#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qrw h LYS 3 N 0.00 -0.17 -7.19 -0.52 3.11 -1.99 -3.35 116.57 106.46 2qrw h LYS 3 Ca 0.00 0.01 -0.53 0.00 -2.81 0.00 0.00 60.65 57.33 2qrw h LYS 3 Cb 0.00 0.04 0.15 0.00 -1.00 0.00 0.00 32.23 31.41 2qrw h LYS 3 CO 0.00 -0.11 0.37 -1.54 -2.81 0.00 0.00 179.45 175.36 2qrw s SER 4 N -2.83 4.33 0.23 4.20 1.04 -1.26 -4.78 113.70 114.63 2qrw s SER 4 Ca -0.03 2.24 -0.07 0.00 0.48 0.00 0.00 55.95 58.57 2qrw s SER 4 Cb 0.00 -2.58 0.36 0.00 0.10 0.00 0.00 66.02 63.90 2qrw s SER 4 CO 0.08 -2.16 1.75 0.15 0.98 0.00 0.00 173.24 174.03 2qrw h PHE 5 N -0.37 0.50 0.04 5.02 3.04 -1.86 0.75 116.94 124.06 2qrw h PHE 5 Ca -0.47 0.03 0.03 0.00 3.98 0.00 0.00 57.97 61.54 2qrw h PHE 5 Cb 1.28 -0.12 -0.05 0.00 2.56 0.00 0.00 35.95 39.62 2qrw h PHE 5 CO 0.50 0.12 -0.36 -0.92 -2.02 0.00 0.00 178.31 175.63 2qrw h TYR 6 N 0.47 -1.00 -0.81 0.41 3.20 -1.59 -1.88 116.97 115.78 2qrw h TYR 6 Ca 0.36 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 62.23 2qrw h TYR 6 Cb 0.46 0.44 -0.04 0.00 1.54 0.00 0.00 36.73 39.13 2qrw h TYR 6 CO -0.15 -0.45 0.41 -0.44 -1.64 0.00 0.00 178.16 175.89 2qrw h ASP 7 N -0.54 1.03 -0.45 -2.11 3.45 -1.73 0.16 116.42 116.22 2qrw h ASP 7 Ca 0.05 -0.12 0.05 0.00 0.43 0.00 0.00 57.03 57.43 2qrw h ASP 7 Cb 0.61 -0.26 -0.03 0.00 -0.56 0.00 0.00 39.33 39.09 2qrw h ASP 7 CO -0.26 0.86 0.30 0.00 -1.57 0.00 0.00 179.24 178.57 2qrw h ALA 8 N 1.22 1.88 -0.38 3.45 0.00 -0.28 -2.51 119.26 122.65 2qrw h ALA 8 Ca 0.28 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.17 2qrw h ALA 8 Cb 0.08 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.76 2qrw h ALA 8 CO -0.04 0.05 0.00 1.33 0.00 0.00 0.00 179.25 180.59 2qrw n VAL 9 N -4.48 0.49 0.00 0.00 0.24 -0.76 -4.92 118.33 108.90 2qrw n VAL 9 Ca 0.06 -0.68 0.00 0.00 -2.04 0.00 0.00 64.34 61.68 2qrw n VAL 9 Cb 0.21 0.79 0.00 0.00 -1.47 0.00 0.00 33.84 33.36 2qrw n VAL 9 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2qrw n GLY 10 N 1.43 1.00 7.00 7.63 0.00 -0.94 -4.67 105.19 116.64 2qrw n GLY 10 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 2qrw n GLY 10 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qrw n GLY 11 N -1.59 2.91 0.30 -0.02 0.00 0.03 -3.41 105.19 103.39 2qrw n GLY 11 Ca 0.00 -0.33 0.04 0.00 0.00 0.00 0.00 46.02 45.73 2qrw n GLY 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qrw h ALA 12 N -0.91 1.15 -0.54 4.61 0.00 -1.96 -1.84 119.26 119.78 2qrw h ALA 12 Ca 0.00 0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.98 2qrw h ALA 12 Cb 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 2qrw h ALA 12 CO 0.00 -0.01 0.34 -0.22 0.00 0.00 0.00 179.25 179.37 2qrw h LYS 13 N 0.68 0.67 -0.41 0.00 3.64 -1.97 0.18 116.57 119.36 2qrw h LYS 13 Ca 0.41 -0.04 -0.14 0.00 -1.27 0.00 0.00 60.65 59.60 2qrw h LYS 13 Cb 0.46 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.12 2qrw h LYS 13 CO -0.29 0.45 -0.30 1.15 -2.27 0.00 0.00 179.45 178.19 2qrw h THR 14 N 0.69 1.27 -0.19 1.00 2.02 -1.39 -1.35 112.91 114.97 2qrw h THR 14 Ca 0.21 -1.46 -0.17 0.00 0.77 0.00 0.00 66.41 65.75 2qrw h THR 14 Cb -0.04 1.29 -0.00 0.00 -1.74 0.00 0.00 68.15 67.66 2qrw h THR 14 CO -0.06 0.49 -0.58 -0.26 0.37 0.00 0.00 175.52 175.48 2qrw h PHE 15 N 0.76 0.77 -0.25 3.16 0.04 -1.16 0.16 116.94 120.42 2qrw h PHE 15 Ca 0.08 -0.28 -0.00 0.00 2.80 0.00 0.00 57.97 60.57 2qrw h PHE 15 Cb 0.88 -0.14 -0.01 0.00 2.20 0.00 0.00 35.95 38.88 2qrw h PHE 15 CO 0.06 1.04 0.15 0.22 -0.60 0.00 0.00 178.31 179.18 2qrw h ASP 16 N 0.46 0.29 -0.13 2.17 3.58 -0.96 -0.66 116.42 121.17 2qrw h ASP 16 Ca 0.00 -0.04 0.03 0.00 0.42 0.00 0.00 57.03 57.45 2qrw h ASP 16 Cb 1.15 -0.07 -0.04 0.00 1.72 0.00 0.00 39.33 42.09 2qrw h ASP 16 CO 0.11 0.24 -0.08 0.00 -2.88 0.00 0.00 179.24 176.63 2qrw h ALA 17 N 1.06 0.03 0.01 -0.78 0.00 -0.89 0.02 119.26 118.71 2qrw h ALA 17 Ca 0.09 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 2qrw h ALA 17 Cb 0.00 0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.98 2qrw h ALA 17 CO -0.02 -0.53 -0.00 0.82 0.00 0.00 0.00 179.25 179.52 2qrw h ILE 18 N -0.08 1.15 -0.06 0.00 2.04 -0.58 -2.28 117.51 117.70 2qrw h ILE 18 Ca 0.08 -0.48 -0.17 0.00 1.00 0.00 0.00 64.86 65.30 2qrw h ILE 18 Cb 0.20 1.48 -0.01 0.00 -0.74 0.00 0.00 36.82 37.75 2qrw h ILE 18 CO -0.18 0.12 -0.69 