#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 -1.14 -4.04 0.00 0.24 -1.26 -4.90 118.33 107.23 1kpq n VAL 3 Ca 0.00 -0.38 -0.10 0.00 -2.04 0.00 0.00 64.34 61.82 1kpq n VAL 3 Cb 0.00 -1.20 -0.08 0.00 -1.47 0.00 0.00 33.84 31.08 1kpq n VAL 3 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1kpq s SER 4 N -4.13 0.15 0.55 -1.34 1.04 -1.26 -5.01 113.70 103.70 1kpq s SER 4 Ca 0.19 -1.01 0.34 0.00 0.48 0.00 0.00 55.95 55.94 1kpq s SER 4 Cb -0.11 0.38 1.51 0.00 0.10 0.00 0.00 66.02 67.90 1kpq s SER 4 CO 0.98 -0.83 1.84 -0.08 0.98 0.00 0.00 173.24 176.13 1kpq h GLU 5 N 2.67 0.00 -0.08 4.02 4.22 -1.98 0.43 114.58 123.85 1kpq h GLU 5 Ca -0.33 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.10 1kpq h GLU 5 Cb 1.22 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.46 1kpq h GLU 5 CO 0.52 0.00 0.02 0.77 -2.18 0.00 0.00 179.01 178.15 1kpq h SER 6 N 0.00 0.12 0.37 1.04 0.02 -1.95 -1.44 113.55 111.72 1kpq h SER 6 Ca 0.48 -0.22 -0.02 0.00 -0.84 0.00 0.00 61.79 61.20 1kpq h SER 6 Cb 1.97 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 64.48 1kpq h SER 6 CO -0.01 0.31 -0.18 -0.61 -1.14 0.00 0.00 176.83 175.21 1kpq h GLN 7 N -0.07 -0.48 -1.00 3.45 5.75 -0.64 -2.61 115.11 119.52 1kpq h GLN 7 Ca 0.03 0.03 0.35 0.00 -0.15 0.00 0.00 58.65 58.91 1kpq h GLN 7 Cb 0.23 0.11 -0.16 0.00 1.07 0.00 0.00 27.48 28.73 1kpq h GLN 7 CO -0.00 -0.16 0.55 -0.07 -2.65 0.00 0.00 178.83 176.50 1kpq h LEU 8 N -0.95 0.44 -0.12 -2.39 -0.00 -0.85 1.21 115.31 112.66 1kpq h LEU 8 Ca -0.05 0.21 -0.00 0.00 -0.00 0.00 0.00 57.88 58.04 1kpq h LEU 8 Cb 0.53 0.18 -0.01 0.00 -0.00 0.00 0.00 40.66 41.37 1kpq h LEU 8 CO 0.08 -0.23 0.06 0.50 -0.00 0.00 0.00 178.44 178.85 1kpq h LYS 9 N 0.22 0.17 0.00 1.13 3.64 -1.17 0.21 116.57 120.77 1kpq h LYS 9 Ca 0.77 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 60.11 1kpq h LYS 9 Cb 1.85 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 33.63 1kpq h LYS 9 CO -0.66 0.24 -0.04 -0.22 -2.27 0.00 0.00 179.45 176.50 1kpq h LYS 10 N 0.06 0.00 0.05 1.90 3.64 0.16 1.41 116.57 123.80 1kpq h LYS 10 Ca 0.04 0.00 -0.25 0.00 -1.27 0.00 0.00 60.65 59.17 1kpq h LYS 10 Cb 0.13 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 31.93 1kpq h LYS 10 CO -0.00 0.04 -1.22 0.52 -2.27 0.00 0.00 179.45 176.51 1kpq h MET 11 N 0.00 0.12 -0.38 1.90 2.86 0.95 -3.27 114.93 117.10 1kpq h MET 11 Ca -0.00 -0.20 0.00 0.00 -2.06 0.00 0.00 59.70 57.44 1kpq h MET 11 Cb 0.18 0.07 0.00 0.00 0.06 0.00 0.00 31.60 31.91 1kpq h MET 11 CO 0.01 1.03 0.00 1.33 1.06 0.00 0.00 176.91 180.33 1kpq n VAL 12 N -3.39 1.68 0.14 -2.22 0.24 0.60 -4.41 118.33 110.99 1kpq n VAL 12 Ca -0.07 -1.38 0.02 0.00 -2.04 0.00 0.00 64.34 60.87 1kpq n VAL 12 Cb 0.99 0.13 0.13 0.00 -1.47 0.00 0.00 33.84 33.62 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 2.40 0.00 0.98 -1.34 0.02 0.18 -3.06 113.55 112.72 1kpq h SER 13 Ca 0.00 0.00 -0.16 0.00 -0.84 0.00 0.00 61.79 60.79 1kpq h SER 13 Cb 1.17 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.68 1kpq h SER 13 CO 0.14 0.55 -1.09 0.50 -1.14 0.00 0.00 176.83 175.79 1kpq h LYS 14 N 0.00 0.00 -6.33 3.45 3.11 -1.78 -3.46 116.57 111.57 1kpq h LYS 14 Ca -0.01 0.00 -0.61 0.00 -2.81 0.00 0.00 60.65 57.23 1kpq h LYS 14 Cb 1.25 0.00 0.03 0.00 -1.00 0.00 0.00 32.23 32.51 1kpq h LYS 14 CO 0.07 0.43 1.04 0.66 -2.81 0.00 0.00 179.45 178.84 1kpq n TYR 15 N -3.05 2.32 0.32 1.91 4.02 -1.16 -4.88 117.16 116.65 1kpq n TYR 15 Ca -0.05 0.04 -0.17 0.00 -0.01 0.00 0.00 57.90 57.71 1kpq n TYR 15 Cb 0.82 -2.64 -0.09 0.00 -0.02 0.00 0.00 39.34 37.41 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 8.54 -0.75 -1.36 -0.72 3.64 -1.88 -2.64 116.57 121.39 1kpq h LYS 16 Ca -0.48 0.05 -0.38 0.00 -1.27 0.00 0.00 60.65 58.57 1kpq h LYS 16 Cb 1.27 0.17 -0.17 0.00 -0.41 0.00 0.00 32.23 33.09 1kpq h LYS 16 CO 0.94 -0.48 0.49 0.66 -2.27 0.00 0.00 179.45 178.79 1kpq n TYR 17 N -5.41 1.87 0.19 1.91 4.01 -1.22 -4.46 117.16 114.04 1kpq n TYR 17 Ca -0.13 -2.06 0.06 0.00 -0.16 0.00 0.00 57.90 55.62 1kpq n TYR 17 Cb 0.33 -1.00 0.55 0.00 -0.31 0.00 0.00 39.34 38.91 1kpq n TYR 17 CO 0.00 0.00 0.00 0.07 -0.46 0.00 0.00 176.86 176.47 1kpq h ARG 18 N 1.44 0.14 -0.40 -0.72 0.11 -1.73 0.21 114.38 113.43 1kpq h ARG 18 Ca 0.36 -0.01 -0.08 0.00 0.10 0.00 0.00 59.98 60.34 1kpq h ARG 18 Cb 1.06 -0.03 -0.01 0.00 1.11 0.00 0.00 29.97 32.09 1kpq h ARG 18 CO 0.89 0.14 -0.06 -0.44 0.10 0.00 0.00 179.97 180.60 1kpq h ASP 19 N 0.14 0.75 0.26 0.08 5.19 -1.85 1.45 116.42 122.44 1kpq h ASP 19 Ca 0.04 -0.34 -0.14 0.00 -0.62 0.00 0.00 57.03 55.96 1kpq h ASP 19 Cb 0.07 -0.20 -0.01 0.00 0.18 0.00 0.00 39.33 39.37 1kpq h ASP 19 CO -0.00 0.91 -0.56 0.25 -3.12 0.00 0.00 179.24 176.73 1kpq h LEU 20 N 0.56 0.35 0.09 1.55 6.46 -1.64 -0.48 115.31 122.20 1kpq h LEU 20 