#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x3k s PHE 2 N 0.00 3.63 -0.24 0.00 5.36 -1.26 -4.85 117.98 120.63 1x3k s PHE 2 Ca 0.00 1.60 0.01 0.00 -0.96 0.00 0.00 56.93 57.58 1x3k s PHE 2 Cb 0.00 -3.06 0.06 0.00 -0.34 0.00 0.00 43.02 39.68 1x3k s PHE 2 CO 0.00 -0.00 -0.06 0.08 -1.46 0.00 0.00 175.22 173.78 1x3k s VAL 3 N 1.03 1.63 0.63 3.12 1.01 -1.26 -5.12 120.40 121.44 1x3k s VAL 3 Ca 0.49 -1.31 -0.18 0.00 0.00 0.00 0.00 61.98 60.97 1x3k s VAL 3 Cb -0.20 -1.88 -0.03 0.00 0.00 0.00 0.00 36.38 34.27 1x3k s VAL 3 CO 0.25 -0.11 1.18 0.61 0.00 0.00 0.00 175.10 177.03 1x3k n GLY 4 N 4.63 0.25 3.90 4.51 0.00 -1.26 -4.94 105.19 112.28 1x3k n GLY 4 Ca -0.12 -0.14 -0.31 0.00 0.00 0.00 0.00 46.02 45.45 1x3k n GLY 4 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1x3k s LEU 5 N -3.48 4.25 0.71 0.99 1.02 -1.26 -5.09 118.68 115.82 1x3k s LEU 5 Ca 0.80 0.59 -0.11 0.00 0.02 0.00 0.00 54.13 55.43 1x3k s LEU 5 Cb -0.39 -3.32 0.02 0.00 0.02 0.00 0.00 46.19 42.51 1x3k s LEU 5 CO 0.43 0.03 1.08 -0.94 0.02 0.00 0.00 176.35 176.97 1x3k s SER 6 N -2.51 5.36 0.33 2.29 1.04 -1.26 -4.82 113.70 114.13 1x3k s SER 6 Ca 0.41 1.26 0.04 0.00 0.48 0.00 0.00 55.95 58.14 1x3k s SER 6 Cb -0.12 -2.10 0.65 0.00 0.10 0.00 0.00 66.02 64.55 1x3k s SER 6 CO 0.25 -1.41 1.91 0.44 0.98 0.00 0.00 173.24 175.41 1x3k h ASP 7 N -0.70 0.79 -0.58 7.02 3.32 -1.99 0.37 116.42 124.65 1x3k h ASP 7 Ca -0.45 0.02 -0.10 0.00 0.02 0.00 0.00 57.03 56.51 1x3k h ASP 7 Cb 1.24 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 40.62 1x3k h ASP 7 CO 0.62 0.48 -0.05 0.77 -1.72 0.00 0.00 179.24 179.34 1x3k h SER 8 N 0.88 1.04 0.28 6.45 4.64 -2.00 -2.32 113.55 122.53 1x3k h SER 8 Ca 0.39 -0.33 -0.11 0.00 -0.47 0.00 0.00 61.79 61.27 1x3k h SER 8 Cb 0.34 -0.28 -0.01 0.00 -0.31 0.00 0.00 62.40 62.14 1x3k h SER 8 CO -0.15 1.12 -0.45 -0.33 -0.87 0.00 0.00 176.83 176.14 1x3k h GLU 9 N 0.94 0.22 -0.63 4.77 5.08 -1.65 -1.98 114.58 121.33 1x3k h GLU 9 Ca 0.16 -0.11 -0.02 0.00 -1.00 0.00 0.00 59.36 58.39 1x3k h GLU 9 Cb 0.61 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.84 1x3k h GLU 9 CO 0.04 0.63 0.32 0.93 -1.00 0.00 0.00 179.01 179.93 1x3k h GLU 10 N 0.18 0.89 -0.65 2.33 5.08 -0.67 -0.29 114.58 121.44 1x3k h GLU 10 Ca 0.01 -0.12 -0.08 0.00 -1.00 0.00 0.00 59.36 58.18 1x3k h GLU 10 Cb 0.87 -0.17 -0.03 0.00 0.50 0.00 0.00 28.75 29.93 1x3k h GLU 10 CO 0.07 0.70 0.10 -0.22 -1.00 0.00 0.00 179.01 178.66 1x3k h LYS 11 N 0.86 1.08 -0.84 2.33 3.64 -1.12 -1.30 116.57 121.22 1x3k h LYS 11 Ca 0.22 -0.29 -0.03 0.00 -1.27 0.00 0.00 60.65 59.29 1x3k h LYS 11 Cb 0.08 -0.13 -0.04 0.00 -0.41 0.00 0.00 32.23 31.73 1x3k h LYS 11 CO -0.03 0.99 0.42 -0.07 -2.27 0.00 0.00 179.45 178.49 1x3k h LEU 12 N 1.01 1.09 -0.27 5.20 3.38 -0.79 0.14 115.31 125.06 1x3k h LEU 12 Ca 0.20 -0.13 -0.04 0.00 0.09 0.00 0.00 57.88 58.00 1x3k h LEU 12 Cb 0.44 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1x3k h LEU 12 CO 0.01 0.91 0.01 0.58 0.09 0.00 0.00 178.44 180.04 1x3k h VAL 13 N 1.19 1.25 -0.50 1.22 2.07 -0.73 0.94 116.25 121.68 1x3k h VAL 13 Ca 0.29 -0.88 0.01 0.00 0.82 0.00 0.00 66.70 66.94 1x3k h VAL 13 Cb 0.10 1.29 -0.03 0.00 -1.52 0.00 0.00 31.29 31.13 1x3k h VAL 13 CO -0.04 0.28 0.32 0.03 0.02 0.00 0.00 177.57 178.18 1x3k h ARG 14 N 0.26 0.63 -0.43 1.57 3.08 -0.95 -1.13 114.38 117.41 1x3k h ARG 14 Ca 0.08 -0.04 -0.11 0.00 0.07 0.00 0.00 59.98 59.99 1x3k h ARG 14 Cb 0.40 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 30.29 1x3k h ARG 14 CO 0.01 0.42 -0.15 -0.44 -1.07 0.00 0.00 179.97 178.73 1x3k h ASP 15 N 0.65 0.82 -0.51 7.04 3.32 -0.83 -1.08 116.42 125.83 1x3k h ASP 15 Ca 0.19 -0.27 -0.04 0.00 0.02 0.00 0.00 57.03 56.93 1x3k h ASP 15 Cb -0.04 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 39.26 1x3k h ASP 15 CO -0.06 0.97 0.17 0.00 -1.72 0.00 0.00 179.24 178.61 1x3k h ALA 16 N 1.10 1.26 0.00 3.45 0.00 -0.35 -2.79 119.26 121.92 1x3k h ALA 16 Ca 0.11 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1x3k h ALA 16 Cb 0.66 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1x3k h ALA 16 CO 0.05 0.53 -0.44 2.35 0.00 0.00 0.00 179.25 181.74 1x3k h TRP 17 N 0.82 0.00 -0.82 0.00 2.91 -1.01 -3.40 115.95 114.46 1x3k h TRP 17 Ca 0.19 0.00 0.15 0.00 1.13 0.00 0.00 58.89 60.36 1x3k h TRP 17 Cb 0.24 0.00 -0.15 0.00 -0.51 0.00 0.00 29.16 28.74 1x3k h TRP 17 CO 0.01 0.00 -0.27 0.00 -1.03 0.00 0.00 178.44 177.16 1x3k h ALA 18 N 2.26 0.36 -0.71 2.65 0.00 -0.91 0.16 119.26 123.07 1x3k h ALA 18 Ca 0.00 0.29 0.08 0.00 0.00 0.00 0.00 54.91 55.27 1x3k h ALA 18 Cb 0.87 0.74 -0.06 0.00 0.00 0.00 0.00 17.79 19.33 1x3k h ALA 18 CO 0.00 -0.50 0.38 -1.35 0.00 0.00 0.00 179.25 177.79 1x3k h PRO 19 N -0.03 0.65 -0.26 0.00 0.11 -1.78 -1.12 132.00 129.57 1x3k h PRO 19 Ca 0.36 -0.04 -0.19 0.00 0.11 0.00 0.00 66.00 66.24 1x3k h PRO 19 Cb 0.60 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 31.56 1x3k h PRO 19 CO -0.85 0.43 -0.59 0.82 -0.21 0.00 0.00 178.00 177.61 1x3k h ILE 20 N 0.67 1.28 -0.64 4.15 2.04 -1.41 -3.04 117.51 120.56 1x3k h ILE 