#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kpq n VAL 3 N 0.00 0.00 0.00 0.00 0.31 -1.26 -4.75 118.33 112.63 1kpq n VAL 3 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1kpq n VAL 3 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 1kpq n VAL 3 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1kpq n SER 4 N 1.99 -0.92 -0.26 4.52 2.88 -1.26 -4.02 113.62 116.55 1kpq n SER 4 Ca 0.00 0.00 0.09 0.00 -1.33 0.00 0.00 58.87 57.63 1kpq n SER 4 Cb 0.00 0.91 0.35 0.00 -0.75 0.00 0.00 64.21 64.72 1kpq n SER 4 CO 0.00 0.00 0.00 -0.33 -1.23 0.00 0.00 175.04 173.48 1kpq h GLU 5 N 0.00 0.74 -0.90 -1.46 5.08 -1.99 0.20 114.58 116.25 1kpq h GLU 5 Ca 0.00 -0.04 0.16 0.00 -1.00 0.00 0.00 59.36 58.48 1kpq h GLU 5 Cb 0.00 -0.17 -0.10 0.00 0.50 0.00 0.00 28.75 28.98 1kpq h GLU 5 CO 0.00 0.49 0.49 0.77 -1.00 0.00 0.00 179.01 179.76 1kpq h SER 6 N 0.76 0.60 0.04 1.42 0.02 -1.99 0.22 113.55 114.62 1kpq h SER 6 Ca 0.41 0.10 -0.00 0.00 -0.84 0.00 0.00 61.79 61.45 1kpq h SER 6 Cb 0.53 -0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.07 1kpq h SER 6 CO -0.17 0.23 -0.02 -0.61 -1.14 0.00 0.00 176.83 175.12 1kpq h GLN 7 N 0.66 -0.05 -1.04 3.45 4.15 -1.14 -2.65 115.11 118.50 1kpq h GLN 7 Ca 0.51 0.00 0.27 0.00 0.77 0.00 0.00 58.65 60.20 1kpq h GLN 7 Cb 0.75 0.01 -0.11 0.00 0.21 0.00 0.00 27.48 28.34 1kpq h GLN 7 CO -0.38 0.58 0.64 1.25 -1.93 0.00 0.00 178.83 179.00 1kpq h LEU 8 N -0.75 0.54 0.64 -2.39 7.12 -0.47 1.50 115.31 121.50 1kpq h LEU 8 Ca -0.01 0.11 -0.03 0.00 0.13 0.00 0.00 57.88 58.09 1kpq h LEU 8 Cb 0.66 0.03 0.01 0.00 -0.53 0.00 0.00 40.66 40.82 1kpq h LEU 8 CO 0.01 0.07 -0.31 0.11 -0.13 0.00 0.00 178.44 178.19 1kpq h LYS 9 N 0.46 -0.83 0.00 1.25 1.57 -0.59 0.16 116.57 118.59 1kpq h LYS 9 Ca 0.64 0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 59.47 1kpq h LYS 9 Cb 1.44 0.19 -0.00 0.00 0.08 0.00 0.00 32.23 33.94 1kpq h LYS 9 CO -0.40 -0.52 -0.00 0.87 -0.57 0.00 0.00 179.45 178.83 1kpq h LYS 10 N -1.12 0.00 0.04 3.15 1.57 -0.59 1.45 116.57 121.08 1kpq h LYS 10 Ca -0.09 0.00 -0.20 0.00 -1.87 0.00 0.00 60.65 58.49 1kpq h LYS 10 Cb 0.70 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.03 1kpq h LYS 10 CO 0.15 0.00 -0.80 0.52 -0.57 0.00 0.00 179.45 178.75 1kpq h MET 11 N 0.00 0.46 -0.39 3.15 2.86 0.25 -3.28 114.93 117.98 1kpq h MET 11 Ca -0.00 -0.56 0.00 0.00 -2.06 0.00 0.00 59.70 57.08 1kpq h MET 11 Cb 0.04 0.17 0.00 0.00 0.06 0.00 0.00 31.60 31.87 1kpq h MET 11 CO 0.00 1.20 0.00 1.33 1.06 0.00 0.00 176.91 180.50 1kpq n VAL 12 N -4.09 2.41 0.27 -2.22 0.24 0.53 -4.40 118.33 111.07 1kpq n VAL 12 Ca -0.12 -1.67 0.14 0.00 -2.04 0.00 0.00 64.34 60.66 1kpq n VAL 12 Cb 0.78 -0.23 0.43 0.00 -1.47 0.00 0.00 33.84 33.34 1kpq n VAL 12 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 1kpq h SER 13 N 2.66 0.00 0.23 -1.34 0.02 0.19 -3.08 113.55 112.24 1kpq h SER 13 Ca 0.00 0.00 -0.35 0.00 -0.84 0.00 0.00 61.79 60.60 1kpq h SER 13 Cb 1.62 0.00 0.03 0.00 0.14 0.00 0.00 62.40 64.19 1kpq h SER 13 CO 0.31 0.00 -1.60 0.11 -1.14 0.00 0.00 176.83 174.51 1kpq h LYS 14 N 0.00 0.49 -6.03 3.45 1.57 -1.80 -3.47 116.57 110.79 1kpq h LYS 14 Ca 0.00 -0.83 -0.75 0.00 -1.87 0.00 0.00 60.65 57.20 1kpq h LYS 14 Cb 0.74 0.31 0.06 0.00 0.08 0.00 0.00 32.23 33.43 1kpq h LYS 14 CO 0.00 1.40 -0.04 0.66 -0.57 0.00 0.00 179.45 180.89 1kpq n TYR 15 N -3.67 0.46 -0.00 -1.35 4.02 -1.16 -4.86 117.16 110.59 1kpq n TYR 15 Ca -0.20 1.01 -0.13 0.00 -0.01 0.00 0.00 57.90 58.57 1kpq n TYR 15 Cb 1.10 -2.08 -0.10 0.00 -0.02 0.00 0.00 39.34 38.24 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 2.64 -0.02 -1.22 -0.72 1.63 -1.89 -3.10 116.57 113.90 1kpq h LYS 16 Ca -0.45 0.00 -0.47 0.00 -0.85 0.00 0.00 60.65 58.88 1kpq h LYS 16 Cb 1.42 0.00 -0.21 0.00 -0.60 0.00 0.00 32.23 32.85 1kpq h LYS 16 CO 0.64 0.43 0.61 0.66 -3.45 0.00 0.00 179.45 178.33 1kpq n TYR 17 N -4.88 2.32 0.08 1.91 4.01 -1.22 -4.65 117.16 114.72 1kpq n TYR 17 Ca -0.08 -2.28 -0.11 0.00 -0.16 0.00 0.00 57.90 55.26 1kpq n TYR 17 Cb 0.23 -1.11 -0.07 0.00 -0.31 0.00 0.00 39.34 38.09 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 1.53 -0.50 -1.13 -0.72 2.43 -1.81 1.49 114.38 115.67 1kpq h ARG 18 Ca 0.45 0.03 0.31 0.00 -0.81 0.00 0.00 59.98 59.96 1kpq h ARG 18 Cb 1.15 0.11 -0.08 0.00 -0.42 0.00 0.00 29.97 30.74 1kpq h ARG 18 CO 1.09 -0.33 0.76 -0.44 -1.51 0.00 0.00 179.97 179.54 1kpq h ASP 19 N -0.52 0.25 -0.01 -3.80 3.32 -1.87 1.64 116.42 115.42 1kpq h ASP 19 Ca -0.01 0.05 -0.02 0.00 0.02 0.00 0.00 57.03 57.08 1kpq h ASP 19 Cb 0.52 0.02 0.00 0.00 0.22 0.00 0.00 39.33 40.08 1kpq h ASP 19 CO -0.19 0.03 -0.06 -0.07 -1.72 0.00 0.00 179.24 177.23 1kpq h LEU 20 N 0.21 0.07 0.41 1.55 -0.00 -1.23 -1.51 115.31 114.81 1kpq h LEU 