Ca 0.11 -0.19 -0.00 0.00 -0.12 0.00 0.00 57.88 57.67 1kpq h LEU 20 Cb 0.57 -0.10 0.00 0.00 -0.73 0.00 0.00 40.66 40.40 1kpq h LEU 20 CO 0.03 0.84 -0.04 0.74 -0.62 0.00 0.00 178.44 179.39 1kpq h THR 21 N 0.24 1.04 -0.69 1.05 2.02 -0.32 -0.52 112.91 115.74 1kpq h THR 21 Ca 0.00 -1.43 0.08 0.00 0.77 0.00 0.00 66.41 65.83 1kpq h THR 21 Cb 1.05 1.83 -0.06 0.00 -1.74 0.00 0.00 68.15 69.23 1kpq h THR 21 CO 0.09 0.30 0.36 0.58 0.37 0.00 0.00 175.52 177.22 1kpq h VAL 22 N -0.88 0.89 -0.07 3.16 2.07 0.20 0.96 116.25 122.59 1kpq h VAL 22 Ca -0.01 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.29 1kpq h VAL 22 Cb 0.58 0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 30.56 1kpq h VAL 22 CO 0.02 0.11 0.02 -0.09 0.02 0.00 0.00 177.57 177.65 1kpq h ARG 23 N 0.63 0.11 -0.66 1.57 2.43 -1.15 0.32 114.38 117.62 1kpq h ARG 23 Ca 0.33 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.45 1kpq h ARG 23 Cb 0.29 -0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 29.80 1kpq h ARG 23 CO -0.23 0.29 0.31 0.93 -1.51 0.00 0.00 179.97 179.75 1kpq h GLU 24 N -0.09 0.94 0.57 0.20 4.39 -0.32 -2.50 114.58 117.77 1kpq h GLU 24 Ca 0.02 -0.13 -0.03 0.00 0.34 0.00 0.00 59.36 59.57 1kpq h GLU 24 Cb 0.22 -0.18 0.01 0.00 -0.10 0.00 0.00 28.75 28.70 1kpq h GLU 24 CO -0.00 0.73 -0.27 1.15 -1.16 0.00 0.00 179.01 179.46 1kpq h THR 25 N 0.94 0.07 -1.00 1.13 2.02 0.12 0.24 112.91 116.42 1kpq h THR 25 Ca 0.23 -0.44 0.42 0.00 0.77 0.00 0.00 66.41 67.38 1kpq h THR 25 Cb 0.11 0.11 -0.18 0.00 -1.74 0.00 0.00 68.15 66.45 1kpq h THR 25 CO -0.03 0.01 0.54 1.62 0.37 0.00 0.00 175.52 178.03 1kpq h VAL 26 N -1.17 0.01 0.16 3.16 3.04 -0.30 0.82 116.25 121.97 1kpq h VAL 26 Ca -0.08 -0.00 -0.01 0.00 -1.01 0.00 0.00 66.70 65.60 1kpq h VAL 26 Cb 0.61 -0.00 0.00 0.00 -2.01 0.00 0.00 31.29 29.89 1kpq h VAL 26 CO 0.13 0.00 -0.08 -1.13 -1.01 0.00 0.00 177.57 175.48 1kpq h ASN 27 N 0.01 -0.19 -0.82 3.17 -0.73 -1.36 0.31 115.58 115.98 1kpq h ASN 27 Ca 0.84 -0.28 0.18 0.00 1.87 0.00 0.00 56.30 58.92 1kpq h ASN 27 Cb 2.22 0.05 -0.15 0.00 0.27 0.00 0.00 38.32 40.71 1kpq h ASN 27 CO -0.76 0.38 -0.12 0.58 -0.37 0.00 0.00 177.43 177.14 1kpq h VAL 28 N -0.96 0.21 0.18 2.57 2.07 0.34 1.75 116.25 122.40 1kpq h VAL 28 Ca -0.02 -0.01 -0.01 0.00 0.82 0.00 0.00 66.70 67.48 1kpq h VAL 28 Cb 0.45 0.18 0.00 0.00 -1.52 0.00 0.00 31.29 30.40 1kpq h VAL 28 CO 0.04 0.01 -0.09 0.16 0.02 0.00 0.00 177.57 177.70 1kpq h ILE 29 N 0.03 0.87 -0.90 4.57 3.07 0.30 0.46 117.51 125.92 1kpq h ILE 29 Ca 0.42 -0.99 0.22 0.00 1.55 0.00 0.00 64.86 66.07 1kpq h ILE 29 Cb 0.71 1.40 -0.13 0.00 -0.27 0.00 0.00 36.82 38.53 1kpq h ILE 29 CO -0.80 0.20 0.40 0.74 -1.05 0.00 0.00 178.15 177.64 1kpq h THR 30 N -0.79 0.47 -0.01 0.16 2.02 0.14 0.09 112.91 115.00 1kpq h THR 30 Ca -0.03 -0.14 -0.08 0.00 0.77 0.00 0.00 66.41 66.94 1kpq h THR 30 Cb 0.52 0.03 0.01 0.00 -1.74 0.00 0.00 68.15 66.97 1kpq h THR 30 CO 0.04 0.07 -0.31 0.25 0.37 0.00 0.00 175.52 175.94 1kpq h LEU 31 N 0.40 0.28 -8.20 2.58 6.46 0.26 -3.43 115.31 113.66 1kpq h LEU 31 Ca 0.57 -0.77 -0.67 0.00 -0.12 0.00 0.00 57.88 56.89 1kpq h LEU 31 Cb 1.09 -0.09 -0.31 0.00 -0.73 0.00 0.00 40.66 40.62 1kpq h LEU 31 CO -0.53 1.01 -0.74 -0.47 -0.62 0.00 0.00 178.44 177.09 1kpq s TYR 32 N -3.17 3.04 0.06 1.25 6.14 0.16 -4.96 117.35 119.87 1kpq s TYR 32 Ca -0.15 -1.41 0.08 0.00 0.64 0.00 0.00 57.07 56.22 1kpq s TYR 32 Cb 0.01 -2.07 -0.22 0.00 0.42 0.00 0.00 41.96 40.10 1kpq s TYR 32 CO 0.76 -0.69 1.05 0.87 0.64 0.00 0.00 175.55 178.18 1kpq h LYS 33 N 8.04 0.03 -0.58 4.97 1.79 -1.79 -3.25 116.57 125.78 1kpq h LYS 33 Ca -0.35 -0.05 0.07 0.00 -2.18 0.00 0.00 60.65 58.14 1kpq h LYS 33 Cb 1.12 0.02 -0.03 0.00 -1.58 0.00 0.00 32.23 31.75 1kpq h LYS 33 CO 0.58 0.86 0.38 -0.44 -1.08 0.00 0.00 179.45 179.76 1kpq h ASP 34 N 0.01 0.46 -3.07 0.86 5.19 -1.88 -3.40 116.42 114.59 1kpq h ASP 34 Ca -0.12 0.00 -0.53 0.00 -0.62 0.00 0.00 57.03 55.76 1kpq h ASP 34 Cb 1.87 -0.10 0.01 0.00 0.18 0.00 0.00 39.33 41.29 1kpq h ASP 34 CO 0.12 0.30 0.67 -0.76 -3.12 0.00 0.00 179.24 176.45 1kpq s LEU 35 N -9.47 4.36 -0.16 1.55 2.01 -1.23 -4.15 118.68 111.60 1kpq s LEU 35 Ca -0.08 2.13 0.00 0.00 0.01 0.00 0.00 54.13 56.19 1kpq s LEU 35 Cb 0.19 -3.58 0.03 0.00 0.01 0.00 0.00 46.19 42.84 1kpq s LEU 35 CO 0.75 -0.58 -0.13 -0.75 1.01 0.00 0.00 176.35 176.65 1kpq s LYS 36 N 1.35 2.17 0.19 1.70 2.20 0.01 -4.84 119.74 122.53 1kpq s LYS 36 Ca 0.61 -0.61 -0.30 0.00 -0.36 0.00 0.00 55.97 55.31 1kpq s LYS 36 Cb -0.32 -2.16 -0.08 0.00 -1.51 0.00 0.00 37.83 33.76 1kpq s LYS 36 CO 0.29 -0.29 1.12 -1.25 -0.36 0.00 0.00 175.35 174.85 1kpq s PRO 37 N 1.48 4.58 0.20 4.03 0.04 -1.26 -2.30 135.00 141.76 1kpq s PRO 37 Ca 0.03 1.75 0.02 0.00 0.04 0.00 0.00 61.00 62.84 1kpq s PRO 37 Cb -0.14 -3.26 -0.05 