#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kpq n VAL 3 N 0.00 -2.98 -1.31 0.00 0.31 -1.26 -4.79 118.33 108.30 1kpq n VAL 3 Ca 0.00 -0.64 -0.37 0.00 -0.01 0.00 0.00 64.34 63.32 1kpq n VAL 3 Cb 0.00 -2.45 0.05 0.00 -0.91 0.00 0.00 33.84 30.53 1kpq n VAL 3 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 1kpq n SER 4 N -2.30 -1.78 -0.33 4.52 3.41 -1.26 -4.30 113.62 111.58 1kpq n SER 4 Ca -0.13 0.62 0.18 0.00 -0.26 0.00 0.00 58.87 59.28 1kpq n SER 4 Cb 0.58 -1.12 0.42 0.00 -0.26 0.00 0.00 64.21 63.83 1kpq n SER 4 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1kpq h GLU 5 N -0.17 0.53 -0.73 4.33 5.08 -1.98 0.43 114.58 122.07 1kpq h GLU 5 Ca -0.45 -0.03 0.04 0.00 -1.00 0.00 0.00 59.36 57.92 1kpq h GLU 5 Cb 1.38 -0.12 -0.05 0.00 0.50 0.00 0.00 28.75 30.46 1kpq h GLU 5 CO 0.43 0.35 0.45 0.77 -1.00 0.00 0.00 179.01 180.01 1kpq h SER 6 N 0.55 0.72 0.13 1.42 0.02 -2.00 -0.60 113.55 113.79 1kpq h SER 6 Ca 0.59 0.01 -0.25 0.00 -0.84 0.00 0.00 61.79 61.31 1kpq h SER 6 Cb 1.24 -0.14 0.01 0.00 0.14 0.00 0.00 62.40 63.65 1kpq h SER 6 CO -0.36 0.48 -0.98 -0.61 -1.14 0.00 0.00 176.83 174.23 1kpq h GLN 7 N 0.86 0.59 -0.33 3.45 4.15 -0.67 -2.73 115.11 120.43 1kpq h GLN 7 Ca 0.31 -0.61 0.07 0.00 0.77 0.00 0.00 58.65 59.18 1kpq h GLN 7 Cb 0.09 0.17 -0.07 0.00 0.21 0.00 0.00 27.48 27.88 1kpq h GLN 7 CO -0.14 1.23 -0.11 1.25 -1.93 0.00 0.00 178.83 179.13 1kpq h LEU 8 N 0.34 -0.38 -0.10 -2.39 6.46 0.25 1.21 115.31 120.70 1kpq h LEU 8 Ca -0.10 0.11 0.00 0.00 -0.12 0.00 0.00 57.88 57.77 1kpq h LEU 8 Cb 1.62 0.23 -0.00 0.00 -0.73 0.00 0.00 40.66 41.78 1kpq h LEU 8 CO 0.18 -0.14 0.06 0.11 -0.62 0.00 0.00 178.44 178.04 1kpq h LYS 9 N -0.04 0.13 -0.46 1.25 6.56 -1.16 0.33 116.57 123.18 1kpq h LYS 9 Ca 0.16 -0.01 0.05 0.00 -1.06 0.00 0.00 60.65 59.79 1kpq h LYS 9 Cb 0.28 -0.03 -0.03 0.00 -0.57 0.00 0.00 32.23 31.89 1kpq h LYS 9 CO -0.36 0.11 0.31 0.87 -2.06 0.00 0.00 179.45 178.32 1kpq h LYS 10 N 0.12 0.42 -0.01 3.15 1.57 -0.93 1.39 116.57 122.28 1kpq h LYS 10 Ca 0.04 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1kpq h LYS 10 Cb 0.01 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 32.23 1kpq h LYS 10 CO -0.01 0.28 -0.03 1.98 -0.57 0.00 0.00 179.45 181.11 1kpq h MET 11 N 0.43 0.04 -0.50 3.15 4.05 0.25 -3.03 114.93 119.33 1kpq h MET 11 Ca 0.19 -0.03 0.00 0.00 -0.28 0.00 0.00 59.70 59.59 1kpq h MET 11 Cb 0.22 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.03 1kpq h MET 11 CO -0.05 0.58 0.00 1.33 0.23 0.00 0.00 176.91 179.01 1kpq n VAL 12 N -4.79 0.71 0.16 -5.77 0.24 0.11 -3.62 118.33 105.37 1kpq n VAL 12 Ca -0.08 -0.50 0.06 0.00 -2.04 0.00 0.00 64.34 61.77 1kpq n VAL 12 Cb 0.30 0.01 0.06 0.00 -1.47 0.00 0.00 33.84 32.74 1kpq n VAL 12 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 1kpq h SER 13 N 1.88 0.00 0.43 -1.34 0.02 0.20 -3.20 113.55 111.53 1kpq h SER 13 Ca 0.00 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.94 1kpq h SER 13 Cb 0.69 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.23 1kpq h SER 13 CO 0.08 0.31 -1.58 1.17 -1.14 0.00 0.00 176.83 175.67 1kpq n LYS 14 N -3.13 0.64 -2.34 3.45 4.81 -1.24 -4.89 118.16 115.47 1kpq n LYS 14 Ca 0.02 -0.06 -0.42 0.00 -0.87 0.00 0.00 58.31 56.98 1kpq n LYS 14 Cb 0.66 -1.65 -0.03 0.00 0.02 0.00 0.00 35.03 34.04 1kpq n LYS 14 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 1kpq s TYR 15 N -3.44 3.00 0.08 5.64 1.51 -1.21 -4.89 117.35 118.04 1kpq s TYR 15 Ca -0.05 1.00 -0.28 0.00 -1.01 0.00 0.00 57.07 56.74 1kpq s TYR 15 Cb 0.12 -3.55 -0.17 0.00 -0.11 0.00 0.00 41.96 38.25 1kpq s TYR 15 CO 0.86 -1.91 1.66 -0.22 -1.11 0.00 0.00 175.55 174.83 1kpq h LYS 16 N 7.68 -0.41 -1.36 -0.62 3.64 -1.72 -2.30 116.57 121.48 1kpq h LYS 16 Ca -0.36 0.03 -0.28 0.00 -1.27 0.00 0.00 60.65 58.77 1kpq h LYS 16 Cb 1.17 0.09 -0.13 0.00 -0.41 0.00 0.00 32.23 32.95 1kpq h LYS 16 CO 0.89 -0.25 0.37 0.66 -2.27 0.00 0.00 179.45 178.85 1kpq n TYR 17 N -5.26 1.44 -0.33 1.91 4.01 -0.98 -4.54 117.16 113.41 1kpq n TYR 17 Ca -0.10 -1.65 0.20 0.00 -0.16 0.00 0.00 57.90 56.19 1kpq n TYR 17 Cb 0.19 -0.81 0.42 0.00 -0.31 0.00 0.00 39.34 38.83 1kpq n TYR 17 CO 0.00 0.00 0.00 0.07 -0.46 0.00 0.00 176.86 176.47 1kpq h ARG 18 N 1.12 0.41 -0.24 -0.72 0.11 -1.63 1.82 114.38 115.25 1kpq h ARG 18 Ca 0.28 -0.02 -0.09 0.00 0.10 0.00 0.00 59.98 60.24 1kpq h ARG 18 Cb 1.23 -0.09 -0.01 0.00 1.11 0.00 0.00 29.97 32.20 1kpq h ARG 18 CO 0.65 0.27 -0.26 0.22 0.10 0.00 0.00 179.97 180.95 1kpq h ASP 19 N 0.42 0.45 0.04 0.08 1.82 -1.86 1.43 116.42 118.81 1kpq h ASP 19 Ca 0.68 -0.15 -0.25 0.00 -0.39 0.00 0.00 57.03 56.92 1kpq h ASP 19 Cb 1.43 -0.12 0.02 0.00 0.68 0.00 0.00 39.33 41.34 1kpq h ASP 19 CO -0.55 0.71 -1.00 -0.07 -1.61 