#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 -3.15 0.00 3.14 -1.26 -5.01 118.33 112.05 1kpq n VAL 3 Ca 0.00 -1.33 -0.35 0.00 -2.96 0.00 0.00 64.34 59.70 1kpq n VAL 3 Cb 0.00 1.41 -0.06 0.00 -1.06 0.00 0.00 33.84 34.13 1kpq n VAL 3 CO 0.00 0.00 0.00 -0.44 -6.46 0.00 0.00 176.83 169.93 1kpq s SER 4 N -1.31 6.95 0.46 6.55 0.01 -1.26 -4.83 113.70 120.27 1kpq s SER 4 Ca 0.28 1.33 0.28 0.00 1.31 0.00 0.00 55.95 59.15 1kpq s SER 4 Cb 0.24 -2.39 1.33 0.00 0.21 0.00 0.00 66.02 65.42 1kpq s SER 4 CO -0.18 -0.02 1.74 1.05 0.41 0.00 0.00 173.24 176.24 1kpq h GLU 5 N 3.12 0.19 -0.10 12.44 4.11 -2.01 1.04 114.58 133.37 1kpq h GLU 5 Ca -0.48 -0.01 -0.21 0.00 0.07 0.00 0.00 59.36 58.72 1kpq h GLU 5 Cb 1.19 -0.04 0.01 0.00 0.50 0.00 0.00 28.75 30.41 1kpq h GLU 5 CO 0.65 0.13 -0.77 1.03 0.07 0.00 0.00 179.01 180.12 1kpq h SER 6 N 0.19 0.86 -0.31 3.06 0.87 -1.99 -2.35 113.55 113.89 1kpq h SER 6 Ca 0.65 -0.66 -0.09 0.00 -1.23 0.00 0.00 61.79 60.46 1kpq h SER 6 Cb 2.07 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 63.76 1kpq h SER 6 CO -0.23 1.39 -0.18 -0.61 -0.53 0.00 0.00 176.83 176.68 1kpq h GLN 7 N 0.40 0.66 -0.84 2.24 4.15 0.20 0.69 115.11 122.60 1kpq h GLN 7 Ca -0.07 -0.30 0.03 0.00 0.77 0.00 0.00 58.65 59.08 1kpq h GLN 7 Cb 1.42 -0.01 -0.05 0.00 0.21 0.00 0.00 27.48 29.04 1kpq h GLN 7 CO 0.16 0.89 0.54 1.25 -1.93 0.00 0.00 178.83 179.74 1kpq h LEU 8 N 0.42 0.90 -0.07 -2.39 5.85 0.65 1.15 115.31 121.82 1kpq h LEU 8 Ca 0.07 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.76 1kpq h LEU 8 Cb 0.71 -0.20 -0.00 0.00 0.37 0.00 0.00 40.66 41.53 1kpq h LEU 8 CO 0.05 0.62 -0.03 0.50 -0.34 0.00 0.00 178.44 179.25 1kpq h LYS 9 N 1.06 0.14 0.00 1.25 3.64 -1.28 0.11 116.57 121.50 1kpq h LYS 9 Ca 0.33 -0.06 -0.01 0.00 -1.27 0.00 0.00 60.65 59.64 1kpq h LYS 9 Cb -0.01 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 31.81 1kpq h LYS 9 CO -0.11 0.51 -0.06 -0.22 -2.27 0.00 0.00 179.45 177.29 1kpq h LYS 10 N -0.22 0.00 0.01 1.90 3.64 -0.33 1.43 116.57 123.00 1kpq h LYS 10 Ca 0.02 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.37 1kpq h LYS 10 Cb 0.46 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.28 1kpq h LYS 10 CO 0.01 0.06 -0.10 0.52 -2.27 0.00 0.00 179.45 177.67 1kpq h MET 11 N 0.00 0.05 -0.59 1.90 2.86 0.18 -3.30 114.93 116.03 1kpq h MET 11 Ca -0.00 -0.07 -0.01 0.00 -2.06 0.00 0.00 59.70 57.57 1kpq h MET 11 Cb 0.29 0.02 -0.00 0.00 0.06 0.00 0.00 31.60 31.96 1kpq h MET 11 CO 0.01 0.94 0.01 1.33 1.06 0.00 0.00 176.91 180.26 1kpq n VAL 12 N -4.59 2.78 1.85 -2.22 0.24 0.35 -4.25 118.33 112.49 1kpq n VAL 12 Ca -0.10 -1.41 0.13 0.00 -2.04 0.00 0.00 64.34 60.92 1kpq n VAL 12 Cb 0.48 -0.28 0.77 0.00 -1.47 0.00 0.00 33.84 33.33 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 0.61 0.00 0.00 -1.34 2.88 0.49 -2.27 113.62 113.99 1kpq n SER 13 Ca 0.28 -1.04 0.11 0.00 -1.33 0.00 0.00 58.87 56.89 1kpq n SER 13 Cb 1.21 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 64.57 1kpq n SER 13 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1kpq n LYS 14 N -0.94 0.24 -0.95 -1.46 4.76 -1.26 -4.97 118.16 113.58 1kpq n LYS 14 Ca 0.19 -0.06 -0.30 0.00 -2.87 0.00 0.00 58.31 55.28 1kpq n LYS 14 Cb 0.09 -1.52 0.17 0.00 -1.84 0.00 0.00 35.03 31.92 1kpq n LYS 14 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1kpq s TYR 15 N -3.18 1.97 -0.24 2.13 1.51 -0.96 -4.99 117.35 113.59 1kpq s TYR 15 Ca 0.03 1.38 0.02 0.00 -1.01 0.00 0.00 57.07 57.49 1kpq s TYR 15 Cb 0.15 -3.18 -0.19 0.00 -0.11 0.00 0.00 41.96 38.63 1kpq s TYR 15 CO 0.86 -2.77 -0.12 1.17 -1.11 0.00 0.00 175.55 173.58 1kpq n LYS 16 N -4.17 0.67 -1.31 -0.62 0.00 -1.18 -4.38 118.16 107.18 1kpq n LYS 16 Ca 0.07 0.16 -0.30 0.00 0.00 0.00 0.00 58.31 58.24 1kpq n LYS 16 Cb 0.54 -1.55 0.12 0.00 0.00 0.00 0.00 35.03 34.14 1kpq n LYS 16 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.40 178.06 1kpq n TYR 17 N -3.26 3.07 0.00 5.64 4.01 -1.02 -4.78 117.16 120.82 1kpq n TYR 17 Ca -0.43 -2.55 0.00 0.00 -0.16 0.00 0.00 57.90 54.76 1kpq n TYR 17 Cb 1.01 -1.20 0.00 0.00 -0.31 0.00 0.00 39.34 38.84 1kpq n TYR 17 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94 1kpq n ARG 18 N -1.00 0.00 -0.61 -0.72 1.74 -1.26 0.20 116.66 115.01 1kpq n ARG 18 Ca 0.60 0.95 0.48 0.00 -0.77 0.00 0.00 57.85 59.10 1kpq n ARG 18 Cb 1.03 -1.45 0.76 0.00 -1.02 0.00 0.00 32.46 31.78 1kpq n ARG 18 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 1kpq n ASP 19 N -2.79 0.09 -0.05 0.55 8.00 -1.26 0.21 116.55 121.30 1kpq n ASP 19 Ca 0.00 1.17 -0.13 0.00 0.71 0.00 0.00 54.79 56.55 1kpq n ASP 19 Cb 0.00 -0.58 -0.11 0.00 -0.02 0.00 0.00 41.12 40.41 1kpq n ASP 19 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 1kpq h LEU 20 N 0.00 -0.01 -1.94 0.64 -0.00 0.18 -1.38 115.31 112.79 1kpq h LEU 20 Ca 0.92 -0.80 -0.02 0.00 -0.00 0.00 0.00 57.88 57.98 1kpq h LEU 20 Cb 3.38 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 44.05 1kpq h LEU 20 CO -0.21 0.83 -0.10 0.74 -0.00 0.00 0.00 178.44 179.70 1kpq h THR 21 N -0.90 0.85 0.08 0.22 2.02 1.37 -0.58 112.91 115.98 1kpq h THR 21 Ca -0.00 -0.36 -0.27 0.00 0.77 0.00 0.00 66.41 66.55 1kpq h THR 21 Cb 0.81 1.21 0.03 0.00 -1.74 0.00 0.00 68.15 68.45 1kpq h THR 21 CO 0.00 0.09 -1.10 0.58 0.37 0.00 0.00 175.52 175.46 1kpq h VAL 22 N 0.00 1.31 0.24 3.16 2.07 0.24 -1.25 116.25 122.02 1kpq h VAL 22 Ca -0.00 -2.37 -0.01 0.00 0.82 0.00 0.00 66.70 65.14 1kpq h VAL 22 Cb 0.20 2.63 0.00 0.00 -1.52 0.00 0.00 31.29 32.60 1kpq h VAL 22 CO 0.01 0.72 -0.12 -0.09 0.02 0.00 0.00 177.57 178.11 1kpq h ARG 23 N 0.23 -0.31 -0.76 1.57 2.43 -0.40 0.21 114.38 117.34 1kpq h ARG 23 Ca -0.16 0.02 -0.05 0.00 -0.81 0.00 0.00 59.98 58.98 1kpq h ARG 23 Cb 1.78 0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 31.37 1kpq h ARG 23 CO 0.21 -0.17 0.28 1.05 -1.51 0.00 0.00 179.97 179.83 1kpq h GLU 24 N -0.38 1.15 -0.79 0.20 4.11 -1.23 0.15 114.58 117.78 1kpq h GLU 24 Ca -0.03 -0.22 -0.02 0.00 0.07 0.00 0.00 59.36 59.15 1kpq h GLU 24 Cb 0.29 -0.18 -0.04 0.00 0.50 0.00 0.00 28.75 29.32 1kpq h GLU 24 CO 0.05 0.95 0.41 1.15 0.07 0.00 0.00 179.01 181.65 1kpq h THR 25 N 1.11 1.24 -0.11 -1.06 2.02 -0.99 1.47 112.91 116.59 1kpq h THR 25 Ca 0.25 -0.63 -0.08 0.00 0.77 0.00 0.00 66.41 66.73 1kpq h THR 25 Cb 0.25 0.19 0.00 0.00 -1.74 0.00 0.00 68.15 66.86 1kpq h THR 25 CO -0.02 0.27 -0.23 1.62 0.37 0.00 0.00 175.52 177.54 1kpq h VAL 26 N 1.11 1.38 0.18 3.16 3.04 -0.09 -2.58 116.25 122.44 1kpq h VAL 26 Ca 0.28 -1.50 -0.01 0.00 -1.01 0.00 0.00 66.70 64.45 1kpq h VAL 26 Cb 0.06 2.08 0.00 0.00 -2.01 0.00 0.00 31.29 31.42 1kpq h VAL 26 CO -0.04 0.44 -0.08 -1.13 -1.01 0.00 0.00 177.57 175.74 1kpq h ASN 27 N -0.07 -0.20 -0.52 3.17 -1.24 -0.38 0.70 115.58 117.05 1kpq h ASN 27 Ca 0.00 -0.18 0.05 0.00 0.71 0.00 0.00 56.30 56.88 1kpq h ASN 27 Cb 0.82 0.05 -0.08 0.00 0.73 0.00 0.00 38.32 39.84 1kpq h ASN 27 CO 0.05 0.08 -0.44 0.58 -1.29 0.00 0.00 177.43 176.41 1kpq h VAL 28 N -0.48 0.00 0.53 2.57 2.07 0.20 1.65 116.25 122.79 1kpq h VAL 28 Ca -0.02 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.47 1kpq h VAL 28 Cb 0.37 0.00 0.01 0.00 -1.52 0.00 0.00 31.29 30.15 1kpq h VAL 28 CO 0.04 0.00 -0.25 0.16 0.02 0.00 0.00 177.57 177.53 1kpq h ILE 29 N -0.16 0.46 -0.92 4.57 3.07 -1.45 0.52 117.51 123.59 1kpq h ILE 29 Ca 0.09 -0.16 0.25 0.00 1.55 0.00 0.00 64.86 66.59 1kpq h ILE 29 Cb 0.39 0.52 -0.17 0.00 -0.27 0.00 0.00 36.82 37.30 1kpq h ILE 29 CO -0.58 0.03 0.08 0.74 -1.05 0.00 0.00 178.15 177.37 1kpq h THR 30 N -0.81 0.14 -0.28 0.16 2.02 0.13 0.83 112.91 115.09 1kpq h THR 30 Ca -0.07 -0.02 -0.06 0.00 0.77 0.00 0.00 66.41 67.02 1kpq h THR 30 Cb 0.59 0.07 -0.01 0.00 -1.74 0.00 0.00 68.15 67.05 1kpq h THR 30 CO 0.12 0.01 -0.06 0.25 0.37 0.00 0.00 175.52 176.21 1kpq h LEU 31 N 0.07 0.54 -7.29 2.58 7.12 0.27 -3.41 115.31 115.19 1kpq h LEU 31 Ca 0.56 -0.36 -0.54 0.00 0.13 0.00 0.00 57.88 57.67 1kpq h LEU 31 Cb 1.15 -0.15 -0.40 0.00 -0.53 0.00 0.00 40.66 40.73 1kpq h LEU 31 CO -0.82 0.78 -0.77 -0.31 -0.13 0.00 0.00 178.44 177.19 1kpq s TYR 32 N -4.79 1.35 -1.12 1.25 2.02 0.28 -5.02 117.35 111.33 1kpq s TYR 32 Ca -0.13 -1.17 -0.08 0.00 -0.37 0.00 0.00 57.07 55.31 1kpq s TYR 32 Cb 0.08 -1.25 -0.10 0.00 -0.40 0.00 0.00 41.96 40.29 1kpq s TYR 32 CO 0.77 -0.70 3.06 1.63 -1.57 0.00 0.00 175.55 178.75 1kpq n LYS 33 N 4.96 3.31 0.00 -0.62 4.76 -0.66 -3.64 118.16 126.26 1kpq n LYS 33 Ca -0.08 -2.05 0.00 0.00 -2.87 0.00 0.00 58.31 53.31 1kpq n LYS 33 Cb 0.45 -2.54 0.00 0.00 -1.84 0.00 0.00 35.03 31.10 1kpq n LYS 33 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 1kpq n ASP 34 N 2.95 0.68 -4.71 4.39 9.92 -1.26 -5.04 116.55 123.48 1kpq n ASP 34 Ca 0.66 0.00 -0.42 0.00 -0.53 0.00 0.00 54.79 54.50 1kpq n ASP 34 Cb 0.42 0.00 -0.03 0.00 -0.64 0.00 0.00 41.12 40.88 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 -5.13 4.36 -0.08 0.64 2.01 -1.24 -4.37 118.68 114.87 1kpq s LEU 35 Ca 0.00 2.40 -0.00 0.00 0.01 0.00 0.00 54.13 56.54 1kpq s LEU 35 Cb 0.00 -3.58 -0.03 0.00 0.01 0.00 0.00 46.19 42.59 1kpq s LEU 35 CO 0.00 -0.75 -0.04 -0.54 1.01 0.00 0.00 176.35 176.02 1kpq s LYS 36 N 1.57 2.90 0.21 1.70 1.02 0.20 -4.82 119.74 122.51 1kpq s LYS 36 Ca 0.68 -0.50 -0.30 0.00 0.02 0.00 0.00 55.97 55.87 1kpq s LYS 36 Cb -0.38 -2.68 -0.08 0.00 -0.52 0.00 0.00 37.83 34.16 1kpq s LYS 36 CO 0.30 0.64 1.10 -1.25 -0.92 0.00 0.00 175.35 175.22 1kpq s PRO 37 N -0.73 4.61 0.05 -1.68 0.04 -1.26 -2.09 135.00 133.94 1kpq s PRO 37 Ca 0.11 1.74 -0.00 0.00 0.04 0.00 0.00 61.00 