20 Ca 0.60 -0.67 -0.02 0.00 -0.00 0.00 0.00 57.88 57.80 1kpq h LEU 20 Cb 1.91 -0.02 0.00 0.00 -0.00 0.00 0.00 40.66 42.55 1kpq h LEU 20 CO -0.19 0.73 -0.20 0.74 -0.00 0.00 0.00 178.44 179.52 1kpq h THR 21 N -0.58 0.58 -0.69 0.22 2.02 0.62 -1.07 112.91 114.00 1kpq h THR 21 Ca -0.00 -0.31 0.13 0.00 0.77 0.00 0.00 66.41 66.99 1kpq h THR 21 Cb 0.73 0.72 -0.09 0.00 -1.74 0.00 0.00 68.15 67.77 1kpq h THR 21 CO 0.01 0.06 0.23 0.58 0.37 0.00 0.00 175.52 176.77 1kpq h VAL 22 N -0.74 0.66 0.06 3.16 2.07 0.20 1.36 116.25 123.03 1kpq h VAL 22 Ca -0.06 -0.13 0.02 0.00 0.82 0.00 0.00 66.70 67.36 1kpq h VAL 22 Cb 0.52 0.25 -0.03 0.00 -1.52 0.00 0.00 31.29 30.51 1kpq h VAL 22 CO 0.09 0.07 -0.21 -0.09 0.02 0.00 0.00 177.57 177.45 1kpq h ARG 23 N 0.37 -0.36 -0.28 1.57 2.43 -1.11 1.33 114.38 118.34 1kpq h ARG 23 Ca 0.37 0.02 -0.08 0.00 -0.81 0.00 0.00 59.98 59.48 1kpq h ARG 23 Cb 0.54 0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 30.16 1kpq h ARG 23 CO -0.40 -0.24 -0.16 0.93 -1.51 0.00 0.00 179.97 178.60 1kpq h GLU 24 N -0.37 0.49 0.13 0.20 3.07 0.08 -0.98 114.58 117.20 1kpq h GLU 24 Ca 0.04 -0.15 -0.01 0.00 -0.50 0.00 0.00 59.36 58.74 1kpq h GLU 24 Cb 0.42 -0.05 0.00 0.00 -0.84 0.00 0.00 28.75 28.28 1kpq h GLU 24 CO -0.15 0.64 -0.06 1.15 -1.40 0.00 0.00 179.01 179.19 1kpq h THR 25 N 0.45 1.03 -0.72 1.13 2.02 0.26 1.52 112.91 118.61 1kpq h THR 25 Ca 0.08 -0.81 0.06 0.00 0.77 0.00 0.00 66.41 66.51 1kpq h THR 25 Cb 0.54 1.53 -0.04 0.00 -1.74 0.00 0.00 68.15 68.44 1kpq h THR 25 CO 0.03 0.19 0.47 1.62 0.37 0.00 0.00 175.52 178.21 1kpq h VAL 26 N -0.57 1.02 0.04 3.16 3.04 0.18 0.19 116.25 123.31 1kpq h VAL 26 Ca -0.02 -0.26 -0.00 0.00 -1.01 0.00 0.00 66.70 65.41 1kpq h VAL 26 Cb 0.44 0.20 0.00 0.00 -2.01 0.00 0.00 31.29 29.93 1kpq h VAL 26 CO 0.03 0.14 -0.02 -1.13 -1.01 0.00 0.00 177.57 175.58 1kpq h ASN 27 N 0.75 -0.04 -0.86 3.17 -0.73 -1.03 0.39 115.58 117.23 1kpq h ASN 27 Ca 0.31 -0.65 0.20 0.00 1.87 0.00 0.00 56.30 58.04 1kpq h ASN 27 Cb 0.25 0.01 -0.12 0.00 0.27 0.00 0.00 38.32 38.73 1kpq h ASN 27 CO -0.10 0.70 0.33 0.58 -0.37 0.00 0.00 177.43 178.56 1kpq h VAL 28 N -0.86 0.48 0.06 2.57 2.07 0.27 1.72 116.25 122.55 1kpq h VAL 28 Ca -0.01 -0.12 -0.00 0.00 0.82 0.00 0.00 66.70 67.39 1kpq h VAL 28 Cb 0.69 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.55 1kpq h VAL 28 CO 0.01 0.07 -0.03 0.16 0.02 0.00 0.00 177.57 177.80 1kpq h ILE 29 N 0.36 1.12 -0.97 4.57 3.07 -0.70 -2.81 117.51 122.16 1kpq h ILE 29 Ca 0.52 -1.59 0.22 0.00 1.55 0.00 0.00 64.86 65.56 1kpq h ILE 29 Cb 0.96 2.01 -0.12 0.00 -0.27 0.00 0.00 36.82 39.41 1kpq h ILE 29 CO -0.53 0.34 0.54 0.74 -1.05 0.00 0.00 178.15 178.20 1kpq h THR 30 N -0.91 0.59 -0.72 0.16 2.02 0.86 0.48 112.91 115.39 1kpq h THR 30 Ca -0.01 -0.21 -0.06 0.00 0.77 0.00 0.00 66.41 66.91 1kpq h THR 30 Cb 0.62 -0.06 -0.03 0.00 -1.74 0.00 0.00 68.15 66.93 1kpq h THR 30 CO 0.01 0.11 0.21 0.25 0.37 0.00 0.00 175.52 176.47 1kpq h LEU 31 N 0.60 1.06 0.00 2.58 6.46 0.25 -3.44 115.31 122.82 1kpq h LEU 31 Ca 0.59 -0.22 -0.10 0.00 -0.12 0.00 0.00 57.88 58.03 1kpq h LEU 31 Cb 1.05 -0.28 0.01 0.00 -0.73 0.00 0.00 40.66 40.71 1kpq h LEU 31 CO -0.45 1.00 -0.01 -1.22 -0.62 0.00 0.00 178.44 177.14 1kpq n TYR 32 N -4.26 -2.95 -2.87 1.25 4.01 0.17 -5.08 117.16 107.43 1kpq n TYR 32 Ca 0.05 -0.44 -0.12 0.00 -0.16 0.00 0.00 57.90 57.23 1kpq n TYR 32 Cb 0.24 -0.13 0.03 0.00 -0.31 0.00 0.00 39.34 39.17 1kpq n TYR 32 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 1kpq n LYS 33 N -1.30 1.07 0.00 -0.72 4.76 -1.25 -4.84 118.16 115.87 1kpq n LYS 33 Ca 0.04 -2.83 0.00 0.00 -2.87 0.00 0.00 58.31 52.64 1kpq n LYS 33 Cb 0.13 -1.18 0.00 0.00 -1.84 0.00 0.00 35.03 32.14 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 0.05 0.00 -4.65 4.39 8.00 -1.26 -5.05 116.55 118.04 1kpq n ASP 34 Ca 0.12 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.20 1kpq n ASP 34 Cb 0.75 0.01 -0.03 0.00 -0.02 0.00 0.00 41.12 41.82 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 -1.81 4.18 0.06 0.64 2.01 -1.26 -4.50 118.68 117.99 1kpq s LEU 35 Ca 0.00 2.34 0.09 0.00 0.01 0.00 0.00 54.13 56.57 1kpq s LEU 35 Cb 0.00 -3.53 -0.03 0.00 0.01 0.00 0.00 46.19 42.64 1kpq s LEU 35 CO 0.00 -1.22 -0.26 -0.54 1.01 0.00 0.00 176.35 175.34 1kpq s LYS 36 N 4.76 1.71 0.25 1.70 1.02 -0.68 -4.60 119.74 123.89 1kpq s LYS 36 Ca 0.86 -1.12 -0.30 0.00 0.02 0.00 0.00 55.97 55.43 1kpq s LYS 36 Cb -0.37 -1.92 -0.09 0.00 -0.52 0.00 0.00 37.83 34.93 1kpq s LYS 36 CO 0.37 0.49 1.10 -1.25 -0.92 0.00 0.00 175.35 175.14 1kpq s PRO 37 N -1.33 4.63 0.14 -1.68 0.04 -1.26 -2.44 135.00 133.09 1kpq s PRO 37 Ca 0.12 1.77 0.00 0.00 0.04 0.00 0.00 61.00 62.93 1kpq s PRO 37 Cb -0.10 -3.22 -0.04 0.00 0.04 0.00 0.00 