#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 0.00 0.00 0.00 3.14 -1.26 -5.00 118.33 115.21 1kpq n VAL 3 Ca 0.00 -0.43 0.00 0.00 -2.96 0.00 0.00 64.34 60.95 1kpq n VAL 3 Cb 0.00 0.58 0.00 0.00 -1.06 0.00 0.00 33.84 33.36 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 -0.39 0.00 -0.33 6.55 7.64 -1.26 -4.81 113.62 121.01 1kpq n SER 4 Ca -0.16 0.00 0.31 0.00 1.01 0.00 0.00 58.87 60.03 1kpq n SER 4 Cb 0.61 0.12 0.65 0.00 -1.01 0.00 0.00 64.21 64.59 1kpq n SER 4 CO 0.00 0.00 0.00 1.05 -3.01 0.00 0.00 175.04 173.08 1kpq h GLU 5 N 0.00 0.15 -0.00 1.43 4.11 -1.96 1.39 114.58 119.69 1kpq h GLU 5 Ca 0.00 -0.01 -0.01 0.00 0.07 0.00 0.00 59.36 59.41 1kpq h GLU 5 Cb 0.00 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.22 1kpq h GLU 5 CO 0.00 0.10 -0.02 1.03 0.07 0.00 0.00 179.01 180.19 1kpq h SER 6 N 0.16 0.03 -0.51 3.06 0.87 -1.98 -2.30 113.55 112.87 1kpq h SER 6 Ca 0.60 -0.69 -0.05 0.00 -1.23 0.00 0.00 61.79 60.42 1kpq h SER 6 Cb 2.01 -0.01 -0.02 0.00 -0.44 0.00 0.00 62.40 63.94 1kpq h SER 6 CO -0.15 0.71 0.13 -0.61 -0.53 0.00 0.00 176.83 176.39 1kpq h GLN 7 N -0.65 0.81 -0.76 2.24 5.75 -0.80 -2.62 115.11 119.08 1kpq h GLN 7 Ca -0.00 -0.19 0.06 0.00 -0.15 0.00 0.00 58.65 58.36 1kpq h GLN 7 Cb 0.71 -0.11 -0.06 0.00 1.07 0.00 0.00 27.48 29.09 1kpq h GLN 7 CO 0.00 0.77 0.45 1.25 -2.65 0.00 0.00 178.83 178.66 1kpq h LEU 8 N 0.71 0.71 0.04 -2.39 6.46 0.16 -0.62 115.31 120.37 1kpq h LEU 8 Ca 0.16 0.02 0.03 0.00 -0.12 0.00 0.00 57.88 57.97 1kpq h LEU 8 Cb 0.32 -0.13 -0.04 0.00 -0.73 0.00 0.00 40.66 40.08 1kpq h LEU 8 CO -0.00 0.46 -0.28 0.50 -0.62 0.00 0.00 178.44 178.50 1kpq h LYS 9 N 0.84 -0.44 -0.34 1.25 3.64 -1.06 0.64 116.57 121.10 1kpq h LYS 9 Ca 0.33 0.03 0.10 0.00 -1.27 0.00 0.00 60.65 59.84 1kpq h LYS 9 Cb 0.16 0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.06 1kpq h LYS 9 CO -0.17 -0.29 0.25 0.87 -2.27 0.00 0.00 179.45 177.85 1kpq h LYS 10 N -0.45 0.00 -0.09 1.90 1.57 -1.05 1.19 116.57 119.64 1kpq h LYS 10 Ca 0.05 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.64 1kpq h LYS 10 Cb 0.52 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.84 1kpq h LYS 10 CO -0.21 0.00 -0.70 0.52 -0.57 0.00 0.00 179.45 178.49 1kpq h MET 11 N 0.00 0.64 -0.63 3.15 2.86 0.87 -3.11 114.93 118.70 1kpq h MET 11 Ca 0.16 -0.56 0.00 0.00 -2.06 0.00 0.00 59.70 57.24 1kpq h MET 11 Cb 0.67 0.13 0.00 0.00 0.06 0.00 0.00 31.60 32.46 1kpq h MET 11 CO -0.00 1.18 0.00 1.33 1.06 0.00 0.00 176.91 180.47 1kpq n VAL 12 N -4.07 1.58 0.92 -2.22 0.24 0.19 -4.06 118.33 110.91 1kpq n VAL 12 Ca -0.09 -0.98 0.12 0.00 -2.04 0.00 0.00 64.34 61.35 1kpq n VAL 12 Cb 0.70 0.02 0.55 0.00 -1.47 0.00 0.00 33.84 33.64 1kpq n VAL 12 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45 1kpq n SER 13 N 0.86 0.00 0.01 -1.34 2.88 0.39 -2.91 113.62 113.51 1kpq n SER 13 Ca 0.21 0.41 -0.18 0.00 -1.33 0.00 0.00 58.87 57.98 1kpq n SER 13 Cb 0.78 -0.47 -0.14 0.00 -0.75 0.00 0.00 64.21 63.64 1kpq n SER 13 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 1kpq h LYS 14 N 0.00 0.22 -5.46 -1.46 3.64 -1.78 -3.47 116.57 108.26 1kpq h LYS 14 Ca 0.00 -0.37 -0.77 0.00 -1.27 0.00 0.00 60.65 58.24 1kpq h LYS 14 Cb 0.40 0.14 0.02 0.00 -0.41 0.00 0.00 32.23 32.38 1kpq h LYS 14 CO 0.00 1.05 0.40 0.66 -2.27 0.00 0.00 179.45 179.29 1kpq n TYR 15 N -3.39 1.19 -0.16 1.91 4.02 -1.15 -4.80 117.16 114.78 1kpq n TYR 15 Ca -0.26 1.01 -0.05 0.00 -0.01 0.00 0.00 57.90 58.59 1kpq n TYR 15 Cb 1.05 -1.98 0.05 0.00 -0.02 0.00 0.00 39.34 38.44 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 3.82 0.47 -1.03 -0.72 1.63 -1.91 -1.11 116.57 117.73 1kpq h LYS 16 Ca -0.43 -0.03 -0.49 0.00 -0.85 0.00 0.00 60.65 58.86 1kpq h LYS 16 Cb 1.27 -0.11 -0.27 0.00 -0.60 0.00 0.00 32.23 32.53 1kpq h LYS 16 CO 0.77 0.31 0.62 0.66 -3.45 0.00 0.00 179.45 178.37 1kpq n TYR 17 N -4.89 2.72 -0.28 1.91 4.01 -1.17 -4.61 117.16 114.85 1kpq n TYR 17 Ca 0.04 -1.95 0.11 0.00 -0.16 0.00 0.00 57.90 55.93 1kpq n TYR 17 Cb 0.13 -0.98 0.25 0.00 -0.31 0.00 0.00 39.34 38.43 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 1.12 0.22 -0.23 -0.72 1.12 -1.47 1.75 114.38 116.17 1kpq h ARG 18 Ca 0.55 -0.01 -0.01 0.00 -1.11 0.00 0.00 59.98 59.40 1kpq h ARG 18 Cb 2.19 -0.05 -0.01 0.00 -0.01 0.00 0.00 29.97 32.09 1kpq h ARG 18 CO 1.08 0.15 0.11 0.38 -3.11 0.00 0.00 179.97 178.57 1kpq h ASP 19 N 0.23 0.28 0.06 -3.80 2.03 -1.84 0.81 116.42 114.20 1kpq h ASP 19 Ca 0.51 -0.02 -0.09 0.00 -0.73 0.00 0.00 57.03 56.70 1kpq h ASP 19 Cb 0.98 -0.07 0.01 0.00 -0.83 0.00 0.00 39.33 39.42 1kpq h ASP 19 CO -0.61 0.24 -0.40 0.25 -1.03 0.00 0.00 179.24 177.69 1kpq h LEU 20 N 0.32 0.21 0.40 0.15 6.46 0.16 -2.23 115.31 120.78 1kpq h LEU 20 Ca 0.08 -0.97 -0.02 0.00 -0.12 0.00 