#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1vwt s LEU 2 N 0.00 4.26 0.61 7.52 1.43 -1.26 -5.05 118.68 126.20 1vwt s LEU 2 Ca 0.00 1.36 -0.06 0.00 -1.03 0.00 0.00 54.13 54.40 1vwt s LEU 2 Cb 0.00 -3.35 0.02 0.00 0.03 0.00 0.00 46.19 42.89 1vwt s LEU 2 CO 0.00 -0.32 0.93 -0.94 0.23 0.00 0.00 176.35 176.25 1vwt s SER 3 N 1.04 5.46 0.27 2.29 1.04 -1.26 -4.89 113.70 117.65 1vwt s SER 3 Ca 0.43 0.70 -0.02 0.00 0.48 0.00 0.00 55.95 57.54 1vwt s SER 3 Cb -0.18 -1.63 0.41 0.00 0.10 0.00 0.00 66.02 64.73 1vwt s SER 3 CO 0.18 -1.16 1.89 -0.65 0.98 0.00 0.00 173.24 174.47 1vwt h PRO 4 N -0.27 1.14 -0.86 4.02 0.11 -2.00 -0.43 132.00 133.72 1vwt h PRO 4 Ca -0.45 -0.07 -0.02 0.00 0.11 0.00 0.00 66.00 65.57 1vwt h PRO 4 Cb 1.27 -0.26 -0.04 0.00 0.11 0.00 0.00 31.00 32.08 1vwt h PRO 4 CO 0.61 0.76 0.46 0.00 -0.21 0.00 0.00 178.00 179.61 1vwt h ALA 5 N 1.46 1.10 -0.32 -0.75 0.00 -1.99 -1.69 119.26 117.07 1vwt h ALA 5 Ca 0.43 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 55.22 1vwt h ALA 5 Cb 0.16 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 1vwt h ALA 5 CO -0.17 0.63 0.16 -0.44 0.00 0.00 0.00 179.25 179.43 1vwt h ASP 6 N 1.21 0.25 -0.13 0.00 3.32 -1.48 -1.23 116.42 118.35 1vwt h ASP 6 Ca 0.30 0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.33 1vwt h ASP 6 Cb 0.05 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.55 1vwt h ASP 6 CO -0.05 0.18 -0.00 0.11 -1.72 0.00 0.00 179.24 177.77 1vwt h LYS 7 N 0.34 0.33 -0.28 3.56 1.57 -0.78 -1.00 116.57 120.31 1vwt h LYS 7 Ca 0.13 -0.05 -0.13 0.00 -1.87 0.00 0.00 60.65 58.73 1vwt h LYS 7 Cb 0.04 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.29 1vwt h LYS 7 CO -0.08 0.36 -0.32 1.15 -0.57 0.00 0.00 179.45 179.99 1vwt h THR 8 N 0.33 1.30 -0.65 -0.16 2.02 -0.71 -1.94 112.91 113.09 1vwt h THR 8 Ca 0.08 -1.49 -0.08 0.00 0.77 0.00 0.00 66.41 65.68 1vwt h THR 8 Cb 0.23 1.61 -0.03 0.00 -1.74 0.00 0.00 68.15 68.23 1vwt h THR 8 CO 0.01 0.48 0.08 0.78 0.37 0.00 0.00 175.52 177.23 1vwt h ASN 9 N 0.45 1.06 -0.20 4.18 2.35 -0.75 -1.79 115.58 120.89 1vwt h ASN 9 Ca 0.04 -0.27 -0.05 0.00 -0.55 0.00 0.00 56.30 55.47 1vwt h ASN 9 Cb 0.89 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.97 1vwt h ASN 9 CO 0.08 1.07 -0.07 0.58 -1.65 0.00 0.00 177.43 177.43 1vwt h VAL 10 N 1.02 1.30 -0.59 2.81 2.07 -1.17 -0.29 116.25 121.40 1vwt h VAL 10 Ca 0.20 -1.10 -0.04 0.00 0.82 0.00 0.00 66.70 66.57 1vwt h VAL 10 Cb 0.48 1.60 -0.03 0.00 -1.52 0.00 0.00 31.29 31.82 1vwt h VAL 10 CO 0.02 0.33 0.19 0.11 0.02 0.00 0.00 177.57 178.24 1vwt h LYS 11 N 0.12 0.88 -0.09 1.57 1.57 -1.30 