34.50 31.18 1kpq s PRO 37 CO 0.02 0.18 0.02 0.08 0.04 0.00 0.00 177.00 177.35 1kpq s VAL 38 N -0.87 0.36 -0.07 -0.36 1.01 -0.34 -4.95 120.40 115.19 1kpq s VAL 38 Ca 0.46 -1.93 0.02 0.00 0.00 0.00 0.00 61.98 60.53 1kpq s VAL 38 Cb -0.31 -2.02 0.02 0.00 0.00 0.00 0.00 36.38 34.06 1kpq s VAL 38 CO 0.39 -0.52 -0.10 -0.22 0.00 0.00 0.00 175.10 174.64 1kpq s LEU 39 N -3.09 1.54 -0.08 3.92 1.98 -1.26 -1.05 118.68 120.64 1kpq s LEU 39 Ca 0.22 -0.27 -0.03 0.00 -2.89 0.00 0.00 54.13 51.16 1kpq s LEU 39 Cb 0.07 -0.76 0.05 0.00 0.66 0.00 0.00 46.19 46.20 1kpq s LEU 39 CO 0.01 0.00 0.15 -0.62 -1.89 0.00 0.00 176.35 174.01 1kpq s ASP 40 N 0.82 0.63 0.04 3.68 -1.08 -1.00 -4.96 116.67 114.80 1kpq s ASP 40 Ca -0.12 0.32 0.01 0.00 -0.52 0.00 0.00 52.55 52.24 1kpq s ASP 40 Cb -0.15 0.25 -0.04 0.00 -1.46 0.00 0.00 42.92 41.52 1kpq s ASP 40 CO 0.02 -0.23 0.12 -0.44 0.52 0.00 0.00 175.17 175.16 1kpq s SER 41 N 2.12 5.86 -0.14 -0.34 0.01 -1.26 -2.29 113.70 117.66 1kpq s SER 41 Ca 0.01 0.14 0.02 0.00 1.31 0.00 0.00 55.95 57.43 1kpq s SER 41 Cb -0.12 -1.69 0.00 0.00 0.21 0.00 0.00 66.02 64.42 1kpq s SER 41 CO -0.06 0.21 -0.19 -0.47 0.41 0.00 0.00 173.24 173.14 1kpq s TYR 42 N -1.36 2.71 0.57 2.43 5.04 -0.65 -4.89 117.35 121.20 1kpq s TYR 42 Ca 0.29 -1.19 -0.20 0.00 -2.44 0.00 0.00 57.07 53.53 1kpq s TYR 42 Cb -0.12 -1.84 -0.04 0.00 0.35 0.00 0.00 41.96 40.30 1kpq s TYR 42 CO 0.21 -0.53 1.23 0.08 -1.34 0.00 0.00 175.55 175.20 1kpq s VAL 43 N 0.77 2.58 0.02 3.14 1.01 -1.26 -2.14 120.40 124.52 1kpq s VAL 43 Ca -0.07 0.38 0.07 0.00 0.00 0.00 0.00 61.98 62.36 1kpq s VAL 43 Cb -0.16 -3.17 -0.02 0.00 0.00 0.00 0.00 36.38 33.03 1kpq s VAL 43 CO -0.00 -0.06 -0.20 -0.36 0.00 0.00 0.00 175.10 174.48 1kpq s PHE 44 N -1.53 1.79 0.00 5.22 0.40 0.05 -4.83 117.98 119.09 1kpq s PHE 44 Ca 0.75 -0.36 0.00 0.00 -0.60 0.00 0.00 56.93 56.72 1kpq s PHE 44 Cb -0.32 -1.10 0.00 0.00 0.51 0.00 0.00 43.02 42.11 1kpq s PHE 44 CO 0.36 0.05 0.00 0.09 0.70 0.00 0.00 175.22 176.42 1kpq n ASN 45 N 2.11 0.00 -1.76 1.36 4.13 -1.26 -1.80 115.26 118.04 1kpq n ASN 45 Ca -0.16 0.00 -0.01 0.00 1.68 0.00 0.00 54.58 56.09 1kpq n ASN 45 Cb 0.53 0.00 0.02 0.00 -1.54 0.00 0.00 39.78 38.79 1kpq n ASN 45 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87 1kpq n ASP 46 N 2.58 -0.31 0.00 6.41 2.03 -1.26 -5.00 116.55 121.01 1kpq n ASP 46 Ca 0.00 -1.24 0.00 0.00 0.52 0.00 0.00 54.79 54.07 1kpq n ASP 46 Cb 0.00 0.17 0.00 0.00 -0.72 0.00 0.00 41.12 40.57 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 -0.28 -0.16 3.19 0.27 0.00 -0.85 -5.15 105.19 102.21 1kpq n GLY 47 Ca -0.05 -0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.71 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 0.00 -3.35 -3.65 1.61 2.88 -0.74 -4.69 113.62 105.67 1kpq n SER 48 Ca 0.00 -0.57 -0.02 0.00 -1.33 0.00 0.00 58.87 56.96 1kpq n SER 48 Cb 0.00 -0.96 -0.04 0.00 -0.75 0.00 0.00 64.21 62.46 1kpq n SER 48 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1kpq s SER 49 N -2.53 -0.02 -0.03 -3.46 0.15 -1.26 -0.77 113.70 105.78 1kpq s SER 49 Ca 0.57 0.02 0.01 0.00 0.70 0.00 0.00 55.95 57.25 1kpq s SER 49 Cb -0.12 0.02 0.01 0.00 -1.71 0.00 0.00 66.02 64.22 1kpq s SER 49 CO 0.51 -0.02 -0.04 -0.13 1.20 0.00 0.00 173.24 174.76 1kpq s ARG 50 N -0.98 0.62 -0.25 5.44 0.52 -0.91 -4.92 118.95 118.47 1kpq s ARG 50 Ca 0.09 -0.11 -0.23 0.00 -0.52 0.00 0.00 55.73 54.96 1kpq s ARG 50 Cb -0.01 -0.64 -0.01 0.00 0.52 0.00 0.00 34.95 34.81 1kpq s ARG 50 CO -0.09 -0.02 0.77 -1.83 0.02 0.00 0.00 175.30 174.15 1kpq s GLU 51 N 0.56 4.16 -0.09 3.54 -1.05 -1.26 -1.64 118.70 122.92 1kpq s GLU 51 Ca -0.07 0.82 0.01 0.00 -0.15 0.00 0.00 54.97 55.58 1kpq s GLU 51 Cb -0.10 -3.65 0.02 0.00 -0.44 0.00 0.00 34.13 29.96 1kpq s GLU 51 CO -0.00 -0.48 -0.09 -0.51 0.95 0.00 0.00 175.26 175.12 1kpq s LEU 52 N 2.73 1.40 0.53 1.83 2.01 -0.97 -4.96 118.68 121.25 1kpq s LEU 52 Ca 0.32 -0.29 -0.21 0.00 0.01 0.00 0.00 54.13 53.96 1kpq s LEU 52 Cb -0.15 -0.81 -0.05 0.00 0.01 0.00 0.00 46.19 45.18 1kpq s LEU 52 CO 0.08 -0.05 1.22 -0.32 1.01 0.00 0.00 176.35 178.29 1kpq s MET 53 N 1.18 3.31 -0.03 1.70 1.75 -1.26 -2.38 119.30 123.58 1kpq s MET 53 Ca -0.05 1.87 -0.02 0.00 -1.25 0.00 0.00 55.69 56.24 1kpq s MET 53 Cb -0.14 -2.16 0.01 0.00 2.84 0.00 0.00 34.83 35.38 1kpq s MET 53 CO -0.02 -0.94 0.06 0.54 -0.65 0.00 0.00 175.02 174.00 1kpq s ASN 54 N -1.41 -0.04 -0.37 1.11 2.20 -0.22 0.10 114.94 116.32 1kpq s ASN 54 Ca 0.71 0.12 -0.16 0.00 -0.94 0.00 0.00 52.86 52.59 1kpq s ASN 54 Cb -0.31 0.09 0.00 0.00 -2.00 0.00 0.00 41.25 39.03 1kpq s ASN 54 CO 0.36 -0.05 0.41 -0.76 -2.94 0.00 0.00 177.10 174.11 1kpq s LEU 55 N 0.33 4.59 -0.10 3.54 1.43 -0.68 -1.19 118.68 126.60 1kpq s LEU 55 Ca -0.03 -0.38 