0.00 0.04 0.00 0.00 34.50 31.09 1kpq s PRO 37 CO -0.10 0.06 0.02 0.08 0.04 0.00 0.00 177.00 177.11 1kpq s VAL 38 N -0.32 0.69 -0.24 -0.36 1.01 0.53 -4.98 120.40 116.73 1kpq s VAL 38 Ca 0.49 -1.99 0.01 0.00 0.00 0.00 0.00 61.98 60.49 1kpq s VAL 38 Cb -0.30 -2.25 0.06 0.00 0.00 0.00 0.00 36.38 33.88 1kpq s VAL 38 CO 0.36 -0.36 -0.05 -0.22 0.00 0.00 0.00 175.10 174.83 1kpq s LEU 39 N -3.22 2.58 -0.05 3.92 1.98 -1.26 -0.34 118.68 122.30 1kpq s LEU 39 Ca 0.27 -1.19 0.02 0.00 -2.89 0.00 0.00 54.13 50.35 1kpq s LEU 39 Cb 0.06 -1.18 0.01 0.00 0.66 0.00 0.00 46.19 45.75 1kpq s LEU 39 CO 0.07 -0.24 -0.08 -0.62 -1.89 0.00 0.00 176.35 173.59 1kpq s ASP 40 N 1.39 1.27 -0.31 3.68 -1.08 -0.14 -4.96 116.67 116.53 1kpq s ASP 40 Ca -0.06 -0.20 -0.25 0.00 -0.52 0.00 0.00 52.55 51.53 1kpq s ASP 40 Cb -0.19 -0.55 0.00 0.00 -1.46 0.00 0.00 42.92 40.73 1kpq s ASP 40 CO -0.06 0.00 0.85 -0.44 0.52 0.00 0.00 175.17 176.04 1kpq s SER 41 N 0.66 6.73 -0.14 -0.34 0.01 -1.26 -2.21 113.70 117.14 1kpq s SER 41 Ca -0.11 0.76 -0.29 0.00 1.31 0.00 0.00 55.95 57.62 1kpq s SER 41 Cb -0.14 -2.44 -0.01 0.00 0.21 0.00 0.00 66.02 63.65 1kpq s SER 41 CO 0.02 -0.67 1.00 -0.47 0.41 0.00 0.00 173.24 173.53 1kpq s TYR 42 N 3.09 3.46 0.08 2.43 5.04 -0.17 -4.73 117.35 126.56 1kpq s TYR 42 Ca 0.35 1.53 -0.17 0.00 -2.44 0.00 0.00 57.07 56.34 1kpq s TYR 42 Cb -0.14 -3.19 -0.07 0.00 0.35 0.00 0.00 41.96 38.92 1kpq s TYR 42 CO 0.13 -0.29 0.54 0.14 -1.34 0.00 0.00 175.55 174.73 1kpq s VAL 43 N 2.31 4.82 -1.26 3.14 -7.23 -1.26 -2.55 120.40 118.36 1kpq s VAL 43 Ca 0.46 1.05 -0.08 0.00 -1.81 0.00 0.00 61.98 61.60 1kpq s VAL 43 Cb -0.17 -3.82 0.18 0.00 0.56 0.00 0.00 36.38 33.12 1kpq s VAL 43 CO 0.14 0.47 1.91 0.49 -0.31 0.00 0.00 175.10 177.80 1kpq n PHE 44 N 1.47 2.80 -2.97 2.82 3.72 -0.92 -4.53 117.46 119.85 1kpq n PHE 44 Ca -0.09 -2.76 -0.22 0.00 -0.05 0.00 0.00 57.45 54.32 1kpq n PHE 44 Cb 0.51 -1.85 0.02 0.00 -0.94 0.00 0.00 39.48 37.22 1kpq n PHE 44 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 1kpq n ASN 45 N 3.29 -5.53 -0.44 4.37 4.13 -1.26 0.03 115.26 119.85 1kpq n ASN 45 Ca 0.41 -0.24 -0.04 0.00 1.68 0.00 0.00 54.58 56.39 1kpq n ASN 45 Cb 0.34 -4.51 -0.01 0.00 -1.54 0.00 0.00 39.78 34.07 1kpq n ASN 45 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87 1kpq n ASP 46 N -2.37 -2.57 -0.00 6.41 2.03 -1.26 -4.91 116.55 113.87 1kpq n ASP 46 Ca -0.12 0.04 0.08 0.00 0.52 0.00 0.00 54.79 55.31 1kpq n ASP 46 Cb 0.61 -1.43 -0.11 0.00 -0.72 0.00 0.00 41.12 39.48 1kpq n ASP 46 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1kpq n GLY 47 N -1.52 -0.65 3.97 0.27 0.00 0.10 -5.06 105.19 102.30 1kpq n GLY 47 Ca -0.05 -0.42 0.02 0.00 0.00 0.00 0.00 46.02 45.57 1kpq n GLY 47 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1kpq s SER 48 N -3.31 0.00 -0.26 1.61 0.15 -1.26 -4.87 113.70 105.76 1kpq s SER 48 Ca -0.01 -0.23 -0.01 0.00 0.70 0.00 0.00 55.95 56.40 1kpq s SER 48 Cb 0.11 0.17 0.14 0.00 -1.71 0.00 0.00 66.02 64.73 1kpq s SER 48 CO 0.68 -0.34 0.36 -0.94 1.20 0.00 0.00 173.24 174.20 1kpq s SER 49 N -3.75 0.63 -0.15 5.45 1.04 -1.26 -2.17 113.70 113.49 1kpq s SER 49 Ca 0.28 -0.19 -0.02 0.00 0.48 0.00 0.00 55.95 56.51 1kpq s SER 49 Cb -0.00 0.95 -0.02 0.00 0.10 0.00 0.00 66.02 67.05 1kpq s SER 49 CO -0.00 -0.34 -0.08 -0.13 0.98 0.00 0.00 173.24 173.67 1kpq s ARG 50 N 2.50 3.48 -0.37 4.02 0.52 -1.06 -4.95 118.95 123.09 1kpq s ARG 50 Ca 0.11 -0.62 -0.29 0.00 -0.52 0.00 0.00 55.73 54.41 1kpq s ARG 50 Cb -0.14 -2.79 -0.00 0.00 0.52 0.00 0.00 34.95 32.54 1kpq s ARG 50 CO -0.23 0.15 1.53 -1.21 0.02 0.00 0.00 175.30 175.56 1kpq s GLU 51 N 0.56 3.54 0.06 3.54 8.01 -1.26 -1.00 118.70 132.15 1kpq s GLU 51 Ca -0.06 1.15 0.07 0.00 0.01 0.00 0.00 54.97 56.14 1kpq s GLU 51 Cb -0.15 -4.07 -0.03 0.00 -4.31 0.00 0.00 34.13 25.58 1kpq s GLU 51 CO 0.03 -1.61 -0.18 -0.51 0.01 0.00 0.00 175.26 173.00 1kpq s LEU 52 N 5.78 2.21 0.15 1.80 2.01 -0.94 -4.92 118.68 124.76 1kpq s LEU 52 Ca 0.67 -0.55 -0.25 0.00 0.01 0.00 0.00 54.13 54.01 1kpq s LEU 52 Cb -0.17 -0.80 -0.08 0.00 0.01 0.00 0.00 46.19 45.15 1kpq s LEU 52 CO 0.32 0.08 0.77 -0.32 1.01 0.00 0.00 176.35 178.21 1kpq s MET 53 N -1.37 4.55 -0.02 1.70 1.75 -1.26 -0.97 119.30 123.69 1kpq s MET 53 Ca 0.05 1.14 0.06 0.00 -1.25 0.00 0.00 55.69 55.69 1kpq s MET 53 Cb -0.09 -3.28 -0.01 0.00 2.84 0.00 0.00 34.83 34.29 1kpq s MET 53 CO 0.02 0.53 -0.20 0.54 -0.65 0.00 0.00 175.02 175.27 1kpq s ASN 54 N -1.00 2.35 -0.33 1.11 4.22 0.54 0.89 114.94 122.72 1kpq s ASN 54 Ca 0.36 -0.36 -0.08 0.00 -2.14 0.00 0.00 52.86 50.63 1kpq s ASN 54 Cb -0.23 -0.29 0.02 0.00 1.28 0.00 0.00 41.25 42.03 1kpq s ASN 54 CO 0.26 0.24 0.14 -0.76 -2.04 0.00 0.00 177.10 174.94 1kpq s LEU 55 N -0.44 4.29 -0.11 3.54 1.43 -0.37 -0.35 118.68 126.67 1kpq s LEU 55 