#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kpq n VAL 3 N 0.00 2.46 -0.01 0.00 3.14 -1.26 -4.36 118.33 118.30 1kpq n VAL 3 Ca 0.00 -2.40 0.07 0.00 -2.96 0.00 0.00 64.34 59.05 1kpq n VAL 3 Cb 0.00 -2.30 -0.11 0.00 -1.06 0.00 0.00 33.84 30.36 1kpq n VAL 3 CO 0.00 0.00 0.00 -1.20 -6.46 0.00 0.00 176.83 169.17 1kpq n SER 4 N 10.16 1.63 -0.04 6.55 7.64 -1.26 -4.38 113.62 133.91 1kpq n SER 4 Ca 0.48 0.00 -0.08 0.00 1.01 0.00 0.00 58.87 60.28 1kpq n SER 4 Cb 0.44 1.64 -0.02 0.00 -1.01 0.00 0.00 64.21 65.26 1kpq n SER 4 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 1kpq h GLU 5 N 0.00 -0.06 -0.63 1.43 4.22 -1.76 0.29 114.58 118.08 1kpq h GLU 5 Ca -0.01 0.00 -0.00 0.00 0.08 0.00 0.00 59.36 59.43 1kpq h GLU 5 Cb 0.72 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.95 1kpq h GLU 5 CO 0.00 -0.04 0.39 0.66 -2.18 0.00 0.00 179.01 177.84 1kpq h SER 6 N -0.06 0.75 -0.29 1.04 4.64 -1.95 -2.54 113.55 115.14 1kpq h SER 6 Ca 0.11 -0.05 0.03 0.00 -0.47 0.00 0.00 61.79 61.41 1kpq h SER 6 Cb 0.23 -0.19 -0.03 0.00 -0.31 0.00 0.00 62.40 62.10 1kpq h SER 6 CO -0.26 0.58 0.11 -0.61 -0.87 0.00 0.00 176.83 175.78 1kpq h GLN 7 N 0.85 0.23 -0.55 4.77 5.75 -1.51 -2.10 115.11 122.56 1kpq h GLN 7 Ca 0.23 -0.01 0.11 0.00 -0.15 0.00 0.00 58.65 58.82 1kpq h GLN 7 Cb -0.04 -0.05 -0.11 0.00 1.07 0.00 0.00 27.48 28.35 1kpq h GLN 7 CO -0.04 0.15 -0.16 1.25 -2.65 0.00 0.00 178.83 177.38 1kpq h LEU 8 N 0.24 -0.58 -0.60 -2.39 6.46 -0.06 0.24 115.31 118.63 1kpq h LEU 8 Ca 0.13 0.17 0.12 0.00 -0.12 0.00 0.00 57.88 58.18 1kpq h LEU 8 Cb 0.09 0.37 -0.09 0.00 -0.73 0.00 0.00 40.66 40.29 1kpq h LEU 8 CO -0.12 -0.20 0.09 0.50 -0.62 0.00 0.00 178.44 178.09 1kpq h LYS 9 N -0.02 0.21 -0.05 1.25 3.64 -1.05 1.20 116.57 121.73 1kpq h LYS 9 Ca 0.26 -0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.65 1kpq h LYS 9 Cb 0.43 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.20 1kpq h LYS 9 CO -0.58 0.14 0.09 0.87 -2.27 0.00 0.00 179.45 177.70 1kpq h LYS 10 N 0.22 0.00 0.13 1.90 1.57 -0.05 0.84 116.57 121.17 1kpq h LYS 10 Ca 0.31 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.77 1kpq h LYS 10 Cb 0.48 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.78 1kpq h LYS 10 CO -0.43 0.00 -1.71 1.98 -0.57 0.00 0.00 179.45 178.72 1kpq h MET 11 N 0.00 0.26 0.00 3.15 4.05 0.23 -3.30 114.93 119.32 1kpq h MET 11 Ca 0.03 -0.45 0.00 0.00 -0.28 0.00 0.00 59.70 58.99 1kpq h MET 11 Cb 0.21 0.17 0.00 0.00 -0.80 0.00 0.00 31.60 31.18 1kpq h MET 11 CO -0.00 1.22 0.00 1.33 0.23 0.00 0.00 176.91 179.69 1kpq n VAL 12 N -3.72 0.80 0.29 -5.77 0.24 0.21 -2.21 118.33 108.18 1kpq n VAL 12 Ca -0.28 0.20 0.12 0.00 -2.04 0.00 0.00 64.34 62.34 1kpq n VAL 12 Cb 0.98 -0.96 0.57 0.00 -1.47 0.00 0.00 33.84 32.97 1kpq n VAL 12 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 1kpq h SER 13 N 0.00 0.00 0.00 -1.34 0.02 -0.97 -1.95 113.55 109.31 1kpq h SER 13 Ca 0.00 0.00 -0.32 0.00 -0.84 0.00 0.00 61.79 60.63 1kpq h SER 13 Cb 0.19 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.67 1kpq h SER 13 CO 0.00 0.00 -2.20 2.29 -1.14 0.00 0.00 176.83 175.78 1kpq n LYS 14 N -2.34 1.09 -1.70 3.45 2.85 -0.94 -4.96 118.16 115.62 1kpq n LYS 14 Ca 0.00 0.01 -0.57 0.00 -1.05 0.00 0.00 58.31 56.70 1kpq n LYS 14 Cb 0.15 -1.45 -0.07 0.00 -0.65 0.00 0.00 35.03 33.01 1kpq n LYS 14 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 177.40 178.01 1kpq n TYR 15 N -2.70 2.04 -0.25 5.58 4.02 -0.73 -4.80 117.16 120.31 1kpq n TYR 15 Ca -0.30 0.51 0.05 0.00 -0.01 0.00 0.00 57.90 58.16 1kpq n TYR 15 Cb 1.05 -2.47 0.17 0.00 -0.02 0.00 0.00 39.34 38.07 1kpq n TYR 15 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 176.86 175.63 1kpq h LYS 16 N 7.51 0.14 -1.48 -0.72 1.63 -1.85 0.55 116.57 122.34 1kpq h LYS 16 Ca -0.45 -0.01 -0.36 0.00 -0.85 0.00 0.00 60.65 58.97 1kpq h LYS 16 Cb 1.32 -0.03 -0.15 0.00 -0.60 0.00 0.00 32.23 32.76 1kpq h LYS 16 CO 0.97 0.09 0.47 0.66 -3.45 0.00 0.00 179.45 178.18 1kpq n TYR 17 N -5.30 1.72 -0.20 1.91 4.01 -1.25 -4.56 117.16 113.49 1kpq n TYR 17 Ca 0.14 -2.08 0.00 0.00 -0.16 0.00 0.00 57.90 55.80 1kpq n TYR 17 Cb 0.48 -1.02 0.11 0.00 -0.31 0.00 0.00 39.34 38.60 1kpq n TYR 17 CO 0.00 0.00 0.00 -0.09 -0.46 0.00 0.00 176.86 176.31 1kpq h ARG 18 N 1.57 0.31 0.05 -0.72 1.12 -0.09 1.52 114.38 118.13 1kpq h ARG 18 Ca 0.33 -0.02 -0.00 0.00 -1.11 0.00 0.00 59.98 59.17 1kpq h ARG 18 Cb 0.89 -0.07 0.00 0.00 -0.01 0.00 0.00 29.97 30.78 1kpq h ARG 18 CO 0.85 0.21 -0.02 0.22 -3.11 0.00 0.00 179.97 178.12 1kpq h ASP 19 N 0.32 -0.05 0.19 -3.80 1.82 -1.83 0.75 116.42 113.83 1kpq h ASP 19 Ca 0.31 -0.14 0.00 0.00 -0.39 0.00 0.00 57.03 56.82 1kpq h ASP 19 Cb 0.44 0.01 -0.01 0.00 0.68 0.00 0.00 39.33 40.45 1kpq h ASP 19 CO -0.36 0.11 -0.16 0.25 -1.61 0.00 0.00 179.24 177.47 1kpq h LEU 20 N -0.21 -0.41 0.26 2.28 6.46 -1.63 0.84 115.31 122.91 1kpq h LEU 20 Ca -0.01 0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.79 1kpq h LEU 20 Cb 0.19 0.14 -0.02 0.00 -0.73 0.00 0.00 40.66 40.24 1kpq h LEU 20 CO 0.01 -0.24 -0.24 0.74 -0.62 0.00 0.00 178.44 178.08 1kpq h THR 21 N -0.36 0.48 -0.72 1.05 2.02 0.22 1.35 112.91 116.95 1kpq h THR 21 Ca -0.01 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.26 1kpq h THR 21 Cb 0.33 0.48 -0.07 0.00 -1.74 0.00 0.00 68.15 67.15 1kpq h THR 21 CO -0.02 0.00 0.39 0.58 0.37 0.00 0.00 175.52 176.84 1kpq h VAL 22 N -0.53 0.90 -0.08 3.16 2.07 0.71 1.47 116.25 123.96 1kpq h VAL 22 Ca -0.01 -0.23 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 1kpq h VAL 22 Cb 0.49 0.17 -0.00 0.00 -1.52 0.00 0.00 31.29 30.42 1kpq h VAL 22 CO -0.04 0.12 0.01 -0.09 0.02 0.00 0.00 177.57 177.59 1kpq h ARG 23 N 0.68 0.13 -0.78 1.57 2.43 0.13 0.75 114.38 119.29 1kpq h ARG 23 Ca 0.34 -0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 59.43 1kpq h ARG 23 Cb 0.30 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 29.81 1kpq h ARG 23 CO -0.23 0.37 0.30 0.93 -1.51 0.00 0.00 179.97 179.83 1kpq h GLU 24 N -0.13 1.17 0.80 0.20 3.07 0.25 -2.47 114.58 117.48 1kpq h GLU 24 Ca 0.02 -0.22 -0.04 0.00 -0.50 0.00 0.00 59.36 58.63 1kpq h GLU 24 Cb 0.31 -0.19 0.01 0.00 -0.84 0.00 0.00 28.75 28.04 1kpq h GLU 24 CO 0.00 0.96 -0.39 1.15 -1.40 0.00 0.00 179.01 179.33 1kpq h THR 25 N 1.14 0.09 -0.95 1.13 2.02 0.22 0.60 112.91 117.16 1kpq h THR 25 Ca 0.26 -0.16 0.29 0.00 0.77 0.00 0.00 66.41 67.57 1kpq h THR 25 Cb 0.23 0.11 -0.16 0.00 -1.74 0.00 0.00 68.15 66.59 1kpq h THR 25 CO -0.02 0.01 0.25 1.62 0.37 0.00 0.00 175.52 177.74 1kpq h VAL 26 N -1.22 0.15 0.29 3.16 3.04 -0.80 0.42 116.25 121.30 1kpq h VAL 26 Ca -0.11 -0.04 -0.01 0.00 -1.01 0.00 0.00 66.70 65.53 1kpq h VAL 26 Cb 0.84 0.04 0.00 0.00 -2.01 0.00 0.00 31.29 30.16 1kpq h VAL 26 CO 0.18 0.02 -0.14 -1.13 -1.01 0.00 0.00 177.57 175.49 1kpq h ASN 27 N 0.11 -0.33 -0.85 3.17 -0.73 -1.20 0.36 115.58 116.11 1kpq h ASN 27 Ca 0.64 -0.21 0.10 0.00 1.87 0.00 0.00 56.30 58.70 1kpq h ASN 27 Cb 1.41 0.09 -0.12 0.00 0.27 0.00 0.00 38.32 39.96 1kpq h ASN 27 CO -0.76 0.12 -0.50 0.58 -0.37 0.00 0.00 177.43 176.50 1kpq h VAL 28 N -0.88 0.02 0.54 2.57 2.07 0.35 1.60 116.25 122.52 1kpq h VAL 28 Ca -0.04 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.45 1kpq h VAL 28 Cb 0.51 0.02 0.01 0.00 -1.52 0.00 0.00 31.29 30.31 1kpq h VAL 28 CO 0.07 0.00 -0.26 0.16 0.02 0.00 0.00 177.57 177.55 1kpq h ILE 29 N -0.09 0.39 -0.91 4.57 3.07 -0.41 0.87 117.51 125.00 1kpq h ILE 29 Ca 0.21 -0.28 0.25 0.00 1.55 0.00 0.00 64.86 66.59 1kpq h ILE 29 Cb 0.51 0.50 -0.16 0.00 -0.27 0.00 0.00 36.82 37.40 1kpq h ILE 29 CO -0.87 0.04 0.15 0.74 -1.05 0.00 0.00 178.15 177.16 1kpq h THR 30 N -0.92 0.18 -0.04 0.16 2.02 0.13 0.44 112.91 114.88 1kpq h THR 30 Ca -0.07 -0.04 -0.11 0.00 0.77 0.00 0.00 66.41 66.96 1kpq h THR 30 Cb 0.62 0.07 0.01 0.00 -1.74 0.00 0.00 68.15 67.11 1kpq h THR 30 CO 0.12 0.02 -0.40 -0.07 0.37 0.00 0.00 175.52 175.56 1kpq h LEU 31 N 0.10 0.42 -7.25 2.58 -0.00 0.24 -3.40 115.31 108.01 1kpq h LEU 31 Ca 0.57 -0.70 -0.63 0.00 -0.00 0.00 0.00 57.88 57.12 1kpq h LEU 31 Cb 1.19 -0.13 -0.40 0.00 -0.00 0.00 0.00 40.66 41.32 1kpq h LEU 31 CO -0.77 1.06 -0.69 -0.31 -0.00 0.00 0.00 178.44 177.74 1kpq s TYR 32 N -3.42 2.69 0.13 1.13 1.51 0.30 -4.96 117.35 114.74 1kpq s TYR 32 Ca -0.14 -2.79 -0.18 0.00 -1.01 0.00 0.00 57.07 52.95 1kpq s TYR 32 Cb 0.03 -2.41 -0.03 0.00 -0.11 0.00 0.00 41.96 39.44 1kpq s TYR 32 CO 0.79 -0.79 1.79 0.87 -1.11 0.00 0.00 175.55 177.10 1kpq h LYS 33 N 6.79 0.35 -1.36 -0.62 1.79 -0.91 -1.50 116.57 121.12 1kpq h LYS 33 Ca -0.05 -0.02 0.47 0.00 -2.18 0.00 0.00 60.65 58.86 1kpq h LYS 33 Cb 0.92 -0.08 -0.14 0.00 -1.58 0.00 0.00 32.23 31.36 1kpq h LYS 33 CO 0.58 0.23 0.87 0.38 -1.08 0.00 0.00 179.45 180.43 1kpq h ASP 34 N 0.36 0.21 -3.17 0.86 3.04 -1.90 -3.36 116.42 112.46 1kpq h ASP 34 Ca 0.10 0.16 -0.53 0.00 -3.24 0.00 0.00 57.03 53.52 1kpq h ASP 34 Cb -0.03 0.16 0.02 0.00 -1.04 0.00 0.00 39.33 38.43 1kpq h ASP 34 CO -0.03 -0.25 0.63 -0.76 -2.04 0.00 0.00 179.24 176.79 1kpq s LEU 35 N -9.52 4.38 -0.08 0.15 1.02 -0.56 -4.51 118.68 109.56 1kpq s LEU 35 Ca -0.08 2.19 0.03 0.00 0.02 0.00 0.00 54.13 56.30 1kpq s LEU 35 Cb 0.31 -3.59 0.01 0.00 0.02 0.00 0.00 46.19 42.94 1kpq s LEU 35 CO 0.82 -0.53 -0.17 -0.75 0.02 0.00 0.00 176.35 175.74 1kpq s LYS 36 N 0.81 2.28 0.21 1.70 2.20 0.76 -4.75 119.74 122.94 1kpq s LYS 36 Ca 0.60 -0.61 -0.30 0.00 -0.36 0.00 0.00 55.97 55.30 1kpq s LYS 36 Cb -0.33 -1.79 -0.08 0.00 -1.51 0.00 0.00 37.83 34.11 1kpq s LYS 36 CO 0.31 0.08 1.13 -1.25 -0.36 0.00 0.00 175.35 175.26 1kpq s PRO 37 N 0.55 4.58 0.09 4.03 0.04 -1.26 -2.51 135.00 140.52 1kpq s PRO 