#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 -0.22 -0.47 0.00 0.31 -1.26 -5.09 118.33 111.61 1kpq n VAL 3 Ca 0.00 -4.12 0.06 0.00 -0.01 0.00 0.00 64.34 60.27 1kpq n VAL 3 Cb 0.00 -0.26 -0.03 0.00 -0.91 0.00 0.00 33.84 32.64 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 0.46 -2.69 -0.28 4.52 2.88 -1.26 -3.18 113.62 114.07 1kpq n SER 4 Ca 0.22 0.39 0.13 0.00 -1.33 0.00 0.00 58.87 58.28 1kpq n SER 4 Cb 0.65 -1.55 0.38 0.00 -0.75 0.00 0.00 64.21 62.94 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 -0.45 0.66 -1.01 -1.46 5.08 -1.99 0.84 114.58 116.25 1kpq h GLU 5 Ca -0.04 -0.04 0.24 0.00 -1.00 0.00 0.00 59.36 58.51 1kpq h GLU 5 Cb 0.44 -0.15 -0.12 0.00 0.50 0.00 0.00 28.75 29.42 1kpq h GLU 5 CO 0.02 0.44 0.60 0.77 -1.00 0.00 0.00 179.01 179.84 1kpq h SER 6 N 0.68 0.69 0.01 1.42 0.02 -1.99 1.41 113.55 115.78 1kpq h SER 6 Ca 0.47 0.13 -0.00 0.00 -0.84 0.00 0.00 61.79 61.54 1kpq h SER 6 Cb 0.79 0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.34 1kpq h SER 6 CO -0.23 0.14 -0.00 -0.61 -1.14 0.00 0.00 176.83 174.99 1kpq h GLN 7 N 0.61 -0.01 0.00 3.45 5.75 -0.81 -2.29 115.11 121.80 1kpq h GLN 7 Ca 0.63 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 59.13 1kpq h GLN 7 Cb 1.18 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.73 1kpq h GLN 7 CO -0.45 0.82 0.05 1.25 -2.65 0.00 0.00 178.83 177.85 1kpq h LEU 8 N -0.90 0.00 0.04 -2.39 5.85 -0.55 0.30 115.31 117.66 1kpq h LEU 8 Ca -0.00 0.00 -0.07 0.00 0.84 0.00 0.00 57.88 58.64 1kpq h LEU 8 Cb 0.84 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.87 1kpq h LEU 8 CO 0.00 0.00 -0.36 0.50 -0.34 0.00 0.00 178.44 178.25 1kpq h LYS 9 N 0.00 0.08 0.00 1.25 3.64 0.19 -1.98 116.57 119.75 1kpq h LYS 9 Ca 0.00 -0.14 -0.01 0.00 -1.27 0.00 0.00 60.65 59.23 1kpq h LYS 9 Cb 0.10 0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 31.97 1kpq h LYS 9 CO 0.00 1.07 -0.05 -0.22 -2.27 0.00 0.00 179.45 177.98 1kpq h LYS 10 N -0.82 0.00 0.16 1.90 3.64 -0.58 1.31 116.57 122.17 1kpq h LYS 10 Ca -0.08 0.00 -0.26 0.00 -1.27 0.00 0.00 60.65 59.05 1kpq h LYS 10 Cb 1.21 0.00 0.02 0.00 -0.41 0.00 0.00 32.23 33.04 1kpq h LYS 10 CO 0.02 0.05 -1.21 0.52 -2.27 0.00 0.00 179.45 176.56 1kpq h MET 11 N 0.00 0.34 -0.63 1.90 2.86 -1.04 -3.30 114.93 115.06 1kpq h MET 11 Ca -0.00 -0.59 0.00 0.00 -2.06 0.00 0.00 59.70 57.05 1kpq h MET 11 Cb 0.19 0.22 0.00 0.00 0.06 0.00 0.00 31.60 32.07 1kpq h MET 11 CO 0.01 1.28 0.00 1.33 1.06 0.00 0.00 176.91 180.59 1kpq n VAL 12 N -3.94 2.23 0.72 -2.22 0.24 -0.74 -4.24 118.33 110.38 1kpq n VAL 12 Ca -0.19 -1.23 0.08 0.00 -2.04 0.00 0.00 64.34 60.96 1kpq n VAL 12 Cb 0.93 -0.12 0.40 0.00 -1.47 0.00 0.00 33.84 33.58 1kpq n VAL 12 CO 0.00 0.00 0.00 -1.20 -2.14 0.00 0.00 176.83 173.49 1kpq n SER 13 N 0.82 0.00 -0.05 -1.34 7.64 0.44 -2.20 113.62 118.93 1kpq n SER 13 Ca 0.26 0.20 -0.18 0.00 1.01 0.00 0.00 58.87 60.16 1kpq n SER 13 Cb 1.02 -0.36 -0.14 0.00 -1.01 0.00 0.00 64.21 63.73 1kpq n SER 13 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1kpq n LYS 14 N -1.36 0.70 -1.67 1.43 4.01 -1.26 -4.92 118.16 115.09 1kpq n LYS 14 Ca 0.07 0.21 -0.56 0.00 -0.51 0.00 0.00 58.31 57.51 1kpq n LYS 14 Cb 0.16 -1.65 -0.07 0.00 -0.51 0.00 0.00 35.03 32.96 1kpq n LYS 14 CO 0.00 0.00 0.00 0.66 -1.11 0.00 0.00 177.40 176.95 1kpq n TYR 15 N -3.29 1.85 0.23 2.13 4.02 -0.94 -4.87 117.16 116.29 1kpq n TYR 15 Ca -0.34 0.60 -0.11 0.00 -0.01 0.00 0.00 57.90 58.03 1kpq n TYR 15 Cb 1.04 -2.40 -0.06 0.00 -0.02 0.00 0.00 39.34 37.90 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 6.25 -0.65 -1.83 -0.72 3.64 -1.85 -2.60 116.57 118.81 1kpq h LYS 16 Ca -0.47 0.04 -0.23 0.00 -1.27 0.00 0.00 60.65 58.72 1kpq h LYS 16 Cb 1.33 0.15 -0.09 0.00 -0.41 0.00 0.00 32.23 33.20 1kpq h LYS 16 CO 0.90 -0.43 0.15 2.48 -2.27 0.00 0.00 179.45 180.28 1kpq n TYR 17 N -4.19 0.83 -0.30 1.91 4.11 -1.24 -4.43 117.16 113.84 1kpq n TYR 17 Ca -0.08 -1.60 -0.05 0.00 -0.00 0.00 0.00 57.90 56.17 1kpq n TYR 17 Cb 0.29 -1.01 0.08 0.00 -0.00 0.00 0.00 39.34 38.71 1kpq n TYR 17 CO 0.00 0.00 0.00 0.07 -0.00 0.00 0.00 176.86 176.93 1kpq h ARG 18 N 1.86 1.21 -0.83 -3.48 0.11 -1.75 0.88 114.38 112.37 1kpq h ARG 18 Ca 0.20 -0.19 0.09 0.00 0.10 0.00 0.00 59.98 60.19 1kpq h ARG 18 Cb 1.01 -0.21 -0.06 0.00 1.11 0.00 0.00 29.97 31.82 1kpq h ARG 18 CO 0.46 0.94 0.54 0.22 0.10 0.00 0.00 179.97 182.23 1kpq h ASP 19 N 1.19 0.73 0.05 0.08 1.82 -1.85 1.48 116.42 119.91 1kpq h ASP 19 Ca 0.28 0.02 -0.25 0.00 -0.39 0.00 0.00 57.03 56.69 1kpq h ASP 19 Cb 0.14 -0.14 0.02 0.00 0.68 0.00 0.00 39.33 40.04 1kpq h ASP 19 CO -0.03 0.44 -1.01 0.25 -1.61 0.00 0.00 179.24 177.27 1kpq h LEU 20 N 0.81 0.81 -0.33 2.28 6.46 -1.69 -2.10 115.31 121.55 1kpq h LEU 20 Ca 