0.58 0.00 0.00 0.00 178.15 177.98 2qrw h VAL 19 N -0.21 1.41 -0.34 1.67 2.07 -1.06 0.25 116.25 120.03 2qrw h VAL 19 Ca -0.00 -2.14 -0.03 0.00 0.82 0.00 0.00 66.70 65.35 2qrw h VAL 19 Cb 0.21 2.11 -0.01 0.00 -1.52 0.00 0.00 31.29 32.08 2qrw h VAL 19 CO 0.00 0.63 0.11 0.77 0.02 0.00 0.00 177.57 179.11 2qrw h SER 20 N 0.19 0.49 -0.65 0.57 4.64 -1.01 -0.12 113.55 117.67 2qrw h SER 20 Ca -0.02 -0.20 -0.05 0.00 -0.47 0.00 0.00 61.79 61.05 2qrw h SER 20 Cb 1.23 -0.13 -0.03 0.00 -0.31 0.00 0.00 62.40 63.16 2qrw h SER 20 CO 0.11 0.56 0.21 -0.09 -0.87 0.00 0.00 176.83 176.75 2qrw h ARG 21 N 0.40 1.01 -0.10 4.77 9.65 -1.20 0.12 114.38 129.03 2qrw h ARG 21 Ca 0.11 -0.22 0.03 0.00 -1.10 0.00 0.00 59.98 58.81 2qrw h ARG 21 Cb 0.24 -0.15 -0.04 0.00 -1.39 0.00 0.00 29.97 28.64 2qrw h ARG 21 CO -0.00 0.88 -0.12 0.35 2.80 0.00 0.00 179.97 183.88 2qrw h PHE 22 N 0.95 -0.30 0.00 2.20 3.57 -0.82 -1.97 116.94 120.57 2qrw h PHE 22 Ca 0.21 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.68 2qrw h PHE 22 Cb 0.29 0.15 -0.01 0.00 2.79 0.00 0.00 35.95 39.17 2qrw h PHE 22 CO 0.02 -0.18 -0.24 1.88 -2.23 0.00 0.00 178.31 177.57 2qrw h TYR 23 N -0.15 0.00 -0.61 0.41 0.05 -0.62 0.27 116.97 116.32 2qrw h TYR 23 Ca 0.08 0.00 -0.08 0.00 0.05 0.00 0.00 58.73 58.78 2qrw h TYR 23 Cb 0.26 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.98 2qrw h TYR 23 CO -0.22 0.24 0.08 0.00 -1.05 0.00 0.00 178.16 177.20 2qrw h ALA 24 N 1.76 0.99 -0.20 3.88 0.00 -0.62 -2.38 119.26 122.70 2qrw h ALA 24 Ca -0.00 -0.27 -0.05 0.00 0.00 0.00 0.00 54.91 54.59 2qrw h ALA 24 Cb 0.89 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 2qrw h ALA 24 CO 0.03 0.63 -0.07 1.96 0.00 0.00 0.00 179.25 181.80 2qrw h GLN 25 N 0.94 0.40 -1.00 0.00 1.08 -0.51 -3.03 115.11 112.98 2qrw h GLN 25 Ca 0.19 -0.16 0.19 0.00 -1.45 0.00 0.00 58.65 57.41 2qrw h GLN 25 Cb 0.44 -0.02 -0.10 0.00 -0.05 0.00 0.00 27.48 27.75 2qrw h GLN 25 CO 0.01 0.67 0.61 0.28 -0.95 0.00 0.00 178.83 179.46 2qrw h VAL 26 N 0.10 0.72 -0.30 -0.54 2.07 -0.95 -1.99 116.25 115.36 2qrw h VAL 26 Ca 0.05 -0.26 0.01 0.00 0.82 0.00 0.00 66.70 67.32 2qrw h VAL 26 Cb 0.54 -0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.20 2qrw h VAL 26 CO 0.02 0.14 0.20 0.00 0.02 0.00 0.00 177.57 177.95 2qrw h ALA 27 N 1.63 1.83 -0.01 1.67 0.00 -1.30 -1.49 119.26 121.59 2qrw h ALA 27 Ca 0.56 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.45 2qrw h ALA 27 Cb 0.89 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.57 2qrw h ALA 27 CO -0.35 0.14 -0.54 0.39 0.00 0.00 0.00 179.25 178.89 2qrw n GLU 28 N -4.49 0.73 -2.62 0.00 -0.58 -0.79 -4.92 120.64 107.97 2qrw n GLU 28 Ca 0.02 -0.55 -0.43 0.00 -0.42 0.00 0.00 57.16 55.78 2qrw n GLU 28 Cb 0.10 -1.49 -0.02 0.00 -0.57 0.00 0.00 31.44 29.46 2qrw n GLU 28 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 2qrw s ASP 29 N -2.65 6.89 0.43 1.62 2.15 -0.56 -4.91 116.67 119.64 2qrw s ASP 29 Ca 0.17 1.04 0.09 0.00 0.43 0.00 0.00 52.55 54.28 2qrw s ASP 29 Cb 0.18 -2.54 0.93 0.00 -0.30 0.00 0.00 42.92 41.19 2qrw s ASP 29 CO 0.64 -0.92 2.07 -0.33 -0.17 0.00 0.00 175.17 176.46 2qrw h GLU 30 N 8.26 0.42 0.02 4.34 3.07 -1.92 -0.61 114.58 128.15 2qrw h GLU 30 Ca -0.21 -0.03 -0.08 0.00 -0.50 0.00 0.00 59.36 58.54 2qrw h GLU 30 Cb 1.06 -0.09 0.01 0.00 -0.84 0.00 0.00 28.75 28.89 2qrw h GLU 30 CO 1.04 0.29 -0.31 0.28 -1.40 0.00 0.00 179.01 178.91 2qrw h VAL 31 N 0.43 1.57 0.00 3.13 2.07 -1.95 -3.35 116.25 118.15 2qrw h VAL 31 Ca 0.11 -2.08 -0.14 0.00 0.82 0.00 0.00 66.70 65.41 2qrw h VAL 31 Cb -0.02 2.89 -0.02 0.00 -1.52 0.00 0.00 31.29 32.61 2qrw h VAL 31 CO -0.02 0.57 -0.69 -0.07 0.02 0.00 0.00 177.57 177.38 2qrw h LEU 32 N -0.52 0.00 -1.82 2.57 3.38 -1.83 -3.11 115.31 113.98 2qrw h LEU 32 Ca -0.04 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 2qrw h LEU 32 Cb 1.11 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.85 2qrw h LEU 32 CO 0.06 0.69 -0.14 0.03 0.09 0.00 0.00 178.44 179.17 2qrw h ARG 33 N 0.00 0.00 0.00 1.13 2.47 -1.27 -0.10 114.38 116.61 2qrw h ARG 33 Ca -0.01 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.71 2qrw h ARG 33 Cb 1.45 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.77 2qrw h ARG 33 CO 0.09 0.14 0.00 0.00 0.56 0.00 0.00 179.97 180.76 2qrw h ARG 34 N 0.00 0.00 0.00 0.04 3.08 -1.67 -3.36 114.38 