0.04 0.00 -1.03 0.00 0.00 54.13 52.73 1kpq s LEU 55 Cb -0.04 -2.38 -0.00 0.00 0.03 0.00 0.00 46.19 43.80 1kpq s LEU 55 CO -0.01 -0.45 -0.23 -0.89 0.23 0.00 0.00 176.35 175.00 1kpq s THR 56 N 2.10 2.12 0.00 5.49 2.01 -1.02 -0.14 115.64 126.20 1kpq s THR 56 Ca 0.13 -1.00 0.00 0.00 0.31 0.00 0.00 61.69 61.12 1kpq s THR 56 Cb -0.17 -1.81 0.00 0.00 0.01 0.00 0.00 72.50 70.54 1kpq s THR 56 CO 0.13 0.56 0.00 0.61 -0.69 0.00 0.00 174.62 175.22 1kpq n GLY 57 N 3.50 -0.38 3.46 4.40 0.00 -0.97 -1.69 105.19 113.50 1kpq n GLY 57 Ca -0.19 -0.95 -0.24 0.00 0.00 0.00 0.00 46.02 44.64 1kpq n GLY 57 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1kpq s THR 58 N -2.00 2.42 0.04 2.61 -4.23 -1.26 -1.01 115.64 112.22 1kpq s THR 58 Ca 0.00 -2.35 0.06 0.00 -1.18 0.00 0.00 61.69 58.22 1kpq s THR 58 Cb 0.00 -2.26 -0.02 0.00 1.34 0.00 0.00 72.50 71.55 1kpq s THR 58 CO 0.00 -0.38 -0.16 0.27 -0.54 0.00 0.00 174.62 173.82 1kpq s ILE 59 N -2.43 1.27 -0.17 2.99 -4.36 -0.73 -4.50 121.20 113.27 1kpq s ILE 59 Ca 0.28 -1.08 -0.29 0.00 -0.26 0.00 0.00 60.65 59.30 1kpq s ILE 59 Cb -0.05 -1.14 -0.02 0.00 1.25 0.00 0.00 42.46 42.51 1kpq s ILE 59 CO 0.14 0.04 1.30 -2.16 0.24 0.00 0.00 174.94 174.50 1kpq s PRO 60 N -1.21 4.19 -0.23 0.37 0.04 -1.24 -1.86 135.00 135.06 1kpq s PRO 60 Ca 0.03 1.67 0.02 0.00 0.04 0.00 0.00 61.00 62.76 1kpq s PRO 60 Cb -0.08 -3.80 0.05 0.00 0.04 0.00 0.00 34.50 30.71 1kpq s PRO 60 CO 0.02 -0.76 -0.13 0.08 0.04 0.00 0.00 177.00 176.24 1kpq s VAL 61 N 3.65 2.05 -0.44 -0.36 1.01 -0.55 -4.88 120.40 120.87 1kpq s VAL 61 Ca 0.57 -1.34 -0.29 0.00 0.00 0.00 0.00 61.98 60.92 1kpq s VAL 61 Cb -0.22 -2.07 0.01 0.00 0.00 0.00 0.00 36.38 34.10 1kpq s VAL 61 CO 0.17 0.16 1.43 -2.16 0.00 0.00 0.00 175.10 174.69 1kpq s PRO 62 N 1.20 3.50 -1.02 2.72 0.04 -1.25 -1.08 135.00 139.12 1kpq s PRO 62 Ca -0.04 0.85 -0.05 0.00 0.04 0.00 0.00 61.00 61.80 1kpq s PRO 62 Cb -0.17 -4.05 0.26 0.00 0.04 0.00 0.00 34.50 30.58 1kpq s PRO 62 CO -0.08 -1.66 1.04 0.98 0.04 0.00 0.00 177.00 177.32 1kpq n TYR 63 N 9.06 4.38 0.00 0.56 4.19 0.75 -4.57 117.16 131.53 1kpq n TYR 63 Ca 0.16 -3.80 0.00 0.00 3.31 0.00 0.00 57.90 57.57 1kpq n TYR 63 Cb 0.48 -1.39 0.00 0.00 0.49 0.00 0.00 39.34 38.93 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 2.24 0.00 0.00 2.98 5.12 -1.26 -3.40 116.66 122.34 1kpq n ARG 64 Ca 0.24 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 56.16 1kpq n ARG 64 Cb 0.37 -0.87 0.00 0.00 -1.16 0.00 0.00 32.46 30.80 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 -2.00 0.58 3.84 -0.13 0.00 -1.26 -5.14 105.19 101.08 1kpq n GLY 65 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 0.00 6.68 -0.22 1.61 -0.87 -1.22 -4.98 114.94 115.94 1kpq s ASN 66 Ca 0.00 1.53 -0.08 0.00 -1.57 0.00 0.00 52.86 52.73 1kpq s ASN 66 Cb 0.00 -2.49 -0.04 0.00 -0.02 0.00 0.00 41.25 38.70 1kpq s ASN 66 CO 0.00 -0.50 0.10 -0.89 -2.57 0.00 0.00 177.10 173.24 1kpq s THR 67 N -2.47 4.82 0.23 1.60 2.01 -1.26 -0.18 115.64 120.39 1kpq s THR 67 Ca 0.58 -0.01 0.08 0.00 0.31 0.00 0.00 61.69 62.65 1kpq s THR 67 Cb -0.10 -3.23 -0.04 0.00 0.01 0.00 0.00 72.50 69.15 1kpq s THR 67 CO 0.27 0.38 0.07 -0.31 -0.69 0.00 0.00 174.62 174.34 1kpq s TYR 68 N 1.01 2.89 -0.84 4.92 2.02 -0.24 -4.87 117.35 122.24 1kpq s TYR 68 Ca 0.05 -0.15 0.01 0.00 -0.37 0.00 0.00 57.07 56.61 1kpq s TYR 68 Cb -0.14 -1.33 0.23 0.00 -0.40 0.00 0.00 41.96 40.33 1kpq s TYR 68 CO 0.03 0.56 0.84 0.09 -1.57 0.00 0.00 175.55 175.50 1kpq n ASN 69 N -0.74 4.28 -4.62 2.29 3.02 -1.26 -1.48 115.26 116.75 1kpq n ASN 69 Ca -0.08 -3.26 -0.43 0.00 -0.03 0.00 0.00 54.58 50.78 1kpq n ASN 69 Cb 0.57 -0.95 -0.03 0.00 -0.61 0.00 0.00 39.78 38.76 1kpq n ASN 69 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1kpq s ILE 70 N -1.88 3.43 0.27 2.41 -1.09 -0.78 -4.68 121.20 118.88 1kpq s ILE 70 Ca 0.31 0.47 -0.30 0.00 -2.23 0.00 0.00 60.65 58.90 1kpq s ILE 70 Cb 0.01 -3.49 -0.09 0.00 -1.58 0.00 0.00 42.46 37.30 1kpq s ILE 70 CO -0.07 -0.25 1.08 -2.16 -1.23 0.00 0.00 174.94 172.31 1kpq s PRO 71 N 5.26 4.66 -0.04 2.79 0.04 -1.26 -1.78 135.00 144.68 1kpq s PRO 71 Ca 0.81 1.76 -0.05 0.00 0.04 0.00 0.00 61.00 63.57 1kpq s PRO 71 Cb -0.27 -3.21 0.01 0.00 0.04 0.00 0.00 34.50 31.07 1kpq s PRO 71 CO 0.33 0.24 0.12 0.96 0.04 0.00 0.00 177.00 178.69 1kpq s ILE 72 N -1.10 0.01 0.05 0.56 -0.00 -0.18 -3.14 121.20 117.40 1kpq s ILE 72 Ca 0.44 -0.11 0.06 0.00 -0.00 0.00 0.00 60.65 61.05 1kpq s ILE 72 Cb -0.31 -0.22 -0.02 0.00 -0.00 0.00 0.00 42.46 41.91 1kpq s ILE 72 CO 0.40 -0.06 -0.18 0.00 -0.00 0.00 0.00 174.94 175.09 1kpq s LEU 74 N -1.23 2.45 -0.06 0.00 0.20 0.80 -2.52 118.68 118.33 1kpq s LEU 74 Ca 0.05 -0.89 0.05 0.00 0.69 0.00 0.00 54.13 54.03 1kpq s LEU 74 Cb -0.09 -0.49 -0.01 0.00 -0.43 0.00 0.00 46.19 45.18 1kpq s LEU 74 CO 0.02 -0.21 -0.22 0.26 -0.29 0.00 0.00 176.35 175.91 1kpq s TRP 75 N -2.57 2.19 0.38 5.38 0.52 -0.75 -1.68 118.94 122.41 1kpq s TRP 75 Ca 0.12 -0.70 0.07 0.00 0.02 0.00 0.00 56.10 55.61 1kpq s TRP 75 Cb -0.02 -1.46 -0.01 0.00 -1.15 0.00 0.00 33.47 30.82 1kpq s TRP 75 CO 0.02 -0.24 0.41 -0.51 0.02 0.00 0.00 176.95 176.65 1kpq s LEU 76 N 0.03 3.62 0.23 2.99 2.01 0.29 -2.13 118.68 125.71 1kpq s LEU 76 Ca -0.07 -0.50 -0.08 0.00 0.01 0.00 0.00 54.13 53.49 1kpq s LEU 76 Cb -0.14 -2.36 -0.02 0.00 0.01 0.00 0.00 46.19 43.68 1kpq s LEU 76 CO 0.04 -0.55 0.34 -1.48 1.01 0.00 0.00 176.35 175.72 1kpq s LEU 77 N -4.15 0.65 -0.16 1.79 -0.00 -1.26 -4.46 118.68 111.10 1kpq s LEU 77 Ca 0.47 -1.10 0.03 0.00 -0.00 0.00 0.00 54.13 53.52 1kpq s LEU 77 Cb -0.07 1.23 -0.23 0.00 -0.00 0.00 0.00 46.19 47.13 1kpq s LEU 77 CO 0.29 -1.02 0.20 0.47 -0.00 0.00 0.00 176.35 176.29 1kpq n ASP 78 N -0.34 1.58 0.00 1.48 9.92 -1.26 -4.81 116.55 123.12 1kpq n ASP 78 Ca -0.00 0.11 0.00 0.00 -0.53 0.00 0.00 54.79 54.37 1kpq n ASP 78 Cb 0.63 -0.34 0.00 0.00 -0.64 0.00 0.00 41.12 40.78 1kpq n ASP 78 CO 0.00 0.00 0.00 1.07 0.13 0.00 0.00 177.20 178.40 1kpq n THR 79 N -3.24 0.00 -2.80 -3.53 5.66 -1.26 -3.45 114.28 105.65 1kpq n THR 79 Ca -0.34 0.00 -0.23 0.00 -3.05 0.00 0.00 64.05 60.43 1kpq n THR 79 Cb 1.05 0.00 0.02 0.00 -1.55 0.00 0.00 70.33 69.85 1kpq n THR 79 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1kpq s TYR 80 N -1.21 3.13 0.02 1.09 1.13 -1.26 -2.22 117.35 118.03 1kpq s TYR 80 Ca 0.00 0.23 -0.19 0.00 -1.41 0.00 0.00 57.07 55.70 1kpq s TYR 80 Cb 0.00 -2.50 -0.22 0.00 -1.10 0.00 0.00 41.96 38.14 1kpq s TYR 80 CO 0.00 -0.57 1.15 -1.00 -2.51 0.00 0.00 175.55 172.62 1kpq h PRO 81 N 0.22 0.47 0.00 -3.49 0.13 -1.99 -3.41 132.00 123.92 1kpq h PRO 81 Ca -0.45 -0.46 0.00 0.00 -0.87 0.00 0.00 66.00 64.22 1kpq h PRO 81 Cb 1.27 0.12 0.00 0.00 0.13 0.00 0.00 31.00 32.52 1kpq h PRO 81 CO 0.56 1.11 -0.41 0.66 -0.23 0.00 0.00 178.00 179.69 1kpq n TYR 82 N -4.19 0.50 0.00 1.56 4.02 -1.25 -5.06 117.16 112.73 1kpq n TYR 82 Ca -0.10 0.22 0.00 0.00 -0.01 0.00 0.00 57.90 58.01 1kpq n TYR 82 Cb 0.67 -0.54 0.00 0.00 -0.02 0.00 0.00 39.34 39.44 1kpq n TYR 82 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 176.86 174.14 1kpq n ASN 83 N -3.84 0.00 -4.80 7.72 2.85 -0.94 -4.97 115.26 111.28 1kpq n ASN 83 Ca -0.06 0.00 -0.34 0.00 -0.11 0.00 0.00 54.58 54.08 1kpq n ASN 83 Cb 0.21 0.00 -0.02 0.00 1.24 0.00 0.00 39.78 41.21 1kpq n ASN 83 CO 0.00 0.00 0.00 -2.16 -2.11 0.00 0.00 177.26 172.99 1kpq s PRO 84 N 0.00 3.68 0.91 1.20 0.04 -1.26 -4.74 135.00 134.83 1kpq s PRO 84 Ca 0.00 1.30 -0.12 0.00 0.04 0.00 0.00 61.00 62.22 1kpq s PRO 84 Cb 0.00 -2.08 0.14 0.00 0.04 0.00 0.00 34.50 32.60 1kpq s PRO 84 CO 0.00 -0.52 1.14 -1.25 0.04 0.00 0.00 177.00 176.41 1kpq s PRO 85 N -3.49 1.15 -0.03 0.56 0.04 -1.26 -4.90 135.00 127.07 1kpq s PRO 85 Ca 0.66 0.29 -0.01 0.00 0.04 0.00 0.00 61.00 61.98 1kpq s PRO 85 Cb -0.16 -1.84 -0.04 0.00 0.04 0.00 0.00 34.50 32.50 1kpq s PRO 85 CO 0.25 -2.19 0.07 0.42 0.04 0.00 0.00 177.00 175.59 1kpq s ILE 86 N -3.28 4.74 -0.12 0.56 1.09 -0.91 -4.96 121.20 118.32 1kpq s ILE 86 Ca 0.64 -0.33 0.01 0.00 -1.10 0.00 0.00 60.65 59.87 1kpq s ILE 86 Cb -0.15 -3.13 -0.01 0.00 -1.06 0.00 0.00 42.46 38.11 1kpq s ILE 86 CO 0.53 0.41 -0.17 0.00 -0.10 0.00 0.00 174.94 175.62 1kpq s PHE 88 N 0.37 -0.42 1.21 0.00 -0.71 -1.05 -1.44 117.98 115.94 1kpq s PHE 88 Ca -0.14 1.00 -0.18 0.00 -1.04 0.00 0.00 56.93 56.57 1kpq s PHE 88 Cb -0.17 0.16 0.29 0.00 -1.21 0.00 0.00 43.02 42.09 1kpq s PHE 88 CO 0.07 -0.26 1.07 0.14 -1.34 0.00 0.00 175.22 174.90 1kpq s VAL 89 N -0.04 1.62 -0.01 -2.49 -7.23 0.22 -2.05 120.40 110.42 1kpq s VAL 89 Ca -0.02 0.00 0.00 0.00 -1.81 0.00 0.00 61.98 60.15 1kpq s VAL 89 Cb -0.03 -2.38 0.01 0.00 0.56 0.00 0.00 36.38 34.54 1kpq s VAL 89 CO 0.01 0.00 0.01 -0.75 -0.31 0.00 0.00 175.10 174.06 1kpq s LYS 90 N -5.21 0.01 0.78 4.82 2.47 -1.19 -4.52 119.74 116.91 1kpq s LYS 90 Ca 0.69 0.07 -0.11 0.00 -1.56 0.00 0.00 55.97 55.06 1kpq s LYS 90 Cb -0.13 -0.13 0.06 0.00 -1.46 0.00 0.00 37.83 36.17 1kpq s LYS 90 CO 0.57 -0.07 1.09 -1.25 0.16 0.00 0.00 175.35 175.86 1kpq s PRO 91 N 0.45 2.20 0.00 4.03 0.04 -1.26 -4.61 135.00 135.85 1kpq s PRO 91 Ca -0.04 0.66 0.00 0.00 0.04 0.00 0.00 61.00 61.66 1kpq s PRO 91 Cb -0.06 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.55 1kpq s PRO 91 CO -0.01 -1.54 0.00 2.41 0.04 0.00 0.00 177.00 177.89 1kpq n THR 92 N -3.38 0.00 -0.09 1.26 -1.04 -1.26 -5.02 114.28 104.75 1kpq n THR 92 Ca 0.07 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 61.93 1kpq n THR 92 Cb 0.56 -0.03 -0.05 0.00 -1.82 0.00 0.00 70.33 