0.00 57.88 56.86 1kpq h LEU 20 Cb 0.04 -0.07 0.00 0.00 -0.73 0.00 0.00 40.66 39.91 1kpq h LEU 20 CO -0.01 1.19 -0.20 0.74 -0.62 0.00 0.00 178.44 179.53 1kpq h THR 21 N -0.72 0.58 -0.86 1.05 2.02 0.23 0.49 112.91 115.71 1kpq h THR 21 Ca -0.07 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.15 1kpq h THR 21 Cb 1.30 0.58 -0.06 0.00 -1.74 0.00 0.00 68.15 68.23 1kpq h THR 21 CO 0.06 0.00 0.54 0.58 0.37 0.00 0.00 175.52 177.07 1kpq h VAL 22 N -0.56 1.09 0.16 3.16 2.07 0.49 0.38 116.25 123.04 1kpq h VAL 22 Ca -0.05 -0.35 -0.01 0.00 0.82 0.00 0.00 66.70 67.11 1kpq h VAL 22 Cb 0.44 -0.02 0.00 0.00 -1.52 0.00 0.00 31.29 30.19 1kpq h VAL 22 CO 0.08 0.19 -0.08 -0.09 0.02 0.00 0.00 177.57 177.69 1kpq h ARG 23 N 1.02 -0.20 -0.17 1.57 2.43 -0.98 0.86 114.38 118.91 1kpq h ARG 23 Ca 0.36 0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 59.52 1kpq h ARG 23 Cb 0.09 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.67 1kpq h ARG 23 CO -0.14 -0.09 -0.00 1.49 -1.51 0.00 0.00 179.97 179.72 1kpq h GLU 24 N -0.27 0.25 0.23 0.20 4.57 0.53 -2.56 114.58 117.54 1kpq h GLU 24 Ca -0.02 -0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.11 1kpq h GLU 24 Cb 0.21 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 28.76 1kpq h GLU 24 CO 0.04 0.28 -0.11 1.15 -1.18 0.00 0.00 179.01 179.18 1kpq h THR 25 N 0.25 0.33 -1.00 0.32 2.02 0.25 -0.50 112.91 114.58 1kpq h THR 25 Ca 0.06 -0.91 0.38 0.00 0.77 0.00 0.00 66.41 66.70 1kpq h THR 25 Cb 0.17 0.56 -0.18 0.00 -1.74 0.00 0.00 68.15 66.97 1kpq h THR 25 CO 0.00 0.09 0.39 1.62 0.37 0.00 0.00 175.52 178.00 1kpq h VAL 26 N -1.02 0.01 0.13 3.16 3.04 0.86 0.87 116.25 123.29 1kpq h VAL 26 Ca -0.03 -0.00 -0.01 0.00 -1.01 0.00 0.00 66.70 65.65 1kpq h VAL 26 Cb 0.39 -0.00 0.00 0.00 -2.01 0.00 0.00 31.29 29.67 1kpq h VAL 26 CO 0.05 0.00 -0.06 -1.13 -1.01 0.00 0.00 177.57 175.42 1kpq h ASN 27 N 0.01 -0.15 -0.68 3.17 -0.73 -1.50 0.35 115.58 116.06 1kpq h ASN 27 Ca 0.78 -0.41 0.13 0.00 1.87 0.00 0.00 56.30 58.67 1kpq h ASN 27 Cb 1.95 0.04 -0.13 0.00 0.27 0.00 0.00 38.32 40.45 1kpq h ASN 27 CO -0.81 0.44 -0.22 0.58 -0.37 0.00 0.00 177.43 177.04 1kpq h VAL 28 N -0.85 0.25 0.19 2.57 2.07 0.19 1.75 116.25 122.43 1kpq h VAL 28 Ca -0.02 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.49 1kpq h VAL 28 Cb 0.55 0.25 0.00 0.00 -1.52 0.00 0.00 31.29 30.57 1kpq h VAL 28 CO 0.03 0.00 -0.09 0.16 0.02 0.00 0.00 177.57 177.69 1kpq h ILE 29 N -0.05 0.89 -0.89 4.57 3.07 0.36 0.62 117.51 126.09 1kpq h ILE 29 Ca 0.31 -0.85 0.22 0.00 1.55 0.00 0.00 64.86 66.09 1kpq h ILE 29 Cb 0.53 1.36 -0.13 0.00 -0.27 0.00 0.00 36.82 38.32 1kpq h ILE 29 CO -0.72 0.18 0.37 0.74 -1.05 0.00 0.00 178.15 177.67 1kpq h THR 30 N -0.71 0.45 -0.25 0.16 2.02 0.10 0.54 112.91 115.23 1kpq h THR 30 Ca -0.03 -0.13 -0.18 0.00 0.77 0.00 0.00 66.41 66.84 1kpq h THR 30 Cb 0.49 0.05 -0.00 0.00 -1.74 0.00 0.00 68.15 66.95 1kpq h THR 30 CO 0.04 0.07 -0.57 0.25 0.37 0.00 0.00 175.52 175.69 1kpq h LEU 31 N 0.37 0.87 -6.93 2.58 6.46 0.27 -3.38 115.31 115.55 1kpq h LEU 31 Ca 0.56 -0.47 -0.61 0.00 -0.12 0.00 0.00 57.88 57.23 1kpq h LEU 31 Cb 1.07 -0.25 -0.40 0.00 -0.73 0.00 0.00 40.66 40.35 1kpq h LEU 31 CO -0.54 1.25 -0.75 -0.31 -0.62 0.00 0.00 178.44 177.47 1kpq s TYR 32 N -4.06 2.00 0.36 1.25 2.02 0.16 -4.96 117.35 114.12 1kpq s TYR 32 Ca -0.10 -2.47 0.13 0.00 -0.37 0.00 0.00 57.07 54.26 1kpq s TYR 32 Cb 0.10 -1.84 0.96 0.00 -0.40 0.00 0.00 41.96 40.78 1kpq s TYR 32 CO 0.88 -0.77 1.77 0.87 -1.57 0.00 0.00 175.55 176.74 1kpq h LYS 33 N 6.52 0.52 -0.66 -0.62 1.79 -0.87 0.27 116.57 123.51 1kpq h LYS 33 Ca 0.03 -0.03 0.14 0.00 -2.18 0.00 0.00 60.65 58.61 1kpq h LYS 33 Cb 0.91 -0.12 -0.11 0.00 -1.58 0.00 0.00 32.23 31.33 1kpq h LYS 33 CO 0.49 0.34 0.03 -0.44 -1.08 0.00 0.00 179.45 178.79 1kpq h ASP 34 N 0.54 -0.23 -2.79 0.86 3.32 -1.90 -3.38 116.42 112.83 1kpq h ASP 34 Ca 0.59 0.16 -0.53 0.00 0.02 0.00 0.00 57.03 57.27 1kpq h ASP 34 Cb 1.24 0.27 0.03 0.00 0.22 0.00 0.00 39.33 41.09 1kpq h ASP 34 CO -0.34 -0.11 0.91 -0.76 -1.72 0.00 0.00 179.24 177.21 1kpq s LEU 35 N -10.68 4.37 0.04 1.55 1.02 0.94 -4.48 118.68 111.43 1kpq s LEU 35 Ca -0.13 2.52 0.06 0.00 0.02 0.00 0.00 54.13 56.59 1kpq s LEU 35 Cb 0.20 -3.58 -0.02 0.00 0.02 0.00 0.00 46.19 42.81 1kpq s LEU 35 CO 0.74 -0.82 -0.18 -0.54 0.02 0.00 0.00 176.35 175.57 1kpq s LYS 36 N 1.75 1.22 0.40 1.70 -0.14 0.34 -4.62 119.74 120.39 1kpq s LYS 36 Ca 0.71 -0.84 -0.24 0.00 -1.36 0.00 0.00 55.97 54.24 1kpq s LYS 36 Cb -0.41 -1.28 -0.09 0.00 -1.68 0.00 0.00 37.83 34.37 1kpq s LYS 36 CO 0.31 0.33 1.05 -1.25 -0.76 0.00 0.00 175.35 175.03 1kpq s PRO 37 N -1.07 4.14 0.22 -1.68 0.04 -1.26 -2.40 135.00 132.99 1kpq s PRO 37 Ca 0.05 1.51 0.01 0.00 0.04 0.00 0.00 61.00 