112.47 2qrw h ARG 34 Ca -0.00 0.00 -0.31 0.00 0.07 0.00 0.00 59.98 59.74 2qrw h ARG 34 Cb 0.29 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.28 2qrw h ARG 34 CO 0.02 0.00 -2.14 1.55 -1.07 0.00 0.00 179.97 178.33 2qrw n VAL 35 N -2.93 1.13 -1.89 2.04 3.14 -0.47 -4.90 118.33 114.45 2qrw n VAL 35 Ca 0.02 -0.39 -0.42 0.00 -2.96 0.00 0.00 64.34 60.59 2qrw n VAL 35 Cb 0.38 -1.36 -0.03 0.00 -1.06 0.00 0.00 33.84 31.78 2qrw n VAL 35 CO 0.00 0.00 0.00 -0.31 -6.46 0.00 0.00 176.83 170.06 2qrw s TYR 36 N -2.39 2.26 0.10 1.45 1.51 -0.18 -4.91 117.35 115.20 2qrw s TYR 36 Ca -0.27 0.21 0.14 0.00 -1.01 0.00 0.00 57.07 56.14 2qrw s TYR 36 Cb 0.08 -4.00 0.27 0.00 -0.11 0.00 0.00 41.96 38.20 2qrw s TYR 36 CO 0.43 -4.10 1.54 -1.00 -1.11 0.00 0.00 175.55 171.31 2qrw h PRO 37 N 8.64 0.00 -5.92 -1.71 0.13 -1.90 -3.46 132.00 127.78 2qrw h PRO 37 Ca -0.43 0.00 -0.62 0.00 -0.87 0.00 0.00 66.00 64.08 2qrw h PRO 37 Cb 1.20 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.29 2qrw h PRO 37 CO 0.93 0.59 -0.48 -1.21 -0.23 0.00 0.00 178.00 177.60 2qrw s GLU 38 N -3.26 3.46 0.11 0.86 0.41 -1.26 -5.00 118.70 114.02 2qrw s GLU 38 Ca 0.01 -0.39 -0.15 0.00 -0.41 0.00 0.00 54.97 54.03 2qrw s GLU 38 Cb 0.10 -3.03 -0.05 0.00 -1.78 0.00 0.00 34.13 29.37 2qrw s GLU 38 CO 0.74 0.61 1.49 -0.44 -0.49 0.00 0.00 175.26 177.17 2qrw h ASP 39 N 3.15 0.72 -3.48 -0.19 3.32 -1.99 -3.40 116.42 114.56 2qrw h ASP 39 Ca -0.46 -0.40 -0.64 0.00 0.02 0.00 0.00 57.03 55.56 2qrw h ASP 39 Cb 1.16 -0.20 -0.14 0.00 0.22 0.00 0.00 39.33 40.38 2qrw h ASP 39 CO 0.75 0.96 0.31 -0.62 -1.72 0.00 0.00 179.24 178.92 2qrw s ASP 40 N -6.38 6.35 -0.04 6.45 2.15 -1.26 -4.92 116.67 119.02 2qrw s ASP 40 Ca -0.13 -0.32 0.09 0.00 0.43 0.00 0.00 52.55 52.62 2qrw s ASP 40 Cb 0.09 -2.37 0.32 0.00 -0.30 0.00 0.00 42.92 40.66 2qrw s ASP 40 CO 0.81 -0.95 1.17 0.18 -0.17 0.00 0.00 175.17 176.21 2qrw n LEU 41 N 6.71 2.31 -0.19 -1.34 4.77 -1.26 -4.33 117.00 123.67 2qrw n LEU 41 Ca 0.00 -1.16 -0.10 0.00 -0.03 0.00 0.00 56.01 54.72 2qrw n LEU 41 Cb 0.48 -0.37 0.01 0.00 -2.33 0.00 0.00 43.42 41.21 2qrw n LEU 41 CO 0.58 0.43 0.81 0.00 -1.33 0.00 0.00 177.39 177.89 2qrw h ALA 42 N 3.32 0.74 -0.37 -1.18 0.00 -1.96 -1.78 119.26 118.03 2qrw h ALA 42 Ca 0.00 -0.30 -0.04 0.00 0.00 0.00 0.00 54.91 54.57 2qrw h ALA 42 Cb 0.73 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 2qrw h ALA 42 CO 0.09 0.57 0.06 0.78 0.00 0.00 0.00 179.25 180.75 2qrw h GLY 43 N 0.85 0.66 0.98 0.00 0.00 -2.00 -1.65 103.07 101.91 2qrw h GLY 43 Ca 0.16 -0.44 0.01 0.00 0.00 0.00 0.00 47.33 47.06 2qrw h GLY 43 CO 0.03 0.41 0.49 0.00 0.00 0.00 0.00 176.54 177.47 2qrw h ALA 44 N 0.91 0.96 -0.47 3.60 0.00 -1.81 -1.46 119.26 120.99 2qrw h ALA 44 Ca 0.11 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.92 2qrw h ALA 44 Cb 0.36 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 2qrw h ALA 44 CO 0.01 0.35 0.08 1.49 0.00 0.00 0.00 179.25 181.18 2qrw h GLU 45 N 1.00 0.77 -0.52 0.00 4.81 -1.22 -1.52 114.58 117.89 2qrw h GLU 45 Ca 0.28 -0.20 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 2qrw h GLU 45 Cb -0.09 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.17 2qrw h GLU 45 CO -0.07 0.78 0.33 1.49 -0.73 0.00 0.00 179.01 180.81 2qrw h GLU 46 N 0.64 0.70 -0.28 1.92 4.81 -0.86 -0.69 114.58 120.81 2qrw h GLU 46 Ca 0.14 -0.05 -0.11 0.00 -0.13 0.00 0.00 59.36 59.21 2qrw h GLU 46 Cb 0.37 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 2qrw h GLU 46 CO 0.01 0.49 -0.24 0.00 -0.73 0.00 0.00 179.01 178.54 2qrw h ARG 47 N 0.70 0.67 -0.53 1.92 3.08 -1.10 0.18 114.38 119.29 2qrw h ARG 47 Ca 0.19 -0.34 -0.03 0.00 0.07 0.00 0.00 59.98 59.88 2qrw h ARG 47 Cb -0.04 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 29.99 2qrw h ARG 47 CO -0.04 0.94 0.23 1.25 -1.07 0.00 0.00 179.97 181.28 2qrw h LEU 48 N 0.40 0.72 -0.02 3.04 5.85 -1.20 -0.64 115.31 123.46 2qrw h LEU 48 Ca 0.05 -0.15 0.01 0.00 0.84 0.00 0.00 57.88 58.62 2qrw h LEU 48 Cb 0.80 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.64 2qrw h LEU 48 CO 0.06 0.67 -0.02 -0.09 -0.34 0.00 0.00 178.44 178.73 2qrw h ARG 49 N 0.72 -0.02 -0.81 1.25 2.43 -0.93 -0.41 114.38 116.62 2qrw h ARG 49 Ca 0.18 0.00 0.06 0.00 -0.81 0.00 0.00 59.98 59.41 2qrw h ARG 49 Cb 0.16 0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 