68.99 1kpq n THR 92 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 1kpq n SER 93 N 0.00 1.76 0.06 8.00 7.64 -1.26 -4.72 113.62 125.10 1kpq n SER 93 Ca 0.00 0.30 -0.22 0.00 1.01 0.00 0.00 58.87 59.96 1kpq n SER 93 Cb 0.00 -0.69 -0.15 0.00 -1.01 0.00 0.00 64.21 62.36 1kpq n SER 93 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1kpq h SER 94 N -0.85 0.54 -4.21 6.43 0.02 -2.03 -3.46 113.55 109.99 1kpq h SER 94 Ca -0.24 -0.92 -0.46 0.00 -0.84 0.00 0.00 61.79 59.34 1kpq h SER 94 Cb 1.12 -0.18 0.13 0.00 0.14 0.00 0.00 62.40 63.61 1kpq h SER 94 CO -0.14 1.55 0.31 -0.04 -1.14 0.00 0.00 176.83 177.37 1kpq s MET 95 N -2.49 1.01 0.00 3.45 1.00 -1.26 -5.00 119.30 116.01 1kpq s MET 95 Ca -0.14 0.18 0.00 0.00 0.00 0.00 0.00 55.69 55.73 1kpq s MET 95 Cb 0.03 -1.83 0.00 0.00 0.00 0.00 0.00 34.83 33.02 1kpq s MET 95 CO 0.84 -2.26 0.00 -2.37 0.00 0.00 0.00 175.02 171.23 1kpq n THR 96 N -3.79 0.00 -3.15 2.05 5.66 -1.23 -4.19 114.28 109.63 1kpq n THR 96 Ca 0.08 0.00 -0.21 0.00 -3.05 0.00 0.00 64.05 60.87 1kpq n THR 96 Cb 0.59 -0.01 -0.04 0.00 -1.55 0.00 0.00 70.33 69.33 1kpq n THR 96 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1kpq n ILE 97 N -0.00 0.50 -1.42 1.09 3.06 -1.26 -4.43 119.36 116.89 1kpq n ILE 97 Ca 0.00 -4.74 -0.52 0.00 -2.50 0.00 0.00 62.75 54.98 1kpq n ILE 97 Cb 0.00 -0.73 -0.05 0.00 0.54 0.00 0.00 39.64 39.40 1kpq n ILE 97 CO 0.00 0.00 0.00 1.17 -2.50 0.00 0.00 176.55 175.22 1kpq n LYS 98 N 0.32 0.00 -4.00 9.51 3.00 -1.25 -4.90 118.16 120.83 1kpq n LYS 98 Ca 0.26 0.00 -0.32 0.00 -0.00 0.00 0.00 58.31 58.25 1kpq n LYS 98 Cb 0.58 -1.21 -0.06 0.00 0.00 0.00 0.00 35.03 34.35 1kpq n LYS 98 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.40 178.35 1kpq s THR 99 N -0.54 5.02 0.00 3.15 -4.23 -1.26 -4.77 115.64 113.00 1kpq s THR 99 Ca 0.75 -0.41 0.00 0.00 -1.18 0.00 0.00 61.69 60.85 1kpq s THR 99 Cb -1.07 -3.37 0.00 0.00 1.34 0.00 0.00 72.50 69.40 1kpq s THR 99 CO 0.56 0.25 0.00 0.61 -0.54 0.00 0.00 174.62 175.50 1kpq n GLY 100 N 0.77 2.84 0.00 3.99 0.00 -0.45 -5.01 105.19 107.33 1kpq n GLY 100 Ca -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.88 1kpq n GLY 100 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1kpq n LYS 101 N 0.00 0.00 0.12 1.61 4.76 -1.26 -4.65 118.16 118.73 1kpq n LYS 101 Ca 0.00 0.01 -0.03 0.00 -2.87 0.00 0.00 58.31 55.42 1kpq n LYS 101 Cb 0.00 -0.50 0.12 0.00 -1.84 0.00 0.00 35.03 32.82 1kpq n LYS 101 CO 0.00 0.00 0.00 1.12 -1.37 0.00 0.00 177.40 177.15 1kpq h HIS 102 N 0.00 0.07 -1.44 2.13 2.07 -1.90 -3.36 115.15 112.72 1kpq h HIS 102 Ca 0.00 -0.03 -0.71 0.00 -2.85 0.00 0.00 60.37 56.78 1kpq h HIS 102 Cb 0.00 -0.01 -0.13 0.00 2.57 0.00 0.00 27.41 29.84 1kpq h HIS 102 CO 0.00 0.70 1.86 0.28 -3.07 0.00 0.00 177.93 177.71 1kpq n VAL 103 N -3.76 4.08 -0.09 6.12 0.31 -1.26 -0.60 118.33 123.14 1kpq n VAL 103 Ca -0.01 -4.35 -0.08 0.00 -0.01 0.00 0.00 64.34 59.89 1kpq n VAL 103 Cb 0.66 -2.42 0.07 0.00 -0.91 0.00 0.00 33.84 31.25 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 6.77 -2.33 0.05 4.52 9.92 -1.13 -1.33 116.55 133.01 1kpq n ASP 104 Ca 0.43 -0.22 -0.07 0.00 -0.53 0.00 0.00 54.79 54.40 1kpq n ASP 104 Cb 0.44 -0.27 0.09 0.00 -0.64 0.00 0.00 41.12 40.74 1kpq n ASP 104 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1kpq h ALA 105 N -2.30 0.77 -0.31 2.24 0.00 -1.93 -2.35 119.26 115.38 1kpq h ALA 105 Ca -0.10 -0.53 0.00 0.00 0.00 0.00 0.00 54.91 54.28 1kpq h ALA 105 Cb 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1kpq h ALA 105 CO 0.06 0.71 0.00 0.09 0.00 0.00 0.00 179.25 180.11 1kpq n ASN 106 N -3.91 2.49 -1.63 0.00 3.02 -1.26 -4.85 115.26 109.12 1kpq n ASN 106 Ca -0.03 -2.21 -0.21 0.00 -0.03 0.00 0.00 54.58 52.11 1kpq n ASN 106 Cb 0.62 -0.40 -0.08 0.00 -0.61 0.00 0.00 39.78 39.30 1kpq n ASN 106 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kpq n GLY 107 N 0.68 1.78 3.73 7.41 0.00 -0.88 -4.68 105.19 113.22 1kpq n GLY 107 Ca 0.12 -0.02 -0.41 0.00 0.00 0.00 0.00 46.02 45.70 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 -3.84 4.49 -0.76 1.61 2.47 -1.26 0.71 119.74 123.17 1kpq s LYS 108 Ca 0.00 1.82 -0.26 0.00 -1.56 0.00 0.00 55.97 55.97 1kpq s LYS 108 Cb 0.00 -3.28 -0.03 0.00 -1.46 0.00 0.00 37.83 33.07 1kpq s LYS 108 CO 0.00 -0.11 1.85 0.42 0.16 0.00 0.00 175.35 177.67 1kpq s ILE 109 N 0.23 3.44 -0.43 5.43 -1.09 -0.52 -2.82 121.20 125.44 1kpq s ILE 109 Ca 0.54 -0.08 0.05 0.00 -2.23 0.00 0.00 60.65 58.93 1kpq s ILE 109 Cb -0.31 -4.07 0.58 0.00 -1.58 0.00 0.00 42.46 37.08 1kpq s ILE 109 CO 0.34 -1.02 1.77 -1.22 -1.23 0.00 0.00 174.94 173.58 1kpq n TYR 110 N 12.94 2.50 -1.09 3.97 4.02 0.24 -4.87 117.16 134.86 1kpq n TYR 110 Ca 0.29 -1.98 -0.36 0.00 -0.01 0.00 0.00 57.90 55.84 1kpq n