62.89 1kpq s PRO 37 Cb -0.11 -3.25 -0.04 0.00 0.04 0.00 0.00 34.50 31.14 1kpq s PRO 37 CO 0.02 0.11 -0.04 0.08 0.04 0.00 0.00 177.00 177.21 1kpq s VAL 38 N -0.49 0.30 -0.19 -0.36 1.01 -0.43 -4.96 120.40 115.28 1kpq s VAL 38 Ca 0.48 -1.65 0.01 0.00 0.00 0.00 0.00 61.98 60.82 1kpq s VAL 38 Cb -0.30 -1.30 0.04 0.00 0.00 0.00 0.00 36.38 34.82 1kpq s VAL 38 CO 0.36 -0.87 -0.13 -0.22 0.00 0.00 0.00 175.10 174.25 1kpq s LEU 39 N -2.64 2.29 -0.07 3.92 1.98 -1.26 -1.28 118.68 121.62 1kpq s LEU 39 Ca 0.03 -0.83 -0.05 0.00 -2.89 0.00 0.00 54.13 50.39 1kpq s LEU 39 Cb 0.04 -1.31 0.03 0.00 0.66 0.00 0.00 46.19 45.60 1kpq s LEU 39 CO -0.07 -0.11 0.17 -0.62 -1.89 0.00 0.00 176.35 173.84 1kpq s ASP 40 N 1.35 -0.17 0.22 3.68 2.15 0.17 -4.97 116.67 119.11 1kpq s ASP 40 Ca 0.00 0.35 0.05 0.00 0.43 0.00 0.00 52.55 53.38 1kpq s ASP 40 Cb -0.15 0.30 -0.03 0.00 -0.30 0.00 0.00 42.92 42.74 1kpq s ASP 40 CO -0.09 -0.10 0.33 -0.94 -0.17 0.00 0.00 175.17 174.20 1kpq s SER 41 N 0.61 6.24 -0.17 -0.34 1.04 -1.26 -2.23 113.70 117.60 1kpq s SER 41 Ca -0.04 0.06 -0.01 0.00 0.48 0.00 0.00 55.95 56.44 1kpq s SER 41 Cb -0.06 -1.82 0.04 0.00 0.10 0.00 0.00 66.02 64.28 1kpq s SER 41 CO -0.03 -0.04 -0.04 -0.47 0.98 0.00 0.00 173.24 173.63 1kpq s TYR 42 N -1.95 1.64 -0.53 5.02 5.04 -0.70 -4.85 117.35 121.02 1kpq s TYR 42 Ca 0.34 -1.06 -0.28 0.00 -2.44 0.00 0.00 57.07 53.63 1kpq s TYR 42 Cb -0.09 -1.28 0.03 0.00 0.35 0.00 0.00 41.96 40.97 1kpq s TYR 42 CO 0.28 -0.61 1.13 0.54 -1.34 0.00 0.00 175.55 175.55 1kpq s VAL 43 N 1.65 4.15 0.63 3.14 0.11 -1.24 -1.88 120.40 126.96 1kpq s VAL 43 Ca 0.00 0.93 -0.09 0.00 -2.93 0.00 0.00 61.98 59.89 1kpq s VAL 43 Cb -0.15 -4.65 -0.01 0.00 -1.53 0.00 0.00 36.38 30.04 1kpq s VAL 43 CO -0.08 -1.17 1.00 -0.36 -3.33 0.00 0.00 175.10 171.16 1kpq s PHE 44 N 4.59 3.45 0.33 1.54 0.08 -1.00 -4.86 117.98 122.11 1kpq s PHE 44 Ca 0.43 1.03 0.16 0.00 0.12 0.00 0.00 56.93 58.67 1kpq s PHE 44 Cb -0.08 -2.79 1.16 0.00 -0.57 0.00 0.00 43.02 40.73 1kpq s PHE 44 CO 0.27 -0.83 1.45 -1.71 -0.10 0.00 0.00 175.22 174.30 1kpq n ASN 45 N -2.75 0.25 -2.70 1.36 5.15 -1.26 -2.55 115.26 112.76 1kpq n ASN 45 Ca 0.05 1.54 -0.05 0.00 -0.60 0.00 0.00 54.58 55.52 1kpq n ASN 45 Cb 0.56 -0.72 0.11 0.00 -0.53 0.00 0.00 39.78 39.20 1kpq n ASN 45 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 1kpq n ASP 46 N -5.13 -1.14 0.00 1.20 8.00 -1.26 -4.90 116.55 113.32 1kpq n ASP 46 Ca 0.33 -2.37 0.00 0.00 0.71 0.00 0.00 54.79 53.46 1kpq n ASP 46 Cb 1.11 0.63 0.00 0.00 -0.02 0.00 0.00 41.12 42.84 1kpq n ASP 46 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1kpq n GLY 47 N -0.88 -0.18 1.30 0.44 0.00 -1.06 -5.13 105.19 99.67 1kpq n GLY 47 Ca -0.06 0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.13 1kpq n GLY 47 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1kpq n SER 48 N -0.08 -7.80 -4.58 1.61 7.64 -1.25 -4.22 113.62 104.94 1kpq n SER 48 Ca 0.00 0.87 -0.39 0.00 1.01 0.00 0.00 58.87 60.37 1kpq n SER 48 Cb 0.18 -4.17 -0.02 0.00 -1.01 0.00 0.00 64.21 59.19 1kpq n SER 48 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1kpq s SER 49 N -6.96 6.30 0.08 6.43 0.01 -1.25 -2.38 113.70 115.92 1kpq s SER 49 Ca 0.00 -2.16 -0.31 0.00 1.31 0.00 0.00 55.95 54.79 1kpq s SER 49 Cb 0.00 -2.58 -0.09 0.00 0.21 0.00 0.00 66.02 63.56 1kpq s SER 49 CO 0.00 -1.74 1.82 -0.13 0.41 0.00 0.00 173.24 173.61 1kpq s ARG 50 N 4.92 4.15 -0.29 12.44 0.52 -0.79 -4.41 118.95 135.49 1kpq s ARG 50 Ca 0.58 2.52 -0.29 0.00 -0.52 0.00 0.00 55.73 58.02 1kpq s ARG 50 Cb 0.02 -3.77 -0.01 0.00 0.52 0.00 0.00 34.95 31.71 1kpq s ARG 50 CO 0.08 -0.85 1.57 -1.21 0.02 0.00 0.00 175.30 174.92 1kpq s GLU 51 N 3.26 3.66 0.05 3.54 2.02 -1.26 -1.72 118.70 128.26 1kpq s GLU 51 Ca 0.81 1.41 0.04 0.00 0.02 0.00 0.00 54.97 57.25 1kpq s GLU 51 Cb -0.43 -4.05 -0.03 0.00 0.10 0.00 0.00 34.13 29.72 1kpq s GLU 51 CO 0.36 -1.45 -0.11 -0.51 0.02 0.00 0.00 175.26 173.57 1kpq s LEU 52 N 5.51 2.25 -0.23 1.80 2.01 -0.94 -4.96 118.68 124.11 1kpq s LEU 52 Ca 0.69 -0.56 -0.09 0.00 0.01 0.00 0.00 54.13 54.18 1kpq s LEU 52 Cb -0.21 -0.37 -0.04 0.00 0.01 0.00 0.00 46.19 45.58 1kpq s LEU 52 CO 0.30 -0.12 0.12 0.00 1.01 0.00 0.00 176.35 177.67 1kpq s MET 53 N -1.58 3.95 0.18 1.70 0.23 -1.26 -0.65 119.30 121.87 1kpq s MET 53 Ca -0.05 -0.34 0.05 0.00 -1.03 0.00 0.00 55.69 54.32 1kpq s MET 53 Cb -0.10 -3.43 -0.04 0.00 -1.53 0.00 0.00 34.83 29.74 1kpq s MET 53 CO 0.01 0.03 0.20 0.54 -2.03 0.00 0.00 175.02 173.77 1kpq s ASN 54 N 1.09 5.76 -0.37 -1.18 2.20 -0.40 -2.19 114.94 119.85 1kpq s ASN 54 Ca 0.06 -0.07 0.00 0.00 -0.94 0.00 0.00 52.86 51.91 1kpq s ASN 54 Cb -0.14 -1.57 0.10 0.00 -2.00 0.00 0.00 41.25 37.64 1kpq s ASN 54 CO 0.04 0.04 0.12 -0.76 -2.94 0.00 0.00 177.10 173.60 1kpq s