#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 -0.70 0.00 3.14 -1.26 -5.09 118.33 114.42 1kpq n VAL 3 Ca 0.00 -0.32 0.09 0.00 -2.96 0.00 0.00 64.34 61.15 1kpq n VAL 3 Cb 0.00 0.59 -0.02 0.00 -1.06 0.00 0.00 33.84 33.35 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 -0.50 -3.80 0.04 6.55 7.64 -1.26 -0.94 113.62 121.35 1kpq n SER 4 Ca -0.18 0.30 0.05 0.00 1.01 0.00 0.00 58.87 60.04 1kpq n SER 4 Cb 0.68 -2.36 -0.07 0.00 -1.01 0.00 0.00 64.21 61.44 1kpq n SER 4 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1kpq n GLU 5 N -2.33 0.63 0.11 1.43 1.02 -1.26 -2.29 120.64 117.95 1kpq n GLU 5 Ca -0.00 0.10 -0.19 0.00 -0.02 0.00 0.00 57.16 57.05 1kpq n GLU 5 Cb 0.58 -1.75 -0.15 0.00 -0.02 0.00 0.00 31.44 30.10 1kpq n GLU 5 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1kpq h SER 6 N 0.00 0.56 0.56 1.62 0.87 -2.00 -2.76 113.55 112.40 1kpq h SER 6 Ca -0.11 -0.61 -0.29 0.00 -1.23 0.00 0.00 61.79 59.55 1kpq h SER 6 Cb 1.34 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 63.10 1kpq h SER 6 CO 0.02 1.48 -1.44 -0.61 -0.53 0.00 0.00 176.83 175.75 1kpq h GLN 7 N 0.10 0.18 -0.14 2.24 5.75 -1.69 -2.59 115.11 118.96 1kpq h GLN 7 Ca -0.19 -0.31 -0.00 0.00 -0.15 0.00 0.00 58.65 57.99 1kpq h GLN 7 Cb 2.04 0.12 -0.01 0.00 1.07 0.00 0.00 27.48 30.70 1kpq h GLN 7 CO 0.22 1.04 0.07 1.25 -2.65 0.00 0.00 178.83 178.76 1kpq h LEU 8 N 0.05 0.18 -0.50 -2.39 5.85 -0.61 -1.34 115.31 116.55 1kpq h LEU 8 Ca -0.20 -0.11 -0.07 0.00 0.84 0.00 0.00 57.88 58.35 1kpq h LEU 8 Cb 1.97 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 42.94 1kpq h LEU 8 CO 0.15 0.24 0.05 0.11 -0.34 0.00 0.00 178.44 178.65 1kpq h LYS 9 N 0.11 0.85 -0.28 1.25 1.57 -1.60 -1.60 116.57 116.88 1kpq h LYS 9 Ca 0.05 -0.24 0.08 0.00 -1.87 0.00 0.00 60.65 58.67 1kpq h LYS 9 Cb 0.10 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.31 1kpq h LYS 9 CO -0.01 0.86 0.28 0.87 -0.57 0.00 0.00 179.45 180.89 1kpq h LYS 10 N 0.72 0.00 0.06 3.15 1.57 -1.16 1.54 116.57 122.46 1kpq h LYS 10 Ca 0.15 0.00 -0.27 0.00 -1.87 0.00 0.00 60.65 58.66 1kpq h LYS 10 Cb 0.44 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.73 1kpq h LYS 10 CO 0.02 0.00 -1.32 0.52 -0.57 0.00 0.00 179.45 178.09 1kpq h MET 11 N 0.00 0.13 -0.43 3.15 2.86 -0.32 -3.27 114.93 117.06 1kpq h MET 11 Ca 0.13 -0.23 -0.00 0.00 -2.06 0.00 0.00 59.70 57.54 1kpq h MET 11 Cb 0.70 0.09 -0.00 0.00 0.06 0.00 0.00 31.60 32.44 1kpq h MET 11 CO -0.00 1.01 0.00 1.33 1.06 0.00 0.00 176.91 180.31 1kpq n VAL 12 N -3.38 2.55 0.29 -2.22 0.24 0.71 -4.35 118.33 112.17 1kpq n VAL 12 Ca -0.09 -1.64 0.15 0.00 -2.04 0.00 0.00 64.34 60.72 1kpq n VAL 12 Cb 1.01 -0.27 0.47 0.00 -1.47 0.00 0.00 33.84 33.57 1kpq n VAL 12 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 1kpq h SER 13 N 2.97 0.00 0.64 -1.34 0.87 0.20 -2.92 113.55 113.97 1kpq h SER 13 Ca 0.00 0.00 -0.27 0.00 -1.23 0.00 0.00 61.79 60.29 1kpq h SER 13 Cb 1.74 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 63.69 1kpq h SER 13 CO 0.37 0.00 -1.27 0.11 -0.53 0.00 0.00 176.83 175.51 1kpq h LYS 14 N 0.00 0.24 -6.83 2.24 1.79 -1.82 -3.46 116.57 108.73 1kpq h LYS 14 Ca 0.00 -0.40 -0.57 0.00 -2.18 0.00 0.00 60.65 57.50 1kpq h LYS 14 Cb 0.69 0.15 0.14 0.00 -1.58 0.00 0.00 32.23 31.64 1kpq h LYS 14 CO 0.00 1.17 0.31 0.66 -1.08 0.00 0.00 179.45 180.51 1kpq n TYR 15 N -3.49 1.49 -0.01 -1.35 4.02 -1.10 -4.94 117.16 111.77 1kpq n TYR 15 Ca -0.09 0.48 -0.20 0.00 -0.01 0.00 0.00 57.90 58.08 1kpq n TYR 15 Cb 1.02 -2.26 -0.13 0.00 -0.02 0.00 0.00 39.34 37.95 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 1.28 0.17 -0.94 -0.72 3.64 -1.87 -3.31 116.57 114.82 1kpq h LYS 16 Ca -0.48 -0.30 -0.21 0.00 -1.27 0.00 0.00 60.65 58.40 1kpq h LYS 16 Cb 1.33 0.11 -0.12 0.00 -0.41 0.00 0.00 32.23 33.14 1kpq h LYS 16 CO 0.55 1.14 0.26 0.66 -2.27 0.00 0.00 179.45 179.80 1kpq n TYR 17 N -4.17 1.54 -0.23 1.91 4.01 -1.10 -4.57 117.16 114.55 1kpq n TYR 17 Ca -0.21 -1.00 -0.12 0.00 -0.16 0.00 0.00 57.90 56.40 1kpq n TYR 17 Cb 0.77 -0.55 -0.09 0.00 -0.31 0.00 0.00 39.34 39.16 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 1.01 -0.25 -1.10 -0.72 1.12 -1.82 1.56 114.38 114.17 1kpq h ARG 18 Ca 0.25 0.02 0.31 0.00 -1.11 0.00 0.00 59.98 59.45 1kpq h ARG 18 Cb 1.83 0.06 -0.11 0.00 -0.01 0.00 0.00 29.97 31.74 1kpq h ARG 18 CO 0.51 -0.17 0.70 0.22 -3.11 0.00 0.00 179.97 178.13 1kpq h ASP 19 N -0.26 0.41 0.19 -3.80 3.58 -1.90 1.25 116.42 115.88 1kpq h ASP 19 Ca 0.11 0.11 -0.26 0.00 0.42 0.00 0.00 57.03 57.40 1kpq h ASP 19 Cb 0.54 0.05 0.02 0.00 1.72 0.00 0.00 39.33 41.66 1kpq h ASP 19 CO -0.71 0.01 -1.08 0.25 -2.88 0.00 0.00 179.24 174.83 1kpq h LEU 20 N 0.32 0.75 0.24 2.28 6.46 0.53 -2.67 