20 Ca 0.34 -1.77 0.05 0.00 1.00 0.00 0.00 64.86 64.48 1x3k h ILE 20 Cb 0.29 1.69 -0.04 0.00 -0.74 0.00 0.00 36.82 38.02 1x3k h ILE 20 CO -0.23 0.58 0.43 -0.74 0.00 0.00 0.00 178.15 178.18 1x3k h HIS 21 N 0.64 0.67 0.00 1.37 2.76 -0.16 0.45 115.15 120.88 1x3k h HIS 21 Ca 0.00 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.19 1x3k h HIS 21 Cb 1.20 -0.22 0.00 0.00 1.55 0.00 0.00 27.41 29.93 1x3k h HIS 21 CO 0.07 0.37 0.00 0.41 -1.30 0.00 0.00 177.93 177.48 1x3k n GLY 22 N -1.46 -1.30 2.48 5.26 0.00 -0.48 -3.74 105.19 105.95 1x3k n GLY 22 Ca 0.09 -0.09 -0.13 0.00 0.00 0.00 0.00 46.02 45.88 1x3k n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1x3k n ASP 23 N -1.46 -0.92 0.14 1.61 2.03 -0.35 -5.02 116.55 112.58 1x3k n ASP 23 Ca 0.07 -3.37 -0.14 0.00 0.52 0.00 0.00 54.79 51.87 1x3k n ASP 23 Cb 0.27 0.76 -0.08 0.00 -0.72 0.00 0.00 41.12 41.35 1x3k n ASP 23 CO 0.00 0.00 0.00 0.25 -1.92 0.00 0.00 177.20 175.53 1x3k h LEU 24 N 3.05 -0.23 -0.46 -2.67 5.85 -1.06 -1.13 115.31 118.65 1x3k h LEU 24 Ca -0.01 -0.03 -0.08 0.00 0.84 0.00 0.00 57.88 58.60 1x3k h LEU 24 Cb 1.04 0.06 -0.02 0.00 0.37 0.00 0.00 40.66 42.11 1x3k h LEU 24 CO 0.30 -0.12 -0.01 -0.61 -0.34 0.00 0.00 178.44 177.66 1x3k h GLN 25 N -0.33 0.83 -0.31 1.25 5.75 -1.93 -0.41 115.11 119.95 1x3k h GLN 25 Ca -0.03 -0.27 -0.01 0.00 -0.15 0.00 0.00 58.65 58.20 1x3k h GLN 25 Cb 0.26 -0.07 -0.01 0.00 1.07 0.00 0.00 27.48 28.72 1x3k h GLN 25 CO 0.05 0.89 0.17 0.78 -2.65 0.00 0.00 178.83 178.07 1x3k h GLY 26 N 0.68 0.47 0.95 2.39 0.00 -1.94 -0.58 103.07 105.03 1x3k h GLY 26 Ca 0.13 -0.21 -0.01 0.00 0.00 0.00 0.00 47.33 47.24 1x3k h GLY 26 CO 0.03 0.20 0.15 -0.84 0.00 0.00 0.00 176.54 176.08 1x3k h THR 27 N 0.39 1.14 -0.30 4.70 2.02 -1.13 -2.48 112.91 117.25 1x3k h THR 27 Ca 0.11 -0.39 0.06 0.00 0.77 0.00 0.00 66.41 66.96 1x3k h THR 27 Cb 0.06 0.85 -0.06 0.00 -1.74 0.00 0.00 68.15 67.26 1x3k h THR 27 CO -0.02 0.15 -0.09 0.00 0.37 0.00 0.00 175.52 175.93 1x3k h ALA 28 N 1.02 0.17 -0.67 6.16 0.00 -0.77 0.58 119.26 125.76 1x3k h ALA 28 Ca 0.10 0.12 0.04 0.00 0.00 0.00 0.00 54.91 55.17 1x3k h ALA 28 Cb 0.09 0.26 -0.05 0.00 0.00 0.00 0.00 17.79 18.09 1x3k h ALA 28 CO -0.01 -0.48 0.40 -0.91 0.00 0.00 0.00 179.25 178.24 1x3k h ASN 29 N -0.03 0.63 0.02 0.00 2.35 -0.94 -0.42 115.58 117.19 1x3k h ASN 29 Ca 0.15 0.01 -0.00 0.00 -0.55 0.00 0.00 56.30 55.91 1x3k h ASN 29 Cb 0.25 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 38.50 1x3k h ASN 29 CO -0.32 0.42 -0.01 0.74 -1.65 0.00 0.00 177.43 176.61 1x3k h THR 30 N 0.76 1.28 -0.57 2.81 2.02 -0.95 -2.06 112.91 116.20 1x3k h THR 30 Ca 0.28 -0.92 -0.02 0.00 0.77 0.00 0.00 66.41 66.52 1x3k h THR 30 Cb 0.09 1.90 -0.03 0.00 -1.74 0.00 0.00 68.15 68.37 1x3k h THR 30 CO -0.14 0.24 0.28 0.58 0.37 0.00 0.00 175.52 176.85 1x3k h VAL 31 N -0.42 1.20 -0.72 3.16 2.07 -0.80 0.18 116.25 120.93 1x3k h VAL 31 Ca -0.00 -0.57 -0.06 0.00 0.82 0.00 0.00 66.70 66.88 1x3k h VAL 31 Cb 0.40 0.53 -0.03 0.00 -1.52 0.00 0.00 31.29 30.68 1x3k h VAL 31 CO 0.00 0.23 0.20 0.15 0.02 0.00 0.00 177.57 178.17 1x3k h PHE 32 N 0.77 1.19 -0.12 1.57 3.57 -1.12 0.74 116.94 123.52 1x3k h PHE 32 Ca 0.20 -0.13 -0.01 0.00 3.53 0.00 0.00 57.97 61.55 1x3k h PHE 32 Cb 0.11 -0.34 -0.01 0.00 2.79 0.00 0.00 35.95 38.51 1x3k h PHE 32 CO -0.00 0.95 0.04 -0.92 -2.23 0.00 0.00 178.31 176.15 1x3k h TYR 33 N 1.08 0.20 -0.43 0.41 3.20 -1.04 -1.30 116.97 119.08 1x3k h TYR 33 Ca 0.23 -0.02 -0.01 0.00 3.14 0.00 0.00 58.73 62.07 1x3k h TYR 33 Cb 0.34 -0.06 -0.02 0.00 1.54 0.00 0.00 36.73 38.53 1x3k h TYR 33 CO 0.03 0.32 0.22 -0.91 -1.64 0.00 0.00 178.16 176.17 1x3k h ASN 34 N 0.02 0.53 -0.02 -2.11 2.35 -0.70 -0.02 115.58 115.63 1x3k h ASN 34 Ca 0.04 -0.04 -0.00 0.00 -0.55 0.00 0.00 56.30 55.75 1x3k h ASN 34 Cb 0.21 -0.13 -0.00 0.00 0.05 0.00 0.00 38.32 38.45 1x3k h ASN 34 CO -0.00 0.45 0.00 0.22 -1.65 0.00 0.00 177.43 176.45 1x3k h TYR 35 N 0.60 0.03 0.00 1.19 3.20 -0.58 -0.97 116.97 120.43 1x3k h TYR 35 Ca 0.15 -0.00 -0.04 0.00 3.14 0.00 0.00 58.73 61.98 1x3k h TYR 35 Cb 0.05 -0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.31 1x3k h TYR 35 CO 0.00 0.28 -0.18 -0.07 -1.64 0.00 0.00 178.16 176.55 1x3k h LEU 36 N -0.23 0.00 0.24 2.82 3.38 -0.88 -0.23 115.31 120.41 1x3k h LEU 36 Ca 0.00 0.00 -0.33 0.00 0.09 0.00 0.00 57.88 57.64 1x3k h LEU 36 Cb 0.27 0.00 0.04 0.00 0.09 0.00 0.00 40.66 41.05 1x3k h LEU 36 CO 0.00 0.18 -1.46 0.50 0.09 0.00 0.00 178.44 177.75 1x3k h LYS 37 N 0.00 0.52 0.02 1.13 3.64 -0.88 -2.67 116.57 118.33 1x3k h LYS 37 Ca -0.00 -0.88 -0.22 0.00 -1.27 0.00 0.00 60.65 58.28 1x3k h LYS 37 Cb 0.66 0.33 -0.01 0.00 -0.41 0.00 0.00 32.23 32.80 1x3k h LYS 37 CO 0.02 1.42 -0.95 -0.22 -2.27 0.00 0.00 179.45 177.45 1x3k h LYS 38 N 0.14 0.26 -2.16 1.90 3.64 -1.05 -3.36 116.57 115.93 1x3k h LYS 38 Ca -0.25 -0.30 -0.59 0.00 -1.27 0.00 0.00 60.65 58.24 1x3k h LYS 38 Cb 2.16 0.09 -0.41 0.00 -0.41 0.00 0.00 32.23 33.66 1x3k h LYS 38 CO 0.27 1.04 -0.77 0.66 -2.27 0.00 0.00 179.45 178.37 1x3k n TYR 39 N -3.65 2.18 0.26 1.91 