#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 0.46 -0.03 0.00 0.24 -1.26 -5.10 118.33 112.63 1kpq n VAL 3 Ca 0.00 -0.55 0.00 0.00 -2.04 0.00 0.00 64.34 61.75 1kpq n VAL 3 Cb 0.00 0.34 0.00 0.00 -1.47 0.00 0.00 33.84 32.71 1kpq n VAL 3 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45 1kpq n SER 4 N -0.35 -0.86 -0.10 -1.34 2.88 -1.26 -3.35 113.62 109.24 1kpq n SER 4 Ca 0.04 0.03 0.26 0.00 -1.33 0.00 0.00 58.87 57.87 1kpq n SER 4 Cb 0.68 0.88 0.71 0.00 -0.75 0.00 0.00 64.21 65.72 1kpq n SER 4 CO 0.00 0.00 0.00 1.05 -1.23 0.00 0.00 175.04 174.86 1kpq h GLU 5 N 0.03 0.00 -0.28 -1.46 9.09 -1.99 0.34 114.58 120.30 1kpq h GLU 5 Ca 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 59.36 59.40 1kpq h GLU 5 Cb 0.01 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.09 1kpq h GLU 5 CO 0.00 0.00 0.12 1.03 0.05 0.00 0.00 179.01 180.21 1kpq h SER 6 N 0.00 0.38 0.01 3.06 0.87 -2.00 -1.55 113.55 114.31 1kpq h SER 6 Ca 0.36 -0.15 -0.00 0.00 -1.23 0.00 0.00 61.79 60.78 1kpq h SER 6 Cb 1.67 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 63.54 1kpq h SER 6 CO -0.00 0.42 -0.00 -0.61 -0.53 0.00 0.00 176.83 176.10 1kpq h GLN 7 N 0.31 -0.01 -1.06 2.24 5.75 -0.41 -2.76 115.11 119.17 1kpq h GLN 7 Ca 0.09 0.00 0.32 0.00 -0.15 0.00 0.00 58.65 58.91 1kpq h GLN 7 Cb 0.15 0.00 -0.13 0.00 1.07 0.00 0.00 27.48 28.57 1kpq h GLN 7 CO -0.01 0.58 0.64 1.25 -2.65 0.00 0.00 178.83 178.63 1kpq h LEU 8 N -0.61 0.49 0.31 -2.39 5.85 -1.05 1.32 115.31 119.22 1kpq h LEU 8 Ca -0.00 0.15 -0.02 0.00 0.84 0.00 0.00 57.88 58.86 1kpq h LEU 8 Cb 0.59 0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.72 1kpq h LEU 8 CO 0.00 -0.06 -0.15 0.11 -0.34 0.00 0.00 178.44 178.00 1kpq h LYS 9 N 0.34 -0.40 -0.20 1.25 1.57 -1.21 0.10 116.57 118.01 1kpq h LYS 9 Ca 0.71 0.03 0.03 0.00 -1.87 0.00 0.00 60.65 59.55 1kpq h LYS 9 Cb 1.71 0.09 -0.01 0.00 0.08 0.00 0.00 32.23 34.10 1kpq h LYS 9 CO -0.50 -0.10 0.14 -0.22 -0.57 0.00 0.00 179.45 178.20 1kpq h LYS 10 N -0.72 0.13 -0.06 3.15 3.11 -0.10 0.71 116.57 122.79 1kpq h LYS 10 Ca -0.04 -0.01 -0.02 0.00 -2.81 0.00 0.00 60.65 57.77 1kpq h LYS 10 Cb 0.49 -0.03 -0.00 0.00 -1.00 0.00 0.00 32.23 31.69 1kpq h LYS 10 CO 0.07 0.09 -0.04 0.52 -2.81 0.00 0.00 179.45 177.27 1kpq h MET 11 N 0.13 0.14 -0.22 1.90 2.86 0.18 -2.83 114.93 117.09 1kpq h MET 11 Ca 0.09 -0.07 0.00 0.00 -2.06 0.00 0.00 59.70 57.66 1kpq h MET 11 Cb 0.19 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.85 1kpq h MET 11 CO -0.01 0.55 0.00 1.33 1.06 0.00 0.00 176.91 179.84 1kpq n VAL 12 N -4.76 0.29 1.26 -2.22 0.24 0.32 -3.61 118.33 109.85 1kpq n VAL 12 Ca -0.07 -0.31 0.12 0.00 -2.04 0.00 0.00 64.34 62.03 1kpq n VAL 12 Cb 0.27 0.17 0.64 0.00 -1.47 0.00 0.00 33.84 33.46 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 0.18 0.00 -0.10 -1.34 2.88 0.24 -2.48 113.62 112.99 1kpq n SER 13 Ca 0.11 -0.30 -0.12 0.00 -1.33 0.00 0.00 58.87 57.23 1kpq n SER 13 Cb 0.23 -0.19 -0.15 0.00 -0.75 0.00 0.00 64.21 63.35 1kpq n SER 13 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1kpq n LYS 14 N -1.19 0.68 -1.59 -1.46 4.81 -1.24 -4.96 118.16 113.21 1kpq n LYS 14 Ca 0.14 0.05 -0.55 0.00 -0.87 0.00 0.00 58.31 57.07 1kpq n LYS 14 Cb 0.15 -1.53 -0.07 0.00 0.02 0.00 0.00 35.03 33.60 1kpq n LYS 14 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 1kpq n TYR 15 N -2.90 1.39 -0.24 5.64 4.02 -1.04 -4.82 117.16 119.22 1kpq n TYR 15 Ca -0.35 0.76 0.02 0.00 -0.01 0.00 0.00 57.90 58.31 1kpq n TYR 15 Cb 1.11 -2.28 0.14 0.00 -0.02 0.00 0.00 39.34 38.29 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 4.57 0.49 0.00 -0.72 1.63 -1.90 -3.27 116.57 117.37 1kpq h LYS 16 Ca -0.48 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 59.29 1kpq h LYS 16 Cb 1.36 -0.11 0.00 0.00 -0.60 0.00 0.00 32.23 32.88 1kpq h LYS 16 CO 0.78 0.33 -0.22 -0.92 -3.45 0.00 0.00 179.45 175.97 1kpq h TYR 17 N 0.51 0.00 0.00 1.91 5.03 -1.87 -3.47 116.97 119.08 1kpq h TYR 17 Ca 0.36 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.67 1kpq h TYR 17 Cb 0.44 0.00 0.00 0.00 1.55 0.00 0.00 36.73 38.72 1kpq h TYR 17 CO -0.14 0.00 0.00 -2.13 -1.32 0.00 0.00 178.16 174.57 1kpq n ARG 18 N -3.57 0.00 -0.30 1.82 0.63 -1.24 -4.12 116.66 109.88 1kpq n ARG 18 Ca -0.03 0.00 0.13 0.00 -0.92 0.00 0.00 57.85 57.02 1kpq n ARG 18 Cb 0.12 0.00 0.28 0.00 0.45 0.00 0.00 32.46 33.31 1kpq n ARG 18 CO 0.00 0.00 0.00 0.22 -2.51 0.00 0.00 177.63 175.34 1kpq h ASP 19 N 0.00 -0.02 0.20 6.15 1.82 -1.90 1.65 116.42 124.32 1kpq h ASP 19 Ca 0.00 0.20 -0.01 0.00 -0.39 0.00 0.00 57.03 56.83 1kpq h ASP 19 Cb 0.00 0.27 0.00 0.00 0.68 0.00 0.00 39.33 40.28 1kpq h ASP 19 CO 0.00 -0.16 -0.09 0.25 -1.61 0.00 0.00 179.24 177.63 1kpq h LEU 20 N 0.20 -0.22 