115.31 123.22 1kpq h LEU 20 Ca 0.66 -0.64 -0.01 0.00 -0.12 0.00 0.00 57.88 57.77 1kpq h LEU 20 Cb 1.76 -0.23 0.00 0.00 -0.73 0.00 0.00 40.66 41.46 1kpq h LEU 20 CO -0.35 1.45 -0.11 0.74 -0.62 0.00 0.00 178.44 179.54 1kpq h THR 21 N 0.29 0.83 -0.65 1.05 2.02 1.00 -1.30 112.91 116.15 1kpq h THR 21 Ca -0.13 -0.47 0.11 0.00 0.77 0.00 0.00 66.41 66.69 1kpq h THR 21 Cb 1.74 1.10 -0.08 0.00 -1.74 0.00 0.00 68.15 69.17 1kpq h THR 21 CO 0.20 0.10 0.24 0.58 0.37 0.00 0.00 175.52 177.01 1kpq h VAL 22 N -0.56 0.73 0.08 3.16 2.07 0.87 0.25 116.25 122.85 1kpq h VAL 22 Ca -0.03 -0.14 0.02 0.00 0.82 0.00 0.00 66.70 67.37 1kpq h VAL 22 Cb 0.41 0.29 -0.03 0.00 -1.52 0.00 0.00 31.29 30.44 1kpq h VAL 22 CO 0.05 0.07 -0.23 -0.09 0.02 0.00 0.00 177.57 177.40 1kpq h ARG 23 N 0.41 -0.39 -0.55 1.57 2.43 -1.33 0.80 114.38 117.31 1kpq h ARG 23 Ca 0.33 0.03 0.05 0.00 -0.81 0.00 0.00 59.98 59.58 1kpq h ARG 23 Cb 0.44 0.09 -0.05 0.00 -0.42 0.00 0.00 29.97 30.03 1kpq h ARG 23 CO -0.34 -0.26 0.28 1.49 -1.51 0.00 0.00 179.97 179.63 1kpq h GLU 24 N -0.41 0.51 0.86 0.20 4.57 -0.24 -1.30 114.58 118.78 1kpq h GLU 24 Ca 0.04 -0.03 -0.04 0.00 -1.18 0.00 0.00 59.36 58.15 1kpq h GLU 24 Cb 0.45 -0.12 0.01 0.00 -0.16 0.00 0.00 28.75 28.93 1kpq h GLU 24 CO -0.16 0.34 -0.41 1.15 -1.18 0.00 0.00 179.01 178.75 1kpq h THR 25 N 0.53 0.06 -0.97 0.32 2.02 -0.00 0.44 112.91 115.30 1kpq h THR 25 Ca 0.25 -0.12 0.32 0.00 0.77 0.00 0.00 66.41 67.63 1kpq h THR 25 Cb 0.17 0.07 -0.17 0.00 -1.74 0.00 0.00 68.15 66.48 1kpq h THR 25 CO -0.18 0.00 0.31 1.62 0.37 0.00 0.00 175.52 177.64 1kpq h VAL 26 N -1.26 0.12 0.24 3.16 3.04 0.81 0.52 116.25 122.86 1kpq h VAL 26 Ca -0.12 -0.03 -0.01 0.00 -1.01 0.00 0.00 66.70 65.53 1kpq h VAL 26 Cb 0.89 0.02 0.00 0.00 -2.01 0.00 0.00 31.29 30.19 1kpq h VAL 26 CO 0.19 0.02 -0.11 -1.13 -1.01 0.00 0.00 177.57 175.53 1kpq h ASN 27 N 0.09 -0.27 -0.68 3.17 -0.73 -0.95 0.43 115.58 116.65 1kpq h ASN 27 Ca 0.69 -0.26 0.09 0.00 1.87 0.00 0.00 56.30 58.69 1kpq h ASN 27 Cb 1.59 0.07 -0.11 0.00 0.27 0.00 0.00 38.32 40.14 1kpq h ASN 27 CO -0.77 0.20 -0.46 0.58 -0.37 0.00 0.00 177.43 176.60 1kpq h VAL 28 N -0.82 0.06 0.54 2.57 2.07 0.41 1.61 116.25 122.68 1kpq h VAL 28 Ca -0.03 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.46 1kpq h VAL 28 Cb 0.51 0.06 0.01 0.00 -1.52 0.00 0.00 31.29 30.34 1kpq h VAL 28 CO 0.05 0.00 -0.26 0.16 0.02 0.00 0.00 177.57 177.54 1kpq h ILE 29 N -0.18 0.40 -0.89 4.57 3.07 -0.25 0.36 117.51 124.59 1kpq h ILE 29 Ca 0.19 -0.26 0.24 0.00 1.55 0.00 0.00 64.86 66.58 1kpq h ILE 29 Cb 0.55 0.50 -0.15 0.00 -0.27 0.00 0.00 36.82 37.45 1kpq h ILE 29 CO -0.75 0.04 0.18 0.74 -1.05 0.00 0.00 178.15 177.30 1kpq h THR 30 N -0.91 0.25 0.06 0.16 2.02 0.11 0.17 112.91 114.76 1kpq h THR 30 Ca -0.07 -0.05 -0.00 0.00 0.77 0.00 0.00 66.41 67.05 1kpq h THR 30 Cb 0.62 0.09 0.00 0.00 -1.74 0.00 0.00 68.15 67.12 1kpq h THR 30 CO 0.12 0.03 -0.03 0.25 0.37 0.00 0.00 175.52 176.26 1kpq h LEU 31 N 0.15 -0.06 -7.69 2.58 5.85 0.25 -3.42 115.31 112.97 1kpq h LEU 31 Ca 0.55 -0.43 -0.60 0.00 0.84 0.00 0.00 57.88 58.25 1kpq h LEU 31 Cb 1.13 0.02 -0.38 0.00 0.37 0.00 0.00 40.66 41.80 1kpq h LEU 31 CO -0.71 0.41 -0.80 -0.31 -0.34 0.00 0.00 178.44 176.69 1kpq s TYR 32 N -4.24 2.24 -0.80 1.25 2.02 0.12 -5.01 117.35 112.94 1kpq s TYR 32 Ca -0.15 -1.54 -0.07 0.00 -0.37 0.00 0.00 57.07 54.94 1kpq s TYR 32 Cb 0.02 -1.54 -0.12 0.00 -0.40 0.00 0.00 41.96 39.91 1kpq s TYR 32 CO 0.64 -0.73 3.15 1.63 -1.57 0.00 0.00 175.55 178.67 1kpq n LYS 33 N 4.72 2.96 0.02 -0.62 4.76 -0.90 -3.66 118.16 125.45 1kpq n LYS 33 Ca -0.13 -1.87 0.00 0.00 -2.87 0.00 0.00 58.31 53.44 1kpq n LYS 33 Cb 0.46 -2.38 0.00 0.00 -1.84 0.00 0.00 35.03 31.27 1kpq n LYS 33 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 1kpq n ASP 34 N 2.62 0.09 -4.63 4.39 8.00 -1.26 -5.02 116.55 120.73 1kpq n ASP 34 Ca 0.59 0.07 -0.43 0.00 0.71 0.00 0.00 54.79 55.73 1kpq n ASP 34 Cb 0.55 0.01 -0.03 0.00 -0.02 0.00 0.00 41.12 41.64 1kpq n ASP 34 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 1kpq s LEU 35 N -5.79 3.97 -0.07 0.64 2.01 -1.24 -4.41 118.68 113.79 1kpq s LEU 35 Ca 0.00 1.98 -0.04 0.00 0.01 0.00 0.00 54.13 56.08 1kpq s LEU 35 Cb 0.00 -3.53 -0.04 0.00 0.01 0.00 0.00 46.19 42.63 1kpq s LEU 35 CO 0.00 -1.33 0.12 -0.54 1.01 0.00 0.00 176.35 175.61 1kpq s LYS 36 N 4.92 3.31 0.22 1.70 1.02 -0.22 -4.65 119.74 126.04 1kpq s LYS 36 Ca 0.82 -0.28 -0.30 0.00 0.02 0.00 0.00 55.97 56.23 1kpq s LYS 36 Cb -0.32 -3.06 -0.08 0.00 -0.52 0.00 0.00 37.83 33.85 1kpq s LYS 36 CO 0.33 0.72 1.12 -1.25 -0.92 0.00 0.00 175.35 175.36 1kpq s PRO 37 N -1.35 4.59 0.18 -1.68 0.04 -1.26 -2.16 135.00 133.36 1kpq s PRO 37 Ca 0.19 