0.00 0.00 179.24 176.72 1kpq h LEU 20 N 0.40 0.80 -0.21 2.28 -0.00 0.17 -2.62 115.31 116.12 1kpq h LEU 20 Ca 0.06 -0.78 -0.20 0.00 -0.00 0.00 0.00 57.88 56.96 1kpq h LEU 20 Cb 0.67 -0.25 0.01 0.00 -0.00 0.00 0.00 40.66 41.08 1kpq h LEU 20 CO 0.05 1.49 -0.65 0.74 -0.00 0.00 0.00 178.44 180.06 1kpq h THR 21 N 0.21 1.28 -0.40 0.22 2.02 0.22 0.24 112.91 116.71 1kpq h THR 21 Ca -0.14 -1.85 0.04 0.00 0.77 0.00 0.00 66.41 65.23 1kpq h THR 21 Cb 1.68 1.83 -0.04 0.00 -1.74 0.00 0.00 68.15 69.88 1kpq h THR 21 CO 0.19 0.59 0.18 0.58 0.37 0.00 0.00 175.52 177.44 1kpq h VAL 22 N 0.57 0.95 -0.17 3.16 2.07 0.19 1.23 116.25 124.25 1kpq h VAL 22 Ca -0.02 -0.13 -0.20 0.00 0.82 0.00 0.00 66.70 67.17 1kpq h VAL 22 Cb 1.28 0.54 0.01 0.00 -1.52 0.00 0.00 31.29 31.60 1kpq h VAL 22 CO 0.14 0.07 -0.66 -0.09 0.02 0.00 0.00 177.57 177.04 1kpq h ARG 23 N 0.37 0.75 -0.81 1.57 2.43 -1.44 -1.00 114.38 116.24 1kpq h ARG 23 Ca 0.17 -0.58 -0.04 0.00 -0.81 0.00 0.00 59.98 58.73 1kpq h ARG 23 Cb 0.10 0.11 -0.04 0.00 -0.42 0.00 0.00 29.97 29.73 1kpq h ARG 23 CO -0.14 1.19 0.36 0.93 -1.51 0.00 0.00 179.97 180.80 1kpq h GLU 24 N 0.47 1.19 0.48 0.20 5.08 -0.03 0.07 114.58 122.02 1kpq h GLU 24 Ca -0.03 -0.19 -0.02 0.00 -1.00 0.00 0.00 59.36 58.11 1kpq h GLU 24 Cb 1.29 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 30.34 1kpq h GLU 24 CO 0.14 0.93 -0.23 1.15 -1.00 0.00 0.00 179.01 180.01 1kpq h THR 25 N 1.16 0.23 -0.70 1.13 2.02 0.15 -2.59 112.91 114.32 1kpq h THR 25 Ca 0.27 -0.54 0.15 0.00 0.77 0.00 0.00 66.41 67.07 1kpq h THR 25 Cb 0.16 0.35 -0.12 0.00 -1.74 0.00 0.00 68.15 66.81 1kpq h THR 25 CO -0.03 0.05 0.05 1.62 0.37 0.00 0.00 175.52 177.58 1kpq h VAL 26 N -1.08 0.44 -0.00 3.16 3.04 -1.15 -0.67 116.25 119.99 1kpq h VAL 26 Ca -0.07 -0.05 0.00 0.00 -1.01 0.00 0.00 66.70 65.57 1kpq h VAL 26 Cb 0.57 0.28 -0.00 0.00 -2.01 0.00 0.00 31.29 30.12 1kpq h VAL 26 CO 0.11 0.03 -0.03 -1.13 -1.01 0.00 0.00 177.57 175.53 1kpq h ASN 27 N 0.15 -0.11 -1.00 3.17 -0.73 -0.98 1.47 115.58 117.55 1kpq h ASN 27 Ca 0.38 0.01 0.38 0.00 1.87 0.00 0.00 56.30 58.95 1kpq h ASN 27 Cb 0.65 0.04 -0.18 0.00 0.27 0.00 0.00 38.32 39.11 1kpq h ASN 27 CO -0.57 -0.03 0.44 0.58 -0.37 0.00 0.00 177.43 177.48 1kpq h VAL 28 N -0.04 0.02 0.50 2.57 2.07 -0.96 1.68 116.25 122.10 1kpq h VAL 28 Ca 0.00 -0.01 -0.02 0.00 0.82 0.00 0.00 66.70 67.49 1kpq h VAL 28 Cb 0.04 -0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.82 1kpq h VAL 28 CO -0.02 0.00 -0.24 0.40 0.02 0.00 0.00 177.57 177.73 1kpq h ILE 29 N 0.02 0.33 -0.78 4.57 2.04 0.52 0.01 117.51 124.22 1kpq h ILE 29 Ca 0.79 -0.47 0.10 0.00 1.00 0.00 0.00 64.86 66.29 1kpq h ILE 29 Cb 2.01 0.47 -0.07 0.00 -0.74 0.00 0.00 36.82 38.49 1kpq h ILE 29 CO -0.79 0.05 0.42 0.74 0.00 0.00 0.00 178.15 178.57 1kpq h THR 30 N -1.01 0.87 -0.35 -0.27 2.02 0.73 0.19 112.91 115.08 1kpq h THR 30 Ca -0.07 -0.24 -0.03 0.00 0.77 0.00 0.00 66.41 66.84 1kpq h THR 30 Cb 0.60 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 67.10 1kpq h THR 30 CO 0.11 0.13 0.09 -0.07 0.37 0.00 0.00 175.52 176.15 1kpq h LEU 31 N 0.70 0.46 -7.03 2.58 -0.00 0.22 -3.39 115.31 108.86 1kpq h LEU 31 Ca 0.38 -0.06 -0.47 0.00 -0.00 0.00 0.00 57.88 57.73 1kpq h LEU 31 Cb 0.39 -0.12 -0.41 0.00 -0.00 0.00 0.00 40.66 40.52 1kpq h LEU 31 CO -0.27 0.46 -0.75 -0.31 -0.00 0.00 0.00 178.44 177.57 1kpq s TYR 32 N -5.15 0.25 -0.99 1.13 2.02 0.61 -5.02 117.35 110.20 1kpq s TYR 32 Ca -0.08 -0.42 -0.07 0.00 -0.37 0.00 0.00 57.07 56.13 1kpq s TYR 32 Cb 0.16 -0.74 -0.11 0.00 -0.40 0.00 0.00 41.96 40.87 1kpq s TYR 32 CO 0.75 -0.56 2.70 1.63 -1.57 0.00 0.00 175.55 178.50 1kpq n LYS 33 N 5.26 2.66 0.00 -0.62 4.76 -0.96 -3.07 118.16 126.19 1kpq n LYS 33 Ca -0.07 -1.61 0.00 0.00 -2.87 0.00 0.00 58.31 53.76 1kpq n LYS 33 Cb 0.48 -2.46 0.00 0.00 -1.84 0.00 0.00 35.03 31.21 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 3.54 0.00 -4.60 4.39 9.92 -1.26 -5.05 116.55 123.49 1kpq n ASP 34 Ca 0.57 0.00 -0.43 0.00 -0.53 0.00 0.00 54.79 54.40 1kpq n ASP 34 Cb 0.32 0.10 -0.03 0.00 -0.64 0.00 0.00 41.12 40.87 1kpq n ASP 34 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 1kpq s LEU 35 N -4.75 3.49 0.12 0.64 2.01 -1.18 -4.45 118.68 114.55 1kpq s LEU 35 Ca 0.00 1.58 -0.06 0.00 0.01 0.00 0.00 54.13 55.66 1kpq s LEU 35 Cb 0.00 -3.52 -0.06 0.00 0.01 0.00 0.00 46.19 42.63 1kpq s LEU 35 CO 0.00 -1.81 0.37 -0.54 1.01 0.00 0.00 176.35 175.38 1kpq s LYS 36 N 5.94 3.64 0.20 1.70 3.01 0.24 -4.57 119.74 129.90 1kpq s LYS 36 Ca 0.89 -0.04 -0.30 0.00 -1.01 0.00 0.00 55.97 55.51 1kpq s LYS 36 Cb -0.27 -2.89 -0.08 0.00 -1.01 0.00 0.00 37.83 33.57 1kpq s LYS 36 CO 0.34 0.50 1.11 -1.25 0.51 0.00 0.00 175.35 176.56 1kpq s PRO 37 N -2.44 4.60 0.14 -1.68 0.04 -1.26 -1.59 135.00 132.81 1kpq s PRO 37 Ca 0.38 1.75 0.05 0.00 0.04 0.00 0.00 61.00 63.21 1kpq s PRO 37 Cb -0.13 -3.26 -0.04 0.00 0.04 0.00 0.00 34.50 31.11 1kpq s PRO 37 CO 0.23 0.09 -0.11 0.08 0.04 0.00 0.00 177.00 177.33 1kpq s VAL 38 N -0.40 1.17 -0.24 -0.36 1.01 0.61 -4.83 120.40 117.34 1kpq s VAL 38 Ca 0.49 -1.99 -0.02 0.00 0.00 0.00 0.00 61.98 60.45 1kpq s VAL 38 Cb -0.30 -1.77 0.13 0.00 0.00 0.00 0.00 36.38 34.44 1kpq s VAL 38 CO 0.36 -0.70 0.36 -0.22 0.00 0.00 0.00 175.10 174.90 1kpq s LEU 39 N -3.04 -0.57 0.02 3.92 1.98 -1.26 -1.54 118.68 118.18 1kpq s LEU 39 Ca 0.15 0.10 0.03 0.00 -2.89 0.00 0.00 54.13 51.52 1kpq s LEU 39 Cb 0.01 1.01 -0.02 0.00 0.66 0.00 0.00 46.19 47.86 1kpq s LEU 39 CO 0.01 -0.31 -0.10 -0.62 -1.89 0.00 0.00 176.35 173.44 1kpq s ASP 40 N 2.51 1.12 -0.11 3.68 -1.08 -0.01 -4.97 116.67 117.81 1kpq s ASP 40 Ca 0.12 -0.34 -0.22 0.00 -0.52 0.00 0.00 52.55 51.58 1kpq s ASP 40 Cb -0.15 -0.07 -0.03 0.00 -1.46 0.00 0.00 42.92 41.21 1kpq s ASP 40 CO -0.17 -0.00 0.66 -0.94 0.52 0.00 0.00 175.17 175.24 1kpq s SER 41 N -0.83 6.88 -0.21 -0.34 1.04 -1.26 -1.82 113.70 117.16 1kpq s SER 41 Ca -0.01 1.06 -0.05 0.00 0.48 0.00 0.00 55.95 57.44 1kpq s SER 41 Cb -0.06 -2.38 -0.02 0.00 0.10 0.00 0.00 66.02 63.66 1kpq s SER 41 CO 0.00 -0.15 -0.01 -0.47 0.98 0.00 0.00 173.24 173.59 1kpq s TYR 42 N 1.10 3.01 0.91 5.02 5.04 0.74 -4.87 117.35 128.29 1kpq s TYR 42 Ca 0.34 -0.64 -0.17 0.00 -2.44 0.00 0.00 57.07 54.17 1kpq s TYR 42 Cb -0.17 -2.11 -0.12 0.00 0.35 0.00 0.00 41.96 39.91 1kpq s TYR 42 CO 0.15 -0.37 -0.51 1.33 -1.34 0.00 0.00 175.55 174.80 1kpq n VAL 43 N 4.54 0.08 -3.54 3.14 0.24 -1.26 -2.19 118.33 119.34 1kpq n VAL 43 Ca -0.17 -0.46 -0.15 0.00 -2.04 0.00 0.00 64.34 61.52 1kpq n VAL 43 Cb 0.51 -0.11 -0.06 0.00 -1.47 0.00 0.00 33.84 32.72 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 -2.04 -0.55 0.00 6.34 0.08 0.45 -4.69 117.98 117.57 1kpq s PHE 44 Ca 0.46 0.93 0.00 0.00 0.12 0.00 0.00 56.93 58.43 1kpq s PHE 44 Cb -0.24 0.43 0.00 0.00 -0.57 0.00 0.00 43.02 42.64 1kpq s PHE 44 CO 0.78 -0.51 0.00 -1.71 -0.10 0.00 0.00 175.22 173.67 1kpq n ASN 45 N 0.81 -4.49 -0.23 1.36 5.15 -1.26 0.18 115.26 116.78 1kpq n ASN 45 Ca -0.16 0.00 -0.02 0.00 -0.60 0.00 0.00 54.58 53.80 1kpq n ASN 45 Cb 0.57 -2.22 -0.00 0.00 -0.53 0.00 0.00 39.78 37.60 1kpq n ASN 45 CO 0.00 0.00 0.00 -0.67 1.40 0.00 0.00 177.26 177.99 1kpq n ASP 46 N -0.55 -2.13 0.03 1.20 2.03 -1.26 -4.65 116.55 111.22 1kpq n ASP 46 Ca 0.00 0.02 0.00 0.00 0.52 0.00 0.00 54.79 55.33 1kpq n ASP 46 Cb 0.28 -0.98 0.00 0.00 -0.72 0.00 0.00 41.12 39.70 1kpq n ASP 46 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1kpq n GLY 47 N -1.59 -1.57 3.13 0.27 0.00 -0.42 -5.15 105.19 99.85 1kpq n GLY 47 Ca -0.03 0.59 -0.36 0.00 0.00 0.00 0.00 46.02 46.23 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 -2.89 -3.05 -3.48 1.61 7.64 0.47 -4.34 113.62 109.57 1kpq n SER 48 Ca 0.00 -0.00 -0.19 0.00 1.01 0.00 0.00 58.87 59.69 1kpq n SER 48 Cb 0.00 -0.74 -0.12 0.00 -1.01 0.00 0.00 64.21 62.34 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 -1.37 1.54 0.12 6.43 1.04 -1.26 0.17 113.70 120.37 1kpq s SER 49 Ca 0.45 -0.37 -0.06 0.00 0.48 0.00 0.00 55.95 56.45 1kpq s SER 49 Cb -0.03 0.37 -0.06 0.00 0.10 0.00 0.00 66.02 66.41 1kpq s SER 49 CO 0.68 -0.34 0.37 -0.60 0.98 0.00 0.00 173.24 174.33 1kpq s ARG 50 N 2.32 3.64 -0.30 4.02 3.52 -0.93 -4.84 118.95 126.37 1kpq s ARG 50 Ca 0.08 -0.04 -0.20 0.00 -0.13 0.00 0.00 55.73 55.43 1kpq s ARG 50 Cb -0.15 -2.89 -0.01 0.00 -1.56 0.00 0.00 34.95 30.34 1kpq s ARG 50 CO -0.17 0.49 0.64 -1.21 -0.81 0.00 0.00 175.30 174.24 1kpq s GLU 51 N -2.47 3.90 0.08 5.12 8.01 -1.26 -0.19 118.70 131.89 1kpq s GLU 51 Ca 0.39 0.31 0.07 0.00 0.01 0.00 0.00 54.97 55.75 1kpq s GLU 51 Cb -0.12 -3.73 -0.03 0.00 -4.31 0.00 0.00 34.13 25.94 1kpq s GLU 51 CO 0.23 -0.58 -0.18 -0.51 0.01 0.00 0.00 175.26 174.23 1kpq s LEU 52 N 2.63 2.25 0.13 1.80 2.01 -0.75 -4.94 118.68 121.80 1kpq s LEU 52 Ca 0.26 -0.61 0.04 0.00 0.01 0.00 0.00 54.13 53.83 1kpq s LEU 52 Cb -0.15 -0.78 -0.04 0.00 0.01 0.00 0.00 46.19 45.24 1kpq s LEU 52 CO 0.12 0.04 0.13 0.00 1.01 0.00 0.00 176.35 177.65 1kpq s MET 53 N -1.62 2.94 -0.01 1.70 0.23 -1.26 -0.83 119.30 120.44 1kpq s MET 53 Ca 0.04 -0.78 -0.07 0.00 -1.03 0.00 0.00 55.69 53.84 1kpq s MET 53 Cb -0.09 -2.70 0.01 0.00 -1.53 0.00 0.00 34.83 30.51 1kpq s MET 53 CO 0.03 0.52 0.16 0.54 -2.03 0.00 0.00 175.02 174.23 1kpq s ASN 54 N -2.86 -0.04 -0.37 -1.18 4.22 -0.59 -1.52 114.94 112.61 1kpq s ASN 54 Ca 0.31 -0.06 -0.11 0.00 -2.14 0.00 0.00 52.86 50.86 1kpq s ASN 54 Cb -0.11 0.25 0.02 0.00 1.28 0.00 0.00 41.25 42.69 1kpq s ASN 54 CO 0.23 -0.30 0.21 -0.76 -2.04 0.00 0.00 177.10 174.45 1kpq s LEU 55 N -1.03 4.68 -0.08 3.54 1.43 -0.61 -0.29 118.68 126.32 1kpq s LEU 55 Ca -0.11 -0.89 0.00 0.00 -1.03 0.00 0.00 54.13 52.11 1kpq s LEU 55 Cb -0.06 -2.05 -0.03 0.00 0.03 0.00 0.00 46.19 44.09 1kpq s LEU 55 CO 0.01 -0.36 -0.08 -0.89 0.23 0.00 0.00 176.35 175.27 1kpq s THR 56 N 1.59 3.61 -0.68 5.49 2.01 -0.62 -1.36 115.64 125.67 1kpq s THR 56 Ca 0.03 -0.50 0.00 0.00 0.31 0.00 0.00 61.69 61.53 1kpq s THR 56 Cb -0.19 -2.49 0.00 0.00 0.01 0.00 0.00 72.50 69.83 1kpq s THR 56 CO 0.07 0.58 0.00 0.61 -0.69 0.00 0.00 174.62 175.19 1kpq n GLY 57 N 2.54 -0.64 2.92 4.40 0.00 -1.02 0.83 105.19 114.22 1kpq n GLY 57 Ca -0.18 -0.69 -0.11 0.00 0.00 0.00 0.00 46.02 45.04 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 -3.00 0.04 0.15 2.61 -4.23 -1.26 -1.12 115.64 108.82 1kpq s THR 58 Ca 0.00 -0.30 0.07 0.00 -1.18 0.00 0.00 61.69 60.28 1kpq s THR 58 Cb 0.00 -0.11 -0.04 0.00 1.34 0.00 0.00 72.50 73.69 1kpq s THR 58 CO 0.00 -0.17 -0.06 0.27 -0.54 0.00 0.00 174.62 174.12 1kpq s ILE 59 N -0.49 3.47 -0.60 2.99 -4.36 -0.75 -4.68 121.20 116.78 1kpq s ILE 59 Ca -0.05 -1.40 -0.27 0.00 -0.26 0.00 0.00 60.65 58.66 1kpq s ILE 59 Cb -0.03 -2.69 0.01 0.00 1.25 0.00 0.00 42.46 40.99 1kpq s ILE 59 CO -0.00 -0.02 1.53 -2.16 0.24 0.00 0.00 174.94 174.53 1kpq s PRO 60 N -2.61 3.08 -0.43 0.37 0.04 -1.26 -2.21 135.00 131.99 1kpq s PRO 60 Ca 0.24 0.40 0.03 0.00 0.04 0.00 0.00 61.00 61.71 1kpq s PRO 60 Cb -0.10 -4.22 0.12 0.00 0.04 0.00 0.00 34.50 30.34 1kpq s PRO 60 CO 0.16 -2.21 0.18 0.08 0.04 0.00 0.00 177.00 175.25 1kpq s VAL 61 N 6.90 2.02 0.37 -0.36 1.01 -0.40 -4.86 120.40 125.08 1kpq s VAL 61 Ca 0.54 -2.66 -0.25 0.00 0.00 0.00 0.00 61.98 59.61 1kpq s VAL 61 Cb -0.11 -2.44 -0.09 0.00 0.00 0.00 0.00 36.38 33.74 1kpq s VAL 61 CO 0.22 -0.76 1.06 -2.16 0.00 0.00 0.00 175.10 173.47 1kpq s PRO 62 N 0.39 4.26 -0.01 2.72 0.04 -1.26 -1.90 135.00 139.25 1kpq s PRO 62 Ca 0.15 1.59 0.00 0.00 0.04 0.00 0.00 61.00 62.78 1kpq s PRO 62 Cb -0.23 -2.68 0.01 0.00 0.04 0.00 0.00 34.50 31.63 1kpq s PRO 62 CO -0.05 -0.08 0.32 2.48 0.04 0.00 0.00 177.00 179.72 1kpq n TYR 63 N 0.20 -0.04 -2.15 0.56 4.11 -0.99 -4.84 117.16 114.01 1kpq n TYR 63 Ca 0.04 -0.04 -0.03 0.00 -0.00 0.00 0.00 57.90 57.87 1kpq n TYR 63 Cb 0.48 0.45 0.01 0.00 -0.00 0.00 0.00 39.34 40.28 1kpq n TYR 63 CO 0.00 0.00 0.00 2.89 -0.00 0.00 0.00 176.86 179.75 1kpq n ARG 64 N -0.03 0.36 -0.21 -3.48 -4.01 -1.26 -4.94 116.66 103.08 1kpq n ARG 64 Ca -0.01 -0.65 0.00 0.00 -1.04 0.00 0.00 57.85 56.15 1kpq n ARG 64 Cb 0.41 0.39 0.00 0.00 -3.04 0.00 0.00 32.46 30.22 1kpq n ARG 64 CO 0.00 0.00 0.00 0.41 -3.04 0.00 0.00 177.63 175.00 1kpq n GLY 65 N -0.41 1.83 1.72 2.89 0.00 -1.26 -4.95 105.19 105.01 1kpq n GLY 65 Ca -0.14 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.70 -4.87 1.61 3.02 -1.26 -5.16 115.26 107.90 1kpq n ASN 66 Ca 0.00 -1.96 -0.36 0.00 -0.03 0.00 0.00 54.58 52.22 1kpq n ASN 66 Cb 0.00 1.30 -0.06 0.00 -0.61 0.00 0.00 39.78 40.41 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 -2.63 5.30 0.30 3.41 2.01 -1.26 -2.36 115.64 120.42 1kpq s THR 67 Ca 0.15 0.38 0.08 0.00 0.31 0.00 0.00 61.69 62.61 1kpq s THR 67 Cb -0.01 -3.55 -0.04 0.00 0.01 0.00 0.00 72.50 68.92 1kpq s THR 67 CO 0.11 0.52 0.11 -0.47 -0.69 0.00 0.00 174.62 174.19 1kpq s TYR 68 N -1.14 2.76 -0.92 4.92 5.04 -0.80 -4.85 117.35 122.37 1kpq s TYR 68 Ca 0.22 -0.29 -0.05 0.00 -2.44 0.00 0.00 57.07 54.51 1kpq s TYR 68 Cb -0.14 -1.47 0.23 0.00 0.35 0.00 0.00 41.96 40.93 1kpq s TYR 68 CO 0.11 0.45 0.83 -0.80 -1.34 0.00 0.00 175.55 174.80 1kpq s ASN 69 N -3.80 6.34 -0.30 4.32 -0.87 -1.26 -1.28 114.94 118.10 1kpq s ASN 69 Ca 0.35 -3.51 -0.29 0.00 -1.57 0.00 0.00 52.86 47.84 1kpq s ASN 69 Cb -0.05 -2.01 -0.00 0.00 -0.02 0.00 0.00 41.25 39.17 1kpq s ASN 69 CO 0.22 -0.26 1.39 -0.63 -2.57 0.00 0.00 177.10 175.25 1kpq s ILE 70 N -1.06 4.00 0.08 0.60 -1.09 -0.94 -4.79 121.20 118.00 1kpq s ILE 70 Ca 0.26 1.11 -0.30 0.00 -2.23 0.00 0.00 60.65 59.49 1kpq s ILE 70 Cb -0.10 -4.05 -0.06 0.00 -1.58 0.00 0.00 42.46 36.67 1kpq s ILE 70 CO -0.10 -0.47 1.16 -2.16 -1.23 0.00 0.00 174.94 172.15 1kpq s PRO 71 N 4.40 4.47 0.08 2.79 0.04 -1.26 -1.81 135.00 143.71 1kpq s PRO 71 Ca 0.61 1.73 0.02 0.00 0.04 0.00 0.00 61.00 63.40 1kpq s PRO 71 Cb -0.18 -3.34 -0.04 0.00 0.04 0.00 0.00 34.50 30.98 1kpq s PRO 71 CO 0.26 -0.19 -0.07 0.96 0.04 0.00 0.00 177.00 178.00 1kpq s ILE 72 N 0.84 0.65 0.00 0.56 -4.36 -0.28 -3.24 121.20 115.36 1kpq s ILE 72 Ca 0.57 -1.68 0.01 0.00 -0.26 0.00 0.00 60.65 59.29 1kpq s ILE 72 Cb -0.29 -1.37 -0.01 0.00 1.25 0.00 0.00 42.46 42.05 1kpq s ILE 72 CO 0.30 -0.73 -0.04 0.00 0.24 0.00 0.00 174.94 174.71 1kpq s LEU 74 N -0.26 