0.23 116.57 119.55 1vwt h LYS 11 Ca 0.05 -0.16 -0.03 0.00 -1.87 0.00 0.00 60.65 58.63 1vwt h LYS 11 Cb 0.54 -0.14 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 1vwt h LYS 11 CO 0.03 0.76 -0.08 0.00 -0.57 0.00 0.00 179.45 179.59 1vwt h ALA 12 N 1.34 0.13 -0.46 3.86 0.00 -1.26 -1.54 119.26 121.33 1vwt h ALA 12 Ca 0.20 -0.28 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1vwt h ALA 12 Cb 0.24 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 1vwt h ALA 12 CO -0.01 -0.06 0.20 0.00 0.00 0.00 0.00 179.25 179.38 1vwt h ALA 13 N 0.58 0.60 -0.45 0.00 0.00 -0.76 -2.75 119.26 116.48 1vwt h ALA 13 Ca 0.02 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.70 1vwt h ALA 13 Cb 0.58 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 1vwt h ALA 13 CO 0.02 0.18 -0.09 2.35 0.00 0.00 0.00 179.25 181.71 1vwt h TRP 14 N 0.60 0.87 -0.41 0.00 2.91 -0.58 -2.80 115.95 116.53 1vwt h TRP 14 Ca 0.16 -0.15 0.06 0.00 1.13 0.00 0.00 58.89 60.09 1vwt h TRP 14 Cb 0.16 -0.22 -0.06 0.00 -0.51 0.00 0.00 29.16 28.53 1vwt h TRP 14 CO -0.00 0.85 0.09 0.78 -1.03 0.00 0.00 178.44 179.12 1vwt h GLY 15 N 0.97 0.49 1.41 2.65 0.00 -1.06 0.34 103.07 107.87 1vwt h GLY 15 Ca 0.12 -0.03 0.06 0.00 0.00 0.00 0.00 47.33 47.49 1vwt h GLY 15 CO 0.04 -0.03 0.26 1.70 0.00 0.00 0.00 176.54 178.50 1vwt h LYS 16 N 0.22 0.26 -0.43 4.80 1.63 -1.24 0.15 116.57 121.96 1vwt h LYS 16 Ca 0.20 -0.02 0.02 0.00 -0.85 0.00 0.00 60.65 60.00 1vwt h LYS 16 Cb 0.24 -0.06 -0.03 0.00 -0.60 0.00 0.00 32.23 31.78 1vwt h LYS 16 CO -0.26 0.17 0.25 0.28 -3.45 0.00 0.00 179.45 176.45 1vwt h VAL 17 N 0.27 1.05 0.00 2.00 2.07 -0.76 -3.45 116.25 117.43 1vwt h VAL 17 Ca 0.17 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.51 1vwt h VAL 17 Cb 0.33 0.49 0.00 0.00 -1.52 0.00 0.00 31.29 30.59 1vwt h VAL 17 CO -0.03 0.09 0.00 0.61 0.02 0.00 0.00 177.57 178.26 1vwt n GLY 18 N -1.22 3.57 0.10 2.17 0.00 0.51 -1.64 105.19 108.69 1vwt n GLY 18 Ca 0.02 0.22 0.12 0.00 0.00 0.00 0.00 46.02 46.38 1vwt n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1vwt n ALA 19 N 11.91 2.63 1.22 4.61 0.00 -1.26 -3.40 120.51 136.21 1vwt n ALA 19 Ca 0.00 -0.22 0.13 0.00 0.00 0.00 0.00 53.44 53.35 1vwt n ALA 19 Cb 0.00 -1.34 0.28 0.00 0.00 0.00 0.00 19.45 18.39 1vwt n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1vwt n HIS 20 N -0.66 0.00 -0.27 0.00 -0.00 -0.65 -4.53 115.22 109.12 1vwt n HIS 20 Ca 0.18 0.00 -0.02 0.00 -0.00 0.00 0.00 57.72 57.88 1vwt n HIS 20 Cb 0.14 -0.01 0.04 0.00 -0.00 0.00 0.00 29.99 30.15 1vwt n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1vwt h ALA 21 N 4.38 0.15 -0.63 -1.41 0.00 -1.70 0.33 119.26 120.38 1vwt h ALA 21 Ca 0.00 0.23 -0.05 0.00 0.00 0.00 0.00 54.91 55.09 1vwt h ALA 21 Cb 0.73 0.80 -0.03 0.00 0.00 0.00 0.00 17.79 19.29 1vwt h ALA 21 CO 0.00 -0.60 0.22 0.78 0.00 0.00 0.00 179.25 179.65 1vwt h GLY 22 N -0.08 1.04 1.30 0.00 0.00 -1.83 0.13 103.07 103.63 1vwt h GLY 22 Ca 0.30 -0.60 -0.08 0.00 0.00 0.00 0.00 47.33 46.95 1vwt h GLY 22 CO -0.79 0.56 -0.04 -2.09 0.00 0.00 0.00 176.54 174.18 1vwt h GLU 23 N 0.90 0.84 -0.07 4.80 4.81 -1.50 -1.42 114.58 122.94 1vwt h GLU 23 Ca 0.21 -0.25 -0.15 0.00 -0.13 0.00 0.00 59.36 59.03 1vwt h GLU 23 Cb 0.26 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.55 1vwt h GLU 23 CO -0.01 0.86 -0.64 1.88 -0.73 0.00 0.00 179.01 180.38 1vwt h TYR 24 N 0.77 0.33 -0.61 0.92 0.05 -0.07 -2.28 116.97 116.08 1vwt h TYR 24 Ca 0.14 -0.13 -0.08 0.00 0.05 0.00 0.00 58.73 58.71 1vwt h TYR 24 Cb 0.52 -0.06 -0.02 0.00 1.01 0.00 0.00 36.73 38.18 1vwt h TYR 24 CO 0.03 0.82 0.06 0.78 -1.05 0.00 0.00 178.16 178.80 1vwt h GLY 25 N 1.49 1.09 1.06 3.88 0.00 -0.30 -0.84 103.07 109.46 1vwt h GLY 25 Ca -0.01 -0.73 -0.10 0.00 0.00 0.00 0.00 47.33 46.49 1vwt h GLY 25 CO 0.10 0.68 -0.03 0.00 0.00 0.00 0.00 176.54 177.29 1vwt h ALA 26 N 1.12 0.76 -0.57 3.60 0.00 -1.11 -2.41 119.26 120.64 1vwt h ALA 26 Ca 0.18 -0.31 -0.07 0.00 0.00 0.00 0.00 54.91 54.71 1vwt h ALA 26 Cb 0.46 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1vwt h ALA 26 CO 0.02 0.61 0.10 1.49 0.00 0.00 0.00 179.25 181.47 1vwt h GLU 27 N 0.89 0.94 -0.94 0.00 4.81 -1.13 -1.81 114.58 117.33 1vwt h GLU 27 Ca 0.15 -0.25 0.00 0.00 -0.13 0.00 0.00 59.36 59.14 1vwt h GLU 27 Cb 0.58 -0.11 -0.05 0.00 0.63 0.00 0.00 28.75 29.80 1vwt h GLU 27 CO 0.03 0.89 0.59 0.00 -0.73 0.00 0.00 179.01 179.80 1vwt h ALA 28 N 1.01 1.27 -0.27 2.92 0.00 -1.01 -0.36 119.26 122.81 1vwt h ALA 28 Ca 0.17 -0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 1vwt h ALA 28 Cb 0.40 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1vwt h ALA 28 CO 0.01 0.65 -0.03 -0.07 0.00 0.00 0.00 179.25 179.80 1vwt h LEU 29 N 1.29 0.51 -1.16 0.00 3.38 -1.20 -1.84 115.31 116.28 1vwt h LEU 29 Ca 0.34 -0.34 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1vwt h LEU 29 Cb -0.09 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.49 1vwt h LEU 29 CO -0.07 0.73 0.31 -0.08 0.09 0.00 0.00 178.44 179.42 1vwt h GLU 30 N 0.28 0.89 -0.72 1.13 4.81 -0.95 -0.98 114.58 119.03 1vwt h GLU 30 Ca 0.07 -0.11 -0.07 0.00 -0.13 0.00 0.00 59.36 59.12 1vwt h GLU 30 Cb 0.49 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.67 1vwt h GLU 30 CO 0.02 0.69 