TYR 110 Cb 0.50 -0.86 0.05 0.00 -0.02 0.00 0.00 39.34 39.01 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 -1.09 -2.87 0.02 7.72 4.77 -1.26 -4.51 117.00 119.79 1kpq n LEU 111 Ca 0.52 0.41 -0.10 0.00 -0.03 0.00 0.00 56.01 56.81 1kpq n LEU 111 Cb 1.31 -0.97 -0.07 0.00 -2.33 0.00 0.00 43.42 41.36 1kpq n LEU 111 CO 0.50 -4.65 0.34 1.55 -1.33 0.00 0.00 177.39 173.80 1kpq h PRO 112 N -0.72 -0.15 -0.54 3.23 0.13 -1.97 -3.24 132.00 128.75 1kpq h PRO 112 Ca -0.44 0.01 0.09 0.00 -0.87 0.00 0.00 66.00 64.80 1kpq h PRO 112 Cb 1.34 0.03 -0.11 0.00 0.13 0.00 0.00 31.00 32.40 1kpq h PRO 112 CO 0.34 0.30 -0.38 -0.92 -0.23 0.00 0.00 178.00 177.11 1kpq h TYR 113 N -0.91 -1.07 -0.78 1.56 5.03 -1.92 0.25 116.97 119.13 1kpq h TYR 113 Ca -0.02 0.07 0.12 0.00 2.58 0.00 0.00 58.73 61.49 1kpq h TYR 113 Cb 0.52 0.55 -0.13 0.00 1.55 0.00 0.00 36.73 39.22 1kpq h TYR 113 CO 0.10 -0.40 -0.38 1.25 -1.32 0.00 0.00 178.16 177.41 1kpq h LEU 114 N -0.22 -1.36 -0.28 2.82 7.12 -1.86 1.71 115.31 123.25 1kpq h LEU 114 Ca 0.20 0.27 0.07 0.00 0.13 0.00 0.00 57.88 58.54 1kpq h LEU 114 Cb 0.56 0.68 -0.07 0.00 -0.53 0.00 0.00 40.66 41.30 1kpq h LEU 114 CO -0.65 -0.30 -0.22 -0.74 -0.13 0.00 0.00 178.44 176.40 1kpq h HIS 115 N -0.10 -0.57 -0.40 1.25 2.76 -1.02 0.31 115.15 117.38 1kpq h HIS 115 Ca 0.27 0.04 -0.15 0.00 -2.20 0.00 0.00 60.37 58.33 1kpq h HIS 115 Cb 0.57 0.30 -0.09 0.00 1.55 0.00 0.00 27.41 29.73 1kpq h HIS 115 CO -0.76 -0.30 0.19 0.39 -1.30 0.00 0.00 177.93 176.15 1kpq n GLU 116 N -5.37 2.09 -4.37 5.26 1.02 0.11 -4.78 120.64 114.60 1kpq n GLU 116 Ca -0.00 -1.46 -0.22 0.00 -0.02 0.00 0.00 57.16 55.45 1kpq n GLU 116 Cb 0.28 -1.68 -0.16 0.00 -0.02 0.00 0.00 31.44 29.86 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 -1.68 1.07 -0.47 -0.32 -0.00 0.54 -4.95 118.94 113.14 1kpq s TRP 117 Ca 0.27 -0.35 0.06 0.00 -0.00 0.00 0.00 56.10 56.08 1kpq s TRP 117 Cb 0.22 -0.84 0.22 0.00 -0.00 0.00 0.00 33.47 33.06 1kpq s TRP 117 CO 0.06 -0.22 0.70 0.36 -0.00 0.00 0.00 176.95 177.85 1kpq n LYS 118 N 3.89 0.61 -1.40 5.86 -0.00 -1.26 -4.75 118.16 121.11 1kpq n LYS 118 Ca -0.24 -2.31 0.18 0.00 -0.00 0.00 0.00 58.31 55.94 1kpq n LYS 118 Cb 0.51 -1.45 -0.06 0.00 -0.00 0.00 0.00 35.03 34.03 1kpq n LYS 118 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.40 175.01 1kpq n HIS 119 N 2.15 -3.63 -0.03 5.58 -0.00 -1.26 -4.94 115.22 113.09 1kpq n HIS 119 Ca 0.17 1.90 -0.15 0.00 -0.00 0.00 0.00 57.72 59.64 1kpq n HIS 119 Cb 0.57 -3.30 -0.11 0.00 -0.00 0.00 0.00 29.99 27.15 1kpq n HIS 119 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 1kpq h PRO 120 N -1.34 0.14 -0.33 -1.40 0.13 -2.04 -3.42 132.00 123.74 1kpq h PRO 120 Ca -0.08 -0.14 0.05 0.00 -0.87 0.00 0.00 66.00 64.97 1kpq h PRO 120 Cb 1.31 0.04 -0.06 0.00 0.13 0.00 0.00 31.00 32.42 1kpq h PRO 120 CO 0.04 0.85 -0.12 1.04 -0.23 0.00 0.00 178.00 179.58 1kpq n GLN 121 N -4.57 -0.07 -1.53 0.86 6.02 -1.26 -4.29 117.38 112.54 1kpq n GLN 121 Ca -0.09 0.51 -0.56 0.00 -0.01 0.00 0.00 57.00 56.85 1kpq n GLN 121 Cb 0.46 -0.76 -0.07 0.00 1.02 0.00 0.00 30.24 30.88 1kpq n GLN 121 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.06 174.92 1kpq n SER 122 N -4.50 0.50 -3.61 1.08 3.41 -1.26 -4.69 113.62 104.55 1kpq n SER 122 Ca 0.04 1.15 0.03 0.00 -0.26 0.00 0.00 58.87 59.83 1kpq n SER 122 Cb 0.14 -1.02 0.00 0.00 -0.26 0.00 0.00 64.21 63.07 1kpq n SER 122 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1kpq s ASP 123 N 0.09 -0.01 0.05 4.04 1.01 -1.26 -4.59 116.67 115.99 1kpq s ASP 123 Ca 0.86 -0.04 -0.24 0.00 0.71 0.00 0.00 52.55 53.85 1kpq s ASP 123 Cb -1.13 0.04 -0.12 0.00 1.01 0.00 0.00 42.92 42.72 1kpq s ASP 123 CO 0.54 -0.08 1.36 -0.07 0.21 0.00 0.00 175.17 177.13 1kpq h LEU 124 N 2.00 -0.85 -0.40 1.23 -0.00 -1.97 1.49 115.31 116.82 1kpq h LEU 124 Ca -0.32 0.06 0.08 0.00 -0.00 0.00 0.00 57.88 57.70 1kpq h LEU 124 Cb 1.19 0.26 -0.09 0.00 -0.00 0.00 0.00 40.66 42.02 1kpq h LEU 124 CO 0.30 -0.47 -0.23 -0.07 -0.00 0.00 0.00 178.44 177.97 1kpq h LEU 125 N -0.74 -0.78 -2.06 1.67 -0.00 -1.95 0.53 115.31 111.98 1kpq h LEU 125 Ca -0.06 0.16 -0.01 0.00 -0.00 0.00 0.00 57.88 57.98 1kpq h LEU 125 Cb 0.61 0.40 -0.00 0.00 -0.00 0.00 0.00 40.66 41.67 1kpq h LEU 125 CO 0.03 -0.26 -0.03 1.23 -0.00 0.00 0.00 178.44 179.41 1kpq h GLY 126 N -0.16 0.00 1.36 0.83 0.00 -1.79 -0.42 103.07 102.89 1kpq h GLY 126 Ca 0.19 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.35 1kpq h GLY 126 CO -0.50 0.00 -0.54 1.41 0.00 0.00 0.00 176.54 176.92 1kpq h LEU 127 N 0.00 0.75 -0.54 3.11 3.38 0.69 -2.44 115.31 120.26 1kpq h LEU 127 Ca -0.00 -0.39 0.00 0.00 0.09 0.00 0.00 57.88 57.58 1kpq h LEU 127 Cb 0.06 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.60 1kpq h LEU 127 CO 