29.66 2qrw h ARG 49 CO -0.02 -0.01 0.50 0.52 -1.51 0.00 0.00 179.97 179.45 2qrw h MET 50 N -0.02 0.89 0.51 0.20 2.86 -0.80 -0.17 114.93 118.41 2qrw h MET 50 Ca 0.02 -0.05 -0.02 0.00 -2.06 0.00 0.00 59.70 57.58 2qrw h MET 50 Cb 0.04 -0.20 0.00 0.00 0.06 0.00 0.00 31.60 31.50 2qrw h MET 50 CO -0.03 0.59 -0.24 0.35 1.06 0.00 0.00 176.91 178.63 2qrw h PHE 51 N 0.92 -0.63 -0.91 -0.22 3.57 -0.70 -1.63 116.94 117.33 2qrw h PHE 51 Ca 0.35 -0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.86 2qrw h PHE 51 Cb 0.15 0.21 -0.05 0.00 2.79 0.00 0.00 35.95 39.05 2qrw h PHE 51 CO -0.04 -0.38 0.60 -0.07 -2.23 0.00 0.00 178.31 176.19 2qrw h LEU 52 N -0.71 1.02 -0.60 0.59 3.38 -0.84 0.11 115.31 118.26 2qrw h LEU 52 Ca -0.07 -0.02 0.03 0.00 0.09 0.00 0.00 57.88 57.91 2qrw h LEU 52 Cb 0.54 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 41.00 2qrw h LEU 52 CO 0.11 0.72 0.36 -0.33 0.09 0.00 0.00 178.44 179.39 2qrw h GLU 53 N 1.19 0.69 -0.41 1.13 5.08 -0.89 -2.39 114.58 118.98 2qrw h GLU 53 Ca 0.35 -0.04 -0.13 0.00 -1.00 0.00 0.00 59.36 58.54 2qrw h GLU 53 Cb -0.07 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.02 2qrw h GLU 53 CO -0.10 0.46 -0.26 0.37 -1.00 0.00 0.00 179.01 178.48 2qrw h GLN 54 N 0.71 0.89 -0.63 2.33 4.15 -0.64 0.19 115.11 122.11 2qrw h GLN 54 Ca 0.24 -0.42 0.07 0.00 0.77 0.00 0.00 58.65 59.32 2qrw h GLN 54 Cb 0.04 -0.01 -0.06 0.00 0.21 0.00 0.00 27.48 27.65 2qrw h GLN 54 CO -0.11 1.07 0.31 -0.92 -1.93 0.00 0.00 178.83 177.25 2qrw h TYR 55 N 0.71 0.56 -0.14 3.99 5.03 -0.51 -1.94 116.97 124.67 2qrw h TYR 55 Ca 0.08 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.42 2qrw h TYR 55 Cb 0.83 -0.16 0.00 0.00 1.55 0.00 0.00 36.73 38.96 2qrw h TYR 55 CO 0.06 0.22 0.00 0.91 -1.32 0.00 0.00 178.16 178.03 2qrw n TRP 56 N -4.88 0.18 0.00 -3.82 7.02 -0.93 -4.88 117.44 110.14 2qrw n TRP 56 Ca 0.08 -0.09 0.00 0.00 -1.02 0.00 0.00 57.50 56.47 2qrw n TRP 56 Cb 0.22 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.11 2qrw n TRP 56 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 2qrw n GLY 57 N 0.89 1.16 0.00 6.99 0.00 -0.73 -1.48 105.19 112.02 2qrw n GLY 57 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 2qrw n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qrw n GLY 58 N -1.49 1.35 3.65 -0.02 0.00 0.66 -4.84 105.19 104.50 2qrw n GLY 58 Ca 0.00 -1.67 -0.36 0.00 0.00 0.00 0.00 46.02 43.98 2qrw n GLY 58 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2qrw n PRO 59 N 0.00 0.73 -0.64 1.61 -0.02 -1.26 -4.64 135.00 130.78 2qrw n PRO 59 Ca 0.00 0.31 0.03 0.00 -2.02 0.00 0.00 63.50 61.82 2qrw n PRO 59 Cb 0.00 -2.32 0.27 0.00 -0.02 0.00 0.00 33.50 31.43 2qrw n PRO 59 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2qrw n ARG 60 N -1.83 3.56 -0.11 -0.52 1.74 -1.26 -3.50 116.66 114.74 2qrw n ARG 60 Ca 0.14 -2.17 0.10 0.00 -0.77 0.00 0.00 57.85 55.15 2qrw n ARG 60 Cb 0.49 -2.02 0.45 0.00 -1.02 0.00 0.00 32.46 30.36 2qrw n ARG 60 CO 0.00 0.00 0.00 1.15 -1.52 0.00 0.00 177.63 177.26 2qrw h THR 61 N 2.60 0.94 0.46 0.55 2.02 -1.91 -1.89 112.91 115.68 2qrw h THR 61 Ca 0.04 -0.18 -0.01 0.00 0.77 0.00 0.00 66.41 67.03 2qrw h THR 61 Cb 1.59 0.37 -0.02 0.00 -1.74 0.00 0.00 68.15 68.35 2qrw h THR 61 CO 0.38 0.09 -0.44 0.22 0.37 0.00 0.00 175.52 176.14 2qrw h TYR 62 N 0.52 -1.20 -0.05 3.16 3.20 -1.80 0.01 116.97 120.81 2qrw h TYR 62 Ca 0.29 0.01 -0.10 0.00 3.14 0.00 0.00 58.73 62.06 2qrw h TYR 62 Cb 0.44 0.47 -0.01 0.00 1.54 0.00 0.00 36.73 39.16 2qrw h TYR 62 CO -0.00 -0.61 -0.44 0.66 -1.64 0.00 0.00 178.16 176.13 2qrw h SER 63 N -0.91 0.12 -0.86 -2.11 4.64 -1.65 0.54 113.55 113.32 2qrw h SER 63 Ca -0.05 -0.05 0.01 0.00 -0.47 0.00 0.00 61.79 61.24 2qrw h SER 63 Cb 0.80 -0.03 -0.04 0.00 -0.31 0.00 0.00 62.40 62.81 2qrw h SER 63 CO -0.05 0.54 0.57 -0.33 -0.87 0.00 0.00 176.83 176.69 2qrw h GLU 64 N 0.09 1.12 0.00 4.77 5.08 -1.07 0.14 114.58 124.71 2qrw h GLU 64 Ca 0.01 -0.07 -0.27 0.00 -1.00 0.00 0.00 59.36 58.03 2qrw h GLU 64 Cb 0.82 -0.25 -0.05 0.00 0.50 0.00 0.00 28.75 29.77 2qrw h GLU 64 CO 0.06 0.74 -1.89 1.04 -1.00 0.00 0.00 179.01 177.96 2qrw n GLN 65 N -4.41 0.65 -0.00 2.33 6.02 -0.03 -4.60 117.38 117.34 2qrw n GLN 65 Ca 0.10 0.14 0.02 0.00 -0.01 0.00 0.00 57.00 57.26 2qrw n GLN 65 Cb 0.04 -1.69 -0.03 0.00 1.02 0.00 0.00 30.24 29.58 2qrw n GLN 65 