 -1.32 0.00 0.00 176.35 174.04 3jwt s GLN 425 N 1.92 4.31 -0.21 1.98 2.00 -0.88 -4.99 119.66 123.80 3jwt s GLN 425 Ca 0.03 1.10 -0.07 0.00 -2.00 0.00 0.00 55.36 54.42 3jwt s GLN 425 Cb -0.12 -3.57 -0.03 0.00 0.80 0.00 0.00 33.01 30.08 3jwt s GLN 425 CO -0.04 -0.35 0.05 0.08 -0.50 0.00 0.00 175.29 174.54 3jwt s VAL 426 N 2.21 4.43 -0.34 1.34 1.01 -1.26 -1.34 120.40 126.45 3jwt s VAL 426 Ca 0.40 -0.15 -0.10 0.00 0.00 0.00 0.00 61.98 62.14 3jwt s VAL 426 Cb -0.17 -3.03 0.01 0.00 0.00 0.00 0.00 36.38 33.20 3jwt s VAL 426 CO 0.13 0.40 0.18 -0.36 0.00 0.00 0.00 175.10 175.44 3jwt s PHE 427 N 0.99 3.21 -0.64 5.22 0.08 0.18 -4.97 117.98 122.05 3jwt s PHE 427 Ca 0.03 -0.83 -0.27 0.00 0.12 0.00 0.00 56.93 55.99 3jwt s PHE 427 Cb -0.14 -2.39 0.01 0.00 -0.57 0.00 0.00 43.02 39.93 3jwt s PHE 427 CO 0.03 -0.57 1.47 0.34 -0.10 0.00 0.00 175.22 176.39 3jwt s ASP 428 N 1.57 5.93 -0.32 1.36 3.68 -1.26 -0.55 116.67 127.08 3jwt s ASP 428 Ca 0.03 0.01 0.09 0.00 2.13 0.00 0.00 52.55 54.80 3jwt s ASP 428 Cb -0.18 -2.55 0.56 0.00 -1.45 0.00 0.00 42.92 39.30 3jwt s ASP 428 CO 0.06 -1.93 1.59 0.00 0.13 0.00 0.00 175.17 175.02 3jwt n ALA 429 N 10.30 4.50 0.78 3.66 0.00 0.47 -4.65 120.51 135.57 3jwt n ALA 429 Ca 0.11 -2.95 0.08 0.00 0.00 0.00 0.00 53.44 50.68 3jwt n ALA 429 Cb 0.50 -0.93 0.43 0.00 0.00 0.00 0.00 19.45 19.44 3jwt n ALA 429 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3jwt n ARG 430 N -1.01 0.21 -0.09 0.00 1.74 -1.03 -2.25 116.66 114.24 3jwt n ARG 430 Ca 0.39 0.14 0.12 0.00 -0.77 0.00 0.00 57.85 57.72 3jwt n ARG 430 Cb 1.19 -1.50 0.32 0.00 -1.02 0.00 0.00 32.46 31.45 3jwt n ARG 430 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 3jwt n ASP 431 N -1.32 2.29 -4.77 0.55 3.85 -1.26 -4.54 116.55 111.36 3jwt n ASP 431 Ca 0.08 -1.79 -0.39 0.00 -0.71 0.00 0.00 54.79 51.98 3jwt n ASP 431 Cb 0.15 -0.11 -0.03 0.00 -1.35 0.00 0.00 41.12 39.78 3jwt n ASP 431 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3jwt n THR 433 N 0.47 0.00 -4.25 0.00 -2.24 -1.26 -4.80 114.28 102.19 3jwt n THR 433 Ca 0.02 -0.22 -0.14 0.00 -2.27 0.00 0.00 64.05 61.44 3jwt n THR 433 Cb 0.46 0.84 -0.10 0.00 -2.10 0.00 0.00 70.33 69.43 3jwt n THR 433 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 3jwt s THR 434 N -0.69 0.20 0.24 4.28 -4.23 -1.26 -4.70 115.64 109.48 3jwt s THR 434 Ca 0.00 -2.00 0.02 0.00 -1.18 0.00 0.00 61.69 58.53 3jwt s THR 434 Cb 0.00 -2.54 -0.02 0.00 1.34 0.00 0.00 72.50 71.27 3jwt s THR 434 CO 0.00 0.00 1.58 0.00 -0.54 0.00 0.00 174.62 175.66 3jwt h ALA 435 N 2.50 0.87 -0.66 3.99 0.00 -1.90 -1.05 119.26 123.01 3jwt h ALA 435 Ca -0.36 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.05 3jwt h ALA 435 Cb 1.25 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.92 3jwt h ALA 435 CO 0.55 0.67 0.37 0.45 0.00 0.00 0.00 179.25 181.29 3jwt h HIS 436 N 0.29 0.90 -0.73 0.00 -0.00 -1.96 0.97 115.15 114.61 3jwt h HIS 436 Ca 0.01 -0.02 -0.04 0.00 -0.00 0.00 0.00 60.37 60.32 3jwt h HIS 436 Cb 1.01 -0.29 -0.03 0.00 -0.00 0.00 0.00 27.41 28.10 3jwt h HIS 436 CO 0.03 0.64 0.29 0.78 -0.00 0.00 0.00 177.93 179.67 3jwt h GLY 437 N 0.90 1.16 1.00 2.45 0.00 -1.88 -2.21 103.07 104.48 3jwt h GLY 437 Ca 0.23 -0.62 -0.01 0.00 0.00 0.00 0.00 47.33 46.93 3jwt h GLY 437 CO -0.04 0.58 0.35 -0.33 0.00 0.00 0.00 176.54 177.10 3jwt h MET 438 N 1.06 0.87 -0.47 4.80 0.00 -0.67 -1.74 114.93 118.79 3jwt h MET 438 Ca 0.25 -0.10 0.01 0.00 0.00 0.00 0.00 59.70 59.86 3jwt h MET 438 Cb 0.20 -0.17 -0.03 0.00 0.00 0.00 0.00 31.60 31.60 3jwt h MET 438 CO -0.02 0.66 0.29 0.35 0.00 0.00 0.00 176.91 178.19 3jwt h PHE 439 N 0.86 0.55 0.10 -0.22 3.04 -0.56 -0.71 116.94 119.99 3jwt h PHE 439 Ca 0.22 0.02 0.01 0.00 3.98 0.00 0.00 57.97 62.20 3jwt h PHE 439 Cb 0.03 -0.18 -0.02 0.00 2.56 0.00 0.00 35.95 38.34 3jwt h PHE 439 CO -0.01 0.33 -0.18 -0.97 -2.02 0.00 0.00 178.31 175.46 3jwt h ASN 440 N 0.59 -0.49 -1.00 0.41 -1.24 -1.15 -0.67 115.58 112.03 3jwt h ASN 440 Ca 0.18 0.06 0.15 0.00 0.71 0.00 0.00 56.30 57.40 3jwt h ASN 440 Cb -0.02 0.19 -0.09 0.00 0.73 0.00 0.00 38.32 39.12 3jwt h ASN 440 CO -0.07 -0.25 0.62 1.88 -1.29 0.00 0.00 177.43 178.32 3jwt h TYR 441 N -0.34 1.08 -0.07 0.67 -1.99 -1.12 -1.81 116.97 113.40 3jwt h TYR 441 Ca 0.03 0.03 -0.24 0.00 2.00 0.00 0.00 58.73 60.55 3jwt h TYR 441 Cb 0.36 -0.34 0.02 0.00 2.00 0.00 0.00 36.73 38.77 3jwt h TYR 441 CO -0.18 0.35 -0.90 0.82 -0.00 0.00 0.00 178.16 178.25 3jwt h ILE 442 N 0.87 1.29 -0.46 -2.88 2.04 -0.84 -0.67 117.51 116.86 3jwt h ILE 442 Ca 0.53 -2.11 0.02 0.00 1.00 0.00 0.00 64.86 64.30 3jwt h ILE 442 Cb 0.69 2.22 -0.03 0.00 -0.74 0.00 0.00 36.82 38.96 3jwt h ILE 442 CO -0.31 0.66 0.28 0.00 0.00 0.00 0.00 178.15 178.78 3jwt h ASN 444 N 0.57 0.85 -0.15 0.00 2.35 -1.25 -1.61 115.58 116.35 3jwt h ASN 444 Ca 0.18 -0.19 -0.00 0.00 -0.55 0.00 0.00 56.30 55.74 3jwt h ASN 444 Cb -0.01 -0.22 -0.01 0.00 0.05 0.00 0.00 38.32 38.13 3jwt h ASN 444 CO -0.07 0.87 0.08 -0.74 -1.65 0.00 0.00 177.43 175.93 3jwt h HIS 445 N 0.84 0.21 -0.61 1.19 -0.00 -0.65 -1.17 115.15 114.96 3jwt h HIS 445 Ca 0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.54 3jwt h HIS 445 Cb 0.40 -0.07 -0.03 0.00 -0.00 0.00 0.00 27.41 27.72 3jwt h HIS 445 CO 0.02 0.21 0.38 0.28 -0.00 0.00 0.00 177.93 178.83 3jwt h VAL 446 N 0.15 1.17 -0.23 5.26 2.07 -0.66 0.51 116.25 124.52 3jwt h VAL 446 Ca 0.05 -0.36 -0.08 0.00 0.82 0.00 0.00 66.70 67.13 3jwt h VAL 446 Cb 0.07 0.31 -0.00 0.00 -1.52 0.00 0.00 31.29 30.14 3jwt h VAL 446 CO -0.01 0.17 -0.17 0.50 0.02 0.00 0.00 177.57 178.08 3jwt h LYS 447 N 0.83 0.53 -0.19 1.57 3.64 -1.24 -1.47 116.57 120.25 3jwt h LYS 447 Ca 0.22 -0.26 0.01 0.00 -1.27 0.00 0.00 60.65 59.35 3jwt h LYS 447 Cb -0.05 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.76 3jwt h LYS 447 CO -0.04 0.83 0.11 -0.92 -2.27 0.00 0.00 179.45 177.15 3jwt h TYR 448 N 0.23 0.20 -0.61 1.91 3.20 -1.00 -2.43 116.97 118.47 3jwt h TYR 448 Ca 0.04 0.01 -0.10 0.00 3.14 0.00 0.00 58.73 61.83 3jwt h TYR 448 Cb 0.70 -0.06 -0.02 0.00 1.54 0.00 0.00 36.73 38.89 3jwt h TYR 448 CO 0.07 0.12 0.01 0.00 -1.64 0.00 0.00 178.16 176.72 3jwt h ALA 449 N 1.08 0.86 -0.03 1.82 0.00 -0.87 -3.26 119.26 118.86 3jwt h ALA 449 Ca 0.07 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 3jwt h ALA 449 Cb -0.00 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.56 3jwt h ALA 449 CO -0.04 0.67 -0.02 1.15 0.00 0.00 0.00 179.25 181.02 3jwt h THR 450 N 0.98 1.34 -6.29 0.00 2.02 -1.24 0.18 112.91 109.90 3jwt h THR 450 Ca 0.17 -1.04 -0.46 0.00 0.77 0.00 0.00 66.41 65.85 3jwt h THR 450 Cb 0.55 1.99 -0.02 0.00 -1.74 0.00 0.00 68.15 68.94 3jwt h THR 450 CO 0.03 0.28 -0.82 -3.20 0.37 0.00 0.00 175.52 172.18 3jwt n ASN 451 N -4.84 -2.32 -2.49 4.18 5.15 -0.92 -0.92 115.26 113.11 3jwt n ASN 451 Ca -0.08 -0.86 -0.13 0.00 -0.60 0.00 0.00 54.58 52.91 3jwt n ASN 451 Cb 0.24 -3.70 -0.01 0.00 -0.53 0.00 0.00 39.78 35.78 3jwt n ASN 451 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 3jwt n LYS 452 N -4.44 -2.31 0.00 1.20 5.02 -1.26 -1.49 118.16 114.87 3jwt n LYS 452 Ca -0.16 0.59 0.00 0.00 -2.02 0.00 0.00 58.31 56.72 3jwt n LYS 452 Cb 0.62 -5.20 0.00 0.00 -0.02 0.00 0.00 35.03 30.43 3jwt n LYS 452 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3jwt n GLY 453 N -0.83 2.10 3.02 0.72 0.00 -0.10 -4.92 105.19 105.18 3jwt n GLY 453 Ca -0.14 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.45 3jwt n GLY 453 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3jwt n ASN 454 N 0.00 5.49 -4.75 1.61 4.05 -0.56 -0.86 115.26 120.25 3jwt n ASN 454 Ca 0.00 -3.17 -0.39 0.00 0.45 0.00 0.00 54.58 51.47 3jwt n ASN 454 Cb 0.00 -1.43 0.03 0.00 1.23 0.00 0.00 39.78 39.61 3jwt n ASN 454 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 177.26 174.39 3jwt n LEU 455 N 3.37 5.22 -4.05 1.20 4.77 -1.23 -4.53 117.00 121.76 3jwt n LEU 455 Ca 0.35 1.05 -0.21 0.00 -0.03 0.00 0.00 56.01 57.16 3jwt n LEU 455 Cb 0.37 -1.58 -0.15 0.00 -2.33 0.00 0.00 43.42 39.72 3jwt n LEU 455 CO 0.74 -0.40 -0.45 -0.13 -1.33 0.00 0.00 177.39 175.81 3jwt s ARG 456 N -2.64 1.06 0.23 3.23 0.52 0.62 -5.00 118.95 116.97 3jwt s ARG 456 Ca 0.66 -0.40 -0.30 0.00 -0.52 0.00 0.00 55.73 55.18 3jwt s ARG 456 Cb -0.44 -0.99 -0.09 0.00 0.52 0.00 0.00 34.95 33.95 3jwt s ARG 456 CO 0.54 0.19 1.27 -1.12 0.02 0.00 0.00 175.30 176.20 3jwt s SER 457 N -0.04 6.94 0.02 0.23 0.01 -1.26 -4.46 113.70 115.14 3jwt s SER 457 Ca 0.00 2.41 -0.16 0.00 1.31 0.00 0.00 55.95 59.51 3jwt s SER 457 Cb -0.07 -2.62 0.03 0.00 0.21 0.00 0.00 66.02 63.57 3jwt s SER 457 CO 0.00 -0.46 0.35 0.00 0.41 0.00 0.00 173.24 173.54 3jwt s ALA 458 N -0.25 -0.85 0.01 1.44 0.00 -0.90 -2.08 121.76 119.13 3jwt s ALA 458 Ca 0.54 0.25 0.01 0.00 0.00 0.00 0.00 51.96 52.76 3jwt s ALA 458 Cb -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 23.12 22.98 3jwt s ALA 458 CO 0.41 -0.37 -0.04 -1.50 0.00 0.00 0.00 175.76 174.26 3jwt s ILE 459 N -2.03 0.30 -0.16 0.00 2.07 -0.45 -1.18 121.20 119.75 3jwt s ILE 459 Ca -0.08 -0.34 0.01 0.00 -1.41 0.00 0.00 60.65 58.82 3jwt s ILE 459 Cb -0.02 -0.29 0.01 0.00 0.13 0.00 0.00 42.46 42.28 3jwt s ILE 459 CO 0.00 -0.03 -0.18 -0.89 -1.91 0.00 0.00 174.94 171.93 3jwt s THR 460 N -0.38 2.39 -0.28 4.00 2.01 -0.70 0.52 115.64 123.20 3jwt s THR 460 Ca -0.02 -0.86 -0.03 0.00 0.31 0.00 0.00 61.69 61.10 3jwt s THR 460 Cb -0.03 -2.00 0.03 0.00 0.01 0.00 0.00 72.50 70.52 3jwt s THR 460 CO -0.00 0.53 -0.01 -0.63 -0.69 0.00 0.00 174.62 173.82 3jwt s ILE 461 N 0.94 3.13 0.74 1.82 1.01 0.29 -3.11 121.20 126.02 3jwt s ILE 461 Ca -0.03 -1.14 -0.07 0.00 0.00 0.00 0.00 60.65 59.41 3jwt s ILE 461 Cb -0.15 -2.69 0.09 0.00 0.01 0.00 0.00 42.46 39.72 3jwt s ILE 461 CO -0.03 0.03 1.04 -0.36 0.00 0.00 0.00 174.94 175.62 3jwt s PHE 462 N 1.32 2.49 0.53 3.97 0.08 -0.93 -0.40 117.98 125.04 3jwt s PHE 