62.61 1kpq s PRO 37 Cb -0.08 -2.52 -0.05 0.00 0.04 0.00 0.00 34.50 31.89 1kpq s PRO 37 CO 0.01 -0.16 0.08 0.08 0.04 0.00 0.00 177.00 177.05 1kpq s VAL 38 N -1.67 0.44 -0.18 -0.36 1.01 0.38 -4.94 120.40 115.07 1kpq s VAL 38 Ca 0.58 -1.99 -0.01 0.00 0.00 0.00 0.00 61.98 60.56 1kpq s VAL 38 Cb -0.22 -2.45 0.05 0.00 0.00 0.00 0.00 36.38 33.76 1kpq s VAL 38 CO 0.27 -0.14 -0.01 -0.22 0.00 0.00 0.00 175.10 175.00 1kpq s LEU 39 N -3.23 1.55 -0.25 3.92 1.98 -1.26 -1.47 118.68 119.91 1kpq s LEU 39 Ca 0.34 -0.79 0.01 0.00 -2.89 0.00 0.00 54.13 50.80 1kpq s LEU 39 Cb 0.07 -0.80 0.07 0.00 0.66 0.00 0.00 46.19 46.19 1kpq s LEU 39 CO 0.10 -0.25 -0.05 -0.62 -1.89 0.00 0.00 176.35 173.65 1kpq s ASP 40 N 1.71 4.05 -0.22 3.68 -1.08 0.48 -4.95 116.67 120.34 1kpq s ASP 40 Ca -0.01 -1.32 -0.16 0.00 -0.52 0.00 0.00 52.55 50.54 1kpq s ASP 40 Cb -0.17 -1.27 -0.04 0.00 -1.46 0.00 0.00 42.92 39.98 1kpq s ASP 40 CO -0.07 -0.25 0.40 -0.94 0.52 0.00 0.00 175.17 174.83 1kpq s SER 41 N 1.31 6.38 0.04 -0.34 1.04 -1.26 -2.12 113.70 118.75 1kpq s SER 41 Ca -0.04 0.45 -0.01 0.00 0.48 0.00 0.00 55.95 56.83 1kpq s SER 41 Cb -0.19 -2.23 -0.04 0.00 0.10 0.00 0.00 66.02 63.66 1kpq s SER 41 CO -0.07 -0.12 0.21 -0.47 0.98 0.00 0.00 173.24 173.77 1kpq s TYR 42 N 1.56 3.53 -0.13 5.02 5.04 -0.71 -4.84 117.35 126.83 1kpq s TYR 42 Ca 0.18 0.30 -0.02 0.00 -2.44 0.00 0.00 57.07 55.09 1kpq s TYR 42 Cb -0.15 -1.80 -0.02 0.00 0.35 0.00 0.00 41.96 40.34 1kpq s TYR 42 CO 0.08 0.61 -0.07 0.14 -1.34 0.00 0.00 175.55 174.97 1kpq s VAL 43 N -1.45 3.66 -1.29 3.14 -7.23 -1.26 -0.74 120.40 115.24 1kpq s VAL 43 Ca 0.32 -0.45 -0.15 0.00 -1.81 0.00 0.00 61.98 59.89 1kpq s VAL 43 Cb -0.13 -2.57 0.11 0.00 0.56 0.00 0.00 36.38 34.35 1kpq s VAL 43 CO 0.24 0.52 1.72 0.49 -0.31 0.00 0.00 175.10 177.77 1kpq n PHE 44 N 3.26 4.45 0.00 2.82 3.72 -0.50 -4.73 117.46 126.49 1kpq n PHE 44 Ca -0.18 -3.02 0.00 0.00 -0.05 0.00 0.00 57.45 54.21 1kpq n PHE 44 Cb 0.53 -2.43 0.00 0.00 -0.94 0.00 0.00 39.48 36.64 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 6.82 0.00 -1.24 4.37 3.02 -1.26 -1.20 115.26 125.77 1kpq n ASN 45 Ca 0.45 0.00 -0.01 0.00 -0.03 0.00 0.00 54.58 54.99 1kpq n ASN 45 Cb 0.43 0.00 0.01 0.00 -0.61 0.00 0.00 39.78 39.61 1kpq n ASN 45 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 1kpq n ASP 46 N 1.47 -0.34 -0.04 6.41 8.00 -1.26 -4.98 116.55 125.81 1kpq n ASP 46 Ca 0.00 -0.95 0.02 0.00 0.71 0.00 0.00 54.79 54.57 1kpq n ASP 46 Cb 0.00 0.14 -0.14 0.00 -0.02 0.00 0.00 41.12 41.10 1kpq n ASP 46 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1kpq n GLY 47 N -0.22 -0.85 0.00 0.44 0.00 -0.34 -5.09 105.19 99.13 1kpq n GLY 47 Ca -0.06 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.57 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 -2.35 0.00 -3.95 1.61 7.64 -1.26 -4.98 113.62 110.33 1kpq n SER 48 Ca -0.13 0.00 -0.23 0.00 1.01 0.00 0.00 58.87 59.51 1kpq n SER 48 Cb 0.72 0.00 -0.17 0.00 -1.01 0.00 0.00 64.21 63.75 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 -0.59 1.54 -0.18 6.43 1.04 -1.26 -1.41 113.70 119.28 1kpq s SER 49 Ca 0.00 -0.23 -0.06 0.00 0.48 0.00 0.00 55.95 56.14 1kpq s SER 49 Cb 0.00 -0.68 -0.03 0.00 0.10 0.00 0.00 66.02 65.41 1kpq s SER 49 CO 0.00 -0.03 0.02 0.00 0.98 0.00 0.00 173.24 174.21 1kpq s ARG 50 N 0.99 3.79 -0.62 4.02 1.70 0.08 -4.91 118.95 124.00 1kpq s ARG 50 Ca -0.09 -0.44 -0.27 0.00 -0.47 0.00 0.00 55.73 54.45 1kpq s ARG 50 Cb -0.15 -3.10 0.02 0.00 -0.57 0.00 0.00 34.95 31.15 1kpq s ARG 50 CO 0.00 0.18 1.41 -1.83 -1.08 0.00 0.00 175.30 173.99 1kpq s GLU 51 N 0.58 3.20 -0.20 3.89 -1.05 -1.26 -1.73 118.70 122.13 1kpq s GLU 51 Ca 0.01 0.25 -0.01 0.00 -0.15 0.00 0.00 54.97 55.07 1kpq s GLU 51 Cb -0.14 -4.16 0.01 0.00 -0.44 0.00 0.00 34.13 29.40 1kpq s GLU 51 CO 0.02 -2.08 -0.12 -0.51 0.95 0.00 0.00 175.26 173.52 1kpq s LEU 52 N 6.25 2.51 0.39 1.83 2.01 -0.90 -4.91 118.68 125.86 1kpq s LEU 52 Ca 0.48 -0.52 -0.20 0.00 0.01 0.00 0.00 54.13 53.90 1kpq s LEU 52 Cb -0.10 -1.61 -0.10 0.00 0.01 0.00 0.00 46.19 44.39 1kpq s LEU 52 CO 0.22 -0.01 0.90 0.00 1.01 0.00 0.00 176.35 178.46 1kpq s MET 53 N 1.38 4.21 0.00 1.70 0.23 -1.26 -0.38 119.30 125.19 1kpq s MET 53 Ca 0.05 1.04 0.02 0.00 -1.03 0.00 0.00 55.69 55.78 1kpq s MET 53 Cb -0.14 -2.30 -0.01 0.00 -1.53 0.00 0.00 34.83 30.85 1kpq s MET 53 CO -0.08 0.05 -0.08 0.54 -2.03 0.00 0.00 175.02 173.42 1kpq s ASN 54 N -2.14 0.88 -0.37 -1.18 4.22 -0.54 -1.98 114.94 113.84 1kpq s ASN 54 Ca 0.59 -0.20 -0.13 0.00 -2.14 0.00 0.00 52.86 50.98 1kpq s ASN 54 Cb -0.10 -0.08 0.01 0.00 1.28 0.00 0.00 41.25 42.36 1kpq s ASN 54 CO 0.15 0.05 0.24 -0.76 -2.04 0.00 0.00 177.10 174.74 1kpq s LEU 55 N -0.41 4.70 0.17 3.54 1.43 -0.54 -0.47 118.68 127.11 1kpq