1.78 0.02 0.00 0.04 0.00 0.00 61.00 63.03 1kpq s PRO 37 Cb -0.12 -3.24 -0.05 0.00 0.04 0.00 0.00 34.50 31.14 1kpq s PRO 37 CO 0.09 0.09 0.01 0.08 0.04 0.00 0.00 177.00 177.31 1kpq s VAL 38 N -0.53 0.66 -0.05 -0.36 1.01 0.02 -4.79 120.40 116.36 1kpq s VAL 38 Ca 0.48 -1.98 -0.01 0.00 0.00 0.00 0.00 61.98 60.47 1kpq s VAL 38 Cb -0.31 -2.15 0.03 0.00 0.00 0.00 0.00 36.38 33.95 1kpq s VAL 38 CO 0.38 -0.45 0.03 -0.22 0.00 0.00 0.00 175.10 174.84 1kpq s LEU 39 N -3.18 0.47 -0.03 3.92 1.98 -1.26 -1.90 118.68 118.69 1kpq s LEU 39 Ca 0.25 0.01 0.00 0.00 -2.89 0.00 0.00 54.13 51.50 1kpq s LEU 39 Cb 0.06 -0.25 0.02 0.00 0.66 0.00 0.00 46.19 46.68 1kpq s LEU 39 CO 0.04 -0.21 -0.00 -0.62 -1.89 0.00 0.00 176.35 173.68 1kpq s ASP 40 N 1.90 0.38 0.21 3.68 2.15 -0.10 -4.97 116.67 119.92 1kpq s ASP 40 Ca 0.02 -0.03 0.05 0.00 0.43 0.00 0.00 52.55 53.03 1kpq s ASP 40 Cb -0.12 -0.19 -0.03 0.00 -0.30 0.00 0.00 42.92 42.27 1kpq s ASP 40 CO -0.04 -0.09 0.28 -0.55 -0.17 0.00 0.00 175.17 174.61 1kpq s SER 41 N 0.89 6.08 -0.10 -0.34 0.15 -1.26 -1.89 113.70 117.24 1kpq s SER 41 Ca -0.09 0.02 -0.20 0.00 0.70 0.00 0.00 55.95 56.38 1kpq s SER 41 Cb -0.12 -1.74 0.05 0.00 -1.71 0.00 0.00 66.02 62.49 1kpq s SER 41 CO -0.02 -0.01 0.48 -0.47 1.20 0.00 0.00 173.24 174.42 1kpq s TYR 42 N -1.91 -0.46 0.52 3.44 5.04 -0.87 -4.97 117.35 118.14 1kpq s TYR 42 Ca 0.34 0.94 -0.09 0.00 -2.44 0.00 0.00 57.07 55.82 1kpq s TYR 42 Cb -0.09 0.21 0.14 0.00 0.35 0.00 0.00 41.96 42.56 1kpq s TYR 42 CO 0.27 -0.39 0.32 1.33 -1.34 0.00 0.00 175.55 175.75 1kpq n VAL 43 N 1.84 0.00 -3.69 3.14 0.24 -1.26 -1.66 118.33 116.94 1kpq n VAL 43 Ca -0.17 -0.02 -0.11 0.00 -2.04 0.00 0.00 64.34 61.99 1kpq n VAL 43 Cb 0.56 -0.44 -0.09 0.00 -1.47 0.00 0.00 33.84 32.40 1kpq n VAL 43 CO 0.00 0.00 0.00 -0.36 -2.14 0.00 0.00 176.83 174.33 1kpq s PHE 44 N -1.43 -0.67 0.00 6.34 0.40 0.49 -4.60 117.98 118.51 1kpq s PHE 44 Ca 0.24 1.49 0.00 0.00 -0.60 0.00 0.00 56.93 58.06 1kpq s PHE 44 Cb -0.04 0.30 0.00 0.00 0.51 0.00 0.00 43.02 43.79 1kpq s PHE 44 CO 0.20 -0.34 0.00 0.09 0.70 0.00 0.00 175.22 175.87 1kpq n ASN 45 N 3.59 0.00 -1.99 1.36 3.02 -1.26 -1.61 115.26 118.37 1kpq n ASN 45 Ca -0.18 0.00 -0.01 0.00 -0.03 0.00 0.00 54.58 54.36 1kpq n ASN 45 Cb 0.56 0.00 0.03 0.00 -0.61 0.00 0.00 39.78 39.76 1kpq n ASN 45 CO 0.00 0.00 0.00 -0.67 -2.62 0.00 0.00 177.26 173.97 1kpq n ASP 46 N 1.74 -0.57 0.00 6.41 2.03 -1.26 -5.01 116.55 119.89 1kpq n ASP 46 Ca 0.00 -1.41 0.00 0.00 0.52 0.00 0.00 54.79 53.90 1kpq n ASP 46 Cb 0.00 0.36 0.00 0.00 -0.72 0.00 0.00 41.12 40.76 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 -0.44 -1.01 3.14 0.27 0.00 -0.64 -5.15 105.19 101.36 1kpq n GLY 47 Ca -0.09 0.44 -0.36 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 -2.78 -3.63 1.61 7.64 -0.85 -4.42 113.62 111.19 1kpq n SER 48 Ca 0.00 -0.05 -0.10 0.00 1.01 0.00 0.00 58.87 59.73 1kpq n SER 48 Cb 0.00 -0.73 -0.07 0.00 -1.01 0.00 0.00 64.21 62.40 1kpq n SER 48 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1kpq s SER 49 N -1.41 -0.46 0.29 6.43 0.15 -1.26 0.19 113.70 117.62 1kpq s SER 49 Ca 0.46 0.84 0.03 0.00 0.70 0.00 0.00 55.95 57.98 1kpq s SER 49 Cb -0.01 0.84 -0.04 0.00 -1.71 0.00 0.00 66.02 65.10 1kpq s SER 49 CO 0.67 -0.19 0.16 -0.60 1.20 0.00 0.00 173.24 174.48 1kpq s ARG 50 N 0.03 1.55 -0.19 5.44 3.52 -0.67 -4.94 118.95 123.70 1kpq s ARG 50 Ca 0.02 -1.88 -0.03 0.00 -0.13 0.00 0.00 55.73 53.71 1kpq s ARG 50 Cb -0.04 -0.03 -0.01 0.00 -1.56 0.00 0.00 34.95 33.31 1kpq s ARG 50 CO -0.04 -0.45 -0.07 -1.21 -0.81 0.00 0.00 175.30 172.71 1kpq s GLU 51 N -3.83 3.38 -0.03 5.12 2.02 -1.26 -2.06 118.70 122.04 1kpq s GLU 51 Ca 0.37 -0.64 0.04 0.00 0.02 0.00 0.00 54.97 54.75 1kpq s GLU 51 Cb 0.05 -2.89 -0.00 0.00 0.10 0.00 0.00 34.13 31.39 1kpq s GLU 51 CO 0.18 -0.07 -0.14 -0.51 0.02 0.00 0.00 175.26 174.74 1kpq s LEU 52 N 1.12 1.88 -0.01 1.80 2.01 -0.79 -4.87 118.68 119.81 1kpq s LEU 52 Ca 0.01 -0.29 -0.09 0.00 0.01 0.00 0.00 54.13 53.77 1kpq s LEU 52 Cb -0.15 -0.81 -0.05 0.00 0.01 0.00 0.00 46.19 45.19 1kpq s LEU 52 CO -0.01 0.13 0.30 0.00 1.01 0.00 0.00 176.35 177.77 1kpq s MET 53 N 0.06 3.66 0.15 1.70 0.23 -1.26 -0.92 119.30 122.92 1kpq s MET 53 Ca -0.03 0.07 0.09 0.00 -1.03 0.00 0.00 55.69 54.79 1kpq s MET 53 Cb -0.10 -3.12 -0.04 0.00 -1.53 0.00 0.00 34.83 30.04 1kpq s MET 53 CO 0.01 0.67 -0.20 0.54 -2.03 0.00 0.00 175.02 174.02 1kpq s ASN 54 N -1.42 2.73 -0.35 -1.18 4.22 -0.80 -1.53 114.94 116.61 1kpq s ASN 54 Ca 0.25 -0.80 -0.06 0.00 -2.14 0.00 0.00 52.86 50.11 1kpq s ASN 54 Cb -0.14 -0.16 0.06 0.00 1.28 0.00 0.00 41.25 42.28 1kpq s ASN 54 CO 0.13 0.02 0.13 -0.76 -2.04 0.00 0.00 177.10 174.58 1kpq s LEU 55 N -2.39 