462 Ca -0.02 0.27 -0.22 0.00 0.12 0.00 0.00 56.93 57.08 3jwt s PHE 462 Cb -0.18 -3.27 -0.06 0.00 -0.57 0.00 0.00 43.02 38.93 3jwt s PHE 462 CO -0.02 -1.61 1.19 -2.30 -0.10 0.00 0.00 175.22 172.38 3jwt n PRO 463 N -3.00 1.46 -1.58 0.24 -0.02 -1.26 -4.69 135.00 126.16 3jwt n PRO 463 Ca 0.10 0.54 -0.31 0.00 -2.02 0.00 0.00 63.50 61.81 3jwt n PRO 463 Cb 0.60 -2.36 0.05 0.00 -0.02 0.00 0.00 33.50 31.77 3jwt n PRO 463 CO 0.00 0.00 0.00 1.14 1.98 0.00 0.00 175.50 178.62 3jwt s GLN 464 N -2.63 2.81 0.44 -0.52 -2.07 -1.26 -4.56 119.66 111.87 3jwt s GLN 464 Ca 0.70 1.08 -0.25 0.00 -1.82 0.00 0.00 55.36 55.07 3jwt s GLN 464 Cb -0.45 -1.97 -0.09 0.00 -1.09 0.00 0.00 33.01 29.41 3jwt s GLN 464 CO 0.51 -1.21 1.35 -2.13 -1.32 0.00 0.00 175.29 172.49 3jwt n ARG 465 N -3.00 2.06 0.00 9.60 0.63 0.84 -4.94 116.66 121.84 3jwt n ARG 465 Ca 0.08 0.73 0.00 0.00 -0.92 0.00 0.00 57.85 57.75 3jwt n ARG 465 Cb 0.53 -2.50 0.00 0.00 0.45 0.00 0.00 32.46 30.94 3jwt n ARG 465 CO 0.00 0.00 0.00 0.25 -2.51 0.00 0.00 177.63 175.37 3jwt n THR 466 N -0.26 0.00 1.34 5.15 -2.24 -1.26 -4.79 114.28 112.22 3jwt n THR 466 Ca 0.06 0.00 0.14 0.00 -2.27 0.00 0.00 64.05 61.98 3jwt n THR 466 Cb 0.41 -0.08 0.48 0.00 -2.10 0.00 0.00 70.33 69.04 3jwt n THR 466 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3jwt n ASP 467 N 0.00 0.92 0.00 3.42 5.68 -1.26 -4.95 116.55 120.36 3jwt n ASP 467 Ca 0.00 -0.90 0.00 0.00 -0.50 0.00 0.00 54.79 53.39 3jwt n ASP 467 Cb 0.00 0.05 0.00 0.00 -1.14 0.00 0.00 41.12 40.03 3jwt n ASP 467 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3jwt n GLY 468 N 1.29 2.78 1.58 6.12 0.00 -1.26 -4.87 105.19 110.83 3jwt n GLY 468 Ca 0.14 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.23 3jwt n GLY 468 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3jwt n LYS 469 N -0.28 3.94 -1.15 1.61 5.02 -1.26 -4.05 118.16 121.98 3jwt n LYS 469 Ca 0.00 -2.58 0.05 0.00 -2.02 0.00 0.00 58.31 53.75 3jwt n LYS 469 Cb 0.00 -2.02 0.08 0.00 -0.02 0.00 0.00 35.03 33.07 3jwt n LYS 469 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3jwt n HIS 470 N 0.69 0.00 -2.09 2.13 8.25 -1.26 -4.34 115.22 118.60 3jwt n HIS 470 Ca 0.23 -0.78 -0.41 0.00 -0.26 0.00 0.00 57.72 56.50 3jwt n HIS 470 Cb 0.95 -0.17 -0.02 0.00 1.12 0.00 0.00 29.99 31.86 3jwt n HIS 470 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3jwt s ASP 471 N -2.33 6.74 -0.00 0.41 1.11 -1.26 -3.63 116.67 117.71 3jwt s ASP 471 Ca 0.33 2.71 -0.19 0.00 0.18 0.00 0.00 52.55 55.59 3jwt s ASP 471 Cb 0.36 -2.65 -0.06 0.00 1.07 0.00 0.00 42.92 41.65 3jwt s ASP 471 CO -0.13 -0.56 0.54 -0.36 1.18 0.00 0.00 175.17 175.84 3jwt s PHE 472 N -1.11 3.69 -0.11 4.23 0.40 -1.26 -0.71 117.98 123.11 3jwt s PHE 472 Ca 0.49 1.13 -0.10 0.00 -0.60 0.00 0.00 56.93 57.86 3jwt s PHE 472 Cb -0.40 -2.52 0.03 0.00 0.51 0.00 0.00 43.02 40.64 3jwt s PHE 472 CO 0.53 0.43 0.30 1.03 0.70 0.00 0.00 175.22 178.21 3jwt s ARG 473 N -0.43 0.34 -0.15 0.44 1.81 -0.05 -3.23 118.95 117.67 3jwt s ARG 473 Ca 0.28 0.43 -0.19 0.00 -1.72 0.00 0.00 55.73 54.53 3jwt s ARG 473 Cb -0.18 0.15 -0.04 0.00 -0.45 0.00 0.00 34.95 34.43 3jwt s ARG 473 CO 0.16 -0.05 0.54 0.08 -0.68 0.00 0.00 175.30 175.34 3jwt s VAL 474 N 0.26 5.12 0.06 3.52 1.01 -1.26 -0.96 120.40 128.15 3jwt s VAL 474 Ca -0.01 1.03 -0.03 0.00 0.00 0.00 0.00 61.98 62.97 3jwt s VAL 474 Cb -0.03 -3.87 -0.28 0.00 0.00 0.00 0.00 36.38 32.21 3jwt s VAL 474 CO -0.01 0.24 1.09 -0.50 0.00 0.00 0.00 175.10 175.92 3jwt h TRP 475 N 7.10 0.45 -3.69 5.22 4.06 -1.50 -3.43 115.95 124.16 3jwt h TRP 475 Ca -0.37 -0.33 -0.56 0.00 2.06 0.00 0.00 58.89 59.69 3jwt h TRP 475 Cb 1.17 -0.02 0.14 0.00 -1.00 0.00 0.00 29.16 29.45 3jwt h TRP 475 CO 0.66 1.28 0.40 0.09 -3.56 0.00 0.00 178.44 177.31 3jwt n ASN 476 N -3.50 1.97 0.12 -3.49 4.13 -1.26 -4.89 115.26 108.33 3jwt n ASN 476 Ca -0.09 0.96 0.00 0.00 1.68 0.00 0.00 54.58 57.13 3jwt n ASN 476 Cb 1.02 -1.48 -0.01 0.00 -1.54 0.00 0.00 39.78 37.77 3jwt n ASN 476 CO 0.00 0.00 0.00 0.77 0.28 0.00 0.00 177.26 178.31 3jwt h SER 477 N 1.31 0.00 -5.07 6.41 4.64 -1.91 -3.35 113.55 115.59 3jwt h SER 477 Ca -0.49 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 60.68 3jwt h SER 477 Cb 1.32 0.00 -0.18 0.00 -0.31 0.00 0.00 62.40 63.24 3jwt h SER 477 CO 0.56 0.61 -0.69 -1.10 -0.87 0.00 0.00 176.83 175.33 3jwt s GLN 478 N -2.91 0.50 0.34 4.77 -0.21 -1.26 -1.46 119.66 119.43 3jwt s GLN 478 Ca 0.03 -0.96 0.04 0.00 0.02 0.00 0.00 55.36 54.49 3jwt s GLN 478 Cb 0.08 0.12 0.60 0.00 1.00 0.00 0.00 33.01 34.81 3jwt s GLN 478 CO 0.76 -0.07 1.90 -0.07 -2.12 0.00 0.00 175.29 175.70 3jwt h LEU 479 N 3.82 0.56 -7.72 2.90 3.38 -1.41 -3.40 115.31 113.44 3jwt h LEU 479 Ca -0.33 -0.08 -0.58 0.00 0.09 0.00 0.00 57.88 56.97 3jwt h LEU 479 Cb 1.17 -0.15 -0.37 0.00 0.09 0.00 0.00 40.66 41.41 3jwt h LEU 479 CO 0.54 0.56 -0.81 -0.63 0.09 0.00 0.00 178.44 178.20 3jwt s ILE 480 N -5.16 1.36 0.13 1.22 1.01 -1.26 -4.87 121.20 113.63 3jwt s ILE 480 Ca -0.08 -0.74 -0.10 0.00 0.00 0.00 0.00 60.65 59.73 3jwt s ILE 480 Cb 0.16 -1.45 -0.00 0.00 0.01 0.00 0.00 42.46 41.18 3jwt s ILE 480 CO 0.77 0.21 0.26 -0.13 0.00 0.00 0.00 174.94 176.04 3jwt s ARG 481 N 1.53 1.02 0.01 2.79 0.52 -1.26 -4.88 118.95 118.68 3jwt s ARG 481 Ca 0.01 -1.03 -0.09 0.00 -0.52 0.00 0.00 55.73 54.10 3jwt s ARG 481 Cb -0.15 0.37 -0.05 0.00 0.52 0.00 0.00 34.95 35.64 3jwt s ARG 481 CO -0.08 -0.36 0.32 0.71 0.02 0.00 0.00 175.30 175.90 3jwt s TYR 482 N -3.91 3.61 0.73 -0.53 4.12 -1.26 -0.58 117.35 119.54 3jwt s TYR 482 Ca 0.10 0.71 -0.15 0.00 0.02 0.00 0.00 57.07 57.76 3jwt s TYR 482 Cb 0.04 -2.09 0.04 0.00 -1.52 0.00 0.00 41.96 38.43 3jwt s TYR 482 CO -0.06 0.61 1.18 0.00 0.02 0.00 0.00 175.55 177.30 3jwt s ALA 483 N -1.25 2.15 -0.05 3.71 0.00 0.32 -4.36 121.76 122.29 3jwt s ALA 483 Ca 0.27 0.78 0.02 0.00 0.00 0.00 0.00 51.96 53.02 3jwt s ALA 483 Cb -0.14 -3.43 0.01 0.00 0.00 0.00 0.00 23.12 19.56 3jwt s ALA 483 CO 0.14 -1.81 -0.09 0.20 0.00 0.00 0.00 175.76 174.21 3jwt s GLY 484 N -2.22 0.63 -0.05 0.00 0.00 -1.22 -0.51 107.32 103.95 3jwt s GLY 484 Ca 0.72 -0.28 0.03 0.00 0.00 0.00 0.00 44.72 45.19 3jwt s GLY 484 CO 0.45 0.18 -0.15 -0.19 0.00 0.00 0.00 173.10 173.39 3jwt s TYR 485 N 0.64 1.60 0.06 1.90 1.51 -0.29 -3.99 117.35 118.78 3jwt s TYR 485 Ca -0.11 -0.51 -0.31 0.00 -1.01 0.00 0.00 57.07 55.13 3jwt s TYR 485 Cb -0.14 -1.11 -0.06 0.00 -0.11 0.00 0.00 41.96 40.54 3jwt s TYR 485 CO 0.02 -0.21 1.19 0.15 -1.11 0.00 0.00 175.55 175.59 3jwt s LYS 486 N 0.28 4.44 0.11 -0.62 1.02 -1.26 -1.52 119.74 122.18 3jwt s LYS 486 Ca -0.08 1.76 0.03 0.00 0.02 0.00 0.00 55.97 57.70 3jwt s LYS 486 Cb -0.13 -3.35 -0.04 0.00 -0.52 0.00 0.00 37.83 33.79 3jwt s LYS 486 CO 0.03 -0.25 0.11 -0.65 -0.92 0.00 0.00 175.35 173.68 3jwt s GLN 487 N 1.02 2.95 0.41 1.68 -0.21 -0.50 -4.96 119.66 120.06 3jwt s GLN 487 Ca 0.58 -0.72 0.25 0.00 0.02 0.00 0.00 55.36 55.50 3jwt s GLN 487 Cb -0.29 -2.74 1.32 0.00 1.00 0.00 0.00 33.01 32.30 3jwt s GLN 487 CO 0.29 0.54 1.65 -1.35 -2.12 0.00 0.00 175.29 174.31 3jwt h PRO 488 N 2.98 0.16 -0.00 2.91 0.11 -1.96 0.46 132.00 136.66 3jwt h PRO 488 Ca -0.47 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3jwt h PRO 488 Cb 1.17 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.25 3jwt h PRO 488 CO 0.66 0.11 -0.15 -0.40 -0.21 0.00 0.00 178.00 178.01 3jwt n ASP 489 N -4.76 0.41 0.00 -2.05 5.75 -1.26 -4.94 116.55 109.71 3jwt n ASP 489 Ca 0.34 -0.36 0.00 0.00 -0.01 0.00 0.00 54.79 54.76 3jwt n ASP 489 Cb 1.26 -0.09 0.00 0.00 -1.03 0.00 0.00 41.12 41.26 3jwt n ASP 489 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3jwt n GLY 490 N 1.35 3.15 1.38 6.12 0.00 0.16 -5.08 105.19 112.27 3jwt n GLY 490 Ca 0.12 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.03 3jwt n GLY 490 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3jwt n SER 491 N 0.00 -0.31 -4.16 1.61 3.41 -1.26 -4.66 113.62 108.26 3jwt n SER 491 Ca 0.00 -1.07 -0.27 0.00 -0.26 0.00 0.00 58.87 57.27 3jwt n SER 491 Cb 0.00 -0.37 -0.16 0.00 -0.26 0.00 0.00 64.21 63.42 3jwt n SER 491 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 3jwt s THR 492 N -1.98 1.51 -0.19 6.66 2.01 -1.26 -1.40 115.64 120.99 3jwt s THR 492 Ca 0.27 -0.77 -0.07 0.00 0.31 0.00 0.00 61.69 61.43 3jwt s THR 492 Cb -0.01 -1.29 -0.04 0.00 0.01 0.00 0.00 72.50 71.17 3jwt s THR 492 CO 0.19 0.43 0.06 -0.22 -0.69 0.00 0.00 174.62 174.40 3jwt s LEU 493 N -0.06 3.79 0.00 4.42 2.96 -0.57 -4.97 118.68 124.25 3jwt s LEU 493 Ca -0.02 0.06 0.00 0.00 -0.22 0.00 0.00 54.13 53.95 3jwt s LEU 493 Cb -0.11 -1.96 0.00 0.00 0.50 0.00 0.00 46.19 44.62 3jwt s LEU 493 CO 0.02 0.16 0.00 0.61 -1.32 0.00 0.00 176.35 175.82 3jwt n GLY 494 N 3.62 0.47 3.49 7.98 0.00 -1.26 -1.14 105.19 118.35 3jwt n GLY 494 Ca -0.16 -1.19 -0.43 0.00 0.00 0.00 0.00 46.02 44.24 3jwt n GLY 494 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3jwt s ASP 495 N -4.00 6.26 0.60 1.61 -1.08 0.33 -4.80 116.67 115.60 3jwt s ASP 495 Ca 0.00 -0.56 0.37 0.00 -0.52 0.00 0.00 52.55 51.84 3jwt s ASP 495 Cb 0.00 -2.28 1.90 0.00 -1.46 0.00 0.00 42.92 41.08 3jwt s ASP 495 CO 0.00 -0.74 2.20 -0.65 0.52 0.00 0.00 175.17 176.50 3jwt h PRO 496 N 8.86 0.00 0.00 4.34 0.11 -1.79 -1.72 132.00 141.79 3jwt h PRO 496 Ca -0.26 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.83 3jwt h PRO 496 Cb 1.10 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.21 3jwt h PRO 496 CO 0.88 0.03 -0.08 0.00 -0.21 0.00 0.00 178.00 178.62 3jwt h ALA 497 N 1.97 1.24 -0.30 -0.75 0.00 -1.92 -3.12 119.26 116.38 3jwt h ALA 497 Ca -0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 3jwt h ALA 497 Cb 0.19 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.97 3jwt h ALA 497 CO 0.00 0.10 0.00 0.09 0.00 0.00 0.00 179.25 179.44 3jwt n ASN 498 N -3.53 3.72 0.03 0.00 3.02 -0.65 -4.65 115.26 113.20 