0.38 -0.78 -0.04 0.00 -0.12 0.00 0.00 57.88 57.32 1kpq h LEU 20 Cb 0.40 -0.25 -0.01 0.00 -0.73 0.00 0.00 40.66 40.06 1kpq h LEU 20 CO -0.15 1.50 0.06 0.74 -0.62 0.00 0.00 178.44 179.97 1kpq h THR 21 N 0.22 1.23 -0.63 1.05 2.02 0.47 1.22 112.91 118.49 1kpq h THR 21 Ca -0.14 -0.80 -0.04 0.00 0.77 0.00 0.00 66.41 66.21 1kpq h THR 21 Cb 1.69 1.12 -0.03 0.00 -1.74 0.00 0.00 68.15 69.20 1kpq h THR 21 CO 0.20 0.27 0.24 0.58 0.37 0.00 0.00 175.52 177.18 1kpq h VAL 22 N 0.37 1.23 -0.03 3.16 2.07 0.19 1.45 116.25 124.69 1kpq h VAL 22 Ca 0.10 -0.72 -0.10 0.00 0.82 0.00 0.00 66.70 66.81 1kpq h VAL 22 Cb 0.33 0.48 0.01 0.00 -1.52 0.00 0.00 31.29 30.59 1kpq h VAL 22 CO 0.00 0.28 -0.36 -0.09 0.02 0.00 0.00 177.57 177.43 1kpq h ARG 23 N 0.92 0.30 -0.45 1.57 2.43 -1.03 -2.11 114.38 116.01 1kpq h ARG 23 Ca 0.21 -0.28 -0.11 0.00 -0.81 0.00 0.00 59.98 58.99 1kpq h ARG 23 Cb 0.19 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.80 1kpq h ARG 23 CO -0.02 0.96 -0.16 1.49 -1.51 0.00 0.00 179.97 180.74 1kpq h GLU 24 N -0.25 0.85 -0.58 0.20 4.57 0.18 -1.75 114.58 117.80 1kpq h GLU 24 Ca -0.04 -0.32 -0.06 0.00 -1.18 0.00 0.00 59.36 57.77 1kpq h GLU 24 Cb 1.06 -0.05 -0.03 0.00 -0.16 0.00 0.00 28.75 29.57 1kpq h GLU 24 CO 0.07 0.95 0.11 1.15 -1.18 0.00 0.00 179.01 180.11 1kpq h THR 25 N 0.75 1.24 -0.46 0.32 2.02 0.20 0.70 112.91 117.68 1kpq h THR 25 Ca 0.12 -0.92 -0.08 0.00 0.77 0.00 0.00 66.41 66.30 1kpq h THR 25 Cb 0.67 0.68 -0.02 0.00 -1.74 0.00 0.00 68.15 67.74 1kpq h THR 25 CO 0.05 0.34 -0.02 1.62 0.37 0.00 0.00 175.52 177.88 1kpq h VAL 26 N 0.88 1.26 0.20 3.16 3.04 -1.10 -2.21 116.25 121.49 1kpq h VAL 26 Ca 0.18 -1.08 -0.01 0.00 -1.01 0.00 0.00 66.70 64.79 1kpq h VAL 26 Cb 0.36 1.05 0.00 0.00 -2.01 0.00 0.00 31.29 30.69 1kpq h VAL 26 CO 0.00 0.37 -0.10 -1.13 -1.01 0.00 0.00 177.57 175.71 1kpq h ASN 27 N 0.67 -0.23 -0.82 3.17 -0.73 -0.92 0.14 115.58 116.86 1kpq h ASN 27 Ca 0.13 -0.29 0.07 0.00 1.87 0.00 0.00 56.30 58.09 1kpq h ASN 27 Cb 0.52 0.06 -0.10 0.00 0.27 0.00 0.00 38.32 39.07 1kpq h ASN 27 CO 0.03 0.22 -0.52 0.58 -0.37 0.00 0.00 177.43 177.37 1kpq h VAL 28 N -0.75 0.00 0.62 2.57 2.07 0.41 1.63 116.25 122.80 1kpq h VAL 28 Ca -0.03 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.46 1kpq h VAL 28 Cb 0.51 0.00 0.01 0.00 -1.52 0.00 0.00 31.29 30.28 1kpq h VAL 28 CO 0.05 0.00 -0.30 0.16 0.02 0.00 0.00 177.57 177.50 1kpq h ILE 29 N -0.05 0.37 -0.91 4.57 3.07 -1.45 0.13 117.51 123.24 1kpq h ILE 29 Ca 0.13 -0.07 0.24 0.00 1.55 0.00 0.00 64.86 66.71 1kpq h ILE 29 Cb 0.39 0.40 -0.16 0.00 -0.27 0.00 0.00 36.82 37.18 1kpq h ILE 29 CO -0.79 0.01 0.06 0.74 -1.05 0.00 0.00 178.15 177.11 1kpq h THR 30 N -0.88 0.15 -0.25 0.16 2.02 0.88 0.67 112.91 115.65 1kpq h THR 30 Ca -0.09 -0.02 -0.04 0.00 0.77 0.00 0.00 66.41 67.03 1kpq h THR 30 Cb 0.66 0.08 -0.01 0.00 -1.74 0.00 0.00 68.15 67.14 1kpq h THR 30 CO 0.14 0.01 -0.01 0.25 0.37 0.00 0.00 175.52 176.28 1kpq h LEU 31 N 0.07 0.44 -7.63 2.58 6.46 0.27 -3.41 115.31 114.08 1kpq h LEU 31 Ca 0.54 -0.32 -0.57 0.00 -0.12 0.00 0.00 57.88 57.41 1kpq h LEU 31 Cb 1.08 -0.12 -0.38 0.00 -0.73 0.00 0.00 40.66 40.51 1kpq h LEU 31 CO -0.81 0.65 -0.79 -0.31 -0.62 0.00 0.00 178.44 176.56 1kpq s TYR 32 N -4.95 1.88 -1.39 1.25 2.02 0.23 -5.02 117.35 111.38 1kpq s TYR 32 Ca -0.14 -1.24 -0.07 0.00 -0.37 0.00 0.00 57.07 55.25 1kpq s TYR 32 Cb 0.07 -1.39 0.08 0.00 -0.40 0.00 0.00 41.96 40.32 1kpq s TYR 32 CO 0.75 -0.66 2.45 1.63 -1.57 0.00 0.00 175.55 178.16 1kpq n LYS 33 N 4.82 4.28 0.01 -0.62 4.76 -0.97 -3.96 118.16 126.49 1kpq n LYS 33 Ca -0.12 -3.19 0.00 0.00 -2.87 0.00 0.00 58.31 52.13 1kpq n LYS 33 Cb 0.47 -2.71 0.00 0.00 -1.84 0.00 0.00 35.03 30.95 1kpq n LYS 33 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 1kpq n ASP 34 N 2.42 0.04 -4.64 4.39 5.75 -1.26 -5.03 116.55 118.21 1kpq n ASP 34 Ca 0.63 0.04 -0.43 0.00 -0.01 0.00 0.00 54.79 55.03 1kpq n ASP 34 Cb 0.26 0.02 -0.03 0.00 -1.03 0.00 0.00 41.12 40.34 1kpq n ASP 34 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 1kpq s LEU 35 N -5.57 4.10 -0.11 -2.12 2.01 -1.25 -4.16 118.68 111.57 1kpq s LEU 35 Ca 0.00 1.96 -0.10 0.00 0.01 0.00 0.00 54.13 56.00 1kpq s LEU 35 Cb 0.00 -3.53 -0.05 0.00 0.01 0.00 0.00 46.19 42.62 1kpq s LEU 35 CO 0.00 -1.12 0.23 -0.54 1.01 0.00 0.00 176.35 175.92 1kpq s LYS 36 N 4.44 3.81 0.16 1.70 -0.14 0.30 -4.81 119.74 125.20 1kpq s LYS 36 Ca 0.74 0.02 -0.30 0.00 -1.36 0.00 0.00 55.97 55.07 1kpq s LYS 36 Cb -0.30 -3.28 -0.07 0.00 -1.68 0.00 0.00 37.83 32.50 1kpq s LYS 36 CO 0.30 0.59 1.14 -1.25 -0.76 0.00 0.00 175.35 175.37 1kpq s PRO 37 N -0.55 4.54 0.06 -1.68 0.04 -1.26 -2.13 135.00 134.02 1kpq s PRO 37 Ca 0.16 1.76 -0.00 0.00 0.04 0.00 0.00 61.00 62.97 1kpq