2.26 -0.02 0.00 0.20 -0.47 -1.54 118.68 118.85 1kpq s LEU 74 Ca 0.00 -0.65 0.07 0.00 0.69 0.00 0.00 54.13 54.25 1kpq s LEU 74 Cb -0.03 -0.98 -0.02 0.00 -0.43 0.00 0.00 46.19 44.74 1kpq s LEU 74 CO -0.00 0.11 -0.24 0.26 -0.29 0.00 0.00 176.35 176.19 1kpq s TRP 75 N -1.03 2.20 0.32 5.38 0.52 -0.98 -1.58 118.94 123.78 1kpq s TRP 75 Ca 0.08 -0.44 0.00 0.00 0.02 0.00 0.00 56.10 55.76 1kpq s TRP 75 Cb -0.10 -1.42 -0.00 0.00 -1.15 0.00 0.00 33.47 30.80 1kpq s TRP 75 CO 0.04 -0.05 0.01 1.28 0.02 0.00 0.00 176.95 178.24 1kpq n LEU 76 N 2.52 0.00 -4.01 2.99 4.32 -0.58 -1.75 117.00 120.50 1kpq n LEU 76 Ca -0.16 -2.04 -0.11 0.00 -0.02 0.00 0.00 56.01 53.68 1kpq n LEU 76 Cb 0.52 0.25 -0.04 0.00 -1.62 0.00 0.00 43.42 42.52 1kpq n LEU 76 CO 0.23 -0.29 0.19 -1.48 -1.22 0.00 0.00 177.39 174.82 1kpq s LEU 77 N 0.00 0.49 0.11 2.23 -0.00 -1.26 -4.58 118.68 115.67 1kpq s LEU 77 Ca 0.01 -1.10 -0.04 0.00 -0.00 0.00 0.00 54.13 52.99 1kpq s LEU 77 Cb 0.00 1.75 -0.16 0.00 -0.00 0.00 0.00 46.19 47.78 1kpq s LEU 77 CO 0.01 -1.22 1.24 0.44 -0.00 0.00 0.00 176.35 176.82 1kpq h ASP 78 N 2.20 0.50 0.00 1.48 5.19 -1.92 -3.46 116.42 120.41 1kpq h ASP 78 Ca -0.27 -0.44 0.00 0.00 -0.62 0.00 0.00 57.03 55.69 1kpq h ASP 78 Cb 1.25 -0.16 0.00 0.00 0.18 0.00 0.00 39.33 40.60 1kpq h ASP 78 CO 0.37 1.28 0.00 1.07 -3.12 0.00 0.00 179.24 178.84 1kpq n THR 79 N -3.67 0.00 -4.39 0.35 5.66 -1.26 -2.02 114.28 108.95 1kpq n THR 79 Ca -0.07 0.00 -0.20 0.00 -3.05 0.00 0.00 64.05 60.73 1kpq n THR 79 Cb 0.91 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.58 1kpq n THR 79 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1kpq s TYR 80 N 0.00 1.80 -0.07 1.09 1.13 -1.26 -3.13 117.35 116.90 1kpq s TYR 80 Ca 0.00 -0.77 -0.19 0.00 -1.41 0.00 0.00 57.07 54.70 1kpq s TYR 80 Cb 0.00 -1.03 -0.14 0.00 -1.10 0.00 0.00 41.96 39.69 1kpq s TYR 80 CO 0.00 0.17 0.70 -1.00 -2.51 0.00 0.00 175.55 172.91 1kpq h PRO 81 N 2.36 -0.15 -6.52 -3.49 0.13 -2.00 -3.47 132.00 118.85 1kpq h PRO 81 Ca -0.39 0.01 -0.56 0.00 -0.87 0.00 0.00 66.00 64.19 1kpq h PRO 81 Cb 1.23 0.04 -0.06 0.00 0.13 0.00 0.00 31.00 32.33 1kpq h PRO 81 CO 0.66 0.29 1.05 0.71 -0.23 0.00 0.00 178.00 180.48 1kpq s TYR 82 N -2.91 2.45 0.22 1.56 2.02 -1.26 -4.89 117.35 114.54 1kpq s TYR 82 Ca -0.11 0.58 -0.11 0.00 -0.37 0.00 0.00 57.07 57.06 1kpq s TYR 82 Cb -0.00 -4.39 0.31 0.00 -0.40 0.00 0.00 41.96 37.48 1kpq s TYR 82 CO 0.42 -1.82 1.65 -0.97 -1.57 0.00 0.00 175.55 173.26 1kpq h ASN 83 N 10.48 -0.39 -4.03 2.29 -0.73 -1.89 -3.41 115.58 117.91 1kpq h ASN 83 Ca -0.26 0.17 -0.48 0.00 1.87 0.00 0.00 56.30 57.61 1kpq h ASN 83 Cb 1.09 0.32 0.02 0.00 0.27 0.00 0.00 38.32 40.02 1kpq h ASN 83 CO 1.14 -0.16 0.40 -2.16 -0.37 0.00 0.00 177.43 176.28 1kpq s PRO 84 N -6.17 3.94 0.81 6.67 0.04 -1.26 -4.76 135.00 134.27 1kpq s PRO 84 Ca -0.14 1.43 -0.12 0.00 0.04 0.00 0.00 61.00 62.22 1kpq s PRO 84 Cb 0.20 -2.28 0.08 0.00 0.04 0.00 0.00 34.50 32.54 1kpq s PRO 84 CO 0.74 -0.32 1.10 -1.25 0.04 0.00 0.00 177.00 177.31 1kpq s PRO 85 N -2.93 2.00 -0.03 0.56 0.04 -1.26 -4.92 135.00 128.45 1kpq s PRO 85 Ca 0.63 0.61 -0.03 0.00 0.04 0.00 0.00 61.00 62.26 1kpq s PRO 85 Cb -0.19 -1.91 -0.04 0.00 0.04 0.00 0.00 34.50 32.40 1kpq s PRO 85 CO 0.23 -1.67 0.13 0.42 0.04 0.00 0.00 177.00 176.15 1kpq s ILE 86 N -3.17 5.12 -0.10 0.56 1.09 -0.72 -4.96 121.20 119.03 1kpq s ILE 86 Ca 0.61 -0.19 -0.16 0.00 -1.10 0.00 0.00 60.65 59.81 1kpq s ILE 86 Cb -0.14 -3.33 -0.05 0.00 -1.06 0.00 0.00 42.46 37.88 1kpq s ILE 86 CO 0.54 0.41 0.42 0.00 -0.10 0.00 0.00 174.94 176.21 1kpq s PHE 88 N 0.25 0.67 0.23 0.00 2.19 -0.59 -2.49 117.98 118.25 1kpq s PHE 88 Ca 0.23 -1.14 0.11 0.00 0.33 0.00 0.00 56.93 56.46 1kpq s PHE 88 Cb -0.15 -0.43 -0.05 0.00 -1.31 0.00 0.00 43.02 41.08 1kpq s PHE 88 CO 0.09 -0.44 -0.21 0.14 1.83 0.00 0.00 175.22 176.63 1kpq s VAL 89 N -3.98 2.33 -0.42 3.12 -7.23 0.99 -1.87 120.40 113.35 1kpq s VAL 89 Ca 0.14 -2.21 0.02 0.00 -1.81 0.00 0.00 61.98 58.12 1kpq s VAL 89 Cb 0.08 -2.18 0.13 0.00 0.56 0.00 0.00 36.38 34.97 1kpq s VAL 89 CO -0.05 -0.30 0.21 -0.75 -0.31 0.00 0.00 175.10 173.91 1kpq s LYS 90 N -3.13 1.27 0.69 4.82 2.20 -1.20 -4.72 119.74 119.66 1kpq s LYS 90 Ca 0.25 -1.92 -0.11 0.00 -0.36 0.00 0.00 55.97 53.82 1kpq s LYS 90 Cb -0.06 -2.39 0.00 0.00 -1.51 0.00 0.00 37.83 33.88 1kpq s LYS 90 CO 0.12 -1.13 1.06 -1.25 -0.36 0.00 0.00 175.35 173.79 1kpq s PRO 91 N 0.49 2.95 0.00 4.03 0.04 -1.26 -4.61 135.00 136.64 1kpq s PRO 91 Ca 0.16 1.00 0.00 0.00 0.04 0.00 0.00 61.00 62.20 1kpq s PRO 91 Cb -0.24 -1.99 0.00 0.00 0.04 0.00 0.00 34.50 32.31 1kpq s PRO 91 CO -0.03 -1.09 0.00 0.25 0.04 0.00 0.00 177.00 176.17 1kpq n THR 92 N -3.02 0.00 -0.11 1.26 -2.24 -1.26 -5.08 114.28 