4.50 -0.14 3.54 1.43 -0.70 -0.80 118.68 124.12 1kpq s LEU 55 Ca 0.13 -1.32 -0.01 0.00 -1.03 0.00 0.00 54.13 51.89 1kpq s LEU 55 Cb -0.07 -1.86 -0.02 0.00 0.03 0.00 0.00 46.19 44.27 1kpq s LEU 55 CO 0.06 -0.38 -0.09 -0.89 0.23 0.00 0.00 176.35 175.28 1kpq s THR 56 N 1.35 3.36 0.07 5.49 2.01 -0.92 -1.02 115.64 125.99 1kpq s THR 56 Ca -0.00 -0.55 -0.05 0.00 0.31 0.00 0.00 61.69 61.40 1kpq s THR 56 Cb -0.20 -2.44 0.02 0.00 0.01 0.00 0.00 72.50 69.89 1kpq s THR 56 CO 0.01 0.51 0.26 0.61 -0.69 0.00 0.00 174.62 175.33 1kpq n GLY 57 N 3.55 1.29 2.92 4.40 0.00 -0.97 -1.06 105.19 115.32 1kpq n GLY 57 Ca -0.18 -1.01 -0.16 0.00 0.00 0.00 0.00 46.02 44.67 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 -2.53 0.33 -0.05 2.61 -4.23 -1.26 -1.15 115.64 109.35 1kpq s THR 58 Ca 0.06 -0.15 0.04 0.00 -1.18 0.00 0.00 61.69 60.46 1kpq s THR 58 Cb -0.01 -0.31 -0.02 0.00 1.34 0.00 0.00 72.50 73.50 1kpq s THR 58 CO 0.02 0.11 -0.18 -0.63 -0.54 0.00 0.00 174.62 173.40 1kpq s ILE 59 N 0.11 2.74 -0.26 2.99 -1.09 -0.86 -4.77 121.20 120.06 1kpq s ILE 59 Ca -0.01 -0.84 -0.29 0.00 -2.23 0.00 0.00 60.65 57.29 1kpq s ILE 59 Cb -0.04 -2.05 -0.00 0.00 -1.58 0.00 0.00 42.46 38.78 1kpq s ILE 59 CO -0.00 0.58 1.31 -2.16 -1.23 0.00 0.00 174.94 173.44 1kpq s PRO 60 N -0.52 3.98 -0.46 2.79 0.04 -1.26 -2.36 135.00 137.21 1kpq s PRO 60 Ca 0.07 1.37 0.00 0.00 0.04 0.00 0.00 61.00 62.48 1kpq s PRO 60 Cb -0.11 -3.86 0.12 0.00 0.04 0.00 0.00 34.50 30.69 1kpq s PRO 60 CO 0.01 -1.03 0.23 0.08 0.04 0.00 0.00 177.00 176.32 1kpq s VAL 61 N 4.22 2.96 0.43 -0.36 1.01 0.10 -4.92 120.40 123.85 1kpq s VAL 61 Ca 0.57 -2.60 -0.23 0.00 0.00 0.00 0.00 61.98 59.72 1kpq s VAL 61 Cb -0.18 -3.04 -0.09 0.00 0.00 0.00 0.00 36.38 33.07 1kpq s VAL 61 CO 0.21 -0.73 1.05 -2.16 0.00 0.00 0.00 175.10 173.48 1kpq s PRO 62 N 0.51 4.02 -0.20 2.72 0.04 -1.26 -1.44 135.00 139.39 1kpq s PRO 62 Ca 0.13 1.48 -0.10 0.00 0.04 0.00 0.00 61.00 62.55 1kpq s PRO 62 Cb -0.22 -2.39 0.07 0.00 0.04 0.00 0.00 34.50 32.00 1kpq s PRO 62 CO -0.04 -0.26 0.46 -0.47 0.04 0.00 0.00 177.00 176.73 1kpq s TYR 63 N -1.75 -0.75 -2.12 0.56 5.04 -0.83 -4.76 117.35 112.75 1kpq s TYR 63 Ca 0.61 1.51 0.00 0.00 -2.44 0.00 0.00 57.07 56.75 1kpq s TYR 63 Cb -0.21 0.35 0.00 0.00 0.35 0.00 0.00 41.96 42.45 1kpq s TYR 63 CO 0.26 -0.42 0.00 0.54 -1.34 0.00 0.00 175.55 174.59 1kpq n ARG 64 N 4.60 -1.39 -0.41 4.97 3.00 -1.26 -0.01 116.66 126.15 1kpq n ARG 64 Ca -0.19 1.20 0.00 0.00 -0.01 0.00 0.00 57.85 58.86 1kpq n ARG 64 Cb 0.54 -5.55 0.00 0.00 0.00 0.00 0.00 32.46 27.45 1kpq n ARG 64 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1kpq n GLY 65 N -0.50 0.79 2.97 -0.13 0.00 -1.26 -5.07 105.19 101.99 1kpq n GLY 65 Ca -0.20 -0.05 -0.16 0.00 0.00 0.00 0.00 46.02 45.61 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 0.09 1.74 -3.86 1.61 5.03 0.98 -5.11 115.26 115.74 1kpq n ASN 66 Ca 0.00 -2.22 -0.23 0.00 0.87 0.00 0.00 54.58 53.00 1kpq n ASN 66 Cb 0.00 -0.27 -0.17 0.00 -1.02 0.00 0.00 39.78 38.32 1kpq n ASN 66 CO 0.00 0.00 0.00 -0.89 -1.83 0.00 0.00 177.26 174.54 1kpq s THR 67 N -1.81 0.62 0.23 3.41 2.01 -1.26 -1.96 115.64 116.88 1kpq s THR 67 Ca 0.42 -0.10 0.11 0.00 0.31 0.00 0.00 61.69 62.44 1kpq s THR 67 Cb -0.03 -0.68 -0.05 0.00 0.01 0.00 0.00 72.50 71.75 1kpq s THR 67 CO 0.27 0.27 -0.18 -0.47 -0.69 0.00 0.00 174.62 173.83 1kpq s TYR 68 N 1.40 2.39 -0.45 4.92 6.14 -0.52 -4.95 117.35 126.28 1kpq s TYR 68 Ca -0.03 -0.31 0.04 0.00 0.64 0.00 0.00 57.07 57.41 1kpq s TYR 68 Cb -0.13 -1.11 0.12 0.00 0.42 0.00 0.00 41.96 41.25 1kpq s TYR 68 CO -0.03 0.60 0.18 -0.80 0.64 0.00 0.00 175.55 176.14 1kpq s ASN 69 N -3.11 4.45 -0.40 4.32 -0.87 -1.26 -0.72 114.94 117.35 1kpq s ASN 69 Ca 0.26 -2.68 -0.14 0.00 -1.57 0.00 0.00 52.86 48.73 1kpq s ASN 69 Cb -0.07 -1.60 0.02 0.00 -0.02 0.00 0.00 41.25 39.58 1kpq s ASN 69 CO 0.14 -0.29 0.28 -0.63 -2.57 0.00 0.00 177.10 174.03 1kpq s ILE 70 N 0.18 5.17 0.75 0.60 1.01 -0.99 -4.91 121.20 123.01 1kpq s ILE 70 Ca 0.15 -0.63 -0.11 0.00 0.00 0.00 0.00 60.65 60.06 1kpq s ILE 70 Cb -0.23 -3.85 0.04 0.00 0.01 0.00 0.00 42.46 38.43 1kpq s ILE 70 CO -0.03 -0.26 1.08 -2.16 0.00 0.00 0.00 174.94 173.57 1kpq s PRO 71 N 1.67 2.46 -0.17 2.79 0.04 -1.26 -2.02 135.00 138.51 1kpq s PRO 71 Ca 0.05 0.78 -0.15 0.00 0.04 0.00 0.00 61.00 61.71 1kpq s PRO 71 Cb -0.19 -1.95 0.05 0.00 0.04 0.00 0.00 34.50 32.45 1kpq s PRO 71 CO 0.10 -1.39 0.46 0.96 0.04 0.00 0.00 177.00 177.16 1kpq s ILE 72 N -3.11 -0.00 0.04 0.56 -0.00 -0.30 -4.20 121.20 114.19 1kpq s ILE 72 Ca 0.60 0.01 0.08 0.00 -0.00 0.00 0.00 60.65 61.34 1kpq s ILE 72 Cb -0.14 -0.64 -0.03 0.00 -0.00 0.00 0.00 42.46 41.65 1kpq s ILE 72 CO 0.55 0.00 -0.23 0.00 -0.00 0.00 0.00 174.94 175.26 1kpq s LEU 74 N -1.30 2.47 0.01 0.00 0.20 -0.18 -2.13 118.68 117.74 1kpq s LEU 74 Ca 0.13 -0.90 0.06 0.00 0.69 0.00 0.00 54.13 54.11 1kpq s LEU 74 Cb -0.10 -0.65 -0.02 0.00 -0.43 0.00 0.00 46.19 44.99 1kpq s LEU 74 CO 0.03 -0.14 -0.19 0.26 -0.29 0.00 0.00 176.35 176.02 1kpq s TRP 75 N -2.46 1.73 0.39 5.38 0.52 -0.38 -1.72 118.94 122.41 1kpq s TRP 75 Ca 0.15 -0.34 0.08 0.00 0.02 0.00 0.00 56.10 56.01 1kpq s TRP 75 Cb -0.03 -1.08 -0.08 0.00 -1.15 0.00 0.00 33.47 31.13 1kpq s TRP 75 CO 0.05 0.01 -0.02 -0.51 0.02 0.00 0.00 176.95 176.50 1kpq s LEU 76 N -0.73 2.84 0.19 2.99 2.01 -0.58 -1.92 118.68 123.48 1kpq s LEU 76 Ca 0.07 -1.32 -0.06 0.00 0.01 0.00 0.00 54.13 52.83 1kpq s LEU 76 Cb -0.08 -0.93 -0.02 0.00 0.01 0.00 0.00 46.19 45.17 1kpq s LEU 76 CO 0.00 -0.38 0.23 -1.48 1.01 0.00 0.00 176.35 175.73 1kpq s LEU 77 N -3.68 1.01 0.07 1.79 -0.00 -1.26 -4.51 118.68 112.10 1kpq s LEU 77 Ca 0.34 -1.14 -0.08 0.00 -0.00 0.00 0.00 54.13 53.26 1kpq s LEU 77 Cb 0.08 0.87 -0.29 0.00 -0.00 0.00 0.00 46.19 46.85 1kpq s LEU 77 CO 0.18 -0.90 1.11 0.44 -0.00 0.00 0.00 176.35 177.18 1kpq h ASP 78 N 2.56 0.58 0.00 1.48 5.19 -1.92 -3.45 116.42 120.85 1kpq h ASP 78 Ca -0.33 -0.60 0.00 0.00 -0.62 0.00 0.00 57.03 55.48 1kpq h ASP 78 Cb 1.24 -0.19 0.00 0.00 0.18 0.00 0.00 39.33 40.56 1kpq h ASP 78 CO 0.49 1.46 0.00 1.07 -3.12 0.00 0.00 179.24 179.14 1kpq n THR 79 N -3.62 0.00 -4.49 0.35 5.66 -1.26 -2.72 114.28 108.20 1kpq n THR 79 Ca -0.11 0.00 -0.24 0.00 -3.05 0.00 0.00 64.05 60.65 1kpq n THR 79 Cb 1.03 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.71 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 -0.92 2.20 -0.06 1.09 1.51 -1.26 -2.70 117.35 117.21 1kpq s TYR 80 Ca 0.00 -0.61 -0.25 0.00 -1.01 0.00 0.00 57.07 55.19 1kpq s TYR 80 Cb 0.00 -1.28 -0.23 0.00 -0.11 0.00 0.00 41.96 40.34 1kpq s TYR 80 CO 0.00 0.42 1.05 -1.00 -1.11 0.00 0.00 175.55 174.91 1kpq h PRO 81 N 2.12 0.11 -5.96 -1.71 0.13 -2.00 -3.47 132.00 121.22 1kpq h PRO 81 Ca -0.41 -0.10 -0.61 0.00 -0.87 0.00 0.00 66.00 64.00 1kpq h PRO 81 Cb 1.24 0.03 -0.12 0.00 0.13 0.00 0.00 31.00 32.28 1kpq h PRO 81 CO 0.70 0.83 0.51 0.71 -0.23 0.00 0.00 178.00 180.52 1kpq s TYR 82 N -3.26 2.90 0.25 1.56 1.51 -1.26 -4.92 117.35 114.13 1kpq s TYR 82 Ca -0.16 0.20 -0.12 0.00 -1.01 0.00 0.00 57.07 55.98 1kpq s TYR 82 Cb 0.00 -3.92 0.35 0.00 -0.11 0.00 0.00 41.96 38.29 1kpq s TYR 82 CO 0.72 -1.14 1.58 -0.97 -1.11 0.00 0.00 175.55 174.62 1kpq h ASN 83 N 9.12 -0.96 -4.04 2.29 -1.24 -1.85 -3.39 115.58 115.51 1kpq h ASN 83 Ca -0.25 0.27 -0.47 0.00 0.71 0.00 0.00 56.30 56.56 1kpq h ASN 83 Cb 1.08 0.59 0.02 0.00 0.73 0.00 0.00 38.32 40.74 1kpq h ASN 83 CO 1.03 -0.30 0.39 -2.16 -1.29 0.00 0.00 177.43 175.11 1kpq s PRO 84 N -6.18 3.91 0.84 6.67 0.04 -1.26 -4.77 135.00 134.24 1kpq s PRO 84 Ca -0.15 1.41 -0.12 0.00 0.04 0.00 0.00 61.00 62.18 1kpq s PRO 84 Cb 0.23 -2.22 0.09 0.00 0.04 0.00 0.00 34.50 32.64 1kpq s PRO 84 CO 0.75 -0.35 1.11 -1.25 0.04 0.00 0.00 177.00 177.31 1kpq s PRO 85 N -3.02 1.75 -0.07 0.56 0.04 -1.26 -4.91 135.00 128.09 1kpq s PRO 85 Ca 0.65 0.52 -0.03 0.00 0.04 0.00 0.00 61.00 62.17 1kpq s PRO 85 Cb -0.18 -1.89 -0.04 0.00 0.04 0.00 0.00 34.50 32.43 1kpq s PRO 85 CO 0.22 -1.82 0.07 0.42 0.04 0.00 0.00 177.00 175.93 1kpq s ILE 86 N -3.20 4.79 -0.07 0.56 1.09 -0.81 -4.95 121.20 118.61 1kpq s ILE 86 Ca 0.62 -0.17 0.03 0.00 -1.10 0.00 0.00 60.65 60.02 1kpq s ILE 86 Cb -0.15 -3.09 -0.02 0.00 -1.06 0.00 0.00 42.46 38.14 1kpq s ILE 86 CO 0.54 0.53 -0.14 0.00 -0.10 0.00 0.00 174.94 175.77 1kpq s PHE 88 N -0.48 -0.63 0.20 0.00 -0.71 -0.91 -2.55 117.98 112.89 1kpq s PHE 88 Ca 0.06 1.37 -0.25 0.00 -1.04 0.00 0.00 56.93 57.07 1kpq s PHE 88 Cb -0.12 0.35 -0.08 0.00 -1.21 0.00 0.00 43.02 41.96 1kpq s PHE 88 CO 0.02 -0.41 0.80 0.54 -1.34 0.00 0.00 175.22 174.83 1kpq s VAL 89 N -0.30 4.34 -0.28 -2.49 0.11 0.35 -1.31 120.40 120.81 1kpq s VAL 89 Ca -0.03 1.71 -0.10 0.00 -2.93 0.00 0.00 61.98 60.63 1kpq s VAL 89 Cb -0.03 -4.11 -0.03 0.00 -1.53 0.00 0.00 36.38 30.68 1kpq s VAL 89 CO 0.02 0.45 0.15 -0.54 -3.33 0.00 0.00 175.10 171.84 1kpq s LYS 90 N -1.34 3.64 0.58 1.54 -0.14 -1.26 -4.54 119.74 118.22 1kpq s LYS 90 Ca 0.39 -0.51 -0.16 0.00 -1.36 0.00 0.00 55.97 54.32 1kpq s LYS 90 Cb -0.22 -3.54 -0.04 0.00 -1.68 0.00 0.00 37.83 32.35 1kpq s LYS 90 CO 0.26 -0.27 1.05 -1.25 -0.76 0.00 0.00 175.35 174.38 1kpq s PRO 91 N 1.67 3.40 0.00 -1.68 0.04 -1.26 -4.77 135.00 132.40 1kpq s PRO 91 Ca 0.06 1.20 0.00 0.00 0.04 0.00 0.00 61.00 62.30 1kpq s PRO 91 Cb -0.16 -2.05 0.00 0.00 0.04 0.00 0.00 34.50 32.33 1kpq s PRO 91 CO 0.07 -0.74 0.00 0.25 0.04 0.00 0.00 177.00 176.62 1kpq n THR 92 