3jwt n ASN 498 Ca -0.02 -2.75 -0.10 0.00 -0.03 0.00 0.00 54.58 51.68 3jwt n ASN 498 Cb 0.21 -0.47 -0.04 0.00 -0.61 0.00 0.00 39.78 38.87 3jwt n ASN 498 CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 3jwt h VAL 499 N 1.96 0.56 -0.38 2.41 2.07 -1.63 0.56 116.25 121.81 3jwt h VAL 499 Ca 0.00 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.55 3jwt h VAL 499 Cb 1.28 0.56 -0.03 0.00 -1.52 0.00 0.00 31.29 31.58 3jwt h VAL 499 CO 0.18 0.00 0.18 -0.61 0.02 0.00 0.00 177.57 177.34 3jwt h GLN 500 N -0.26 0.37 -0.56 1.57 4.15 -1.86 -1.51 115.11 117.00 3jwt h GLN 500 Ca 0.07 -0.02 -0.05 0.00 0.77 0.00 0.00 58.65 59.42 3jwt h GLN 500 Cb 0.36 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 27.95 3jwt h GLN 500 CO -0.21 0.24 0.14 0.35 -1.93 0.00 0.00 178.83 177.42 3jwt h PHE 501 N 0.38 0.95 -0.85 3.99 3.57 -1.84 -2.64 116.94 120.49 3jwt h PHE 501 Ca 0.16 -0.11 0.03 0.00 3.53 0.00 0.00 57.97 61.58 3jwt h PHE 501 Cb 0.07 -0.27 -0.05 0.00 2.79 0.00 0.00 35.95 38.50 3jwt h PHE 501 CO -0.10 0.81 0.56 1.15 -2.23 0.00 0.00 178.31 178.50 3jwt h THR 502 N 0.80 1.16 -0.33 4.41 2.02 -0.56 -1.23 112.91 119.18 3jwt h THR 502 Ca 0.18 -0.37 -0.11 0.00 0.77 0.00 0.00 66.41 66.87 3jwt h THR 502 Cb 0.34 -0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.72 3jwt h THR 502 CO 0.00 0.20 -0.25 -0.33 0.37 0.00 0.00 175.52 175.51 3jwt h GLU 503 N 1.08 0.66 -0.60 6.66 5.08 -1.04 -2.46 114.58 123.97 3jwt h GLU 503 Ca 0.33 -0.27 -0.07 0.00 -1.00 0.00 0.00 59.36 58.35 3jwt h GLU 503 Cb -0.01 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.19 3jwt h GLU 503 CO -0.09 0.85 0.09 0.82 -1.00 0.00 0.00 179.01 179.68 3jwt h ILE 504 N 0.58 1.26 -0.16 3.13 2.04 -1.07 0.60 117.51 123.90 3jwt h ILE 504 Ca 0.08 -1.01 0.03 0.00 1.00 0.00 0.00 64.86 64.96 3jwt h ILE 504 Cb 0.73 0.75 -0.03 0.00 -0.74 0.00 0.00 36.82 37.53 3jwt h ILE 504 CO 0.06 0.37 -0.06 0.00 0.00 0.00 0.00 178.15 178.52 3jwt h ILE 506 N -0.03 1.26 -0.80 0.00 2.04 -1.19 0.70 117.51 119.48 3jwt h ILE 506 Ca 0.08 -0.57 0.08 0.00 1.00 0.00 0.00 64.86 65.45 3jwt h ILE 506 Cb 0.15 -0.03 -0.07 0.00 -0.74 0.00 0.00 36.82 36.13 3jwt h ILE 506 CO -0.18 0.27 0.46 -0.61 0.00 0.00 0.00 178.15 178.10 3jwt h GLN 507 N 1.28 0.79 -0.07 2.37 4.15 -0.40 0.66 115.11 123.89 3jwt h GLN 507 Ca 0.33 -0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.70 3jwt h GLN 507 Cb -0.04 -0.18 0.00 0.00 0.21 0.00 0.00 27.48 27.47 3jwt h GLN 507 CO -0.06 0.52 0.00 1.04 -1.93 0.00 0.00 178.83 178.40 3jwt n GLN 508 N -4.72 1.47 0.00 1.69 1.13 -0.01 -4.92 117.38 112.01 3jwt n GLN 508 Ca 0.12 -0.70 0.00 0.00 -1.94 0.00 0.00 57.00 54.48 3jwt n GLN 508 Cb 0.23 -1.42 0.00 0.00 0.11 0.00 0.00 30.24 29.16 3jwt n GLN 508 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3jwt n GLY 509 N 1.06 1.32 3.70 1.08 0.00 0.23 -4.92 105.19 107.67 3jwt n GLY 509 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 3jwt n GLY 509 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 3jwt s TRP 510 N -2.00 3.10 -0.66 1.61 -0.00 0.07 -4.95 118.94 116.11 3jwt s TRP 510 Ca 0.00 0.95 -0.25 0.00 -0.00 0.00 0.00 56.10 56.80 3jwt s TRP 510 Cb 0.00 -3.63 0.05 0.00 -0.00 0.00 0.00 33.47 29.89 3jwt s TRP 510 CO 0.00 -2.23 1.10 0.15 -0.00 0.00 0.00 176.95 175.98 3jwt s LYS 511 N 1.70 3.22 0.04 5.86 1.02 -1.26 -4.37 119.74 125.95 3jwt s LYS 511 Ca 0.63 -0.39 -0.30 0.00 0.02 0.00 0.00 55.97 55.93 3jwt s LYS 511 Cb -0.33 -4.16 -0.05 0.00 -0.52 0.00 0.00 37.83 32.77 3jwt s LYS 511 CO 0.28 -1.87 1.15 0.00 -0.92 0.00 0.00 175.35 173.99 3jwt s ALA 512 N 4.77 3.34 0.10 5.17 0.00 -1.26 -4.93 121.76 128.95 3jwt s ALA 512 Ca 0.31 0.77 0.34 0.00 0.00 0.00 0.00 51.96 53.37 3jwt s ALA 512 Cb -0.12 -3.42 1.41 0.00 0.00 0.00 0.00 23.12 20.99 3jwt s ALA 512 CO 0.15 -0.40 1.99 -1.35 0.00 0.00 0.00 175.76 176.15 3jwt h PRO 513 N 6.83 0.00 -5.18 0.00 0.11 -1.99 -3.47 132.00 128.31 3jwt h PRO 513 Ca -0.41 0.00 -0.34 0.00 0.11 0.00 0.00 66.00 65.36 3jwt h PRO 513 Cb 1.21 0.00 0.12 0.00 0.11 0.00 0.00 31.00 32.45 3jwt h PRO 513 CO 0.80 0.00 -0.59 0.54 -0.21 0.00 0.00 178.00 178.54 3jwt n ARG 514 N -3.02 -6.78 -1.28 1.05 1.74 -1.26 -5.03 116.66 102.08 3jwt n ARG 514 Ca 0.00 0.72 0.00 0.00 -0.77 0.00 0.00 57.85 57.80 3jwt n ARG 514 Cb 0.28 -5.42 0.00 0.00 -1.02 0.00 0.00 32.46 26.30 3jwt n ARG 514 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3jwt n GLY 515 N -1.73 3.31 0.14 -0.13 0.00 -1.26 -5.08 105.19 100.42 3jwt n GLY 515 Ca -0.02 -2.15 -0.22 0.00 0.00 0.00 0.00 46.02 43.63 3jwt n GLY 515 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3jwt h ARG 516 N 0.00 0.31 -2.23 1.61 2.43 -1.92 -3.39 114.38 111.20 3jwt h ARG 516 Ca 0.00 -0.53 -0.62 0.00 -0.81 0.00 0.00 59.98 58.03 3jwt h ARG 516 Cb 0.00 0.20 -0.40 0.00 -0.42 0.00 0.00 29.97 29.34 3jwt h ARG 516 CO 0.00 1.25 -0.44 1.19 -1.51 0.00 0.00 179.97 180.46 3jwt n PHE 517 N -3.67 3.86 -2.96 2.20 3.01 -1.26 -4.18 117.46 114.46 3jwt n PHE 517 Ca -0.27 -3.76 -0.43 0.00 1.01 0.00 0.00 57.45 54.00 3jwt n PHE 517 Cb 1.01 -0.55 -0.05 0.00 -0.01 0.00 0.00 39.48 39.88 3jwt n PHE 517 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 3jwt s ASP 518 N -3.22 6.42 0.07 4.37 1.01 -1.26 -4.94 116.67 119.13 3jwt s ASP 518 Ca 0.48 -0.08 -0.31 0.00 0.71 0.00 0.00 52.55 53.35 3jwt s ASP 518 Cb 0.28 -2.39 -0.10 0.00 1.01 0.00 0.00 42.92 41.72 3jwt s ASP 518 CO -0.15 -0.91 1.91 0.52 0.21 0.00 0.00 175.17 176.75 3jwt n VAL 519 N 6.14 0.57 -1.95 -1.27 0.31 -1.26 -0.52 118.33 120.35 3jwt n VAL 519 Ca 0.02 -0.10 -0.34 0.00 -0.01 0.00 0.00 64.34 63.91 3jwt n VAL 519 Cb 0.48 -2.21 0.03 0.00 -0.91 0.00 0.00 33.84 31.23 3jwt n VAL 519 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 3jwt s LEU 520 N 3.62 3.56 0.85 7.52 1.43 0.25 -4.88 118.68 131.03 3jwt s LEU 520 Ca 0.86 2.16 -0.12 0.00 -1.03 0.00 0.00 54.13 56.00 3jwt s LEU 520 Cb -0.47 -4.57 0.10 0.00 0.03 0.00 0.00 46.19 41.28 3jwt s LEU 520 CO 0.40 -1.53 1.14 -2.16 0.23 0.00 0.00 176.35 174.43 3jwt s PRO 521 N -3.66 1.68 0.10 1.29 0.04 -1.26 -4.76 135.00 128.42 3jwt s PRO 521 Ca 0.71 0.31 -0.14 0.00 0.04 0.00 0.00 61.00 61.93 3jwt s PRO 521 Cb -0.24 -1.90 -0.06 0.00 0.04 0.00 0.00 34.50 32.34 3jwt s PRO 521 CO 0.35 -1.83 0.50 -0.51 0.04 0.00 0.00 177.00 175.54 3jwt s LEU 522 N -5.81 4.38 -0.28 -3.56 1.43 0.56 -4.90 118.68 110.50 3jwt s LEU 522 Ca 0.62 1.01 0.03 0.00 -1.03 0.00 0.00 54.13 54.76 3jwt s LEU 522 Cb -0.13 -3.06 0.07 0.00 0.03 0.00 0.00 46.19 43.09 3jwt s LEU 522 CO 0.52 0.17 -0.07 -0.76 0.23 0.00 0.00 176.35 176.44 3jwt s LEU 523 N -1.73 3.76 -0.16 1.79 1.43 -1.26 -2.00 118.68 120.52 3jwt s LEU 523 Ca 0.34 -1.55 -0.02 0.00 -1.03 0.00 0.00 54.13 51.87 3jwt s LEU 523 Cb -0.15 -1.58 -0.02 0.00 0.03 0.00 0.00 46.19 44.47 3jwt s LEU 523 CO 0.18 -0.24 -0.09 -0.76 0.23 0.00 0.00 176.35 175.67 3jwt s LEU 524 N 1.07 2.88 -0.31 1.79 1.43 -0.83 -1.23 118.68 123.49 3jwt s LEU 524 Ca -0.05 -0.29 -0.07 0.00 -1.03 0.00 0.00 54.13 52.68 3jwt s LEU 524 Cb -0.20 -1.68 0.01 0.00 0.03 0.00 0.00 46.19 44.36 3jwt s LEU 524 CO -0.05 0.12 0.11 -1.58 0.23 0.00 0.00 176.35 175.18 3jwt s GLN 525 N 0.61 3.01 -0.17 1.70 0.74 -0.13 -1.66 119.66 123.76 3jwt s GLN 525 Ca -0.05 -0.92 -0.05 0.00 0.05 0.00 0.00 55.36 54.39 3jwt s GLN 525 Cb -0.15 -3.45 -0.03 0.00 1.10 0.00 0.00 33.01 30.48 3jwt s GLN 525 CO 0.03 -0.50 -0.00 0.00 -0.55 0.00 0.00 175.29 174.26 3jwt s ALA 526 N 1.50 3.12 -1.44 1.58 0.00 -1.26 -0.87 121.76 124.39 3jwt s ALA 526 Ca 0.02 -0.82 -0.10 0.00 0.00 0.00 0.00 51.96 51.06 3jwt s ALA 526 Cb -0.18 -1.69 0.07 0.00 0.00 0.00 0.00 23.12 21.32 3jwt s ALA 526 CO 0.03 0.16 0.71 -1.71 0.00 0.00 0.00 175.76 174.95 3jwt n ASN 527 N 3.61 -4.64 0.00 0.00 4.05 -1.23 -0.75 115.26 116.30 3jwt n ASN 527 Ca -0.17 -0.52 0.00 0.00 0.45 0.00 0.00 54.58 54.34 3jwt n ASN 527 Cb 0.52 -3.76 0.00 0.00 1.23 0.00 0.00 39.78 37.77 3jwt n ASN 527 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 3jwt n GLY 528 N -1.45 0.80 3.92 8.20 0.00 0.11 -4.56 105.19 112.22 3jwt n GLY 528 Ca -0.01 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.73 3jwt n GLY 528 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3jwt s ASN 529 N -2.63 4.56 0.41 1.61 0.01 0.07 -4.87 114.94 114.10 3jwt s ASN 529 Ca 0.00 0.61 -0.26 0.00 -0.71 0.00 0.00 52.86 52.49 3jwt s ASN 529 Cb 0.00 -1.14 -0.09 0.00 0.41 0.00 0.00 41.25 40.43 3jwt s ASN 529 CO 0.00 -1.82 1.41 -1.81 -1.51 0.00 0.00 177.10 173.37 3jwt s ASP 530 N -4.57 6.16 0.69 -1.22 -0.00 -1.26 -4.41 116.67 112.05 3jwt s ASP 530 Ca 0.62 2.89 -0.11 0.00 -0.00 0.00 0.00 52.55 55.94 3jwt s ASP 530 Cb -0.10 -2.65 0.01 0.00 -0.00 0.00 0.00 42.92 40.17 3jwt s ASP 530 CO 0.47 -0.98 1.06 -2.16 -0.00 0.00 0.00 175.17 173.57 3jwt s PRO 531 N -2.26 2.90 0.05 8.23 0.04 -1.26 -4.72 135.00 137.97 3jwt s PRO 531 Ca 0.57 1.02 0.06 0.00 0.04 0.00 0.00 61.00 62.69 3jwt s PRO 531 Cb -0.43 -1.98 -0.02 0.00 0.04 0.00 0.00 34.50 32.10 3jwt s PRO 531 CO 0.56 -1.14 -0.16 -1.21 0.04 0.00 0.00 177.00 175.10 3jwt s GLU 532 N -4.88 1.02 0.31 4.56 2.02 -0.66 -4.85 118.70 116.22 3jwt s GLU 532 Ca 0.59 -0.85 -0.20 0.00 0.02 0.00 0.00 54.97 54.53 3jwt s GLU 532 Cb -0.15 -1.08 -0.09 0.00 0.10 0.00 0.00 34.13 32.91 3jwt s GLU 532 CO 0.52 0.26 0.81 -0.51 0.02 0.00 0.00 175.26 176.37 3jwt s LEU 533 N -1.29 4.19 -0.19 1.80 1.43 -1.26 -1.96 118.68 121.40 3jwt s LEU 533 Ca 0.03 1.52 -0.11 0.00 -1.03 0.00 0.00 54.13 54.53 3jwt s LEU 533 Cb -0.08 -3.99 0.06 0.00 0.03 0.00 0.00 46.19 42.21 3jwt s LEU 533 CO 0.02 -0.13 0.46 -0.36 0.23 0.00 0.00 176.35 176.57 3jwt s PHE 534 N -1.79 -0.69 -0.17 0.29 0.40 -0.85 -4.97 117.98 110.21 3jwt s PHE 534 Ca 0.51 1.44 -0.19 0.00 -0.60 0.00 0.00 56.93 58.09 3jwt s PHE 534 Cb -0.14 0.33 -0.03 0.00 0.51 0.00 0.00 43.02 43.69 3jwt s PHE 534 CO 0.19 -0.37 0.54 -1.14 0.70 0.00 0.00 175.22 175.13 3jwt