0.05 2.28 6.46 -1.98 0.20 115.31 122.29 1kpq h LEU 20 Ca 0.54 -0.26 0.03 0.00 -0.12 0.00 0.00 57.88 58.07 1kpq h LEU 20 Cb 1.09 0.06 -0.05 0.00 -0.73 0.00 0.00 40.66 41.03 1kpq h LEU 20 CO -0.66 0.17 -0.32 0.74 -0.62 0.00 0.00 178.44 177.76 1kpq h THR 21 N -0.66 0.32 -0.80 1.05 2.02 -1.09 0.50 112.91 114.25 1kpq h THR 21 Ca -0.03 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.20 1kpq h THR 21 Cb 0.47 0.32 -0.05 0.00 -1.74 0.00 0.00 68.15 67.14 1kpq h THR 21 CO 0.04 0.00 0.50 0.58 0.37 0.00 0.00 175.52 177.01 1kpq h VAL 22 N -0.50 1.07 0.25 3.16 2.07 0.22 0.74 116.25 123.27 1kpq h VAL 22 Ca 0.05 -0.32 0.00 0.00 0.82 0.00 0.00 66.70 67.25 1kpq h VAL 22 Cb 0.56 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.37 1kpq h VAL 22 CO -0.23 0.17 -0.23 -0.09 0.02 0.00 0.00 177.57 177.21 1kpq h ARG 23 N 0.94 -0.49 0.00 1.57 1.12 0.53 1.04 114.38 119.08 1kpq h ARG 23 Ca 0.33 0.03 -0.06 0.00 -1.11 0.00 0.00 59.98 59.18 1kpq h ARG 23 Cb 0.09 0.11 -0.01 0.00 -0.01 0.00 0.00 29.97 30.15 1kpq h ARG 23 CO -0.14 -0.33 -0.29 1.49 -3.11 0.00 0.00 179.97 177.59 1kpq h GLU 24 N -0.51 0.00 -0.06 0.20 4.81 0.43 -1.25 114.58 118.21 1kpq h GLU 24 Ca -0.01 0.00 -0.21 0.00 -0.13 0.00 0.00 59.36 59.02 1kpq h GLU 24 Cb 0.47 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.85 1kpq h GLU 24 CO -0.04 0.29 -0.81 1.15 -0.73 0.00 0.00 179.01 178.86 1kpq h THR 25 N 0.00 1.37 -0.38 0.32 2.02 0.13 -0.34 112.91 116.02 1kpq h THR 25 Ca -0.00 -2.22 -0.15 0.00 0.77 0.00 0.00 66.41 64.81 1kpq h THR 25 Cb 0.54 2.20 -0.01 0.00 -1.74 0.00 0.00 68.15 69.14 1kpq h THR 25 CO 0.04 0.67 -0.36 1.62 0.37 0.00 0.00 175.52 177.85 1kpq h VAL 26 N 0.30 1.27 0.49 3.16 3.04 0.16 -2.53 116.25 122.14 1kpq h VAL 26 Ca -0.05 -1.54 -0.02 0.00 -1.01 0.00 0.00 66.70 64.08 1kpq h VAL 26 Cb 1.42 1.36 0.00 0.00 -2.01 0.00 0.00 31.29 32.06 1kpq h VAL 26 CO 0.14 0.51 -0.23 -1.13 -1.01 0.00 0.00 177.57 175.85 1kpq h ASN 27 N 0.75 -0.55 -0.99 3.17 -0.73 -1.21 0.53 115.58 116.54 1kpq h ASN 27 Ca 0.07 -0.06 0.10 0.00 1.87 0.00 0.00 56.30 58.28 1kpq h ASN 27 Cb 0.95 0.14 -0.13 0.00 0.27 0.00 0.00 38.32 39.55 1kpq h ASN 27 CO 0.09 -0.15 -0.54 0.52 -0.37 0.00 0.00 177.43 176.98 1kpq n VAL 28 N -5.23 -0.64 0.29 2.57 0.31 -0.14 0.20 118.33 115.68 1kpq n VAL 28 Ca -0.10 2.38 -0.16 0.00 -0.01 0.00 0.00 64.34 66.46 1kpq n VAL 28 Cb 0.30 -2.98 -0.08 0.00 -0.91 0.00 0.00 33.84 30.16 1kpq n VAL 28 CO 0.00 0.00 0.00 0.16 -1.32 0.00 0.00 176.83 175.67 1kpq h ILE 29 N 0.00 0.44 -0.93 2.52 3.07 -1.49 1.19 117.51 122.30 1kpq h ILE 29 Ca 0.20 -0.23 0.26 0.00 1.55 0.00 0.00 64.86 66.64 1kpq h ILE 29 Cb 0.44 0.53 -0.16 0.00 -0.27 0.00 0.00 36.82 37.36 1kpq h ILE 29 CO -0.94 0.04 0.16 0.74 -1.05 0.00 0.00 178.15 177.09 1kpq h THR 30 N -0.86 0.16 0.08 0.16 2.02 0.21 1.18 112.91 115.86 1kpq h THR 30 Ca -0.07 -0.03 -0.26 0.00 0.77 0.00 0.00 66.41 66.81 1kpq h THR 30 Cb 0.60 0.06 0.01 0.00 -1.74 0.00 0.00 68.15 67.08 1kpq h THR 30 CO 0.12 0.02 -1.14 -0.07 0.37 0.00 0.00 175.52 174.82 1kpq h LEU 31 N 0.09 0.57 -6.66 2.58 -0.00 0.25 -3.40 115.31 108.75 1kpq h LEU 31 Ca 0.59 -0.53 -0.60 0.00 -0.00 0.00 0.00 57.88 57.34 1kpq h LEU 31 Cb 1.24 -0.18 -0.39 0.00 -0.00 0.00 0.00 40.66 41.33 1kpq h LEU 31 CO -0.78 1.37 -0.83 -0.31 -0.00 0.00 0.00 178.44 177.88 1kpq s TYR 32 N -2.95 1.56 0.30 1.13 2.02 0.41 -4.96 117.35 114.85 1kpq s TYR 32 Ca -0.06 -2.33 0.01 0.00 -0.37 0.00 0.00 57.07 54.33 1kpq s TYR 32 Cb 0.07 -1.39 0.55 0.00 -0.40 0.00 0.00 41.96 40.79 1kpq s TYR 32 CO 0.89 -0.78 1.89 0.87 -1.57 0.00 0.00 175.55 176.86 1kpq h LYS 33 N 6.18 0.97 -1.17 -0.62 1.79 0.75 -0.64 116.57 123.83 1kpq h LYS 33 Ca 0.14 -0.06 0.43 0.00 -2.18 0.00 0.00 60.65 58.98 1kpq h LYS 33 Cb 0.91 -0.22 -0.16 0.00 -1.58 0.00 0.00 32.23 31.18 1kpq h LYS 33 CO 0.42 0.64 0.70 -0.44 -1.08 0.00 0.00 179.45 179.70 1kpq h ASP 34 N 1.00 0.28 -3.21 0.86 5.19 -1.91 -3.35 116.42 115.29 1kpq h ASP 34 Ca 0.41 0.20 -0.54 0.00 -0.62 0.00 0.00 57.03 56.49 1kpq h ASP 34 Cb 0.29 0.20 -0.01 0.00 0.18 0.00 0.00 39.33 39.99 1kpq h ASP 34 CO -0.17 -0.32 0.56 -0.76 -3.12 0.00 0.00 179.24 175.42 1kpq s LEU 35 N -10.02 4.35 -0.09 1.55 1.02 -0.24 -4.50 118.68 110.75 1kpq s LEU 35 Ca -0.08 1.90 0.02 0.00 0.02 0.00 0.00 54.13 55.99 1kpq s LEU 35 Cb 0.32 -3.57 -0.02 0.00 0.02 0.00 0.00 46.19 42.94 1kpq s LEU 35 CO 0.80 -0.46 -0.15 -0.54 0.02 0.00 0.00 176.35 176.03 1kpq s LYS 36 N 1.32 2.93 0.25 1.70 3.01 -0.69 -4.71 119.74 123.55 1kpq s LYS 36 Ca 0.57 -0.71 -0.30 0.00 -1.01 0.00 0.00 55.97 54.52 1kpq s LYS 36 Cb -0.27 -2.47 -0.09 0.00 -1.01 0.00 0.00 37.83 33.99 1kpq s LYS 36 CO 0.27 0.40 1.09 -1.25 0.51 0.00 0.00 175.35 176.37 1kpq s PRO 37 N -0.15 4.64 0.13 -1.68 0.04 -1.26 -2.38 135.00 