103.83 1kpq n THR 92 Ca 0.08 0.00 -0.19 0.00 -2.27 0.00 0.00 64.05 61.67 1kpq n THR 92 Cb 0.53 -0.18 -0.09 0.00 -2.10 0.00 0.00 70.33 68.49 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 0.00 1.99 0.31 3.42 7.64 -1.26 -4.63 113.62 121.10 1kpq n SER 93 Ca 0.00 0.07 -0.17 0.00 1.01 0.00 0.00 58.87 59.78 1kpq n SER 93 Cb 0.00 -0.49 -0.08 0.00 -1.01 0.00 0.00 64.21 62.62 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 -0.39 -0.74 -2.79 6.43 0.87 -2.03 -3.44 113.55 111.47 1kpq h SER 94 Ca -0.52 0.04 -0.20 0.00 -1.23 0.00 0.00 61.79 59.88 1kpq h SER 94 Cb 1.62 0.21 0.08 0.00 -0.44 0.00 0.00 62.40 63.87 1kpq h SER 94 CO -0.20 -0.49 0.18 0.23 -0.53 0.00 0.00 176.83 176.01 1kpq n MET 95 N -5.45 -0.82 0.00 2.24 2.00 -1.26 -5.01 117.12 108.82 1kpq n MET 95 Ca -0.12 -0.95 0.00 0.00 0.00 0.00 0.00 57.70 56.63 1kpq n MET 95 Cb 0.34 -0.66 0.00 0.00 0.00 0.00 0.00 33.22 32.90 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 -2.98 0.00 -3.53 2.03 5.66 -0.82 -4.67 114.28 109.97 1kpq n THR 96 Ca 0.08 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 60.79 1kpq n THR 96 Cb 0.27 0.00 -0.12 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 -0.10 0.53 -0.96 1.09 2.07 -1.20 -4.09 121.20 118.54 1kpq s ILE 97 Ca 0.00 -2.03 -0.25 0.00 -1.41 0.00 0.00 60.65 56.96 1kpq s ILE 97 Cb 0.00 -1.38 -0.13 0.00 0.13 0.00 0.00 42.46 41.08 1kpq s ILE 97 CO 0.00 -0.98 2.14 -0.75 -1.91 0.00 0.00 174.94 173.44 1kpq s LYS 98 N 0.78 1.90 0.21 3.50 2.36 0.49 -4.88 119.74 124.10 1kpq s LYS 98 Ca 0.19 -0.21 -0.28 0.00 -2.55 0.00 0.00 55.97 53.12 1kpq s LYS 98 Cb -0.21 -4.98 -0.17 0.00 -1.05 0.00 0.00 37.83 31.42 1kpq s LYS 98 CO -0.01 -4.34 0.59 0.25 1.55 0.00 0.00 175.35 173.40 1kpq n THR 99 N 8.44 1.97 -3.37 3.43 -2.24 -1.26 -4.84 114.28 116.42 1kpq n THR 99 Ca 0.43 -0.49 0.00 0.00 -2.27 0.00 0.00 64.05 61.72 1kpq n THR 99 Cb 0.46 -0.13 0.00 0.00 -2.10 0.00 0.00 70.33 68.56 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 1.89 4.99 0.12 3.38 0.00 0.30 -4.95 105.19 110.93 1kpq n GLY 100 Ca 0.17 -1.59 -0.02 0.00 0.00 0.00 0.00 46.02 44.58 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 0.00 0.00 1.61 1.57 -1.93 -3.31 116.57 114.51 1kpq h LYS 101 Ca 0.00 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 58.61 1kpq h LYS 101 Cb 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 1kpq h LYS 101 CO 0.00 0.71 -1.69 -2.39 -0.57 0.00 0.00 179.45 175.50 1kpq n HIS 102 N -3.60 0.00 -2.65 -1.35 1.44 -1.25 -4.77 115.22 103.03 1kpq n HIS 102 Ca -0.01 0.00 -0.42 0.00 -2.01 0.00 0.00 57.72 55.29 1kpq n HIS 102 Cb 0.71 -0.48 -0.03 0.00 0.12 0.00 0.00 29.99 30.30 1kpq n HIS 102 CO 0.00 0.00 0.00 0.08 -2.81 0.00 0.00 176.34 173.61 1kpq s VAL 103 N -2.31 3.95 1.07 0.61 1.01 -1.25 0.19 120.40 123.66 1kpq s VAL 103 Ca -0.05 0.02 -0.18 0.00 0.00 0.00 0.00 61.98 61.76 1kpq s VAL 103 Cb 0.04 -4.86 0.26 0.00 0.00 0.00 0.00 36.38 31.81 1kpq s VAL 103 CO 0.43 -1.74 1.17 0.47 0.00 0.00 0.00 175.10 175.44 1kpq n ASP 104 N 8.76 -1.00 -0.05 3.32 8.00 -0.73 -0.54 116.55 134.31 1kpq n ASP 104 Ca 0.04 -1.31 0.15 0.00 0.71 0.00 0.00 54.79 54.39 1kpq n ASP 104 Cb 0.48 -0.98 0.79 0.00 -0.02 0.00 0.00 41.12 41.39 1kpq n ASP 104 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1kpq n ALA 105 N -4.33 2.63 -0.84 2.24 0.00 -1.26 -2.69 120.51 116.26 1kpq n ALA 105 Ca -0.20 -0.21 0.08 0.00 0.00 0.00 0.00 53.44 53.11 1kpq n ALA 105 Cb 0.56 -1.45 0.26 0.00 0.00 0.00 0.00 19.45 18.82 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 -1.01 3.88 -3.52 0.00 5.03 -1.26 -4.94 115.26 113.44 1kpq n ASN 106 Ca 0.19 -2.82 -0.25 0.00 0.87 0.00 0.00 54.58 52.56 1kpq n ASN 106 Cb 0.20 -0.50 0.05 0.00 -1.02 0.00 0.00 39.78 38.51 1kpq n ASN 106 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1kpq n GLY 107 N -0.20 -0.53 3.55 7.41 0.00 -1.10 -4.83 105.19 109.50 1kpq n GLY 107 Ca 0.20 0.20 -0.34 0.00 0.00 0.00 0.00 46.02 46.08 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 -6.22 3.52 -0.76 1.61 2.47 -1.26 -0.01 119.74 119.09 1kpq s LYS 108 Ca 0.53 -0.48 -0.27 0.00 -1.56 0.00 0.00 55.97 54.19 1kpq s LYS 108 Cb -0.24 -2.90 0.03 0.00 -1.46 0.00 0.00 37.83 33.26 1kpq s LYS 108 CO 0.65 0.36 1.28 0.42 0.16 0.00 0.00 175.35 178.22 1kpq s ILE 109 N 0.05 3.76 -1.00 5.43 -1.09 -1.04 -1.78 121.20 125.54 1kpq s ILE 109 Ca 0.01 0.29 -0.13 0.00 -2.23 0.00 0.00 60.65 58.59 1kpq s ILE 109 Cb -0.13 -4.92 0.22 0.00 -1.58 0.00 0.00 42.46 36.05 1kpq s ILE 109 CO 0.02 -1.85 1.03 -0.31 -1.23 0.00 0.00 174.94 172.61 1kpq s TYR 110 N 5.61 3.83 -0.42 3.97 1.51 0.50 -4.72 117.35 127.62 1kpq s TYR 110 Ca 0.35 -2.18 -0.15 0.00 -1.01 0.00 0.00 57.07 54.08 1kpq s TYR 110 Cb -0.08 -3.96 0.03 0.00 -0.11 0.00 0.00 41.96 