37 Ca -0.16 1.79 0.04 0.00 0.04 0.00 0.00 61.00 62.70 1kpq s PRO 37 Cb -0.17 -3.24 -0.03 0.00 0.04 0.00 0.00 34.50 31.10 1kpq s PRO 37 CO 0.06 0.07 -0.10 0.08 0.04 0.00 0.00 177.00 177.14 1kpq s VAL 38 N -0.45 0.93 -0.15 -0.36 1.01 -0.15 -4.36 120.40 116.87 1kpq s VAL 38 Ca 0.49 -1.57 -0.01 0.00 0.00 0.00 0.00 61.98 60.89 1kpq s VAL 38 Cb -0.31 -1.28 0.04 0.00 0.00 0.00 0.00 36.38 34.83 1kpq s VAL 38 CO 0.37 -0.51 -0.04 -0.22 0.00 0.00 0.00 175.10 174.69 1kpq s LEU 39 N -2.32 1.43 -0.02 3.92 1.98 -1.26 0.12 118.68 122.52 1kpq s LEU 39 Ca 0.04 -0.57 0.01 0.00 -2.89 0.00 0.00 54.13 50.71 1kpq s LEU 39 Cb -0.04 -0.84 0.02 0.00 0.66 0.00 0.00 46.19 45.99 1kpq s LEU 39 CO 0.00 -0.18 -0.01 -0.62 -1.89 0.00 0.00 176.35 173.64 1kpq s ASP 40 N 1.69 0.43 -0.16 3.68 2.15 -0.63 -4.96 116.67 118.87 1kpq s ASP 40 Ca 0.02 -0.04 -0.27 0.00 0.43 0.00 0.00 52.55 52.68 1kpq s ASP 40 Cb -0.15 -0.17 -0.01 0.00 -0.30 0.00 0.00 42.92 42.29 1kpq s ASP 40 CO -0.08 -0.05 0.92 -0.94 -0.17 0.00 0.00 175.17 174.86 1kpq s SER 41 N 0.61 7.07 -0.04 -0.34 1.04 -1.26 -2.46 113.70 118.32 1kpq s SER 41 Ca -0.06 1.32 -0.03 0.00 0.48 0.00 0.00 55.95 57.65 1kpq s SER 41 Cb -0.09 -2.50 -0.04 0.00 0.10 0.00 0.00 66.02 63.49 1kpq s SER 41 CO -0.01 -0.45 0.16 -0.47 0.98 0.00 0.00 173.24 173.45 1kpq s TYR 42 N 2.26 3.53 0.04 5.02 5.04 -0.10 -4.83 117.35 128.31 1kpq s TYR 42 Ca 0.42 0.38 -0.02 0.00 -2.44 0.00 0.00 57.07 55.41 1kpq s TYR 42 Cb -0.17 -1.85 -0.04 0.00 0.35 0.00 0.00 41.96 40.25 1kpq s TYR 42 CO 0.13 0.66 0.23 0.14 -1.34 0.00 0.00 175.55 175.37 1kpq s VAL 43 N -1.24 5.36 -1.17 3.14 -7.23 -1.26 -2.13 120.40 115.89 1kpq s VAL 43 Ca 0.24 -0.18 -0.06 0.00 -1.81 0.00 0.00 61.98 60.17 1kpq s VAL 43 Cb -0.12 -3.59 0.24 0.00 0.56 0.00 0.00 36.38 33.47 1kpq s VAL 43 CO 0.15 0.22 1.74 0.49 -0.31 0.00 0.00 175.10 177.38 1kpq n PHE 44 N 0.59 2.54 -3.44 2.82 3.72 -0.90 -4.61 117.46 118.18 1kpq n PHE 44 Ca -0.07 -2.66 -0.25 0.00 -0.05 0.00 0.00 57.45 54.42 1kpq n PHE 44 Cb 0.52 -1.54 0.04 0.00 -0.94 0.00 0.00 39.48 37.56 1kpq n PHE 44 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 1kpq n ASN 45 N 2.08 -5.45 -0.40 4.37 5.15 -1.26 0.27 115.26 120.02 1kpq n ASN 45 Ca 0.36 -0.49 -0.04 0.00 -0.60 0.00 0.00 54.58 53.81 1kpq n ASN 45 Cb 0.33 -4.37 -0.01 0.00 -0.53 0.00 0.00 39.78 35.19 1kpq n ASN 45 CO 0.00 0.00 0.00 -0.67 1.40 0.00 0.00 177.26 177.99 1kpq n ASP 46 N -2.67 -3.01 0.00 1.20 -0.08 -1.26 -4.90 116.55 105.83 1kpq n ASP 46 Ca -0.03 0.07 0.10 0.00 -1.51 0.00 0.00 54.79 53.43 1kpq n ASP 46 Cb 0.57 -1.44 -0.07 0.00 2.34 0.00 0.00 41.12 42.52 1kpq n ASP 46 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1kpq n GLY 47 N -1.93 -1.05 0.00 0.27 0.00 0.14 -5.05 105.19 97.58 1kpq n GLY 47 Ca -0.05 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.43 1kpq n GLY 47 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1kpq n SER 48 N -1.60 0.00 -3.66 1.61 7.64 -1.26 -4.86 113.62 111.49 1kpq n SER 48 Ca 0.03 0.00 -0.10 0.00 1.01 0.00 0.00 58.87 59.81 1kpq n SER 48 Cb 0.36 0.00 -0.11 0.00 -1.01 0.00 0.00 64.21 63.45 1kpq n SER 48 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1kpq s SER 49 N -2.51 -0.03 0.08 6.43 1.04 -1.26 -2.12 113.70 115.32 1kpq s SER 49 Ca 0.00 0.84 0.06 0.00 0.48 0.00 0.00 55.95 57.33 1kpq s SER 49 Cb 0.00 1.10 -0.03 0.00 0.10 0.00 0.00 66.02 67.19 1kpq s SER 49 CO 0.00 -0.23 -0.16 -0.13 0.98 0.00 0.00 173.24 173.69 1kpq s ARG 50 N 2.52 0.94 -0.32 4.02 1.81 -0.90 -4.97 118.95 122.04 1kpq s ARG 50 Ca -0.01 -1.00 -0.26 0.00 -1.72 0.00 0.00 55.73 52.75 1kpq s ARG 50 Cb -0.12 -1.03 0.01 0.00 -0.45 0.00 0.00 34.95 33.36 1kpq s ARG 50 CO -0.11 0.24 0.91 -1.21 -0.68 0.00 0.00 175.30 174.44 1kpq s GLU 51 N -1.71 3.97 -0.04 3.54 8.01 -1.26 -0.92 118.70 130.28 1kpq s GLU 51 Ca 0.01 0.74 0.04 0.00 0.01 0.00 0.00 54.97 55.77 1kpq s GLU 51 Cb -0.10 -3.75 -0.00 0.00 -4.31 0.00 0.00 34.13 25.97 1kpq s GLU 51 CO 0.03 -0.80 -0.16 -0.51 0.01 0.00 0.00 175.26 173.83 1kpq s LEU 52 N 3.28 1.88 0.17 1.80 2.01 -1.03 -4.94 118.68 121.85 1kpq s LEU 52 Ca 0.38 -0.33 -0.30 0.00 0.01 0.00 0.00 54.13 53.89 1kpq s LEU 52 Cb -0.13 -0.91 -0.07 0.00 0.01 0.00 0.00 46.19 45.09 1kpq s LEU 52 CO 0.15 0.13 0.94 0.00 1.01 0.00 0.00 176.35 178.58 1kpq s MET 53 N 0.10 4.76 -0.14 1.70 0.23 -1.26 -1.61 119.30 123.09 1kpq s MET 53 Ca -0.05 1.45 0.01 0.00 -1.03 0.00 0.00 55.69 56.07 1kpq s MET 53 Cb -0.11 -3.33 0.02 0.00 -1.53 0.00 0.00 34.83 29.88 1kpq s MET 53 CO 0.02 0.37 -0.14 0.54 -2.03 0.00 0.00 175.02 173.78 1kpq s ASN 54 N -0.59 2.58 -0.32 -1.18 4.22 0.32 -2.01 114.94 117.95 1kpq s ASN 54 Ca 0.44 -0.45 -0.19 0.00 -2.14 0.00 0.00 52.86 50.51 1kpq s ASN 54 Cb -0.24 -1.12 -0.01 0.00 1.28 0.00 0.00 41.25 41.15 1kpq s ASN 54 CO 0.31 -0.05 0.57 -0.76 -2.04 0.00 0.00 177.10 175.13 