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 2qrw n ARG 66 N -2.86 3.08 0.00 -1.09 5.12 0.19 -5.09 116.66 116.00 2qrw n ARG 66 Ca -0.20 -0.02 0.00 0.00 -1.93 0.00 0.00 57.85 55.70 2qrw n ARG 66 Cb 1.01 -0.90 0.00 0.00 -1.16 0.00 0.00 32.46 31.40 2qrw n ARG 66 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2qrw n GLY 67 N 1.60 -1.62 3.76 -0.13 0.00 0.48 -4.88 105.19 104.40 2qrw n GLY 67 Ca 0.00 -1.46 -0.41 0.00 0.00 0.00 0.00 46.02 44.16 2qrw n GLY 67 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 2qrw s HIS 68 N 0.00 3.07 -0.41 1.61 5.65 -1.26 -4.16 115.29 119.79 2qrw s HIS 68 Ca 0.00 1.34 -0.28 0.00 0.25 0.00 0.00 55.06 56.38 2qrw s HIS 68 Cb 0.00 -3.69 -0.02 0.00 -1.18 0.00 0.00 32.58 27.69 2qrw s HIS 68 CO 0.00 -1.96 1.84 -2.14 -0.65 0.00 0.00 174.74 171.83 2qrw s PRO 69 N -1.42 3.11 -0.83 2.88 0.02 -1.26 -4.91 135.00 132.59 2qrw s PRO 69 Ca 0.51 1.22 0.02 0.00 0.02 0.00 0.00 61.00 62.77 2qrw s PRO 69 Cb -0.40 -4.26 0.28 0.00 0.02 0.00 0.00 34.50 30.14 2qrw s PRO 69 CO 0.50 -2.13 1.07 0.54 -0.33 0.00 0.00 177.00 176.65 2qrw n ARG 70 N 8.63 3.40 0.11 5.54 1.74 -1.26 -4.94 116.66 129.88 2qrw n ARG 70 Ca 0.23 -4.63 0.01 0.00 -0.77 0.00 0.00 57.85 52.69 2qrw n ARG 70 Cb 0.48 -2.37 0.34 0.00 -1.02 0.00 0.00 32.46 29.89 2qrw n ARG 70 CO 0.00 0.00 0.00 -0.07 -1.52 0.00 0.00 177.63 176.04 2qrw h LEU 71 N 4.72 0.22 -0.07 0.55 3.38 -1.99 -0.48 115.31 121.63 2qrw h LEU 71 Ca 0.20 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.11 2qrw h LEU 71 Cb 0.64 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.33 2qrw h LEU 71 CO 1.06 0.46 0.03 -0.09 0.09 0.00 0.00 178.44 179.99 2qrw h ARG 72 N 0.20 0.11 -0.19 1.13 2.43 -1.97 -2.10 114.38 114.00 2qrw h ARG 72 Ca 0.03 -0.02 -0.10 0.00 -0.81 0.00 0.00 59.98 59.09 2qrw h ARG 72 Cb 0.53 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.05 2qrw h ARG 72 CO 0.04 0.24 -0.31 1.98 -1.51 0.00 0.00 179.97 180.41 2qrw h MET 73 N -0.04 0.37 0.00 0.20 4.05 -1.56 -1.47 114.93 116.49 2qrw h MET 73 Ca 0.02 -0.15 -0.06 0.00 -0.28 0.00 0.00 59.70 59.23 2qrw h MET 73 Cb 0.17 -0.02 -0.01 0.00 -0.80 0.00 0.00 31.60 30.94 2qrw h MET 73 CO -0.00 0.65 -0.29 0.00 0.23 0.00 0.00 176.91 177.49 2qrw h ARG 74 N 0.32 0.00 0.00 0.39 2.47 -1.18 -2.75 114.38 113.63 2qrw h ARG 74 Ca 0.04 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.76 2qrw h ARG 74 Cb 0.71 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.03 2qrw h ARG 74 CO 0.05 0.29 -0.56 0.72 0.56 0.00 0.00 179.97 181.04 2qrw n HIS 75 N -3.54 0.14 -0.06 3.04 8.25 -0.80 -4.43 115.22 117.83 2qrw n HIS 75 Ca -0.00 0.04 0.12 0.00 -0.26 0.00 0.00 57.72 57.61 2qrw n HIS 75 Cb 0.44 -0.36 0.51 0.00 1.12 0.00 0.00 29.99 31.70 2qrw n HIS 75 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2qrw h ALA 76 N 2.86 2.02 0.00 -1.41 0.00 -0.96 -1.32 119.26 120.45 2qrw h ALA 76 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 2qrw h ALA 76 Cb 0.57 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.28 2qrw h ALA 76 CO 0.00 -0.14 0.00 -2.30 0.00 0.00 0.00 179.25 176.81 2qrw n PRO 77 N -4.47 0.10 -4.66 0.00 -0.02 -1.26 -4.75 135.00 119.94 2qrw n PRO 77 Ca 0.09 0.47 -0.31 0.00 -2.02 0.00 0.00 63.50 61.73 2qrw n PRO 77 Cb 0.35 -1.74 -0.12 0.00 -0.02 0.00 0.00 33.50 31.96 2qrw n PRO 77 CO 0.00 0.00 0.00 -0.06 1.98 0.00 0.00 175.50 177.42 2qrw s PHE 78 N -3.26 2.61 -0.67 6.00 0.40 -0.50 -5.06 117.98 117.50 2qrw s PHE 78 Ca 0.02 -0.23 -0.22 0.00 -0.60 0.00 0.00 56.93 55.90 2qrw s PHE 78 Cb 0.06 -1.49 0.08 0.00 0.51 0.00 0.00 43.02 42.18 2qrw s PHE 78 CO 0.22 0.26 0.96 1.03 0.70 0.00 0.00 175.22 178.38 2qrw s ARG 79 N -1.38 3.13 -0.57 0.44 0.52 -1.26 -4.90 118.95 114.93 2qrw s ARG 79 Ca 0.15 -0.93 -0.12 0.00 -0.52 0.00 0.00 55.73 54.30 2qrw s ARG 79 Cb -0.11 -4.28 0.14 0.00 0.52 0.00 0.00 34.95 31.23 2qrw s ARG 79 CO 0.05 -1.80 0.48 0.42 0.02 0.00 0.00 175.30 174.48 2qrw s ILE 80 N 3.88 4.82 0.35 1.52 1.01 -1.26 -4.90 121.20 126.63 2qrw s ILE 80 Ca 0.22 -1.85 0.03 0.00 0.00 0.00 0.00 60.65 59.05 2qrw s ILE 80 Cb -0.17 -4.10 0.06 0.00 0.01 0.00 0.00 42.46 38.26 2qrw s ILE 80 CO 0.09 -0.86 0.49 -1.54 0.00 0.00 0.00 174.94 173.11 2qrw n SER 81 N 4.81 1.02 -0.07 3.58 3.41 -1.26 -0.75 113.62 124.36 2qrw n SER 81 Ca -0.06 -1.77 0.12 0.00 -0.26 0.00 0.00 58.87 56.90 2qrw n SER 81 Cb 0.41 -0.28 0.51 0.00 -0.26 0.00 0.00 64.21 64.59 2qrw n SER 81 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 2qrw h LEU 82 N 0.00 0.34 -0.35 1.04 3.38 -1.90 -1.37 115.31 116.45 2qrw h LEU 82 Ca -0.16 0.01 -0.03 0.00 0.09 0.00 0.00 57.88 57.78 2qrw h LEU 82 Cb 0.69 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.36 2qrw h LEU 82 CO 0.21 0.20 0.09 0.40 0.09 0.00 0.00 178.44 179.44 2qrw h ILE 83 N 0.38 1.22 -0.47 1.22 2.04 -1.96 -0.65 117.51 119.28 2qrw h ILE 83 Ca 0.27 -0.73 -0.12 0.00 1.00 0.00 0.00 64.86 65.28 2qrw h ILE 83 Cb 0.56 1.03 -0.01 0.00 -0.74 0.00 0.00 36.82 37.65 2qrw h ILE 83 CO -0.07 0.25 -0.18 -0.33 0.00 0.00 0.00 178.15 177.81 2qrw h GLU 84 N 0.42 0.94 -0.49 2.37 3.07 -1.75 -2.24 114.58 116.89 2qrw h GLU 84 Ca 0.11 -0.38 0.04 0.00 -0.50 0.00 0.00 59.36 58.63 2qrw h GLU 84 Cb 0.29 -0.04 -0.04 0.00 -0.84 0.00 0.00 28.75 28.11 2qrw h GLU 84 CO -0.00 1.04 0.26 -0.09 -1.40 0.00 0.00 179.01 178.82 2qrw h ARG 85 N 0.82 0.49 -0.52 2.33 1.12 -1.06 -0.42 114.38 117.15 2qrw h ARG 85 Ca 0.12 -0.03 -0.08 0.00 -1.11 0.00 0.00 59.98 58.88 2qrw h ARG 85 Cb 0.74 -0.11 -0.02 0.00 -0.01 0.00 0.00 29.97 30.57 2qrw h ARG 85 CO 0.06 0.33 0.02 -0.44 -3.11 0.00 0.00 179.97 176.83 2qrw h ASP 86 N 0.51 0.88 -0.53 -3.80 3.32 -1.03 -0.44 116.42 115.34 2qrw h ASP 86 Ca 0.21 -0.29 -0.02 0.00 0.02 0.00 0.00 57.03 56.95 2qrw h ASP 86 Cb 0.10 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 39.39 2qrw h ASP 86 CO -0.14 0.96 0.26 0.00 -1.72 0.00 0.00 179.24 178.60 2qrw h ALA 87 N 0.95 0.68 -0.14 3.45 0.00 -1.21 -0.24 119.26 122.75 2qrw h ALA 87 Ca 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 54.91 54.98 2qrw h ALA 87 Cb 0.49 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 18.03 2qrw h ALA 87 CO 0.02 0.23 -0.10 0.35 0.00 0.00 0.00 179.25 179.76 2qrw h PHE 88 N 0.71 -0.24 -0.76 0.00 3.57 -0.81 -1.60 116.94 117.80 2qrw h PHE 88 Ca 0.18 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.65 2qrw h PHE 88 Cb 0.10 0.13 -0.03 0.00 2.79 0.00 0.00 35.95 38.94 2qrw h PHE 88 CO -0.01 -0.15 0.28 -0.07 -2.23 0.00 0.00 178.31 176.13 2qrw h LEU 89 N -0.10 1.06 -0.20 0.59 3.38 -0.85 -1.20 115.31 117.99 2qrw h LEU 89 Ca 0.09 -0.17 0.04 0.00 0.09 0.00 0.00 57.88 57.92 2qrw h LEU 89 Cb 0.23 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 2qrw h LEU 89 CO -0.21 0.96 -0.02 0.03 0.09 0.00 0.00 178.44 179.29 2qrw h ARG 90 N 1.11 0.04 -0.69 1.13 3.08 -0.83 0.19 114.38 118.42 2qrw h ARG 90 Ca 0.25 -0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.29 2qrw h ARG 90 Cb 0.24 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.25 2qrw h ARG 90 CO -0.02 0.02 0.38 0.00 -1.07 0.00 0.00 179.97 179.29 2qrw h MET 92 N 0.94 0.75 -0.77 0.00 2.86 -0.97 -0.46 114.93 117.28 2qrw h MET 92 Ca 0.24 -0.13 -0.04 0.00 -2.06 0.00 0.00 59.70 57.72 2qrw h MET 92 Cb 0.03 -0.13 -0.04 0.00 0.06 0.00 0.00 31.60 31.53 2qrw h MET 92 CO -0.04 0.65 0.34 0.45 1.06 0.00 0.00 176.91 179.37 2qrw h HIS 93 N 0.68 1.14 -0.21 -0.22 -0.00 -0.28 0.92 115.15 117.17 2qrw h HIS 93 Ca 0.17 -0.07 -0.01 0.00 -0.00 0.00 0.00 60.37 60.47 2qrw h HIS 93 Cb 0.17 -0.35 -0.01 0.00 -0.00 0.00 0.00 27.41 27.22 2qrw h HIS 93 CO 0.00 0.84 0.10 1.15 -0.00 0.00 0.00 177.93 180.02 2qrw h THR 94 N 1.11 1.15 -0.41 2.45 2.02 -0.88 -0.75 112.91 117.61 2qrw h THR 94 Ca 0.26 -0.44 0.02 0.00 0.77 0.00 0.00 66.41 67.02 2qrw h THR 94 Cb 0.16 1.04 -0.03 0.00 -1.74 0.00 0.00 68.15 67.59 2qrw h THR 94 CO -0.03 0.15 0.25 0.00 0.37 0.00 0.00 175.52 176.25 2qrw h ALA 95 N 0.95 0.51 -0.40 6.16 0.00 -0.65 -2.59 119.26 123.25 2qrw h ALA 95 Ca 0.07 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.87 2qrw h ALA 95 Cb 0.14 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2qrw h ALA 95 CO -0.01 -0.08 -0.16 0.28 0.00 0.00 0.00 179.25 179.28 2qrw h VAL 96 N 0.50 1.26 0.00 0.00 2.07 -0.71 -2.34 116.25 117.03 2qrw h VAL 96 Ca 0.16 -1.23 0.00 0.00 0.82 0.00 0.00 66.70 66.45 2qrw h VAL 96 Cb -0.01 1.13 0.00 0.00 -1.52 0.00 0.00 31.29 30.89 2qrw h VAL 96 CO -0.07 0.42 0.00 0.00 0.02 0.00 0.00 177.57 177.94 2qrw h ALA 97 N 1.15 1.00 0.00 1.67 0.00 -0.96 -1.51 119.26 120.61 2qrw h ALA 97 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.01 2qrw h ALA 97 Cb 0.65 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.44 2qrw h ALA 97 CO 0.05 