Ca 0.07 -0.88 0.03 0.00 -1.03 0.00 0.00 54.13 52.32 1kpq s LEU 55 Cb -0.08 -1.94 0.00 0.00 0.03 0.00 0.00 46.19 44.20 1kpq s LEU 55 CO -0.01 -0.29 -0.23 0.28 0.23 0.00 0.00 176.35 176.34 1kpq s THR 56 N 1.51 2.03 0.06 5.49 -1.32 -0.97 -0.52 115.64 121.92 1kpq s THR 56 Ca 0.02 -0.99 -0.27 0.00 -1.21 0.00 0.00 61.69 59.23 1kpq s THR 56 Cb -0.18 -1.77 0.09 0.00 -1.51 0.00 0.00 72.50 69.12 1kpq s THR 56 CO 0.04 0.55 0.96 -0.83 -2.21 0.00 0.00 174.62 173.14 1kpq s GLY 57 N 0.52 -0.35 0.01 6.08 0.00 -0.90 -0.80 107.32 111.87 1kpq s GLY 57 Ca -0.15 0.61 0.08 0.00 0.00 0.00 0.00 44.72 45.26 1kpq s GLY 57 CO 0.05 0.18 -0.25 -0.51 0.00 0.00 0.00 173.10 172.57 1kpq s THR 58 N -3.11 2.20 0.09 0.90 -4.23 -1.26 0.12 115.64 110.35 1kpq s THR 58 Ca 0.09 -1.19 0.08 0.00 -1.18 0.00 0.00 61.69 59.49 1kpq s THR 58 Cb -0.01 -1.81 -0.04 0.00 1.34 0.00 0.00 72.50 71.98 1kpq s THR 58 CO -0.03 0.49 -0.16 0.27 -0.54 0.00 0.00 174.62 174.64 1kpq s ILE 59 N -0.71 2.95 -0.01 2.99 -4.36 -0.90 -4.74 121.20 116.43 1kpq s ILE 59 Ca 0.11 -1.34 -0.30 0.00 -0.26 0.00 0.00 60.65 58.86 1kpq s ILE 59 Cb -0.10 -2.33 -0.04 0.00 1.25 0.00 0.00 42.46 41.24 1kpq s ILE 59 CO 0.01 0.18 1.19 -2.16 0.24 0.00 0.00 174.94 174.40 1kpq s PRO 60 N -1.92 4.40 -0.33 0.37 0.04 -1.25 -2.01 135.00 134.29 1kpq s PRO 60 Ca 0.18 1.70 -0.00 0.00 0.04 0.00 0.00 61.00 62.91 1kpq s PRO 60 Cb -0.11 -3.47 0.11 0.00 0.04 0.00 0.00 34.50 31.07 1kpq s PRO 60 CO 0.09 -0.35 0.12 0.08 0.04 0.00 0.00 177.00 176.98 1kpq s VAL 61 N 1.69 0.94 0.02 -0.36 1.01 -0.02 -4.67 120.40 119.00 1kpq s VAL 61 Ca 0.57 -1.57 -0.30 0.00 0.00 0.00 0.00 61.98 60.68 1kpq s VAL 61 Cb -0.26 -1.70 -0.05 0.00 0.00 0.00 0.00 36.38 34.37 1kpq s VAL 61 CO 0.25 -0.71 1.18 -2.16 0.00 0.00 0.00 175.10 173.65 1kpq s PRO 62 N 1.43 4.42 -0.15 2.72 0.04 -1.26 -1.18 135.00 141.02 1kpq s PRO 62 Ca 0.11 1.70 -0.15 0.00 0.04 0.00 0.00 61.00 62.70 1kpq s PRO 62 Cb -0.18 -3.43 -0.05 0.00 0.04 0.00 0.00 34.50 30.88 1kpq s PRO 62 CO -0.21 -0.30 -0.29 0.98 0.04 0.00 0.00 177.00 177.23 1kpq n TYR 63 N 4.35 0.00 -2.85 0.56 4.19 -0.78 -4.74 117.16 117.89 1kpq n TYR 63 Ca 0.09 0.00 -0.11 0.00 3.31 0.00 0.00 57.90 61.19 1kpq n TYR 63 Cb 0.47 -0.41 0.06 0.00 0.49 0.00 0.00 39.34 39.95 1kpq n TYR 63 CO 0.00 0.00 0.00 0.54 0.91 0.00 0.00 176.86 178.31 1kpq n ARG 64 N -4.11 0.99 0.00 2.98 5.12 -1.26 -4.91 116.66 115.46 1kpq n ARG 64 Ca -0.11 -2.28 0.00 0.00 -1.93 0.00 0.00 57.85 53.52 1kpq n ARG 64 Cb 0.43 -1.22 0.00 0.00 -1.16 0.00 0.00 32.46 30.51 1kpq n ARG 64 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1kpq n GLY 65 N 0.43 3.13 3.83 -0.13 0.00 -1.26 -5.05 105.19 106.14 1kpq n GLY 65 Ca 0.11 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.88 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 -1.13 5.65 -0.12 1.61 -0.87 -1.26 -5.11 114.94 113.71 1kpq s ASN 66 Ca 0.00 -0.11 0.01 0.00 -1.57 0.00 0.00 52.86 51.19 1kpq s ASN 66 Cb 0.00 -1.51 -0.01 0.00 -0.02 0.00 0.00 41.25 39.71 1kpq s ASN 66 CO 0.00 0.04 -0.16 -0.89 -2.57 0.00 0.00 177.10 173.52 1kpq s THR 67 N -1.84 2.83 0.18 1.60 2.01 -1.26 -1.87 115.64 117.28 1kpq s THR 67 Ca 0.32 -0.74 0.05 0.00 0.31 0.00 0.00 61.69 61.63 1kpq s THR 67 Cb -0.10 -2.16 -0.04 0.00 0.01 0.00 0.00 72.50 70.21 1kpq s THR 67 CO 0.25 0.53 0.15 -0.31 -0.69 0.00 0.00 174.62 174.54 1kpq s TYR 68 N 0.32 3.14 -0.65 4.92 1.51 -0.33 -4.87 117.35 121.39 1kpq s TYR 68 Ca -0.12 -0.03 0.01 0.00 -1.01 0.00 0.00 57.07 55.91 1kpq s TYR 68 Cb -0.16 -1.49 0.16 0.00 -0.11 0.00 0.00 41.96 40.36 1kpq s TYR 68 CO 0.06 0.52 0.45 -0.80 -1.11 0.00 0.00 175.55 174.68 1kpq s ASN 69 N -3.23 5.01 -0.30 2.29 0.01 -1.26 -0.84 114.94 116.62 1kpq s ASN 69 Ca 0.31 -3.24 -0.29 0.00 -0.71 0.00 0.00 52.86 48.93 1kpq s ASN 69 Cb -0.10 -1.76 -0.00 0.00 0.41 0.00 0.00 41.25 39.80 1kpq s ASN 69 CO 0.24 -0.24 1.40 -0.63 -1.51 0.00 0.00 177.10 176.36 1kpq s ILE 70 N -0.61 3.99 0.03 0.60 -1.09 -0.85 -4.75 121.20 118.51 1kpq s ILE 70 Ca 0.20 1.09 -0.30 0.00 -2.23 0.00 0.00 60.65 59.41 1kpq s ILE 70 Cb -0.17 -4.05 -0.05 0.00 -1.58 0.00 0.00 42.46 36.61 1kpq s ILE 70 CO -0.06 -0.48 1.19 -2.16 -1.23 0.00 0.00 174.94 172.20 1kpq s PRO 71 N 4.44 4.42 -0.03 2.79 0.04 -1.26 -2.11 135.00 143.29 1kpq s PRO 71 Ca 0.61 1.72 0.07 0.00 0.04 0.00 0.00 61.00 63.44 1kpq s PRO 71 Cb -0.18 -3.41 -0.02 0.00 0.04 0.00 0.00 34.50 30.93 1kpq s PRO 71 CO 0.26 -0.29 -0.24 0.96 0.04 0.00 0.00 177.00 177.73 1kpq s ILE 72 N 1.35 2.20 -0.00 0.56 -5.25 0.12 -2.92 121.20 117.24 1kpq s ILE 72 Ca 0.58 -1.04 0.07 0.00 -0.99 0.00 0.00 60.65 59.26 1kpq s ILE 72 Cb -0.28 -1.78 -0.02 0.00 2.95 0.00 0.00 42.46 43.33 1kpq s ILE 72 CO 0.27 0.58 -0.23 0.00 -1.79 0.00 0.00 174.94 173.78 1kpq s LEU 74 N -0.66 2.35 -0.10 0.00 0.20 0.32 -2.50 118.68 118.30 1kpq s LEU 