134.33 1kpq s PRO 37 Ca -0.01 1.76 0.05 0.00 0.04 0.00 0.00 61.00 62.84 1kpq s PRO 37 Cb -0.14 -3.22 -0.04 0.00 0.04 0.00 0.00 34.50 31.14 1kpq s PRO 37 CO 0.03 0.19 -0.12 0.08 0.04 0.00 0.00 177.00 177.23 1kpq s VAL 38 N -0.89 1.19 -0.41 -0.36 1.01 0.46 -4.25 120.40 117.15 1kpq s VAL 38 Ca 0.46 -1.84 0.01 0.00 0.00 0.00 0.00 61.98 60.61 1kpq s VAL 38 Cb -0.31 -1.62 0.11 0.00 0.00 0.00 0.00 36.38 34.56 1kpq s VAL 38 CO 0.39 -0.58 0.16 -0.22 0.00 0.00 0.00 175.10 174.84 1kpq s LEU 39 N -2.75 4.90 -0.22 3.92 1.98 -1.26 -0.90 118.68 124.34 1kpq s LEU 39 Ca 0.11 -2.29 -0.08 0.00 -2.89 0.00 0.00 54.13 48.99 1kpq s LEU 39 Cb -0.01 -1.71 -0.04 0.00 0.66 0.00 0.00 46.19 45.09 1kpq s LEU 39 CO 0.01 -0.41 0.08 -0.62 -1.89 0.00 0.00 176.35 173.52 1kpq s ASP 40 N 1.01 5.47 -0.10 3.68 -1.08 -0.34 -4.93 116.67 120.38 1kpq s ASP 40 Ca 0.11 -0.04 -0.02 0.00 -0.52 0.00 0.00 52.55 52.08 1kpq s ASP 40 Cb -0.21 -1.96 -0.03 0.00 -1.46 0.00 0.00 42.92 39.25 1kpq s ASP 40 CO -0.05 0.07 0.01 -0.94 0.52 0.00 0.00 175.17 174.77 1kpq s SER 41 N 1.01 5.26 0.34 -0.34 1.04 -1.26 -2.00 113.70 117.74 1kpq s SER 41 Ca 0.04 0.13 -0.06 0.00 0.48 0.00 0.00 55.95 56.55 1kpq s SER 41 Cb -0.14 -1.53 0.01 0.00 0.10 0.00 0.00 66.02 64.46 1kpq s SER 41 CO 0.03 0.36 0.52 -0.47 0.98 0.00 0.00 173.24 174.66 1kpq s TYR 42 N -0.74 0.83 -0.01 5.02 5.04 -0.78 -5.00 117.35 121.71 1kpq s TYR 42 Ca 0.12 -1.15 0.07 0.00 -2.44 0.00 0.00 57.07 53.67 1kpq s TYR 42 Cb -0.12 0.09 -0.02 0.00 0.35 0.00 0.00 41.96 42.26 1kpq s TYR 42 CO 0.02 -1.18 -0.24 0.14 -1.34 0.00 0.00 175.55 172.95 1kpq s VAL 43 N -3.07 2.29 -0.69 3.14 -7.23 -1.26 -0.11 120.40 113.48 1kpq s VAL 43 Ca 0.27 -1.10 -0.06 0.00 -1.81 0.00 0.00 61.98 59.28 1kpq s VAL 43 Cb -0.01 -1.84 -0.05 0.00 0.56 0.00 0.00 36.38 35.04 1kpq s VAL 43 CO 0.17 0.53 1.84 0.49 -0.31 0.00 0.00 175.10 177.82 1kpq n PHE 44 N 2.24 1.07 0.00 2.82 3.72 0.64 -4.59 117.46 123.36 1kpq n PHE 44 Ca -0.16 -1.60 0.00 0.00 -0.05 0.00 0.00 57.45 55.64 1kpq n PHE 44 Cb 0.51 -1.42 0.00 0.00 -0.94 0.00 0.00 39.48 37.64 1kpq n PHE 44 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 1kpq n ASN 45 N 4.69 0.00 0.00 4.37 2.85 -1.26 -1.75 115.26 124.15 1kpq n ASN 45 Ca 0.35 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.82 1kpq n ASN 45 Cb 0.12 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.14 1kpq n ASN 45 CO 0.00 0.00 0.00 -0.67 -2.11 0.00 0.00 177.26 174.48 1kpq n ASP 46 N 1.89 0.00 0.00 1.20 2.03 -1.26 -4.96 116.55 115.44 1kpq n ASP 46 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1kpq n ASP 46 Cb 0.00 0.01 0.00 0.00 -0.72 0.00 0.00 41.12 40.41 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 0.67 -0.79 3.51 0.27 0.00 -0.72 -4.82 105.19 103.31 1kpq n GLY 47 Ca 0.00 0.15 0.03 0.00 0.00 0.00 0.00 46.02 46.21 1kpq n GLY 47 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1kpq n SER 48 N -1.89 -0.97 -4.87 1.61 2.88 -1.26 -4.96 113.62 104.17 1kpq n SER 48 Ca 0.00 -1.12 -0.33 0.00 -1.33 0.00 0.00 58.87 56.09 1kpq n SER 48 Cb 0.00 1.48 -0.05 0.00 -0.75 0.00 0.00 64.21 64.88 1kpq n SER 48 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1kpq s SER 49 N -3.55 6.65 0.09 -3.46 1.04 -1.26 -0.26 113.70 112.95 1kpq s SER 49 Ca 0.27 0.87 -0.11 0.00 0.48 0.00 0.00 55.95 57.46 1kpq s SER 49 Cb -0.00 -2.20 0.01 0.00 0.10 0.00 0.00 66.02 63.92 1kpq s SER 49 CO -0.02 0.05 0.26 -0.13 0.98 0.00 0.00 173.24 174.38 1kpq s ARG 50 N -2.35 0.88 -0.28 4.02 1.81 0.85 -4.95 118.95 118.92 1kpq s ARG 50 Ca 0.40 -0.81 -0.06 0.00 -1.72 0.00 0.00 55.73 53.54 1kpq s ARG 50 Cb -0.13 0.37 0.01 0.00 -0.45 0.00 0.00 34.95 34.75 1kpq s ARG 50 CO 0.20 -0.30 0.06 -1.21 -0.68 0.00 0.00 175.30 173.38 1kpq s GLU 51 N -3.58 3.13 0.08 3.54 8.01 -1.26 -1.86 118.70 126.76 1kpq s GLU 51 Ca 0.02 -0.82 0.10 0.00 0.01 0.00 0.00 54.97 54.28 1kpq s GLU 51 Cb 0.03 -3.33 -0.03 0.00 -4.31 0.00 0.00 34.13 26.49 1kpq s GLU 51 CO -0.10 -0.41 -0.26 -0.51 0.01 0.00 0.00 175.26 174.00 1kpq s LEU 52 N 1.50 2.27 -0.43 1.80 2.01 -0.85 -4.93 118.68 120.04 1kpq s LEU 52 Ca 0.03 -0.63 -0.18 0.00 0.01 0.00 0.00 54.13 53.35 1kpq s LEU 52 Cb -0.17 -1.29 0.02 0.00 0.01 0.00 0.00 46.19 44.77 1kpq s LEU 52 CO 0.02 0.23 0.49 -0.32 1.01 0.00 0.00 176.35 177.78 1kpq s MET 53 N -1.57 3.14 -0.07 1.70 -2.45 -1.26 -1.20 119.30 117.59 1kpq s MET 53 Ca 0.13 -0.69 -0.11 0.00 -1.25 0.00 0.00 55.69 53.77 1kpq s MET 53 Cb -0.10 -3.97 -0.05 0.00 1.25 0.00 0.00 34.83 31.96 1kpq s MET 53 CO 0.04 -0.91 0.28 0.54 1.05 0.00 0.00 175.02 176.02 1kpq s ASN 54 N 1.91 6.59 -0.14 1.11 4.22 -0.08 -1.31 114.94 127.24 1kpq s ASN 54 Ca 0.15 0.70 -0.05 0.00 -2.14 0.00 0.00 52.86 51.51 1kpq s ASN 54 Cb -0.17 -2.17 -0.04 0.00 1.28 0.00 0.00 41.25 40.16 