0.00 0.00 -1.13 0.00 0.00 0.00 179.25 178.17 2qrw n SER 98 N -2.77 0.00 -4.75 0.00 3.41 -0.88 -4.76 113.62 103.86 2qrw n SER 98 Ca -0.01 0.36 -0.37 0.00 -0.26 0.00 0.00 58.87 58.60 2qrw n SER 98 Cb 0.17 -0.45 -0.07 0.00 -0.26 0.00 0.00 64.21 63.60 2qrw n SER 98 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2qrw s ILE 99 N -2.91 5.29 0.70 -1.33 -1.09 -0.57 -5.07 121.20 116.22 2qrw s ILE 99 Ca 0.16 0.56 -0.11 0.00 -2.23 0.00 0.00 60.65 59.03 2qrw s ILE 99 Cb 0.18 -3.63 0.01 0.00 -1.58 0.00 0.00 42.46 37.45 2qrw s ILE 99 CO 0.48 0.43 1.07 1.51 -1.23 0.00 0.00 174.94 177.20 2qrw s ASP 100 N 0.16 5.28 0.47 3.58 1.47 -1.26 -4.82 116.67 121.54 2qrw s ASP 100 Ca 0.17 1.68 0.27 0.00 1.18 0.00 0.00 52.55 55.86 2qrw s ASP 100 Cb -0.13 -2.51 0.89 0.00 -0.34 0.00 0.00 42.92 40.83 2qrw s ASP 100 CO 0.05 -1.51 1.81 0.77 0.68 0.00 0.00 175.17 176.96 2qrw h SER 101 N -0.63 0.00 -0.55 2.11 4.64 -1.98 -0.64 113.55 116.50 2qrw h SER 101 Ca -0.44 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 60.82 2qrw h SER 101 Cb 1.22 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.28 2qrw h SER 101 CO 0.56 0.10 0.12 -0.33 -0.87 0.00 0.00 176.83 176.41 2qrw h GLU 102 N 0.00 0.90 -0.01 4.77 5.08 -1.98 -2.93 114.58 120.40 2qrw h GLU 102 Ca -0.00 -0.23 -0.03 0.00 -1.00 0.00 0.00 59.36 58.11 2qrw h GLU 102 Cb 0.77 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.91 2qrw h GLU 102 CO 0.01 0.85 -0.10 1.15 -1.00 0.00 0.00 179.01 179.93 2qrw h THR 103 N 0.79 1.53 -3.52 1.13 2.02 -1.80 -3.41 112.91 109.65 2qrw h THR 103 Ca 0.17 -1.69 -0.65 0.00 0.77 0.00 0.00 66.41 65.02 2qrw h THR 103 Cb 0.37 2.61 -0.40 0.00 -1.74 0.00 0.00 68.15 68.98 2qrw h THR 103 CO 0.01 0.45 -0.69 -0.22 0.37 0.00 0.00 175.52 175.44 2qrw s LEU 104 N -8.76 4.37 0.90 2.58 2.96 -0.29 -4.54 118.68 115.90 2qrw s LEU 104 Ca -0.16 -2.46 -0.12 0.00 -0.22 0.00 0.00 54.13 51.16 2qrw s LEU 104 Cb 0.01 -1.56 0.13 0.00 0.50 0.00 0.00 46.19 45.27 2qrw s LEU 104 CO 0.71 -0.32 1.11 1.51 -1.32 0.00 0.00 176.35 178.04 2qrw s ASP 105 N 0.48 3.52 0.24 3.68 1.47 -1.11 -4.19 116.67 120.76 2qrw s ASP 105 Ca 0.13 1.16 -0.05 0.00 1.18 0.00 0.00 52.55 54.98 2qrw s ASP 105 Cb -0.22 -1.81 0.46 0.00 -0.34 0.00 0.00 42.92 41.01 2qrw s ASP 105 CO -0.06 -2.57 1.71 0.44 0.68 0.00 0.00 175.17 175.37 2qrw h ASP 106 N -1.51 0.16 -0.06 2.11 3.32 -1.99 0.04 116.42 118.51 2qrw h ASP 106 Ca -0.51 0.12 -0.00 0.00 0.02 0.00 0.00 57.03 56.67 2qrw h ASP 106 Cb 1.31 0.13 -0.00 0.00 0.22 0.00 0.00 39.33 40.99 2qrw h ASP 106 CO 0.59 0.04 0.03 -0.33 -1.72 0.00 0.00 179.24 177.85 2qrw h GLU 107 N 0.36 0.09 -0.14 3.56 5.08 -1.99 -1.58 114.58 119.95 2qrw h GLU 107 Ca 0.41 -0.01 -0.14 0.00 -1.00 0.00 0.00 59.36 58.62 2qrw h GLU 107 Cb 0.66 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.89 2qrw h GLU 107 CO -0.45 0.18 -0.52 0.45 -1.00 0.00 0.00 179.01 177.68 2qrw h HIS 108 N -0.03 0.49 -0.04 4.33 3.86 -1.81 -1.86 115.15 120.09 2qrw h HIS 108 Ca 0.02 -0.17 -0.00 0.00 -1.16 0.00 0.00 60.37 59.06 2qrw h HIS 108 Cb 0.13 -0.10 -0.00 0.00 1.06 0.00 0.00 27.41 28.50 2qrw h HIS 108 CO -0.03 0.83 0.02 -0.09 0.86 0.00 0.00 177.93 179.53 2qrw h ARG 109 N 0.31 0.06 -0.32 2.45 2.43 -0.93 -0.89 114.38 117.50 2qrw h ARG 109 Ca 0.01 -0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.19 2qrw h ARG 109 Cb 1.01 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.53 2qrw h ARG 109 CO 0.09 0.14 0.16 -0.09 -1.51 0.00 0.00 179.97 178.76 2qrw h ARG 110 N -0.03 0.32 -0.21 0.20 1.12 -1.23 -1.35 114.38 113.21 2qrw h ARG 110 Ca 0.02 -0.02 0.01 0.00 -1.11 0.00 0.00 59.98 58.87 2qrw h ARG 110 Cb 0.10 -0.07 -0.01 0.00 -0.01 0.00 0.00 29.97 29.97 2qrw h ARG 110 CO -0.00 0.21 0.12 1.49 -3.11 0.00 0.00 179.97 178.68 2qrw h GLU 111 N 0.33 0.24 -0.19 0.20 4.81 -1.13 0.11 114.58 118.96 2qrw h GLU 111 Ca 0.13 -0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.36 2qrw h GLU 111 Cb 0.05 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.36 2qrw h GLU 111 CO -0.09 0.16 0.08 1.25 -0.73 0.00 0.00 179.01 179.68 2qrw h LEU 112 N 0.25 0.11 -0.80 1.64 5.85 -1.09 -1.43 115.31 119.84 2qrw h LEU 112 Ca 0.08 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.78 2qrw h LEU 112 Cb -0.00 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 2qrw h LEU 112 CO -0.04 0.09 0.36 -0.07 -0.34 0.00 