s PRO 37 Cb -0.13 -3.28 -0.04 0.00 0.04 0.00 0.00 34.50 31.09 1kpq s PRO 37 CO 0.05 -0.03 -0.04 0.08 0.04 0.00 0.00 177.00 177.10 1kpq s VAL 38 N 0.06 0.35 -0.27 -0.36 1.01 -0.68 -4.98 120.40 115.53 1kpq s VAL 38 Ca 0.52 -1.79 0.00 0.00 0.00 0.00 0.00 61.98 60.71 1kpq s VAL 38 Cb -0.30 -1.49 0.08 0.00 0.00 0.00 0.00 36.38 34.66 1kpq s VAL 38 CO 0.34 -0.93 0.01 -0.22 0.00 0.00 0.00 175.10 174.30 1kpq s LEU 39 N -2.86 2.69 -0.07 3.92 1.98 -1.26 -2.07 118.68 121.01 1kpq s LEU 39 Ca 0.07 -1.41 0.02 0.00 -2.89 0.00 0.00 54.13 49.91 1kpq s LEU 39 Cb 0.06 -1.11 0.02 0.00 0.66 0.00 0.00 46.19 45.82 1kpq s LEU 39 CO -0.08 -0.31 -0.10 -0.62 -1.89 0.00 0.00 176.35 173.35 1kpq s ASP 40 N 1.42 1.75 0.05 3.68 -1.08 -0.87 -4.99 116.67 116.63 1kpq s ASP 40 Ca 0.01 -0.28 0.01 0.00 -0.52 0.00 0.00 52.55 51.77 1kpq s ASP 40 Cb -0.18 -0.78 -0.04 0.00 -1.46 0.00 0.00 42.92 40.46 1kpq s ASP 40 CO -0.11 -0.01 0.16 -0.94 0.52 0.00 0.00 175.17 174.78 1kpq s SER 41 N 0.92 6.05 0.02 -0.34 1.04 -1.26 -2.15 113.70 117.98 1kpq s SER 41 Ca -0.10 0.18 0.06 0.00 0.48 0.00 0.00 55.95 56.57 1kpq s SER 41 Cb -0.15 -1.79 -0.02 0.00 0.10 0.00 0.00 66.02 64.16 1kpq s SER 41 CO 0.01 0.19 -0.19 -0.47 0.98 0.00 0.00 173.24 173.76 1kpq s TYR 42 N -1.43 1.63 0.03 5.02 5.04 -0.24 -4.89 117.35 122.51 1kpq s TYR 42 Ca 0.32 -0.34 -0.07 0.00 -2.44 0.00 0.00 57.07 54.53 1kpq s TYR 42 Cb -0.13 -1.00 -0.05 0.00 0.35 0.00 0.00 41.96 41.13 1kpq s TYR 42 CO 0.24 0.04 0.30 0.54 -1.34 0.00 0.00 175.55 175.33 1kpq s VAL 43 N -0.67 5.25 -0.22 3.14 0.11 -1.26 -0.95 120.40 125.81 1kpq s VAL 43 Ca 0.06 0.20 0.01 0.00 -2.93 0.00 0.00 61.98 59.32 1kpq s VAL 43 Cb -0.08 -3.59 0.29 0.00 -1.53 0.00 0.00 36.38 31.47 1kpq s VAL 43 CO 0.01 0.32 1.53 0.49 -3.33 0.00 0.00 175.10 174.12 1kpq n PHE 44 N 0.98 1.43 -2.55 1.54 3.01 -0.83 -4.82 117.46 116.22 1kpq n PHE 44 Ca -0.10 -1.27 -0.06 0.00 1.01 0.00 0.00 57.45 57.04 1kpq n PHE 44 Cb 0.53 -0.64 -0.01 0.00 -0.01 0.00 0.00 39.48 39.35 1kpq n PHE 44 CO 0.00 0.00 0.00 0.09 1.01 0.00 0.00 176.76 177.86 1kpq n ASN 45 N -0.14 -0.99 0.00 4.37 4.13 -1.26 -2.63 115.26 118.74 1kpq n ASN 45 Ca 0.28 0.20 0.00 0.00 1.68 0.00 0.00 54.58 56.73 1kpq n ASN 45 Cb 0.96 -0.96 0.00 0.00 -1.54 0.00 0.00 39.78 38.24 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 -1.43 0.00 0.00 6.41 -0.08 -1.26 -5.05 116.55 115.14 1kpq n ASP 46 Ca 0.02 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.30 1kpq n ASP 46 Cb 0.43 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.89 1kpq n ASP 46 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1kpq n GLY 47 N 0.00 -2.68 0.00 0.27 0.00 -1.08 -5.04 105.19 96.67 1kpq n GLY 47 Ca 0.00 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 -0.33 0.00 -4.44 1.61 2.88 -1.26 -4.88 113.62 107.19 1kpq n SER 48 Ca 0.00 0.00 -0.43 0.00 -1.33 0.00 0.00 58.87 57.11 1kpq n SER 48 Cb 0.00 0.00 -0.04 0.00 -0.75 0.00 0.00 64.21 63.42 1kpq n SER 48 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1kpq s SER 49 N 0.00 6.19 -0.09 -3.46 1.04 -1.26 -1.96 113.70 114.16 1kpq s SER 49 Ca 0.00 -1.03 -0.14 0.00 0.48 0.00 0.00 55.95 55.26 1kpq s SER 49 Cb 0.00 -2.39 -0.05 0.00 0.10 0.00 0.00 66.02 63.68 1kpq s SER 49 CO 0.00 -1.34 0.35 -0.13 0.98 0.00 0.00 173.24 173.09 1kpq s ARG 50 N 3.74 4.06 -0.37 4.02 1.81 -0.12 -4.83 118.95 127.25 1kpq s ARG 50 Ca 0.20 0.24 -0.29 0.00 -1.72 0.00 0.00 55.73 54.17 1kpq s ARG 50 Cb -0.18 -3.33 0.02 0.00 -0.45 0.00 0.00 34.95 31.01 1kpq s ARG 50 CO 0.10 0.45 1.08 -1.21 -0.68 0.00 0.00 175.30 175.04 1kpq s GLU 51 N -0.23 3.94 -0.03 3.54 2.02 -1.26 -1.08 118.70 125.60 1kpq s GLU 51 Ca 0.20 0.87 0.07 0.00 0.02 0.00 0.00 54.97 56.14 1kpq s GLU 51 Cb -0.15 -3.80 -0.02 0.00 0.10 0.00 0.00 34.13 30.27 1kpq s GLU 51 CO 0.08 -1.06 -0.25 -0.51 0.02 0.00 0.00 175.26 173.55 1kpq s LEU 52 N 3.90 2.05 0.06 1.80 2.01 -0.92 -4.94 118.68 122.64 1kpq s LEU 52 Ca 0.46 -0.47 -0.28 0.00 0.01 0.00 0.00 54.13 53.85 1kpq s LEU 52 Cb -0.10 -1.30 -0.05 0.00 0.01 0.00 0.00 46.19 44.75 1kpq s LEU 52 CO 0.21 0.28 0.88 -0.32 1.01 0.00 0.00 176.35 178.41 1kpq s MET 53 N -0.42 4.59 -0.08 1.70 -2.45 -1.26 -2.05 119.30 119.33 1kpq s MET 53 Ca 0.05 1.28 0.04 0.00 -1.25 0.00 0.00 55.69 55.80 1kpq s MET 53 Cb -0.11 -3.39 0.00 0.00 1.25 0.00 0.00 34.83 32.59 1kpq s MET 53 CO 0.01 0.20 -0.19 0.54 1.05 0.00 0.00 175.02 176.62 1kpq s ASN 54 N 0.15 2.55 -0.38 1.11 4.22 -0.88 -0.79 114.94 120.93 1kpq s ASN 54 Ca 0.44 -0.45 -0.10 0.00 -2.14 0.00 0.00 52.86 50.61 1kpq s ASN 54 Cb -0.22 -1.09 0.04 0.00 1.28 0.00 0.00 41.25 41.26 1kpq s ASN 54 CO 0.26 0.12 0.20 -0.76 -2.04 0.00 0.00 177.10 174.89 1kpq s LEU 55 N 0.38 4.73 -0.03 3.54 1.43 0.05 -1.69 118.68 127.08 1kpq s LEU 55 Ca -0.15 -1.08 0.05 0.00 -1.03 0.00 0.00 54.13 51.92 1kpq s LEU 55 Cb -0.16 -2.00 -0.02 0.00 0.03 0.00 0.00 46.19 44.03 1kpq s LEU 55 CO 0.06 -0.40 -0.19 0.28 0.23 0.00 0.00 176.35 176.33 1kpq s THR 56 N 1.52 2.66 0.02 5.49 -1.32 -0.91 -0.92 115.64 122.18 1kpq s THR 56 Ca 0.01 -0.89 -0.02 0.00 -1.21 0.00 0.00 61.69 59.59 1kpq s THR 56 Cb -0.20 -2.01 0.01 0.00 -1.51 0.00 0.00 72.50 68.79 1kpq s THR 56 CO 0.06 0.58 0.07 0.61 -2.21 0.00 0.00 174.62 173.73 1kpq n GLY 57 N 2.33 1.36 2.86 6.08 0.00 -0.97 0.11 105.19 116.95 1kpq n GLY 57 Ca -0.17 -0.95 -0.26 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 -2.60 0.88 0.03 2.61 -4.23 -1.26 -1.41 115.64 109.66 1kpq s THR 58 Ca 0.02 -0.32 -0.13 0.00 -1.18 0.00 0.00 61.69 60.08 1kpq s THR 58 Cb -0.00 -1.01 -0.06 0.00 1.34 0.00 0.00 72.50 72.77 1kpq s THR 58 CO 0.00 0.23 0.40 -0.63 -0.54 0.00 0.00 174.62 174.09 1kpq s ILE 59 N 1.75 5.06 -0.08 2.99 1.01 -0.60 -4.83 121.20 126.51 1kpq s ILE 59 Ca 0.03 0.68 -0.30 0.00 0.00 0.00 0.00 60.65 61.06 1kpq s ILE 59 Cb -0.14 -3.68 -0.03 0.00 0.01 0.00 0.00 42.46 38.63 1kpq s ILE 59 CO -0.07 0.46 1.25 -2.16 0.00 0.00 0.00 174.94 174.42 1kpq s PRO 60 N -1.41 4.31 -0.38 2.79 0.04 -1.25 -2.00 135.00 137.08 1kpq s PRO 60 Ca 0.27 1.72 0.04 0.00 0.04 0.00 0.00 61.00 63.07 1kpq s PRO 60 Cb -0.15 -3.63 0.11 0.00 0.04 0.00 0.00 34.50 30.87 1kpq s PRO 60 CO 0.15 -0.55 0.11 0.08 0.04 0.00 0.00 177.00 176.83 1kpq s VAL 61 N 2.64 2.41 -0.82 -0.36 1.01 -0.68 -4.59 120.40 120.00 1kpq s VAL 61 Ca 0.57 -2.55 -0.25 0.00 0.00 0.00 0.00 61.98 59.75 1kpq s VAL 61 Cb -0.25 -2.75 0.00 0.00 0.00 0.00 0.00 36.38 33.39 1kpq s VAL 61 CO 0.21 -0.65 1.64 -2.16 0.00 0.00 0.00 175.10 174.13 1kpq s PRO 62 N 0.65 2.99 -0.84 2.72 0.04 -1.25 -1.82 135.00 137.48 1kpq s PRO 62 Ca 0.12 -0.26 -0.16 0.00 0.04 0.00 0.00 61.00 60.75 1kpq s PRO 62 Cb -0.21 -4.75 0.18 0.00 0.04 0.00 0.00 34.50 29.77 1kpq s PRO 62 CO -0.06 -2.62 0.87 -0.47 0.04 0.00 0.00 177.00 174.75 1kpq s TYR 63 N 7.50 3.52 0.00 0.56 5.04 -0.42 -4.45 117.35 129.09 1kpq s TYR 63 Ca 0.55 -1.74 0.00 0.00 -2.44 0.00 0.00 57.07 53.44 1kpq s TYR 63 Cb -0.07 -3.97 0.00 0.00 0.35 0.00 0.00 41.96 38.27 1kpq s TYR 63 CO 0.06 -1.16 0.00 0.54 -1.34 0.00 0.00 175.55 173.65 1kpq n ARG 64 N 4.90 0.00 0.00 4.97 1.74 -1.26 -3.46 116.66 123.55 1kpq n ARG 64 Ca 0.15 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.23 1kpq n ARG 64 Cb 0.47 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.91 1kpq n ARG 64 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1kpq n GLY 65 N 0.00 0.30 3.79 -0.13 0.00 -1.26 -5.14 105.19 102.75 1kpq n GLY 65 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 1kpq n GLY 65 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kpq s ASN 66 N 0.00 6.56 -0.24 1.61 2.20 -1.22 -4.95 114.94 118.89 1kpq s ASN 66 Ca 0.00 1.95 -0.11 0.00 -0.94 0.00 0.00 52.86 53.75 1kpq s ASN 66 Cb 0.00 -2.57 -0.05 0.00 -2.00 0.00 0.00 41.25 36.63 1kpq s ASN 66 CO 0.00 -0.63 0.20 -0.89 -2.94 0.00 0.00 177.10 172.84 1kpq s THR 67 N -1.88 5.33 0.22 0.54 2.01 -1.26 -1.31 115.64 119.29 1kpq s THR 67 Ca 0.63 0.27 0.07 0.00 0.31 0.00 0.00 61.69 62.97 1kpq s THR 67 Cb -0.18 -3.54 -0.04 0.00 0.01 0.00 0.00 72.50 68.75 1kpq s THR 67 CO 0.22 0.32 0.11 -0.47 -0.69 0.00 0.00 174.62 174.11 1kpq s TYR 68 N 1.16 3.00 -0.79 4.92 5.04 -0.76 -4.88 117.35 125.04 1kpq s TYR 68 Ca 0.09 -0.11 0.02 0.00 -2.44 0.00 0.00 57.07 54.64 1kpq s TYR 68 Cb -0.14 -1.39 0.23 0.00 0.35 0.00 0.00 41.96 41.01 1kpq s TYR 68 CO 0.05 0.54 0.78 0.09 -1.34 0.00 0.00 175.55 175.67 1kpq n ASN 69 N -0.73 4.03 -4.62 4.32 4.13 -1.26 -1.69 115.26 119.43 1kpq n ASN 69 Ca -0.08 -3.29 -0.43 0.00 1.68 0.00 0.00 54.58 52.46 1kpq n ASN 69 Cb 0.57 -0.88 -0.02 0.00 -1.54 0.00 0.00 39.78 37.90 1kpq n ASN 69 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1kpq s ILE 70 N -1.93 3.97 0.14 2.41 -1.09 -0.85 -4.78 121.20 119.08 1kpq s ILE 70 Ca 0.31 1.08 -0.30 0.00 -2.23 0.00 0.00 60.65 59.51 1kpq s ILE 70 Cb 0.02 -4.03 -0.07 0.00 -1.58 0.00 0.00 42.46 36.80 1kpq s ILE 70 CO -0.07 -0.47 1.13 -2.16 -1.23 0.00 0.00 174.94 172.14 1kpq s PRO 71 N 4.45 4.54 0.09 2.79 0.04 -1.26 -1.56 135.00 144.09 1kpq s PRO 71 Ca 0.62 1.74 0.05 0.00 0.04 0.00 0.00 61.00 63.45 1kpq s PRO 71 Cb -0.19 -3.30 -0.03 0.00 0.04 0.00 0.00 34.50 31.03 1kpq s PRO 71 CO 0.26 -0.03 -0.14 0.96 0.04 0.00 0.00 177.00 178.10 1kpq s ILE 72 N 0.14 1.13 -0.02 0.56 -5.25 -0.50 -2.88 121.20 114.38 1kpq s ILE 72 Ca 0.52 -1.44 0.02 0.00 -0.99 0.00 0.00 60.65 58.76 1kpq s ILE 72 Cb -0.30 -1.21 0.01 0.00 2.95 0.00 0.00 42.46 43.91 1kpq s ILE 72 CO 0.34 -0.32 -0.07 0.00 -1.79 0.00 0.00 174.94 173.10 1kpq s LEU 74 N 0.32 1.83 -0.23 0.00 1.98 -0.10 -1.50 118.68 