4.01 -0.11 -4.97 117.16 116.78 1x3k n TYR 39 Ca -0.05 -3.94 0.18 0.00 -0.16 0.00 0.00 57.90 53.93 1x3k n TYR 39 Cb 0.85 -0.47 0.87 0.00 -0.31 0.00 0.00 39.34 40.28 1x3k n TYR 39 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1x3k h PRO 40 N 4.19 0.00 0.00 -0.72 0.13 -1.64 -2.34 132.00 131.62 1x3k h PRO 40 Ca 0.16 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.28 1x3k h PRO 40 Cb 0.74 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.87 1x3k h PRO 40 CO 0.70 0.00 -0.05 0.66 -0.23 0.00 0.00 178.00 179.08 1x3k h SER 41 N 0.00 0.00 1.32 1.44 4.64 -1.93 -2.45 113.55 116.57 1x3k h SER 41 Ca 0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.38 1x3k h SER 41 Cb 0.59 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.68 1x3k h SER 41 CO -0.00 0.05 0.00 0.78 -0.87 0.00 0.00 176.83 176.79 1x3k h ASN 42 N 0.00 0.00 -0.81 4.97 4.21 -1.76 -3.26 115.58 118.93 1x3k h ASN 42 Ca -0.00 0.00 -0.01 0.00 1.21 0.00 0.00 56.30 57.50 1x3k h ASN 42 Cb 0.12 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 37.28 1x3k h ASN 42 CO 0.01 0.00 0.47 -0.61 -1.29 0.00 0.00 177.43 176.01 1x3k h GLN 43 N 0.00 1.11 0.00 0.81 4.15 -1.64 -1.89 115.11 117.65 1x3k h GLN 43 Ca 0.00 -0.11 -0.00 0.00 0.77 0.00 0.00 58.65 59.31 1x3k h GLN 43 Cb 0.66 -0.23 -0.00 0.00 0.21 0.00 0.00 27.48 28.12 1x3k h GLN 43 CO 0.00 0.80 -0.02 -0.44 -1.93 0.00 0.00 178.83 177.24 1x3k h ASP 44 N 1.13 0.00 0.36 -0.69 3.32 -1.76 -1.91 116.42 116.86 1x3k h ASP 44 Ca 0.29 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 57.29 1x3k h ASP 44 Cb -0.01 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.53 1x3k h ASP 44 CO -0.05 0.02 -0.25 0.11 -1.72 0.00 0.00 179.24 177.34 1x3k h LYS 45 N 0.00 0.00 -4.88 3.56 1.79 -1.53 -3.36 116.57 112.15 1x3k h LYS 45 Ca -0.00 0.00 -0.69 0.00 -2.18 0.00 0.00 60.65 57.78 1x3k h LYS 45 Cb 0.21 0.00 -0.18 0.00 -1.58 0.00 0.00 32.23 30.68 1x3k h LYS 45 CO 0.00 0.25 0.33 -0.06 -1.08 0.00 0.00 179.45 178.90 1x3k s PHE 46 N -4.27 2.98 0.55 -1.35 0.08 -0.72 -4.93 117.98 110.33 1x3k s PHE 46 Ca -0.03 -0.99 0.34 0.00 0.12 0.00 0.00 56.93 56.38 1x3k s PHE 46 Cb 0.14 -4.12 1.50 0.00 -0.57 0.00 0.00 43.02 39.98 1x3k s PHE 46 CO 0.68 -1.40 1.82 0.93 -0.10 0.00 0.00 175.22 177.15 1x3k h GLU 47 N 9.15 0.00 0.00 0.44 4.39 -1.82 0.14 114.58 126.87 1x3k h GLU 47 Ca -0.20 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.50 1x3k h GLU 47 Cb 1.07 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.72 1x3k h GLU 47 CO 1.10 0.00 -0.00 1.79 -1.16 0.00 0.00 179.01 180.74 1x3k h THR 48 N 0.00 0.00 0.00 1.13 1.35 -1.92 -3.25 112.91 110.23 1x3k h THR 48 Ca 0.48 -0.74 0.00 0.00 -0.55 0.00 0.00 66.41 65.60 1x3k h THR 48 Cb 2.01 1.74 0.00 0.00 -1.73 0.00 0.00 68.15 70.17 1x3k h THR 48 CO -0.01 0.00 -1.68 0.18 -0.25 0.00 0.00 175.52 173.76 1x3k n LEU 49 N -2.69 0.19 -4.71 3.87 4.77 0.38 -4.99 117.00 113.83 1x3k n LEU 49 Ca 0.05 -0.11 -0.43 0.00 -0.03 0.00 0.00 56.01 55.49 1x3k n LEU 49 Cb 0.48 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.54 1x3k n LEU 49 CO 0.32 0.05 1.24 1.17 -1.33 0.00 0.00 177.39 178.84 1x3k n LYS 50 N -2.03 2.52 -0.49 3.23 4.81 -0.57 -2.91 118.16 122.73 1x3k n LYS 50 Ca -0.02 0.90 0.00 0.00 -0.87 0.00 0.00 58.31 58.32 1x3k n LYS 50 Cb 0.47 -2.68 0.00 0.00 0.02 0.00 0.00 35.03 32.83 1x3k n LYS 50 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1x3k n GLY 51 N 2.94 0.75 3.34 3.14 0.00 -1.26 -5.04 105.19 109.06 1x3k n GLY 51 Ca 0.13 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.87 1x3k n GLY 51 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1x3k s HIS 52 N -2.84 2.12 0.36 1.61 3.76 -1.15 -5.11 115.29 114.04 1x3k s HIS 52 Ca 0.00 -0.39 -0.28 0.00 -0.15 0.00 0.00 55.06 54.24 1x3k s HIS 52 Cb 0.00 -1.17 -0.10 0.00 1.11 0.00 0.00 32.58 32.41 1x3k s HIS 52 CO 0.00 0.25 1.37 -2.14 -0.85 0.00 0.00 174.74 173.37 1x3k s PRO 53 N -1.83 4.20 0.21 8.40 0.02 -1.26 -4.87 135.00 139.87 1x3k s PRO 53 Ca 0.11 2.33 -0.09 0.00 0.02 0.00 0.00 61.00 63.38 1x3k s PRO 53 Cb -0.10 -2.98 0.31 0.00 0.02 0.00 0.00 34.50 31.75 1x3k s PRO 53 CO 0.05 -0.36 1.74 1.25 -0.33 0.00 0.00 177.00 179.34 1x3k h LEU 54 N 3.13 0.22 -0.99 -5.54 5.85 -1.99 0.01 115.31 116.01 1x3k h LEU 54 Ca -0.50 0.08 0.00 0.00 0.84 0.00 0.00 57.88 58.31 1x3k h LEU 54 Cb 1.23 0.07 0.00 0.00 0.37 0.00 0.00 40.66 42.33 1x3k h LEU 54 CO 0.64 0.13 0.00 0.47 -0.34 0.00 0.00 178.44 179.34 1x3k n ASP 55 N -5.00 0.61 0.09 1.25 8.00 -1.26 -1.42 116.55 118.82 1x3k n ASP 55 Ca 0.10 0.70 -0.23 0.00 0.71 0.00 0.00 54.79 56.06 1x3k n ASP 55 Cb 0.30 -0.81 -0.15 0.00 -0.02 0.00 0.00 41.12 40.44 1x3k n ASP 55 CO 0.00 0.00 0.00 -0.08 -0.39 0.00 0.00 177.20 176.73 1x3k h GLU 56 N 0.00 0.43 0.00 -1.24 4.81 -1.36 -3.37 114.58 113.84 1x3k h GLU 56 Ca 0.00 -0.73 0.00 0.00 -0.13 0.00 0.00 59.36 58.50 1x3k h GLU 56 Cb 0.21 0.27 0.00 0.00 0.63 0.00 0.00 28.75 29.86 1x3k h GLU 56 CO 0.00 1.35 -0.66 -0.39 -0.73 0.00 0.00 179.01 178.58 1x3k h VAL 57 N 0.07 0.00 -0.36 0.32 -1.51 -1.07 -3.37 116.25 110.34 1x3k h VAL 57 Ca -0.31 -0.86 0.10 0.00 -1.23 0.00 0.00 66.70 64.40 1x3k h VAL 57 Cb 2.08 1.50 -0.01 0.00 -2.13 0.00 0.00 31.29 32.73 1x3k h VAL 57 CO 0.20 0.00 0.29 0.07 -1.23 0.00 0.00 177.57 176.90 1x3k h LYS 58 N 0.00 0.00 -0.43 5.19 2.10 -1.41 -1.40 116.57 120.63 1x3k h LYS 58 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1x3k h LYS 58 Cb 0.93 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.26 1x3k h LYS 58 CO 0.00 0.00 0.00 -0.25 -2.00 0.00 0.00 179.45 177.20 1x3k n ASP 59 N -4.17 3.03 -4.87 7.07 8.00 -1.26 -4.71 116.55 119.63 1x3k n ASP 59 Ca 0.06 -1.94 -0.31 0.00 0.71 0.00 0.00 54.79 53.30 1x3k n ASP 59 Cb 0.47 -0.28 -0.05 0.00 -0.02 0.00 0.00 41.12 41.24 1x3k n ASP 59 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1x3k s THR 60 N -1.44 4.80 0.28 -3.53 -4.23 -0.53 -4.97 115.64 106.02 1x3k s THR 60 Ca 0.38 0.67 -0.03 0.00 -1.18 0.00 0.00 61.69 61.53 1x3k s THR 60 Cb 0.21 -3.65 0.26 0.00 1.34 0.00 0.00 72.50 70.66 1x3k s THR 60 CO 0.29 -0.26 1.96 0.00 -0.54 0.00 0.00 174.62 176.07 1x3k h ALA 61 N 2.02 1.37 -0.42 3.99 0.00 -1.92 -2.25 119.26 122.04 1x3k h ALA 61 Ca -0.47 -0.06 0.04 0.00 0.00 0.00 0.00 54.91 54.42 1x3k h ALA 61 Cb 1.18 -0.36 -0.04 0.00 0.00 0.00 0.00 17.79 18.56 1x3k h ALA 61 CO 0.66 0.59 0.18 -0.97 0.00 0.00 0.00 179.25 179.71 1x3k h ASN 62 N 1.21 0.22 -0.40 0.00 -0.73 -1.93 0.41 115.58 114.36 1x3k h ASN 62 Ca 0.33 0.04 -0.02 0.00 1.87 0.00 0.00 56.30 58.52 1x3k h ASN 62 Cb -0.14 0.00 -0.02 0.00 0.27 0.00 0.00 38.32 38.44 1x3k h ASN 62 CO -0.07 0.16 0.18 0.15 -0.37 0.00 0.00 177.43 177.49 1x3k h PHE 63 N 0.36 0.58 -0.24 0.67 3.57 -1.69 -2.38 116.94 117.81 1x3k h PHE 63 Ca 0.19 -0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.59 1x3k h PHE 63 Cb 0.15 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 38.69 1x3k h PHE 63 CO -0.13 0.49 -0.17 0.87 -2.23 0.00 0.00 178.31 177.14 1x3k h LYS 64 N 0.50 0.41 -0.37 1.11 1.57 -0.81 -1.84 116.57 117.14 1x3k h LYS 64 Ca 0.14 -0.12 -0.06 0.00 -1.87 0.00 0.00 60.65 58.74 1x3k h LYS 64 Cb 0.14 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.39 1x3k h LYS 64 CO -0.02 0.57 0.02 1.25 -0.57 0.00 0.00 179.45 180.71 1x3k h LEU 65 N 0.38 0.63 0.12 2.94 7.12 0.03 -0.33 115.31 126.21 1x3k h LEU 65 Ca 0.07 -0.30 -0.01 0.00 0.13 0.00 0.00 57.88 57.78 1x3k h LEU 65 Cb 0.52 -0.17 0.00 0.00 -0.53 0.00 0.00 40.66 40.48 1x3k h LEU 65 CO 0.03 0.77 -0.06 0.40 -0.13 0.00 0.00 178.44 179.46 1x3k h ILE 66 N 0.47 0.94 -0.90 4.05 2.04 -1.17 0.27 117.51 123.20 1x3k h ILE 66 Ca 0.11 -0.21 0.05 0.00 1.00 0.00 0.00 64.86 65.81 1x3k h ILE 66 Cb 0.44 1.08 -0.06 0.00 -0.74 0.00 0.00 36.82 37.53 1x3k h ILE 66 CO 0.02 0.05 0.58 0.00 0.00 0.00 0.00 178.15 178.79 1x3k h ALA 67 N 0.61 1.23 -0.41 1.87 0.00 -1.30 -2.13 119.26 119.14 1x3k h ALA 67 Ca -0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1x3k h ALA 67 Cb 0.21 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 1x3k h ALA 67 CO 0.03 0.37 0.06 0.78 0.00 0.00 0.00 179.25 180.49 1x3k h GLY 68 N 1.07 0.74 1.48 0.00 0.00 -0.70 -2.19 103.07 103.47 1x3k h GLY 68 Ca 0.38 -0.50 -0.05 0.00 0.00 0.00 0.00 47.33 47.16 1x3k h GLY 68 CO -0.15 0.46 0.06 3.21 0.00 0.00 0.00 176.54 180.13 1x3k h ARG 69 N 0.54 0.65 0.20 4.80 3.08 -0.61 0.13 114.38 123.17 1x3k h ARG 69 Ca 0.12 -0.13 -0.01 0.00 0.07 0.00 0.00 59.98 60.03 1x3k h ARG 69 Cb 0.39 -0.10 0.00 0.00 0.08 0.00 0.00 29.97 30.34 1x3k h ARG 69 CO 0.01 0.63 -0.09 0.82 -1.07 0.00 0.00 179.97 180.26 1x3k h ILE 70 N 0.63 0.89 0.00 2.04 2.04 -1.24 -2.87 117.51 119.00 1x3k h ILE 70 Ca 0.14 -0.46 -0.03 0.00 1.00 0.00 0.00 64.86 65.51 1x3k h ILE 70 Cb 0.30 1.16 -0.00 0.00 -0.74 0.00 0.00 36.82 37.54 1x3k h ILE 70 CO 0.00 0.10 -0.15 -0.26 0.00 0.00 0.00 178.15 177.85 1x3k h PHE 71 N -0.49 0.00 -0.39 1.37 -1.00 -1.19 -2.42 116.94 112.82 1x3k h PHE 71 Ca -0.03 0.00 -0.11 0.00 2.81 0.00 0.00 57.97 60.65 1x3k h PHE 71 Cb 0.37 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.92 1x3k h PHE 71 CO 0.00 0.15 -0.19 1.15 -1.61 0.00 0.00 178.31 177.81 1x3k h THR 72 N 0.00 1.27 -0.38 -1.55 2.02 -0.85 0.30 112.91 113.72 1x3k h THR 72 Ca -0.00 -1.28 -0.04 0.00 0.77 0.00 0.00 66.41 65.85 1x3k h THR 72 Cb 0.50 1.17 -0.02 0.00 -1.74 0.00 0.00 68.15 68.07 1x3k h THR 72 CO 0.02 0.43 0.07 0.40 0.37 0.00 0.00 175.52 176.81 1x3k h ILE 73 N 0.67 1.23 -0.57 3.11 1.08 -1.21 -0.39 117.51 121.43 1x3k h ILE 73 Ca 0.10 -0.81 -0.05 0.00 -0.39 0.00 0.00 64.86 63.70 1x3k h ILE 73 Cb 0.69 1.04 -0.03 0.00 -3.07 0.00 0.00 36.82 35.46 1x3k h ILE 73 CO 0.05 0.28 0.14 -0.26 -0.69 0.00 0.00 178.15 177.67 1x3k h PHE 74 N 0.46 0.91 -0.62 1.37 0.04 -1.33 -0.27 116.94 117.50 1x3k h PHE 74 Ca 0.12 -0.09 -0.03 0.00 2.80 0.00 0.00 57.97 60.77 1x3k h PHE 74 Cb 0.34 -0.26 -0.03 0.00 2.20 0.00 0.00 35.95 38.20 1x3k h PHE 74 CO 0.02 0.76 0.27 0.22 -0.60 0.00 0.00 178.31 178.98 1x3k h ASP 75 N 0.84 0.84 0.81 2.17 3.58 -0.58 -1.20 116.42 122.88 1x3k h ASP 75 Ca 0.18 -0.15 -0.06 0.00 0.42 0.00 0.00 57.03 57.42 1x3k h ASP 75 Cb 0.31 -0.22 -0.01 0.00 1.72 0.00 0.00 39.33 41.13 1x3k h