0.00 178.44 178.44 2qrw h LEU 113 N 0.18 1.06 -0.87 2.25 3.38 -0.98 -1.15 115.31 119.18 2qrw h LEU 113 Ca 0.08 -0.15 -0.05 0.00 0.09 0.00 0.00 57.88 57.85 2qrw h LEU 113 Cb 0.03 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.48 2qrw h LEU 113 CO -0.07 0.92 0.28 0.44 0.09 0.00 0.00 178.44 180.11 2qrw h ASP 114 N 1.14 1.03 0.12 -0.43 3.45 -0.66 -1.31 116.42 119.76 2qrw h ASP 114 Ca 0.27 -0.16 -0.01 0.00 0.43 0.00 0.00 57.03 57.56 2qrw h ASP 114 Cb 0.16 -0.27 0.00 0.00 -0.56 0.00 0.00 39.33 38.66 2qrw h ASP 114 CO -0.03 0.92 -0.06 0.22 -1.57 0.00 0.00 179.24 178.72 2qrw h TYR 115 N 1.09 -0.15 -0.70 4.55 5.03 -0.88 -2.38 116.97 123.51 2qrw h TYR 115 Ca 0.25 -0.00 -0.01 0.00 2.58 0.00 0.00 58.73 61.54 2qrw h TYR 115 Cb 0.22 0.05 -0.03 0.00 1.55 0.00 0.00 36.73 38.52 2qrw h TYR 115 CO 0.02 0.04 0.40 -0.07 -1.32 0.00 0.00 178.16 177.23 2qrw h LEU 116 N -0.33 0.86 0.05 2.82 3.38 -1.10 0.18 115.31 121.18 2qrw h LEU 116 Ca -0.02 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 57.89 2qrw h LEU 116 Cb 0.27 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.80 2qrw h LEU 116 CO 0.03 0.68 -0.03 -0.08 0.09 0.00 0.00 178.44 179.14 2qrw h GLU 117 N 0.98 -0.07 -0.27 1.13 4.57 -1.21 -1.01 114.58 118.70 2qrw h GLU 117 Ca 0.25 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.43 2qrw h GLU 117 Cb 0.01 0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.60 2qrw h GLU 117 CO -0.04 0.01 0.13 1.98 -1.18 0.00 0.00 179.01 179.91 2qrw h MET 118 N -0.13 0.38 -0.62 1.92 4.05 -1.06 -2.14 114.93 117.32 2qrw h MET 118 Ca -0.01 -0.06 -0.00 0.00 -0.28 0.00 0.00 59.70 59.35 2qrw h MET 118 Cb 0.11 -0.07 -0.03 0.00 -0.80 0.00 0.00 31.60 30.81 2qrw h MET 118 CO 0.01 0.38 0.37 0.00 0.23 0.00 0.00 176.91 177.90 2qrw h ALA 119 N 0.99 0.80 -0.33 0.39 0.00 -0.93 -1.86 119.26 118.31 2qrw h ALA 119 Ca 0.09 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.86 2qrw h ALA 119 Cb 0.12 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 2qrw h ALA 119 CO -0.01 0.28 -0.05 0.00 0.00 0.00 0.00 179.25 179.47 2qrw h ALA 120 N 1.19 0.45 -0.93 0.00 0.00 -1.10 -2.35 119.26 116.52 2qrw h ALA 120 Ca 0.22 -0.27 0.11 0.00 0.00 0.00 0.00 54.91 54.97 2qrw h ALA 120 Cb -0.02 -0.12 -0.08 0.00 0.00 0.00 0.00 17.79 17.57 2qrw h ALA 120 CO -0.04 0.26 0.57 0.45 0.00 0.00 0.00 179.25 180.49 2qrw h HIS 121 N 0.41 1.03 0.00 0.00 3.86 -1.34 -2.36 115.15 116.76 2qrw h HIS 121 Ca 0.09 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.33 2qrw h HIS 121 Cb 0.52 -0.32 0.00 0.00 1.06 0.00 0.00 27.41 28.67 2qrw h HIS 121 CO 0.04 0.42 0.00 0.77 0.86 0.00 0.00 177.93 180.03 2qrw h SER 122 N 0.93 0.00 0.03 2.45 0.02 -0.87 -2.96 113.55 113.14 2qrw h SER 122 Ca 0.45 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.40 2qrw h SER 122 Cb 0.41 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.95 2qrw h SER 122 CO -0.25 0.00 -0.19 0.18 -1.14 0.00 0.00 176.83 175.43 2qrw n LEU 123 N -2.46 2.05 -4.70 5.07 4.77 -0.89 -4.91 117.00 115.92 2qrw n LEU 123 Ca 0.03 -0.69 -0.42 0.00 -0.03 0.00 0.00 56.01 54.90 2qrw n LEU 123 Cb 0.32 -0.02 -0.03 0.00 -2.33 0.00 0.00 43.42 41.36 2qrw n LEU 123 CO 0.25 0.36 1.41 -0.69 -1.33 0.00 0.00 177.39 177.39 2qrw s VAL 124 N -2.24 2.34 -0.01 4.08 1.01 -1.12 -4.85 120.40 119.62 2qrw s VAL 124 Ca 0.26 0.07 0.01 0.00 0.00 0.00 0.00 61.98 62.32 2qrw s VAL 124 Cb 0.19 -3.05 0.02 0.00 0.00 0.00 0.00 36.38 33.54 2qrw s VAL 124 CO 0.43 0.00 0.71 -0.46 0.00 0.00 0.00 175.10 175.78 2qrw n ASN 125 N 4.86 0.45 -3.72 3.32 0.23 0.07 -5.03 115.26 115.43 2qrw n ASN 125 Ca 0.17 -1.46 -0.13 0.00 -0.53 0.00 0.00 54.58 52.62 2qrw n ASN 125 Cb 0.37 -0.06 -0.10 0.00 -2.08 0.00 0.00 39.78 37.91 2qrw n ASN 125 CO 0.00 0.00 0.00 -0.55 -0.93 0.00 0.00 177.26 175.78 2qrw s SER 126 N -0.50 -0.43 0.27 0.53 0.15 -1.01 -4.79 113.70 107.92 2qrw s SER 126 Ca 0.02 0.79 0.25 0.00 0.70 0.00 0.00 55.95 57.71 2qrw s SER 126 Cb 0.01 0.82 0.87 0.00 -1.71 0.00 0.00 66.02 66.01 2qrw s SER 126 CO 0.00 -0.19 1.75 1.55 1.20 0.00 0.00 173.24 177.56 2qrw h PRO 127 N 5.26 0.00 0.00 5.44 0.13 -1.98 -3.35 132.00 137.50 2qrw h PRO 127 Ca -0.27 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.86 2qrw h PRO 127 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 2qrw h PRO 127 CO 0.25 0.00 0.00 1.97 -0.23 0.00 0.00 178.00 179.99