s LEU 55 Ca 0.01 -0.71 0.09 0.00 -1.03 0.00 0.00 54.13 52.50 1kpq s LEU 55 Cb -0.04 -2.11 -0.04 0.00 0.03 0.00 0.00 46.19 44.03 1kpq s LEU 55 CO -0.00 -0.33 -0.20 0.28 0.23 0.00 0.00 176.35 176.33 1kpq s THR 56 N 1.66 1.96 0.00 5.49 -1.32 -1.01 -0.40 115.64 122.03 1kpq s THR 56 Ca 0.05 -1.95 0.00 0.00 -1.21 0.00 0.00 61.69 58.58 1kpq s THR 56 Cb -0.18 -1.92 0.00 0.00 -1.51 0.00 0.00 72.50 68.89 1kpq s THR 56 CO 0.09 -0.26 0.00 0.61 -2.21 0.00 0.00 174.62 172.85 1kpq n GLY 57 N 0.28 -0.46 3.14 6.08 0.00 -0.92 -0.51 105.19 112.79 1kpq n GLY 57 Ca -0.13 -0.99 -0.33 0.00 0.00 0.00 0.00 46.02 44.57 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 -2.00 2.26 0.11 2.61 -4.23 -1.26 0.55 115.64 113.68 1kpq s THR 58 Ca 0.00 -0.96 -0.17 0.00 -1.18 0.00 0.00 61.69 59.38 1kpq s THR 58 Cb 0.00 -2.01 -0.07 0.00 1.34 0.00 0.00 72.50 71.76 1kpq s THR 58 CO 0.00 0.45 0.56 -0.63 -0.54 0.00 0.00 174.62 174.46 1kpq s ILE 59 N 1.30 4.80 -0.42 2.99 1.01 0.09 -4.80 121.20 126.17 1kpq s ILE 59 Ca 0.04 1.02 -0.29 0.00 0.00 0.00 0.00 60.65 61.41 1kpq s ILE 59 Cb -0.14 -3.81 0.01 0.00 0.01 0.00 0.00 42.46 38.53 1kpq s ILE 59 CO -0.11 0.40 1.40 -2.16 0.00 0.00 0.00 174.94 174.47 1kpq s PRO 60 N -1.54 3.57 -0.53 2.79 0.04 -1.26 -2.11 135.00 135.96 1kpq s PRO 60 Ca 0.33 0.90 -0.01 0.00 0.04 0.00 0.00 61.00 62.27 1kpq s PRO 60 Cb -0.17 -4.02 0.14 0.00 0.04 0.00 0.00 34.50 30.48 1kpq s PRO 60 CO 0.19 -1.58 0.32 0.08 0.04 0.00 0.00 177.00 176.05 1kpq s VAL 61 N 5.42 3.27 0.55 -0.36 1.01 -0.44 -4.92 120.40 124.94 1kpq s VAL 61 Ca 0.60 -2.79 -0.17 0.00 0.00 0.00 0.00 61.98 59.63 1kpq s VAL 61 Cb -0.13 -3.20 -0.06 0.00 0.00 0.00 0.00 36.38 32.99 1kpq s VAL 61 CO 0.33 -0.80 1.04 -2.16 0.00 0.00 0.00 175.10 173.51 1kpq s PRO 62 N 0.23 3.55 -0.26 2.72 0.04 -1.26 -0.96 135.00 139.07 1kpq s PRO 62 Ca 0.15 1.20 -0.04 0.00 0.04 0.00 0.00 61.00 62.34 1kpq s PRO 62 Cb -0.22 -2.07 0.14 0.00 0.04 0.00 0.00 34.50 32.40 1kpq s PRO 62 CO -0.03 -0.62 0.50 -0.47 0.04 0.00 0.00 177.00 176.42 1kpq s TYR 63 N -2.37 -1.16 -1.45 0.56 6.14 -0.83 -4.87 117.35 113.37 1kpq s TYR 63 Ca 0.64 1.48 -0.05 0.00 0.64 0.00 0.00 57.07 59.77 1kpq s TYR 63 Cb -0.15 0.37 0.01 0.00 0.42 0.00 0.00 41.96 42.61 1kpq s TYR 63 CO 0.32 -0.72 0.65 0.54 0.64 0.00 0.00 175.55 176.98 1kpq n ARG 64 N 5.40 -5.06 -0.65 4.97 5.12 -1.26 -0.85 116.66 124.34 1kpq n ARG 64 Ca -0.05 0.85 0.00 0.00 -1.93 0.00 0.00 57.85 56.73 1kpq n ARG 64 Cb 0.50 -5.63 0.00 0.00 -1.16 0.00 0.00 32.46 26.17 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 -1.55 0.79 3.33 -0.13 0.00 -1.26 -5.04 105.19 101.33 1kpq n GLY 65 Ca -0.09 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.73 1kpq n GLY 65 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1kpq n ASN 66 N 0.00 1.08 -3.67 1.61 3.02 -0.03 -5.10 115.26 112.18 1kpq n ASN 66 Ca 0.00 -1.94 -0.11 0.00 -0.03 0.00 0.00 54.58 52.50 1kpq n ASN 66 Cb 0.00 -0.58 -0.12 0.00 -0.61 0.00 0.00 39.78 38.47 1kpq n ASN 66 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1kpq s THR 67 N -2.69 -0.45 0.29 3.41 2.01 -1.26 -1.97 115.64 114.98 1kpq s THR 67 Ca 0.57 0.22 0.09 0.00 0.31 0.00 0.00 61.69 62.89 1kpq s THR 67 Cb -0.03 -0.53 -0.04 0.00 0.01 0.00 0.00 72.50 71.91 1kpq s THR 67 CO 0.38 0.09 0.01 -0.47 -0.69 0.00 0.00 174.62 173.94 1kpq s TYR 68 N 2.34 2.65 -0.67 4.92 6.14 -0.13 -4.93 117.35 127.67 1kpq s TYR 68 Ca -0.01 -0.28 0.02 0.00 0.64 0.00 0.00 57.07 57.44 1kpq s TYR 68 Cb -0.12 -1.29 0.16 0.00 0.42 0.00 0.00 41.96 41.14 1kpq s TYR 68 CO -0.10 0.57 0.46 -0.80 0.64 0.00 0.00 175.55 176.32 1kpq s ASN 69 N -3.69 4.94 -0.38 4.32 0.01 -1.26 -1.33 114.94 117.55 1kpq s ASN 69 Ca 0.33 -3.42 -0.28 0.00 -0.71 0.00 0.00 52.86 48.78 1kpq s ASN 69 Cb -0.05 -1.72 0.02 0.00 0.41 0.00 0.00 41.25 39.91 1kpq s ASN 69 CO 0.20 -0.19 1.07 -0.63 -1.51 0.00 0.00 177.10 176.04 1kpq s ILE 70 N -0.86 4.43 0.53 0.60 -1.09 -0.90 -4.82 121.20 119.09 1kpq s ILE 70 Ca 0.22 1.49 -0.18 0.00 -2.23 0.00 0.00 60.65 59.94 1kpq s ILE 70 Cb -0.14 -4.46 -0.07 0.00 -1.58 0.00 0.00 42.46 36.21 1kpq s ILE 70 CO -0.09 -0.66 1.04 -2.16 -1.23 0.00 0.00 174.94 171.85 1kpq s PRO 71 N 3.88 3.64 0.04 2.79 0.04 -1.26 -0.73 135.00 143.40 1kpq s PRO 71 Ca 0.45 1.28 -0.00 0.00 0.04 0.00 0.00 61.00 62.77 1kpq s PRO 71 Cb -0.11 -2.07 -0.03 0.00 0.04 0.00 0.00 34.50 32.33 1kpq s PRO 71 CO 0.21 -0.56 -0.03 0.96 0.04 0.00 0.00 177.00 177.62 1kpq s ILE 72 N -2.18 0.21 0.00 0.56 -5.25 0.19 -4.06 121.20 110.67 1kpq s ILE 72 Ca 0.65 -1.37 0.02 0.00 -0.99 0.00 0.00 60.65 58.96 1kpq s ILE 72 Cb -0.16 -0.91 -0.01 0.00 2.95 0.00 0.00 42.46 44.33 1kpq s ILE 72 CO 0.27 -0.73 -0.06 0.00 -1.79 0.00 0.00 174.94 172.62 1kpq s LEU 74 N -0.32 2.03 -0.13 0.00 0.20 0.46 -1.34 118.68 