1kpq s LEU 55 N 1.41 4.21 0.10 3.54 1.43 -0.70 -0.98 118.68 127.69 1kpq s LEU 55 Ca 0.03 0.25 0.10 0.00 -1.03 0.00 0.00 54.13 53.47 1kpq s LEU 55 Cb -0.13 -2.70 -0.04 0.00 0.03 0.00 0.00 46.19 43.35 1kpq s LEU 55 CO -0.09 -0.46 -0.25 -0.89 0.23 0.00 0.00 176.35 174.89 1kpq s THR 56 N 2.50 2.10 -0.75 5.49 2.01 -1.04 -2.10 115.64 123.85 1kpq s THR 56 Ca 0.22 -1.59 0.00 0.00 0.31 0.00 0.00 61.69 60.63 1kpq s THR 56 Cb -0.15 -1.85 0.00 0.00 0.01 0.00 0.00 72.50 70.51 1kpq s THR 56 CO 0.12 0.14 0.00 0.61 -0.69 0.00 0.00 174.62 174.81 1kpq n GLY 57 N 1.22 -1.32 2.85 4.40 0.00 -0.93 -0.17 105.19 111.24 1kpq n GLY 57 Ca -0.18 -0.97 -0.23 0.00 0.00 0.00 0.00 46.02 44.63 1kpq n GLY 57 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1kpq s THR 58 N -2.43 0.63 -0.34 2.61 -4.23 -1.26 -1.71 115.64 108.92 1kpq s THR 58 Ca 0.00 -0.08 -0.21 0.00 -1.18 0.00 0.00 61.69 60.21 1kpq s THR 58 Cb 0.00 -0.71 0.00 0.00 1.34 0.00 0.00 72.50 73.13 1kpq s THR 58 CO 0.00 0.29 0.69 -0.63 -0.54 0.00 0.00 174.62 174.43 1kpq s ILE 59 N 1.57 4.85 -0.83 2.99 1.01 -0.67 -4.78 121.20 125.35 1kpq s ILE 59 Ca -0.00 0.82 -0.25 0.00 0.00 0.00 0.00 60.65 61.22 1kpq s ILE 59 Cb -0.13 -4.10 0.01 0.00 0.01 0.00 0.00 42.46 38.25 1kpq s ILE 59 CO -0.04 -0.28 1.61 -2.16 0.00 0.00 0.00 174.94 174.07 1kpq s PRO 60 N 2.81 3.04 0.04 2.79 0.04 -1.25 -2.56 135.00 139.90 1kpq s PRO 60 Ca 0.27 -0.33 0.05 0.00 0.04 0.00 0.00 61.00 61.03 1kpq s PRO 60 Cb -0.14 -4.77 -0.04 0.00 0.04 0.00 0.00 34.50 29.59 1kpq s PRO 60 CO 0.14 -2.58 -0.07 0.14 0.04 0.00 0.00 177.00 174.67 1kpq s VAL 61 N 7.25 3.59 -0.07 -0.36 -7.23 -0.74 -4.82 120.40 118.01 1kpq s VAL 61 Ca 0.53 -0.94 -0.30 0.00 -1.81 0.00 0.00 61.98 59.46 1kpq s VAL 61 Cb -0.06 -2.61 -0.03 0.00 0.56 0.00 0.00 36.38 34.23 1kpq s VAL 61 CO 0.05 0.28 1.25 -2.16 -0.31 0.00 0.00 175.10 174.22 1kpq s PRO 62 N -1.74 4.31 -0.23 4.82 0.04 -1.26 0.11 135.00 141.05 1kpq s PRO 62 Ca 0.19 1.72 -0.18 0.00 0.04 0.00 0.00 61.00 62.77 1kpq s PRO 62 Cb -0.11 -3.61 -0.17 0.00 0.04 0.00 0.00 34.50 30.65 1kpq s PRO 62 CO 0.10 -0.53 0.01 0.98 0.04 0.00 0.00 177.00 177.60 1kpq n TYR 63 N 5.58 0.65 -2.74 0.56 9.36 -0.84 -4.71 117.16 125.03 1kpq n TYR 63 Ca 0.12 0.28 -0.07 0.00 3.32 0.00 0.00 57.90 61.55 1kpq n TYR 63 Cb 0.45 -1.07 0.05 0.00 -0.63 0.00 0.00 39.34 38.14 1kpq n TYR 63 CO 0.00 0.00 0.00 2.89 0.22 0.00 0.00 176.86 179.97 1kpq n ARG 64 N -4.34 0.61 0.00 2.98 1.85 -1.26 -4.92 116.66 111.59 1kpq n ARG 64 Ca -0.40 -1.60 0.00 0.00 -1.00 0.00 0.00 57.85 54.85 1kpq n ARG 64 Cb 0.77 -1.22 0.00 0.00 -1.05 0.00 0.00 32.46 30.95 1kpq n ARG 64 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1kpq n GLY 65 N 1.91 2.83 3.79 2.89 0.00 -1.26 -4.97 105.19 110.38 1kpq n GLY 65 Ca 0.10 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.81 1kpq n GLY 65 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1kpq s ASN 66 N -2.32 4.26 -0.16 1.61 -0.87 -1.26 -5.12 114.94 111.08 1kpq s ASN 66 Ca 0.00 -1.52 -0.06 0.00 -1.57 0.00 0.00 52.86 49.71 1kpq s ASN 66 Cb 0.00 0.43 -0.04 0.00 -0.02 0.00 0.00 41.25 41.62 1kpq s ASN 66 CO 0.00 -0.89 0.05 -0.89 -2.57 0.00 0.00 177.10 172.81 1kpq s THR 67 N -2.83 4.74 0.21 1.60 2.01 -1.26 -1.98 115.64 118.12 1kpq s THR 67 Ca 0.15 -0.06 0.07 0.00 0.31 0.00 0.00 61.69 62.16 1kpq s THR 67 Cb 0.01 -3.10 -0.04 0.00 0.01 0.00 0.00 72.50 69.38 1kpq s THR 67 CO 0.09 0.50 0.06 -0.31 -0.69 0.00 0.00 174.62 174.27 1kpq s TYR 68 N 0.01 2.92 -0.43 4.92 1.51 0.31 -4.87 117.35 121.71 1kpq s TYR 68 Ca 0.05 -0.13 -0.05 0.00 -1.01 0.00 0.00 57.07 55.94 1kpq s TYR 68 Cb -0.12 -1.36 0.11 0.00 -0.11 0.00 0.00 41.96 40.48 1kpq s TYR 68 CO 0.01 0.54 0.24 -0.80 -1.11 0.00 0.00 175.55 174.44 1kpq s ASN 69 N -3.31 5.39 -0.39 2.29 0.01 -1.26 -1.79 114.94 115.87 1kpq s ASN 69 Ca 0.30 -1.99 -0.20 0.00 -0.71 0.00 0.00 52.86 50.27 1kpq s ASN 69 Cb -0.08 -1.88 0.01 0.00 0.41 0.00 0.00 41.25 39.70 1kpq s ASN 69 CO 0.21 -0.59 0.58 -0.63 -1.51 0.00 0.00 177.10 175.17 1kpq s ILE 70 N 1.21 4.92 -0.30 0.60 -1.09 -1.06 -4.91 121.20 120.57 1kpq s ILE 70 Ca 0.07 0.23 -0.29 0.00 -2.23 0.00 0.00 60.65 58.43 1kpq s ILE 70 Cb -0.24 -4.10 -0.00 0.00 -1.58 0.00 0.00 42.46 36.55 1kpq s ILE 70 CO -0.03 -0.42 1.34 -2.16 -1.23 0.00 0.00 174.94 172.45 1kpq s PRO 71 N 2.61 3.88 -0.01 2.79 0.04 -1.26 -1.66 135.00 141.39 1kpq s PRO 71 Ca 0.21 1.27 0.06 0.00 0.04 0.00 0.00 61.00 62.59 1kpq s PRO 71 Cb -0.15 -3.91 -0.02 0.00 0.04 0.00 0.00 34.50 30.47 1kpq s PRO 71 CO 0.16 -1.17 -0.20 0.96 0.04 0.00 0.00 177.00 176.79 1kpq s ILE 72 N 4.53 1.61 -0.14 0.56 -5.25 -0.69 -3.48 121.20 118.35 1kpq s ILE 72 Ca 0.58 -0.91 -0.12 0.00 -0.99 0.00 0.00 60.65 59.21 1kpq s ILE 72 Cb -0.17 -1.35 0.04 0.00 2.95 0.00 0.00 42.46 43.93 1kpq s ILE 72 CO 0.24 0.42 0.36 0.00 -1.79 0.00 0.00 174.94 