ASP 75 CO -0.00 0.76 -0.29 0.78 -2.88 0.00 0.00 179.24 177.61 1x3k h ASN 76 N 0.86 0.00 -0.22 2.28 2.35 -0.59 -1.23 115.58 119.03 1x3k h ASN 76 Ca 0.21 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.83 1x3k h ASN 76 Cb 0.17 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.54 1x3k h ASN 76 CO -0.02 0.29 -0.35 0.00 -1.65 0.00 0.00 177.43 175.70 1x3k h VAL 78 N 0.32 1.24 -0.48 0.00 2.07 -0.99 -0.78 116.25 117.63 1x3k h VAL 78 Ca 0.02 -0.84 0.03 0.00 0.82 0.00 0.00 66.70 66.73 1x3k h VAL 78 Cb 0.94 0.54 -0.03 0.00 -1.52 0.00 0.00 31.29 31.22 1x3k h VAL 78 CO 0.08 0.32 0.32 0.11 0.02 0.00 0.00 177.57 178.42 1x3k h LYS 79 N 0.95 0.55 -0.50 1.57 1.57 -1.07 -2.12 116.57 117.52 1x3k h LYS 79 Ca 0.21 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.93 1x3k h LYS 79 Cb 0.28 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.45 1x3k h LYS 79 CO -0.01 0.37 0.03 0.09 -0.57 0.00 0.00 179.45 179.36 1x3k n ASN 80 N -4.47 5.06 0.31 0.86 4.13 -0.63 -4.59 115.26 115.94 1x3k n ASN 80 Ca 0.05 -3.01 0.19 0.00 1.68 0.00 0.00 54.58 53.48 1x3k n ASN 80 Cb 0.12 -0.65 1.04 0.00 -1.54 0.00 0.00 39.78 38.75 1x3k n ASN 80 CO 0.00 0.00 0.00 1.62 0.28 0.00 0.00 177.26 179.16 1x3k h VAL 81 N 3.16 0.28 -0.17 2.41 3.04 -0.47 -0.99 116.25 123.52 1x3k h VAL 81 Ca 0.04 -0.06 0.00 0.00 -1.01 0.00 0.00 66.70 65.67 1x3k h VAL 81 Cb 1.87 1.04 0.00 0.00 -2.01 0.00 0.00 31.29 32.19 1x3k h VAL 81 CO 0.45 0.01 0.00 0.61 -1.01 0.00 0.00 177.57 177.62 1x3k n GLY 82 N -1.12 0.98 2.70 3.17 0.00 -1.26 -4.69 105.19 104.96 1x3k n GLY 82 Ca -0.03 -0.63 -0.30 0.00 0.00 0.00 0.00 46.02 45.07 1x3k n GLY 82 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1x3k s ASN 83 N -1.76 3.78 0.22 1.61 3.84 -0.37 -5.02 114.94 117.24 1x3k s ASN 83 Ca 0.34 -2.07 -0.08 0.00 0.21 0.00 0.00 52.86 51.26 1x3k s ASN 83 Cb 0.21 -0.88 0.33 0.00 -0.55 0.00 0.00 41.25 40.36 1x3k s ASN 83 CO 0.30 -0.35 1.74 0.44 -2.79 0.00 0.00 177.10 176.44 1x3k h ASP 84 N 7.47 0.22 -0.62 -4.21 3.32 -1.84 0.23 116.42 120.98 1x3k h ASP 84 Ca -0.07 0.09 -0.03 0.00 0.02 0.00 0.00 57.03 57.04 1x3k h ASP 84 Cb 0.98 0.08 -0.03 0.00 0.22 0.00 0.00 39.33 40.58 1x3k h ASP 84 CO 0.45 0.11 0.28 0.11 -1.72 0.00 0.00 179.24 178.48 1x3k h LYS 85 N 0.41 0.91 -0.50 3.56 1.79 -1.92 0.12 116.57 120.93 1x3k h LYS 85 Ca 0.34 -0.15 -0.08 0.00 -2.18 0.00 0.00 60.65 58.58 1x3k h LYS 85 Cb 0.46 -0.16 -0.02 0.00 -1.58 0.00 0.00 32.23 30.93 1x3k h LYS 85 CO -0.35 0.75 0.00 0.78 -1.08 0.00 0.00 179.45 179.55 1x3k h GLY 86 N 0.86 0.95 0.96 3.86 0.00 -1.66 -0.02 103.07 108.02 1x3k h GLY 86 Ca 0.21 -0.70 0.01 0.00 0.00 0.00 0.00 47.33 46.85 1x3k h GLY 86 CO -0.02 0.64 0.07 -2.75 0.00 0.00 0.00 176.54 174.48 1x3k h PHE 87 N 0.74 0.14 -0.76 5.60 3.57 -0.29 -2.06 116.94 123.89 1x3k h PHE 87 Ca 0.14 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.62 1x3k h PHE 87 Cb 0.52 -0.04 -0.04 0.00 2.79 0.00 0.00 35.95 39.18 1x3k h PHE 87 CO 0.04 0.08 0.37 1.96 -2.23 0.00 0.00 178.31 178.53 1x3k h GLN 88 N 0.16 1.07 -0.69 1.11 4.20 -0.57 -2.79 115.11 117.60 1x3k h GLN 88 Ca 0.05 -0.14 -0.06 0.00 0.06 0.00 0.00 58.65 58.56 1x3k h GLN 88 Cb 0.00 -0.20 -0.03 0.00 0.30 0.00 0.00 27.48 27.55 1x3k h GLN 88 CO -0.03 0.82 0.19 -0.22 -0.67 0.00 0.00 178.83 178.91 1x3k h LYS 89 N 1.07 1.10 -0.53 1.46 3.64 -0.63 0.23 116.57 122.91 1x3k h LYS 89 Ca 0.26 -0.25 0.05 0.00 -1.27 0.00 0.00 60.65 59.44 1x3k h LYS 89 Cb 0.09 -0.15 -0.05 0.00 -0.41 0.00 0.00 32.23 31.72 1x3k h LYS 89 CO -0.04 0.96 0.27 0.28 -2.27 0.00 0.00 179.45 178.65 1x3k h VAL 90 N 1.03 0.95 -0.16 2.00 2.07 -1.12 -1.18 116.25 119.85 1x3k h VAL 90 Ca 0.22 -0.18 -0.09 0.00 0.82 0.00 0.00 66.70 67.47 1x3k h VAL 90 Cb 0.35 0.39 0.00 0.00 -1.52 0.00 0.00 31.29 30.51 1x3k h VAL 90 CO -0.00 0.09 -0.27 0.40 0.02 0.00 0.00 177.57 177.81 1x3k h ILE 91 N 0.51 1.36 -0.47 4.57 2.04 -1.30 -2.83 117.51 121.39 1x3k h ILE 91 Ca 0.23 -1.51 0.07 0.00 1.00 0.00 0.00 64.86 64.65 1x3k h ILE 91 Cb 0.14 1.96 -0.06 0.00 -0.74 0.00 0.00 36.82 38.12 1x3k h ILE 91 CO -0.16 0.45 0.11 0.00 0.00 0.00 0.00 178.15 178.55 1x3k h ALA 92 N 0.57 0.53 -0.65 1.87 0.00 -0.30 0.14 119.26 121.43 1x3k h ALA 92 Ca 0.01 0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.96 1x3k h ALA 92 Cb 0.86 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.72 1x3k h ALA 92 CO 0.06 -0.29 0.21 -0.44 0.00 0.00 0.00 179.25 178.80 1x3k h ASP 93 N 0.25 0.91 1.02 0.00 3.32 -1.25 -2.70 116.42 117.97 1x3k h ASP 93 Ca 0.23 -0.15 -0.09 0.00 0.02 0.00 0.00 57.03 57.04 1x3k h ASP 93 Cb 0.28 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.58 1x3k h ASP 93 CO -0.28 0.84 -0.45 -0.03 -1.72 0.00 0.00 179.24 177.60 1x3k h MET 94 N 0.95 0.00 -0.31 3.56 1.85 -1.08 -3.28 114.93 116.62 1x3k h MET 94 Ca 0.21 0.00 -0.08 0.00 -0.61 0.00 0.00 59.70 59.22 1x3k h MET 94 Cb 0.25 0.00 -0.02 0.00 0.43 0.00 0.00 31.60 32.27 1x3k h MET 94 CO -0.01 0.45 -0.16 0.66 -0.40 0.00 0.00 176.91 177.44 1x3k h SER 95 N 0.00 0.54 -0.69 1.39 4.64 -0.40 -3.32 113.55 115.70 1x3k h SER 95 Ca -0.00 -0.16 0.09 0.00 -0.47 0.00 0.00 61.79 61.24 1x3k h SER 95 Cb 1.08 -0.14 -0.11 0.00 -0.31 0.00 0.00 62.40 62.91 1x3k h SER 95 CO 0.06 0.72 -0.51 1.23 -0.87 0.00 0.00 176.83 177.46 1x3k h GLY 96 N 0.97 -0.65 2.00 -0.77 0.00 -1.62 0.10 103.07 103.10 1x3k h GLY 96 Ca 0.08 0.67 0.00 0.00 0.00 0.00 0.00 47.33 48.08 1x3k h GLY 96 CO 0.04 -0.10 0.00 -1.05 0.00 0.00 0.00 176.54 175.43 1x3k n PRO 97 N -5.36 0.10 0.02 4.80 -0.02 -1.25 -2.29 135.00 131.01 1x3k n PRO 97 Ca 0.01 0.50 0.11 0.00 -2.02 0.00 0.00 63.50 62.10 1x3k n PRO 97 Cb 0.33 -1.77 -0.10 0.00 -0.02 0.00 0.00 33.50 31.93 1x3k n PRO 97 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 1x3k n HIS 98 N -1.98 0.26 -0.25 6.00 8.25 -0.03 -4.44 115.22 123.03 1x3k n HIS 98 Ca 0.00 0.08 0.04 0.00 -0.26 0.00 0.00 57.72 57.58 1x3k n HIS 98 Cb 0.09 -0.57 0.18 0.00 1.12 0.00 0.00 29.99 30.81 1x3k n HIS 98 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1x3k h VAL 99 N 0.00 0.69 -0.14 1.59 2.07 -0.98 -1.33 116.25 118.14 1x3k h VAL 99 Ca 0.00 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 67.36 1x3k h VAL 99 Cb 0.93 0.19 0.00 0.00 -1.52 0.00 0.00 31.29 30.89 1x3k h VAL 99 CO 0.00 0.08 0.00 0.00 0.02 0.00 0.00 177.57 177.67 1x3k n ALA 100 N -2.49 2.52 -2.48 1.67 0.00 -1.26 -4.89 120.51 113.58 1x3k n ALA 100 Ca 0.13 -0.54 -0.39 0.00 0.00 0.00 0.00 53.44 52.64 1x3k n ALA 100 Cb 0.39 -1.08 -0.05 0.00 0.00 0.00 0.00 19.45 18.70 1x3k n ALA 100 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1x3k s ARG 101 N -1.82 4.36 -1.26 0.00 0.52 -0.50 -4.97 118.95 115.28 1x3k s ARG 101 Ca 0.34 0.81 -0.14 0.00 -0.52 0.00 0.00 55.73 56.21 1x3k s ARG 101 Cb 0.19 -3.35 -0.04 0.00 0.52 0.00 0.00 34.95 32.26 1x3k s ARG 101 CO 0.28 0.33 2.27 -0.35 0.02 0.00 0.00 175.30 177.86 1x3k n PRO 102 N 2.80 2.58 -5.17 3.54 -0.04 -1.26 -4.89 135.00 132.56 1x3k n PRO 102 Ca -0.06 -2.22 -0.32 0.00 -0.04 0.00 0.00 63.50 60.87 1x3k n PRO 102 Cb 0.51 -3.02 -0.17 0.00 -0.04 0.00 0.00 33.50 30.78 1x3k n PRO 102 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1x3k s ILE 103 N 3.49 2.18 0.61 0.52 1.01 -1.26 -5.07 121.20 122.68 1x3k s ILE 103 Ca 0.53 -0.98 -0.09 0.00 0.00 0.00 0.00 60.65 60.11 1x3k s ILE 103 Cb 0.14 -1.84 -0.01 0.00 0.01 0.00 0.00 42.46 40.76 1x3k s ILE 103 CO -0.03 0.56 0.97 0.42 0.00 0.00 0.00 174.94 176.86 1x3k s THR 104 N 0.31 4.16 0.42 2.92 -4.23 -1.26 -4.96 115.64 113.00 1x3k s THR 104 Ca -0.17 0.44 0.13 0.00 -1.18 0.00 0.00 61.69 60.90 1x3k s THR 104 Cb -0.18 -3.66 0.17 0.00 1.34 0.00 0.00 72.50 70.17 1x3k s THR 104 CO 0.08 -0.79 1.95 0.45 -0.54 0.00 0.00 174.62 175.77 1x3k h HIS 105 N -0.28 0.08 -0.65 3.99 3.86 -2.00 -2.19 115.15 117.97 1x3k h HIS 105 Ca -0.45 -0.01 0.02 0.00 -1.16 0.00 0.00 60.37 58.77 1x3k h HIS 105 Cb 1.23 -0.02 -0.04 0.00 1.06 0.00 0.00 27.41 29.63 1x3k h HIS 105 CO 0.56 0.27 0.41 0.78 0.86 0.00 0.00 177.93 180.80 1x3k h GLY 106 N 0.67 0.93 0.91 2.45 0.00 -1.98 0.25 103.07 106.29 1x3k h GLY 106 Ca 0.01 -0.31 -0.00 0.00 0.00 0.00 0.00 47.33 47.03 1x3k h GLY 106 CO 0.03 0.28 0.06 1.76 0.00 0.00 0.00 176.54 178.66 1x3k h SER 107 N 0.81 0.16 -0.50 0.19 0.02 -1.78 0.15 113.55 112.60 1x3k h SER 107 Ca 0.26 -0.12 -0.01 0.00 -0.84 0.00 0.00 61.79 61.08 1x3k h SER 107 Cb -0.01 -0.04 -0.02 0.00 0.14 0.00 0.00 62.40 62.46 1x3k h SER 107 CO -0.09 0.24 0.27 1.88 -1.14 0.00 0.00 176.83 177.99 1x3k h TYR 108 N 0.08 0.70 -0.20 3.45 0.05 -1.22 -2.35 116.97 117.48 1x3k h TYR 108 Ca 0.04 -0.02 -0.09 0.00 0.05 0.00 0.00 58.73 58.71 1x3k h TYR 108 Cb 0.12 -0.22 -0.01 0.00 1.01 0.00 0.00 36.73 37.62 1x3k h TYR 108 CO -0.03 0.52 -0.28 -0.91 -1.05 0.00 0.00 178.16 176.41 1x3k h ASN 109 N 0.67 0.38 -0.16 3.88 2.35 -0.34 -2.21 115.58 120.16 1x3k h ASN 109 Ca 0.18 -0.13 -0.08 0.00 -0.55 0.00 0.00 56.30 55.72 1x3k h ASN 109 Cb 0.06 -0.10 -0.02 0.00 0.05 0.00 0.00 38.32 38.31 1x3k h ASN 109 CO -0.03 0.66 -0.14 0.44 -1.65 0.00 0.00 177.43 176.71 1x3k h ASP 110 N 0.34 0.53 -0.48 5.81 3.32 -0.40 -1.41 116.42 124.13 1x3k h ASP 110 Ca 0.05 -0.15 -0.11 0.00 0.02 0.00 0.00 57.03 56.84 1x3k h ASP 110 Cb 0.67 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 40.06 1x3k h ASP 110 CO 0.05 0.70 -0.12 0.25 -1.72 0.00 0.00 179.24 178.40 1x3k h LEU 111 N 0.50 0.95 -0.90 1.55 5.85 -1.04 -1.72 115.31 120.50 1x3k h LEU 111 Ca 0.09 -0.36 0.07 0.00 0.84 0.00 0.00 57.88 58.51 1x3k h LEU 111 Cb 0.54 -0.26 -0.06 0.00 0.37 0.00 0.00 40.66 41.24 1x3k h LEU 111 CO 0.03 1.09 0.56 -0.09 -0.34 0.00 0.00 178.44 179.69 1x3k h ARG 112 N 0.79 0.98 -0.43 1.25 2.43 -0.86 -1.78 114.38 116.76 1x3k h ARG 112 Ca 0.12 -0.06 -0.11 0.00 -0.81 0.00 0.00 59.98 59.13 1x3k h ARG 112 Cb 0.68 -0.22 -0.02 0.00 -0.42 0.00 0.00 29.97 29.99 1x3k h ARG 112 CO 0.05 0.65 -0.17 0.78 -1.51 0.00 0.00 179.97 179.77 1x3k h GLY 113 N 1.01 0.88 1.02 2.80 0.00 -0.88 -1.14 103.07 106.77 1x3k h GLY 113 Ca 0.39 -0.72 -0.06 0.00 0.00 0.00 0.00 47.33 46.95 1x3k h GLY 113 CO -0.18 0.66 0.16 -2.08 0.00 0.00 0.00 176.54 175.10 1x3k h VAL 114 N 0.72 1.25 -0.30 4.60 2.07 -0.75 -0.77 116.25 123.08 1x3k h VAL 