1kpq s ASN 54 CO 0.15 0.34 0.05 -0.76 -2.04 0.00 0.00 177.10 174.83 1kpq s LEU 55 N -0.88 3.79 -0.05 3.54 1.43 0.28 -0.40 118.68 126.38 1kpq s LEU 55 Ca 0.19 0.14 -0.01 0.00 -1.03 0.00 0.00 54.13 53.43 1kpq s LEU 55 Cb -0.14 -1.92 0.03 0.00 0.03 0.00 0.00 46.19 44.18 1kpq s LEU 55 CO 0.08 0.27 -0.00 -0.89 0.23 0.00 0.00 176.35 176.04 1kpq s THR 56 N -0.20 0.31 0.30 5.49 2.01 -1.00 0.24 115.64 122.77 1kpq s THR 56 Ca 0.07 0.11 -0.19 0.00 0.31 0.00 0.00 61.69 61.99 1kpq s THR 56 Cb -0.12 -0.44 0.06 0.00 0.01 0.00 0.00 72.50 72.01 1kpq s THR 56 CO 0.02 0.22 0.88 -0.83 -0.69 0.00 0.00 174.62 174.21 1kpq s GLY 57 N 1.59 0.22 0.12 4.40 0.00 -1.01 -1.71 107.32 110.93 1kpq s GLY 57 Ca -0.01 -0.54 0.07 0.00 0.00 0.00 0.00 44.72 44.24 1kpq s GLY 57 CO -0.03 0.64 -0.16 -0.51 0.00 0.00 0.00 173.10 173.04 1kpq s THR 58 N -2.42 1.48 0.01 0.90 -4.23 -1.26 -0.67 115.64 109.45 1kpq s THR 58 Ca 0.17 -1.68 0.08 0.00 -1.18 0.00 0.00 61.69 59.08 1kpq s THR 58 Cb -0.04 -1.54 -0.02 0.00 1.34 0.00 0.00 72.50 72.23 1kpq s THR 58 CO 0.09 -0.30 -0.24 -0.63 -0.54 0.00 0.00 174.62 172.99 1kpq s ILE 59 N -1.83 1.92 -0.61 2.99 1.01 -0.83 -4.73 121.20 119.11 1kpq s ILE 59 Ca 0.09 -1.16 -0.27 0.00 0.00 0.00 0.00 60.65 59.31 1kpq s ILE 59 Cb -0.07 -1.62 0.00 0.00 0.01 0.00 0.00 42.46 40.79 1kpq s ILE 59 CO 0.04 0.43 1.55 -2.16 0.00 0.00 0.00 174.94 174.80 1kpq s PRO 60 N -0.86 3.04 -0.30 2.79 0.04 -1.25 -1.74 135.00 136.71 1kpq s PRO 60 Ca 0.10 0.37 0.01 0.00 0.04 0.00 0.00 61.00 61.52 1kpq s PRO 60 Cb -0.09 -4.23 0.07 0.00 0.04 0.00 0.00 34.50 30.28 1kpq s PRO 60 CO 0.00 -2.26 -0.02 0.08 0.04 0.00 0.00 177.00 174.85 1kpq s VAL 61 N 7.05 2.62 0.53 -0.36 1.01 0.40 -4.89 120.40 126.76 1kpq s VAL 61 Ca 0.54 -1.67 -0.18 0.00 0.00 0.00 0.00 61.98 60.67 1kpq s VAL 61 Cb -0.11 -2.60 -0.06 0.00 0.00 0.00 0.00 36.38 33.60 1kpq s VAL 61 CO 0.21 -0.20 1.04 -2.16 0.00 0.00 0.00 175.10 174.00 1kpq s PRO 62 N 1.14 3.61 0.06 2.72 0.04 -1.26 -0.08 135.00 141.23 1kpq s PRO 62 Ca -0.03 1.27 -0.01 0.00 0.04 0.00 0.00 61.00 62.27 1kpq s PRO 62 Cb -0.20 -2.07 -0.00 0.00 0.04 0.00 0.00 34.50 32.27 1kpq s PRO 62 CO -0.04 -0.57 -0.01 0.98 0.04 0.00 0.00 177.00 177.39 1kpq n TYR 63 N -1.44 0.00 -2.98 0.56 4.19 -0.92 -4.82 117.16 111.75 1kpq n TYR 63 Ca 0.09 0.00 -0.15 0.00 3.31 0.00 0.00 57.90 61.15 1kpq n TYR 63 Cb 0.53 -0.02 0.01 0.00 0.49 0.00 0.00 39.34 40.34 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 -3.19 0.88 0.00 2.98 5.12 -1.26 -4.89 116.66 116.29 1kpq n ARG 64 Ca -0.01 -2.64 0.00 0.00 -1.93 0.00 0.00 57.85 53.28 1kpq n ARG 64 Cb 0.02 -1.37 0.00 0.00 -1.16 0.00 0.00 32.46 29.95 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 0.88 1.65 3.85 -0.13 0.00 -1.26 -5.03 105.19 105.14 1kpq n GLY 65 Ca 0.16 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.97 1kpq n GLY 65 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1kpq s ASN 66 N -2.00 5.00 -0.15 1.61 0.01 -1.26 -5.12 114.94 113.04 1kpq s ASN 66 Ca 0.00 -0.75 0.00 0.00 -0.71 0.00 0.00 52.86 51.41 1kpq s ASN 66 Cb 0.00 -0.62 0.03 0.00 0.41 0.00 0.00 41.25 41.06 1kpq s ASN 66 CO 0.00 -0.58 -0.12 -0.89 -1.51 0.00 0.00 177.10 174.00 1kpq s THR 67 N -2.46 1.43 0.39 1.60 2.01 -1.26 -2.17 115.64 115.18 1kpq s THR 67 Ca 0.46 -0.59 0.04 0.00 0.31 0.00 0.00 61.69 61.90 1kpq s THR 67 Cb -0.03 -1.40 -0.01 0.00 0.01 0.00 0.00 72.50 71.08 1kpq s THR 67 CO 0.27 0.39 0.56 -0.47 -0.69 0.00 0.00 174.62 174.68 1kpq s TYR 68 N 1.54 3.17 -0.59 4.92 6.14 0.88 -4.86 117.35 128.55 1kpq s TYR 68 Ca 0.04 -0.00 0.04 0.00 0.64 0.00 0.00 57.07 57.79 1kpq s TYR 68 Cb -0.13 -2.14 0.14 0.00 0.42 0.00 0.00 41.96 40.25 1kpq s TYR 68 CO -0.10 -0.17 0.35 -0.80 0.64 0.00 0.00 175.55 175.47 1kpq s ASN 69 N -4.19 4.53 -0.25 4.32 0.01 -1.25 -0.45 114.94 117.65 1kpq s ASN 69 Ca 0.46 -3.28 -0.29 0.00 -0.71 0.00 0.00 52.86 49.05 1kpq s ASN 69 Cb -0.10 -1.65 -0.02 0.00 0.41 0.00 0.00 41.25 39.89 1kpq s ASN 69 CO 0.34 -0.19 1.64 -0.63 -1.51 0.00 0.00 177.10 176.75 1kpq s ILE 70 N -0.66 3.66 0.01 0.60 -1.09 -0.71 -4.70 121.20 118.31 1kpq s ILE 70 Ca 0.20 0.73 -0.30 0.00 -2.23 0.00 0.00 60.65 59.04 1kpq s ILE 70 Cb -0.19 -3.72 -0.04 0.00 -1.58 0.00 0.00 42.46 36.92 1kpq s ILE 70 CO -0.05 -0.34 1.18 -2.16 -1.23 0.00 0.00 174.94 172.33 1kpq s PRO 71 N 4.89 4.41 0.11 2.79 0.04 -1.26 -1.97 135.00 144.01 1kpq s PRO 71 Ca 0.73 1.69 0.08 0.00 0.04 0.00 0.00 61.00 63.54 1kpq s PRO 71 Cb -0.24 -3.45 -0.04 0.00 0.04 0.00 0.00 34.50 30.82 1kpq s PRO 71 CO 0.30 -0.31 -0.21 0.96 0.04 0.00 0.00 177.00 177.78 1kpq s ILE 72 N 1.53 1.75 0.05 0.56 -5.25 0.16 -2.74 121.20 117.25 1kpq s ILE 72 Ca 0.57 -1.57 0.05 0.00 -0.99 0.00 0.00 60.65 58.71 1kpq s ILE 72 Cb -0.27 -1.59 -0.02 0.00 2.95 