174.18 1kpq s LEU 74 N 0.32 2.43 0.03 0.00 -0.00 -0.89 -1.92 118.68 118.65 1kpq s LEU 74 Ca -0.01 -0.96 0.07 0.00 -0.00 0.00 0.00 54.13 53.22 1kpq s LEU 74 Cb -0.03 0.24 -0.03 0.00 -0.00 0.00 0.00 46.19 46.37 1kpq s LEU 74 CO -0.01 -0.59 -0.17 0.26 -0.00 0.00 0.00 176.35 175.83 1kpq s TRP 75 N -3.82 2.58 0.45 3.48 0.52 -0.97 -1.72 118.94 119.47 1kpq s TRP 75 Ca 0.06 -0.24 0.04 0.00 0.02 0.00 0.00 56.10 55.98 1kpq s TRP 75 Cb 0.07 -1.49 0.04 0.00 -1.15 0.00 0.00 33.47 30.94 1kpq s TRP 75 CO -0.10 0.24 0.31 1.28 0.02 0.00 0.00 176.95 178.70 1kpq n LEU 76 N 1.65 0.00 0.00 2.99 4.32 -0.85 -2.02 117.00 123.08 1kpq n LEU 76 Ca -0.16 -2.36 -0.05 0.00 -0.02 0.00 0.00 56.01 53.42 1kpq n LEU 76 Cb 0.52 -0.01 -0.02 0.00 -1.62 0.00 0.00 43.42 42.30 1kpq n LEU 76 CO 0.27 -0.51 -0.01 0.00 -1.22 0.00 0.00 177.39 175.92 1kpq n LEU 77 N 0.00 0.00 -0.02 2.23 -0.00 -1.26 -4.60 117.00 113.35 1kpq n LEU 77 Ca -0.03 -0.89 0.02 0.00 -0.00 0.00 0.00 56.01 55.11 1kpq n LEU 77 Cb 0.51 0.55 -0.08 0.00 -0.00 0.00 0.00 43.42 44.40 1kpq n LEU 77 CO 0.30 -0.16 -0.69 0.47 -0.00 0.00 0.00 177.39 177.31 1kpq n ASP 78 N -2.45 2.49 0.00 1.45 9.92 -1.26 -4.85 116.55 121.85 1kpq n ASP 78 Ca 0.02 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.28 1kpq n ASP 78 Cb 0.17 1.28 0.00 0.00 -0.64 0.00 0.00 41.12 41.93 1kpq n ASP 78 CO 0.00 0.00 0.00 0.41 0.13 0.00 0.00 177.20 177.74 1kpq n THR 79 N -2.03 0.00 -3.89 -3.53 -1.04 -1.26 -3.28 114.28 99.25 1kpq n THR 79 Ca -0.06 0.00 -0.09 0.00 -2.04 0.00 0.00 64.05 61.85 1kpq n THR 79 Cb 0.45 0.00 -0.06 0.00 -1.82 0.00 0.00 70.33 68.90 1kpq n THR 79 CO 0.00 0.00 0.00 -0.72 -0.64 0.00 0.00 175.07 173.71 1kpq s TYR 80 N 0.00 0.23 -0.06 -1.42 1.13 -1.26 -3.99 117.35 111.98 1kpq s TYR 80 Ca 0.00 -0.59 -0.13 0.00 -1.41 0.00 0.00 57.07 54.94 1kpq s TYR 80 Cb 0.00 0.07 -0.08 0.00 -1.10 0.00 0.00 41.96 40.85 1kpq s TYR 80 CO 0.00 -0.76 0.50 -1.00 -2.51 0.00 0.00 175.55 171.78 1kpq h PRO 81 N 2.46 -0.28 -5.99 -3.49 0.13 -2.00 -3.47 132.00 119.36 1kpq h PRO 81 Ca -0.31 0.02 -0.47 0.00 -0.87 0.00 0.00 66.00 64.36 1kpq h PRO 81 Cb 1.24 0.06 -0.04 0.00 0.13 0.00 0.00 31.00 32.39 1kpq h PRO 81 CO 0.46 -0.07 1.23 0.71 -0.23 0.00 0.00 178.00 180.10 1kpq s TYR 82 N -2.78 1.78 0.24 1.56 1.51 -1.26 -4.83 117.35 113.56 1kpq s TYR 82 Ca -0.07 0.62 -0.06 0.00 -1.01 0.00 0.00 57.07 56.55 1kpq s TYR 82 Cb 0.00 -4.16 0.42 0.00 -0.11 0.00 0.00 41.96 38.11 1kpq s TYR 82 CO 0.24 -2.18 1.70 -0.97 -1.11 0.00 0.00 175.55 173.23 1kpq h ASN 83 N 13.66 0.07 -3.87 2.29 -0.73 -1.91 -3.41 115.58 121.68 1kpq h ASN 83 Ca -0.19 0.13 -0.49 0.00 1.87 0.00 0.00 56.30 57.61 1kpq h ASN 83 Cb 1.12 0.16 0.02 0.00 0.27 0.00 0.00 38.32 39.89 1kpq h ASN 83 CO 1.23 0.01 0.44 -2.16 -0.37 0.00 0.00 177.43 176.58 1kpq s PRO 84 N -6.06 4.43 0.78 6.67 0.04 -1.26 -4.68 135.00 134.92 1kpq s PRO 84 Ca -0.13 1.66 -0.11 0.00 0.04 0.00 0.00 61.00 62.46 1kpq s PRO 84 Cb 0.20 -2.90 0.06 0.00 0.04 0.00 0.00 34.50 31.90 1kpq s PRO 84 CO 0.75 0.06 1.09 -1.25 0.04 0.00 0.00 177.00 177.70 1kpq s PRO 85 N -1.90 2.24 -0.45 0.56 0.04 -1.26 -4.93 135.00 129.30 1kpq s PRO 85 Ca 0.50 0.69 -0.11 0.00 0.04 0.00 0.00 61.00 62.11 1kpq s PRO 85 Cb -0.27 -1.93 0.08 0.00 0.04 0.00 0.00 34.50 32.42 1kpq s PRO 85 CO 0.35 -1.52 0.32 0.42 0.04 0.00 0.00 177.00 176.61 1kpq s ILE 86 N -3.14 4.58 -0.00 0.56 1.09 -0.86 -4.93 121.20 118.50 1kpq s ILE 86 Ca 0.60 -1.34 -0.22 0.00 -1.10 0.00 0.00 60.65 58.59 1kpq s ILE 86 Cb -0.14 -3.81 -0.05 0.00 -1.06 0.00 0.00 42.46 37.40 1kpq s ILE 86 CO 0.54 -0.57 0.66 0.00 -0.10 0.00 0.00 174.94 175.47 1kpq s PHE 88 N 0.05 -0.67 -0.21 0.00 -0.71 -0.81 -1.49 117.98 114.15 1kpq s PHE 88 Ca 0.34 1.27 -0.19 0.00 -1.04 0.00 0.00 56.93 57.31 1kpq s PHE 88 Cb -0.19 0.36 -0.03 0.00 -1.21 0.00 0.00 43.02 41.96 1kpq s PHE 88 CO 0.19 -0.54 0.54 0.14 -1.34 0.00 0.00 175.22 174.21 1kpq s VAL 89 N -0.83 5.08 -0.10 -2.49 -7.23 -1.07 -2.30 120.40 111.46 1kpq s VAL 89 Ca -0.09 0.99 -0.29 0.00 -1.81 0.00 0.00 61.98 60.78 1kpq s VAL 89 Cb -0.01 -3.86 -0.05 0.00 0.56 0.00 0.00 36.38 33.01 1kpq s VAL 89 CO 0.08 0.14 1.73 -0.75 -0.31 0.00 0.00 175.10 175.99 1kpq s LYS 90 N 1.84 3.99 0.87 4.82 2.20 -1.23 -4.57 119.74 127.67 1kpq s LYS 90 Ca 0.24 2.09 -0.12 0.00 -0.36 0.00 0.00 55.97 57.82 1kpq s LYS 90 Cb -0.16 -4.05 0.11 0.00 -1.51 0.00 0.00 37.83 32.23 1kpq s LYS 90 CO 0.10 -1.08 1.12 -1.25 -0.36 0.00 0.00 175.35 173.88 1kpq s PRO 91 N 4.44 1.49 0.35 4.03 0.04 -1.26 -4.87 135.00 139.22 1kpq s PRO 91 Ca 0.77 0.40 -0.07 0.00 0.04 0.00 0.00 61.00 62.14 1kpq s PRO 91 Cb -0.32 -1.87 0.02 0.00 0.04 0.00 0.00 34.50 32.36 1kpq s PRO 91 CO 0.31 -1.98 0.56 0.95 0.04 0.00 0.00 177.00 176.89 1kpq s THR 92 N -3.25 0.00 -0.02 1.26 -4.23 -1.26 -5.06 115.64 103.08 1kpq s THR 92 Ca 0.63 -1.42 -0.18 0.00 -1.18 