N -1.92 0.00 -0.11 1.26 -2.24 -1.26 -5.06 114.28 104.95 1kpq n THR 92 Ca 0.09 0.00 -0.15 0.00 -2.27 0.00 0.00 64.05 61.72 1kpq n THR 92 Cb 0.53 -0.94 -0.11 0.00 -2.10 0.00 0.00 70.33 67.71 1kpq n THR 92 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1kpq n SER 93 N -1.43 1.94 -0.06 3.42 7.64 -1.26 -4.62 113.62 119.24 1kpq n SER 93 Ca 0.00 -0.11 -0.13 0.00 1.01 0.00 0.00 58.87 59.65 1kpq n SER 93 Cb 0.00 -0.16 -0.12 0.00 -1.01 0.00 0.00 64.21 62.92 1kpq n SER 93 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 1kpq h SER 94 N 0.00 -0.00 -3.01 6.43 0.87 -2.03 -3.47 113.55 112.34 1kpq h SER 94 Ca -0.51 -0.89 -0.27 0.00 -1.23 0.00 0.00 61.79 58.89 1kpq h SER 94 Cb 1.85 0.00 0.12 0.00 -0.44 0.00 0.00 62.40 63.93 1kpq h SER 94 CO -0.06 0.93 0.20 0.80 -0.53 0.00 0.00 176.83 178.17 1kpq n MET 95 N -4.64 -1.35 -4.32 2.24 0.00 -1.26 -5.06 117.12 102.72 1kpq n MET 95 Ca -0.09 -1.25 -0.19 0.00 0.00 0.00 0.00 57.70 56.18 1kpq n MET 95 Cb 0.43 -0.93 -0.09 0.00 0.00 0.00 0.00 33.22 32.63 1kpq n MET 95 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 175.97 176.96 1kpq s THR 96 N -2.66 0.24 -0.29 1.12 2.01 -0.89 -4.57 115.64 110.61 1kpq s THR 96 Ca 0.47 -2.00 0.01 0.00 0.31 0.00 0.00 61.69 60.49 1kpq s THR 96 Cb -0.02 -2.50 0.08 0.00 0.01 0.00 0.00 72.50 70.07 1kpq s THR 96 CO 0.34 0.00 0.02 -0.51 -0.69 0.00 0.00 174.62 173.78 1kpq s ILE 97 N -3.61 1.61 -0.46 1.82 2.07 -0.97 -3.77 121.20 117.90 1kpq s ILE 97 Ca 0.36 -1.65 -0.00 0.00 -1.41 0.00 0.00 60.65 57.95 1kpq s ILE 97 Cb 0.05 -2.07 0.38 0.00 0.13 0.00 0.00 42.46 40.95 1kpq s ILE 97 CO 0.19 -0.42 1.94 1.17 -1.91 0.00 0.00 174.94 175.90 1kpq n LYS 98 N 4.58 2.17 0.00 3.50 4.81 0.13 -4.98 118.16 128.37 1kpq n LYS 98 Ca -0.04 -2.39 0.00 0.00 -0.87 0.00 0.00 58.31 55.01 1kpq n LYS 98 Cb 0.43 -1.94 0.00 0.00 0.02 0.00 0.00 35.03 33.54 1kpq n LYS 98 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 1kpq n THR 99 N -0.42 0.00 -3.91 3.15 -2.24 -1.00 -4.86 114.28 105.00 1kpq n THR 99 Ca 0.46 0.00 -0.02 0.00 -2.27 0.00 0.00 64.05 62.22 1kpq n THR 99 Cb 0.82 0.00 0.02 0.00 -2.10 0.00 0.00 70.33 69.07 1kpq n THR 99 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1kpq s GLY 100 N -0.89 0.10 0.31 3.38 0.00 0.24 -4.23 107.32 106.23 1kpq s GLY 100 Ca 0.00 -0.31 0.08 0.00 0.00 0.00 0.00 44.72 44.49 1kpq s GLY 100 CO 0.00 3.19 1.68 0.50 0.00 0.00 0.00 173.10 178.47 1kpq h LYS 101 N 2.00 0.35 0.00 2.90 1.79 -1.95 -3.05 116.57 118.60 1kpq h LYS 101 Ca -0.27 -0.02 -0.09 0.00 -2.18 0.00 0.00 60.65 58.10 1kpq h LYS 101 Cb 1.21 -0.08 -0.02 0.00 -1.58 0.00 0.00 32.23 31.77 1kpq h LYS 101 CO 0.36 0.23 -1.32 -2.39 -1.08 0.00 0.00 179.45 175.24 1kpq n HIS 102 N -5.06 0.00 -1.55 -1.35 1.44 -1.26 -4.86 115.22 102.57 1kpq n HIS 102 Ca 0.26 0.00 -0.30 0.00 -2.01 0.00 0.00 57.72 55.67 1kpq n HIS 102 Cb 0.80 -0.22 -0.05 0.00 0.12 0.00 0.00 29.99 30.63 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 -2.46 -0.06 -0.89 0.61 0.31 -1.15 -0.59 118.33 114.10 1kpq n VAL 103 Ca -0.09 -0.67 -0.15 0.00 -0.01 0.00 0.00 64.34 63.42 1kpq n VAL 103 Cb 0.63 -2.38 0.12 0.00 -0.91 0.00 0.00 33.84 31.30 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 16.08 -1.28 0.28 4.52 8.00 0.77 0.81 116.55 145.72 1kpq n ASP 104 Ca 0.42 -0.90 0.17 0.00 0.71 0.00 0.00 54.79 55.19 1kpq n ASP 104 Cb 0.47 -0.51 0.79 0.00 -0.02 0.00 0.00 41.12 41.85 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 -2.29 1.04 -0.52 2.24 0.00 -1.91 0.18 119.26 118.01 1kpq h ALA 105 Ca -0.21 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1kpq h ALA 105 Cb 0.63 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1kpq h ALA 105 CO 0.14 0.05 0.00 0.09 0.00 0.00 0.00 179.25 179.53 1kpq n ASN 106 N -3.19 2.87 0.00 0.00 3.02 -1.26 -4.88 115.26 111.81 1kpq n ASN 106 Ca -0.01 -1.99 0.00 0.00 -0.03 0.00 0.00 54.58 52.56 1kpq n ASN 106 Cb 0.26 -0.34 0.00 0.00 -0.61 0.00 0.00 39.78 39.08 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 1.36 0.22 3.79 7.41 0.00 0.05 -4.72 105.19 113.31 1kpq n GLY 107 Ca 0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.13 4.18 -0.65 1.61 2.20 -1.26 0.13 119.74 124.82 1kpq s LYS 108 Ca 0.00 1.35 -0.23 0.00 -0.36 0.00 0.00 55.97 56.73 1kpq s LYS 108 Cb 0.00 -2.41 0.06 0.00 -1.51 0.00 0.00 37.83 33.98 1kpq s LYS 108 CO 0.00 -0.10 0.99 0.42 -0.36 0.00 0.00 175.35 176.30 1kpq s ILE 109 N -1.84 4.27 -0.30 5.43 1.09 -1.06 -0.16 121.20 128.63 1kpq s ILE 109 Ca 0.59 -0.20 -0.00 0.00 -1.10 0.00 0.00 60.65 59.94 1kpq s ILE 109 Cb -0.17 -4.69 0.24 0.00 -1.06 0.00 0.00 42.46 36.78 1kpq s ILE 109 CO 0.22 -1.45 1.89 0.00 -0.10 0.00 0.00 174.94 175.50 1kpq n TYR 110 N 7.85 1.55 -2.00 3.97 9.36 0.24 -4.90 