s GLN 535 N 1.40 4.25 0.22 0.44 2.00 -1.26 -0.32 119.66 126.37 3jwt s GLN 535 Ca -0.09 0.48 -0.31 0.00 -2.00 0.00 0.00 55.36 53.44 3jwt s GLN 535 Cb -0.08 -3.53 -0.10 0.00 0.80 0.00 0.00 33.01 30.11 3jwt s GLN 535 CO -0.14 -0.07 1.51 0.42 -0.50 0.00 0.00 175.29 176.52 3jwt s ILE 536 N 1.38 2.58 -0.22 -2.34 1.01 -1.26 -4.90 121.20 117.44 3jwt s ILE 536 Ca 0.26 0.45 -0.38 0.00 0.00 0.00 0.00 60.65 60.98 3jwt s ILE 536 Cb -0.16 -3.29 -0.14 0.00 0.01 0.00 0.00 42.46 38.88 3jwt s ILE 536 CO 0.10 0.06 1.78 -2.65 0.00 0.00 0.00 174.94 174.23 3jwt n PRO 537 N 3.05 1.46 -0.31 2.79 -0.02 -1.26 -4.81 135.00 135.91 3jwt n PRO 537 Ca 0.10 0.54 0.17 0.00 -2.02 0.00 0.00 63.50 62.29 3jwt n PRO 537 Cb 0.39 -2.27 0.42 0.00 -0.02 0.00 0.00 33.50 32.03 3jwt n PRO 537 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3jwt h PRO 538 N 7.79 0.55 0.00 0.52 0.11 -1.94 0.57 132.00 139.61 3jwt h PRO 538 Ca -0.47 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3jwt h PRO 538 Cb 1.30 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3jwt h PRO 538 CO 0.96 0.37 0.00 1.05 -0.21 0.00 0.00 178.00 180.16 3jwt h GLU 539 N 0.57 0.00 0.00 1.05 9.09 -2.03 -1.35 114.58 121.91 3jwt h GLU 539 Ca 0.54 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.95 3jwt h GLU 539 Cb 1.10 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.20 3jwt h GLU 539 CO -0.29 0.00 -0.96 1.28 0.05 0.00 0.00 179.01 179.10 3jwt n LEU 540 N -2.33 0.64 -4.40 3.06 4.77 0.20 -4.76 117.00 114.18 3jwt n LEU 540 Ca -0.01 0.09 -0.45 0.00 -0.03 0.00 0.00 56.01 55.62 3jwt n LEU 540 Cb 0.08 -0.11 -0.04 0.00 -2.33 0.00 0.00 43.42 41.03 3jwt n LEU 540 CO 0.13 -0.01 0.60 -0.69 -1.33 0.00 0.00 177.39 176.09 3jwt s VAL 541 N -3.22 4.82 -0.01 4.08 1.01 -0.51 -4.80 120.40 121.76 3jwt s VAL 541 Ca 0.03 -1.23 -0.30 0.00 0.00 0.00 0.00 61.98 60.49 3jwt s VAL 541 Cb 0.13 -4.59 -0.04 0.00 0.00 0.00 0.00 36.38 31.88 3jwt s VAL 541 CO 0.78 -1.26 1.24 -0.22 0.00 0.00 0.00 175.10 175.64 3jwt s LEU 542 N 2.58 4.31 0.16 3.92 2.96 -1.26 -4.99 118.68 126.35 3jwt s LEU 542 Ca 0.19 1.92 0.10 0.00 -0.22 0.00 0.00 54.13 56.12 3jwt s LEU 542 Cb -0.17 -3.56 -0.04 0.00 0.50 0.00 0.00 46.19 42.92 3jwt s LEU 542 CO 0.01 -0.58 -0.22 -1.61 -1.32 0.00 0.00 176.35 172.64 3jwt s GLU 543 N 1.93 1.34 -0.23 1.98 2.02 -1.26 -0.95 118.70 123.52 3jwt s GLU 543 Ca 0.58 -1.39 0.02 0.00 0.02 0.00 0.00 54.97 54.20 3jwt s GLU 543 Cb -0.27 -1.58 0.05 0.00 0.10 0.00 0.00 34.13 32.43 3jwt s GLU 543 CO 0.25 0.34 -0.13 0.08 0.02 0.00 0.00 175.26 175.82 3jwt s VAL 544 N -1.64 2.07 0.26 2.63 1.01 0.81 -4.91 120.40 120.62 3jwt s VAL 544 Ca 0.15 -1.40 -0.30 0.00 0.00 0.00 0.00 61.98 60.44 3jwt s VAL 544 Cb -0.08 -2.11 -0.10 0.00 0.00 0.00 0.00 36.38 34.09 3jwt s VAL 544 CO 0.07 0.12 1.49 -2.84 0.00 0.00 0.00 175.10 173.94 3jwt s PRO 545 N 1.19 4.22 -0.37 2.72 0.02 -1.26 -2.07 135.00 139.44 3jwt s PRO 545 Ca -0.05 2.38 -0.17 0.00 0.02 0.00 0.00 61.00 63.19 3jwt s PRO 545 Cb -0.18 -3.09 0.00 0.00 0.02 0.00 0.00 34.50 31.26 3jwt s PRO 545 CO -0.07 -0.49 0.43 0.42 -0.33 0.00 0.00 177.00 176.96 3jwt s ILE 546 N 0.05 5.09 0.27 2.83 -1.09 0.09 -4.82 121.20 123.63 3jwt s ILE 546 Ca 0.61 -0.02 0.08 0.00 -2.23 0.00 0.00 60.65 59.09 3jwt s ILE 546 Cb -0.44 -3.94 -0.05 0.00 -1.58 0.00 0.00 42.46 36.45 3jwt s ILE 546 CO 0.44 -0.25 -0.11 0.00 -1.23 0.00 0.00 174.94 173.79 3jwt s ARG 547 N 2.17 1.54 -0.09 2.79 3.03 -1.26 -4.11 118.95 123.01 3jwt s ARG 547 Ca 0.14 -1.75 0.00 0.00 2.03 0.00 0.00 55.73 56.15 3jwt s ARG 547 Cb -0.16 -1.29 -0.03 0.00 -1.03 0.00 0.00 34.95 32.44 3jwt s ARG 547 CO 0.13 0.13 -0.09 -1.58 -1.13 0.00 0.00 175.30 172.76 3jwt s HIS 548 N -2.89 2.89 0.54 5.89 2.46 -1.26 -4.34 115.29 118.59 3jwt s HIS 548 Ca 0.28 -0.18 0.40 0.00 0.47 0.00 0.00 55.06 56.03 3jwt s HIS 548 Cb 0.01 -1.77 2.12 0.00 -0.13 0.00 0.00 32.58 32.82 3jwt s HIS 548 CO 0.11 0.14 2.27 -1.00 -2.47 0.00 0.00 174.74 173.80 3jwt h PRO 549 N 5.80 0.00 0.00 2.88 0.13 -1.92 -3.26 132.00 135.63 3jwt h PRO 549 Ca -0.41 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.66 3jwt h PRO 549 Cb 1.18 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 3jwt h PRO 549 CO 0.55 0.01 -1.25 1.63 -0.23 0.00 0.00 178.00 178.71 3jwt n LYS 550 N -3.19 0.93 -2.86 0.86 5.02 -1.26 -4.97 118.16 112.69 3jwt n LYS 550 Ca -0.02 0.02 -0.43 0.00 -2.02 0.00 0.00 58.31 55.86 3jwt n LYS 550 Cb 0.13 -1.09 -0.04 0.00 -0.02 0.00 0.00 35.03 34.01 3jwt n LYS 550 CO 0.00 0.00 0.00 -0.06 -0.52 0.00 0.00 177.40 176.82 3jwt s PHE 551 N -2.09 2.69 0.34 2.13 2.99 -1.23 -4.90 117.98 117.92 3jwt s PHE 551 Ca -0.05 -0.47 0.13 0.00 0.00 0.00 0.00 56.93 56.54 3jwt s PHE 551 Cb 0.01 -4.24 0.97 0.00 0.00 0.00 0.00 43.02 39.76 3jwt s PHE 551 CO 0.11 -1.60 1.73 -0.44 -0.00 0.00 0.00 175.22 175.02 3jwt h ASP 552 N 9.52 0.60 1.15 1.36 5.19 -1.93 -1.83 116.42 130.48 3jwt h ASP 552 Ca -0.28 0.13 0.00 0.00 -0.62 0.00 0.00 57.03 56.26 3jwt h ASP 552 Cb 1.07 0.04 0.00 0.00 0.18 0.00 0.00 39.33 40.63 3jwt h ASP 552 CO 1.16 0.06 0.00 4.11 -3.12 0.00 0.00 179.24 181.46 3jwt h TRP 553 N 0.50 0.00 -0.57 4.55 5.08 -1.95 -3.35 115.95 120.21 3jwt h TRP 553 Ca 0.65 0.00 0.07 0.00 1.08 0.00 0.00 58.89 60.70 3jwt h TRP 553 Cb 1.38 0.00 -0.06 0.00 -3.00 0.00 0.00 29.16 27.48 3jwt h TRP 553 CO -0.01 0.00 0.24 0.35 -1.28 0.00 0.00 178.44 177.74 3jwt h PHE 554 N 0.00 0.42 -0.95 0.12 3.57 -1.70 -1.76 116.94 116.64 3jwt h PHE 554 Ca 0.00 0.03 0.24 0.00 3.53 0.00 0.00 57.97 61.76 3jwt h PHE 554 Cb 0.57 -0.10 -0.07 0.00 2.79 0.00 0.00 35.95 39.14 3jwt h PHE 554 CO 0.00 0.15 0.64 1.57 -2.23 0.00 0.00 178.31 178.43 3jwt h LYS 555 N 0.44 0.31 0.00 1.11 2.10 -1.71 -2.03 116.57 116.78 3jwt h LYS 555 Ca 0.27 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 58.90 3jwt h LYS 555 Cb 0.28 -0.07 0.00 0.00 -0.90 0.00 0.00 32.23 31.54 3jwt h LYS 555 CO -0.25 0.20 0.00 -0.25 -2.00 0.00 0.00 179.45 177.16 3jwt n ASP 556 N -4.48 0.27 0.09 7.07 9.92 -0.66 -2.05 116.55 126.70 3jwt n ASP 556 Ca 0.21 0.58 0.11 0.00 -0.53 0.00 0.00 54.79 55.15 3jwt n ASP 556 Cb 0.81 -0.63 0.44 0.00 -0.64 0.00 0.00 41.12 41.10 3jwt n ASP 556 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 3jwt n LEU 557 N -1.80 0.47 -1.75 0.64 4.77 -0.76 -4.93 117.00 113.63 3jwt n LEU 557 Ca 0.02 0.61 -0.10 0.00 -0.03 0.00 0.00 56.01 56.51 3jwt n LEU 557 Cb 0.16 -0.53 0.03 0.00 -2.33 0.00 0.00 43.42 40.75 3jwt n LEU 557 CO 0.14 -0.42 0.10 0.61 -1.33 0.00 0.00 177.39 176.48 3jwt n GLY 558 N 0.15 0.34 3.84 -0.72 0.00 -0.87 -5.03 105.19 102.91 3jwt n GLY 558 Ca 0.03 -0.30 -0.37 0.00 0.00 0.00 0.00 46.02 45.38 3jwt n GLY 558 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3jwt s LEU 559 N -3.55 4.29 0.12 0.99 1.43 -1.26 -5.05 118.68 115.65 3jwt s LEU 559 Ca 0.24 0.41 -0.03 0.00 -1.03 0.00 0.00 54.13 53.72 3jwt s LEU 559 Cb -0.10 -2.05 -0.03 0.00 0.03 0.00 0.00 46.19 44.03 3jwt s LEU 559 CO 0.29 0.38 0.08 -1.59 0.23 0.00 0.00 176.35 175.74 3jwt s LYS 560 N -0.85 0.89 0.11 1.70 -2.85 -1.26 -0.73 119.74 116.74 3jwt s LYS 560 Ca 0.14 -1.32 -0.04 0.00 -1.00 0.00 0.00 55.97 53.74 3jwt s LYS 560 Cb -0.12 0.26 -0.03 0.00 -2.06 0.00 0.00 37.83 35.89 3jwt s LYS 560 CO 0.03 -0.25 0.11 -0.46 0.10 0.00 0.00 175.35 174.88 3jwt s TRP 561 N -4.00 0.54 0.27 1.78 -0.11 -0.88 -4.94 118.94 111.60 3jwt s TRP 561 Ca 0.18 -0.97 -0.13 0.00 1.22 0.00 0.00 56.10 56.41 3jwt s TRP 561 Cb 0.07 -0.28 -0.08 0.00 -1.50 0.00 0.00 33.47 31.67 3jwt s TRP 561 CO -0.02 -0.53 0.65 1.52 -4.62 0.00 0.00 176.95 173.95 3jwt s TYR 562 N -3.96 3.41 -0.08 5.86 -0.85 -1.26 -0.13 117.35 120.33 3jwt s TYR 562 Ca 0.15 1.07 0.16 0.00 -0.52 0.00 0.00 57.07 57.92 3jwt s TYR 562 Cb 0.06 -2.41 0.20 0.00 0.38 0.00 0.00 41.96 40.19 3jwt s TYR 562 CO -0.04 0.19 1.51 0.78 -1.52 0.00 0.00 175.55 176.46 3jwt h GLY 563 N 2.46 0.00 -7.58 5.49 0.00 -1.40 -3.45 103.07 98.59 3jwt h GLY 563 Ca -0.47 0.00 -0.70 0.00 0.00 0.00 0.00 47.33 46.15 3jwt h GLY 563 CO 0.67 0.00 -0.55 -2.27 0.00 0.00 0.00 176.54 174.39 3jwt s LEU 564 N -6.58 4.70 -0.20 3.11 2.96 -1.26 -4.55 118.68 116.86 3jwt s LEU 564 Ca 0.03 -1.36 -0.26 0.00 -0.22 0.00 0.00 54.13 52.32 3jwt s LEU 564 Cb 0.08 -1.90 -0.01 0.00 0.50 0.00 0.00 46.19 44.86 3jwt s LEU 564 CO 0.73 -0.42 0.90 -2.16 -1.32 0.00 0.00 176.35 174.08 3jwt s PRO 565 N 1.38 4.27 -0.32 0.98 0.04 -1.26 -4.73 135.00 135.36 3jwt s PRO 565 Ca 0.01 1.12 -0.02 0.00 0.04 0.00 0.00 61.00 62.15 3jwt s PRO 565 Cb -0.21 -3.61 0.12 0.00 0.04 0.00 0.00 34.50 30.85 3jwt s PRO 565 CO 0.02 -0.45 0.20 0.00 0.04 0.00 0.00 177.00 176.80 3jwt s ALA 566 N 2.59 0.47 -0.05 8.56 0.00 -1.26 -3.04 121.76 129.02 3jwt s ALA 566 Ca 0.40 -1.21 -0.30 0.00 0.00 0.00 0.00 51.96 50.85 3jwt s ALA 566 Cb -0.16 -1.57 -0.03 0.00 0.00 0.00 0.00 23.12 21.36 3jwt s ALA 566 CO 0.10 -1.85 1.10 0.08 0.00 0.00 0.00 175.76 175.19 3jwt s VAL 567 N 1.75 4.50 0.00 0.00 1.01 0.67 -1.04 120.40 127.30 3jwt s VAL 567 Ca 0.13 1.80 0.00 0.00 0.00 0.00 0.00 61.98 63.90 3jwt s VAL 567 Cb -0.18 -4.15 0.00 0.00 0.00 0.00 0.00 36.38 32.05 3jwt s VAL 567 CO -0.21 0.04 0.38 -1.54 0.00 0.00 0.00 175.10 173.77 3jwt n SER 568 N 4.73 0.75 -0.86 3.32 3.41 -0.53 -1.36 113.62 123.07 3jwt n SER 568 Ca 0.09 -1.01 0.08 0.00 -0.26 0.00 0.00 58.87 57.77 3jwt n SER 568 Cb 0.48 0.00 0.20 0.00 -0.26 0.00 0.00 64.21 64.62 3jwt n SER 568 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3jwt n ASN 569 N -0.00 3.18 -4.93 4.04 2.04 -1.23 -4.41 115.26 113.94 3jwt n ASN 569 Ca 0.00 -1.96 -0.25 0.00 -0.44 0.00 0.00 54.58 51.93 3jwt n ASN 569 Cb 0.07 -0.29 0.01 0.00 -2.53 0.00 0.00 39.78 37.05 3jwt n ASN 569 CO 0.00 0.00 0.00 -0.04 -0.44 0.00 0.00 177.26 176.78 3jwt s MET 570 N -1.04 3.12 -0.19 -3.83 -1.94 -1.26 -3.75 119.30 110.42 3jwt s MET 570 Ca 0.31 -0.20 -0.06 0.00 -1.71 0.00 0.00 55.69 54.04 3jwt s MET 570 Cb 0.16 -2.44 -0.03 0.00 2.01 0.00 0.00 34.83 34.54 3jwt s MET 570 CO 0.22 -0.38 0.01 -1.17 -0.01 0.00 0.00 175.02 173.69 3jwt s LEU 571 N -4.72 3.43 -0.23 -0.03 0.20 0.90 -4.31 118.68 113.92 3jwt s LEU 571 Ca 0.50 -0.10 -0.16 0.00 0.69 0.00 0.00 54.13 55.05 3jwt s LEU 571 Cb -0.10 -1.86 -0.04 0.00 -0.43 0.00 0.00 46.19 43.76 3jwt s LEU 571 CO 0.41 0.12 0.42 -0.22 -0.29 0.00 0.00 176.35 176.79 3jwt s LEU 572 N 0.69 4.11 -0.27 -0.68 2.96 -0.50 -0.71 118.68 124.28 3jwt s LEU 572 Ca 0.01 0.48 -0.04 0.00 -0.22 0.00 0.00 54.13 54.35 3jwt s LEU 572 Cb -0.14 -2.53 0.01 0.00 0.50 0.00 0.00 46.19 44.03 3jwt s LEU 572 CO 0.02 -0.15 0.01 -0.70 -1.32 0.00 0.00 176.35 174.22 3jwt s GLU 573 N 1.68 3.03 -0.12 1.98 2.12 -0.22 -0.27 118.70 126.90 3jwt s GLU 573 Ca 0.19 -0.87 0.00 0.00 0.36 0.00 0.00 54.97 54.65 3jwt s GLU 573 Cb -0.15 -3.18 0.02 0.00 0.26 0.00 0.00 34.13 31.08 3jwt s GLU 573 CO 0.09 -0.39 -0.11 0.42 -0.54 0.00 0.00 175.26 174.72 3jwt s ILE 574 N 1.43 1.31 -1.57 -3.70 1.01 -0.62 -2.14 121.20 116.92 3jwt s ILE 574 Ca 0.02 -0.48 -0.12 0.00 0.00 0.00 0.00 60.65 60.07 3jwt s ILE 574 Cb -0.17 -1.26 0.10 0.00 0.01 0.00 0.00 42.46 41.14 3jwt s ILE 574 CO -0.01 0.41 0.75 0.61 0.00 0.00 0.00 174.94 176.70 3jwt n GLY 575 N 4.71 -0.40 3.18 6.18 0.00 -1.26 -0.66 105.19 116.94 3jwt n GLY 575 Ca -0.16 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3jwt n GLY 575 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3jwt n GLY 576 N -1.62 1.07 3.86 -0.02 0.00 -1.26 -3.41 105.19 103.80 3jwt n GLY 576 Ca -0.04 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.62 3jwt n GLY 576 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3jwt s LEU 577 N 0.00 4.40 -0.26 0.99 1.43 0.17 -5.03 118.68 120.37 3jwt s LEU 577 Ca 0.00 0.83 -0.01 0.00 -1.03 0.00 0.00 54.13 53.92 3jwt s LEU 577 Cb 0.00 -2.78 0.04 0.00 0.03 0.00 0.00 46.19 43.48 3jwt s LEU 577 CO 0.00 0.24 -0.05 -1.61 0.23 0.00 0.00 176.35 175.16 3jwt s GLU 578 N -1.55 2.67 -0.71 1.70 2.02 -1.26 -1.59 118.70 119.99 3jwt s GLU 578 Ca 0.28 -1.09 -0.14 0.00 0.02 0.00 0.00 54.97 54.04 3jwt s GLU 578 Cb -0.15 -3.02 0.18 0.00 0.10 0.00 0.00 34.13 31.25 3jwt s GLU 578 CO 0.15 -0.47 0.65 -0.06 0.02 0.00 0.00 175.26 175.55 3jwt s PHE 579 N 1.28 3.56 -0.86 1.61 0.40 0.63 -0.11 117.98 124.48 3jwt s PHE 579 Ca -0.02 -1.77 0.26 0.00 -0.60 0.00 0.00 56.93 54.80 3jwt s PHE 579 Cb -0.18 -3.78 1.00 0.00 0.51 0.00 0.00 43.02 40.57 3jwt s PHE 579 CO -0.04 -1.00 1.81 -1.13 0.70 0.00 0.00 175.22 175.56 3jwt n SER 580 N 4.44 0.34 -3.87 1.36 3.41 -1.26 -1.41 113.62 116.63 3jwt n SER 580 Ca 0.03 0.54 -0.29 0.00 -0.26 0.00 0.00 58.87 58.89 3jwt n SER 580 Cb 0.44 -0.63 -0.16 0.00 -0.26 0.00 0.00 64.21 63.60 3jwt n SER 580 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3jwt s ALA 581 N -3.06 1.65 -0.43 7.33 0.00 -1.20 -4.66 121.76 121.39 3jwt s ALA 581 Ca 0.11 -1.15 0.08 0.00 0.00 0.00 0.00 51.96 51.00 3jwt s ALA 581 Cb 0.15 -1.35 0.32 0.00 0.00 0.00 0.00 23.12 22.23 3jwt s ALA 581 CO 0.51 -1.19 0.93 0.00 0.00 0.00 0.00 175.76 176.01 3jwt s PRO 583 N -0.69 4.20 0.18 0.00 0.04 -1.18 -4.69 135.00 132.85 3jwt s PRO 583 Ca 0.30 2.44 0.04 0.00 0.04 0.00 0.00 61.00 63.83 3jwt s PRO 583 Cb 0.30 -3.03 -0.05 0.00 0.04 0.00 0.00 34.50 31.77 3jwt s PRO 583 CO -0.08 -0.45 -0.07 -0.59 0.04 0.00 0.00 177.00 175.85 3jwt s PHE 584 N -0.75 1.38 0.05 0.56 -0.12 -0.47 -1.72 117.98 116.92 3jwt s PHE 584 Ca 0.55 -0.80 -0.15 0.00 -0.05 0.00 0.00 56.93 56.47 3jwt s PHE 584 Cb -0.44 -0.73 0.03 0.00 -0.63 0.00 0.00 43.02 41.24 3jwt s PHE 584 CO 0.55 0.06 0.35 -1.54 -0.05 0.00 0.00 175.22 174.59 3jwt s SER 585 N -3.22 -0.19 0.00 1.98 1.04 -0.33 -0.24 113.70 112.75 3jwt s SER 585 Ca 0.21 -0.15 0.00 0.00 0.48 0.00 0.00 55.95 56.48 3jwt s SER 585 Cb 0.03 0.40 0.00 0.00 0.10 0.00 0.00 66.02 66.55 3jwt s SER 585 CO 0.03 -0.67 0.00 0.61 0.98 0.00 0.00 173.24 174.20 3jwt n GLY 586 N 0.43 3.38 3.30 7.32 0.00 -1.17 -2.12 105.19 116.33 3jwt n GLY 586 Ca -0.18 -0.45 -0.10 0.00 0.00 0.00 0.00 46.02 45.30 3jwt n GLY 586 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 3jwt s TRP 587 N 2.27 -0.03 0.37 1.61 -2.14 -1.26 -4.61 118.94 115.15 3jwt s TRP 587 Ca 0.00 -0.33 -0.25 0.00 2.66 0.00 0.00 56.10 58.18 3jwt s TRP 587 Cb 0.00 0.14 -0.09 0.00 -3.10 0.00 0.00 33.47 30.41 3jwt s TRP 587 CO 0.00 -0.67 1.01 0.71 -2.66 0.00 0.00 176.95 175.35 3jwt s TYR 588 N -3.84 3.43 -0.01 1.66 1.51 -1.26 -4.91 117.35 113.93 3jwt s TYR 588 Ca 0.05 1.69 -0.20 0.00 -1.01 0.00 0.00 57.07 57.61 3jwt s TYR 588 Cb 0.03 -3.06 -0.05 0.00 -0.11 0.00 0.00 41.96 38.77 3jwt s TYR 588 CO -0.10 -0.32 0.56 1.41 -1.11 0.00 0.00 175.55 175.99 3jwt s MET 589 N -2.31 4.27 0.38 -0.62 -2.45 -1.26 -1.13 119.30 116.18 3jwt s MET 589 Ca 0.55 0.68 0.11 0.00 -1.25 0.00 0.00 55.69 55.78 3jwt s MET 589 Cb -0.21 -3.33 0.91 0.00 1.25 0.00 0.00 34.83 33.45 3jwt s MET 589 CO 0.27 0.41 1.89 0.78 1.05 0.00 0.00 175.02 179.42 3jwt h GLY 590 N 5.54 0.99 1.99 2.11 0.00 -1.29 -2.18 103.07 110.23 3jwt h GLY 590 Ca -0.46 -0.25 -0.03 0.00 0.00 0.00 0.00 47.33 46.59 3jwt h GLY 590 CO 0.69 0.09 -0.16 -0.91 0.00 0.00 0.00 176.54 176.25 3jwt h THR 591 N 0.58 1.12 -0.88 4.70 1.35 -1.94 -0.55 112.91 117.29 3jwt h THR 591 Ca 0.41 -0.56 0.12 0.00 -0.55 0.00 0.00 66.41 65.83 3jwt h THR 591 Cb 0.75 1.29 -0.08 0.00 -1.73 0.00 0.00 68.15 68.38 3jwt h THR 591 CO -0.16 0.16 0.51 -0.33 -0.25 0.00 0.00 175.52 175.44 3jwt h GLU 592 N 0.01 0.77 0.00 4.72 5.08 -1.80 0.82 114.58 124.18 3jwt h GLU 592 Ca 0.00 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.31 3jwt h GLU 592 Cb 0.29 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.36 3jwt h GLU 592 CO 0.02 0.51 -0.10 0.82 -1.00 0.00 0.00 179.01 179.26 3jwt h ILE 593 N 0.79 0.50 -0.16 3.13 2.04 -1.64 -2.21 117.51 119.95 3jwt h ILE 593 Ca 0.45 -1.39 -0.17 0.00 1.00 0.00 0.00 64.86 64.75 3jwt h ILE 593 Cb 0.49 0.96 -0.01 0.00 -0.74 0.00 0.00 36.82 37.52 3jwt h ILE 593 CO -0.29 0.17 -0.59 1.23 0.00 0.00 0.00 178.15 178.67 3jwt h GLY 594 N -1.00 0.59 0.00 5.37 0.00 -1.10 -1.43 103.07 105.50 3jwt h GLY 594 Ca -0.01 -0.72 -0.08 0.00 0.00 0.00 0.00 47.33 46.52 3jwt h GLY 594 CO -0.01 0.64 -0.69 -2.08 0.00 0.00 0.00 176.54 174.40 3jwt h VAL 595 N 0.40 0.38 0.02 4.60 2.07 -1.05 -3.35 116.25 119.31 3jwt h VAL 595 Ca -0.00 -1.44 -0.00 0.00 0.82 0.00 0.00 66.70 66.07 3jwt h VAL 595 Cb 1.15 0.87 0.00 0.00 -1.52 0.00 0.00 31.29 31.79 3jwt h VAL 595 CO 0.11 0.13 -0.01 0.03 0.02 0.00 0.00 177.57 177.85 3jwt h ARG 596 N -1.00 -0.02 -0.28 1.57 2.47 -1.47 -2.21 114.38 113.44 3jwt h ARG 596 Ca -0.11 0.00 -0.17 0.00 -1.26 0.00 0.00 59.98 58.43 3jwt h ARG 596 Cb 0.75 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.07 3jwt h ARG 596 CO -0.07 0.63 -0.51 -0.44 0.56 0.00 0.00 179.97 180.14 3jwt h ASP 597 N -0.97 0.87 0.27 7.04 3.32 -1.25 -2.71 116.42 122.98 3jwt h ASP 597 Ca -0.00 -0.45 -0.34 0.00 0.02 0.00 0.00 57.03 56.26 3jwt h ASP 597 Cb 0.66 -0.25 -0.00 0.00 0.22 0.00 0.00 39.33 39.96 3jwt h ASP 597 CO 0.00 1.22 -1.73 1.88 -1.72 0.00 0.00 179.24 178.90 3jwt h TYR 598 N 0.61 0.57 0.00 4.55 0.99 -1.44 -2.34 116.97 119.92 3jwt h TYR 598 Ca 0.02 -0.42 -0.09 0.00 2.00 0.00 0.00 58.73 60.24 3jwt h TYR 598 Cb 1.10 -0.02 -0.02 0.00 1.00 0.00 0.00 36.73 38.79 3jwt h TYR 598 CO 0.06 1.57 -1.82 0.00 -0.00 0.00 0.00 178.16 177.97 3jwt n ASP 600 N -2.22 0.46 -0.29 0.00 9.92 -1.02 -4.49 116.55 118.91 3jwt n ASP 600 Ca -0.10 1.13 -0.05 0.00 -0.53 0.00 0.00 54.79 55.23 3jwt n ASP 600 Cb 0.61 -1.19 0.06 0.00 -0.64 0.00 0.00 41.12 39.96 3jwt n ASP 600 CO 0.00 0.00 0.00 0.78 0.13 0.00 0.00 177.20 178.11 3jwt h ASN 601 N 1.60 1.01 -0.05 -2.24 4.21 -1.93 -2.12 115.58 116.07 3jwt h ASN 601 Ca -0.37 -0.12 0.00 0.00 1.21 0.00 0.00 56.30 57.02 3jwt h ASN 601 Cb 1.37 -0.26 0.00 0.00 -1.12 0.00 0.00 38.32 38.31 3jwt h ASN 601 CO 0.58 0.85 0.00 -1.54 -1.29 0.00 0.00 177.43 176.03 3jwt n SER 602 N -4.39 0.50 0.00 5.81 3.41 -1.26 -4.65 113.62 113.04 3jwt n SER 602 Ca 0.07 -2.01 0.00 0.00 -0.26 0.00 0.00 58.87 56.67 3jwt n SER 602 Cb 0.12 -0.14 0.00 0.00 -0.26 0.00 0.00 64.21 63.93 3jwt n SER 602 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3jwt n ARG 603 N -0.27 0.74 0.20 4.33 5.12 -0.81 -4.14 116.66 121.83 3jwt n ARG 603 Ca 0.02 0.00 0.09 0.00 -1.93 0.00 0.00 57.85 56.03 3jwt n ARG 603 Cb 0.10 0.00 0.14 0.00 -1.16 0.00 0.00 32.46 31.55 3jwt n ARG 603 CO 0.00 0.00 0.00 1.88 -1.93 0.00 0.00 177.63 177.58 3jwt h TYR 604 N 0.00 0.00 -6.03 -1.55 -1.99 -1.55 -3.41 116.97 102.45 3jwt h TYR 604 Ca 0.00 0.00 -0.39 0.00 2.00 0.00 0.00 58.73 60.34 3jwt h TYR 604 Cb 0.00 0.00 0.09 0.00 2.00 0.00 0.00 36.73 38.82 3jwt h TYR 604 CO 0.00 0.16 -0.88 -1.71 -0.00 0.00 0.00 178.16 175.73 3jwt n ASN 605 N -3.14 -3.66 -1.23 3.88 4.05 0.67 -4.89 115.26 110.95 3jwt n ASN 605 Ca 0.03 -0.88 0.12 0.00 0.45 0.00 0.00 54.58 54.30 3jwt n ASN 605 Cb 0.58 -4.01 0.26 0.00 1.23 0.00 0.00 39.78 37.84 3jwt n ASN 605 CO 0.00 0.00 0.00 2.30 -3.05 0.00 0.00 177.26 176.51 3jwt n ILE 606 N -4.04 0.71 0.11 -1.44 -5.35 -0.47 -4.48 119.36 104.40 3jwt n ILE 606 Ca -0.18 -0.85 -0.13 0.00 -0.27 0.00 0.00 62.75 61.31 3jwt n ILE 606 Cb 0.64 0.79 -0.08 0.00 -1.74 0.00 0.00 39.64 39.25 3jwt n ILE 606 CO 0.00 0.00 0.00 -0.07 -1.76 0.00 0.00 176.55 174.72 3jwt h LEU 607 N 4.36 -0.18 -0.61 7.28 3.38 -1.87 -2.19 115.31 125.48 3jwt h LEU 607 Ca 0.00 -0.03 0.12 0.00 0.09 0.00 0.00 57.88 58.07 3jwt h LEU 607 Cb 0.98 0.05 -0.12 0.00 0.09 0.00 0.00 40.66 41.67 3jwt h LEU 607 CO 0.00 -0.10 -0.15 -0.33 0.09 0.00 0.00 178.44 177.95 3jwt h GLU 608 N -0.26 0.00 -0.47 1.13 5.08 -1.99 -1.30 114.58 116.78 3jwt h GLU 608 Ca -0.02 -0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.21 3jwt h GLU 608 Cb 0.20 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 3jwt h GLU 608 CO 0.04 0.00 -0.19 0.93 -1.00 0.00 0.00 179.01 178.79 3jwt h GLU 609 N 0.00 0.94 -0.42 2.33 3.07 -1.80 -2.75 114.58 115.96 3jwt h GLU 609 Ca 0.29 -0.38 -0.10 0.00 -0.50 0.00 0.00 59.36 58.67 3jwt h GLU 609 Cb 0.45 -0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 28.30 3jwt h GLU 609 CO -0.63 1.05 -0.13 0.28 -1.40 0.00 0.00 179.01 178.18 3jwt h VAL 610 N 0.82 1.28 -0.57 3.13 2.07 -0.89 -2.70 116.25 119.39 3jwt h VAL 610 Ca 0.11 -1.24 0.02 0.00 0.82 0.00 0.00 66.70 66.41 3jwt h VAL 610 Cb 0.75 1.21 -0.03 0.00 -1.52 0.00 0.00 31.29 31.70 3jwt h VAL 610 CO 0.06 0.42 0.38 0.00 0.02 0.00 0.00 177.57 178.45 3jwt h ALA 611 N 0.84 1.64 0.20 1.67 0.00 -1.22 -2.01 119.26 120.39 3jwt h ALA 611 Ca 0.10 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 3jwt h ALA 611 Cb 0.67 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.25 3jwt h ALA 611 CO 0.05 0.31 -0.10 0.87 0.00 0.00 0.00 179.25 180.39 3jwt h LYS 612 N 0.72 -0.26 -0.66 0.00 1.57 -1.32 -2.82 116.57 113.80 3jwt h LYS 612 Ca 0.22 0.02 0.15 0.00 -1.87 0.00 0.00 60.65 59.16 3jwt h LYS 612 Cb -0.01 0.06 -0.04 0.00 0.08 0.00 0.00 32.23 32.32 3jwt h LYS 612 CO -0.05 -0.01 0.45 0.87 -0.57 0.00 0.00 179.45 180.14 3jwt h LYS 613 N -0.49 0.23 -0.03 3.15 1.79 -1.24 0.30 116.57 120.29 3jwt h LYS 613 Ca -0.03 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.43 3jwt h LYS 613 Cb 0.37 -0.05 0.00 0.00 -1.58 0.00 0.00 32.23 30.97 3jwt h LYS 613 CO 0.04 0.15 0.00 -1.33 -1.08 0.00 0.00 179.45 177.24 3jwt n MET 614 N -4.43 1.25 -4.41 3.15 2.81 -0.78 -4.94 117.12 109.77 3jwt n MET 614 Ca 0.12 -0.36 -0.36 0.00 -1.81 0.00 0.00 57.70 55.29 3jwt n MET 614 Cb 0.56 -1.41 -0.09 0.00 -0.71 0.00 0.00 33.22 31.56 3jwt n MET 614 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 3jwt n ASP 615 N -0.50 -0.32 -4.89 7.83 2.03 0.09 -4.96 116.55 115.84 3jwt n ASP 615 Ca 0.19 -1.26 -0.30 0.00 0.52 0.00 0.00 54.79 53.94 3jwt n ASP 615 Cb 0.18 -1.58 0.03 0.00 -0.72 0.00 0.00 41.12 39.03 3jwt n ASP 615 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3jwt s LEU 616 N -7.29 3.05 -0.67 -2.67 1.43 -1.11 -4.99 118.68 106.44 3jwt s LEU 616 Ca 0.38 1.13 -0.27 0.00 -1.03 0.00 0.00 54.13 54.34 3jwt s LEU 616 Cb -0.22 -4.00 0.01 0.00 0.03 0.00 0.00 46.19 42.01 3jwt s LEU 616 CO 1.01 -1.16 1.52 -0.62 0.23 0.00 0.00 176.35 177.32 3jwt s ASP 617 N -4.30 5.82 -0.03 2.29 -1.08 -1.26 -4.86 116.67 113.24 3jwt s ASP 617 Ca 0.56 -0.06 0.08 0.00 -0.52 0.00 0.00 52.55 52.62 3jwt s ASP 617 Cb -0.11 -2.55 0.30 0.00 -1.46 0.00 0.00 42.92 39.10 3jwt s ASP 617 CO 0.51 -2.03 1.16 0.23 0.52 0.00 0.00 175.17 175.56 3jwt n MET 618 N 9.22 2.03 0.07 4.34 2.81 -1.26 -4.33 117.12 130.00 3jwt n MET 618 Ca 0.11 -1.19 -0.18 0.00 -1.81 0.00 0.00 57.70 54.63 3jwt n MET 618 Cb 0.50 -1.44 -0.09 0.00 -0.71 0.00 0.00 33.22 31.48 3jwt n MET 618 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 3jwt h ARG 619 N 1.78 0.53 -5.55 0.03 3.08 -2.03 -3.46 114.38 108.76 3jwt h ARG 619 Ca 0.00 -0.63 -0.48 0.00 0.07 0.00 0.00 59.98 58.94 3jwt h ARG 619 Cb 0.65 0.19 -0.25 0.00 0.08 0.00 0.00 29.97 30.65 3jwt h ARG 619 CO 0.07 1.25 -0.81 -1.59 -1.07 0.00 0.00 179.97 177.82 3jwt s LYS 620 N -3.16 1.05 0.39 0.04 -2.85 -1.26 -5.01 119.74 108.94 3jwt s LYS 620 Ca -0.08 -0.83 0.15 0.00 -1.00 0.00 0.00 55.97 54.21 3jwt s LYS 620 Cb 0.07 -1.10 0.80 0.00 -2.06 0.00 0.00 37.83 35.54 3jwt s LYS 620 CO 0.90 0.27 1.84 1.79 0.10 0.00 0.00 175.35 180.26 3jwt h THR 621 N 4.44 1.14 0.00 3.79 1.35 -1.92 -2.93 112.91 118.78 3jwt h THR 621 Ca -0.40 -1.22 0.00 0.00 -0.55 0.00 0.00 66.41 64.24 3jwt h THR 621 Cb 1.18 1.68 0.00 0.00 -1.73 0.00 0.00 68.15 69.27 3jwt h THR 621 CO 0.43 0.34 0.00 -1.54 -0.25 0.00 0.00 175.52 174.50 3jwt n SER 622 N -3.98 0.00 0.00 5.36 3.41 -1.26 -1.19 113.62 115.96 3jwt n SER 622 Ca -0.02 0.36 0.10 0.00 -0.26 0.00 0.00 58.87 59.06 3jwt n SER 622 Cb 0.40 -0.44 0.51 0.00 -0.26 0.00 0.00 64.21 64.42 3jwt n SER 622 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 3jwt n SER 623 N -1.44 0.00 -3.47 4.04 3.41 -1.11 -4.92 113.62 110.14 3jwt n SER 623 Ca 0.05 0.17 -0.25 0.00 -0.26 0.00 0.00 58.87 58.58 3jwt n SER 623 Cb 0.18 -0.36 0.01 0.00 -0.26 0.00 0.00 64.21 63.77 3jwt n SER 623 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3jwt n LEU 624 N -1.36 -1.89 -0.34 1.04 4.77 -0.33 -4.89 117.00 114.00 3jwt n LEU 624 Ca 0.08 -0.48 -0.02 0.00 -0.03 0.00 0.00 56.01 55.56 3jwt n LEU 624 Cb 0.20 -2.32 0.12 0.00 -2.33 0.00 0.00 43.42 39.09 3jwt n LEU 624 CO 0.17 0.23 1.24 4.11 -1.33 0.00 0.00 177.39 181.82 3jwt h TRP 625 N -1.26 1.22 -0.58 -1.77 5.08 -1.82 -0.96 115.95 115.85 3jwt h TRP 625 Ca -0.48 0.01 0.03 0.00 1.08 0.00 0.00 58.89 59.53 3jwt h TRP 625 Cb 1.32 -0.40 -0.04 0.00 -3.00 0.00 0.00 29.16 27.04 3jwt h TRP 625 CO 0.63 0.80 0.34 0.87 -1.28 0.00 0.00 178.44 179.80 3jwt h LYS 626 N 1.28 0.64 -0.33 0.12 1.57 -1.90 -1.38 116.57 116.58 3jwt h LYS 626 Ca 0.34 -0.04 -0.09 0.00 -1.87 0.00 0.00 60.65 58.99 3jwt h LYS 626 Cb -0.08 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.08 3jwt h LYS 626 CO -0.07 0.43 -0.13 -0.44 -0.57 0.00 0.00 179.45 178.67 3jwt h ASP 627 N 0.66 0.69 0.22 0.86 5.19 -1.82 -0.84 116.42 121.38 3jwt h ASP 627 Ca 0.24 -0.39 -0.01 0.00 -0.62 0.00 0.00 57.03 56.25 3jwt h ASP 627 Cb 0.07 -0.19 0.00 0.00 0.18 0.00 0.00 39.33 39.39 3jwt h ASP 627 CO -0.12 0.93 -0.10 1.56 -3.12 0.00 0.00 179.24 178.38 3jwt h GLN 628 N 0.45 -0.28 -0.74 3.56 4.20 -1.01 -2.46 115.11 118.83 3jwt h GLN 628 Ca 0.08 0.02 0.10 0.00 0.06 0.00 0.00 58.65 58.91 3jwt h GLN 628 Cb 0.66 0.06 -0.07 0.00 0.30 0.00 0.00 27.48 28.43 3jwt h GLN 628 CO 0.04 -0.12 0.37 0.00 -0.67 0.00 0.00 178.83 178.46 3jwt h ALA 629 N 0.39 1.03 -0.56 3.87 0.00 -1.30 -2.63 119.26 120.07 3jwt h ALA 629 Ca -0.03 0.06 0.10 0.00 0.00 0.00 0.00 54.91 55.04 3jwt h ALA 629 Cb 0.29 -0.05 -0.08 0.00 0.00 0.00 0.00 17.79 17.96 3jwt h ALA 629 CO 0.05 -0.04 0.14 1.25 0.00 0.00 0.00 179.25 180.64 3jwt h LEU 630 N 0.62 0.05 -0.13 0.00 5.85 -0.78 -1.00 115.31 119.91 3jwt h LEU 630 Ca 0.37 0.09 -0.02 0.00 0.84 0.00 0.00 57.88 59.17 3jwt h LEU 630 Cb 0.41 0.12 -0.00 0.00 0.37 0.00 0.00 40.66 41.55 3jwt h LEU 630 CO -0.28 0.04 0.02 0.58 -0.34 0.00 0.00 178.44 178.46 3jwt h VAL 631 N 0.28 1.22 -0.69 1.05 2.07 -1.09 -2.34 116.25 116.76 3jwt h VAL 631 Ca 0.29 -0.71 0.06 0.00 0.82 0.00 0.00 66.70 67.15 3jwt h VAL 631 Cb 0.39 1.45 -0.05 0.00 -1.52 0.00 0.00 31.29 31.56 3jwt h VAL 631 CO -0.35 0.21 0.39 -0.33 0.02 0.00 0.00 177.57 177.51 3jwt h GLU 632 N -0.02 0.70 -0.68 1.57 4.39 -1.19 0.85 114.58 120.20 3jwt h GLU 632 Ca 0.04 -0.04 0.09 0.00 0.34 0.00 0.00 59.36 59.79 3jwt h GLU 632 Cb 0.30 -0.16 -0.07 0.00 -0.10 0.00 0.00 28.75 28.73 3jwt h GLU 632 CO 0.00 0.46 0.32 0.82 -1.16 0.00 0.00 179.01 179.46 3jwt h ILE 633 N 0.72 0.83 -0.02 3.13 2.04 -1.08 -1.50 117.51 121.63 3jwt h ILE 633 Ca 0.30 -0.19 -0.15 0.00 1.00 0.00 0.00 64.86 65.82 3jwt h ILE 633 Cb 0.17 0.23 -0.02 0.00 -0.74 0.00 0.00 36.82 36.47 3jwt h ILE 633 CO -0.18 0.10 -0.70 0.78 0.00 0.00 0.00 178.15 178.15 3jwt h ASN 634 N 0.55 0.11 -0.84 1.72 2.35 -0.65 -1.95 115.58 116.87 3jwt h ASN 634 Ca 0.34 -0.07 0.02 0.00 -0.55 0.00 0.00 56.30 56.03 3jwt h ASN 634 Cb 0.36 -0.03 -0.05 0.00 0.05 0.00 0.00 38.32 38.65 3jwt h ASN 634 CO -0.27 0.77 0.55 0.40 -1.65 0.00 0.00 177.43 177.23 3jwt h ILE 635 N 0.06 1.18 -0.53 2.81 2.04 -0.49 -2.64 117.51 119.94 3jwt h ILE 635 Ca -0.01 -0.38 -0.11 0.00 1.00 0.00 0.00 64.86 65.36 3jwt h ILE 635 Cb 1.24 -0.02 -0.02 0.00 -0.74 0.00 0.00 36.82 37.29 3jwt h ILE 635 CO 0.10 0.20 -0.10 0.00 0.00 0.00 0.00 178.15 178.35 3jwt h ALA 636 N 1.33 0.83 0.08 1.87 0.00 -0.81 -0.40 119.26 122.15 3jwt h ALA 636 Ca 0.32 -0.34 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 3jwt h ALA 636 Cb -0.07 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.52 3jwt h ALA 636 CO -0.09 0.66 -0.04 0.28 0.00 0.00 0.00 179.25 180.06 3jwt h VAL 637 N 0.87 1.09 -0.67 0.00 2.07 -1.31 -0.47 116.25 117.82 3jwt h VAL 637 Ca 0.14 -0.57 -0.02 0.00 0.82 0.00 0.00 66.70 67.07 3jwt h VAL 637 Cb 0.65 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.84 3jwt h VAL 637 CO 0.04 0.14 0.34 -0.07 0.02 0.00 0.00 177.57 178.05 3jwt h LEU 638 N -0.36 0.85 -0.27 2.57 3.38 -1.38 -2.25 115.31 117.85 3jwt h LEU 638 Ca -0.01 -0.08 -0.06 0.00 0.09 0.00 0.00 57.88 57.82 3jwt h LEU 638 Cb 0.31 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 3jwt h LEU 638 CO 0.02 0.70 -0.07 0.22 0.09 0.00 0.00 178.44 179.40 3jwt h TYR 639 N 0.95 0.59 -0.13 1.13 3.20 -0.86 -2.31 116.97 119.53 3jwt h TYR 639 Ca 0.24 -0.13 -0.01 0.00 3.14 0.00 0.00 58.73 61.97 3jwt h TYR 639 Cb 0.06 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.19 3jwt h TYR 639 CO 0.01 0.74 0.06 0.77 -1.64 0.00 0.00 178.16 178.09 3jwt h SER 640 N 0.28 0.18 -0.46 -2.11 0.02 -0.76 -0.62 113.55 110.08 3jwt h SER 640 Ca 0.07 -0.16 0.02 0.00 -0.84 0.00 0.00 61.79 60.88 3jwt h SER 640 Cb 0.55 -0.05 -0.03 0.00 0.14 0.00 0.00 62.40 63.01 3jwt h SER 640 CO 0.03 0.29 0.28 -0.26 -1.14 0.00 0.00 176.83 176.03 3jwt h PHE 641 N 0.06 0.53 -0.46 3.45 -1.00 -1.46 -2.16 116.94 115.90 3jwt h PHE 641 Ca 0.04 0.02 -0.08 0.00 2.81 0.00 0.00 57.97 60.76 3jwt h PHE 641 Cb 0.16 -0.17 -0.02 0.00 3.61 0.00 0.00 35.95 39.54 3jwt h PHE 641 CO -0.02 0.31 -0.03 1.96 -1.61 0.00 0.00 178.31 178.92 3jwt h GLN 642 N 0.56 0.83 -0.00 1.51 4.20 -1.29 -0.57 115.11 120.34 3jwt h GLN 642 Ca 0.18 -0.28 -0.02 0.00 0.06 0.00 0.00 58.65 58.60 3jwt h GLN 642 Cb 0.00 -0.07 -0.00 0.00 0.30 0.00 0.00 27.48 27.71 3jwt h GLN 642 CO -0.08 0.90 -0.09 0.77 -0.67 0.00 0.00 178.83 179.66 3jwt h SER 643 N 0.68 0.00 -0.31 1.46 0.02 -0.96 -2.28 113.55 112.15 3jwt h SER 643 Ca 0.13 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.08 3jwt h SER 643 Cb 0.54 -0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.08 3jwt h SER 643 CO 0.03 0.09 0.00 0.47 -1.14 0.00 0.00 176.83 176.28 3jwt n ASP 644 N -4.43 2.82 -3.63 3.07 8.00 -0.83 -4.96 116.55 116.59 3jwt n ASP 644 Ca -0.03 -1.90 -0.23 0.00 0.71 0.00 0.00 54.79 53.34 3jwt n ASP 644 Cb 0.17 -0.20 0.07 0.00 -0.02 0.00 0.00 41.12 41.13 3jwt n ASP 644 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 3jwt n LYS 645 N 1.08 -6.90 -3.94 -1.24 4.01 -0.80 -4.99 118.16 105.39 3jwt n LYS 645 Ca 0.18 0.77 -0.35 0.00 -0.51 0.00 0.00 58.31 58.40 3jwt n LYS 645 Cb 0.51 -5.73 -0.13 0.00 -0.51 0.00 0.00 35.03 29.16 3jwt n LYS 645 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 3jwt s VAL 646 N -3.36 3.66 0.06 -0.18 1.01 -0.29 -4.29 120.40 117.01 3jwt s VAL 646 Ca 0.41 -0.40 -0.38 0.00 0.00 0.00 0.00 61.98 61.62 3jwt s VAL 646 Cb -0.19 -2.67 -0.18 0.00 0.00 0.00 0.00 36.38 33.34 3jwt s VAL 646 CO 0.76 0.41 1.18 0.41 0.00 0.00 0.00 175.10 177.86 3jwt n THR 647 N 4.67 0.14 -3.61 3.92 -1.04 -0.04 -4.36 114.28 113.96 3jwt n THR 647 Ca -0.18 -0.04 -0.15 0.00 -2.04 0.00 0.00 64.05 61.65 3jwt n THR 647 Cb 0.51 -0.44 -0.06 0.00 -1.82 0.00 0.00 70.33 68.52 3jwt n THR 647 CO 0.00 0.00 0.00 -0.51 -0.64 0.00 0.00 175.07 173.92 3jwt s ILE 648 N 0.17 0.03 -0.02 12.58 2.07 -1.26 -4.42 121.20 130.35 3jwt s ILE 648 Ca 0.86 -0.25 0.06 0.00 -1.41 0.00 0.00 60.65 59.90 3jwt s ILE 648 Cb -1.08 -0.90 -0.01 0.00 0.13 0.00 0.00 42.46 40.59 3jwt s ILE 648 CO 0.52 -0.14 -0.20 0.54 -1.91 0.00 0.00 174.94 173.75 3jwt s VAL 649 N -1.87 1.60 0.62 4.00 0.11 -0.28 -5.01 120.40 119.56 3jwt s VAL 649 Ca -0.09 -0.86 -0.11 0.00 -2.93 0.00 0.00 61.98 58.00 3jwt s VAL 649 Cb -0.01 -1.33 -0.04 0.00 -1.53 0.00 0.00 36.38 33.47 3jwt s VAL 649 CO 0.03 0.45 1.02 1.51 -3.33 0.00 0.00 175.10 174.78 3jwt s ASP 650 N -0.43 6.18 0.51 3.54 -4.77 -1.26 -0.78 116.67 119.65 3jwt s ASP 650 Ca 0.07 1.36 0.24 0.00 -3.30 0.00 0.00 52.55 50.92 3jwt s ASP 650 Cb -0.08 -2.41 1.38 0.00 -1.09 0.00 0.00 42.92 40.71 3jwt s ASP 650 CO -0.00 -0.88 2.08 1.12 0.70 0.00 0.00 175.17 178.19 3jwt h HIS 651 N -0.30 0.00 0.02 2.11 2.07 -1.98 -0.32 115.15 116.75 3jwt h HIS 651 Ca -0.44 0.00 -0.00 0.00 -2.85 0.00 0.00 60.37 57.08 3jwt h HIS 651 Cb 1.20 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.18 3jwt h HIS 651 CO 0.64 0.12 -0.01 0.45 -3.07 0.00 0.00 177.93 176.06 3jwt h HIS 652 N 0.00 -0.03 -0.63 6.12 3.86 -1.97 -2.19 115.15 120.32 3jwt h HIS 652 Ca -0.00 -0.00 -0.05 0.00 -1.16 0.00 0.00 60.37 59.16 3jwt h HIS 652 Cb 0.27 0.01 -0.03 0.00 1.06 0.00 0.00 27.41 28.72 3jwt h HIS 652 CO 0.00 0.47 0.19 1.03 0.86 0.00 0.00 177.93 180.49 3jwt h SER 653 N -0.54 0.92 -0.42 2.45 0.87 -1.89 -1.63 113.55 113.32 3jwt h SER 653 Ca -0.00 -0.21 -0.05 0.00 -1.23 0.00 0.00 61.79 60.30 3jwt h SER 653 Cb 0.51 -0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 62.21 3jwt h SER 653 CO 0.00 0.89 0.08 0.00 -0.53 0.00 0.00 176.83 177.27 3jwt h ALA 654 N 1.07 0.55 -0.32 6.23 0.00 -1.08 -1.85 119.26 123.86 3jwt h ALA 654 Ca 0.20 -0.21 -0.16 0.00 0.00 0.00 0.00 54.91 54.74 3jwt h ALA 654 Cb 0.30 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 3jwt h ALA 654 CO -0.01 0.26 -0.41 1.79 0.00 0.00 0.00 179.25 180.88 3jwt h THR 655 N 0.54 1.28 -0.51 0.00 1.35 -1.30 -1.34 112.91 112.94 3jwt h THR 655 Ca 0.13 -1.59 0.10 0.00 -0.55 0.00 0.00 66.41 64.49 3jwt h THR 655 Cb 0.36 1.54 -0.08 0.00 -1.73 0.00 0.00 68.15 68.24 3jwt h THR 655 CO 0.01 0.52 0.04 -0.08 -0.25 0.00 0.00 175.52 175.76 3jwt h GLU 656 N 0.62 0.16 -0.52 4.72 4.81 -1.26 -1.42 114.58 121.69 3jwt h GLU 656 Ca 0.04 -0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.20 3jwt h GLU 656 Cb 1.01 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 30.33 3jwt h GLU 656 CO 0.10 0.10 0.09 0.77 -0.73 0.00 0.00 179.01 179.34 3jwt h SER 657 N 0.16 0.76 -0.55 1.04 0.02 -1.09 -2.42 113.55 111.47 3jwt h SER 657 Ca 0.26 -0.15 -0.09 0.00 -0.84 0.00 0.00 61.79 60.97 3jwt h SER 657 Cb 0.38 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.70 3jwt h SER 657 CO -0.39 0.77 -0.02 0.15 -1.14 0.00 0.00 176.83 176.21 3jwt h PHE 658 N 0.78 1.07 -0.80 3.45 3.57 -0.95 0.14 116.94 124.21 3jwt h PHE 658 Ca 0.17 -0.19 0.02 0.00 3.53 0.00 0.00 57.97 61.50 3jwt h PHE 658 Cb 0.34 -0.28 -0.05 0.00 2.79 0.00 0.00 35.95 38.76 3jwt h PHE 658 CO 0.02 0.97 0.52 0.82 -2.23 0.00 0.00 178.31 178.41 3jwt h ILE 659 N 0.85 1.15 -0.77 1.41 1.08 -1.05 0.19 117.51 120.38 3jwt h ILE 659 Ca 0.15 -0.35 -0.03 0.00 -0.39 0.00 0.00 64.86 64.25 3jwt h ILE 659 Cb 0.56 0.04 -0.04 0.00 -3.07 0.00 0.00 36.82 34.31 3jwt h ILE 659 CO 0.03 0.19 0.38 0.50 -0.69 0.00 0.00 178.15 178.56 3jwt h LYS 660 N 1.02 1.11 -0.16 2.37 3.64 -1.15 -1.95 116.57 121.44 3jwt h LYS 660 Ca 0.31 -0.16 -0.02 0.00 -1.27 0.00 0.00 60.65 59.51 3jwt h LYS 660 Cb -0.04 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 31.57 3jwt h LYS 660 CO -0.10 0.85 0.02 1.25 -2.27 0.00 0.00 179.45 179.21 3jwt h HIS 661 N 1.09 0.28 -0.49 1.91 2.76 0.02 -1.80 115.15 118.92 3jwt h HIS 661 Ca 0.27 -0.04 0.09 0.00 -2.20 0.00 0.00 60.37 58.49 3jwt h HIS 661 Cb 0.10 -0.08 -0.08 0.00 1.55 0.00 0.00 27.41 28.90 3jwt h HIS 661 CO 0.01 0.45 0.02 0.52 -1.30 0.00 0.00 177.93 177.63 3jwt h MET 662 N 0.04 0.14 -0.22 5.26 2.86 -0.42 0.16 114.93 122.75 3jwt h MET 662 Ca 0.05 -0.01 -0.08 0.00 -2.06 0.00 0.00 59.70 57.60 3jwt h MET 662 Cb 0.32 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 31.93 3jwt h MET 662 CO 0.00 0.09 -0.20 0.93 1.06 0.00 0.00 176.91 178.79 3jwt h GLU 663 N 0.14 0.39 -0.30 1.72 5.08 -1.24 0.28 114.58 120.65 3jwt h GLU 663 Ca 0.25 -0.12 -0.03 0.00 -1.00 0.00 0.00 59.36 58.45 3jwt h GLU 663 Cb 0.37 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.57 3jwt h GLU 663 CO -0.39 0.58 0.06 -0.91 -1.00 0.00 0.00 179.01 177.34 3jwt h ASN 664 N 0.35 0.47 -0.18 1.42 2.35 -0.32 -2.48 115.58 117.19 3jwt h ASN 664 Ca 0.06 -0.25 -0.12 0.00 -0.55 0.00 0.00 56.30 55.44 3jwt h ASN 664 Cb 0.56 -0.12 -0.01 0.00 0.05 0.00 0.00 38.32 38.79 3jwt h ASN 664 CO 0.04 0.60 -0.29 -0.33 -1.65 0.00 0.00 177.43 175.79 3jwt h GLU 665 N 0.32 0.67 -0.46 0.81 4.39 -0.20 0.15 114.58 120.26 3jwt h GLU 665 Ca 0.09 -0.29 -0.03 0.00 0.34 0.00 0.00 59.36 59.47 3jwt h GLU 665 Cb 0.32 -0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.93 3jwt h GLU 665 CO 0.00 0.88 0.18 1.88 -1.16 0.00 0.00 179.01 180.79 3jwt h TYR 666 N 0.57 0.71 0.03 4.33 -1.99 -0.45 0.13 116.97 120.30 3jwt h TYR 666 Ca 0.07 -0.06 -0.21 0.00 2.00 0.00 0.00 58.73 60.53 3jwt h TYR 666 Cb 0.79 -0.21 -0.02 0.00 2.00 0.00 0.00 36.73 39.29 3jwt h TYR 666 CO 0.04 0.61 -0.99 0.07 -0.00 0.00 0.00 178.16 177.89 3jwt h ARG 667 N 0.60 0.10 0.00 4.88 0.11 -1.18 -1.84 114.38 117.05 3jwt h ARG 667 Ca 0.15 -0.15 -0.30 0.00 0.10 0.00 0.00 59.98 59.79 3jwt h ARG 667 Cb 0.21 0.05 -0.05 0.00 1.11 0.00 0.00 29.97 31.29 3jwt h ARG 667 CO -0.01 1.00 -1.87 0.00 0.10 0.00 0.00 179.97 179.19 3jwt n ARG 669 N -2.94 3.47 -0.66 0.00 0.63 0.38 -5.03 116.66 112.51 3jwt n ARG 669 Ca -0.20 -0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.72 3jwt n ARG 669 Cb 1.05 -0.77 0.00 0.00 0.45 0.00 0.00 32.46 33.19 3jwt n ARG 669 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3jwt n GLY 670 N 1.72 0.63 0.00 5.14 0.00 -0.69 -4.60 105.19 107.39 3jwt n GLY 670 Ca 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 45.63 3jwt n GLY 670 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3jwt n GLY 671 N -2.66 0.42 3.07 -0.02 0.00 -1.05 0.06 105.19 105.01 3jwt n GLY 671 Ca 0.00 -1.36 -0.00 0.00 0.00 0.00 0.00 46.02 44.65 3jwt n GLY 671 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwt s PRO 673 N 2.75 4.32 -0.16 0.00 0.04 -1.26 -4.60 135.00 136.08 3jwt s PRO 673 Ca 0.17 2.17 -0.10 0.00 0.04 0.00 0.00 61.00 63.28 3jwt s PRO 673 Cb -0.15 -3.17 0.05 0.00 0.04 0.00 0.00 34.50 31.28 3jwt s PRO 673 CO -0.20 -0.37 0.40 0.00 0.04 0.00 0.00 177.00 176.88 3jwt s ALA 674 N 0.29 -1.02 -0.55 8.56 0.00 -0.15 -4.26 121.76 124.62 3jwt s ALA 674 Ca 0.60 1.42 -0.13 0.00 0.00 0.00 0.00 51.96 53.85 3jwt s ALA 674 Cb -0.39 -0.86 0.14 0.00 0.00 0.00 0.00 23.12 22.01 3jwt s ALA 674 CO 0.38 -0.25 0.47 0.34 0.00 0.00 0.00 175.76 176.71 3jwt s ASP 675 N 1.12 6.03 0.24 0.00 3.68 -0.03 -3.43 116.67 124.28 3jwt s ASP 675 Ca -0.07 -1.98 -0.05 0.00 2.13 0.00 0.00 52.55 52.57 3jwt s ASP 675 Cb -0.07 -2.12 0.43 0.00 -1.45 0.00 0.00 42.92 39.71 3jwt s ASP 675 CO -0.10 -0.74 1.72 -0.25 0.13 0.00 0.00 175.17 175.93 3jwt h TRP 676 N 8.52 0.42 -1.00 -5.34 7.01 -1.91 -0.33 115.95 123.32 3jwt h TRP 676 Ca -0.21 0.04 0.22 0.00 2.11 0.00 0.00 58.89 61.05 3jwt h TRP 676 Cb 1.08 -0.08 -0.10 0.00 -2.10 0.00 0.00 29.16 27.96 3jwt h TRP 676 CO 0.73 0.02 0.62 0.28 -2.79 0.00 0.00 178.44 177.30 3jwt h VAL 677 N 0.38 0.64 0.01 2.65 2.07 -1.93 -2.13 116.25 117.94 3jwt h VAL 677 Ca 0.40 -0.20 -0.32 0.00 0.82 0.00 0.00 66.70 67.39 3jwt h VAL 677 Cb 0.62 -0.01 -0.05 0.00 -1.52 0.00 0.00 31.29 30.33 3jwt h VAL 677 CO -0.42 0.11 -1.97 0.79 0.02 0.00 0.00 177.57 176.10 3jwt n TRP 678 N -4.70 0.68 -0.01 1.57 7.02 -0.49 -4.48 117.44 117.03 3jwt n TRP 678 Ca 0.24 0.23 -0.13 0.00 -1.02 0.00 0.00 57.50 56.81 3jwt n TRP 678 Cb 0.69 -1.12 -0.01 0.00 -2.42 0.00 0.00 31.31 28.44 3jwt n TRP 678 CO 0.00 0.00 0.00 0.82 -2.02 0.00 0.00 177.69 176.49 3jwt h ILE 679 N 0.01 1.31 -2.71 -0.99 1.08 -0.74 -3.43 117.51 112.03 3jwt h ILE 679 Ca -0.39 -1.92 -0.54 0.00 -0.39 0.00 0.00 64.86 61.62 3jwt h ILE 679 Cb 2.08 1.89 0.00 0.00 -3.07 0.00 0.00 36.82 37.73 3jwt h ILE 679 CO 0.06 0.60 1.00 -0.69 -0.69 0.00 0.00 178.15 178.43 3jwt s VAL 680 N -3.85 3.44 0.72 1.67 1.01 -0.83 -4.94 120.40 117.62 3jwt s VAL 680 Ca -0.09 0.73 -0.16 0.00 0.00 0.00 0.00 61.98 62.46 3jwt s VAL 680 Cb 0.10 -3.47 0.03 0.00 0.00 0.00 0.00 36.38 33.04 3jwt s VAL 680 CO 0.87 -0.03 1.24 -2.65 0.00 0.00 0.00 175.10 174.54 3jwt n PRO 681 N 6.21 0.68 0.00 2.72 -0.02 -1.26 -4.90 135.00 138.42 3jwt n PRO 681 Ca 0.16 0.30 0.05 0.00 -2.02 0.00 0.00 63.50 61.98 3jwt n PRO 681 Cb 0.42 -2.48 0.29 0.00 -0.02 0.00 0.00 33.50 31.71 3jwt n PRO 681 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 3jwt n PRO 682 N -2.53 0.73 -4.09 0.52 -0.04 -1.26 -4.30 135.00 124.04 3jwt n PRO 682 Ca 0.15 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.53 3jwt n PRO 682 Cb 0.49 -1.21 -0.10 0.00 -0.04 0.00 0.00 33.50 32.64 3jwt n PRO 682 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3jwt s MET 683 N -2.00 0.62 -1.03 0.54 0.23 -1.26 -4.92 119.30 111.49 3jwt s MET 683 Ca 0.15 -1.17 -0.00 0.00 -1.03 0.00 0.00 55.69 53.63 3jwt s MET 683 Cb 0.07 0.11 0.00 0.00 -1.53 0.00 0.00 34.83 33.48 3jwt s MET 683 CO 0.11 -0.08 0.02 0.43 -2.03 0.00 0.00 175.02 173.47 3jwt n SER 684 N 0.25 -3.81 -0.29 -1.18 7.64 -1.26 -4.87 113.62 110.10 3jwt n SER 684 Ca -0.15 0.18 -0.08 0.00 1.01 0.00 0.00 58.87 59.84 3jwt n SER 684 Cb 0.60 -3.24 -0.07 0.00 -1.01 0.00 0.00 64.21 60.50 3jwt n SER 684 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3jwt n GLY 685 N -0.81 -2.40 0.00 0.23 0.00 -1.26 -2.20 105.19 98.74 3jwt n GLY 685 Ca -0.14 0.94 0.11 0.00 0.00 0.00 0.00 46.02 46.94 3jwt n GLY 685 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3jwt n SER 686 N -4.64 0.00 -0.51 1.61 3.41 -1.26 -1.71 113.62 110.52 3jwt n SER 686 Ca 0.01 0.30 0.13 0.00 -0.26 0.00 0.00 58.87 59.06 3jwt n SER 686 Cb 0.18 -0.42 0.49 0.00 -0.26 0.00 0.00 64.21 64.20 3jwt n SER 686 CO 0.00 0.00 0.00 2.30 -0.16 0.00 0.00 175.04 177.18 3jwt n ILE 687 N -1.42 0.03 -3.87 -1.33 -5.35 -0.93 -4.83 119.36 101.65 3jwt n ILE 687 Ca 0.08 -0.27 -0.32 0.00 -0.27 0.00 0.00 62.75 61.96 3jwt n ILE 687 Cb 0.24 0.51 -0.04 0.00 -1.74 0.00 0.00 39.64 38.61 3jwt n ILE 687 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 3jwt s THR 688 N -1.97 5.36 0.24 7.28 -4.23 -0.70 -5.03 115.64 116.61 3jwt s THR 688 Ca 0.37 -0.23 0.22 0.00 -1.18 0.00 0.00 61.69 60.88 3jwt s THR 688 Cb 0.20 -3.60 0.21 0.00 1.34 0.00 0.00 72.50 70.65 3jwt s THR 688 CO 0.32 0.19 1.87 1.55 -0.54 0.00 0.00 174.62 178.01 3jwt h PRO 689 N 3.31 0.00 0.00 3.99 0.13 -1.88 -2.88 132.00 134.67 3jwt h PRO 689 Ca -0.47 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 3jwt h PRO 689 Cb 1.17 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.30 3jwt h PRO 689 CO 0.73 0.25 -0.04 -0.39 -0.23 0.00 0.00 178.00 178.33 3jwt h VAL 690 N 0.00 1.02 -0.96 1.56 -1.51 -1.88 -2.45 116.25 112.03 3jwt h VAL 690 Ca -0.00 -0.13 0.13 0.00 -1.23 0.00 0.00 66.70 65.47 3jwt h VAL 690 Cb 0.67 1.07 -0.08 0.00 -2.13 0.00 0.00 31.29 30.82 3jwt h VAL 690 CO 0.03 0.04 0.61 0.15 -1.23 0.00 0.00 177.57 177.17 3jwt h PHE 691 N 0.00 1.02 -0.17 5.19 3.57 -1.69 -2.19 116.94 122.67 3jwt h PHE 691 Ca -0.00 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.53 3jwt h PHE 691 Cb 0.07 -0.32 0.00 0.00 2.79 0.00 0.00 35.95 38.48 3jwt h PHE 691 CO 0.00 0.39 0.00 0.72 -2.23 0.00 0.00 178.31 177.19 3jwt n HIS 692 N -4.60 0.21 -3.53 0.41 8.25 -0.93 -4.85 115.22 110.19 3jwt n HIS 692 Ca 0.18 -0.10 -0.39 0.00 -0.26 0.00 0.00 57.72 57.15 3jwt n HIS 692 Cb 0.40 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.40 3jwt n HIS 692 CO 0.00 0.00 0.00 -1.14 0.64 0.00 0.00 176.34 175.84 3jwt s GLN 693 N -1.79 3.76 0.36 -0.41 2.00 -0.82 -0.54 119.66 122.21 3jwt s GLN 693 Ca 0.34 -0.41 -0.27 0.00 -2.00 0.00 0.00 55.36 53.02 3jwt s GLN 693 Cb 0.20 -3.73 -0.09 0.00 0.80 0.00 0.00 33.01 30.19 3jwt s GLN 693 CO 0.30 -0.32 1.26 -1.21 -0.50 0.00 0.00 175.29 174.82 3jwt s GLU 694 N 1.81 4.23 0.06 1.67 2.02 -0.66 -4.99 118.70 122.84 3jwt s GLU 694 Ca 0.08 2.08 0.04 0.00 0.02 0.00 0.00 54.97 57.19 3jwt s GLU 694 Cb -0.17 -2.93 -0.03 0.00 0.10 0.00 0.00 34.13 31.11 3jwt s GLU 694 CO 0.11 -0.25 -0.12 -1.64 0.02 0.00 0.00 175.26 173.38 3jwt s MET 695 N -1.97 0.72 -0.10 1.61 -1.94 -1.26 -4.67 119.30 111.69 3jwt s MET 695 Ca 0.52 -0.89 0.01 0.00 -1.71 0.00 0.00 55.69 53.62 3jwt s MET 695 Cb -0.37 -0.64 -0.02 0.00 2.01 0.00 0.00 34.83 35.81 3jwt s MET 695 CO 0.48 0.14 -0.14 -0.51 -0.01 0.00 0.00 175.02 174.98 3jwt s LEU 696 N -1.70 2.72 -0.18 -0.03 1.43 -1.25 -4.93 118.68 114.73 3jwt s LEU 696 Ca -0.04 -0.28 -0.03 0.00 -1.03 0.00 0.00 54.13 52.74 3jwt s LEU 696 Cb -0.10 -1.59 -0.02 0.00 0.03 0.00 0.00 46.19 44.51 3jwt s LEU 696 CO 0.02 0.23 -0.05 0.21 0.23 0.00 0.00 176.35 176.98 3jwt s ASN 697 N -0.01 4.49 0.14 2.29 3.04 -1.22 -0.98 114.94 122.68 3jwt s ASN 697 Ca -0.04 -0.27 -0.19 0.00 0.04 0.00 0.00 52.86 52.40 3jwt s ASN 697 Cb -0.14 -1.74 0.05 0.00 -1.54 0.00 0.00 41.25 37.87 3jwt s ASN 697 CO 0.04 0.08 0.48 -0.72 -3.04 0.00 0.00 177.10 173.95 3jwt s TYR 698 N 0.86 -0.34 -0.36 0.43 -0.85 -1.26 -4.96 117.35 110.87 3jwt s TYR 698 Ca -0.01 0.06 -0.09 0.00 -0.52 0.00 0.00 57.07 56.51 3jwt s TYR 698 Cb -0.15 0.38 0.03 0.00 0.38 0.00 0.00 41.96 42.61 3jwt s TYR 698 CO 0.01 -0.77 0.17 1.03 -1.52 0.00 0.00 175.55 174.48 3jwt s ARG 699 N -3.78 2.79 0.09 -3.49 0.52 -1.26 -4.80 118.95 109.02 3jwt s ARG 699 Ca 0.02 -1.09 0.03 0.00 -0.52 0.00 0.00 55.73 54.18 3jwt s ARG 699 Cb 0.01 -3.63 -0.04 0.00 0.52 0.00 0.00 34.95 31.81 3jwt s ARG 699 CO -0.12 -0.67 0.09 -0.51 0.02 0.00 0.00 175.30 174.11 3jwt s LEU 700 N 1.51 3.80 0.12 2.53 1.43 -1.26 -3.08 118.68 123.72 3jwt s LEU 700 Ca 0.01 -0.03 0.07 0.00 -1.03 0.00 0.00 54.13 53.15 3jwt s LEU 700 Cb -0.19 -2.47 -0.04 0.00 0.03 0.00 0.00 46.19 43.52 3jwt s LEU 700 CO 0.05 0.16 -0.08 0.28 0.23 0.00 0.00 176.35 176.99 3jwt s THR 701 N -1.45 3.46 0.68 5.49 -1.32 -1.26 -4.12 115.64 117.13 3jwt s THR 701 Ca 0.30 -1.29 -0.17 0.00 -1.21 0.00 0.00 61.69 59.32 3jwt s THR 701 Cb -0.12 -2.65 0.00 0.00 -1.51 0.00 0.00 72.50 68.23 3jwt s THR 701 CO 0.22 0.07 1.26 -2.65 -2.21 0.00 0.00 174.62 171.31 3jwt n PRO 702 N 0.55 0.94 -3.99 7.08 -0.02 -1.26 -5.01 135.00 133.29 3jwt n PRO 702 Ca -0.13 0.38 -0.08 0.00 -2.02 0.00 0.00 63.50 61.66 3jwt n PRO 702 Cb 0.53 -2.50 -0.09 0.00 -0.02 0.00 0.00 33.50 31.42 3jwt n PRO 702 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 3jwt s SER 703 N -1.50 0.32 -0.14 2.55 1.04 -0.91 -3.75 113.70 111.31 3jwt s SER 703 Ca 0.81 -0.83 -0.10 0.00 0.48 0.00 0.00 55.95 56.31 3jwt s SER 703 Cb -0.37 0.26 -0.05 0.00 0.10 0.00 0.00 66.02 65.97 3jwt s SER 703 CO 0.42 -0.65 0.18 -0.36 0.98 0.00 0.00 173.24 173.82 3jwt s PHE 704 N -3.81 3.53 0.02 5.02 0.40 -1.26 -1.06 117.98 120.81 3jwt s PHE 704 Ca 0.05 0.51 0.06 0.00 -0.60 0.00 0.00 56.93 56.95 3jwt s PHE 704 Cb 0.06 -2.11 -0.02 0.00 0.51 0.00 0.00 43.02 41.47 3jwt s PHE 704 CO -0.10 0.50 -0.18 -1.21 0.70 0.00 0.00 175.22 174.93 3jwt s GLU 705 N -0.34 1.31 0.34 0.44 0.41 0.12 -4.94 118.70 116.04 3jwt s GLU 705 Ca 0.14 -0.76 -0.27 0.00 -0.41 0.00 0.00 54.97 53.67 3jwt s GLU 705 Cb -0.12 -1.33 -0.09 0.00 -1.78 0.00 0.00 34.13 30.81 3jwt s GLU 705 CO 0.03 0.35 1.19 -0.47 -0.49 0.00 0.00 175.26 175.87 3jwt s TYR 706 N -0.63 3.21 0.11 1.61 5.04 -1.26 -0.07 117.35 125.36 3jwt s TYR 706 Ca 0.06 1.55 0.10 0.00 -2.44 0.00 0.00 57.07 56.34 3jwt s TYR 706 Cb -0.08 -3.45 -0.04 0.00 0.35 0.00 0.00 41.96 38.75 3jwt s TYR 706 CO 0.01 -1.26 -0.24 1.14 -1.34 0.00 0.00 175.55 173.85 3jwt s GLN 707 N -1.90 1.33 0.67 4.97 -2.07 -1.25 -4.81 119.66 116.60 3jwt s GLN 707 Ca 0.51 -1.24 -0.15 0.00 -1.82 0.00 0.00 55.36 52.66 3jwt s GLN 707 Cb -0.34 -1.70 0.00 0.00 -1.09 0.00 0.00 33.01 29.89 3jwt s GLN 707 CO 0.44 0.41 1.13 -1.25 -1.32 0.00 0.00 175.29 174.69 3jwt s PRO 708 N -1.90 2.71 0.11 9.60 0.04 -1.26 -4.91 135.00 139.39 3jwt s PRO 708 Ca 0.11 1.45 -0.36 0.00 0.04 0.00 0.00 61.00 62.24 3jwt s PRO 708 Cb -0.10 -1.93 -0.16 0.00 0.04 0.00 0.00 34.50 32.35 3jwt s PRO 708 CO 0.05 -1.33 1.43 -0.25 0.04 0.00 0.00 177.00 176.93 3jwt n ASP 709 N -2.44 2.14 0.22 6.66 8.00 -1.26 -4.89 116.55 124.99 3jwt n ASP 709 Ca 0.11 1.11 0.05 0.00 0.71 0.00 0.00 54.79 56.77 3jwt n ASP 709 Cb 0.52 -1.27 0.49 0.00 -0.02 0.00 0.00 41.12 40.84 3jwt n ASP 709 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 3jwt h PRO 710 N 5.06 0.00 0.00 -0.24 0.13 -1.91 -3.08 132.00 131.96 3jwt h PRO 710 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 3jwt h PRO 710 Cb 1.31 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.44 3jwt h PRO 710 CO 0.82 0.20 0.00 -2.67 -0.23 0.00 0.00 178.00 176.12 3jwt n TRP 711 N -4.28 0.00 -0.04 1.56 2.14 -1.26 -0.25 117.44 115.31 3jwt n TRP 711 Ca -0.02 0.00 -0.22 0.00 2.07 0.00 0.00 57.50 59.33 3jwt n TRP 711 Cb 0.26 -0.20 -0.13 0.00 -0.81 0.00 0.00 31.31 30.43 3jwt n TRP 711 CO 0.00 0.00 0.00 -0.91 2.07 0.00 0.00 177.69 178.85 3jwt h ASN 712 N 0.00 0.24 -0.33 -0.67 2.35 -1.93 -3.41 115.58 111.84 3jwt h ASN 712 Ca 0.00 -0.76 -0.11 0.00 -0.55 0.00 0.00 56.30 54.88 3jwt h ASN 712 Cb 0.07 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.36 3jwt h ASN 712 CO 0.00 1.69 -0.21 0.74 -1.65 0.00 0.00 177.43 178.00 3jwt h THR 713 N -0.40 1.29 -4.10 2.81 2.02 -1.04 -3.46 112.91 110.02 3jwt h THR 713 Ca -0.38 -1.35 -0.47 0.00 0.77 0.00 0.00 66.41 64.98 3jwt h THR 713 Cb 1.71 1.44 0.02 0.00 -1.74 0.00 0.00 68.15 69.59 3jwt h THR 713 CO -0.04 0.44 0.38 -2.28 0.37 0.00 0.00 175.52 174.39 3jwt s HIS 714 N -4.53 3.09 -0.14 3.16 5.65 0.65 -5.06 115.29 118.11 3jwt s HIS 714 Ca -0.12 1.56 0.02 0.00 0.25 0.00 0.00 55.06 56.77 3jwt s HIS 714 Cb 0.09 -3.00 0.01 0.00 -1.18 0.00 0.00 32.58 28.51 3jwt s HIS 714 CO 0.82 -0.72 -0.19 0.14 -0.65 0.00 0.00 174.74 174.15 3jwt s VAL 715 N -2.15 1.82 -2.00 0.89 -7.23 -1.26 -4.95 120.40 105.51 3jwt s VAL 715 Ca 0.65 -0.82 0.27 0.00 -1.81 0.00 0.00 61.98 60.26 3jwt s VAL 715 Cb -0.14 -1.64 0.76 0.00 0.56 0.00 0.00 36.38 35.92 3jwt s VAL 715 CO 0.23 0.50 1.94 0.79 -0.31 0.00 0.00 175.10 178.25