0.00 0.00 42.46 43.53 1kpq s ILE 72 CO 0.26 -0.06 -0.15 0.00 -1.79 0.00 0.00 174.94 173.20 1kpq s LEU 74 N -1.31 2.45 -0.02 0.00 0.20 0.14 0.23 118.68 120.37 1kpq s LEU 74 Ca 0.01 -0.89 0.03 0.00 0.69 0.00 0.00 54.13 53.97 1kpq s LEU 74 Cb -0.08 -0.08 0.00 0.00 -0.43 0.00 0.00 46.19 45.59 1kpq s LEU 74 CO 0.02 -0.41 -0.10 0.26 -0.29 0.00 0.00 176.35 175.83 1kpq s TRP 75 N -3.07 0.99 0.51 5.38 0.52 -0.99 -0.56 118.94 121.72 1kpq s TRP 75 Ca 0.06 -0.24 0.08 0.00 0.02 0.00 0.00 56.10 56.03 1kpq s TRP 75 Cb 0.02 -0.69 0.05 0.00 -1.15 0.00 0.00 33.47 31.69 1kpq s TRP 75 CO -0.04 -0.08 0.61 -0.51 0.02 0.00 0.00 176.95 176.95 1kpq s LEU 76 N 0.08 3.20 0.26 2.99 2.01 -0.42 -2.21 118.68 124.59 1kpq s LEU 76 Ca -0.01 -0.81 -0.09 0.00 0.01 0.00 0.00 54.13 53.23 1kpq s LEU 76 Cb -0.08 -1.84 -0.01 0.00 0.01 0.00 0.00 46.19 44.27 1kpq s LEU 76 CO 0.00 -1.07 0.42 -1.48 1.01 0.00 0.00 176.35 175.24 1kpq s LEU 77 N -4.45 0.58 -0.12 1.79 -0.00 -1.26 -4.55 118.68 110.67 1kpq s LEU 77 Ca 0.53 -1.11 0.01 0.00 -0.00 0.00 0.00 54.13 53.56 1kpq s LEU 77 Cb -0.06 1.48 -0.24 0.00 -0.00 0.00 0.00 46.19 47.38 1kpq s LEU 77 CO 0.33 -1.12 0.34 0.47 -0.00 0.00 0.00 176.35 176.37 1kpq n ASP 78 N -0.56 1.63 0.00 1.48 8.00 -1.26 -4.89 116.55 120.95 1kpq n ASP 78 Ca -0.01 0.20 0.00 0.00 0.71 0.00 0.00 54.79 55.70 1kpq n ASP 78 Cb 0.63 -0.46 0.00 0.00 -0.02 0.00 0.00 41.12 41.27 1kpq n ASP 78 CO 0.00 0.00 0.00 1.07 -0.39 0.00 0.00 177.20 177.88 1kpq n THR 79 N -3.29 0.00 -2.61 -3.53 5.66 -1.26 -3.28 114.28 105.98 1kpq n THR 79 Ca -0.30 0.00 -0.23 0.00 -3.05 0.00 0.00 64.05 60.47 1kpq n THR 79 Cb 1.05 0.00 0.04 0.00 -1.55 0.00 0.00 70.33 69.87 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 -1.18 2.97 0.14 1.09 1.51 -1.26 -1.93 117.35 118.69 1kpq s TYR 80 Ca 0.00 0.16 -0.03 0.00 -1.01 0.00 0.00 57.07 56.19 1kpq s TYR 80 Cb 0.00 -2.75 -0.04 0.00 -0.11 0.00 0.00 41.96 39.06 1kpq s TYR 80 CO 0.00 -0.87 1.35 -1.00 -1.11 0.00 0.00 175.55 173.92 1kpq h PRO 81 N -0.01 0.42 0.00 -1.71 0.13 -1.99 -3.40 132.00 125.44 1kpq h PRO 81 Ca -0.43 -0.41 -0.11 0.00 -0.87 0.00 0.00 66.00 64.18 1kpq h PRO 81 Cb 1.29 0.10 -0.02 0.00 0.13 0.00 0.00 31.00 32.51 1kpq h PRO 81 CO 0.55 1.06 -1.25 0.66 -0.23 0.00 0.00 178.00 178.80 1kpq n TYR 82 N -3.78 0.00 0.00 1.56 4.01 -1.25 -5.07 117.16 112.63 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 0.79 -0.53 0.00 0.00 -0.31 0.00 0.00 39.34 39.29 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 -4.21 0.00 -4.81 7.72 4.13 -0.81 -4.98 115.26 112.30 1kpq n ASN 83 Ca -0.21 0.00 -0.33 0.00 1.68 0.00 0.00 54.58 55.72 1kpq n ASN 83 Cb 0.54 0.00 -0.00 0.00 -1.54 0.00 0.00 39.78 38.78 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 3.46 0.87 3.52 0.04 -1.26 -4.75 135.00 136.88 1kpq s PRO 84 Ca 0.00 1.19 -0.12 0.00 0.04 0.00 0.00 61.00 62.11 1kpq s PRO 84 Cb 0.00 -2.05 0.12 0.00 0.04 0.00 0.00 34.50 32.60 1kpq s PRO 84 CO 0.00 -0.70 1.13 -1.25 0.04 0.00 0.00 177.00 176.22 1kpq s PRO 85 N -3.97 1.45 -0.11 0.56 0.04 -1.26 -4.85 135.00 126.86 1kpq s PRO 85 Ca 0.63 0.40 -0.04 0.00 0.04 0.00 0.00 61.00 62.03 1kpq s PRO 85 Cb -0.15 -1.87 -0.04 0.00 0.04 0.00 0.00 34.50 32.49 1kpq s PRO 85 CO 0.34 -2.01 0.05 0.42 0.04 0.00 0.00 177.00 175.84 1kpq s ILE 86 N -3.24 4.73 0.07 0.56 1.09 -0.94 -4.97 121.20 118.50 1kpq s ILE 86 Ca 0.63 -0.08 -0.21 0.00 -1.10 0.00 0.00 60.65 59.88 1kpq s ILE 86 Cb -0.15 -3.03 -0.07 0.00 -1.06 0.00 0.00 42.46 38.16 1kpq s ILE 86 CO 0.54 0.60 0.63 0.00 -0.10 0.00 0.00 174.94 176.60 1kpq s PHE 88 N -0.84 1.28 0.05 0.00 0.40 0.14 -2.33 117.98 116.67 1kpq s PHE 88 Ca 0.31 -1.40 0.03 0.00 -0.60 0.00 0.00 56.93 55.27 1kpq s PHE 88 Cb -0.20 -0.31 -0.03 0.00 0.51 0.00 0.00 43.02 42.99 1kpq s PHE 88 CO 0.20 -1.01 -0.09 0.54 0.70 0.00 0.00 175.22 175.56 1kpq s VAL 89 N -3.28 0.62 -0.48 -0.44 0.11 0.02 -1.30 120.40 115.66 1kpq s VAL 89 Ca 0.34 -1.15 0.04 0.00 -2.93 0.00 0.00 61.98 58.28 1kpq s VAL 89 Cb 0.01 -0.72 0.13 0.00 -1.53 0.00 0.00 36.38 34.27 1kpq s VAL 89 CO 0.22 -0.39 0.22 -0.75 -3.33 0.00 0.00 175.10 171.08 1kpq s LYS 90 N -1.71 1.79 0.70 1.54 2.47 -1.11 -4.60 119.74 118.82 1kpq s LYS 90 Ca -0.08 -2.41 -0.11 0.00 -1.56 0.00 0.00 55.97 51.81 1kpq s LYS 90 Cb -0.09 -3.15 0.01 0.00 -1.46 0.00 0.00 37.83 33.14 1kpq s LYS 90 CO 0.00 -1.09 1.06 -1.25 0.16 0.00 0.00 175.35 174.24 1kpq s PRO 91 N -0.01 2.88 0.38 4.03 0.04 -1.26 -4.54 135.00 136.52 1kpq s PRO 91 Ca 0.16 0.95 0.05 0.00 0.04 0.00 0.00 61.00 62.20 1kpq s PRO 91 Cb -0.25 -1.98 0.05 0.00 0.04 0.00 0.00 34.50 32.36 1kpq s PRO 91 CO -0.02 -1.14 0.38 0.25 0.04 0.00 0.00 177.00 176.52 1kpq n THR 92 N -3.16 0.00 -0.02 1.26 -2.24 -1.26 -5.06 114.28 103.81 1kpq n THR 92 Ca 0.08 -1.40 -0.10 