117.16 133.23 1kpq n TYR 110 Ca -0.02 -1.80 -0.37 0.00 3.32 0.00 0.00 57.90 59.03 1kpq n TYR 110 Cb 0.46 -0.88 0.03 0.00 -0.63 0.00 0.00 39.34 38.32 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 -1.79 3.77 0.38 2.98 1.43 -1.26 -4.78 118.68 119.41 1kpq s LEU 111 Ca 0.30 2.47 0.20 0.00 -1.03 0.00 0.00 54.13 56.08 1kpq s LEU 111 Cb 0.24 -4.46 0.57 0.00 0.03 0.00 0.00 46.19 42.57 1kpq s LEU 111 CO 0.01 -1.48 1.68 1.55 0.23 0.00 0.00 176.35 178.33 1kpq h PRO 112 N 1.21 0.00 0.00 1.29 0.13 -1.97 -2.92 132.00 129.74 1kpq h PRO 112 Ca -0.50 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.57 1kpq h PRO 112 Cb 1.29 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.41 1kpq h PRO 112 CO 0.56 0.32 -0.27 -0.92 -0.23 0.00 0.00 178.00 177.46 1kpq h TYR 113 N 0.00 0.00 0.16 1.56 3.20 -1.91 -2.88 116.97 117.10 1kpq h TYR 113 Ca -0.00 0.00 -0.01 0.00 3.14 0.00 0.00 58.73 61.86 1kpq h TYR 113 Cb 0.99 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.26 1kpq h TYR 113 CO 0.00 0.27 -0.08 1.25 -1.64 0.00 0.00 178.16 177.96 1kpq h LEU 114 N 0.00 -0.18 -1.00 2.82 5.85 -1.88 -1.94 115.31 118.98 1kpq h LEU 114 Ca -0.00 -0.14 0.20 0.00 0.84 0.00 0.00 57.88 58.78 1kpq h LEU 114 Cb 1.13 0.05 -0.11 0.00 0.37 0.00 0.00 40.66 42.10 1kpq h LEU 114 CO 0.03 0.35 0.60 -0.74 -0.34 0.00 0.00 178.44 178.34 1kpq h HIS 115 N -1.02 1.04 -0.96 1.25 2.76 -1.63 0.39 115.15 116.99 1kpq h HIS 115 Ca -0.02 0.03 -0.62 0.00 -2.20 0.00 0.00 60.37 57.56 1kpq h HIS 115 Cb 0.31 -0.31 -0.30 0.00 1.55 0.00 0.00 27.41 28.66 1kpq h HIS 115 CO 0.04 0.20 0.66 0.39 -1.30 0.00 0.00 177.93 177.92 1kpq n GLU 116 N -4.80 2.65 -2.70 5.26 1.02 -1.09 -4.94 120.64 116.05 1kpq n GLU 116 Ca 0.24 -3.31 -0.43 0.00 -0.02 0.00 0.00 57.16 53.64 1kpq n GLU 116 Cb 0.60 -2.25 -0.03 0.00 -0.02 0.00 0.00 31.44 29.74 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 -3.69 2.93 -0.63 -0.32 -0.00 0.14 -4.89 118.94 112.47 1kpq s TRP 117 Ca 0.62 0.70 0.05 0.00 -0.00 0.00 0.00 56.10 57.47 1kpq s TRP 117 Cb 0.49 -4.09 0.20 0.00 -0.00 0.00 0.00 33.47 30.08 1kpq s TRP 117 CO 0.02 -1.09 0.57 1.17 -0.00 0.00 0.00 176.95 177.62 1kpq n LYS 118 N 7.36 1.82 -0.98 5.86 4.81 -1.26 -4.97 118.16 130.80 1kpq n LYS 118 Ca 0.10 -4.32 -0.36 0.00 -0.87 0.00 0.00 58.31 52.86 1kpq n LYS 118 Cb 0.48 -2.12 0.05 0.00 0.02 0.00 0.00 35.03 33.46 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 1.60 -4.65 1.50 5.64 1.44 -1.26 -2.52 115.22 116.98 1kpq n HIS 119 Ca 0.25 0.04 0.10 0.00 -2.01 0.00 0.00 57.72 56.09 1kpq n HIS 119 Cb 0.40 -1.45 0.59 0.00 0.12 0.00 0.00 29.99 29.65 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 2.19 0.75 -0.20 -1.40 -0.04 -1.26 -4.85 135.00 130.20 1kpq n PRO 120 Ca -0.01 0.00 -0.05 0.00 -0.04 0.00 0.00 63.50 63.39 1kpq n PRO 120 Cb 0.58 -1.41 -0.05 0.00 -0.04 0.00 0.00 33.50 32.58 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 -0.91 -0.21 -2.63 0.54 1.13 -1.05 -4.44 117.38 109.82 1kpq n GLN 121 Ca 0.15 0.98 -0.21 0.00 -1.94 0.00 0.00 57.00 55.98 1kpq n GLN 121 Cb 0.07 -1.45 0.04 0.00 0.11 0.00 0.00 30.24 29.01 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 -4.49 5.17 0.22 1.08 0.15 -1.26 -5.02 113.70 109.54 1kpq s SER 122 Ca -0.06 -0.05 -0.22 0.00 0.70 0.00 0.00 55.95 56.32 1kpq s SER 122 Cb 0.05 -0.77 0.06 0.00 -1.71 0.00 0.00 66.02 63.66 1kpq s SER 122 CO 0.29 -1.23 0.93 1.51 1.20 0.00 0.00 173.24 175.94 1kpq s ASP 123 N -4.46 -0.08 0.06 5.45 1.47 -1.26 -4.55 116.67 113.29 1kpq s ASP 123 Ca 0.58 -0.67 -0.18 0.00 1.18 0.00 0.00 52.55 53.46 1kpq s ASP 123 Cb -0.10 0.59 -0.13 0.00 -0.34 0.00 0.00 42.92 42.94 1kpq s ASP 123 CO 0.39 -1.13 1.35 -0.07 0.68 0.00 0.00 175.17 176.39 1kpq h LEU 124 N 2.00 0.52 -0.48 2.11 4.07 -1.98 -0.10 115.31 121.46 1kpq h LEU 124 Ca -0.26 -0.50 0.10 0.00 0.08 0.00 0.00 57.88 57.29 1kpq h LEU 124 Cb 1.23 -0.15 -0.10 0.00 1.08 0.00 0.00 40.66 42.72 1kpq h LEU 124 CO 0.32 0.92 -0.24 -0.07 -1.08 0.00 0.00 178.44 178.29 1kpq h LEU 125 N 0.13 -0.82 -0.20 1.67 4.07 -1.96 0.20 115.31 118.41 1kpq h LEU 125 Ca 0.02 0.18 -0.04 0.00 0.08 0.00 0.00 57.88 58.13 1kpq h LEU 125 Cb 0.79 0.43 -0.01 0.00 1.08 0.00 0.00 40.66 42.96 1kpq h LEU 125 CO 0.05 -0.26 -0.02 1.23 -1.08 0.00 0.00 178.44 178.37 1kpq h GLY 126 N -0.13 0.40 -0.11 0.83 0.00 -1.96 0.14 103.07 102.24 1kpq h GLY 126 Ca 0.22 -0.31 0.27 0.00 0.00 0.00 0.00 47.33 47.52 1kpq h GLY 126 CO -0.56 0.28 0.69 1.41 0.00 0.00 0.00 176.54 178.36 1kpq h LEU 127 N 0.11 0.33 0.07 3.11 -0.00 0.22 0.80 115.31 119.94 1kpq h LEU 127 Ca 0.05 0.06 -0.29 0.00 -0.00 0.00 0.00 57.88 57.71 1kpq h LEU 127 Cb 0.44 0.01 -0.02 0.00 -0.00 0.00 0.00 40.66 41.08 1kpq h LEU 127 CO 0.01 0.07 -1.48 0.40 -0.00 