74 Ca 0.09 -0.72 0.02 0.00 0.69 0.00 0.00 54.13 54.20 1kpq s LEU 74 Cb -0.09 -0.11 0.01 0.00 -0.43 0.00 0.00 46.19 45.57 1kpq s LEU 74 CO -0.00 -0.31 -0.15 0.26 -0.29 0.00 0.00 176.35 175.86 1kpq s TRP 75 N -2.26 1.89 0.62 5.38 0.52 -1.04 -1.24 118.94 122.82 1kpq s TRP 75 Ca -0.02 -0.85 -0.02 0.00 0.02 0.00 0.00 56.10 55.23 1kpq s TRP 75 Cb -0.04 -1.37 0.05 0.00 -1.15 0.00 0.00 33.47 30.96 1kpq s TRP 75 CO -0.02 -0.43 0.88 -0.51 0.02 0.00 0.00 176.95 176.89 1kpq s LEU 76 N 0.90 3.08 0.20 2.99 2.01 0.26 -2.42 118.68 125.70 1kpq s LEU 76 Ca -0.09 0.13 -0.12 0.00 0.01 0.00 0.00 54.13 54.07 1kpq s LEU 76 Cb -0.15 -2.89 0.00 0.00 0.01 0.00 0.00 46.19 43.16 1kpq s LEU 76 CO -0.00 -1.37 0.40 -1.48 1.01 0.00 0.00 176.35 174.91 1kpq s LEU 77 N -4.97 0.56 -0.16 1.79 -0.00 -1.26 -4.52 118.68 110.12 1kpq s LEU 77 Ca 0.59 -0.81 0.06 0.00 -0.00 0.00 0.00 54.13 53.97 1kpq s LEU 77 Cb -0.10 1.57 -0.23 0.00 -0.00 0.00 0.00 46.19 47.44 1kpq s LEU 77 CO 0.41 -1.01 0.21 0.47 -0.00 0.00 0.00 176.35 176.44 1kpq n ASP 78 N -0.30 1.31 0.00 1.48 9.92 -1.26 -4.87 116.55 122.83 1kpq n ASP 78 Ca -0.06 0.12 0.00 0.00 -0.53 0.00 0.00 54.79 54.32 1kpq n ASP 78 Cb 0.63 -0.13 0.00 0.00 -0.64 0.00 0.00 41.12 40.97 1kpq n ASP 78 CO 0.00 0.00 0.00 1.07 0.13 0.00 0.00 177.20 178.40 1kpq n THR 79 N -3.15 0.00 -2.22 -3.53 5.66 -1.26 -3.44 114.28 106.34 1kpq n THR 79 Ca -0.32 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 60.39 1kpq n THR 79 Cb 1.06 0.00 0.02 0.00 -1.55 0.00 0.00 70.33 69.86 1kpq n THR 79 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1kpq s TYR 80 N -1.22 3.44 0.06 1.09 -0.85 -1.26 -1.46 117.35 117.15 1kpq s TYR 80 Ca 0.00 0.94 -0.16 0.00 -0.52 0.00 0.00 57.07 57.33 1kpq s TYR 80 Cb 0.00 -2.69 -0.21 0.00 0.38 0.00 0.00 41.96 39.44 1kpq s TYR 80 CO 0.00 -0.72 1.20 -1.00 -1.52 0.00 0.00 175.55 173.50 1kpq h PRO 81 N -0.21 0.62 0.00 -3.49 0.13 -1.99 -3.40 132.00 123.66 1kpq h PRO 81 Ca -0.45 -0.60 -0.33 0.00 -0.87 0.00 0.00 66.00 63.75 1kpq h PRO 81 Cb 1.23 0.16 -0.05 0.00 0.13 0.00 0.00 31.00 32.46 1kpq h PRO 81 CO 0.62 1.21 -2.05 0.66 -0.23 0.00 0.00 178.00 178.21 1kpq n TYR 82 N -4.03 0.00 0.00 1.56 4.02 -1.24 -5.06 117.16 112.41 1kpq n TYR 82 Ca -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.79 1kpq n TYR 82 Cb 0.76 -0.77 0.00 0.00 -0.02 0.00 0.00 39.34 39.31 1kpq n TYR 82 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 176.86 174.14 1kpq n ASN 83 N -4.09 0.00 -4.78 7.72 2.85 -0.54 -4.97 115.26 111.46 1kpq n ASN 83 Ca -0.40 0.00 -0.37 0.00 -0.11 0.00 0.00 54.58 53.69 1kpq n ASN 83 Cb 0.76 0.00 -0.04 0.00 1.24 0.00 0.00 39.78 41.74 1kpq n ASN 83 CO 0.00 0.00 0.00 -2.16 -2.11 0.00 0.00 177.26 172.99 1kpq s PRO 84 N 0.00 4.28 0.91 1.20 0.04 -1.26 -4.73 135.00 135.44 1kpq s PRO 84 Ca 0.00 1.58 -0.15 0.00 0.04 0.00 0.00 61.00 62.47 1kpq s PRO 84 Cb 0.00 -2.71 0.22 0.00 0.04 0.00 0.00 34.50 32.05 1kpq s PRO 84 CO 0.00 -0.05 1.01 -0.35 0.04 0.00 0.00 177.00 177.64 1kpq n PRO 85 N 0.25 -1.92 -4.18 0.56 -0.04 -1.26 -4.77 135.00 123.64 1kpq n PRO 85 Ca 0.03 -1.58 -0.35 0.00 -0.04 0.00 0.00 63.50 61.57 1kpq n PRO 85 Cb 0.48 -1.24 -0.08 0.00 -0.04 0.00 0.00 33.50 32.62 1kpq n PRO 85 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1kpq s ILE 86 N -3.03 4.72 -0.19 0.52 1.09 -1.02 -4.98 121.20 118.31 1kpq s ILE 86 Ca 0.61 -0.18 0.01 0.00 -1.10 0.00 0.00 60.65 59.99 1kpq s ILE 86 Cb -0.04 -3.05 0.03 0.00 -1.06 0.00 0.00 42.46 38.34 1kpq s ILE 86 CO 0.44 0.54 -0.15 0.00 -0.10 0.00 0.00 174.94 175.68 1kpq s PHE 88 N 1.34 -0.28 0.72 0.00 -0.71 -1.04 -1.45 117.98 116.56 1kpq s PHE 88 Ca 0.01 0.26 -0.09 0.00 -1.04 0.00 0.00 56.93 56.07 1kpq s PHE 88 Cb -0.15 0.22 0.05 0.00 -1.21 0.00 0.00 43.02 41.93 1kpq s PHE 88 CO -0.10 -0.56 1.07 0.14 -1.34 0.00 0.00 175.22 174.43 1kpq s VAL 89 N -2.36 2.72 -0.34 -2.49 -7.23 0.40 -1.56 120.40 109.53 1kpq s VAL 89 Ca -0.06 0.05 0.01 0.00 -1.81 0.00 0.00 61.98 60.17 1kpq s VAL 89 Cb -0.01 -3.20 0.14 0.00 0.56 0.00 0.00 36.38 33.88 1kpq s VAL 89 CO -0.02 -0.24 0.29 -0.54 -0.31 0.00 0.00 175.10 174.29 1kpq s LYS 90 N -5.34 0.51 0.65 4.82 1.02 -1.15 -4.69 119.74 115.56 1kpq s LYS 90 Ca 0.59 -0.82 -0.13 0.00 0.02 0.00 0.00 55.97 55.63 1kpq s LYS 90 Cb -0.11 -0.91 -0.01 0.00 -0.52 0.00 0.00 37.83 36.27 1kpq s LYS 90 CO 0.48 -1.15 1.05 -1.25 -0.92 0.00 0.00 175.35 173.56 1kpq s PRO 91 N 1.57 3.14 0.00 -1.68 0.04 -1.26 -4.68 135.00 132.13 1kpq s PRO 91 Ca 0.15 1.03 0.00 0.00 0.04 0.00 0.00 61.00 62.22 1kpq s PRO 91 Cb -0.17 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.35 1kpq s PRO 91 CO -0.11 -0.94 0.00 0.25 0.04 0.00 0.00 177.00 176.24 1kpq n THR 92 N -2.68 0.00 -0.03 1.26 -2.24 -1.26 -5.01 114.28 104.32 1kpq n THR 92 Ca 0.08 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 