114 Ca 0.11 -0.90 -0.01 0.00 0.82 0.00 0.00 66.70 66.72 1x3k h VAL 114 Cb 0.68 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 31.08 1x3k h VAL 114 CO 0.05 0.34 0.13 0.40 0.02 0.00 0.00 177.57 178.51 1x3k h ILE 115 N 0.91 1.16 -0.42 4.57 2.04 -1.12 -2.07 117.51 122.57 1x3k h ILE 115 Ca 0.20 -0.48 0.01 0.00 1.00 0.00 0.00 64.86 65.59 1x3k h ILE 115 Cb 0.34 0.93 -0.02 0.00 -0.74 0.00 0.00 36.82 37.32 1x3k h ILE 115 CO -0.00 0.17 0.26 0.22 0.00 0.00 0.00 178.15 178.80 1x3k h TYR 116 N 0.34 0.50 -0.50 1.37 3.20 -0.97 -2.31 116.97 118.60 1x3k h TYR 116 Ca 0.10 0.01 -0.00 0.00 3.14 0.00 0.00 58.73 61.98 1x3k h TYR 116 Cb 0.14 -0.16 -0.02 0.00 1.54 0.00 0.00 36.73 38.22 1x3k h TYR 116 CO -0.01 0.30 0.29 -0.44 -1.64 0.00 0.00 178.16 176.66 1x3k h ASP 117 N 0.54 0.60 0.75 -2.11 3.32 -0.99 -2.30 116.42 116.22 1x3k h ASP 117 Ca 0.16 -0.03 -0.09 0.00 0.02 0.00 0.00 57.03 57.09 1x3k h ASP 117 Cb -0.03 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.36 1x3k h ASP 117 CO -0.06 0.47 -0.41 0.77 -1.72 0.00 0.00 179.24 178.29 1x3k h SER 118 N 0.69 0.00 1.79 6.45 4.64 -0.84 -3.18 113.55 123.10 1x3k h SER 118 Ca 0.18 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.48 1x3k h SER 118 Cb -0.01 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.08 1x3k h SER 118 CO -0.03 0.41 -0.11 0.24 -0.87 0.00 0.00 176.83 176.46 1x3k h MET 119 N 0.00 0.00 -6.82 4.77 2.86 -1.01 -3.48 114.93 111.26 1x3k h MET 119 Ca -0.00 0.00 -0.57 0.00 -2.06 0.00 0.00 59.70 57.07 1x3k h MET 119 Cb 0.89 0.00 -0.12 0.00 0.06 0.00 0.00 31.60 32.43 1x3k h MET 119 CO 0.05 0.11 -0.94 0.72 1.06 0.00 0.00 176.91 177.91 1x3k n HIS 120 N -3.14 -1.44 -2.78 -0.22 -0.00 -1.18 -4.90 115.22 101.57 1x3k n HIS 120 Ca 0.03 0.61 -0.34 0.00 -0.00 0.00 0.00 57.72 58.03 1x3k n HIS 120 Cb 0.55 -3.18 -0.07 0.00 -0.00 0.00 0.00 29.99 27.29 1x3k n HIS 120 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1x3k s LEU 121 N -7.20 3.97 0.93 2.41 1.43 -1.26 -5.06 118.68 113.89 1x3k s LEU 121 Ca 0.06 1.73 -0.14 0.00 -1.03 0.00 0.00 54.13 54.76 1x3k s LEU 121 Cb -0.03 -4.49 0.15 0.00 0.03 0.00 0.00 46.19 41.86 1x3k s LEU 121 CO 0.95 -0.38 1.18 1.51 0.23 0.00 0.00 176.35 179.84 1x3k s ASP 122 N -2.10 3.35 0.42 2.29 1.47 -1.26 -4.72 116.67 116.12 1x3k s ASP 122 Ca 0.61 0.75 0.14 0.00 1.18 0.00 0.00 52.55 55.23 1x3k s ASP 122 Cb -0.11 -1.16 0.88 0.00 -0.34 0.00 0.00 42.92 42.20 1x3k s ASP 122 CO 0.15 -2.63 1.92 0.77 0.68 0.00 0.00 175.17 176.07 1x3k h SER 123 N -1.55 0.00 -0.06 2.11 4.64 -1.97 0.21 113.55 116.93 1x3k h SER 123 Ca -0.48 -0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 60.82 1x3k h SER 123 Cb 1.31 -0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.40 1x3k h SER 123 CO 0.55 0.26 -0.05 0.74 -0.87 0.00 0.00 176.83 177.46 1x3k h THR 124 N 0.00 1.36 -0.12 2.95 2.02 -2.00 -0.67 112.91 116.46 1x3k h THR 124 Ca -0.00 -1.15 -0.13 0.00 0.77 0.00 0.00 66.41 65.89 1x3k h THR 124 Cb 0.46 1.99 -0.01 0.00 -1.74 0.00 0.00 68.15 68.85 1x3k h THR 124 CO 0.03 0.32 -0.51 0.45 0.37 0.00 0.00 175.52 176.18 1x3k h HIS 125 N -0.28 0.39 -0.74 3.16 3.86 -1.89 -3.00 115.15 116.65 1x3k h HIS 125 Ca 0.01 -0.13 -0.06 0.00 -1.16 0.00 0.00 60.37 59.04 1x3k h HIS 125 Cb 0.53 -0.08 -0.03 0.00 1.06 0.00 0.00 27.41 28.89 1x3k h HIS 125 CO 0.08 0.77 0.24 0.78 0.86 0.00 0.00 177.93 180.66 1x3k h GLY 126 N 1.29 1.22 0.94 2.45 0.00 -0.51 0.63 103.07 109.08 1x3k h GLY 126 Ca 0.01 -0.70 -0.03 0.00 0.00 0.00 0.00 47.33 46.61 1x3k h GLY 126 CO 0.08 0.66 0.14 0.00 0.00 0.00 0.00 176.54 177.42 1x3k h ALA 127 N 1.17 0.50 -0.48 3.60 0.00 -1.04 0.51 119.26 123.51 1x3k h ALA 127 Ca 0.24 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.95 1x3k h ALA 127 Cb 0.29 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1x3k h ALA 127 CO -0.01 0.13 0.10 0.00 0.00 0.00 0.00 179.25 179.46 1x3k h ALA 128 N 0.98 0.63 -0.29 0.00 0.00 -1.37 -1.25 119.26 117.97 1x3k h ALA 128 Ca 0.13 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1x3k h ALA 128 Cb 0.22 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1x3k h ALA 128 CO -0.01 0.34 0.19 2.35 0.00 0.00 0.00 179.25 182.12 1x3k h TRP 129 N 0.66 0.37 0.00 0.00 2.91 -0.65 -2.01 115.95 117.23 1x3k h TRP 129 Ca 0.15 0.00 -0.03 0.00 1.13 0.00 0.00 58.89 60.14 1x3k h TRP 129 Cb 0.36 -0.12 -0.00 0.00 -0.51 0.00 0.00 29.16 28.88 1x3k h TRP 129 CO 0.02 0.25 -0.17 -0.91 -1.03 0.00 0.00 178.44 176.61 1x3k h ASN 130 N 0.38 0.00 -0.27 2.65 -0.26 -0.71 0.56 115.58 117.94 1x3k h ASN 130 Ca 0.11 0.00 -0.13 0.00 -0.56 0.00 0.00 56.30 55.72 1x3k h ASN 130 Cb -0.02 0.00 -0.00 0.00 -1.06 0.00 0.00 38.32 37.23 1x3k h ASN 130 CO -0.02 0.17 -0.32 0.50 -1.06 0.00 0.00 177.43 176.69 1x3k h LYS 131 N 0.00 0.69 -0.46 0.81 3.64 -0.66 0.40 116.57 120.98 1x3k h LYS 131 Ca -0.00 -0.38 -0.11 0.00 -1.27 0.00 0.00 60.65 58.89 1x3k h LYS 131 Cb 0.44 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.28 1x3k h LYS 131 CO 0.02 1.00 -0.12 1.98 -2.27 0.00 0.00 179.45 180.06 1x3k h MET 132 N 0.42 0.90 -0.22 1.90 4.05 -0.68 -1.98 114.93 