LEU 55 N -3.32 4.93 -0.12 3.54 1.43 -0.74 -1.31 118.68 123.10 1kpq s LEU 55 Ca 0.32 -2.02 -0.04 0.00 -1.03 0.00 0.00 54.13 51.36 1kpq s LEU 55 Cb -0.10 -1.74 -0.04 0.00 0.03 0.00 0.00 46.19 44.35 1kpq s LEU 55 CO 0.25 -0.45 0.03 0.28 0.23 0.00 0.00 176.35 176.69 1kpq s THR 56 N 1.05 4.56 0.26 5.49 -1.32 -0.89 -1.41 115.64 123.39 1kpq s THR 56 Ca 0.08 -0.14 -0.21 0.00 -1.21 0.00 0.00 61.69 60.21 1kpq s THR 56 Cb -0.21 -2.97 0.05 0.00 -1.51 0.00 0.00 72.50 67.86 1kpq s THR 56 CO -0.06 0.56 0.87 -0.83 -2.21 0.00 0.00 174.62 172.96 1kpq s GLY 57 N -0.49 0.05 -0.13 6.08 0.00 -0.98 0.58 107.32 112.43 1kpq s GLY 57 Ca 0.09 -0.33 -0.00 0.00 0.00 0.00 0.00 44.72 44.48 1kpq s GLY 57 CO 0.02 0.42 -0.09 -0.51 0.00 0.00 0.00 173.10 172.94 1kpq s THR 58 N -2.90 1.17 -0.01 0.90 -4.23 -1.26 -1.91 115.64 107.40 1kpq s THR 58 Ca 0.15 -0.41 -0.13 0.00 -1.18 0.00 0.00 61.69 60.12 1kpq s THR 58 Cb -0.04 -1.18 -0.05 0.00 1.34 0.00 0.00 72.50 72.57 1kpq s THR 58 CO 0.07 0.36 0.37 -0.63 -0.54 0.00 0.00 174.62 174.25 1kpq s ILE 59 N 1.65 5.10 0.03 2.99 1.01 -0.96 -4.82 121.20 126.20 1kpq s ILE 59 Ca 0.04 0.71 -0.30 0.00 0.00 0.00 0.00 60.65 61.10 1kpq s ILE 59 Cb -0.13 -3.66 -0.05 0.00 0.01 0.00 0.00 42.46 38.63 1kpq s ILE 59 CO -0.09 0.56 1.18 -2.16 0.00 0.00 0.00 174.94 174.43 1kpq s PRO 60 N -1.16 4.43 -0.36 2.79 0.04 -1.24 -1.58 135.00 137.92 1kpq s PRO 60 Ca 0.23 1.72 0.02 0.00 0.04 0.00 0.00 61.00 63.01 1kpq s PRO 60 Cb -0.16 -3.40 0.11 0.00 0.04 0.00 0.00 34.50 31.09 1kpq s PRO 60 CO 0.13 -0.28 0.12 0.08 0.04 0.00 0.00 177.00 177.08 1kpq s VAL 61 N 1.31 1.67 -0.88 -0.36 1.01 -0.03 -4.77 120.40 118.34 1kpq s VAL 61 Ca 0.58 -2.14 -0.25 0.00 0.00 0.00 0.00 61.98 60.17 1kpq s VAL 61 Cb -0.28 -2.22 0.00 0.00 0.00 0.00 0.00 36.38 33.89 1kpq s VAL 61 CO 0.28 -0.70 1.65 -2.16 0.00 0.00 0.00 175.10 174.17 1kpq s PRO 62 N 0.95 3.04 -1.14 2.72 0.04 -1.25 -0.41 135.00 138.95 1kpq s PRO 62 Ca 0.12 -0.45 -0.18 0.00 0.04 0.00 0.00 61.00 60.53 1kpq s PRO 62 Cb -0.20 -4.93 0.11 0.00 0.04 0.00 0.00 34.50 29.52 1kpq s PRO 62 CO -0.12 -2.66 1.46 -0.47 0.04 0.00 0.00 177.00 175.25 1kpq s TYR 63 N 7.38 3.05 0.00 0.56 5.04 0.55 -4.46 117.35 129.47 1kpq s TYR 63 Ca 0.55 -1.61 0.00 0.00 -2.44 0.00 0.00 57.07 53.57 1kpq s TYR 63 Cb -0.05 -4.50 0.00 0.00 0.35 0.00 0.00 41.96 37.76 1kpq s TYR 63 CO 0.02 -1.63 0.00 0.54 -1.34 0.00 0.00 175.55 173.14 1kpq n ARG 64 N 7.18 0.00 0.00 4.97 5.12 -1.26 -3.43 116.66 129.24 1kpq n ARG 64 Ca 0.37 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 56.29 1kpq n ARG 64 Cb 0.46 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.76 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 0.00 0.19 3.81 -0.13 0.00 -1.26 -5.12 105.19 102.68 1kpq n GLY 65 Ca 0.00 -0.10 -0.35 0.00 0.00 0.00 0.00 46.02 45.57 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 -0.98 7.05 -0.10 1.61 0.01 -1.22 -4.95 114.94 116.36 1kpq s ASN 66 Ca 0.00 1.55 -0.02 0.00 -0.71 0.00 0.00 52.86 53.68 1kpq s ASN 66 Cb 0.00 -2.47 -0.03 0.00 0.41 0.00 0.00 41.25 39.16 1kpq s ASN 66 CO 0.00 -0.12 -0.03 -0.89 -1.51 0.00 0.00 177.10 174.55 1kpq s THR 67 N -1.77 4.01 0.30 1.60 2.01 -1.25 0.21 115.64 120.75 1kpq s THR 67 Ca 0.51 -0.34 0.08 0.00 0.31 0.00 0.00 61.69 62.24 1kpq s THR 67 Cb -0.14 -2.70 -0.04 0.00 0.01 0.00 0.00 72.50 69.63 1kpq s THR 67 CO 0.19 0.57 0.15 -0.31 -0.69 0.00 0.00 174.62 174.53 1kpq s TYR 68 N -0.44 2.83 -0.82 4.92 1.51 0.45 -4.78 117.35 121.02 1kpq s TYR 68 Ca 0.07 -0.26 0.02 0.00 -1.01 0.00 0.00 57.07 55.89 1kpq s TYR 68 Cb -0.12 -1.50 0.29 0.00 -0.11 0.00 0.00 41.96 40.51 1kpq s TYR 68 CO 0.02 0.42 1.13 0.09 -1.11 0.00 0.00 175.55 176.10 1kpq n ASN 69 N -1.14 5.12 -4.48 2.29 3.02 -1.25 -0.86 115.26 117.96 1kpq n ASN 69 Ca -0.05 -3.49 -0.47 0.00 -0.03 0.00 0.00 54.58 50.55 1kpq n ASN 69 Cb 0.60 -0.91 -0.07 0.00 -0.61 0.00 0.00 39.78 38.78 1kpq n ASN 69 CO 0.00 0.00 0.00 -0.38 -2.62 0.00 0.00 177.26 174.26 1kpq n ILE 70 N 0.80 0.14 -2.49 2.41 2.08 -0.61 -4.61 119.36 117.09 1kpq n ILE 70 Ca 0.30 -0.34 -0.41 0.00 0.56 0.00 0.00 62.75 62.86 1kpq n ILE 70 Cb 0.37 -1.81 -0.04 0.00 -0.75 0.00 0.00 39.64 37.41 1kpq n ILE 70 CO 0.00 0.00 0.00 -2.16 0.56 0.00 0.00 176.55 174.95 1kpq s PRO 71 N 6.82 4.58 0.04 0.38 0.04 -1.26 -2.27 135.00 143.32 1kpq s PRO 71 Ca 1.09 1.75 -0.04 0.00 0.04 0.00 0.00 61.00 63.85 1kpq s PRO 71 Cb -0.74 -3.26 -0.02 0.00 0.04 0.00 0.00 34.50 30.52 1kpq s PRO 71 CO 0.44 0.06 0.06 0.96 0.04 0.00 0.00 177.00 178.56 1kpq s ILE 72 N -0.28 0.15 -0.00 0.56 -4.36 -0.80 -2.91 121.20 113.56 1kpq s ILE 72 Ca 0.50 -1.21 -0.00 0.00 -0.26 0.00 0.00 60.65 59.68 1kpq s ILE 72 Cb -0.30 -0.95 0.00 0.00 1.25 0.00 0.00 42.46 42.46 1kpq s ILE 72 CO 0.36 -0.67 0.00 0.00 0.24 0.00 0.00 174.94 174.87 