61.72 1kpq n THR 92 Cb 0.53 -1.26 -0.11 0.00 -2.10 0.00 0.00 70.33 67.40 1kpq n THR 92 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1kpq h SER 93 N 0.00 0.10 0.38 3.42 0.02 -2.01 -3.34 113.55 112.12 1kpq h SER 93 Ca 0.00 -0.68 -0.02 0.00 -0.84 0.00 0.00 61.79 60.25 1kpq h SER 93 Cb 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 62.52 1kpq h SER 93 CO 0.00 0.76 -0.18 -1.28 -1.14 0.00 0.00 176.83 174.99 1kpq h SER 94 N -0.56 -0.43 -1.35 3.07 0.87 -2.05 -3.44 113.55 109.65 1kpq h SER 94 Ca -0.01 -0.10 -0.09 0.00 -1.23 0.00 0.00 61.79 60.37 1kpq h SER 94 Cb 0.76 0.11 0.05 0.00 -0.44 0.00 0.00 62.40 62.89 1kpq h SER 94 CO 0.02 -0.15 -0.04 0.80 -0.53 0.00 0.00 176.83 176.92 1kpq n MET 95 N -5.23 -2.06 -0.26 2.24 0.00 -1.25 -5.07 117.12 105.50 1kpq n MET 95 Ca -0.10 -0.36 0.00 0.00 0.00 0.00 0.00 57.70 57.24 1kpq n MET 95 Cb 0.27 -0.52 0.00 0.00 0.00 0.00 0.00 33.22 32.97 1kpq n MET 95 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 175.97 173.60 1kpq n THR 96 N -3.58 0.00 -3.72 1.12 5.66 -1.26 -4.71 114.28 107.79 1kpq n THR 96 Ca 0.03 0.00 -0.12 0.00 -3.05 0.00 0.00 64.05 60.92 1kpq n THR 96 Cb 0.15 0.00 -0.11 0.00 -1.55 0.00 0.00 70.33 68.82 1kpq n THR 96 CO 0.00 0.00 0.00 -0.51 -3.05 0.00 0.00 175.07 171.51 1kpq s ILE 97 N -2.89 -0.02 -0.30 1.09 2.07 -1.23 -3.95 121.20 115.96 1kpq s ILE 97 Ca 0.00 0.07 0.09 0.00 -1.41 0.00 0.00 60.65 59.40 1kpq s ILE 97 Cb 0.00 -0.56 0.46 0.00 0.13 0.00 0.00 42.46 42.50 1kpq s ILE 97 CO 0.00 0.03 1.17 1.17 -1.91 0.00 0.00 174.94 175.40 1kpq n LYS 98 N 3.77 3.32 0.00 3.50 3.00 -1.17 -4.71 118.16 125.88 1kpq n LYS 98 Ca -0.20 -4.11 0.00 0.00 -0.00 0.00 0.00 58.31 54.00 1kpq n LYS 98 Cb 0.56 -2.17 0.00 0.00 0.00 0.00 0.00 35.03 33.41 1kpq n LYS 98 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 1kpq n THR 99 N -0.66 0.00 0.00 3.15 -2.24 -1.26 -4.95 114.28 108.31 1kpq n THR 99 Ca 0.38 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.16 1kpq n THR 99 Cb 0.92 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 69.15 1kpq n THR 99 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1kpq n GLY 100 N 0.00 -0.33 0.26 3.38 0.00 -1.25 -4.76 105.19 102.49 1kpq n GLY 100 Ca 0.00 -1.17 -0.06 0.00 0.00 0.00 0.00 46.02 44.80 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 0.84 -0.21 1.61 1.79 -1.94 -3.08 116.57 115.58 1kpq h LYS 101 Ca 0.00 -0.05 -0.18 0.00 -2.18 0.00 0.00 60.65 58.24 1kpq h LYS 101 Cb 0.00 -0.19 -0.22 0.00 -1.58 0.00 0.00 32.23 30.24 1kpq h LYS 101 CO 0.00 0.56 -0.76 0.72 -1.08 0.00 0.00 179.45 178.89 1kpq n HIS 102 N -4.64 0.72 0.22 -1.35 8.25 -1.26 -4.61 115.22 112.54 1kpq n HIS 102 Ca 0.05 -1.49 0.02 0.00 -0.26 0.00 0.00 57.72 56.04 1kpq n HIS 102 Cb 0.02 -0.24 -0.01 0.00 1.12 0.00 0.00 29.99 30.88 1kpq n HIS 102 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1kpq n VAL 103 N -0.61 0.00 -0.76 1.59 0.31 -1.17 -2.53 118.33 115.16 1kpq n VAL 103 Ca 0.20 -0.44 0.00 0.00 -0.01 0.00 0.00 64.34 64.09 1kpq n VAL 103 Cb 0.87 1.05 0.00 0.00 -0.91 0.00 0.00 33.84 34.84 1kpq n VAL 103 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1kpq n ASP 104 N -0.51 -0.59 -0.01 4.52 2.03 -1.12 -2.55 116.55 118.33 1kpq n ASP 104 Ca 0.02 0.00 0.08 0.00 0.52 0.00 0.00 54.79 55.40 1kpq n ASP 104 Cb 0.10 0.00 -0.13 0.00 -0.72 0.00 0.00 41.12 40.36 1kpq n ASP 104 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1kpq n ALA 105 N 0.82 2.57 -1.41 -1.67 0.00 -1.26 -3.75 120.51 115.82 1kpq n ALA 105 Ca 0.00 -0.45 -0.27 0.00 0.00 0.00 0.00 53.44 52.72 1kpq n ALA 105 Cb 0.00 -0.56 0.11 0.00 0.00 0.00 0.00 19.45 19.00 1kpq n ALA 105 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1kpq n ASN 106 N -2.13 5.72 -4.21 0.00 3.02 -1.26 -4.89 115.26 111.51 1kpq n ASN 106 Ca -0.05 -3.74 -0.34 0.00 -0.03 0.00 0.00 54.58 50.42 1kpq n ASN 106 Cb 0.48 -0.82 -0.04 0.00 -0.61 0.00 0.00 39.78 38.79 1kpq n ASN 106 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kpq n GLY 107 N -0.98 -0.35 3.67 7.41 0.00 -1.13 -4.77 105.19 109.03 1kpq n GLY 107 Ca 0.56 0.13 -0.31 0.00 0.00 0.00 0.00 46.02 46.41 1kpq n GLY 107 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kpq s LYS 108 N -6.93 2.60 -0.68 1.61 2.20 -1.06 0.15 119.74 117.63 1kpq s LYS 108 Ca 0.50 -0.77 -0.27 0.00 -0.36 0.00 0.00 55.97 55.08 1kpq s LYS 108 Cb -0.28 -2.56 0.03 0.00 -1.51 0.00 0.00 37.83 33.52 1kpq s LYS 108 CO 0.94 0.57 1.20 0.42 -0.36 0.00 0.00 175.35 178.12 1kpq s ILE 109 N -1.20 3.90 -0.44 5.43 1.09 -0.53 -2.79 121.20 126.67 1kpq s ILE 109 Ca 0.23 0.45 0.02 0.00 -1.10 0.00 0.00 60.65 60.24 1kpq s ILE 109 Cb -0.12 -4.82 0.50 0.00 -1.06 0.00 0.00 42.46 36.96 1kpq s ILE 109 CO 0.14 -1.64 1.86 0.00 -0.10 0.00 0.00 174.94 175.20 1kpq n TYR 110 N 8.84 2.62 -1.79 3.97 9.36 -1.05 -4.85 117.16 