0.00 1.14 0.00 0.40 0.09 0.00 0.00 178.44 180.07 1kpq h ILE 128 N 0.52 0.00 0.15 1.22 1.08 0.77 -2.94 117.51 118.31 1kpq h ILE 128 Ca 0.01 -0.64 -0.01 0.00 -0.39 0.00 0.00 64.86 63.83 1kpq h ILE 128 Cb 1.10 1.61 0.00 0.00 -3.07 0.00 0.00 36.82 36.46 1kpq h ILE 128 CO 0.11 0.00 -0.07 -0.61 -0.69 0.00 0.00 178.15 176.89 1kpq h GLN 129 N 0.00 -0.19 -0.38 2.37 5.75 -0.70 -0.90 115.11 121.05 1kpq h GLN 129 Ca 0.00 0.01 0.06 0.00 -0.15 0.00 0.00 58.65 58.57 1kpq h GLN 129 Cb 0.71 0.04 -0.05 0.00 1.07 0.00 0.00 27.48 29.25 1kpq h GLN 129 CO 0.00 0.25 0.06 -0.24 -2.65 0.00 0.00 178.83 176.25 1kpq h VAL 130 N -0.86 0.79 -0.90 2.39 3.04 -1.47 -1.05 116.25 118.20 1kpq h VAL 130 Ca -0.02 -0.06 0.00 0.00 -1.01 0.00 0.00 66.70 65.61 1kpq h VAL 130 Cb 0.53 0.59 -0.04 0.00 -2.01 0.00 0.00 31.29 30.36 1kpq h VAL 130 CO 0.03 0.03 0.58 0.24 -1.01 0.00 0.00 177.57 177.45 1kpq h MET 131 N 0.18 1.20 -0.31 4.17 2.86 -1.59 1.52 114.93 122.96 1kpq h MET 131 Ca 0.18 -0.08 0.05 0.00 -2.06 0.00 0.00 59.70 57.79 1kpq h MET 131 Cb 0.23 -0.26 -0.02 0.00 0.06 0.00 0.00 31.60 31.61 1kpq h MET 131 CO -0.25 0.81 0.21 0.82 1.06 0.00 0.00 176.91 179.56 1kpq h ILE 132 N 1.23 0.96 0.00 -1.22 2.04 0.05 0.42 117.51 120.99 1kpq h ILE 132 Ca 0.33 -0.07 0.00 0.00 1.00 0.00 0.00 64.86 66.11 1kpq h ILE 132 Cb -0.11 0.72 0.00 0.00 -0.74 0.00 0.00 36.82 36.69 1kpq h ILE 132 CO -0.07 0.04 -0.44 0.58 0.00 0.00 0.00 178.15 178.26 1kpq h VAL 133 N 0.22 0.00 -0.90 1.67 2.07 -0.08 -0.26 116.25 118.98 1kpq h VAL 133 Ca 0.14 -0.93 0.22 0.00 0.82 0.00 0.00 66.70 66.95 1kpq h VAL 133 Cb 0.27 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 29.88 1kpq h VAL 133 CO -0.02 0.00 -0.03 0.58 0.02 0.00 0.00 177.57 178.12 1kpq h VAL 134 N -0.93 0.15 0.00 2.57 2.07 0.22 0.72 116.25 121.05 1kpq h VAL 134 Ca 0.00 -0.02 -0.21 0.00 0.82 0.00 0.00 66.70 67.30 1kpq h VAL 134 Cb 0.44 0.10 -0.03 0.00 -1.52 0.00 0.00 31.29 30.27 1kpq h VAL 134 CO 0.00 0.01 -1.15 -0.26 0.02 0.00 0.00 177.57 176.19 1kpq h PHE 135 N 0.05 0.00 -0.37 1.57 0.04 -0.34 -3.24 116.94 114.64 1kpq h PHE 135 Ca 0.51 0.00 0.02 0.00 2.80 0.00 0.00 57.97 61.29 1kpq h PHE 135 Cb 0.95 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.08 1kpq h PHE 135 CO -0.51 0.86 0.25 0.78 -0.60 0.00 0.00 178.31 179.08 1kpq h GLY 136 N 3.31 0.48 0.83 -1.45 0.00 0.21 -2.11 103.07 104.35 1kpq h GLY 136 Ca -0.10 -0.17 -0.16 0.00 0.00 0.00 0.00 47.33 46.89 1kpq h GLY 136 CO 0.09 0.16 -0.64 -1.80 0.00 0.00 0.00 176.54 174.36 1kpq h ASP 137 N 0.44 0.57 -2.19 0.19 3.58 -0.57 -3.41 116.42 115.03 1kpq h ASP 137 Ca 0.14 -0.75 0.19 0.00 0.42 0.00 0.00 57.03 57.03 1kpq h ASP 137 Cb 0.03 -0.17 -0.33 0.00 1.72 0.00 0.00 39.33 40.58 1kpq h ASP 137 CO -0.03 1.25 0.84 -1.61 -2.88 0.00 0.00 179.24 176.80 1kpq s GLU 138 N -3.23 0.08 0.52 0.28 2.02 -0.79 -5.01 118.70 112.57 1kpq s GLU 138 Ca -0.13 0.11 -0.19 0.00 0.02 0.00 0.00 54.97 54.78 1kpq s GLU 138 Cb 0.04 0.04 -0.07 0.00 0.10 0.00 0.00 34.13 34.24 1kpq s GLU 138 CO 0.83 -0.01 1.05 -1.25 0.02 0.00 0.00 175.26 175.90 1kpq s PRO 139 N 0.19 3.62 0.19 0.39 0.04 -1.24 -4.30 135.00 133.89 1kpq s PRO 139 Ca 0.05 1.32 0.05 0.00 0.04 0.00 0.00 61.00 62.45 1kpq s PRO 139 Cb -0.05 -2.07 0.07 0.00 0.04 0.00 0.00 34.50 32.49 1kpq s PRO 139 CO -0.14 -0.57 1.43 -1.00 0.04 0.00 0.00 177.00 176.76 1kpq h PRO 140 N 1.17 0.15 -6.26 0.56 0.13 -1.93 -3.43 132.00 122.39 1kpq h PRO 140 Ca -0.49 -0.15 -0.56 0.00 -0.87 0.00 0.00 66.00 63.94 1kpq h PRO 140 Cb 1.22 0.04 -0.02 0.00 0.13 0.00 0.00 31.00 32.37 1kpq h PRO 140 CO 0.58 0.87 0.80 0.14 -0.23 0.00 0.00 178.00 180.17 1kpq s VAL 141 N -3.31 4.17 0.29 1.56 -7.23 -1.26 -3.95 120.40 110.67 1kpq s VAL 141 Ca -0.02 1.48 0.04 0.00 -1.81 0.00 0.00 61.98 61.66 1kpq s VAL 141 Cb 0.11 -3.95 -0.06 0.00 0.56 0.00 0.00 36.38 33.04 1kpq s VAL 141 CO 0.81 -0.05 0.02 0.12 -0.31 0.00 0.00 175.10 175.69 1kpq s PHE 142 N 2.74 1.86 0.00 2.82 2.19 -1.26 -4.87 117.98 121.46 1kpq s PHE 142 Ca 0.57 -0.90 0.00 0.00 0.33 0.00 0.00 56.93 56.93 1kpq s PHE 142 Cb -0.25 -1.16 0.00 0.00 -1.31 0.00 0.00 43.02 40.31 1kpq s PHE 142 CO 0.20 0.04 0.00 -1.13 1.83 0.00 0.00 175.22 176.17 1kpq n SER 143 N -0.60 0.00 -2.13 6.13 3.41 -1.26 -3.47 113.62 115.70 1kpq n SER 143 Ca -0.03 0.00 -0.03 0.00 -0.26 0.00 0.00 58.87 58.55 1kpq n SER 143 Cb 0.65 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.58 1kpq n SER 143 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 1kpq n ARG 144 N 0.00 -2.47 0.00 4.33 3.00 -1.26 -5.06 116.66 115.21 1kpq n ARG 144 Ca 0.00 2.09 0.12 0.00 -0.00 0.00 0.00 57.85 60.06 1kpq n ARG 144 Cb 0.00 -3.36 0.71 0.00 0.00 0.00 0.00 32.46 29.81 1kpq n ARG 144 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.63 177.28