1kpq s LEU 74 N 0.07 2.60 -0.12 0.00 0.20 -0.50 -2.43 118.68 118.50 1kpq s LEU 74 Ca -0.01 -0.97 0.01 0.00 0.69 0.00 0.00 54.13 53.85 1kpq s LEU 74 Cb -0.01 -1.15 0.02 0.00 -0.43 0.00 0.00 46.19 44.62 1kpq s LEU 74 CO -0.00 0.06 -0.12 0.26 -0.29 0.00 0.00 176.35 176.25 1kpq s TRP 75 N -2.32 1.85 0.48 5.38 0.52 -1.05 -1.79 118.94 122.01 1kpq s TRP 75 Ca 0.28 -0.95 0.03 0.00 0.02 0.00 0.00 56.10 55.48 1kpq s TRP 75 Cb -0.06 -1.40 0.01 0.00 -1.15 0.00 0.00 33.47 30.88 1kpq s TRP 75 CO 0.14 -0.55 0.68 -0.51 0.02 0.00 0.00 176.95 176.73 1kpq s LEU 76 N 1.38 3.52 0.11 2.99 2.01 -0.93 -2.30 118.68 125.47 1kpq s LEU 76 Ca 0.01 -0.01 -0.04 0.00 0.01 0.00 0.00 54.13 54.10 1kpq s LEU 76 Cb -0.13 -2.91 -0.03 0.00 0.01 0.00 0.00 46.19 43.13 1kpq s LEU 76 CO -0.07 -0.87 0.12 -1.48 1.01 0.00 0.00 176.35 175.06 1kpq s LEU 77 N -4.57 1.66 0.02 1.79 -0.00 -1.26 -4.62 118.68 111.71 1kpq s LEU 77 Ca 0.53 -0.99 -0.12 0.00 -0.00 0.00 0.00 54.13 53.55 1kpq s LEU 77 Cb -0.10 0.62 -0.33 0.00 -0.00 0.00 0.00 46.19 46.38 1kpq s LEU 77 CO 0.37 -0.74 0.96 -2.24 -0.00 0.00 0.00 176.35 174.69 1kpq h ASP 78 N 2.83 0.71 0.00 1.48 3.04 -1.94 -3.46 116.42 119.07 1kpq h ASP 78 Ca -0.34 -0.81 0.00 0.00 -3.24 0.00 0.00 57.03 52.64 1kpq h ASP 78 Cb 1.19 -0.23 0.00 0.00 -1.04 0.00 0.00 39.33 39.25 1kpq h ASP 78 CO 0.57 1.64 0.00 1.07 -2.04 0.00 0.00 179.24 180.49 1kpq n THR 79 N -3.65 0.00 -3.01 1.15 5.66 -1.26 -2.44 114.28 110.74 1kpq n THR 79 Ca -0.17 0.00 -0.17 0.00 -3.05 0.00 0.00 64.05 60.66 1kpq n THR 79 Cb 1.08 0.00 0.01 0.00 -1.55 0.00 0.00 70.33 69.88 1kpq n THR 79 CO 0.00 0.00 0.00 -0.31 -3.05 0.00 0.00 175.07 171.71 1kpq s TYR 80 N -0.55 2.77 0.15 1.09 1.51 -1.26 -2.26 117.35 118.81 1kpq s TYR 80 Ca 0.00 -0.40 -0.02 0.00 -1.01 0.00 0.00 57.07 55.63 1kpq s TYR 80 Cb 0.00 -2.38 -0.02 0.00 -0.11 0.00 0.00 41.96 39.45 1kpq s TYR 80 CO 0.00 -0.45 1.37 -1.00 -1.11 0.00 0.00 175.55 174.37 1kpq h PRO 81 N 0.62 0.39 0.00 -1.71 0.13 -2.01 -3.41 132.00 126.02 1kpq h PRO 81 Ca -0.40 -0.37 0.00 0.00 -0.87 0.00 0.00 66.00 64.36 1kpq h PRO 81 Cb 1.28 0.09 0.00 0.00 0.13 0.00 0.00 31.00 32.50 1kpq h PRO 81 CO 0.45 1.03 -0.32 0.66 -0.23 0.00 0.00 178.00 179.58 1kpq n TYR 82 N -3.78 0.17 0.00 1.56 4.02 -1.26 -5.07 117.16 112.80 1kpq n TYR 82 Ca -0.05 0.07 0.00 0.00 -0.01 0.00 0.00 57.90 57.91 1kpq n TYR 82 Cb 0.77 -0.32 0.00 0.00 -0.02 0.00 0.00 39.34 39.77 1kpq n TYR 82 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1kpq n ASN 83 N -3.28 0.00 -4.78 7.72 3.02 -0.96 -4.98 115.26 112.01 1kpq n ASN 83 Ca -0.05 0.00 -0.37 0.00 -0.03 0.00 0.00 54.58 54.14 1kpq n ASN 83 Cb 0.17 0.00 -0.04 0.00 -0.61 0.00 0.00 39.78 39.30 1kpq n ASN 83 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1kpq s PRO 84 N 0.00 4.19 0.89 3.52 0.04 -1.26 -4.76 135.00 137.61 1kpq s PRO 84 Ca 0.00 1.54 -0.12 0.00 0.04 0.00 0.00 61.00 62.46 1kpq s PRO 84 Cb 0.00 -2.58 0.12 0.00 0.04 0.00 0.00 34.50 32.08 1kpq s PRO 84 CO 0.00 -0.13 1.13 -1.25 0.04 0.00 0.00 177.00 176.79 1kpq s PRO 85 N -2.43 1.35 0.25 0.56 0.04 -1.26 -4.93 135.00 128.59 1kpq s PRO 85 Ca 0.57 0.37 0.07 0.00 0.04 0.00 0.00 61.00 62.05 1kpq s PRO 85 Cb -0.23 -1.86 -0.03 0.00 0.04 0.00 0.00 34.50 32.42 1kpq s PRO 85 CO 0.29 -2.07 0.23 0.42 0.04 0.00 0.00 177.00 175.91 1kpq s ILE 86 N -3.25 4.55 -0.06 0.56 1.01 -0.97 -4.98 121.20 118.06 1kpq s ILE 86 Ca 0.63 -1.33 0.05 0.00 0.00 0.00 0.00 60.65 60.01 1kpq s ILE 86 Cb -0.15 -3.48 -0.01 0.00 0.01 0.00 0.00 42.46 38.84 1kpq s ILE 86 CO 0.53 -0.34 -0.22 0.00 0.00 0.00 0.00 174.94 174.91 1kpq s PHE 88 N 0.02 0.12 0.24 0.00 0.08 -1.02 -2.50 117.98 114.92 1kpq s PHE 88 Ca -0.07 0.05 -0.30 0.00 0.12 0.00 0.00 56.93 56.74 1kpq s PHE 88 Cb -0.14 -0.24 -0.09 0.00 -0.57 0.00 0.00 43.02 41.99 1kpq s PHE 88 CO 0.04 -0.08 1.05 0.08 -0.10 0.00 0.00 175.22 176.21 1kpq s VAL 89 N 0.75 3.79 -0.34 -0.44 1.01 0.10 -2.46 120.40 122.82 1kpq s VAL 89 Ca -0.07 1.72 -0.09 0.00 0.00 0.00 0.00 61.98 63.54 1kpq s VAL 89 Cb -0.10 -4.10 0.02 0.00 0.00 0.00 0.00 36.38 32.20 1kpq s VAL 89 CO -0.02 0.38 0.16 -0.75 0.00 0.00 0.00 175.10 174.86 1kpq s LYS 90 N -1.04 2.98 1.12 2.72 2.47 -1.14 -4.52 119.74 122.33 1kpq s LYS 90 Ca 0.45 -0.95 -0.19 0.00 -1.56 0.00 0.00 55.97 53.71 1kpq s LYS 90 Cb -0.29 -3.58 0.27 0.00 -1.46 0.00 0.00 37.83 32.76 1kpq s LYS 90 CO 0.36 -0.57 1.24 -1.25 0.16 0.00 0.00 175.35 175.29 1kpq s PRO 91 N 1.54 -0.63 0.14 4.03 0.04 -1.26 -4.41 135.00 134.45 1kpq s PRO 91 Ca 0.02 -0.38 0.01 0.00 0.04 0.00 0.00 61.00 60.69 1kpq s PRO 91 Cb -0.18 -1.69 -0.04 0.00 0.04 0.00 0.00 34.50 32.62 1kpq s PRO 91 CO 0.05 -3.27 0.00 0.95 0.04 0.00 0.00 177.00 174.78 1kpq s THR 92 N -3.50 0.47 -0.02 1.26 -4.23 -1.24 -4.99 115.64 103.40 1kpq s THR 92 Ca 0.75 -1.94 0.06 