0.18 0.00 -0.73 0.00 0.00 179.01 179.17 1vwt h ARG 31 N 0.89 1.15 -0.23 1.92 3.08 -0.89 -2.53 114.38 117.77 1vwt h ARG 31 Ca 0.22 -0.27 -0.04 0.00 0.07 0.00 0.00 59.98 59.96 1vwt h ARG 31 Cb 0.09 -0.15 -0.01 0.00 0.08 0.00 0.00 29.97 29.98 1vwt h ARG 31 CO -0.03 1.01 -0.00 1.98 -1.07 0.00 0.00 179.97 181.85 1vwt h MET 32 N 1.09 0.40 -0.34 0.04 4.05 -0.60 -0.85 114.93 118.72 1vwt h MET 32 Ca 0.23 -0.13 -0.02 0.00 -0.28 0.00 0.00 59.70 59.50 1vwt h MET 32 Cb 0.37 -0.04 -0.02 0.00 -0.80 0.00 0.00 31.60 31.12 1vwt h MET 32 CO 0.00 0.59 0.12 0.74 0.23 0.00 0.00 176.91 178.58 1vwt h PHE 33 N 0.17 0.47 0.14 1.39 0.04 -1.14 0.13 116.94 118.14 1vwt h PHE 33 Ca 0.06 -0.02 -0.20 0.00 2.80 0.00 0.00 57.97 60.62 1vwt h PHE 33 Cb 0.41 -0.15 0.02 0.00 2.20 0.00 0.00 35.95 38.42 1vwt h PHE 33 CO 0.04 0.39 -0.92 -0.07 -0.60 0.00 0.00 178.31 177.14 1vwt h LEU 34 N 0.47 0.46 -0.11 1.54 4.07 -1.39 -3.28 115.31 117.08 1vwt h LEU 34 Ca 0.12 -0.93 -0.24 0.00 0.08 0.00 0.00 57.88 56.90 1vwt h LEU 34 Cb 0.13 -0.15 0.01 0.00 1.08 0.00 0.00 40.66 41.73 1vwt h LEU 34 CO -0.01 1.44 -0.99 0.28 -1.08 0.00 0.00 178.44 178.08 1vwt h SER 35 N -0.36 0.67 -2.69 -0.43 0.02 -1.05 -3.39 113.55 106.33 1vwt h SER 35 Ca -0.17 -0.54 -0.60 0.00 -0.84 0.00 0.00 61.79 59.64 1vwt h SER 35 Cb 1.67 -0.20 -0.40 0.00 0.14 0.00 0.00 62.40 63.60 1vwt h SER 35 CO 0.14 1.34 -0.75 0.49 -1.14 0.00 0.00 176.83 176.91 1vwt n PHE 36 N -3.78 1.61 -0.26 3.45 3.72 0.45 -4.99 117.46 117.66 1vwt n PHE 36 Ca -0.08 -3.90 0.27 0.00 -0.05 0.00 0.00 57.45 53.68 1vwt n PHE 36 Cb 0.86 -0.29 0.64 0.00 -0.94 0.00 0.00 39.48 39.75 1vwt n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1vwt h PRO 37 N 5.29 0.16 0.00 -1.08 0.11 -1.72 -1.47 132.00 133.29 1vwt h PRO 37 Ca 0.19 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 66.29 1vwt h PRO 37 Cb 0.81 -0.04 -0.00 0.00 0.11 0.00 0.00 31.00 31.88 1vwt h PRO 37 CO 0.59 0.11 -0.01 1.79 -0.21 0.00 0.00 178.00 180.27 1vwt h THR 38 N 0.17 0.07 0.00 -1.15 1.35 -1.91 -0.66 112.91 110.78 1vwt h THR 38 Ca 0.51 -0.12 0.00 0.00 -0.55 0.00 0.00 66.41 66.25 1vwt h THR 38 Cb 1.70 1.11 0.00 0.00 -1.73 0.00 0.00 68.15 69.22 1vwt h THR 38 CO -0.11 0.01 0.00 0.71 -0.25 0.00 0.00 175.52 175.88 1vwt h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.59 -2.68 112.91 116.81 1vwt h THR 39 Ca -0.00 -0.32 -0.00 0.00 -0.55 0.00 0.00 66.41 65.53 1vwt h THR 39 Cb 0.10 1.13 -0.00 0.00 -1.73 0.00 0.00 68.15 67.66 1vwt h THR 39 CO 0.00 0.00 -0.02 0.11 -0.25 0.00 0.00 175.52 175.36 1vwt h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.31 -2.86 116.57 118.70 