0.00 0.00 61.69 59.54 1kpq s THR 92 Cb -0.14 -2.67 -0.33 0.00 1.34 0.00 0.00 72.50 70.69 1kpq s THR 92 CO 0.53 0.00 0.89 0.28 -0.54 0.00 0.00 174.62 175.79 1kpq h SER 93 N 2.09 0.63 0.43 3.99 0.02 -2.01 -3.36 113.55 115.34 1kpq h SER 93 Ca -0.29 -0.93 -0.01 0.00 -0.84 0.00 0.00 61.79 59.72 1kpq h SER 93 Cb 1.24 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 63.55 1kpq h SER 93 CO 0.39 1.58 -0.46 -1.28 -1.14 0.00 0.00 176.83 175.91 1kpq h SER 94 N -0.12 -1.28 -4.37 3.07 0.87 -2.02 -3.43 113.55 106.27 1kpq h SER 94 Ca -0.22 0.11 -0.48 0.00 -1.23 0.00 0.00 61.79 59.97 1kpq h SER 94 Cb 1.91 0.43 0.10 0.00 -0.44 0.00 0.00 62.40 64.40 1kpq h SER 94 CO 0.20 -0.61 0.36 -0.04 -0.53 0.00 0.00 176.83 176.21 1kpq s MET 95 N -5.91 2.10 -0.01 2.24 1.00 -1.26 -4.96 119.30 112.51 1kpq s MET 95 Ca -0.17 0.46 0.07 0.00 0.00 0.00 0.00 55.69 56.05 1kpq s MET 95 Cb 0.05 -1.94 -0.10 0.00 0.00 0.00 0.00 34.83 32.84 1kpq s MET 95 CO 0.61 -1.57 0.23 2.41 0.00 0.00 0.00 175.02 176.70 1kpq n THR 96 N -3.37 0.00 -2.29 2.05 -1.04 -0.82 -4.59 114.28 104.22 1kpq n THR 96 Ca 0.07 -0.24 0.00 0.00 -2.04 0.00 0.00 64.05 61.84 1kpq n THR 96 Cb 0.58 0.61 0.00 0.00 -1.82 0.00 0.00 70.33 69.70 1kpq n THR 96 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1kpq n ILE 97 N -1.52-12.59 -3.96 12.58 3.06 -1.24 -4.91 119.36 110.79 1kpq n ILE 97 Ca -0.00 3.02 -0.25 0.00 -2.50 0.00 0.00 62.75 63.02 1kpq n ILE 97 Cb 0.16 -5.68 -0.03 0.00 0.54 0.00 0.00 39.64 34.64 1kpq n ILE 97 CO 0.00 0.00 0.00 -1.59 -2.50 0.00 0.00 176.55 172.46 1kpq s LYS 98 N -0.55 3.42 0.41 9.51 -2.85 -0.79 -4.84 119.74 124.06 1kpq s LYS 98 Ca 0.00 -0.65 -0.05 0.00 -1.00 0.00 0.00 55.97 54.27 1kpq s LYS 98 Cb 0.00 -2.93 -0.04 0.00 -2.06 0.00 0.00 37.83 32.79 1kpq s LYS 98 CO 0.00 0.50 0.69 0.95 0.10 0.00 0.00 175.35 177.59 1kpq s THR 99 N -1.81 4.95 0.00 3.79 -4.23 -1.26 -4.73 115.64 112.36 1kpq s THR 99 Ca 0.34 0.11 0.00 0.00 -1.18 0.00 0.00 61.69 60.97 1kpq s THR 99 Cb -0.10 -3.82 0.00 0.00 1.34 0.00 0.00 72.50 69.92 1kpq s THR 99 CO 0.28 -0.64 0.00 0.61 -0.54 0.00 0.00 174.62 174.33 1kpq n GLY 100 N -1.77 3.64 0.15 3.99 0.00 0.16 -4.93 105.19 106.42 1kpq n GLY 100 Ca -0.01 -0.61 -0.07 0.00 0.00 0.00 0.00 46.02 45.33 1kpq n GLY 100 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1kpq h LYS 101 N 0.00 0.22 0.00 1.61 1.57 -2.00 -3.39 116.57 114.58 1kpq h LYS 101 Ca 0.00 -0.19 -0.04 0.00 -1.87 0.00 0.00 60.65 58.55 1kpq h LYS 101 Cb 0.00 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.35 1kpq h LYS 101 CO 0.00 0.86 -1.13 -2.39 -0.57 0.00 0.00 179.45 176.23 1kpq n HIS 102 N -3.77 0.00 -1.56 -1.35 1.44 -1.26 -4.90 115.22 103.83 1kpq n HIS 102 Ca -0.03 0.00 -0.37 0.00 -2.01 0.00 0.00 57.72 55.31 1kpq n HIS 102 Cb 0.71 -0.08 -0.03 0.00 0.12 0.00 0.00 29.99 30.71 1kpq n HIS 102 CO 0.00 0.00 0.00 0.14 -2.81 0.00 0.00 176.34 173.67 1kpq s VAL 103 N -2.04 3.00 0.31 0.61 -7.23 -1.26 -3.50 120.40 110.29 1kpq s VAL 103 Ca -0.03 0.00 -0.05 0.00 -1.81 0.00 0.00 61.98 60.09 1kpq s VAL 103 Cb 0.01 -3.00 0.08 0.00 0.56 0.00 0.00 36.38 34.02 1kpq s VAL 103 CO 0.05 -0.00 0.31 0.47 -0.31 0.00 0.00 175.10 175.61 1kpq n ASP 104 N 15.54 -0.92 0.24 4.85 8.00 -1.04 0.35 116.55 143.58 1kpq n ASP 104 Ca 0.36 -0.81 0.12 0.00 0.71 0.00 0.00 54.79 55.17 1kpq n ASP 104 Cb 0.54 -0.27 0.56 0.00 -0.02 0.00 0.00 41.12 41.93 1kpq n ASP 104 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1kpq h ALA 105 N -2.12 1.08 0.00 2.24 0.00 -1.90 -2.52 119.26 116.04 1kpq h ALA 105 Ca -0.11 -0.16 -0.12 0.00 0.00 0.00 0.00 54.91 54.51 1kpq h ALA 105 Cb 0.33 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1kpq h ALA 105 CO 0.07 0.22 -1.78 0.09 0.00 0.00 0.00 179.25 177.85 1kpq n ASN 106 N -3.41 0.36 0.00 0.00 4.13 -1.26 -4.97 115.26 110.11 1kpq n ASN 106 Ca -0.00 0.15 0.00 0.00 1.68 0.00 0.00 54.58 56.41 1kpq n ASN 106 Cb 0.37 1.06 0.00 0.00 -1.54 0.00 0.00 39.78 39.67 1kpq n ASN 106 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1kpq n GLY 107 N 1.39 1.54 3.56 7.41 0.00 -0.95 -4.53 105.19 113.61 1kpq n GLY 107 Ca -0.11 0.00 -0.50 0.00 0.00 0.00 0.00 46.02 45.41 1kpq n GLY 107 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1kpq n LYS 108 N -0.46 1.50 -3.06 1.61 4.81 -1.26 -2.60 118.16 118.69 1kpq n LYS 108 Ca 0.00 0.47 -0.43 0.00 -0.87 0.00 0.00 58.31 57.48 1kpq n LYS 108 Cb 0.00 -2.57 -0.06 0.00 0.02 0.00 0.00 35.03 32.42 1kpq n LYS 108 CO 0.00 0.00 0.00 0.96 1.17 0.00 0.00 177.40 179.53 1kpq s ILE 109 N 6.17 4.74 -0.64 3.15 -0.00 -0.55 -2.50 121.20 131.58 1kpq s ILE 109 Ca 1.03 -0.10 -0.00 0.00 -0.00 0.00 0.00 60.65 61.58 1kpq s ILE 109 Cb -0.77 -4.32 0.43 0.00 -0.00 0.00 0.00 42.46 37.80 1kpq s ILE 109 CO 0.50 -0.80 1.88 0.00 -0.00 0.00 0.00 174.94 176.52 1kpq n TYR 110 N 6.51 3.13 -1.05 1.37 0.18 -1.23 -4.38 117.16 121.69 1kpq n TYR 110 Ca -0.03 -2.80 -0.36 0.00 1.88 0.00 0.00 57.90 56.59 1kpq n TYR 110 Cb 0.47 -1.20 0.05 0.00 -0.38 0.00 0.00 39.34 38.28 1kpq n TYR 110 CO 0.00 0.00 0.00 1.28 -2.08 0.00 0.00 176.86 176.06 1kpq n LEU 111 N -0.81 -3.40 0.17 -3.48 4.77 -1.26 -4.76 117.00 108.23 1kpq n LEU 111 Ca 0.58 0.36 0.13 0.00 -0.03 0.00 0.00 56.01 57.05 1kpq n LEU 111 Cb 0.63 -0.94 0.45 0.00 -2.33 0.00 0.00 43.42 41.23 1kpq n LEU 111 CO 0.68 -4.89 0.89 1.55 -1.33 0.00 0.00 177.39 174.28 1kpq h PRO 112 N -0.83 0.00 0.11 3.23 0.13 -1.96 -2.83 132.00 129.85 1kpq h PRO 112 Ca -0.44 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.69 1kpq h PRO 112 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1kpq h PRO 112 CO 0.32 0.00 -0.05 -0.92 -0.23 0.00 0.00 178.00 177.11 1kpq h TYR 113 N 0.00 -0.14 -0.68 1.56 3.20 -1.92 -1.43 116.97 117.56 1kpq h TYR 113 Ca 0.00 -0.00 -0.06 0.00 3.14 0.00 0.00 58.73 61.81 1kpq h TYR 113 Cb 0.63 0.05 -0.03 0.00 1.54 0.00 0.00 36.73 38.92 1kpq h TYR 113 CO 0.00 0.34 0.19 1.37 -1.64 0.00 0.00 178.16 178.42 1kpq h LEU 114 N -0.72 0.99 0.08 2.82 8.10 -1.91 0.58 115.31 125.25 1kpq h LEU 114 Ca -0.02 -0.19 0.01 0.00 0.11 0.00 0.00 57.88 57.79 1kpq h LEU 114 Cb 0.54 -0.26 -0.01 0.00 -0.44 0.00 0.00 40.66 40.49 1kpq h LEU 114 CO 0.03 0.94 -0.09 -0.74 -4.11 0.00 0.00 178.44 174.46 1kpq h HIS 115 N 1.02 -0.24 -0.85 0.17 2.76 -1.53 -2.14 115.15 114.34 1kpq h HIS 115 Ca 0.22 0.00 -0.52 0.00 -2.20 0.00 0.00 60.37 57.87 1kpq h HIS 115 Cb 0.32 0.10 -0.25 0.00 1.55 0.00 0.00 27.41 29.12 1kpq h HIS 115 CO 0.02 -0.15 0.67 -1.91 -1.30 0.00 0.00 177.93 175.27 1kpq n GLU 116 N -5.21 2.29 -2.58 5.26 2.13 -0.54 -4.89 120.64 117.10 1kpq n GLU 116 Ca -0.07 -2.70 -0.41 0.00 0.66 0.00 0.00 57.16 54.64 1kpq n GLU 116 Cb 0.14 -2.06 -0.03 0.00 0.27 0.00 0.00 31.44 29.76 1kpq n GLU 116 CO 0.00 0.00 0.00 -0.46 -0.41 0.00 0.00 177.13 176.26 1kpq s TRP 117 N -3.08 2.33 0.00 4.31 -0.00 0.17 -4.65 118.94 118.03 1kpq s TRP 117 Ca 0.53 -0.13 0.00 0.00 -0.00 0.00 0.00 56.10 56.49 1kpq s TRP 117 Cb 0.42 -4.60 0.00 0.00 -0.00 0.00 0.00 33.47 29.29 1kpq s TRP 117 CO 0.03 -2.03 0.53 1.17 -0.00 0.00 0.00 176.95 176.65 1kpq n LYS 118 N 9.19 0.63 -1.25 5.86 0.00 -1.26 -4.99 118.16 126.35 1kpq n LYS 118 Ca 0.04 -0.67 0.14 0.00 0.00 0.00 0.00 58.31 57.81 1kpq n LYS 118 Cb 0.49 -0.74 -0.07 0.00 0.00 0.00 0.00 35.03 34.71 1kpq n LYS 118 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.40 175.01 1kpq n HIS 119 N -0.14 -2.98 0.10 5.64 -0.00 -1.25 -4.89 115.22 111.70 1kpq n HIS 119 Ca 0.00 1.61 -0.05 0.00 -0.00 0.00 0.00 57.72 59.29 1kpq n HIS 119 Cb 0.27 -2.71 0.05 0.00 -0.00 0.00 0.00 29.99 27.60 1kpq n HIS 119 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 1kpq h PRO 120 N -1.34 0.06 -0.41 -1.40 0.13 -2.00 -3.43 132.00 123.61 1kpq h PRO 120 Ca -0.12 -0.06 0.04 0.00 -0.87 0.00 0.00 66.00 64.99 1kpq h PRO 120 Cb 1.17 0.02 -0.05 0.00 0.13 0.00 0.00 31.00 32.27 1kpq h PRO 120 CO 0.05 0.80 -0.24 0.00 -0.23 0.00 0.00 178.00 178.38 1kpq n GLN 121 N -3.66 -0.18 -1.96 0.86 10.64 -1.26 -4.24 117.38 117.58 1kpq n GLN 121 Ca -0.01 0.71 -0.30 0.00 -1.83 0.00 0.00 57.00 55.56 1kpq n GLN 121 Cb 0.74 -1.04 0.03 0.00 -0.86 0.00 0.00 30.24 29.10 1kpq n GLN 121 CO 0.00 0.00 0.00 -1.12 -1.83 0.00 0.00 177.06 174.11 1kpq s SER 122 N -4.86 5.85 0.00 2.61 0.01 -1.26 -4.94 113.70 111.12 1kpq s SER 122 Ca -0.05 1.22 0.00 0.00 1.31 0.00 0.00 55.95 58.43 1kpq s SER 122 Cb 0.05 -2.17 0.00 0.00 0.21 0.00 0.00 66.02 64.10 1kpq s SER 122 CO 0.26 -1.07 0.00 0.47 0.41 0.00 0.00 173.24 173.31 1kpq n ASP 123 N -2.82 0.00 -0.21 2.44 8.00 -1.26 -3.92 116.55 118.78 1kpq n ASP 123 Ca 0.06 0.00 -0.08 0.00 0.71 0.00 0.00 54.79 55.48 1kpq n ASP 123 Cb 0.56 0.00 0.05 0.00 -0.02 0.00 0.00 41.12 41.71 1kpq n ASP 123 CO 0.00 0.00 0.00 0.25 -0.39 0.00 0.00 177.20 177.06 1kpq h LEU 124 N 0.00 1.03 0.78 0.64 6.46 -1.97 0.60 115.31 122.85 1kpq h LEU 124 Ca 0.00 -0.27 -0.04 0.00 -0.12 0.00 0.00 57.88 57.45 1kpq h LEU 124 Cb 0.00 -0.27 0.01 0.00 -0.73 0.00 0.00 40.66 39.66 1kpq h LEU 124 CO 0.00 1.06 -0.39 -0.07 -0.62 0.00 0.00 178.44 178.41 1kpq h LEU 125 N 0.98 -0.94 -1.56 2.25 4.07 -1.95 -1.45 115.31 116.70 1kpq h LEU 125 Ca 0.18 0.04 0.06 0.00 0.08 0.00 0.00 57.88 58.24 1kpq h LEU 125 Cb 0.51 0.25 -0.03 0.00 1.08 0.00 0.00 40.66 42.47 1kpq h LEU 125 CO 0.02 -0.65 0.38 1.23 -1.08 0.00 0.00 178.44 178.34 1kpq h GLY 126 N -1.07 0.68 0.93 0.83 0.00 -1.90 1.52 103.07 104.05 1kpq h GLY 126 Ca -0.11 -0.22 0.02 0.00 0.00 0.00 0.00 47.33 47.03 1kpq h GLY 126 CO 0.16 0.17 0.56 1.41 0.00 0.00 0.00 176.54 178.84 1kpq h LEU 127 N 0.54 0.95 0.14 3.11 4.07 -0.42 0.70 115.31 124.41 1kpq h LEU 127 Ca 0.25 -0.01 -0.33 0.00 0.08 0.00 0.00 57.88 57.87 1kpq h LEU 127 Cb 0.28 -0.22 -0.00 0.00 1.08 