119.58 1kpq s LEU 74 Ca 0.01 -0.18 -0.03 0.00 0.69 0.00 0.00 54.13 54.62 1kpq s LEU 74 Cb -0.03 -0.44 -0.03 0.00 -0.43 0.00 0.00 46.19 45.26 1kpq s LEU 74 CO -0.00 0.09 -0.04 0.26 -0.29 0.00 0.00 176.35 176.37 1kpq s TRP 75 N -0.28 3.03 0.44 5.38 0.52 -1.07 -1.46 118.94 125.49 1kpq s TRP 75 Ca 0.03 -0.18 0.07 0.00 0.02 0.00 0.00 56.10 56.04 1kpq s TRP 75 Cb -0.04 -1.89 -0.03 0.00 -1.15 0.00 0.00 33.47 30.36 1kpq s TRP 75 CO -0.00 0.09 0.26 -0.51 0.02 0.00 0.00 176.95 176.81 1kpq s LEU 76 N -0.01 3.10 0.22 2.99 2.01 -0.84 -2.08 118.68 124.08 1kpq s LEU 76 Ca 0.01 -1.04 -0.10 0.00 0.01 0.00 0.00 54.13 53.01 1kpq s LEU 76 Cb -0.13 -1.53 -0.01 0.00 0.01 0.00 0.00 46.19 44.52 1kpq s LEU 76 CO 0.03 -0.66 0.37 -1.48 1.01 0.00 0.00 176.35 175.61 1kpq s LEU 77 N -4.02 0.60 0.04 1.79 -0.00 -1.26 -4.67 118.68 111.16 1kpq s LEU 77 Ca 0.41 -1.01 -0.10 0.00 -0.00 0.00 0.00 54.13 53.43 1kpq s LEU 77 Cb 0.01 1.38 -0.32 0.00 -0.00 0.00 0.00 46.19 47.27 1kpq s LEU 77 CO 0.23 -1.03 1.01 -2.24 -0.00 0.00 0.00 176.35 174.32 1kpq h ASP 78 N 2.38 0.62 0.00 1.48 2.03 -1.95 -3.47 116.42 117.51 1kpq h ASP 78 Ca -0.29 -0.70 0.00 0.00 -0.73 0.00 0.00 57.03 55.30 1kpq h ASP 78 Cb 1.25 -0.20 0.00 0.00 -0.83 0.00 0.00 39.33 39.54 1kpq h ASP 78 CO 0.41 1.56 0.00 1.07 -1.03 0.00 0.00 179.24 181.25 1kpq n THR 79 N -3.61 0.00 -3.68 1.15 5.66 -1.26 -3.05 114.28 109.49 1kpq n THR 79 Ca -0.14 0.00 -0.20 0.00 -3.05 0.00 0.00 64.05 60.65 1kpq n THR 79 Cb 1.07 0.00 -0.01 0.00 -1.55 0.00 0.00 70.33 69.84 1kpq n THR 79 CO 0.00 0.00 0.00 -0.31 -3.05 0.00 0.00 175.07 171.71 1kpq s TYR 80 N -0.48 3.29 -0.07 1.09 2.02 -1.26 -2.49 117.35 119.45 1kpq s TYR 80 Ca 0.00 -0.09 -0.17 0.00 -0.37 0.00 0.00 57.07 56.44 1kpq s TYR 80 Cb 0.00 -1.80 -0.13 0.00 -0.40 0.00 0.00 41.96 39.63 1kpq s TYR 80 CO 0.00 0.19 0.65 -1.00 -1.57 0.00 0.00 175.55 173.82 1kpq h PRO 81 N 1.00 -0.20 0.00 -1.71 0.13 -2.00 -3.42 132.00 125.79 1kpq h PRO 81 Ca -0.49 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1kpq h PRO 81 Cb 1.24 0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.42 1kpq h PRO 81 CO 0.57 0.17 0.00 0.66 -0.23 0.00 0.00 178.00 179.17 1kpq n TYR 82 N -4.90 0.00 0.00 1.56 4.01 -1.26 -5.03 117.16 111.55 1kpq n TYR 82 Ca -0.06 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.68 1kpq n TYR 82 Cb 0.23 -0.44 0.00 0.00 -0.31 0.00 0.00 39.34 38.82 1kpq n TYR 82 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 1kpq n ASN 83 N -1.81 0.00 -4.80 7.72 4.13 -1.04 -4.98 115.26 114.47 1kpq n ASN 83 Ca 0.00 0.00 -0.34 0.00 1.68 0.00 0.00 54.58 55.92 1kpq n ASN 83 Cb 0.00 0.00 -0.03 0.00 -1.54 0.00 0.00 39.78 38.21 1kpq n ASN 83 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1kpq s PRO 84 N 0.00 3.71 0.86 3.52 0.04 -1.26 -4.73 135.00 137.14 1kpq s PRO 84 Ca 0.00 1.32 -0.12 0.00 0.04 0.00 0.00 61.00 62.24 1kpq s PRO 84 Cb 0.00 -2.08 0.11 0.00 0.04 0.00 0.00 34.50 32.56 1kpq s PRO 84 CO 0.00 -0.50 1.12 -1.25 0.04 0.00 0.00 177.00 176.41 1kpq s PRO 85 N -3.43 1.59 0.16 0.56 0.04 -1.26 -4.91 135.00 127.75 1kpq s PRO 85 Ca 0.66 0.45 0.04 0.00 0.04 0.00 0.00 61.00 62.20 1kpq s PRO 85 Cb -0.16 -1.88 -0.04 0.00 0.04 0.00 0.00 34.50 32.47 1kpq s PRO 85 CO 0.24 -1.92 0.18 0.42 0.04 0.00 0.00 177.00 175.95 1kpq s ILE 86 N -3.23 4.71 0.00 0.56 1.01 -0.88 -4.97 121.20 118.40 1kpq s ILE 86 Ca 0.62 -0.98 -0.10 0.00 0.00 0.00 0.00 60.65 60.19 1kpq s ILE 86 Cb -0.15 -3.41 -0.05 0.00 0.01 0.00 0.00 42.46 38.86 1kpq s ILE 86 CO 0.54 -0.11 0.32 0.00 0.00 0.00 0.00 174.94 175.69 1kpq s PHE 88 N -1.21 0.43 0.06 0.00 0.08 -0.45 -1.74 117.98 115.15 1kpq s PHE 88 Ca 0.26 -0.88 -0.01 0.00 0.12 0.00 0.00 56.93 56.41 1kpq s PHE 88 Cb -0.14 0.41 -0.04 0.00 -0.57 0.00 0.00 43.02 42.68 1kpq s PHE 88 CO 0.14 -1.29 -0.03 0.54 -0.10 0.00 0.00 175.22 174.48 1kpq s VAL 89 N -3.04 0.24 -0.36 -0.44 0.11 0.02 -2.24 120.40 114.70 1kpq s VAL 89 Ca 0.21 -1.82 0.03 0.00 -2.93 0.00 0.00 61.98 57.47 1kpq s VAL 89 Cb -0.03 -1.55 0.16 0.00 -1.53 0.00 0.00 36.38 33.43 1kpq s VAL 89 CO 0.13 -0.97 0.40 -0.75 -3.33 0.00 0.00 175.10 170.58 1kpq s LYS 90 N -3.92 0.61 1.00 1.54 2.20 -1.26 -4.66 119.74 115.25 1kpq s LYS 90 Ca 0.08 -0.63 -0.15 0.00 -0.36 0.00 0.00 55.97 54.91 1kpq s LYS 90 Cb 0.08 -0.58 0.20 0.00 -1.51 0.00 0.00 37.83 36.01 1kpq s LYS 90 CO -0.09 -1.16 1.19 -1.25 -0.36 0.00 0.00 175.35 173.67 1kpq s PRO 91 N 1.68 0.37 0.37 4.03 0.04 -1.26 -4.56 135.00 135.67 1kpq s PRO 91 Ca 0.15 -0.04 -0.02 0.00 0.04 0.00 0.00 61.00 61.14 1kpq s PRO 91 Cb -0.14 -1.78 0.08 0.00 0.04 0.00 0.00 34.50 32.70 1kpq s PRO 91 CO -0.09 -2.65 0.51 0.25 0.04 0.00 0.00 177.00 175.05 1kpq n THR 92 N -4.02 0.00 -0.00 1.26 -2.24 -1.26 -5.02 114.28 103.00 1kpq n THR 92 Ca 0.11 -0.68 -0.09 