1vwt h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1vwt h LYS 40 Cb 0.44 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.75 1vwt h LYS 40 CO 0.00 0.02 0.00 1.79 -0.57 0.00 0.00 179.45 180.69 1vwt h THR 41 N 0.00 0.00 -0.00 -0.16 1.35 -1.65 -0.29 112.91 112.15 1vwt h THR 41 Ca -0.00 -0.03 0.00 0.00 -0.55 0.00 0.00 66.41 65.83 1vwt h THR 41 Cb 0.46 0.70 0.00 0.00 -1.73 0.00 0.00 68.15 67.58 1vwt h THR 41 CO 0.00 0.00 -0.54 -1.22 -0.25 0.00 0.00 175.52 173.52 1vwt n TYR 42 N -2.54 0.00 -2.68 4.73 4.01 -1.08 -4.37 117.16 115.23 1vwt n TYR 42 Ca -0.02 0.00 -0.21 0.00 -0.16 0.00 0.00 57.90 57.51 1vwt n TYR 42 Cb 0.06 -0.15 -0.00 0.00 -0.31 0.00 0.00 39.34 38.95 1vwt n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1vwt n PHE 43 N -1.15 2.63 0.41 -0.72 3.01 -0.12 -4.84 117.46 116.68 1vwt n PHE 43 Ca 0.07 -3.27 0.13 0.00 1.01 0.00 0.00 57.45 55.39 1vwt n PHE 43 Cb 0.35 -0.27 0.46 0.00 -0.01 0.00 0.00 39.48 40.02 1vwt n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1vwt h PRO 44 N 2.80 0.00 -0.45 -1.08 0.13 -1.76 -2.91 132.00 128.74 1vwt h PRO 44 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 1vwt h PRO 44 Cb 0.91 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.04 1vwt h PRO 44 CO 0.72 0.00 0.00 -2.39 -0.23 0.00 0.00 178.00 176.10 1vwt n HIS 45 N -2.54 0.59 -4.10 1.56 1.44 -1.26 -4.93 115.22 105.98 1vwt n HIS 45 Ca 0.03 -0.29 -0.27 0.00 -2.01 0.00 0.00 57.72 55.17 1vwt n HIS 45 Cb 0.34 0.00 -0.06 0.00 0.12 0.00 0.00 29.99 30.39 1vwt n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1vwt s PHE 46 N -1.41 3.09 -0.47 -1.40 0.40 -1.10 -5.06 117.98 112.03 1vwt s PHE 46 Ca 0.35 -0.02 -0.21 0.00 -0.60 0.00 0.00 56.93 56.45 1vwt s PHE 46 Cb 0.19 -1.51 0.03 0.00 0.51 0.00 0.00 43.02 42.24 1vwt s PHE 46 CO 0.25 0.52 0.69 0.34 0.70 0.00 0.00 175.22 177.72 1vwt s ASP 47 N -2.86 6.31 -0.26 1.36 2.15 -1.26 -4.89 116.67 117.23 1vwt s ASP 47 Ca 0.29 -0.43 0.06 0.00 0.43 0.00 0.00 52.55 52.90 1vwt s ASP 47 Cb -0.10 -2.33 0.52 0.00 -0.30 0.00 0.00 42.92 40.70 1vwt s ASP 47 CO 0.22 -0.87 1.54 0.18 -0.17 0.00 0.00 175.17 176.07 1vwt n LEU 48 N 6.43 5.11 -4.78 -1.34 4.77 -1.26 -4.49 117.00 121.45 1vwt n LEU 48 Ca -0.02 -2.67 -0.35 0.00 -0.03 0.00 0.00 56.01 52.95 1vwt n LEU 48 Cb 0.47 -0.70 0.00 0.00 -2.33 0.00 0.00 43.42 40.87 1vwt n LEU 48 CO 0.55 0.73 0.77 -0.44 -1.33 0.00 0.00 177.39 177.68 1vwt s SER 49 N -0.59 5.73 0.13 -1.43 0.01 -1.26 -4.93 113.70 111.36 1vwt s SER 49 Ca 0.39 2.13 -0.31 0.00 1.31 0.00 0.00 55.95 59.47 1vwt s SER 49 Cb 0.32 -2.57 -0.11 0.00 0.21 0.00 0.00 66.02 63.87 1vwt s SER 