37.85 1kpq s TYR 110 CO 0.13 -1.10 0.32 -0.51 -1.11 0.00 0.00 175.55 173.28 1kpq s LEU 111 N 0.19 5.21 0.00 -1.29 1.43 -1.26 -3.96 118.68 119.00 1kpq s LEU 111 Ca 0.28 -1.02 0.23 0.00 -1.03 0.00 0.00 54.13 52.58 1kpq s LEU 111 Cb -0.08 -2.15 1.16 0.00 0.03 0.00 0.00 46.19 45.14 1kpq s LEU 111 CO -0.07 -0.49 1.74 -0.81 0.23 0.00 0.00 176.35 176.94 1kpq n PRO 112 N 5.15 0.34 -0.06 1.29 -0.04 -1.26 -1.69 135.00 138.73 1kpq n PRO 112 Ca -0.11 0.07 -0.07 0.00 -0.04 0.00 0.00 63.50 63.34 1kpq n PRO 112 Cb 0.46 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.36 1kpq n PRO 112 CO 0.00 0.00 0.00 -0.92 -0.04 0.00 0.00 175.50 174.54 1kpq h TYR 113 N 0.00 0.00 -0.00 0.54 3.20 -2.00 -3.29 116.97 115.43 1kpq h TYR 113 Ca 0.00 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.87 1kpq h TYR 113 Cb 0.20 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.47 1kpq h TYR 113 CO 0.00 0.49 -0.06 1.47 -1.64 0.00 0.00 178.16 178.43 1kpq n LEU 114 N -4.67 0.13 -0.05 2.82 -0.00 -1.22 -3.46 117.00 110.54 1kpq n LEU 114 Ca -0.07 0.27 -0.13 0.00 -0.00 0.00 0.00 56.01 56.08 1kpq n LEU 114 Cb 0.26 -0.32 -0.07 0.00 -0.00 0.00 0.00 43.42 43.28 1kpq n LEU 114 CO 0.15 0.03 0.58 -0.74 -0.00 0.00 0.00 177.39 177.41 1kpq h HIS 115 N 0.11 0.42 -0.23 1.47 2.76 -1.44 -2.83 115.15 115.41 1kpq h HIS 115 Ca 0.00 -0.13 0.00 0.00 -2.20 0.00 0.00 60.37 58.04 1kpq h HIS 115 Cb 0.38 -0.08 0.00 0.00 1.55 0.00 0.00 27.41 29.25 1kpq h HIS 115 CO 0.00 0.77 0.00 -0.85 -1.30 0.00 0.00 177.93 176.55 1kpq n GLU 116 N -4.55 1.54 -4.24 5.26 -0.00 -1.22 -4.81 120.64 112.62 1kpq n GLU 116 Ca -0.07 -0.85 -0.18 0.00 -0.00 0.00 0.00 57.16 56.07 1kpq n GLU 116 Cb 0.38 -1.19 -0.11 0.00 -0.00 0.00 0.00 31.44 30.52 1kpq n GLU 116 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.13 176.67 1kpq s TRP 117 N -1.69 1.40 -0.30 -1.84 -0.00 -1.07 -5.11 118.94 110.34 1kpq s TRP 117 Ca 0.16 -0.56 -0.05 0.00 -0.00 0.00 0.00 56.10 55.65 1kpq s TRP 117 Cb 0.08 -0.73 0.19 0.00 -0.00 0.00 0.00 33.47 33.01 1kpq s TRP 117 CO 0.11 0.15 0.82 -1.59 -0.00 0.00 0.00 176.95 176.44 1kpq s LYS 118 N -2.71 0.37 0.48 5.86 0.00 -1.26 -4.79 119.74 117.69 1kpq s LYS 118 Ca 0.09 0.51 0.00 0.00 0.00 0.00 0.00 55.97 56.57 1kpq s LYS 118 Cb -0.05 0.26 0.00 0.00 0.00 0.00 0.00 37.83 38.05 1kpq s LYS 118 CO 0.03 -0.54 0.00 0.72 0.00 0.00 0.00 175.35 175.56 1kpq n HIS 119 N 5.36 -3.33 -0.01 1.78 8.25 -0.72 -4.91 115.22 121.64 1kpq n HIS 119 Ca 0.02 1.79 -0.12 0.00 -0.26 0.00 0.00 57.72 59.15 1kpq n HIS 119 Cb 0.54 -3.03 -0.09 0.00 1.12 0.00 0.00 29.99 28.52 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 -1.23 -0.08 -0.64 -0.41 0.13 -2.05 -3.40 132.00 124.32 1kpq h PRO 120 Ca -0.12 0.01 0.13 0.00 -0.87 0.00 0.00 66.00 65.14 1kpq h PRO 120 Cb 1.20 0.02 -0.12 0.00 0.13 0.00 0.00 31.00 32.22 1kpq h PRO 120 CO 0.05 0.52 -0.17 1.96 -0.23 0.00 0.00 178.00 180.14 1kpq h GLN 121 N -0.83 -0.01 -5.38 0.86 4.20 -2.03 -3.35 115.11 108.57 1kpq h GLN 121 Ca -0.01 0.00 -0.31 0.00 0.06 0.00 0.00 58.65 58.40 1kpq h GLN 121 Cb 0.63 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.40 1kpq h GLN 121 CO 0.01 -0.00 1.16 0.45 -0.67 0.00 0.00 178.83 179.78 1kpq n SER 122 N -5.44 1.51 -2.46 1.46 2.88 -1.26 -4.03 113.62 106.29 1kpq n SER 122 Ca 0.08 -0.75 -0.11 0.00 -1.33 0.00 0.00 58.87 56.76 1kpq n SER 122 Cb 0.33 -1.42 -0.02 0.00 -0.75 0.00 0.00 64.21 62.35 1kpq n SER 122 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1kpq n ASP 123 N 15.15 -0.97 -0.34 -3.46 8.00 -1.26 -1.75 116.55 131.92 1kpq n ASP 123 Ca 0.47 -2.38 0.21 0.00 0.71 0.00 0.00 54.79 53.80 1kpq n ASP 123 Cb 0.40 1.82 0.45 0.00 -0.02 0.00 0.00 41.12 43.78 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 0.55 0.52 0.64 4.07 -1.95 1.59 115.31 120.73 1kpq h LEU 124 Ca -0.20 0.11 -0.03 0.00 0.08 0.00 0.00 57.88 57.85 1kpq h LEU 124 Cb 0.86 0.03 0.01 0.00 1.08 0.00 0.00 40.66 42.64 1kpq h LEU 124 CO 0.27 0.08 -0.25 -0.07 -1.08 0.00 0.00 178.44 177.39 1kpq h LEU 125 N 0.47 -0.59 -1.65 1.67 4.07 -1.95 -0.35 115.31 116.98 1kpq h LEU 125 Ca 0.63 0.02 0.00 0.00 0.08 0.00 0.00 57.88 58.61 1kpq h LEU 125 Cb 1.42 0.15 0.00 0.00 1.08 0.00 0.00 40.66 43.31 1kpq h LEU 125 CO -0.39 -0.18 0.02 1.23 -1.08 0.00 0.00 178.44 178.04 1kpq h GLY 126 N -1.18 0.00 0.00 0.83 0.00 -1.31 -1.53 103.07 99.87 1kpq h GLY 126 Ca -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.22 1kpq h GLY 126 CO 0.12 0.00 -0.29 1.41 0.00 0.00 0.00 176.54 177.78 1kpq h LEU 127 N 0.00 0.00 -1.90 3.11 3.38 0.24 -3.25 115.31 116.89 1kpq h LEU 127 Ca 0.00 -0.51 0.00 0.00 0.09 0.00 0.00 57.88 57.46 1kpq h LEU 127 Cb 0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.78 1kpq h LEU 127 CO 0.00 0.92 0.04 0.40 0.09 