0.00 -2.27 0.00 0.00 64.05 60.36 1kpq n THR 92 Cb 0.54 -0.38 -0.08 0.00 -2.10 0.00 0.00 70.33 68.30 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 0.29 -0.06 -0.92 3.42 0.02 -1.99 -3.30 113.55 111.00 1kpq h SER 93 Ca -0.21 -0.54 0.22 0.00 -0.84 0.00 0.00 61.79 60.42 1kpq h SER 93 Cb 0.85 0.02 -0.12 0.00 0.14 0.00 0.00 62.40 63.28 1kpq h SER 93 CO 0.32 0.65 0.45 0.28 -1.14 0.00 0.00 176.83 177.39 1kpq h SER 94 N -0.92 0.44 -1.13 3.07 0.02 -2.05 -3.41 113.55 109.57 1kpq h SER 94 Ca -0.01 0.14 -0.46 0.00 -0.84 0.00 0.00 61.79 60.63 1kpq h SER 94 Cb 0.60 0.10 0.02 0.00 0.14 0.00 0.00 62.40 63.25 1kpq h SER 94 CO 0.01 0.04 -0.19 -0.04 -1.14 0.00 0.00 176.83 175.51 1kpq s MET 95 N -5.86 2.57 0.06 3.45 1.00 -1.24 -5.14 119.30 114.13 1kpq s MET 95 Ca -0.11 -1.46 0.01 0.00 0.00 0.00 0.00 55.69 54.12 1kpq s MET 95 Cb 0.25 -2.67 -0.00 0.00 0.00 0.00 0.00 34.83 32.41 1kpq s MET 95 CO 0.78 -0.54 0.02 0.25 0.00 0.00 0.00 175.02 175.53 1kpq n THR 96 N -2.01 0.00 -3.68 2.05 -2.24 -1.26 -4.40 114.28 102.74 1kpq n THR 96 Ca 0.11 -0.34 -0.29 0.00 -2.27 0.00 0.00 64.05 61.26 1kpq n THR 96 Cb 0.60 0.11 -0.15 0.00 -2.10 0.00 0.00 70.33 68.80 1kpq n THR 96 CO 0.00 0.00 0.00 -0.51 -0.57 0.00 0.00 175.07 173.99 1kpq s ILE 97 N -1.69 0.57 -0.49 2.28 2.07 -1.04 -4.02 121.20 118.88 1kpq s ILE 97 Ca 0.03 -1.15 -0.19 0.00 -1.41 0.00 0.00 60.65 57.92 1kpq s ILE 97 Cb 0.00 -1.42 0.05 0.00 0.13 0.00 0.00 42.46 41.22 1kpq s ILE 97 CO 0.02 -0.66 0.62 -0.75 -1.91 0.00 0.00 174.94 172.25 1kpq s LYS 98 N 1.78 3.15 0.25 3.50 2.47 0.33 -4.99 119.74 126.22 1kpq s LYS 98 Ca 0.09 -0.78 -0.24 0.00 -1.56 0.00 0.00 55.97 53.48 1kpq s LYS 98 Cb -0.17 -4.06 -0.15 0.00 -1.46 0.00 0.00 37.83 31.99 1kpq s LYS 98 CO -0.28 -1.16 0.35 0.25 0.16 0.00 0.00 175.35 174.68 1kpq n THR 99 N 5.65 1.44 -0.55 3.43 -2.24 -1.26 -4.77 114.28 115.98 1kpq n THR 99 Ca -0.06 -0.46 0.00 0.00 -2.27 0.00 0.00 64.05 61.26 1kpq n THR 99 Cb 0.46 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.69 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 1.95 5.49 0.17 3.38 0.00 0.69 -5.00 105.19 111.87 1kpq n GLY 100 Ca 0.15 -1.19 -0.17 0.00 0.00 0.00 0.00 46.02 44.81 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 0.56 0.00 1.61 6.56 -1.99 -3.41 116.57 119.90 1kpq h LYS 101 Ca 0.00 -0.52 -0.19 0.00 -1.06 0.00 0.00 60.65 58.89 1kpq h LYS 101 Cb 0.00 0.13 -0.03 0.00 -0.57 0.00 0.00 32.23 31.76 1kpq h LYS 101 CO 0.00 1.14 -1.59 -2.39 -2.06 0.00 0.00 179.45 174.55 1kpq n HIS 102 N -4.13 0.00 -1.53 -1.35 1.44 -1.26 -4.73 115.22 103.66 1kpq n HIS 102 Ca -0.09 0.00 -0.33 0.00 -2.01 0.00 0.00 57.72 55.29 1kpq n HIS 102 Cb 0.69 -0.41 -0.09 0.00 0.12 0.00 0.00 29.99 30.29 1kpq n HIS 102 CO 0.00 0.00 0.00 1.33 -2.81 0.00 0.00 176.34 174.86 1kpq n VAL 103 N -3.56 -0.04 -1.12 0.61 0.24 -1.18 -2.25 118.33 111.03 1kpq n VAL 103 Ca -0.22 -0.50 -0.16 0.00 -2.04 0.00 0.00 64.34 61.42 1kpq n VAL 103 Cb 0.64 -1.75 0.13 0.00 -1.47 0.00 0.00 33.84 31.38 1kpq n VAL 103 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1kpq n ASP 104 N 13.81 -0.86 0.14 -1.34 9.92 0.02 -0.23 116.55 138.01 1kpq n ASP 104 Ca 0.50 -1.04 0.11 0.00 -0.53 0.00 0.00 54.79 53.83 1kpq n ASP 104 Cb 0.34 -0.56 0.53 0.00 -0.64 0.00 0.00 41.12 40.79 1kpq n ASP 104 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1kpq n ALA 105 N -3.78 1.37 -1.52 2.24 0.00 -1.26 -1.00 120.51 116.55 1kpq n ALA 105 Ca -0.12 0.14 -0.11 0.00 0.00 0.00 0.00 53.44 53.35 1kpq n ALA 105 Cb 0.32 -1.35 0.16 0.00 0.00 0.00 0.00 19.45 18.59 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 -2.23 3.28 -4.26 0.00 3.02 -1.26 -4.93 115.26 108.89 1kpq n ASN 106 Ca 0.00 -3.79 -0.37 0.00 -0.03 0.00 0.00 54.58 50.39 1kpq n ASN 106 Cb 0.14 -0.64 -0.04 0.00 -0.61 0.00 0.00 39.78 38.63 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 -1.06 -0.44 3.88 7.41 0.00 -0.17 -4.71 105.19 110.10 1kpq n GLY 107 Ca 0.39 0.11 -0.36 0.00 0.00 0.00 0.00 46.02 46.15 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 -6.96 3.53 -0.65 1.61 2.20 -1.26 -0.79 119.74 117.42 1kpq s LYS 108 Ca 0.75 -0.06 -0.25 0.00 -0.36 0.00 0.00 55.97 56.05 1kpq s LYS 108 Cb -0.42 -3.16 0.05 0.00 -1.51 0.00 0.00 37.83 32.79 1kpq s LYS 108 CO 0.92 0.73 1.07 0.42 -0.36 0.00 0.00 175.35 178.13 1kpq s ILE 109 N -1.12 4.14 -0.47 5.43 1.09 -0.98 -0.80 121.20 128.49 1kpq s ILE 109 Ca 0.20 0.11 0.03 0.00 -1.10 0.00 0.00 60.65 59.89 1kpq s ILE 109 Cb -0.13 -4.72 0.49 0.00 -1.06 0.00 0.00 42.46 37.03 1kpq s ILE 109 CO 0.09 -1.49 1.67 -1.22 -0.10 0.00 0.00 174.94 173.90 1kpq n TYR 110 N 8.19 2.68 -1.64 3.97 4.02 -0.95 -4.72 117.16 128.71 1kpq n TYR 110 Ca 0.00 -2.42 -0.43 0.00 -0.01 0.00 0.00 57.90 55.05 1kpq n TYR 110 Cb 0.47 -0.90 -0.01 0.00 -0.02 0.00 0.00 39.34 38.89 1kpq n TYR 110 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 176.86 177.13 1kpq n LEU 111 N -0.92 2.72 0.24 7.72 4.77 -1.26 -4.70 117.00 125.58 1kpq n LEU 111 Ca 0.52 1.17 0.14 0.00 -0.03 0.00 0.00 56.01 57.81 1kpq n LEU 111 Cb 0.93 -1.39 0.41 0.00 -2.33 0.00 0.00 43.42 41.04 1kpq n LEU 111 CO 0.55 -0.98 0.87 1.55 -1.33 0.00 0.00 177.39 178.05 1kpq h PRO 112 N 2.19 0.00 0.06 3.23 0.13 -1.96 -3.27 132.00 132.38 1kpq h PRO 112 Ca -0.43 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1kpq h PRO 112 Cb 1.31 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.44 1kpq h PRO 112 CO 0.61 0.04 -0.03 -0.92 -0.23 0.00 0.00 178.00 177.48 1kpq h TYR 113 N 0.00 -0.07 -0.97 1.56 3.20 -1.91 -2.84 116.97 115.94 1kpq h TYR 113 Ca -0.00 -0.00 0.32 0.00 3.14 0.00 0.00 58.73 62.19 1kpq h TYR 113 Cb 0.79 0.02 -0.16 0.00 1.54 0.00 0.00 36.73 38.92 1kpq h TYR 113 CO 0.00 0.51 0.41 1.25 -1.64 0.00 0.00 178.16 178.69 1kpq h LEU 114 N -0.91 0.20 0.21 2.82 7.12 -1.89 1.54 115.31 124.41 1kpq h LEU 114 Ca -0.01 0.22 -0.01 0.00 0.13 0.00 0.00 57.88 58.22 1kpq h LEU 114 Cb 0.61 0.25 0.00 0.00 -0.53 0.00 0.00 40.66 41.00 1kpq h LEU 114 CO 0.01 -0.26 -0.10 -0.74 -0.13 0.00 0.00 178.44 177.22 1kpq h HIS 115 N 0.16 -0.26 -0.61 1.25 2.76 -1.62 -2.85 115.15 113.98 1kpq h HIS 115 Ca 0.71 -0.01 -0.36 0.00 -2.20 0.00 0.00 60.37 58.51 1kpq h HIS 115 Cb 1.64 0.09 -0.18 0.00 1.55 0.00 0.00 27.41 30.51 1kpq h HIS 115 CO -0.14 0.02 0.46 0.39 -1.30 0.00 0.00 177.93 177.36 1kpq n GLU 116 N -5.10 1.87 -4.62 5.26 1.02 0.18 -4.83 120.64 114.42 1kpq n GLU 116 Ca -0.09 -1.91 -0.23 0.00 -0.02 0.00 0.00 57.16 54.91 1kpq n GLU 116 Cb 0.22 -1.75 -0.16 0.00 -0.02 0.00 0.00 31.44 29.73 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 -2.15 1.30 -0.05 -0.32 -0.00 0.47 -4.93 118.94 113.27 1kpq s TRP 117 Ca 0.37 -0.32 0.02 0.00 -0.00 0.00 0.00 56.10 56.17 1kpq s TRP 117 Cb 0.30 -0.88 0.06 0.00 -0.00 0.00 0.00 33.47 32.95 1kpq s TRP 117 CO 0.04 -0.10 0.59 0.36 -0.00 0.00 0.00 176.95 177.84 1kpq n LYS 118 N 3.06 0.20 0.00 5.86 -0.00 -1.26 -4.85 118.16 121.18 1kpq n LYS 118 Ca -0.17 -0.21 0.00 0.00 -0.00 0.00 0.00 58.31 57.93 1kpq n LYS 118 Cb 0.54 0.16 0.00 0.00 -0.00 0.00 0.00 35.03 35.73 1kpq n LYS 118 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.40 178.12 1kpq n HIS 119 N -0.23 0.00 0.03 5.58 8.25 -1.26 -4.64 115.22 122.96 1kpq n HIS 119 Ca -0.04 0.00 -0.17 0.00 -0.26 0.00 0.00 57.72 57.26 1kpq n HIS 119 Cb 0.52 0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.57 1kpq n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1kpq h PRO 120 N 0.00 0.64 -2.13 -0.41 0.13 -2.03 -3.40 132.00 124.80 1kpq h PRO 120 Ca 0.00 -0.62 -0.68 0.00 -0.87 0.00 0.00 66.00 63.84 1kpq h PRO 120 Cb 0.00 0.16 -0.36 0.00 0.13 0.00 0.00 31.00 30.93 1kpq h PRO 120 CO 0.00 1.22 0.05 0.00 -0.23 0.00 0.00 178.00 179.05 1kpq n GLN 121 N -3.85 3.90 -2.15 0.86 -0.00 -1.26 -5.03 117.38 109.85 1kpq n GLN 121 Ca -0.08 -4.60 -0.42 0.00 -0.00 0.00 0.00 57.00 51.89 1kpq n GLN 121 Cb 0.82 -2.32 -0.03 0.00 -0.00 0.00 0.00 30.24 28.72 1kpq n GLN 121 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.06 175.52 1kpq s SER 122 N -2.56 6.77 0.06 2.61 1.04 -1.26 -4.60 113.70 115.75 1kpq s SER 122 Ca 0.46 2.08 -0.25 0.00 0.48 0.00 0.00 55.95 58.72 1kpq s SER 122 Cb 0.29 -2.54 0.08 0.00 0.10 0.00 0.00 66.02 63.95 1kpq s SER 122 CO -0.18 -0.84 1.16 0.47 0.98 0.00 0.00 173.24 174.83 1kpq n ASP 123 N 6.61 -1.39 -0.11 7.02 8.00 -1.26 -4.83 116.55 130.60 1kpq n ASP 123 Ca 0.16 -1.50 -0.05 0.00 0.71 0.00 0.00 54.79 54.10 1kpq n ASP 123 Cb 0.43 2.20 0.02 0.00 -0.02 0.00 0.00 41.12 43.75 1kpq n ASP 123 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 1kpq h LEU 124 N 0.00 -0.03 -0.42 0.64 3.38 -1.96 -0.33 115.31 116.59 1kpq h LEU 124 Ca -0.23 0.07 0.04 0.00 0.09 0.00 0.00 57.88 57.84 1kpq h LEU 124 Cb 1.16 0.10 -0.05 0.00 0.09 0.00 0.00 40.66 41.96 1kpq h LEU 124 CO 0.33 0.02 -0.26 -0.07 0.09 0.00 0.00 178.44 178.55 1kpq h LEU 125 N 0.17 -0.94 -1.09 1.67 4.07 -1.95 0.60 115.31 117.83 1kpq h LEU 125 Ca 0.17 0.14 0.09 0.00 0.08 0.00 0.00 57.88 58.37 1kpq h LEU 125 Cb 0.21 0.41 -0.07 0.00 1.08 0.00 0.00 40.66 42.30 1kpq h LEU 125 CO -0.24 -0.10 0.61 1.23 -1.08 0.00 0.00 178.44 178.85 1kpq h GLY 126 N -0.01 1.45 0.00 0.83 0.00 -1.73 -2.00 103.07 101.61 1kpq h GLY 126 Ca 0.07 -0.42 0.00 0.00 0.00 0.00 0.00 47.33 46.98 1kpq h GLY 126 CO -0.40 0.24 0.00 -0.10 0.00 0.00 0.00 176.54 176.28 1kpq n LEU 127 N -4.54 0.00 -0.28 3.11 -0.00 0.16 -1.09 117.00 114.36 1kpq n LEU 127 Ca 0.16 0.90 0.33 0.00 -0.00 0.00 0.00 56.01 57.41 1kpq n LEU 127 Cb 0.27 -0.40 0.63 0.00 -0.00 0.00 0.00 43.42 43.92 1kpq