0.00 -1.18 0.00 0.00 61.69 59.38 1kpq s THR 92 Cb -0.05 -1.97 -0.24 0.00 1.34 0.00 0.00 72.50 71.58 1kpq s THR 92 CO 0.55 -0.59 0.77 0.28 -0.54 0.00 0.00 174.62 175.09 1kpq h SER 93 N 2.83 0.13 -0.81 3.99 0.02 -1.99 -3.34 113.55 114.38 1kpq h SER 93 Ca -0.36 -0.23 -0.01 0.00 -0.84 0.00 0.00 61.79 60.35 1kpq h SER 93 Cb 1.19 -0.04 -0.04 0.00 0.14 0.00 0.00 62.40 63.65 1kpq h SER 93 CO 0.62 1.20 0.47 0.28 -1.14 0.00 0.00 176.83 178.26 1kpq h SER 94 N 0.02 0.99 -4.61 3.07 0.02 -1.99 -3.43 113.55 107.61 1kpq h SER 94 Ca -0.25 -0.08 -0.18 0.00 -0.84 0.00 0.00 61.79 60.44 1kpq h SER 94 Cb 1.98 -0.25 -0.23 0.00 0.14 0.00 0.00 62.40 64.04 1kpq h SER 94 CO 0.11 0.78 -0.68 0.00 -1.14 0.00 0.00 176.83 175.90 1kpq s MET 95 N -5.92 0.24 0.00 3.45 0.00 -1.25 -4.99 119.30 110.83 1kpq s MET 95 Ca -0.13 -0.40 0.00 0.00 0.00 0.00 0.00 55.69 55.16 1kpq s MET 95 Cb 0.16 0.09 0.00 0.00 0.00 0.00 0.00 34.83 35.08 1kpq s MET 95 CO 0.81 -0.04 0.00 -2.37 0.00 0.00 0.00 175.02 173.41 1kpq n THR 96 N 2.02 0.00 -4.61 3.16 5.66 -0.99 -3.63 114.28 115.89 1kpq n THR 96 Ca -0.20 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 60.51 1kpq n THR 96 Cb 0.56 -0.08 -0.17 0.00 -1.55 0.00 0.00 70.33 69.09 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 -0.13 1.59 -0.62 1.09 2.07 -1.20 -4.20 121.20 119.80 1kpq s ILE 97 Ca 0.00 -0.71 -0.28 0.00 -1.41 0.00 0.00 60.65 58.25 1kpq s ILE 97 Cb 0.00 -1.43 0.03 0.00 0.13 0.00 0.00 42.46 41.19 1kpq s ILE 97 CO 0.00 0.46 1.23 -0.75 -1.91 0.00 0.00 174.94 173.96 1kpq s LYS 98 N 0.82 3.43 0.24 3.50 2.20 0.51 -4.93 119.74 125.52 1kpq s LYS 98 Ca -0.10 0.15 -0.24 0.00 -0.36 0.00 0.00 55.97 55.43 1kpq s LYS 98 Cb -0.16 -4.06 -0.09 0.00 -1.51 0.00 0.00 37.83 32.02 1kpq s LYS 98 CO 0.01 -1.80 0.82 0.95 -0.36 0.00 0.00 175.35 174.96 1kpq s THR 99 N 5.20 4.38 0.00 3.43 -4.23 -1.26 -4.58 115.64 118.58 1kpq s THR 99 Ca 0.42 1.60 0.00 0.00 -1.18 0.00 0.00 61.69 62.53 1kpq s THR 99 Cb -0.08 -4.00 0.00 0.00 1.34 0.00 0.00 72.50 69.76 1kpq s THR 99 CO 0.23 0.28 0.00 0.61 -0.54 0.00 0.00 174.62 175.20 1kpq n GLY 100 N 0.93 3.74 0.05 3.99 0.00 0.49 -4.99 105.19 109.39 1kpq n GLY 100 Ca -0.02 -0.25 -0.02 0.00 0.00 0.00 0.00 46.02 45.74 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 -0.04 1.61 1.79 -1.94 -3.41 116.57 114.58 1kpq h LYS 101 Ca 0.00 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.45 1kpq h LYS 101 Cb 0.00 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.65 1kpq h LYS 101 CO 0.00 0.00 -0.06 1.12 -1.08 0.00 0.00 179.45 179.43 1kpq h HIS 102 N -0.78 0.14 -1.52 -1.35 2.07 -1.90 -3.39 115.15 108.42 1kpq h HIS 102 Ca 0.00 -0.05 -0.48 0.00 -2.85 0.00 0.00 60.37 57.00 1kpq h HIS 102 Cb 0.21 -0.03 -0.06 0.00 2.57 0.00 0.00 27.41 30.10 1kpq h HIS 102 CO -0.09 0.62 1.15 0.08 -3.07 0.00 0.00 177.93 176.63 1kpq s VAL 103 N -4.07 3.60 0.00 6.12 1.01 -1.25 0.19 120.40 126.00 1kpq s VAL 103 Ca -0.16 -0.13 0.00 0.00 0.00 0.00 0.00 61.98 61.69 1kpq s VAL 103 Cb 0.02 -4.44 0.00 0.00 0.00 0.00 0.00 36.38 31.96 1kpq s VAL 103 CO 0.70 -1.38 0.00 0.47 0.00 0.00 0.00 175.10 174.89 1kpq n ASP 104 N 11.41 -1.58 0.17 3.32 9.92 -0.28 -0.38 116.55 139.13 1kpq n ASP 104 Ca 0.25 0.00 0.12 0.00 -0.53 0.00 0.00 54.79 54.63 1kpq n ASP 104 Cb 0.50 0.00 0.16 0.00 -0.64 0.00 0.00 41.12 41.14 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 -1.96 0.86 -0.84 2.24 0.00 -1.91 -3.20 119.26 114.45 1kpq h ALA 105 Ca 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 54.91 54.41 1kpq h ALA 105 Cb 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 17.79 17.52 1kpq h ALA 105 CO 0.00 0.00 0.44 0.09 0.00 0.00 0.00 179.25 179.78 1kpq n ASN 106 N -2.85 4.81 -4.05 0.00 3.02 -1.26 -4.92 115.26 110.01 1kpq n ASN 106 Ca 0.03 -3.72 -0.33 0.00 -0.03 0.00 0.00 54.58 50.53 1kpq n ASN 106 Cb 0.52 -0.80 -0.03 0.00 -0.61 0.00 0.00 39.78 38.87 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 -1.03 -0.45 3.44 7.41 0.00 -1.21 -4.83 105.19 108.52 1kpq n GLY 107 Ca 0.54 0.25 -0.29 0.00 0.00 0.00 0.00 46.02 46.51 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 -6.93 1.67 -0.68 1.61 2.20 -1.26 0.02 119.74 116.38 1kpq s LYS 108 Ca 0.19 -1.22 -0.27 0.00 -0.36 0.00 0.00 55.97 54.31 1kpq s LYS 108 Cb -0.09 -2.04 0.03 0.00 -1.51 0.00 0.00 37.83 34.23 1kpq s LYS 108 CO 0.94 0.48 1.22 0.42 -0.36 0.00 0.00 175.35 178.05 1kpq s ILE 109 N -1.08 3.87 -0.65 5.43 -1.09 -1.04 -1.13 121.20 125.51 1kpq s ILE 109 Ca 0.16 0.52 0.02 0.00 -2.23 0.00 0.00 60.65 59.12 1kpq s ILE 109 Cb -0.10 -4.83 0.38 0.00 -1.58 0.00 0.00 42.46 36.33 1kpq s ILE 109 CO 0.08 -1.65 1.55 0.00 -1.23 0.00 0.00 174.94 173.69 1kpq n TYR 110 N 8.93 3.21 -2.54 3.97 9.36 0.51 -4.74 117.16 135.87 1kpq n TYR 110 Ca 0.04 -2.75 -0.34 0.00 3.32 0.00 0.00 