119.32 1x3k h MET 132 Ca 0.04 -0.35 -0.10 0.00 -0.28 0.00 0.00 59.70 59.00 1x3k h MET 132 Cb 0.90 -0.05 -0.01 0.00 -0.80 0.00 0.00 31.60 31.64 1x3k h MET 132 CO 0.08 1.00 -0.31 0.52 0.23 0.00 0.00 176.91 178.43 1x3k h MET 133 N 0.74 0.43 -0.34 0.39 2.86 -0.85 0.14 114.93 118.30 1x3k h MET 133 Ca 0.12 -0.18 -0.08 0.00 -2.06 0.00 0.00 59.70 57.50 1x3k h MET 133 Cb 0.68 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.30 1x3k h MET 133 CO 0.05 0.70 -0.13 -0.44 1.06 0.00 0.00 176.91 178.14 1x3k h ASP 134 N 0.38 0.58 -0.35 1.22 3.32 -0.74 -0.87 116.42 119.96 1x3k h ASP 134 Ca 0.05 -0.16 -0.11 0.00 0.02 0.00 0.00 57.03 56.82 1x3k h ASP 134 Cb 0.73 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.11 1x3k h ASP 134 CO 0.06 0.74 -0.22 0.78 -1.72 0.00 0.00 179.24 178.88 1x3k h ASN 135 N 0.54 0.80 -0.09 6.45 2.35 -0.71 -1.30 115.58 123.62 1x3k h ASN 135 Ca 0.10 -0.43 0.04 0.00 -0.55 0.00 0.00 56.30 55.46 1x3k h ASN 135 Cb 0.55 -0.22 -0.05 0.00 0.05 0.00 0.00 38.32 38.65 1x3k h ASN 135 CO 0.03 1.05 -0.20 0.15 -1.65 0.00 0.00 177.43 176.82 1x3k h PHE 136 N 0.55 -0.51 0.00 1.19 3.57 -0.19 -1.70 116.94 119.86 1x3k h PHE 136 Ca 0.07 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.51 1x3k h PHE 136 Cb 0.78 0.24 -0.01 0.00 2.79 0.00 0.00 35.95 39.74 1x3k h PHE 136 CO 0.06 -0.27 -0.40 0.74 -2.23 0.00 0.00 178.31 176.21 1x3k h PHE 137 N -0.27 0.00 -0.08 0.41 0.04 -1.15 0.19 116.94 116.08 1x3k h PHE 137 Ca 0.09 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.85 1x3k h PHE 137 Cb 0.39 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.54 1x3k h PHE 137 CO -0.29 0.40 0.03 -0.92 -0.60 0.00 0.00 178.31 176.93 1x3k h TYR 138 N 0.00 0.13 -0.25 -0.55 3.20 -0.78 0.47 116.97 119.19 1x3k h TYR 138 Ca -0.00 -0.01 -0.03 0.00 3.14 0.00 0.00 58.73 61.82 1x3k h TYR 138 Cb 0.91 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 39.13 1x3k h TYR 138 CO 0.00 0.28 0.04 0.28 -1.64 0.00 0.00 178.16 177.12 1x3k h VAL 139 N -0.05 1.23 0.04 1.81 2.07 -1.18 -1.19 116.25 118.98 1x3k h VAL 139 Ca 0.03 -0.78 0.00 0.00 0.82 0.00 0.00 66.70 66.77 1x3k h VAL 139 Cb 0.21 1.26 -0.01 0.00 -1.52 0.00 0.00 31.29 31.23 1x3k h VAL 139 CO -0.00 0.25 -0.04 0.15 0.02 0.00 0.00 177.57 177.94 1x3k h PHE 140 N 0.23 -0.11 -0.27 1.57 3.57 -0.88 -0.91 116.94 120.14 1x3k h PHE 140 Ca 0.08 0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.47 1x3k h PHE 140 Cb 0.33 0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.10 1x3k h PHE 140 CO 0.02 -0.07 -0.27 1.88 -2.23 0.00 0.00 178.31 177.64 1x3k h TYR 141 N -0.10 0.61 -0.77 0.41 0.05 -0.91 -0.21 116.97 116.05 1x3k h TYR 141 Ca 0.00 -0.14 -0.04 0.00 0.05 0.00 0.00 58.73 58.60 1x3k h TYR 141 Cb 0.10 -0.15 -0.03 0.00 1.01 0.00 0.00 36.73 37.66 1x3k h TYR 141 CO -0.10 0.76 0.31 0.93 -1.05 0.00 0.00 178.16 179.02 1x3k h GLU 142 N 0.47 1.15 -0.47 4.88 4.39 -1.00 -0.81 114.58 123.20 1x3k h GLU 142 Ca 0.06 -0.21 -0.14 0.00 0.34 0.00 0.00 59.36 59.42 1x3k h GLU 142 Cb 0.72 -0.19 -0.01 0.00 -0.10 0.00 0.00 28.75 29.17 1x3k h GLU 142 CO 0.06 0.93 -0.24 0.00 -1.16 0.00 0.00 179.01 178.59 1x3k h LEU 144 N 0.85 0.08 -0.16 0.00 3.38 -0.68 -1.63 115.31 117.16 1x3k h LEU 144 Ca 0.10 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.05 1x3k h LEU 144 Cb 0.83 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.56 1x3k h LEU 144 CO 0.07 0.30 0.00 0.47 0.09 0.00 0.00 178.44 179.37 1x3k n ASP 145 N -4.26 0.24 0.00 -0.43 8.00 -0.34 -4.89 116.55 114.86 1x3k n ASP 145 Ca -0.02 -1.28 0.00 0.00 0.71 0.00 0.00 54.79 54.20 1x3k n ASP 145 Cb 0.29 -0.01 0.00 0.00 -0.02 0.00 0.00 41.12 41.38 1x3k n ASP 145 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1x3k n GLY 146 N 0.93 0.55 2.52 0.44 0.00 -0.61 -4.98 105.19 104.05 1x3k n GLY 146 Ca 0.19 -0.84 -0.23 0.00 0.00 0.00 0.00 46.02 45.14 1x3k n GLY 146 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1x3k n ARG 147 N -2.47 2.93 0.07 1.61 1.74 0.22 -4.79 116.66 115.97 1x3k n ARG 147 Ca 0.00 -4.25 0.01 0.00 -0.77 0.00 0.00 57.85 52.84 1x3k n ARG 147 Cb 0.07 -2.04 -0.05 0.00 -1.02 0.00 0.00 32.46 29.43 1x3k n ARG 147 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1x3k h SER 149 N 0.00 0.00 0.30 0.00 4.64 -1.95 -2.25 113.55 114.29 1x3k h SER 149 Ca -0.10 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.21 1x3k h SER 149 Cb 1.52 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.61 1x3k h SER 149 CO 0.06 0.00 -0.03 0.06 -0.87 0.00 0.00 176.83 176.05 1x3k h GLN 150 N 0.00 0.00 -0.01 4.77 3.07 -1.98 -1.83 115.11 119.13 1x3k h GLN 150 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1x3k h GLN 150 Cb 0.08 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.64 1x3k h GLN 150 CO 0.00 0.03 -0.42 1.19 0.09 0.00 0.00 178.83 179.72 1x3k n PHE 151 N -3.31 0.00 0.81 0.06 3.72 -0.85 -5.22 117.46 112.67 1x3k n PHE 151 Ca -0.02 0.00 0.06 0.00 -0.05 0.00 0.00 57.45 57.44 1x3k n PHE 151 Cb 0.16 -0.07 0.38 0.00 -0.94 0.00 0.00 39.48 39.02 1x3k n PHE 151 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 176.76 177.14