0.00 0.00 40.66 41.80 1kpq h LEU 127 CO -0.07 0.67 -1.66 0.40 -1.08 0.00 0.00 178.44 176.70 1kpq h ILE 128 N 1.12 1.02 0.43 1.22 5.03 -0.05 -3.31 117.51 122.97 1kpq h ILE 128 Ca 0.33 -2.65 -0.02 0.00 -0.12 0.00 0.00 64.86 62.41 1kpq h ILE 128 Cb -0.05 2.74 -0.00 0.00 -3.03 0.00 0.00 36.82 36.48 1kpq h ILE 128 CO -0.10 0.83 -0.25 -0.61 -0.68 0.00 0.00 178.15 177.33 1kpq h GLN 129 N 0.08 -0.62 -0.80 2.37 4.15 0.24 -1.43 115.11 119.11 1kpq h GLN 129 Ca -0.30 0.04 0.18 0.00 0.77 0.00 0.00 58.65 59.35 1kpq h GLN 129 Cb 2.05 0.14 -0.14 0.00 0.21 0.00 0.00 27.48 29.74 1kpq h GLN 129 CO 0.16 -0.42 -0.03 -0.24 -1.93 0.00 0.00 178.83 176.37 1kpq h VAL 130 N -0.65 0.26 -0.06 2.39 3.04 0.24 0.22 116.25 121.70 1kpq h VAL 130 Ca -0.05 -0.02 0.02 0.00 -1.01 0.00 0.00 66.70 65.64 1kpq h VAL 130 Cb 0.53 0.19 -0.03 0.00 -2.01 0.00 0.00 31.29 29.97 1kpq h VAL 130 CO 0.06 0.01 -0.08 0.24 -1.01 0.00 0.00 177.57 176.78 1kpq h MET 131 N 0.07 -0.11 -1.36 4.17 2.86 -1.53 1.50 114.93 120.53 1kpq h MET 131 Ca 0.44 0.01 0.40 0.00 -2.06 0.00 0.00 59.70 58.48 1kpq h MET 131 Cb 0.77 0.03 -0.08 0.00 0.06 0.00 0.00 31.60 32.38 1kpq h MET 131 CO -0.74 -0.07 0.94 0.97 1.06 0.00 0.00 176.91 179.07 1kpq h ILE 132 N -0.12 0.29 0.00 -1.22 2.10 0.50 1.48 117.51 120.54 1kpq h ILE 132 Ca 0.06 -0.03 0.00 0.00 1.08 0.00 0.00 64.86 65.97 1kpq h ILE 132 Cb 0.19 0.20 0.00 0.00 -1.09 0.00 0.00 36.82 36.12 1kpq h ILE 132 CO -0.13 0.01 -0.52 0.52 -1.08 0.00 0.00 178.15 176.95 1kpq n VAL 133 N -4.30 1.22 -0.32 2.19 0.31 -0.24 -0.94 118.33 116.24 1kpq n VAL 133 Ca 0.32 0.25 0.23 0.00 -0.01 0.00 0.00 64.34 65.12 1kpq n VAL 133 Cb 1.38 -2.25 0.44 0.00 -0.91 0.00 0.00 33.84 32.50 1kpq n VAL 133 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 1kpq h VAL 134 N -0.85 0.15 0.00 2.52 2.07 0.28 0.84 116.25 121.25 1kpq h VAL 134 Ca 0.00 -0.05 -0.27 0.00 0.82 0.00 0.00 66.70 67.21 1kpq h VAL 134 Cb 0.52 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 30.25 1kpq h VAL 134 CO 0.00 0.02 -1.64 0.49 0.02 0.00 0.00 177.57 176.46 1kpq n PHE 135 N -5.24 1.01 0.24 1.57 3.01 0.50 -3.28 117.46 115.27 1kpq n PHE 135 Ca 0.30 0.36 0.07 0.00 1.01 0.00 0.00 57.45 59.20 1kpq n PHE 135 Cb 0.99 -1.17 0.60 0.00 -0.01 0.00 0.00 39.48 39.88 1kpq n PHE 135 CO 0.00 0.00 0.00 0.78 1.01 0.00 0.00 176.76 178.55 1kpq h GLY 136 N 3.55 0.00 1.18 1.37 0.00 0.23 -1.42 103.07 107.97 1kpq h GLY 136 Ca -0.26 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 46.89 1kpq h GLY 136 CO 0.07 0.00 -1.31 -0.55 0.00 0.00 0.00 176.54 174.75 1kpq h ASP 137 N 0.00 0.00 0.00 0.19 5.19 -0.22 -3.44 116.42 118.14 1kpq h ASP 137 Ca -0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 1kpq h ASP 137 Cb 0.19 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.70 1kpq h ASP 137 CO 0.01 0.66 0.00 1.21 -3.12 0.00 0.00 179.24 178.00 1kpq n GLU 138 N -2.99 0.00 -2.52 3.56 2.13 -0.56 -5.12 120.64 115.15 1kpq n GLU 138 Ca -0.09 0.00 -0.36 0.00 0.66 0.00 0.00 57.16 57.37 1kpq n GLU 138 Cb 0.86 0.00 -0.04 0.00 0.27 0.00 0.00 31.44 32.54 1kpq n GLU 138 CO 0.00 0.00 0.00 -1.25 -0.41 0.00 0.00 177.13 175.47 1kpq s PRO 139 N 0.00 4.10 0.22 5.31 0.04 -1.08 -4.05 135.00 139.54 1kpq s PRO 139 Ca 0.00 1.52 0.09 0.00 0.04 0.00 0.00 61.00 62.65 1kpq s PRO 139 Cb 0.00 -2.50 0.16 0.00 0.04 0.00 0.00 34.50 32.20 1kpq s PRO 139 CO 0.00 -0.20 1.50 -1.00 0.04 0.00 0.00 177.00 177.34 1kpq h PRO 140 N 2.39 0.01 -6.33 0.56 0.13 -1.90 -3.43 132.00 123.43 1kpq h PRO 140 Ca -0.48 -0.01 -0.55 0.00 -0.87 0.00 0.00 66.00 64.09 1kpq h PRO 140 Cb 1.22 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.33 1kpq h PRO 140 CO 0.62 0.75 0.72 0.14 -0.23 0.00 0.00 178.00 180.00 1kpq s VAL 141 N -3.31 4.17 0.18 1.56 -7.23 -1.26 -1.88 120.40 112.63 1kpq s VAL 141 Ca -0.01 1.51 0.01 0.00 -1.81 0.00 0.00 61.98 61.68 1kpq s VAL 141 Cb 0.12 -3.97 -0.05 0.00 0.56 0.00 0.00 36.38 33.04 1kpq s VAL 141 CO 0.78 0.00 0.04 0.12 -0.31 0.00 0.00 175.10 175.73 1kpq s PHE 142 N 2.21 1.22 0.00 2.82 2.19 -1.26 -4.88 117.98 120.28 1kpq s PHE 142 Ca 0.57 -1.11 0.00 0.00 0.33 0.00 0.00 56.93 56.72 1kpq s PHE 142 Cb -0.26 -0.69 0.00 0.00 -1.31 0.00 0.00 43.02 40.76 1kpq s PHE 142 CO 0.23 -0.31 0.00 0.45 1.83 0.00 0.00 175.22 177.41 1kpq n SER 143 N -0.26 0.00 -4.03 6.13 2.88 -1.26 -1.95 113.62 115.13 1kpq n SER 143 Ca -0.04 0.00 -0.33 0.00 -1.33 0.00 0.00 58.87 57.16 1kpq n SER 143 Cb 0.64 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.99 1kpq n SER 143 CO 0.00 0.00 0.00 -0.60 -1.23 0.00 0.00 175.04 173.21 1kpq s ARG 144 N 0.00 2.36 0.00 -1.46 3.52 -1.26 -5.03 118.95 117.08 1kpq s ARG 144 Ca 0.00 -2.65 0.23 0.00 -0.13 0.00 0.00 55.73 53.18 1kpq s ARG 144 Cb 0.00 -3.56 1.39 0.00 -1.56 0.00 0.00 34.95 31.22 1kpq s ARG 144 CO 0.00 -1.16 1.76 -0.35 -0.81 0.00 0.00 175.30 174.74