120.98 1kpq s LEU 74 Ca -0.04 -0.47 -0.14 0.00 -2.89 0.00 0.00 54.13 50.59 1kpq s LEU 74 Cb -0.09 -1.18 -0.04 0.00 0.66 0.00 0.00 46.19 45.54 1kpq s LEU 74 CO 0.00 0.04 0.30 0.26 -1.89 0.00 0.00 176.35 175.06 1kpq s TRP 75 N 0.91 3.32 0.63 5.38 0.52 -1.07 -0.77 118.94 127.85 1kpq s TRP 75 Ca -0.07 0.41 0.01 0.00 0.02 0.00 0.00 56.10 56.47 1kpq s TRP 75 Cb -0.15 -2.44 0.08 0.00 -1.15 0.00 0.00 33.47 29.81 1kpq s TRP 75 CO -0.01 -0.03 0.87 -0.51 0.02 0.00 0.00 176.95 177.28 1kpq s LEU 76 N 1.39 3.13 0.30 2.99 2.01 0.03 -2.28 118.68 126.25 1kpq s LEU 76 Ca 0.14 -0.25 -0.06 0.00 0.01 0.00 0.00 54.13 53.97 1kpq s LEU 76 Cb -0.15 -2.37 -0.00 0.00 0.01 0.00 0.00 46.19 43.68 1kpq s LEU 76 CO 0.07 -1.47 0.45 -1.48 1.01 0.00 0.00 176.35 174.93 1kpq s LEU 77 N -4.91 0.78 -0.14 1.79 -0.00 -1.26 -4.59 118.68 110.35 1kpq s LEU 77 Ca 0.62 -1.29 -0.01 0.00 -0.00 0.00 0.00 54.13 53.45 1kpq s LEU 77 Cb -0.08 1.48 -0.24 0.00 -0.00 0.00 0.00 46.19 47.35 1kpq s LEU 77 CO 0.41 -1.21 0.29 -0.90 -0.00 0.00 0.00 176.35 174.94 1kpq n ASP 78 N -0.95 1.83 0.00 1.48 5.75 -1.26 -4.86 116.55 118.54 1kpq n ASP 78 Ca -0.00 0.17 0.00 0.00 -0.01 0.00 0.00 54.79 54.95 1kpq n ASP 78 Cb 0.62 -0.59 0.00 0.00 -1.03 0.00 0.00 41.12 40.12 1kpq n ASP 78 CO 0.00 0.00 0.00 1.07 -0.11 0.00 0.00 177.20 178.16 1kpq n THR 79 N -3.35 0.00 -3.79 2.12 5.66 -1.26 -2.91 114.28 110.75 1kpq n THR 79 Ca -0.32 0.00 -0.20 0.00 -3.05 0.00 0.00 64.05 60.47 1kpq n THR 79 Cb 1.04 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 69.81 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 -0.56 3.25 -0.06 1.09 -0.85 -1.26 -2.61 117.35 116.35 1kpq s TYR 80 Ca 0.00 -0.12 -0.16 0.00 -0.52 0.00 0.00 57.07 56.27 1kpq s TYR 80 Cb 0.00 -1.72 -0.11 0.00 0.38 0.00 0.00 41.96 40.50 1kpq s TYR 80 CO 0.00 0.26 0.61 -1.00 -1.52 0.00 0.00 175.55 173.91 1kpq h PRO 81 N 1.11 -0.24 0.00 -3.49 0.13 -2.01 -3.42 132.00 124.08 1kpq h PRO 81 Ca -0.49 0.02 -0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1kpq h PRO 81 Cb 1.24 0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1kpq h PRO 81 CO 0.58 0.07 -0.00 1.88 -0.23 0.00 0.00 178.00 180.30 1kpq h TYR 82 N -0.98 -0.00 0.00 1.56 0.05 -2.04 -3.49 116.97 112.06 1kpq h TYR 82 Ca -0.03 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.75 1kpq h TYR 82 Cb 0.42 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.16 1kpq h TYR 82 CO 0.06 -0.00 0.00 0.09 -1.05 0.00 0.00 178.16 177.26 1kpq n ASN 83 N -2.00 0.00 -4.81 3.88 4.13 -1.07 -4.98 115.26 110.40 1kpq n ASN 83 Ca -0.00 0.00 -0.33 0.00 1.68 0.00 0.00 54.58 55.93 1kpq n ASN 83 Cb 0.00 0.00 0.01 0.00 -1.54 0.00 0.00 39.78 38.25 1kpq n ASN 83 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1kpq s PRO 84 N 0.00 3.39 0.83 3.52 0.04 -1.26 -4.72 135.00 136.80 1kpq s PRO 84 Ca 0.00 1.17 -0.12 0.00 0.04 0.00 0.00 61.00 62.09 1kpq s PRO 84 Cb 0.00 -2.05 0.09 0.00 0.04 0.00 0.00 34.50 32.58 1kpq s PRO 84 CO 0.00 -0.75 1.11 -1.25 0.04 0.00 0.00 177.00 176.15 1kpq s PRO 85 N -4.09 1.85 -0.19 0.56 0.04 -1.26 -4.90 135.00 127.00 1kpq s PRO 85 Ca 0.63 0.56 -0.07 0.00 0.04 0.00 0.00 61.00 62.15 1kpq s PRO 85 Cb -0.15 -1.90 -0.04 0.00 0.04 0.00 0.00 34.50 32.45 1kpq s PRO 85 CO 0.37 -1.77 0.06 0.42 0.04 0.00 0.00 177.00 176.12 1kpq s ILE 86 N -3.18 4.66 0.30 0.56 1.09 -0.97 -4.96 121.20 118.70 1kpq s ILE 86 Ca 0.61 -0.08 -0.28 0.00 -1.10 0.00 0.00 60.65 59.81 1kpq s ILE 86 Cb -0.15 -3.11 -0.09 0.00 -1.06 0.00 0.00 42.46 38.05 1kpq s ILE 86 CO 0.54 0.43 1.04 0.00 -0.10 0.00 0.00 174.94 176.85 1kpq s PHE 88 N -1.33 -0.18 0.09 0.00 2.19 -0.56 -1.29 117.98 116.90 1kpq s PHE 88 Ca 0.47 -0.14 0.06 0.00 0.33 0.00 0.00 56.93 57.66 1kpq s PHE 88 Cb -0.27 0.30 -0.04 0.00 -1.31 0.00 0.00 43.02 41.70 1kpq s PHE 88 CO 0.34 -0.77 -0.09 0.14 1.83 0.00 0.00 175.22 176.68 1kpq s VAL 89 N -3.82 3.46 -0.66 3.12 -7.23 -0.40 -1.10 120.40 113.76 1kpq s VAL 89 Ca 0.05 -1.18 0.05 0.00 -1.81 0.00 0.00 61.98 59.09 1kpq s VAL 89 Cb 0.01 -2.60 0.19 0.00 0.56 0.00 0.00 36.38 34.53 1kpq s VAL 89 CO -0.09 0.15 0.53 1.17 -0.31 0.00 0.00 175.10 176.55 1kpq n LYS 90 N 0.80 1.79 -1.54 4.82 4.81 -1.14 -4.74 118.16 122.97 1kpq n LYS 90 Ca -0.13 -4.37 -0.29 0.00 -0.87 0.00 0.00 58.31 52.64 1kpq n LYS 90 Cb 0.52 -2.20 0.14 0.00 0.02 0.00 0.00 35.03 33.52 1kpq n LYS 90 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 1kpq s PRO 91 N -1.52 1.00 0.27 1.64 0.04 -1.26 -4.58 135.00 130.58 1kpq s PRO 91 Ca 0.29 0.23 0.01 0.00 0.04 0.00 0.00 61.00 61.57 1kpq s PRO 91 Cb 0.01 -1.83 0.01 0.00 0.04 0.00 0.00 34.50 32.73 1kpq s PRO 91 CO -0.14 -2.28 0.08 0.25 0.04 0.00 0.00 177.00 174.95 1kpq n THR 92 N -3.81 0.00 -0.16 1.26 -2.24 -1.26 -4.99 114.28 103.07 1kpq n THR 92 Ca 0.07 -1.18 -0.07 0.00 -2.27 0.00 0.00 64.05 60.60 1kpq n THR 92 Cb 0.59 0.05 0.02 0.00 -2.10 0.00 0.00 70.33 68.89 1kpq n THR 92 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1kpq h SER 93 N 0.51 0.57 0.11 3.42 0.02 -2.01 -2.98 113.55 113.19 1kpq h SER 93 Ca -0.20 -0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 60.72 1kpq h SER 93 Cb 0.65 -0.14 0.00 0.00 0.14 0.00 0.00 62.40 63.05 1kpq h SER 93 CO 0.33 0.42 -0.05 0.28 -1.14 0.00 0.00 176.83 176.66 1kpq h SER 94 N 0.66 -0.13 -3.30 3.07 0.02 -2.05 -3.45 113.55 108.39 1kpq h SER 94 Ca 0.18 -0.31 -0.41 0.00 -0.84 0.00 0.00 61.79 60.42 1kpq h SER 94 Cb -0.07 0.03 0.20 0.00 0.14 0.00 0.00 62.40 62.71 1kpq h SER 94 CO -0.04 0.25 0.01 -0.04 -1.14 0.00 0.00 176.83 175.88 1kpq s MET 95 N -4.63 -1.84 0.00 3.45 1.00 -1.12 -5.07 119.30 111.09 1kpq s MET 95 Ca -0.15 0.16 0.00 0.00 0.00 0.00 0.00 55.69 55.70 1kpq s MET 95 Cb 0.02 -1.50 0.00 0.00 0.00 0.00 0.00 34.83 33.35 1kpq s MET 95 CO 0.62 -4.17 0.00 -2.37 0.00 0.00 0.00 175.02 169.10 1kpq n THR 96 N -5.13 0.00 -3.85 2.05 5.66 -1.26 -4.51 114.28 107.24 1kpq n THR 96 Ca 0.11 0.00 -0.16 0.00 -3.05 0.00 0.00 64.05 60.95 1kpq n THR 96 Cb 0.59 0.00 -0.16 0.00 -1.55 0.00 0.00 70.33 69.21 1kpq n THR 96 CO 0.00 0.00 0.00 -0.63 -3.05 0.00 0.00 175.07 171.39 1kpq s ILE 97 N -1.35 0.06 -1.14 1.09 1.01 -1.17 -3.86 121.20 115.83 1kpq s ILE 97 Ca 0.00 0.14 -0.11 0.00 0.00 0.00 0.00 60.65 60.67 1kpq s ILE 97 Cb 0.00 -0.16 0.23 0.00 0.01 0.00 0.00 42.46 42.53 1kpq s ILE 97 CO 0.00 0.11 1.24 -0.75 0.00 0.00 0.00 174.94 175.54 1kpq s LYS 98 N 0.96 4.13 0.11 2.79 2.36 0.06 -4.50 119.74 125.64 1kpq s LYS 98 Ca -0.09 -2.89 -0.32 0.00 -2.55 0.00 0.00 55.97 50.12 1kpq s LYS 98 Cb -0.12 -4.78 -0.17 0.00 -1.05 0.00 0.00 37.83 31.70 1kpq s LYS 98 CO -0.02 -1.48 0.73 0.25 1.55 0.00 0.00 175.35 176.37 1kpq n THR 99 N 3.63 1.06 0.00 3.43 -2.24 -1.26 -4.74 114.28 114.17 1kpq n THR 99 Ca 0.29 -0.27 0.00 0.00 -2.27 0.00 0.00 64.05 61.80 1kpq n THR 99 Cb 0.41 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.64 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 1.69 2.65 0.00 3.38 0.00 0.10 -4.67 105.19 108.34 1kpq n GLY 100 Ca 0.18 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.20 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 0.16 1.61 4.01 -1.26 -4.46 118.16 118.22 1kpq n LYS 101 Ca 0.00 0.34 0.05 0.00 -0.51 0.00 0.00 58.31 58.19 1kpq n LYS 101 Cb 0.00 -0.83 0.07 0.00 -0.51 0.00 0.00 35.03 33.76 1kpq n LYS 101 CO 0.00 0.00 0.00 1.12 -1.11 0.00 0.00 177.40 177.41 1kpq h HIS 102 N 0.00 0.00 -1.86 2.13 2.07 -1.92 -3.39 115.15 112.19 1kpq h HIS 102 Ca 0.00 0.00 -0.72 0.00 -2.85 0.00 0.00 60.37 56.80 1kpq h HIS 102 Cb 0.00 0.00 -0.15 0.00 2.57 0.00 0.00 27.41 29.83 1kpq h HIS 102 CO 0.00 0.35 1.51 0.08 -3.07 0.00 0.00 177.93 176.81 1kpq s VAL 103 N -3.03 4.77 0.00 6.12 1.01 -1.26 -1.09 120.40 126.91 1kpq s VAL 103 Ca 0.05 -2.33 0.00 0.00 0.00 0.00 0.00 61.98 59.70 1kpq s VAL 103 Cb 0.07 -4.97 0.00 0.00 0.00 0.00 0.00 36.38 31.48 1kpq s VAL 103 CO 0.72 -1.72 0.00 -0.67 0.00 0.00 0.00 175.10 173.44 1kpq n ASP 104 N 6.45 -0.31 -0.05 3.32 2.03 -1.23 0.01 116.55 126.76 1kpq n ASP 104 Ca 0.38 0.00 -0.22 0.00 0.52 0.00 0.00 54.79 55.48 1kpq n ASP 104 Cb 0.44 0.00 -0.13 0.00 -0.72 0.00 0.00 41.12 40.72 1kpq n ASP 104 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1kpq h ALA 105 N -2.09 0.32 0.00 -1.67 0.00 -1.94 -3.34 119.26 110.55 1kpq h ALA 105 Ca 0.00 -1.27 0.00 0.00 0.00 0.00 0.00 54.91 53.64 1kpq h ALA 105 Cb 0.00 0.70 0.00 0.00 0.00 0.00 0.00 17.79 18.49 1kpq h ALA 105 CO 0.00 0.95 0.00 0.09 0.00 0.00 0.00 179.25 180.29 1kpq n ASN 106 N -4.02 0.36 0.00 0.00 3.02 -1.26 -4.86 115.26 108.51 1kpq n ASN 106 Ca -0.31 0.56 0.00 0.00 -0.03 0.00 0.00 54.58 54.79 1kpq n ASN 106 Cb 0.85 -0.64 0.00 0.00 -0.61 0.00 0.00 39.78 39.37 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 0.78 1.06 3.57 7.41 0.00 -1.25 -4.76 105.19 112.01 1kpq n GLY 107 Ca 0.05 -0.19 -0.41 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.60 3.28 -0.69 1.61 2.20 -1.26 -1.28 119.74 123.00 1kpq s LYS 108 Ca 0.00 0.46 -0.26 0.00 -0.36 0.00 0.00 55.97 55.81 1kpq s LYS 108 Cb 0.00 -4.13 -0.11 0.00 -1.51 0.00 0.00 37.83 32.08 1kpq s LYS 108 CO 0.00 -1.96 2.38 0.42 -0.36 0.00 0.00 175.35 175.83 1kpq s ILE 109 N 6.14 3.03 -1.02 5.43 -1.09 -0.41 -3.57 121.20 129.72 1kpq s ILE 109 Ca 0.53 -0.01 -0.13 0.00 -2.23 0.00 0.00 60.65 58.81 1kpq s ILE 109 Cb -0.11 -3.08 0.22 0.00 -1.58 0.00 0.00 42.46 37.92 1kpq s ILE 109 CO 0.25 -0.08 1.06 -0.31 -1.23 0.00 0.00 174.94 174.63 1kpq s TYR 110 N 13.63 3.84 -0.39 3.97 2.02 -0.25 -4.27 117.35 135.91 1kpq s TYR 110 Ca 0.93 -2.22 -0.20 0.00 -0.37 0.00 0.00 57.07 55.21 