0.00 -2.27 0.00 0.00 64.05 61.12 1kpq n THR 92 Cb 0.59 -1.30 -0.14 0.00 -2.10 0.00 0.00 70.33 67.39 1kpq n THR 92 CO 0.00 0.00 0.00 -1.28 -0.57 0.00 0.00 175.07 173.22 1kpq h SER 93 N -0.41 0.04 0.25 3.42 0.87 -1.98 -3.37 113.55 112.37 1kpq h SER 93 Ca -0.17 -0.08 -0.01 0.00 -1.23 0.00 0.00 61.79 60.31 1kpq h SER 93 Cb 0.57 -0.01 0.00 0.00 -0.44 0.00 0.00 62.40 62.52 1kpq h SER 93 CO 0.16 1.07 -0.12 0.28 -0.53 0.00 0.00 176.83 177.69 1kpq h SER 94 N 0.01 -0.29 -2.91 6.23 0.02 -2.03 -3.45 113.55 111.12 1kpq h SER 94 Ca -0.24 -0.22 -0.22 0.00 -0.84 0.00 0.00 61.79 60.28 1kpq h SER 94 Cb 1.97 0.07 0.09 0.00 0.14 0.00 0.00 62.40 64.67 1kpq h SER 94 CO 0.09 0.10 0.21 0.23 -1.14 0.00 0.00 176.83 176.32 1kpq n MET 95 N -5.08 -0.68 -0.19 3.45 2.00 -1.26 -5.11 117.12 110.24 1kpq n MET 95 Ca -0.09 -1.03 0.00 0.00 0.00 0.00 0.00 57.70 56.58 1kpq n MET 95 Cb 0.26 -0.69 0.00 0.00 0.00 0.00 0.00 33.22 32.79 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 -2.94 0.00 -4.49 2.03 5.66 -1.10 -4.69 114.28 108.75 1kpq n THR 96 Ca 0.08 0.00 -0.22 0.00 -3.05 0.00 0.00 64.05 60.86 1kpq n THR 96 Cb 0.29 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 68.93 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 0.30 1.35 -0.80 1.09 2.07 -1.19 -4.31 121.20 119.71 1kpq s ILE 97 Ca 0.00 -1.07 0.01 0.00 -1.41 0.00 0.00 60.65 58.18 1kpq s ILE 97 Cb 0.00 -1.20 0.20 0.00 0.13 0.00 0.00 42.46 41.59 1kpq s ILE 97 CO 0.00 0.10 0.64 -0.75 -1.91 0.00 0.00 174.94 173.03 1kpq s LYS 98 N -1.12 2.91 0.17 3.50 2.20 0.44 -4.25 119.74 123.60 1kpq s LYS 98 Ca 0.04 -3.22 -0.27 0.00 -0.36 0.00 0.00 55.97 52.16 1kpq s LYS 98 Cb -0.08 -3.75 -0.08 0.00 -1.51 0.00 0.00 37.83 32.41 1kpq s LYS 98 CO 0.01 -1.26 0.84 0.95 -0.36 0.00 0.00 175.35 175.54 1kpq s THR 99 N -1.24 4.33 0.00 3.43 -4.23 -1.26 -4.57 115.64 112.10 1kpq s THR 99 Ca 0.25 1.85 0.00 0.00 -1.18 0.00 0.00 61.69 62.61 1kpq s THR 99 Cb -0.08 -4.21 0.00 0.00 1.34 0.00 0.00 72.50 69.55 1kpq s THR 99 CO -0.13 0.48 0.00 0.61 -0.54 0.00 0.00 174.62 175.04 1kpq n GLY 100 N 1.72 -1.71 0.00 3.99 0.00 0.24 -4.95 105.19 104.49 1kpq n GLY 100 Ca -0.03 0.63 0.00 0.00 0.00 0.00 0.00 46.02 46.61 1kpq n GLY 100 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1kpq n LYS 101 N 0.00 0.00 0.00 1.61 5.02 -1.26 -4.46 118.16 119.06 1kpq n LYS 101 Ca 0.00 0.77 0.00 0.00 -2.02 0.00 0.00 58.31 57.06 1kpq n LYS 101 Cb 0.00 -1.36 0.00 0.00 -0.02 0.00 0.00 35.03 33.65 1kpq n LYS 101 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 1kpq n HIS 102 N -2.27 0.00 -1.63 2.13 1.44 -1.26 -4.94 115.22 108.69 1kpq n HIS 102 Ca 0.00 0.00 -0.47 0.00 -2.01 0.00 0.00 57.72 55.24 1kpq n HIS 102 Cb 0.00 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.06 1kpq n HIS 102 CO 0.00 0.00 0.00 0.28 -2.81 0.00 0.00 176.34 173.81 1kpq n VAL 103 N -2.49 0.50 -2.46 0.61 0.31 -1.25 -3.93 118.33 109.63 1kpq n VAL 103 Ca 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 64.34 64.14 1kpq n VAL 103 Cb 0.49 -2.01 0.00 0.00 -0.91 0.00 0.00 33.84 31.42 1kpq n VAL 103 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1kpq n ASP 104 N 8.12 0.00 0.21 4.52 9.92 -1.03 0.81 116.55 139.10 1kpq n ASP 104 Ca 0.27 -0.86 0.15 0.00 -0.53 0.00 0.00 54.79 53.81 1kpq n ASP 104 Cb 0.32 0.00 0.53 0.00 -0.64 0.00 0.00 41.12 41.33 1kpq n ASP 104 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1kpq h ALA 105 N -0.17 1.00 -0.39 2.24 0.00 -1.92 -2.20 119.26 117.82 1kpq h ALA 105 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 1kpq h ALA 105 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 1kpq h ALA 105 CO 0.00 0.00 0.04 0.09 0.00 0.00 0.00 179.25 179.38 1kpq n ASN 106 N -2.75 3.97 -3.04 0.00 3.02 -1.26 -4.93 115.26 110.27 1kpq n ASN 106 Ca 0.02 -3.18 -0.19 0.00 -0.03 0.00 0.00 54.58 51.20 1kpq n ASN 106 Cb 0.33 -0.61 -0.00 0.00 -0.61 0.00 0.00 39.78 38.89 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 -0.47 -0.49 3.84 7.41 0.00 -0.83 -4.80 105.19 109.85 1kpq n GLY 107 Ca 0.27 0.07 -0.36 0.00 0.00 0.00 0.00 46.02 46.00 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 -5.67 4.00 -0.54 1.61 2.20 -1.26 -0.80 119.74 119.28 1kpq s LYS 108 Ca 0.27 0.51 -0.14 0.00 -0.36 0.00 0.00 55.97 56.25 1kpq s LYS 108 Cb -0.14 -3.05 0.13 0.00 -1.51 0.00 0.00 37.83 33.27 1kpq s LYS 108 CO 0.33 0.55 0.47 0.42 -0.36 0.00 0.00 175.35 176.76 1kpq s ILE 109 N -1.32 4.93 -0.50 5.43 -1.09 -0.71 -2.48 121.20 125.47 1kpq s ILE 109 Ca 0.33 -1.66 0.02 0.00 -2.23 0.00 0.00 60.65 57.12 1kpq s ILE 109 Cb -0.16 -4.18 0.46 0.00 -1.58 0.00 0.00 42.46 37.00 1kpq s ILE 109 CO 0.18 -0.85 1.65 0.00 -1.23 0.00 0.00 174.94 174.69 1kpq n TYR 110 N 5.06 3.00 -1.13 3.97 4.11 -1.25 -4.31 117.16 126.60 1kpq n TYR 110 Ca -0.10 -2.65 -0.37 0.00 -0.00 0.00 0.00 57.90 54.77 1kpq n TYR 110 Cb 0.41 -0.95 0.04 0.00 -0.00 0.00 0.00 39.34 38.84 1kpq n TYR 110 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.86 178.14 1kpq n LEU 111 N -0.83 -3.51 0.15 -3.48 4.77 -1.26 -4.84 117.00 108.00 1kpq n LEU 111 Ca 0.54 0.44 0.02 0.00 -0.03 0.00 0.00 56.01 56.99 1kpq n LEU 111 Cb 0.81 -0.91 0.18 0.00 -2.33 0.00 0.00 43.42 41.17 1kpq n LEU 111 CO 0.61 -4.88 0.53 1.55 -1.33 0.00 0.00 177.39 173.87 1kpq h PRO 112 N -0.54 0.00 -0.15 3.23 0.13 -1.96 -3.15 132.00 129.56 1kpq h PRO 112 Ca -0.43 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.67 1kpq h PRO 112 Cb 1.36 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.49 1kpq h PRO 112 CO 0.34 0.53 -0.04 -0.92 -0.23 0.00 0.00 178.00 177.69 1kpq h TYR 113 N 0.00 0.32 -0.83 1.56 5.03 -1.91 -1.15 116.97 119.99 1kpq h TYR 113 Ca -0.01 -0.07 0.08 0.00 2.58 0.00 0.00 58.73 61.32 1kpq h TYR 113 Cb 1.16 -0.08 -0.07 0.00 1.55 0.00 0.00 36.73 39.29 1kpq h TYR 113 CO 0.00 0.57 0.49 -0.07 -1.32 0.00 0.00 178.16 177.82 1kpq h LEU 114 N -0.02 0.72 -0.70 2.82 3.38 -1.91 0.83 115.31 120.43 1kpq h LEU 114 Ca 0.04 0.04 -0.07 0.00 0.09 0.00 0.00 57.88 57.98 1kpq h LEU 114 Cb 0.47 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.08 1kpq h LEU 114 CO 0.01 0.43 0.18 0.45 0.09 0.00 0.00 178.44 179.60 1kpq h HIS 115 N 0.84 1.16 -0.92 1.13 3.86 -1.49 -2.49 115.15 117.24 1kpq h HIS 115 Ca 0.39 -0.13 -0.55 0.00 -1.16 0.00 0.00 60.37 58.91 1kpq h HIS 115 Cb 0.30 -0.33 -0.29 0.00 1.06 0.00 0.00 27.41 28.15 1kpq h HIS 115 CO -0.05 0.94 0.58 0.39 0.86 0.00 0.00 177.93 180.65 1kpq n GLU 116 N -4.26 2.45 -2.69 2.45 1.02 -0.15 -4.95 120.64 114.51 1kpq n GLU 116 Ca 0.05 -3.21 -0.43 0.00 -0.02 0.00 0.00 57.16 53.56 1kpq n GLU 116 Cb 0.25 -2.19 -0.02 0.00 -0.02 0.00 0.00 31.44 29.46 1kpq n GLU 116 CO 0.00 0.00 0.00 -0.46 1.18 0.00 0.00 177.13 177.85 1kpq s TRP 117 N -3.52 3.27 -0.66 -0.32 -0.00 0.27 -4.92 118.94 113.07 1kpq s TRP 117 Ca 0.58 1.31 0.05 0.00 -0.00 0.00 0.00 56.10 58.05 1kpq s TRP 117 Cb 0.48 -3.38 0.20 0.00 -0.00 0.00 0.00 33.47 30.77 1kpq s TRP 117 CO 0.05 -0.57 0.58 1.63 -0.00 0.00 0.00 176.95 178.64 1kpq n LYS 118 N 6.45 1.97 -0.97 5.86 5.02 -1.26 -4.98 118.16 130.24 1kpq n LYS 118 Ca 0.11 -4.45 -0.36 0.00 -2.02 0.00 0.00 58.31 51.58 1kpq n LYS 118 Cb 0.47 -2.21 0.05 0.00 -0.02 0.00 0.00 35.03 33.31 1kpq n LYS 118 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 1kpq n HIS 119 N 1.59 -3.90 1.50 2.13 1.44 -1.26 -2.68 115.22 114.05 1kpq n HIS 119 Ca 0.24 0.15 0.10 0.00 -2.01 0.00 0.00 57.72 56.20 1kpq n HIS 119 Cb 0.38 -1.45 0.57 0.00 0.12 0.00 0.00 29.99 29.62 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 2.01 0.75 -0.17 -1.40 -0.04 -1.26 -4.86 135.00 130.03 1kpq n PRO 120 Ca -0.01 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.40 1kpq n PRO 120 Cb 0.61 -1.40 -0.04 0.00 -0.04 0.00 0.00 33.50 32.62 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 -0.90 -0.17 -2.63 0.54 3.00 -1.09 -4.40 117.38 111.72 1kpq n GLN 121 Ca 0.15 0.83 -0.22 0.00 -0.01 0.00 0.00 57.00 57.75 1kpq n GLN 121 Cb 0.07 -1.23 0.06 0.00 0.00 0.00 0.00 30.24 29.13 1kpq n GLN 121 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.06 177.51 1kpq s SER 122 N -4.44 4.97 -0.08 1.08 0.15 -1.26 -5.00 113.70 109.11 1kpq s SER 122 Ca -0.05 -0.14 -0.32 0.00 0.70 0.00 0.00 55.95 56.13 1kpq s SER 122 Cb 0.04 -0.57 0.14 0.00 -1.71 0.00 0.00 66.02 63.93 1kpq s SER 122 CO 0.24 -1.38 1.39 -1.81 1.20 0.00 0.00 173.24 172.89 1kpq s ASP 123 N -4.53 -0.02 0.36 5.45 1.01 -1.26 -4.62 116.67 113.05 1kpq s ASP 123 Ca 0.60 -0.04 0.05 0.00 0.71 0.00 0.00 52.55 53.87 1kpq s ASP 123 Cb -0.09 0.05 0.71 0.00 1.01 0.00 0.00 42.92 44.61 1kpq s ASP 123 CO 0.40 -0.10 1.96 -0.07 0.21 0.00 0.00 175.17 177.57 1kpq h LEU 124 N 2.00 0.69 0.65 1.23 4.07 -1.98 0.73 115.31 122.70 1kpq h LEU 124 Ca -0.31 0.00 -0.03 0.00 0.08 0.00 0.00 57.88 57.62 1kpq h LEU 124 Cb 1.19 -0.15 0.01 0.00 1.08 0.00 0.00 40.66 42.79 1kpq h LEU 124 CO 0.29 0.45 -0.31 -0.07 -1.08 0.00 0.00 178.44 177.72 1kpq h LEU 125 N 0.79 -0.74 -1.34 1.67 4.07 -1.95 -1.69 115.31 116.12 1kpq h LEU 125 Ca 0.31 0.00 -0.04 0.00 0.08 0.00 0.00 57.88 58.24 1kpq h LEU 125 Cb 0.22 0.19 -0.02 0.00 1.08 0.00 0.00 40.66 42.14 1kpq h LEU 125 CO -0.10 -0.48 0.03 1.23 -1.08 0.00 0.00 178.44 178.04 1kpq h GLY 126 N -0.93 0.51 0.51 0.83 0.00 -1.78 -1.05 103.07 101.15 1kpq h GLY 126 Ca -0.09 -0.28 0.01 0.00 0.00 0.00 0.00 47.33 46.97 1kpq h GLY 126 CO 0.15 0.26 -0.36 1.41 0.00 0.00 0.00 176.54 178.00 1kpq h LEU 127 N 0.46 -1.01 -1.27 3.11 3.38 0.72 0.72 115.31 121.42 1kpq h LEU 127 Ca 0.11 0.10 0.00 0.00 0.09 0.00 0.00 57.88 58.17 1kpq h LEU 127 Cb 0.25 0.36 0.00 