57.90 58.17 1kpq n TYR 110 Cb 0.49 -0.63 -0.03 0.00 -0.63 0.00 0.00 39.34 38.53 1kpq n TYR 110 CO 0.00 0.00 0.00 -0.51 0.22 0.00 0.00 176.86 176.57 1kpq s LEU 111 N -3.81 3.84 0.41 2.98 1.43 -1.26 -4.19 118.68 118.08 1kpq s LEU 111 Ca 0.50 1.91 0.27 0.00 -1.03 0.00 0.00 54.13 55.78 1kpq s LEU 111 Cb 0.41 -4.56 0.87 0.00 0.03 0.00 0.00 46.19 42.94 1kpq s LEU 111 CO -0.30 -0.77 1.78 1.55 0.23 0.00 0.00 176.35 178.84 1kpq h PRO 112 N 1.54 0.00 0.00 1.29 0.13 -1.97 -2.93 132.00 130.06 1kpq h PRO 112 Ca -0.49 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.46 1kpq h PRO 112 Cb 1.22 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.32 1kpq h PRO 112 CO 0.59 0.00 -0.88 -0.92 -0.23 0.00 0.00 178.00 176.56 1kpq h TYR 113 N 0.00 0.00 0.01 1.56 3.20 -1.94 -3.20 116.97 116.60 1kpq h TYR 113 Ca 0.00 0.00 -0.20 0.00 3.14 0.00 0.00 58.73 61.67 1kpq h TYR 113 Cb 0.69 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 38.95 1kpq h TYR 113 CO 0.00 0.84 -0.90 1.25 -1.64 0.00 0.00 178.16 177.71 1kpq h LEU 114 N 0.00 0.29 0.02 2.82 6.46 -1.91 -1.64 115.31 121.35 1kpq h LEU 114 Ca -0.02 -0.24 0.00 0.00 -0.12 0.00 0.00 57.88 57.50 1kpq h LEU 114 Cb 1.66 -0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 41.49 1kpq h LEU 114 CO 0.11 1.05 -0.03 -0.74 -0.62 0.00 0.00 178.44 178.20 1kpq h HIS 115 N 0.12 -0.09 -0.92 1.25 2.76 -1.55 -2.53 115.15 114.20 1kpq h HIS 115 Ca -0.05 0.00 -0.58 0.00 -2.20 0.00 0.00 60.37 57.54 1kpq h HIS 115 Cb 1.53 0.04 -0.29 0.00 1.55 0.00 0.00 27.41 30.24 1kpq h HIS 115 CO 0.03 -0.06 0.56 -1.91 -1.30 0.00 0.00 177.93 175.26 1kpq n GLU 116 N -5.14 2.58 -2.64 5.26 2.13 -1.21 -4.92 120.64 116.70 1kpq n GLU 116 Ca -0.07 -3.29 -0.42 0.00 0.66 0.00 0.00 57.16 54.04 1kpq n GLU 116 Cb 0.07 -2.22 -0.03 0.00 0.27 0.00 0.00 31.44 29.53 1kpq n GLU 116 CO 0.00 0.00 0.00 -0.46 -0.41 0.00 0.00 177.13 176.26 1kpq s TRP 117 N -3.61 2.49 -0.00 4.31 -0.00 -0.62 -4.66 118.94 116.85 1kpq s TRP 117 Ca 0.60 -0.01 0.00 0.00 -0.00 0.00 0.00 56.10 56.68 1kpq s TRP 117 Cb 0.48 -4.48 0.00 0.00 -0.00 0.00 0.00 33.47 29.47 1kpq s TRP 117 CO 0.03 -1.80 0.71 1.63 -0.00 0.00 0.00 176.95 177.52 1kpq n LYS 118 N 8.64 0.01 -1.27 5.86 5.02 -1.26 -4.94 118.16 130.23 1kpq n LYS 118 Ca 0.03 -0.72 0.14 0.00 -2.02 0.00 0.00 58.31 55.75 1kpq n LYS 118 Cb 0.48 -0.50 -0.07 0.00 -0.02 0.00 0.00 35.03 34.92 1kpq n LYS 118 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 1kpq n HIS 119 N -0.01 -3.09 0.48 2.13 -0.00 -1.23 -4.84 115.22 108.67 1kpq n HIS 119 Ca 0.00 1.68 0.13 0.00 -0.00 0.00 0.00 57.72 59.53 1kpq n HIS 119 Cb 0.58 -2.81 0.45 0.00 -0.00 0.00 0.00 29.99 28.21 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 -1.35 0.00 -0.29 -1.40 0.13 -2.00 -3.44 132.00 123.64 1kpq h PRO 120 Ca -0.13 0.00 0.03 0.00 -0.87 0.00 0.00 66.00 65.02 1kpq h PRO 120 Cb 1.18 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.28 1kpq h PRO 120 CO 0.05 0.00 -0.17 0.00 -0.23 0.00 0.00 178.00 177.65 1kpq n GLN 121 N -2.35 -0.13 -3.02 0.86 10.64 -1.26 -4.46 117.38 117.66 1kpq n GLN 121 Ca 0.04 0.98 -0.23 0.00 -1.83 0.00 0.00 57.00 55.96 1kpq n GLN 121 Cb 0.34 -1.46 0.01 0.00 -0.86 0.00 0.00 30.24 28.27 1kpq n GLN 121 CO 0.00 0.00 0.00 0.45 -1.83 0.00 0.00 177.06 175.68 1kpq s SER 122 N -3.84 5.88 -0.30 2.61 0.15 -1.26 -4.93 113.70 112.01 1kpq s SER 122 Ca -0.03 0.29 -0.29 0.00 0.70 0.00 0.00 55.95 56.62 1kpq s SER 122 Cb 0.03 -1.57 0.20 0.00 -1.71 0.00 0.00 66.02 62.97 1kpq s SER 122 CO 0.18 -0.66 1.39 1.51 1.20 0.00 0.00 173.24 176.86 1kpq s ASP 123 N -4.20 -0.01 0.39 5.45 1.47 -1.26 -3.54 116.67 114.96 1kpq s ASP 123 Ca 0.48 0.01 0.24 0.00 1.18 0.00 0.00 52.55 54.46 1kpq s ASP 123 Cb -0.10 0.01 1.38 0.00 -0.34 0.00 0.00 42.92 43.87 1kpq s ASP 123 CO 0.38 -0.01 1.58 0.25 0.68 0.00 0.00 175.17 178.05 1kpq h LEU 124 N 2.06 0.29 0.59 2.11 7.12 -1.98 1.55 115.31 127.05 1kpq h LEU 124 Ca -0.08 0.23 -0.03 0.00 0.13 0.00 0.00 57.88 58.13 1kpq h LEU 124 Cb 1.19 0.23 0.01 0.00 -0.53 0.00 0.00 40.66 41.56 1kpq h LEU 124 CO 0.21 -0.38 -0.28 -0.07 -0.13 0.00 0.00 178.44 177.79 1kpq h LEU 125 N 0.01 -0.67 -2.67 2.25 -0.00 -1.95 -2.64 115.31 109.64 1kpq h LEU 125 Ca 0.85 0.02 0.00 0.00 -0.00 0.00 0.00 57.88 58.75 1kpq h LEU 125 Cb 2.39 0.17 -0.00 0.00 -0.00 0.00 0.00 40.66 43.23 1kpq h LEU 125 CO -0.68 -0.27 0.10 1.23 -0.00 0.00 0.00 178.44 178.83 1kpq h GLY 126 N -1.20 0.00 0.58 0.83 0.00 -0.43 -0.50 103.07 102.34 1kpq h GLY 126 Ca -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.24 1kpq h GLY 126 CO 0.13 0.00 -0.10 1.41 0.00 0.00 0.00 176.54 177.98 1kpq h LEU 127 N 0.00 -0.25 -1.49 3.11 -0.00 0.21 -1.31 115.31 115.58 1kpq h LEU 127 Ca 0.00 -0.26 0.00 0.00 -0.00 0.00 0.00 57.88 57.62 1kpq h LEU 127 Cb 0.21 0.06 0.00 0.00 -0.00 0.00 0.00 40.66 40.94 1kpq h LEU 127 CO -0.00 0.17 0.00 0.40 -0.00 0.00 0.00 178.44 179.01 1kpq h ILE 128 N -0.72 0.00 0.32 1.22 5.03 -0.94 -2.74 117.51 119.68 1kpq h ILE 128 Ca -0.03 -0.45 -0.02 0.00 -0.12 0.00 0.00 64.86 64.25 1kpq h ILE 128 Cb 0.49 1.42 0.00 0.00 -3.03 0.00 0.00 36.82 35.70 1kpq h ILE 128 CO 0.05 0.00 -0.15 -0.61 -0.68 0.00 0.00 178.15 176.76 1kpq h GLN 129 N 0.00 -0.41 -0.52 2.37 4.15 -0.92 -1.34 115.11 118.45 1kpq h GLN 129 Ca 0.00 0.03 0.08 0.00 0.77 0.00 0.00 58.65 59.53 1kpq h GLN 129 Cb 0.46 0.09 -0.06 0.00 0.21 0.00 0.00 27.48 28.18 1kpq h GLN 129 CO 0.00 -0.08 0.15 -0.24 -1.93 0.00 0.00 178.83 176.73 1kpq h VAL 130 N -0.93 0.77 -0.99 2.39 3.04 -1.15 -0.15 116.25 119.22 1kpq h VAL 130 Ca -0.04 -0.11 0.05 0.00 -1.01 0.00 0.00 66.70 65.59 1kpq h VAL 130 Cb 0.51 0.43 -0.06 0.00 -2.01 0.00 0.00 31.29 30.16 1kpq h VAL 130 CO 0.07 0.06 0.65 0.24 -1.01 0.00 0.00 177.57 177.57 1kpq h MET 131 N 0.31 1.17 -0.03 4.17 2.86 -1.53 1.41 114.93 123.29 1kpq h MET 131 Ca 0.26 -0.07 -0.04 0.00 -2.06 0.00 0.00 59.70 57.79 1kpq h MET 131 Cb 0.31 -0.26 -0.01 0.00 0.06 0.00 0.00 31.60 31.70 1kpq h MET 131 CO -0.29 0.77 -0.16 0.82 1.06 0.00 0.00 176.91 179.11 1kpq h ILE 132 N 1.20 1.13 0.00 -1.22 2.04 0.13 0.52 117.51 121.31 1kpq h ILE 132 Ca 0.41 -0.61 0.00 0.00 1.00 0.00 0.00 64.86 65.67 1kpq h ILE 132 Cb 0.10 1.29 0.00 0.00 -0.74 0.00 0.00 36.82 37.47 1kpq h ILE 132 CO -0.15 0.18 -0.17 0.58 0.00 0.00 0.00 178.15 178.59 1kpq h VAL 133 N 0.04 0.00 -0.97 1.67 2.07 0.30 -0.47 116.25 118.89 1kpq h VAL 133 Ca 0.01 -0.52 0.19 0.00 0.82 0.00 0.00 66.70 67.20 1kpq h VAL 133 Cb 0.31 0.00 -0.18 0.00 -1.52 0.00 0.00 31.29 29.90 1kpq h VAL 133 CO 0.02 0.00 -0.26 0.58 0.02 0.00 0.00 177.57 177.93 1kpq h VAL 134 N -0.52 0.02 0.01 2.57 2.07 0.18 1.19 116.25 121.77 1kpq h VAL 134 Ca 0.00 0.00 -0.19 0.00 0.82 0.00 0.00 66.70 67.33 1kpq h VAL 134 Cb 0.17 0.02 -0.02 0.00 -1.52 0.00 0.00 31.29 29.94 1kpq h VAL 134 CO 0.00 0.00 -0.89 -0.26 0.02 0.00 0.00 177.57 176.44 1kpq h PHE 135 N -0.00 0.13 0.00 1.57 0.04 -1.06 -3.04 116.94 114.58 1kpq h PHE 135 Ca 0.45 -0.08 0.00 0.00 2.80 0.00 0.00 57.97 61.15 1kpq h PHE 135 Cb 0.70 -0.01 0.00 0.00 2.20 0.00 0.00 35.95 38.83 1kpq h PHE 135 CO -0.77 0.92 0.00 0.41 -0.60 0.00 0.00 178.31 178.28 1kpq n GLY 136 N 0.95 -0.88 0.11 -1.45 0.00 0.38 -2.24 105.19 102.07 1kpq n GLY 136 Ca -0.02 0.06 -0.22 0.00 0.00 0.00 0.00 46.02 45.83 1kpq n GLY 136 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1kpq n ASP 137 N -1.85 1.90 -3.53 1.61 8.00 0.66 -4.64 116.55 118.71 1kpq n ASP 137 Ca 0.01 0.39 -0.17 0.00 0.71 0.00 0.00 54.79 55.73 1kpq n ASP 137 Cb 0.10 -0.94 -0.06 0.00 -0.02 0.00 0.00 41.12 40.20 1kpq n ASP 137 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1kpq s GLU 138 N -2.40 1.06 -0.32 -1.24 2.02 -0.95 -4.94 118.70 111.94 1kpq s GLU 138 Ca -0.29 0.09 -0.29 0.00 0.02 0.00 0.00 54.97 54.50 1kpq s GLU 138 Cb 0.07 0.50 -0.00 0.00 0.10 0.00 0.00 34.13 34.79 1kpq s GLU 138 CO 0.61 -0.36 1.37 -1.25 0.02 0.00 0.00 175.26 175.65 1kpq s PRO 139 N -1.66 3.81 0.00 0.39 0.04 -1.26 -4.34 135.00 131.98 1kpq s PRO 139 Ca -0.09 1.22 0.25 0.00 0.04 0.00 0.00 61.00 62.42 1kpq s PRO 139 Cb -0.01 -3.94 1.48 0.00 0.04 0.00 0.00 34.50 32.07 1kpq s PRO 139 CO 0.05 -1.26 1.84 -0.35 0.04 0.00 0.00 177.00 177.33 1kpq n PRO 140 N 7.55 0.77 0.00 0.56 -0.04 -1.26 -3.75 135.00 138.83 1kpq n PRO 140 Ca 0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.62 1kpq n PRO 140 Cb 0.47 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.43 1kpq n PRO 140 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 1kpq n VAL 141 N -1.00 0.00 -1.37 0.52 0.31 -1.26 0.18 118.33 115.70 1kpq n VAL 141 Ca 0.19 0.41 0.18 0.00 -0.01 0.00 0.00 64.34 65.10 1kpq n VAL 141 Cb 0.09 -1.29 -0.06 0.00 -0.91 0.00 0.00 33.84 31.66 1kpq n VAL 141 CO 0.00 0.00 0.00 0.33 -1.32 0.00 0.00 176.83 175.84 1kpq n PHE 142 N -1.93 -3.44 -2.14 3.52 7.35 -1.25 0.19 117.46 119.77 1kpq n PHE 142 Ca 0.00 1.77 -0.24 0.00 -0.76 0.00 0.00 57.45 58.22 1kpq n PHE 142 Cb 0.00 -3.12 0.02 0.00 0.35 0.00 0.00 39.48 36.73 1kpq n PHE 142 CO 0.00 0.00 0.00 0.43 -0.76 0.00 0.00 176.76 176.43 1kpq n SER 143 N -4.32 4.75 -4.27 -2.13 7.64 -1.26 -2.34 113.62 111.68 1kpq n SER 143 Ca -0.02 -3.68 -0.38 0.00 1.01 0.00 0.00 58.87 55.80 1kpq n SER 143 Cb 0.67 -0.37 -0.15 0.00 -1.01 0.00 0.00 64.21 63.35 1kpq n SER 143 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 1kpq n ARG 144 N -0.66 0.00 0.00 1.43 0.63 -1.26 -4.73 116.66 112.07 1kpq n ARG 144 Ca 0.42 0.00 0.12 0.00 -0.92 0.00 0.00 57.85 57.46 1kpq n ARG 144 Cb 0.91 -1.40 0.71 0.00 0.45 0.00 0.00 32.46 33.13 1kpq n ARG 144 CO 0.00 0.00 0.00 -0.35 -2.51 0.00 0.00 177.63 174.77