134.26 1kpq n TYR 110 Ca 0.04 -1.98 -0.37 0.00 3.32 0.00 0.00 57.90 58.91 1kpq n TYR 110 Cb 0.49 -0.99 0.06 0.00 -0.63 0.00 0.00 39.34 38.27 1kpq n TYR 110 CO 0.00 0.00 0.00 -0.51 0.22 0.00 0.00 176.86 176.57 1kpq s LEU 111 N -2.90 3.60 0.42 2.98 1.43 -1.26 -4.71 118.68 118.24 1kpq s LEU 111 Ca 0.50 2.60 0.23 0.00 -1.03 0.00 0.00 54.13 56.43 1kpq s LEU 111 Cb 0.41 -4.60 0.68 0.00 0.03 0.00 0.00 46.19 42.71 1kpq s LEU 111 CO 0.06 -1.92 1.72 1.55 0.23 0.00 0.00 176.35 177.99 1kpq h PRO 112 N 0.65 0.00 0.00 1.29 0.13 -1.96 -2.48 132.00 129.63 1kpq h PRO 112 Ca -0.51 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.50 1kpq h PRO 112 Cb 1.33 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.44 1kpq h PRO 112 CO 0.54 0.20 -0.58 -0.92 -0.23 0.00 0.00 178.00 177.01 1kpq h TYR 113 N 0.00 0.00 0.00 1.56 3.20 -1.90 -2.70 116.97 117.13 1kpq h TYR 113 Ca -0.00 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.87 1kpq h TYR 113 Cb 0.90 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.17 1kpq h TYR 113 CO 0.00 0.58 -0.03 1.25 -1.64 0.00 0.00 178.16 178.32 1kpq h LEU 114 N 0.00 0.00 -0.94 2.82 5.85 -1.89 -2.65 115.31 118.50 1kpq h LEU 114 Ca -0.01 0.00 0.26 0.00 0.84 0.00 0.00 57.88 58.97 1kpq h LEU 114 Cb 1.34 0.00 -0.14 0.00 0.37 0.00 0.00 40.66 42.23 1kpq h LEU 114 CO 0.07 0.39 0.42 -0.74 -0.34 0.00 0.00 178.44 178.24 1kpq h HIS 115 N -0.75 0.68 -1.02 1.25 2.76 -1.59 0.85 115.15 117.33 1kpq h HIS 115 Ca 0.00 0.04 -0.67 0.00 -2.20 0.00 0.00 60.37 57.54 1kpq h HIS 115 Cb 0.03 -0.15 -0.30 0.00 1.55 0.00 0.00 27.41 28.53 1kpq h HIS 115 CO -0.01 -0.13 0.73 0.39 -1.30 0.00 0.00 177.93 177.61 1kpq n GLU 116 N -5.09 2.78 -2.67 5.26 -0.58 -1.02 -4.94 120.64 114.39 1kpq n GLU 116 Ca 0.25 -3.38 -0.43 0.00 -0.42 0.00 0.00 57.16 53.18 1kpq n GLU 116 Cb 0.78 -2.29 -0.03 0.00 -0.57 0.00 0.00 31.44 29.34 1kpq n GLU 116 CO 0.00 0.00 0.00 -0.46 -0.48 0.00 0.00 177.13 176.19 1kpq s TRP 117 N -3.82 2.92 -0.67 -0.32 -0.00 0.29 -4.86 118.94 112.48 1kpq s TRP 117 Ca 0.63 0.75 0.05 0.00 -0.00 0.00 0.00 56.10 57.53 1kpq s TRP 117 Cb 0.50 -4.15 0.24 0.00 -0.00 0.00 0.00 33.47 30.05 1kpq s TRP 117 CO -0.02 -1.11 0.75 1.17 -0.00 0.00 0.00 176.95 177.73 1kpq n LYS 118 N 7.46 2.53 -0.99 5.86 4.81 -1.26 -4.96 118.16 131.60 1kpq n LYS 118 Ca 0.10 -4.65 -0.36 0.00 -0.87 0.00 0.00 58.31 52.54 1kpq n LYS 118 Cb 0.48 -2.28 0.04 0.00 0.02 0.00 0.00 35.03 33.30 1kpq n LYS 118 CO 0.00 0.00 0.00 -2.39 1.17 0.00 0.00 177.40 176.18 1kpq n HIS 119 N 1.03 -5.06 1.49 5.64 1.44 -1.26 -2.42 115.22 116.08 1kpq n HIS 119 Ca 0.28 -0.02 0.10 0.00 -2.01 0.00 0.00 57.72 56.07 1kpq n HIS 119 Cb 0.40 -1.45 0.60 0.00 0.12 0.00 0.00 29.99 29.66 1kpq n HIS 119 CO 0.00 0.00 0.00 -0.35 -2.81 0.00 0.00 176.34 173.18 1kpq n PRO 120 N 2.31 0.75 -0.17 -1.40 -0.04 -1.26 -4.85 135.00 130.33 1kpq n PRO 120 Ca -0.02 0.00 -0.05 0.00 -0.04 0.00 0.00 63.50 63.40 1kpq n PRO 120 Cb 0.56 -1.42 -0.04 0.00 -0.04 0.00 0.00 33.50 32.55 1kpq n PRO 120 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1kpq n GLN 121 N -0.92 -0.18 -2.71 0.54 1.13 -1.02 -4.45 117.38 109.77 1kpq n GLN 121 Ca 0.15 0.99 -0.22 0.00 -1.94 0.00 0.00 57.00 55.98 1kpq n GLN 121 Cb 0.07 -1.46 0.03 0.00 0.11 0.00 0.00 30.24 28.99 1kpq n GLN 121 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 1kpq s SER 122 N -4.28 5.40 0.08 1.08 0.15 -1.26 -5.02 113.70 109.86 1kpq s SER 122 Ca -0.05 0.07 -0.27 0.00 0.70 0.00 0.00 55.95 56.40 1kpq s SER 122 Cb 0.05 -1.03 0.08 0.00 -1.71 0.00 0.00 66.02 63.40 1kpq s SER 122 CO 0.26 -1.05 0.95 -1.81 1.20 0.00 0.00 173.24 172.79 1kpq s ASP 123 N -4.38 -0.24 0.17 5.45 1.11 -1.26 -4.50 116.67 113.02 1kpq s ASP 123 Ca 0.55 -0.24 -0.15 0.00 0.18 0.00 0.00 52.55 52.90 1kpq s ASP 123 Cb -0.10 0.43 0.05 0.00 1.07 0.00 0.00 42.92 44.37 1kpq s ASP 123 CO 0.38 -0.76 1.83 -0.07 1.18 0.00 0.00 175.17 177.73 1kpq h LEU 124 N 2.00 0.56 0.50 1.23 4.07 -1.98 0.15 115.31 121.85 1kpq h LEU 124 Ca -0.23 -0.02 -0.02 0.00 0.08 0.00 0.00 57.88 57.69 1kpq h LEU 124 Cb 1.23 -0.14 -0.01 0.00 1.08 0.00 0.00 40.66 42.82 1kpq h LEU 124 CO 0.28 0.41 -0.39 -0.07 -1.08 0.00 0.00 178.44 177.59 1kpq h LEU 125 N 0.66 -1.02 -2.27 1.67 -0.00 -1.96 0.12 115.31 112.50 1kpq h LEU 125 Ca 0.18 0.07 0.02 0.00 -0.00 0.00 0.00 57.88 58.15 1kpq h LEU 125 Cb -0.07 0.32 -0.00 0.00 -0.00 0.00 0.00 40.66 40.90 1kpq h LEU 125 CO -0.04 -0.55 0.24 1.23 -0.00 0.00 0.00 178.44 179.32 1kpq h GLY 126 N -0.86 0.00 0.00 0.83 0.00 -1.92 -2.15 103.07 98.97 1kpq h GLY 126 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.26 1kpq h GLY 126 CO 0.02 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.60 1kpq n LEU 127 N -3.20 0.33 -0.71 3.11 7.99 0.51 -3.21 117.00 121.82 1kpq n LEU 127 Ca -0.01 0.57 0.53 0.00 -0.01 0.00 0.00 