0.00 0.00 178.44 179.89 1kpq h ILE 128 N -1.00 0.00 0.47 1.22 1.08 -0.31 -2.20 117.51 116.77 1kpq h ILE 128 Ca -0.06 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.38 1kpq h ILE 128 Cb 0.72 0.63 0.00 0.00 -3.07 0.00 0.00 36.82 35.10 1kpq h ILE 128 CO -0.04 0.00 -0.23 -0.61 -0.69 0.00 0.00 178.15 176.59 1kpq h GLN 129 N 0.00 -0.61 -0.93 2.37 4.15 -1.37 -0.86 115.11 117.87 1kpq h GLN 129 Ca 0.00 0.04 0.27 0.00 0.77 0.00 0.00 58.65 59.73 1kpq h GLN 129 Cb 0.07 0.14 -0.15 0.00 0.21 0.00 0.00 27.48 27.75 1kpq h GLN 129 CO 0.00 -0.37 0.33 -0.24 -1.93 0.00 0.00 178.83 176.61 1kpq h VAL 130 N -1.14 0.27 0.27 2.39 3.04 -1.43 0.17 116.25 119.83 1kpq h VAL 130 Ca -0.06 -0.07 -0.01 0.00 -1.01 0.00 0.00 66.70 65.54 1kpq h VAL 130 Cb 0.52 0.04 0.00 0.00 -2.01 0.00 0.00 31.29 29.84 1kpq h VAL 130 CO 0.11 0.04 -0.13 0.24 -1.01 0.00 0.00 177.57 176.81 1kpq h MET 131 N 0.22 -0.35 -1.45 4.17 2.86 -1.53 1.78 114.93 120.63 1kpq h MET 131 Ca 0.62 0.02 0.42 0.00 -2.06 0.00 0.00 59.70 58.71 1kpq h MET 131 Cb 1.33 0.08 -0.07 0.00 0.06 0.00 0.00 31.60 33.00 1kpq h MET 131 CO -0.67 -0.08 1.02 0.82 1.06 0.00 0.00 176.91 179.07 1kpq h ILE 132 N -0.61 0.25 0.00 -1.22 2.04 0.78 1.52 117.51 120.27 1kpq h ILE 132 Ca -0.04 -0.01 0.00 0.00 1.00 0.00 0.00 64.86 65.81 1kpq h ILE 132 Cb 0.44 0.21 0.00 0.00 -0.74 0.00 0.00 36.82 36.73 1kpq h ILE 132 CO 0.06 0.01 -0.45 0.52 0.00 0.00 0.00 178.15 178.29 1kpq n VAL 133 N -4.20 0.97 -0.32 1.67 0.31 -0.52 -1.10 118.33 115.14 1kpq n VAL 133 Ca 0.33 0.29 0.22 0.00 -0.01 0.00 0.00 64.34 65.17 1kpq n VAL 133 Cb 1.49 -2.09 0.43 0.00 -0.91 0.00 0.00 33.84 32.75 1kpq n VAL 133 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 1kpq h VAL 134 N -0.67 0.11 0.00 2.52 2.07 0.35 0.88 116.25 121.50 1kpq h VAL 134 Ca 0.00 -0.03 -0.29 0.00 0.82 0.00 0.00 66.70 67.20 1kpq h VAL 134 Cb 0.45 0.01 -0.05 0.00 -1.52 0.00 0.00 31.29 30.18 1kpq h VAL 134 CO 0.00 0.02 -1.64 -0.26 0.02 0.00 0.00 177.57 175.71 1kpq h PHE 135 N 0.09 0.02 0.00 1.57 -1.00 0.20 -3.02 116.94 114.80 1kpq h PHE 135 Ca 0.70 -0.01 -0.02 0.00 2.81 0.00 0.00 57.97 61.45 1kpq h PHE 135 Cb 1.65 -0.00 -0.00 0.00 3.61 0.00 0.00 35.95 41.21 1kpq h PHE 135 CO -0.20 1.02 -0.08 0.78 -1.61 0.00 0.00 178.31 178.22 1kpq h GLY 136 N 3.39 0.00 0.00 -1.45 0.00 0.21 -3.06 103.07 102.15 1kpq h GLY 136 Ca -0.26 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 46.97 1kpq h GLY 136 CO 0.09 0.00 -0.70 -1.80 0.00 0.00 0.00 176.54 174.12 1kpq h ASP 137 N 0.00 0.00 -2.68 0.19 3.58 -0.06 -3.44 116.42 114.01 1kpq h ASP 137 Ca -0.00 -0.33 -0.19 0.00 0.42 0.00 0.00 57.03 56.93 1kpq h ASP 137 Cb 0.16 0.00 -0.31 0.00 1.72 0.00 0.00 39.33 40.90 1kpq h ASP 137 CO 0.01 1.06 -0.49 -1.61 -2.88 0.00 0.00 179.24 175.33 1kpq s GLU 138 N -2.21 0.21 0.39 0.28 2.02 -1.14 -5.01 118.70 113.24 1kpq s GLU 138 Ca -0.19 0.78 -0.25 0.00 0.02 0.00 0.00 54.97 55.33 1kpq s GLU 138 Cb 0.03 -0.04 -0.09 0.00 0.10 0.00 0.00 34.13 34.13 1kpq s GLU 138 CO 0.41 -0.33 1.07 -1.25 0.02 0.00 0.00 175.26 175.18 1kpq s PRO 139 N 2.47 4.18 0.37 0.39 0.04 -1.20 -4.17 135.00 137.09 1kpq s PRO 139 Ca 0.02 1.57 0.20 0.00 0.04 0.00 0.00 61.00 62.83 1kpq s PRO 139 Cb -0.12 -2.60 0.52 0.00 0.04 0.00 0.00 34.50 32.33 1kpq s PRO 139 CO -0.10 -0.14 1.65 -1.00 0.04 0.00 0.00 177.00 177.45 1kpq h PRO 140 N 2.60 0.00 -0.44 0.56 0.13 -1.90 -3.19 132.00 129.76 1kpq h PRO 140 Ca -0.48 0.00 0.08 0.00 -0.87 0.00 0.00 66.00 64.73 1kpq h PRO 140 Cb 1.22 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.28 1kpq h PRO 140 CO 0.63 0.33 0.03 -0.24 -0.23 0.00 0.00 178.00 178.52 1kpq h VAL 141 N 0.00 0.69 0.00 1.56 3.04 -1.91 1.43 116.25 121.06 1kpq h VAL 141 Ca -0.00 -0.05 0.00 0.00 -1.01 0.00 0.00 66.70 65.64 1kpq h VAL 141 Cb 1.03 0.54 0.00 0.00 -2.01 0.00 0.00 31.29 30.85 1kpq h VAL 141 CO 0.04 0.03 0.00 0.33 -1.01 0.00 0.00 177.57 176.96 1kpq n PHE 142 N -5.18 0.00 -0.81 3.17 7.35 -1.21 -1.94 117.46 118.85 1kpq n PHE 142 Ca 0.04 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.73 1kpq n PHE 142 Cb 0.23 0.02 0.00 0.00 0.35 0.00 0.00 39.48 40.08 1kpq n PHE 142 CO 0.00 0.00 0.00 0.45 -0.76 0.00 0.00 176.76 176.45 1kpq n SER 143 N -0.39 -1.19 -3.82 -2.13 2.88 -1.26 -4.26 113.62 103.46 1kpq n SER 143 Ca 0.00 0.00 -0.29 0.00 -1.33 0.00 0.00 58.87 57.25 1kpq n SER 143 Cb 0.00 -0.28 -0.13 0.00 -0.75 0.00 0.00 64.21 63.05 1kpq n SER 143 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 1kpq s ARG 144 N -1.81 1.89 0.00 -1.46 0.52 -1.26 -4.94 118.95 111.89 1kpq s ARG 144 Ca 0.00 -2.70 0.24 0.00 -0.52 0.00 0.00 55.73 52.74 1kpq s ARG 144 Cb 0.00 -2.94 1.41 0.00 0.52 0.00 0.00 34.95 33.94 1kpq s ARG 144 CO 0.00 -1.22 1.78 -0.35 0.02 0.00 0.00 175.30 175.53