n LEU 127 CO 0.31 -0.40 1.31 0.40 -0.00 0.00 0.00 177.39 179.00 1kpq h ILE 128 N 0.00 0.13 0.79 1.96 5.03 -0.13 0.27 117.51 125.56 1kpq h ILE 128 Ca 0.00 0.00 -0.04 0.00 -0.12 0.00 0.00 64.86 64.70 1kpq h ILE 128 Cb 0.00 0.19 0.00 0.00 -3.03 0.00 0.00 36.82 33.98 1kpq h ILE 128 CO 0.00 0.00 -0.44 -0.61 -0.68 0.00 0.00 178.15 176.42 1kpq h GLN 129 N 0.00 -1.10 -0.89 2.37 -0.00 -0.33 -0.31 115.11 114.85 1kpq h GLN 129 Ca 0.55 0.07 0.21 0.00 -0.00 0.00 0.00 58.65 59.48 1kpq h GLN 129 Cb 2.68 0.25 -0.16 0.00 0.00 0.00 0.00 27.48 30.24 1kpq h GLN 129 CO -0.01 -0.73 -0.04 -0.24 0.00 0.00 0.00 178.83 177.82 1kpq h VAL 130 N -1.14 0.16 -0.09 2.39 3.04 0.18 0.44 116.25 121.23 1kpq h VAL 130 Ca -0.11 -0.02 0.02 0.00 -1.01 0.00 0.00 66.70 65.59 1kpq h VAL 130 Cb 0.90 0.11 -0.02 0.00 -2.01 0.00 0.00 31.29 30.26 1kpq h VAL 130 CO 0.13 0.01 -0.05 0.24 -1.01 0.00 0.00 177.57 176.89 1kpq h MET 131 N 0.05 -0.05 -1.24 4.17 2.86 -1.38 1.64 114.93 120.98 1kpq h MET 131 Ca 0.49 0.00 0.37 0.00 -2.06 0.00 0.00 59.70 58.51 1kpq h MET 131 Cb 0.91 0.01 -0.10 0.00 0.06 0.00 0.00 31.60 32.48 1kpq h MET 131 CO -0.83 -0.03 0.82 0.82 1.06 0.00 0.00 176.91 178.75 1kpq h ILE 132 N -0.05 0.30 0.00 -1.22 5.03 0.17 1.43 117.51 123.17 1kpq h ILE 132 Ca 0.05 -0.06 -0.01 0.00 -0.12 0.00 0.00 64.86 64.72 1kpq h ILE 132 Cb 0.13 0.10 -0.00 0.00 -3.03 0.00 0.00 36.82 34.02 1kpq h ILE 132 CO -0.12 0.03 -0.56 0.52 -0.68 0.00 0.00 178.15 177.34 1kpq n VAL 133 N -4.56 1.42 -0.31 1.67 0.31 -0.42 -1.29 118.33 115.15 1kpq n VAL 133 Ca 0.32 0.21 0.07 0.00 -0.01 0.00 0.00 64.34 64.92 1kpq n VAL 133 Cb 1.24 -2.38 0.17 0.00 -0.91 0.00 0.00 33.84 31.96 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 -1.00 0.13 0.07 2.52 2.07 0.31 0.55 116.25 120.90 1kpq h VAL 134 Ca -0.01 -0.01 -0.25 0.00 0.82 0.00 0.00 66.70 67.24 1kpq h VAL 134 Cb 0.56 0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 30.41 1kpq h VAL 134 CO -0.01 0.00 -1.22 -0.26 0.02 0.00 0.00 177.57 176.11 1kpq h PHE 135 N 0.02 0.26 -0.25 1.57 -1.00 0.18 -3.19 116.94 114.53 1kpq h PHE 135 Ca 0.47 -0.19 0.07 0.00 2.81 0.00 0.00 57.97 61.13 1kpq h PHE 135 Cb 0.81 -0.01 -0.01 0.00 3.61 0.00 0.00 35.95 40.35 1kpq h PHE 135 CO -0.60 1.17 0.24 0.78 -1.61 0.00 0.00 178.31 178.29 1kpq h GLY 136 N 2.29 0.00 0.00 -1.45 0.00 0.13 -1.88 103.07 102.16 1kpq h GLY 136 Ca -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 47.17 1kpq h GLY 136 CO 0.16 0.00 -0.29 -1.80 0.00 0.00 0.00 176.54 174.61 1kpq h ASP 137 N 0.00 0.00 -4.86 0.19 3.58 -0.75 -3.44 116.42 111.14 1kpq h ASP 137 Ca 0.12 -0.84 -0.02 0.00 0.42 0.00 0.00 57.03 56.71 1kpq h ASP 137 Cb 0.60 0.00 -0.18 0.00 1.72 0.00 0.00 39.33 41.47 1kpq h ASP 137 CO -0.00 1.09 0.26 -1.61 -2.88 0.00 0.00 179.24 176.10 1kpq s GLU 138 N -2.23 1.03 -0.14 0.28 2.02 -0.70 -5.03 118.70 113.92 1kpq s GLU 138 Ca -0.20 0.07 -0.29 0.00 0.02 0.00 0.00 54.97 54.56 1kpq s GLU 138 Cb -0.01 0.48 -0.02 0.00 0.10 0.00 0.00 34.13 34.68 1kpq s GLU 138 CO 0.64 -0.36 1.25 -1.25 0.02 0.00 0.00 175.26 175.56 1kpq s PRO 139 N -1.78 4.26 0.37 0.39 0.04 -1.26 -4.08 135.00 132.95 1kpq s PRO 139 Ca -0.07 1.67 0.20 0.00 0.04 0.00 0.00 61.00 62.84 1kpq s PRO 139 Cb -0.00 -3.72 0.56 0.00 0.04 0.00 0.00 34.50 31.38 1kpq s PRO 139 CO 0.03 -0.65 1.67 -1.00 0.04 0.00 0.00 177.00 177.10 1kpq h PRO 140 N 8.03 0.00 -0.49 0.56 0.13 -1.89 -3.22 132.00 135.13 1kpq h PRO 140 Ca -0.28 0.00 0.10 0.00 -0.87 0.00 0.00 66.00 64.94 1kpq h PRO 140 Cb 1.12 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.16 1kpq h PRO 140 CO 0.95 0.35 -0.06 -0.39 -0.23 0.00 0.00 178.00 178.61 1kpq h VAL 141 N 0.00 0.56 -3.39 1.56 -1.51 -1.86 -3.32 116.25 108.29 1kpq h VAL 141 Ca -0.00 -0.02 -0.34 0.00 -1.23 0.00 0.00 66.70 65.11 1kpq h VAL 141 Cb 1.00 0.50 0.15 0.00 -2.13 0.00 0.00 31.29 30.81 1kpq h VAL 141 CO 0.05 0.01 0.29 0.33 -1.23 0.00 0.00 177.57 177.01 1kpq n PHE 142 N -5.30 -3.94 -3.09 5.19 7.35 -1.21 0.12 117.46 116.58 1kpq n PHE 142 Ca 0.05 -0.92 -0.40 0.00 -0.76 0.00 0.00 57.45 55.42 1kpq n PHE 142 Cb 0.26 -0.85 -0.01 0.00 0.35 0.00 0.00 39.48 39.23 1kpq n PHE 142 CO 0.00 0.00 0.00 -1.13 -0.76 0.00 0.00 176.76 174.87 1kpq n SER 143 N -3.88 5.88 -3.07 -2.13 3.41 -1.26 -4.05 113.62 108.52 1kpq n SER 143 Ca 0.13 -3.42 0.02 0.00 -0.26 0.00 0.00 58.87 55.35 1kpq n SER 143 Cb 0.47 -1.15 -0.00 0.00 -0.26 0.00 0.00 64.21 63.27 1kpq n SER 143 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 1kpq s ARG 144 N -2.72 0.54 0.00 4.33 3.52 -1.26 -5.13 118.95 118.23 1kpq s ARG 144 Ca 0.33 -0.06 0.24 0.00 -0.13 0.00 0.00 55.73 56.11 1kpq s ARG 144 Cb 0.07 0.09 1.44 0.00 -1.56 0.00 0.00 34.95 34.99 1kpq s ARG 144 CO 0.08 -0.82 1.80 -0.35 -0.81 0.00 0.00 175.30 175.20