56.01 57.09 1kpq n LEU 127 Cb 0.32 -0.42 0.82 0.00 -0.11 0.00 0.00 43.42 44.03 1kpq n LEU 127 CO 0.19 -0.42 1.48 -0.38 -1.51 0.00 0.00 177.39 176.74 1kpq n ILE 128 N -1.77 -0.00 0.29 -0.08 -0.00 0.29 0.12 119.36 118.21 1kpq n ILE 128 Ca 0.00 1.48 -0.17 0.00 -0.00 0.00 0.00 62.75 64.06 1kpq n ILE 128 Cb 0.00 -2.46 -0.08 0.00 -0.00 0.00 0.00 39.64 37.09 1kpq n ILE 128 CO 0.00 0.00 0.00 -0.61 -0.00 0.00 0.00 176.55 175.94 1kpq h GLN 129 N 0.00 -0.78 -0.75 0.38 -0.00 -1.42 0.46 115.11 113.00 1kpq h GLN 129 Ca 0.94 0.05 0.13 0.00 -0.00 0.00 0.00 58.65 59.77 1kpq h GLN 129 Cb 3.76 0.18 -0.09 0.00 0.00 0.00 0.00 27.48 31.33 1kpq h GLN 129 CO -0.01 -0.52 0.32 -0.24 0.00 0.00 0.00 178.83 178.38 1kpq h VAL 130 N -0.81 0.71 0.30 2.39 3.04 0.94 -1.59 116.25 121.23 1kpq h VAL 130 Ca -0.06 -0.17 -0.01 0.00 -1.01 0.00 0.00 66.70 65.45 1kpq h VAL 130 Cb 0.68 0.18 0.00 0.00 -2.01 0.00 0.00 31.29 30.13 1kpq h VAL 130 CO 0.04 0.09 -0.14 0.24 -1.01 0.00 0.00 177.57 176.78 1kpq h MET 131 N 0.49 -0.38 -1.37 4.17 2.86 -1.12 1.66 114.93 121.24 1kpq h MET 131 Ca 0.40 0.03 0.40 0.00 -2.06 0.00 0.00 59.70 58.47 1kpq h MET 131 Cb 0.56 0.09 -0.08 0.00 0.06 0.00 0.00 31.60 32.23 1kpq h MET 131 CO -0.37 -0.21 0.95 0.82 1.06 0.00 0.00 176.91 179.17 1kpq h ILE 132 N -0.46 0.27 0.00 -1.22 2.04 0.85 1.44 117.51 120.43 1kpq h ILE 132 Ca -0.04 -0.03 0.00 0.00 1.00 0.00 0.00 64.86 65.79 1kpq h ILE 132 Cb 0.35 0.18 0.00 0.00 -0.74 0.00 0.00 36.82 36.61 1kpq h ILE 132 CO 0.07 0.02 -0.41 0.52 0.00 0.00 0.00 178.15 178.34 1kpq n VAL 133 N -4.32 1.07 -0.32 1.67 0.31 -0.78 -1.19 118.33 114.77 1kpq n VAL 133 Ca 0.32 0.28 0.14 0.00 -0.01 0.00 0.00 64.34 65.08 1kpq n VAL 133 Cb 1.40 -2.17 0.29 0.00 -0.91 0.00 0.00 33.84 32.46 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 -0.75 0.11 0.05 2.52 2.07 0.32 0.81 116.25 121.38 1kpq h VAL 134 Ca 0.00 -0.02 -0.26 0.00 0.82 0.00 0.00 66.70 67.24 1kpq h VAL 134 Cb 0.41 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.21 1kpq h VAL 134 CO 0.00 0.01 -1.35 -0.26 0.02 0.00 0.00 177.57 175.99 1kpq h PHE 135 N 0.05 0.18 0.00 1.57 -1.00 0.18 -3.25 116.94 114.68 1kpq h PHE 135 Ca 0.59 -0.13 0.00 0.00 2.81 0.00 0.00 57.97 61.23 1kpq h PHE 135 Cb 1.22 -0.01 0.00 0.00 3.61 0.00 0.00 35.95 40.77 1kpq h PHE 135 CO -0.42 1.15 0.00 0.78 -1.61 0.00 0.00 178.31 178.21 1kpq h GLY 136 N 2.58 0.00 0.00 -1.45 0.00 0.19 -2.55 103.07 101.84 1kpq h GLY 136 Ca -0.16 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.00 1kpq h GLY 136 CO 0.13 0.00 -0.95 -1.80 0.00 0.00 0.00 176.54 173.93 1kpq h ASP 137 N 0.00 0.00 -4.68 0.19 1.82 -0.34 -3.40 116.42 110.01 1kpq h ASP 137 Ca 0.00 -0.59 -0.01 0.00 -0.39 0.00 0.00 57.03 56.04 1kpq h ASP 137 Cb 0.13 0.00 -0.20 0.00 0.68 0.00 0.00 39.33 39.94 1kpq h ASP 137 CO 0.00 1.35 0.32 -1.61 -1.61 0.00 0.00 179.24 177.69 1kpq s GLU 138 N -2.32 0.89 -0.11 0.28 2.02 -0.96 -4.89 118.70 113.61 1kpq s GLU 138 Ca -0.26 0.22 -0.30 0.00 0.02 0.00 0.00 54.97 54.65 1kpq s GLU 138 Cb 0.04 0.42 -0.02 0.00 0.10 0.00 0.00 34.13 34.66 1kpq s GLU 138 CO 0.59 -0.28 1.25 -1.25 0.02 0.00 0.00 175.26 175.59 1kpq s PRO 139 N -1.16 4.29 0.14 0.39 0.04 -1.26 -4.36 135.00 133.08 1kpq s PRO 139 Ca -0.08 1.69 0.24 0.00 0.04 0.00 0.00 61.00 62.89 1kpq s PRO 139 Cb -0.00 -3.67 0.91 0.00 0.04 0.00 0.00 34.50 31.79 1kpq s PRO 139 CO 0.07 -0.59 1.73 -0.35 0.04 0.00 0.00 177.00 177.90 1kpq n PRO 140 N 5.93 0.14 -3.80 0.56 -0.04 -1.26 -4.65 135.00 131.87 1kpq n PRO 140 Ca 0.13 0.24 -0.35 0.00 -0.04 0.00 0.00 63.50 63.47 1kpq n PRO 140 Cb 0.45 -1.70 -0.09 0.00 -0.04 0.00 0.00 33.50 32.12 1kpq n PRO 140 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1kpq s VAL 141 N -3.12 5.16 -0.07 0.52 -7.23 -1.26 -3.65 120.40 110.74 1kpq s VAL 141 Ca 0.09 0.10 -0.31 0.00 -1.81 0.00 0.00 61.98 60.05 1kpq s VAL 141 Cb 0.12 -3.36 0.13 0.00 0.56 0.00 0.00 36.38 33.83 1kpq s VAL 141 CO 0.46 0.42 1.38 0.12 -0.31 0.00 0.00 175.10 177.17 1kpq s PHE 142 N 0.58 -0.00 -0.45 2.82 5.36 -1.25 -4.89 117.98 120.14 1kpq s PHE 142 Ca 0.06 -0.03 0.09 0.00 -0.96 0.00 0.00 56.93 56.09 1kpq s PHE 142 Cb -0.12 0.52 0.38 0.00 -0.34 0.00 0.00 43.02 43.45 1kpq s PHE 142 CO 0.00 -0.09 0.91 0.45 -1.46 0.00 0.00 175.22 175.04 1kpq n SER 143 N -0.69 2.91 -4.65 6.13 2.88 -1.26 -3.02 113.62 115.92 1kpq n SER 143 Ca -0.04 -3.33 -0.37 0.00 -1.33 0.00 0.00 58.87 53.80 1kpq n SER 143 Cb 0.62 -0.56 0.07 0.00 -0.75 0.00 0.00 64.21 63.59 1kpq n SER 143 CO 0.00 0.00 0.00 -2.11 -1.23 0.00 0.00 175.04 171.70 1kpq n ARG 144 N -0.10 0.85 0.00 -1.46 1.85 -1.26 -5.15 116.66 111.39 1kpq n ARG 144 Ca 0.27 0.34 0.12 0.00 -1.00 0.00 0.00 57.85 57.58 1kpq n ARG 144 Cb 0.59 -2.30 0.71 0.00 -1.05 0.00 0.00 32.46 30.42 1kpq n ARG 144 CO 0.00 0.00 0.00 -0.35 -0.01 0.00 0.00 177.63 177.27