1kpq s TYR 110 Cb -0.14 -3.97 0.01 0.00 -0.40 0.00 0.00 41.96 37.46 1kpq s TYR 110 CO 0.14 -1.11 0.59 -0.51 -1.57 0.00 0.00 175.55 173.09 1kpq s LEU 111 N 0.15 4.41 0.36 -1.29 1.43 -1.26 -4.08 118.68 118.40 1kpq s LEU 111 Ca 0.29 -0.14 0.27 0.00 -1.03 0.00 0.00 54.13 53.52 1kpq s LEU 111 Cb -0.08 -2.67 0.89 0.00 0.03 0.00 0.00 46.19 44.35 1kpq s LEU 111 CO -0.07 -0.62 1.77 1.55 0.23 0.00 0.00 176.35 179.21 1kpq h PRO 112 N 8.63 0.00 -0.28 1.29 0.13 -1.98 -2.41 132.00 137.38 1kpq h PRO 112 Ca -0.26 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.69 1kpq h PRO 112 Cb 1.11 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.24 1kpq h PRO 112 CO 0.83 0.00 -0.53 1.88 -0.23 0.00 0.00 178.00 179.96 1kpq h TYR 113 N 0.00 1.02 -0.01 1.56 0.05 -1.98 -2.83 116.97 114.78 1kpq h TYR 113 Ca 0.00 -0.35 0.00 0.00 0.05 0.00 0.00 58.73 58.43 1kpq h TYR 113 Cb 0.65 -0.19 0.00 0.00 1.01 0.00 0.00 36.73 38.19 1kpq h TYR 113 CO 0.00 1.16 -0.32 1.47 -1.05 0.00 0.00 178.16 179.42 1kpq n LEU 114 N -4.00 1.03 0.05 3.88 -0.00 -1.17 -3.55 117.00 113.23 1kpq n LEU 114 Ca -0.04 -0.27 -0.20 0.00 -0.00 0.00 0.00 56.01 55.50 1kpq n LEU 114 Cb 0.61 -0.13 -0.12 0.00 -0.00 0.00 0.00 43.42 43.78 1kpq n LEU 114 CO 0.49 0.20 0.07 -0.74 -0.00 0.00 0.00 177.39 177.42 1kpq h HIS 115 N 1.11 0.82 -0.74 1.47 2.76 -1.21 -1.31 115.15 118.05 1kpq h HIS 115 Ca 0.00 -0.50 -0.20 0.00 -2.20 0.00 0.00 60.37 57.47 1kpq h HIS 115 Cb 0.52 -0.07 -0.12 0.00 1.55 0.00 0.00 27.41 29.29 1kpq h HIS 115 CO 0.00 1.34 0.26 -1.91 -1.30 0.00 0.00 177.93 176.32 1kpq n GLU 116 N -3.99 3.89 0.00 5.26 0.00 -1.09 -4.52 120.64 120.19 1kpq n GLU 116 Ca -0.12 -3.11 0.00 0.00 0.00 0.00 0.00 57.16 53.93 1kpq n GLU 116 Cb 0.85 -2.24 0.00 0.00 0.00 0.00 0.00 31.44 30.05 1kpq n GLU 116 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.13 179.00 1kpq n TRP 117 N -0.07 0.00 -1.89 4.31 -0.00 -1.22 -5.08 117.44 113.50 1kpq n TRP 117 Ca 0.40 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.90 1kpq n TRP 117 Cb 1.39 0.23 0.00 0.00 -0.00 0.00 0.00 31.31 32.93 1kpq n TRP 117 CO 0.00 0.00 0.00 0.36 -0.00 0.00 0.00 177.69 178.05 1kpq n LYS 118 N -2.45 -0.26 -1.47 5.87 -0.00 -0.50 -4.51 118.16 114.85 1kpq n LYS 118 Ca 0.00 0.47 0.18 0.00 -0.00 0.00 0.00 58.31 58.96 1kpq n LYS 118 Cb 0.00 -0.51 -0.08 0.00 -0.00 0.00 0.00 35.03 34.44 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 1.12 -3.86 -0.03 5.58 -0.00 -1.16 -4.89 115.22 111.97 1kpq n HIS 119 Ca 0.00 2.06 -0.15 0.00 -0.00 0.00 0.00 57.72 59.64 1kpq n HIS 119 Cb 0.21 -3.51 -0.11 0.00 -0.00 0.00 0.00 29.99 26.58 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 -1.43 0.16 -0.91 -1.40 0.13 -2.03 -3.41 132.00 123.11 1kpq h PRO 120 Ca -0.13 -0.16 0.34 0.00 -0.87 0.00 0.00 66.00 65.18 1kpq h PRO 120 Cb 1.40 0.04 -0.17 0.00 0.13 0.00 0.00 31.00 32.40 1kpq h PRO 120 CO 0.06 0.87 0.32 1.04 -0.23 0.00 0.00 178.00 180.06 1kpq n GLN 121 N -4.54 -0.06 -2.40 0.86 6.02 -1.26 -4.29 117.38 111.71 1kpq n GLN 121 Ca -0.09 1.30 -0.30 0.00 -0.01 0.00 0.00 57.00 57.90 1kpq n GLN 121 Cb 0.47 -2.23 -0.01 0.00 1.02 0.00 0.00 30.24 29.49 1kpq n GLN 121 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1kpq s SER 122 N -4.72 6.38 -0.09 1.08 0.15 -1.26 -4.82 113.70 110.42 1kpq s SER 122 Ca -0.10 1.26 -0.32 0.00 0.70 0.00 0.00 55.95 57.49 1kpq s SER 122 Cb 0.30 -2.39 0.13 0.00 -1.71 0.00 0.00 66.02 62.35 1kpq s SER 122 CO 0.71 -0.63 1.40 1.51 1.20 0.00 0.00 173.24 177.43 1kpq s ASP 123 N -3.71 -0.00 0.30 5.45 1.47 -1.26 -2.99 116.67 115.93 1kpq s ASP 123 Ca 0.53 -0.02 0.00 0.00 1.18 0.00 0.00 52.55 54.24 1kpq s ASP 123 Cb -0.10 0.02 0.71 0.00 -0.34 0.00 0.00 42.92 43.20 1kpq s ASP 123 CO 0.42 -0.04 1.58 -0.07 0.68 0.00 0.00 175.17 177.74 1kpq h LEU 124 N 2.00 -0.49 0.31 2.11 3.38 -1.97 1.66 115.31 122.31 1kpq h LEU 124 Ca -0.28 0.27 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1kpq h LEU 124 Cb 1.18 0.48 0.00 0.00 0.09 0.00 0.00 40.66 42.42 1kpq h LEU 124 CO 0.30 -0.34 -0.15 -0.07 0.09 0.00 0.00 178.44 178.27 1kpq h LEU 125 N 0.02 -0.35 -1.50 1.67 4.07 -1.94 -2.60 115.31 114.67 1kpq h LEU 125 Ca 0.58 -0.08 0.07 0.00 0.08 0.00 0.00 57.88 58.54 1kpq h LEU 125 Cb 1.16 0.09 -0.04 0.00 1.08 0.00 0.00 40.66 42.95 1kpq h LEU 125 CO -0.91 -0.14 0.43 1.23 -1.08 0.00 0.00 178.44 177.97 1kpq h GLY 126 N -0.55 0.77 0.00 0.83 0.00 -0.07 -1.49 103.07 102.56 1kpq h GLY 126 Ca -0.04 -0.24 0.00 0.00 0.00 0.00 0.00 47.33 47.05 1kpq h GLY 126 CO 0.07 0.17 0.00 1.04 0.00 0.00 0.00 176.54 177.82 1kpq n LEU 127 N -4.48 0.00 0.16 3.11 4.77 0.51 -1.29 117.00 119.78 1kpq n LEU 127 Ca 0.10 0.85 0.18 0.00 -0.03 0.00 0.00 56.01 57.11 1kpq n LEU 127 Cb 0.28 -0.35 0.65 0.00 -2.33 0.00 0.00 43.42 41.66 1kpq