0.00 0.09 0.00 0.00 40.66 41.36 1kpq h LEU 127 CO 0.00 -0.48 0.00 0.40 0.09 0.00 0.00 178.44 178.46 1kpq h ILE 128 N -0.68 0.00 0.17 1.22 5.03 -1.10 -2.87 117.51 119.29 1kpq h ILE 128 Ca -0.00 -0.31 -0.01 0.00 -0.12 0.00 0.00 64.86 64.42 1kpq h ILE 128 Cb 0.65 1.16 0.00 0.00 -3.03 0.00 0.00 36.82 35.60 1kpq h ILE 128 CO -0.13 0.00 -0.08 -0.61 -0.68 0.00 0.00 178.15 176.65 1kpq h GLN 129 N 0.00 -0.22 -0.95 2.37 -0.00 0.50 -2.21 115.11 114.60 1kpq h GLN 129 Ca 0.00 0.02 0.22 0.00 -0.00 0.00 0.00 58.65 58.89 1kpq h GLN 129 Cb 0.37 0.05 -0.07 0.00 0.00 0.00 0.00 27.48 27.83 1kpq h GLN 129 CO 0.00 0.11 0.62 -0.24 0.00 0.00 0.00 178.83 179.32 1kpq h VAL 130 N -0.97 0.63 0.33 2.39 3.04 0.44 -0.76 116.25 121.35 1kpq h VAL 130 Ca -0.02 -0.14 -0.02 0.00 -1.01 0.00 0.00 66.70 65.51 1kpq h VAL 130 Cb 0.43 0.19 0.00 0.00 -2.01 0.00 0.00 31.29 29.90 1kpq h VAL 130 CO 0.04 0.07 -0.16 0.24 -1.01 0.00 0.00 177.57 176.75 1kpq h MET 131 N 0.41 -0.43 -1.36 4.17 2.86 -1.54 1.00 114.93 120.05 1kpq h MET 131 Ca 0.51 0.03 0.40 0.00 -2.06 0.00 0.00 59.70 58.58 1kpq h MET 131 Cb 1.27 0.10 -0.08 0.00 0.06 0.00 0.00 31.60 32.95 1kpq h MET 131 CO -0.21 -0.12 0.94 0.97 1.06 0.00 0.00 176.91 179.55 1kpq h ILE 132 N -0.76 0.28 0.00 -1.22 2.10 -0.50 1.47 117.51 118.88 1kpq h ILE 132 Ca -0.05 -0.03 0.00 0.00 1.08 0.00 0.00 64.86 65.87 1kpq h ILE 132 Cb 0.51 0.19 0.00 0.00 -1.09 0.00 0.00 36.82 36.43 1kpq h ILE 132 CO 0.08 0.02 -0.30 0.58 -1.08 0.00 0.00 178.15 177.44 1kpq h VAL 133 N 0.08 0.00 -0.83 2.19 2.07 -1.13 -1.55 116.25 117.09 1kpq h VAL 133 Ca 0.70 -0.81 0.19 0.00 0.82 0.00 0.00 66.70 67.60 1kpq h VAL 133 Cb 2.52 0.00 -0.15 0.00 -1.52 0.00 0.00 31.29 32.14 1kpq h VAL 133 CO -0.14 0.00 -0.10 0.58 0.02 0.00 0.00 177.57 177.94 1kpq h VAL 134 N -0.81 0.20 -0.04 2.57 2.07 0.21 0.73 116.25 121.19 1kpq h VAL 134 Ca 0.00 -0.01 -0.19 0.00 0.82 0.00 0.00 66.70 67.32 1kpq h VAL 134 Cb 0.30 0.16 -0.01 0.00 -1.52 0.00 0.00 31.29 30.22 1kpq h VAL 134 CO 0.00 0.01 -0.78 -0.26 0.02 0.00 0.00 177.57 176.56 1kpq h PHE 135 N 0.04 0.44 0.00 1.57 -1.00 0.18 -1.16 116.94 117.01 1kpq h PHE 135 Ca 0.44 -0.21 0.00 0.00 2.81 0.00 0.00 57.97 61.01 1kpq h PHE 135 Cb 0.75 -0.06 0.00 0.00 3.61 0.00 0.00 35.95 40.25 1kpq h PHE 135 CO -0.55 0.97 0.00 0.78 -1.61 0.00 0.00 178.31 177.91 1kpq h GLY 136 N 1.48 0.00 0.00 -1.45 0.00 0.13 -2.98 103.07 100.25 1kpq h GLY 136 Ca -0.04 0.00 -0.36 0.00 0.00 0.00 0.00 47.33 46.93 1kpq h GLY 136 CO 0.13 0.00 -2.03 1.34 0.00 0.00 0.00 176.54 175.98 1kpq n ASP 137 N -3.01 1.92 -3.72 0.19 2.03 0.96 -4.87 116.55 110.06 1kpq n ASP 137 Ca -0.02 0.37 -0.25 0.00 0.52 0.00 0.00 54.79 55.42 1kpq n ASP 137 Cb 0.15 -0.86 -0.17 0.00 -0.72 0.00 0.00 41.12 39.52 1kpq n ASP 137 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1kpq s GLU 138 N -2.48 0.47 -0.33 -0.67 2.02 -0.45 -5.11 118.70 112.15 1kpq s GLU 138 Ca -0.35 -0.12 -0.29 0.00 0.02 0.00 0.00 54.97 54.23 1kpq s GLU 138 Cb 0.11 -1.56 0.00 0.00 0.10 0.00 0.00 34.13 32.79 1kpq s GLU 138 CO 0.51 -0.51 1.36 -1.25 0.02 0.00 0.00 175.26 175.38 1kpq s PRO 139 N 1.97 3.81 0.00 0.39 0.04 -1.19 -4.10 135.00 135.92 1kpq s PRO 139 Ca 0.02 1.19 0.00 0.00 0.04 0.00 0.00 61.00 62.25 1kpq s PRO 139 Cb -0.15 -3.93 0.00 0.00 0.04 0.00 0.00 34.50 30.46 1kpq s PRO 139 CO -0.07 -1.26 1.05 -0.35 0.04 0.00 0.00 177.00 176.41 1kpq n PRO 140 N 7.56 0.76 -0.00 0.56 -0.04 -1.26 -2.66 135.00 139.92 1kpq n PRO 140 Ca 0.16 0.00 0.06 0.00 -0.04 0.00 0.00 63.50 63.67 1kpq n PRO 140 Cb 0.47 -1.12 -0.08 0.00 -0.04 0.00 0.00 33.50 32.73 1kpq n PRO 140 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 1kpq n VAL 141 N 1.00 0.00 -0.70 0.52 0.31 -1.26 -2.15 118.33 116.04 1kpq n VAL 141 Ca 0.00 -0.25 0.00 0.00 -0.01 0.00 0.00 64.34 64.08 1kpq n VAL 141 Cb 0.38 0.57 0.00 0.00 -0.91 0.00 0.00 33.84 33.88 1kpq n VAL 141 CO 0.00 0.00 0.00 0.33 -1.32 0.00 0.00 176.83 175.84 1kpq n PHE 142 N -1.64 -3.07 -2.12 3.52 7.35 -1.09 -2.70 117.46 117.71 1kpq n PHE 142 Ca -0.00 0.00 -0.06 0.00 -0.76 0.00 0.00 57.45 56.63 1kpq n PHE 142 Cb 0.26 0.00 0.08 0.00 0.35 0.00 0.00 39.48 40.17 1kpq n PHE 142 CO 0.00 0.00 0.00 0.43 -0.76 0.00 0.00 176.76 176.43 1kpq n SER 143 N -2.47 2.66 -1.35 -2.13 7.64 -1.26 -0.42 113.62 116.28 1kpq n SER 143 Ca 0.00 -3.19 0.00 0.00 1.01 0.00 0.00 58.87 56.69 1kpq n SER 143 Cb 0.00 -0.42 0.00 0.00 -1.01 0.00 0.00 64.21 62.78 1kpq n SER 143 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 1kpq n ARG 144 N -0.61 -3.67 0.00 1.43 0.63 -1.26 -5.01 116.66 108.17 1kpq n ARG 144 Ca 0.23 2.67 0.12 0.00 -0.92 0.00 0.00 57.85 59.96 1kpq n ARG 144 Cb 0.88 -2.89 0.72 0.00 0.45 0.00 0.00 32.46 31.62 1kpq n ARG 144 CO 0.00 0.00 0.00 -0.35 -2.51 0.00 0.00 177.63 174.77