49 CO 0.09 -1.21 1.83 1.57 0.41 0.00 0.00 173.24 175.93 1vwt n HIS 50 N -1.38 2.62 -0.86 2.43 -0.00 -1.26 -1.65 115.22 115.12 1vwt n HIS 50 Ca 0.11 -0.12 0.00 0.00 0.46 0.00 0.00 57.72 58.17 1vwt n HIS 50 Cb 0.51 -2.72 0.00 0.00 -0.12 0.00 0.00 29.99 27.66 1vwt n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1vwt n GLY 51 N 4.20 0.81 3.60 1.57 0.00 -1.26 -5.01 105.19 109.10 1vwt n GLY 51 Ca 0.18 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.81 1vwt n GLY 51 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1vwt n SER 52 N 0.00 0.82 0.08 1.61 3.41 -0.66 -4.81 113.62 114.06 1vwt n SER 52 Ca 0.00 0.90 -0.01 0.00 -0.26 0.00 0.00 58.87 59.50 1vwt n SER 52 Cb 0.00 -1.35 0.28 0.00 -0.26 0.00 0.00 64.21 62.87 1vwt n SER 52 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1vwt h ALA 53 N 0.93 1.25 -0.30 7.33 0.00 -1.91 -1.87 119.26 124.70 1vwt h ALA 53 Ca -0.47 -0.32 -0.01 0.00 0.00 0.00 0.00 54.91 54.12 1vwt h ALA 53 Cb 1.35 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.03 1vwt h ALA 53 CO 0.53 0.50 0.15 1.96 0.00 0.00 0.00 179.25 182.38 1vwt h GLN 54 N 0.28 0.44 -0.32 0.00 4.20 -1.89 0.17 115.11 117.98 1vwt h GLN 54 Ca 0.04 -0.06 -0.11 0.00 0.06 0.00 0.00 58.65 58.58 1vwt h GLN 54 Cb 0.61 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 28.30 1vwt h GLN 54 CO 0.04 0.41 -0.25 0.28 -0.67 0.00 0.00 178.83 178.65 1vwt h VAL 55 N 0.36 1.29 -0.46 -0.54 2.07 -1.75 -0.84 116.25 116.38 1vwt h VAL 55 Ca 0.10 -1.40 -0.01 0.00 0.82 0.00 0.00 66.70 66.22 1vwt h VAL 55 Cb 0.12 1.49 -0.02 0.00 -1.52 0.00 0.00 31.29 31.35 1vwt h VAL 55 CO -0.01 0.45 0.24 0.11 0.02 0.00 0.00 177.57 178.38 1vwt h LYS 56 N 0.50 0.65 -0.58 1.57 1.57 -1.21 0.20 116.57 119.27 1vwt h LYS 56 Ca 0.06 -0.08 -0.03 0.00 -1.87 0.00 0.00 60.65 58.73 1vwt h LYS 56 Cb 0.81 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.97 1vwt h LYS 56 CO 0.06 0.52 0.25 0.78 -0.57 0.00 0.00 179.45 180.49 1vwt h GLY 57 N 0.60 0.91 1.16 3.86 0.00 -0.61 -1.94 103.07 107.05 1vwt h GLY 57 Ca 0.16 -0.48 -0.10 0.00 0.00 0.00 0.00 47.33 46.91 1vwt h GLY 57 CO -0.02 0.46 -0.05 0.84 0.00 0.00 0.00 176.54 177.77 1vwt h HIS 58 N 0.79 1.10 -0.96 5.60 -0.00 -0.80 -2.38 115.15 118.50 1vwt h HIS 58 Ca 0.19 -0.20 0.04 0.00 -0.00 0.00 0.00 60.37 60.41 1vwt h HIS 58 Cb 0.18 -0.28 -0.06 0.00 -0.00 0.00 0.00 27.41 27.25 1vwt h HIS 58 CO 0.01 1.00 0.63 0.78 -0.00 0.00 0.00 177.93 180.34 1vwt h GLY 59 N 0.98 1.40 1.36 5.26 0.00 -0.32 -0.02 103.07 111.73 1vwt h GLY 59 Ca 0.16 -0.47 -0.09 0.00 0.00 0.00 0.00 47.33 46.92 1vwt h GLY 59 CO 0.04 0.39 -0.12 1.70 0.00 0.00 0.00 