0.00 0.00 178.44 177.44 1kpq h ILE 128 N 0.29 1.18 0.72 1.22 5.03 -0.32 -3.30 117.51 122.33 1kpq h ILE 128 Ca 0.56 -2.88 -0.04 0.00 -0.12 0.00 0.00 64.86 62.39 1kpq h ILE 128 Cb 1.63 2.70 0.01 0.00 -3.03 0.00 0.00 36.82 38.12 1kpq h ILE 128 CO -0.21 0.78 -0.35 -0.61 -0.68 0.00 0.00 178.15 177.08 1kpq h GLN 129 N 0.04 -0.93 -0.80 2.37 4.15 0.32 -1.55 115.11 118.72 1kpq h GLN 129 Ca -0.21 0.06 0.16 0.00 0.77 0.00 0.00 58.65 59.43 1kpq h GLN 129 Cb 1.97 0.21 -0.15 0.00 0.21 0.00 0.00 27.48 29.72 1kpq h GLN 129 CO 0.14 -0.61 -0.21 -0.24 -1.93 0.00 0.00 178.83 175.97 1kpq h VAL 130 N -1.03 0.19 0.00 2.39 3.04 -0.33 0.15 116.25 120.66 1kpq h VAL 130 Ca -0.10 0.00 0.03 0.00 -1.01 0.00 0.00 66.70 65.62 1kpq h VAL 130 Cb 0.76 0.19 -0.04 0.00 -2.01 0.00 0.00 31.29 30.18 1kpq h VAL 130 CO 0.16 0.00 -0.25 0.24 -1.01 0.00 0.00 177.57 176.71 1kpq h MET 131 N -0.01 -0.38 -1.42 4.17 2.86 -1.59 0.63 114.93 119.20 1kpq h MET 131 Ca 0.38 0.03 0.41 0.00 -2.06 0.00 0.00 59.70 58.45 1kpq h MET 131 Cb 0.59 0.09 -0.06 0.00 0.06 0.00 0.00 31.60 32.28 1kpq h MET 131 CO -0.83 -0.25 1.04 0.97 1.06 0.00 0.00 176.91 178.91 1kpq h ILE 132 N -0.39 0.26 0.00 -1.22 2.10 0.33 1.67 117.51 120.26 1kpq h ILE 132 Ca 0.06 0.00 0.00 0.00 1.08 0.00 0.00 64.86 66.00 1kpq h ILE 132 Cb 0.47 0.27 0.00 0.00 -1.09 0.00 0.00 36.82 36.47 1kpq h ILE 132 CO -0.22 0.00 -0.29 0.58 -1.08 0.00 0.00 178.15 177.13 1kpq h VAL 133 N 0.00 0.00 -0.64 2.19 2.07 -0.14 -1.53 116.25 118.21 1kpq h VAL 133 Ca 0.67 -0.85 0.13 0.00 0.82 0.00 0.00 66.70 67.47 1kpq h VAL 133 Cb 2.75 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 32.40 1kpq h VAL 133 CO -0.01 0.00 -0.15 0.58 0.02 0.00 0.00 177.57 178.02 1kpq h VAL 134 N -0.85 0.37 -0.12 2.57 2.07 0.16 0.32 116.25 120.77 1kpq h VAL 134 Ca 0.00 -0.00 -0.15 0.00 0.82 0.00 0.00 66.70 67.36 1kpq h VAL 134 Cb 0.29 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.42 1kpq h VAL 134 CO 0.00 0.00 -0.58 -0.26 0.02 0.00 0.00 177.57 176.75 1kpq h PHE 135 N 0.01 0.49 0.00 1.57 -1.00 0.23 0.26 116.94 118.50 1kpq h PHE 135 Ca 0.31 -0.18 0.00 0.00 2.81 0.00 0.00 57.97 60.91 1kpq h PHE 135 Cb 0.47 -0.09 0.00 0.00 3.61 0.00 0.00 35.95 39.94 1kpq h PHE 135 CO -0.51 0.87 0.00 0.41 -1.61 0.00 0.00 178.31 177.48 1kpq n GLY 136 N 0.26 -0.78 0.07 -1.45 0.00 0.80 -2.90 105.19 101.19 1kpq n GLY 136 Ca -0.03 -0.07 -0.05 0.00 0.00 0.00 0.00 46.02 45.88 1kpq n GLY 136 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1kpq n ASP 137 N -1.29 3.33 -3.64 1.61 8.00 0.60 -4.79 116.55 120.37 1kpq n ASP 137 Ca 0.07 -0.03 -0.15 0.00 0.71 0.00 0.00 54.79 55.39 1kpq n ASP 137 Cb 0.12 -0.11 -0.14 0.00 -0.02 0.00 0.00 41.12 40.97 1kpq n ASP 137 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1kpq s GLU 138 N -2.13 0.11 -0.32 -1.24 0.41 0.89 -5.10 118.70 111.31 1kpq s GLU 138 Ca -0.09 0.61 -0.29 0.00 -0.41 0.00 0.00 54.97 54.79 1kpq s GLU 138 Cb 0.02 -0.27 0.00 0.00 -1.78 0.00 0.00 34.13 32.11 1kpq s GLU 138 CO 0.15 -0.34 1.35 -1.25 -0.49 0.00 0.00 175.26 174.68 1kpq s PRO 139 N 2.36 3.82 0.00 0.39 0.04 -1.24 -3.87 135.00 136.49 1kpq s PRO 139 Ca 0.03 1.19 0.22 0.00 0.04 0.00 0.00 61.00 62.47 1kpq s PRO 139 Cb -0.12 -3.93 0.95 0.00 0.04 0.00 0.00 34.50 31.44 1kpq s PRO 139 CO -0.08 -1.24 1.71 -0.35 0.04 0.00 0.00 177.00 177.07 1kpq n PRO 140 N 7.53 0.01 0.01 0.56 -0.04 -1.26 -3.71 135.00 138.10 1kpq n PRO 140 Ca 0.15 0.12 -0.01 0.00 -0.04 0.00 0.00 63.50 63.73 1kpq n PRO 140 Cb 0.47 -1.50 -0.00 0.00 -0.04 0.00 0.00 33.50 32.43 1kpq n PRO 140 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 1kpq h VAL 141 N 0.00 0.00 -3.11 0.52 2.07 -1.78 -0.74 116.25 113.21 1kpq h VAL 141 Ca 0.00 -0.21 0.30 0.00 0.82 0.00 0.00 66.70 67.61 1kpq h VAL 141 Cb 0.37 0.00 -0.15 0.00 -1.52 0.00 0.00 31.29 29.99 1kpq h VAL 141 CO 0.00 0.00 -1.00 0.33 0.02 0.00 0.00 177.57 176.92 1kpq n PHE 142 N -2.69 -3.24 -2.53 1.57 -0.00 -1.24 0.20 117.46 109.52 1kpq n PHE 142 Ca -0.01 1.77 -0.01 0.00 -0.00 0.00 0.00 57.45 59.21 1kpq n PHE 142 Cb 0.02 -2.95 0.01 0.00 -0.00 0.00 0.00 39.48 36.55 1kpq n PHE 142 CO 0.00 0.00 0.00 -1.13 -0.00 0.00 0.00 176.76 175.63 1kpq n SER 143 N -4.20 -0.22 -4.00 -2.13 3.41 -1.26 -2.08 113.62 103.13 1kpq n SER 143 Ca -0.07 -1.15 -0.32 0.00 -0.26 0.00 0.00 58.87 57.07 1kpq n SER 143 Cb 0.60 0.16 -0.11 0.00 -0.26 0.00 0.00 64.21 64.60 1kpq n SER 143 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 1kpq s ARG 144 N 0.01 2.47 0.00 4.33 3.00 -1.26 -4.90 118.95 122.60 1kpq s ARG 144 Ca 0.01 -2.88 0.24 0.00 0.00 0.00 0.00 55.73 53.10 1kpq s ARG 144 Cb 0.04 -3.56 1.44 0.00 0.00 0.00 0.00 34.95 32.87 1kpq s ARG 144 CO -0.01 -1.19 1.81 -0.35 0.00 0.00 0.00 175.30 175.55