n LEU 127 CO 0.34 -0.35 1.15 0.40 -1.33 0.00 0.00 177.39 177.60 1kpq h ILE 128 N 0.00 0.16 0.81 -0.08 5.03 -1.37 0.30 117.51 122.36 1kpq h ILE 128 Ca 0.00 0.00 -0.04 0.00 -0.12 0.00 0.00 64.86 64.70 1kpq h ILE 128 Cb 0.00 0.50 0.01 0.00 -3.03 0.00 0.00 36.82 34.30 1kpq h ILE 128 CO 0.00 0.00 -0.39 -0.61 -0.68 0.00 0.00 178.15 176.47 1kpq h GLN 129 N 0.00 -1.04 -0.81 2.37 4.15 -0.09 0.32 115.11 120.00 1kpq h GLN 129 Ca 0.15 0.07 0.17 0.00 0.77 0.00 0.00 58.65 59.81 1kpq h GLN 129 Cb 1.29 0.24 -0.11 0.00 0.21 0.00 0.00 27.48 29.11 1kpq h GLN 129 CO -0.00 -0.69 0.32 -0.24 -1.93 0.00 0.00 178.83 176.29 1kpq h VAL 130 N -1.14 0.58 0.21 2.39 3.04 0.32 -0.76 116.25 120.89 1kpq h VAL 130 Ca -0.11 -0.14 -0.01 0.00 -1.01 0.00 0.00 66.70 65.43 1kpq h VAL 130 Cb 0.84 0.13 0.00 0.00 -2.01 0.00 0.00 31.29 30.25 1kpq h VAL 130 CO 0.18 0.08 -0.10 0.24 -1.01 0.00 0.00 177.57 176.96 1kpq h MET 131 N 0.42 -0.27 -1.34 4.17 2.86 -1.32 1.77 114.93 121.22 1kpq h MET 131 Ca 0.46 0.02 0.39 0.00 -2.06 0.00 0.00 59.70 58.51 1kpq h MET 131 Cb 0.77 0.06 -0.08 0.00 0.06 0.00 0.00 31.60 32.41 1kpq h MET 131 CO -0.46 -0.09 0.92 0.82 1.06 0.00 0.00 176.91 179.16 1kpq h ILE 132 N -0.39 0.29 0.00 -1.22 2.04 0.11 1.24 117.51 119.58 1kpq h ILE 132 Ca -0.03 -0.03 0.00 0.00 1.00 0.00 0.00 64.86 65.80 1kpq h ILE 132 Cb 0.30 0.18 0.00 0.00 -0.74 0.00 0.00 36.82 36.56 1kpq h ILE 132 CO 0.05 0.02 -0.40 0.52 0.00 0.00 0.00 178.15 178.34 1kpq n VAL 133 N -4.34 0.94 -0.33 1.67 0.31 -0.79 -1.07 118.33 114.71 1kpq n VAL 133 Ca 0.32 0.30 0.23 0.00 -0.01 0.00 0.00 64.34 65.18 1kpq n VAL 133 Cb 1.36 -2.08 0.44 0.00 -0.91 0.00 0.00 33.84 32.65 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 -0.66 0.00 0.01 2.52 2.07 0.33 1.23 116.25 121.75 1kpq h VAL 134 Ca 0.00 -0.00 -0.28 0.00 0.82 0.00 0.00 66.70 67.24 1kpq h VAL 134 Cb 0.40 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 30.12 1kpq h VAL 134 CO 0.00 0.00 -1.60 -0.26 0.02 0.00 0.00 177.57 175.73 1kpq h PHE 135 N 0.00 0.03 0.00 1.57 -1.00 0.14 -3.19 116.94 114.50 1kpq h PHE 135 Ca 0.72 -0.02 -0.01 0.00 2.81 0.00 0.00 57.97 61.47 1kpq h PHE 135 Cb 1.73 -0.00 -0.00 0.00 3.61 0.00 0.00 35.95 41.29 1kpq h PHE 135 CO -0.27 1.04 -0.06 0.78 -1.61 0.00 0.00 178.31 178.19 1kpq h GLY 136 N 3.29 0.00 0.00 -1.45 0.00 0.28 -2.87 103.07 102.32 1kpq h GLY 136 Ca -0.25 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 46.96 1kpq h GLY 136 CO 0.09 0.00 -0.71 -0.55 0.00 0.00 0.00 176.54 175.37 1kpq h ASP 137 N 0.00 0.00 -5.01 0.19 5.19 0.10 -3.33 116.42 113.56 1kpq h ASP 137 Ca -0.00 -0.62 -0.06 0.00 -0.62 0.00 0.00 57.03 55.73 1kpq h ASP 137 Cb 0.21 0.00 -0.17 0.00 0.18 0.00 0.00 39.33 39.55 1kpq h ASP 137 CO 0.01 1.23 0.10 -1.83 -3.12 0.00 0.00 179.24 175.62 1kpq s GLU 138 N -2.27 1.04 -0.11 3.56 -1.05 -1.08 -4.80 118.70 113.99 1kpq s GLU 138 Ca -0.23 -0.05 -0.30 0.00 -0.15 0.00 0.00 54.97 54.24 1kpq s GLU 138 Cb 0.02 0.48 -0.02 0.00 -0.44 0.00 0.00 34.13 34.17 1kpq s GLU 138 CO 0.57 -0.36 1.23 -1.25 0.95 0.00 0.00 175.26 176.40 1kpq s PRO 139 N -1.98 4.29 0.50 -4.83 0.04 -1.26 -4.01 135.00 127.75 1kpq s PRO 139 Ca -0.08 1.67 0.29 0.00 0.04 0.00 0.00 61.00 62.92 1kpq s PRO 139 Cb -0.01 -3.66 0.90 0.00 0.04 0.00 0.00 34.50 31.77 1kpq s PRO 139 CO 0.02 -0.58 1.81 -1.00 0.04 0.00 0.00 177.00 177.30 1kpq h PRO 140 N 7.84 0.00 -5.55 0.56 0.13 -1.90 -3.42 132.00 129.65 1kpq h PRO 140 Ca -0.30 0.00 -0.60 0.00 -0.87 0.00 0.00 66.00 64.23 1kpq h PRO 140 Cb 1.13 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.16 1kpq h PRO 140 CO 0.93 0.00 -0.04 0.14 -0.23 0.00 0.00 178.00 178.80 1kpq s VAL 141 N -3.46 5.11 -0.03 1.56 -7.23 -1.26 -3.45 120.40 111.63 1kpq s VAL 141 Ca 0.04 0.96 -0.29 0.00 -1.81 0.00 0.00 61.98 60.88 1kpq s VAL 141 Cb 0.07 -3.84 0.10 0.00 0.56 0.00 0.00 36.38 33.27 1kpq s VAL 141 CO 0.60 0.18 1.31 0.12 -0.31 0.00 0.00 175.10 177.00 1kpq s PHE 142 N 1.59 0.01 -0.55 2.82 5.36 -1.25 -4.79 117.98 121.17 1kpq s PHE 142 Ca 0.24 -0.10 0.03 0.00 -0.96 0.00 0.00 56.93 56.14 1kpq s PHE 142 Cb -0.15 0.55 0.40 0.00 -0.34 0.00 0.00 43.02 43.48 1kpq s PHE 142 CO 0.10 -0.23 1.41 0.45 -1.46 0.00 0.00 175.22 175.49 1kpq n SER 143 N -0.91 5.63 -3.17 6.13 2.88 -1.26 -0.76 113.62 122.16 1kpq n SER 143 Ca 0.00 -3.76 -0.06 0.00 -1.33 0.00 0.00 58.87 53.73 1kpq n SER 143 Cb 0.60 -0.64 -0.03 0.00 -0.75 0.00 0.00 64.21 63.39 1kpq n SER 143 CO 0.00 0.00 0.00 -0.60 -1.23 0.00 0.00 175.04 173.21 1kpq s ARG 144 N -3.71 0.83 0.00 -1.46 3.52 -1.26 -5.08 118.95 111.79 1kpq s ARG 144 Ca 0.50 -0.66 0.24 0.00 -0.13 0.00 0.00 55.73 55.67 1kpq s ARG 144 Cb 0.42 -0.21 1.42 0.00 -1.56 0.00 0.00 34.95 35.01 1kpq s ARG 144 CO -0.23 -1.23 1.79 -0.35 -0.81 0.00 0.00 175.30 174.47