176.54 178.54 1vwt h LYS 60 N 1.18 0.76 -0.34 4.80 3.64 -1.07 -1.26 116.57 124.27 1vwt h LYS 60 Ca 0.39 -0.25 -0.08 0.00 -1.27 0.00 0.00 60.65 59.43 1vwt h LYS 60 Cb 0.06 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 31.80 1vwt h LYS 60 CO -0.13 0.85 -0.11 0.87 -2.27 0.00 0.00 179.45 178.66 1vwt h LYS 61 N 0.69 0.68 -0.42 1.90 6.56 -0.78 -1.22 116.57 123.98 1vwt h LYS 61 Ca 0.12 -0.27 -0.01 0.00 -1.06 0.00 0.00 60.65 59.42 1vwt h LYS 61 Cb 0.59 -0.03 -0.02 0.00 -0.57 0.00 0.00 32.23 32.20 1vwt h LYS 61 CO 0.04 0.86 0.23 0.28 -2.06 0.00 0.00 179.45 178.80 1vwt h VAL 62 N 0.47 1.15 -0.65 0.50 2.07 -0.85 -2.38 116.25 116.56 1vwt h VAL 62 Ca 0.08 -0.39 -0.07 0.00 0.82 0.00 0.00 66.70 67.14 1vwt h VAL 62 Cb 0.63 0.65 -0.03 0.00 -1.52 0.00 0.00 31.29 31.02 1vwt h VAL 62 CO 0.04 0.16 0.13 0.00 0.02 0.00 0.00 177.57 177.91 1vwt h ALA 63 N 1.09 0.99 -0.81 1.67 0.00 -1.15 -2.05 119.26 119.00 1vwt h ALA 63 Ca 0.15 -0.25 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 1vwt h ALA 63 Cb 0.05 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 17.55 1vwt h ALA 63 CO -0.02 0.64 0.38 -0.44 0.00 0.00 0.00 179.25 179.81 1vwt h ASP 64 N 0.99 1.06 -0.60 0.00 5.19 -1.04 0.23 116.42 122.25 1vwt h ASP 64 Ca 0.20 -0.13 -0.09 0.00 -0.62 0.00 0.00 57.03 56.39 1vwt h ASP 64 Cb 0.40 -0.27 -0.02 0.00 0.18 0.00 0.00 39.33 39.61 1vwt h ASP 64 CO 0.01 0.90 0.02 0.00 -3.12 0.00 0.00 179.24 177.04 1vwt h ALA 65 N 1.26 0.80 -0.56 3.45 0.00 -1.12 -0.25 119.26 122.85 1vwt h ALA 65 Ca 0.28 -0.30 -0.10 0.00 0.00 0.00 0.00 54.91 54.78 1vwt h ALA 65 Cb 0.12 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1vwt h ALA 65 CO -0.03 0.63 -0.06 -0.07 0.00 0.00 0.00 179.25 179.71 1vwt h LEU 66 N 0.94 1.00 -0.77 0.00 3.38 -0.95 -0.70 115.31 118.21 1vwt h LEU 66 Ca 0.17 -0.30 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 1vwt h LEU 66 Cb 0.53 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.98 1vwt h LEU 66 CO 0.03 1.08 0.45 0.74 0.09 0.00 0.00 178.44 180.83 1vwt h THR 67 N 0.91 1.22 -0.70 0.22 2.02 -0.68 0.13 112.91 116.03 1vwt h THR 67 Ca 0.15 -0.52 -0.01 0.00 0.77 0.00 0.00 66.41 66.80 1vwt h THR 67 Cb 0.61 0.17 -0.03 0.00 -1.74 0.00 0.00 68.15 67.15 1vwt h THR 67 CO 0.04 0.24 0.39 -1.13 0.37 0.00 0.00 175.52 175.43 1vwt h ASN 68 N 1.06 0.87 -0.47 4.18 -1.24 -0.60 -1.40 115.58 117.98 1vwt h ASN 68 Ca 0.27 -0.09 -0.06 0.00 0.71 0.00 0.00 56.30 57.14 1vwt h ASN 68 Cb -0.01 -0.22 -0.02 0.00 0.73 0.00 0.00 38.32 38.80 1vwt h ASN 68 CO -0.05 0.71 0.06 0.00 -1.29 0.00 0.00 177.43 176.86 1vwt h ALA 69 N 1.20 0.63 -0.65 1.57 0.00 -0.36 -1.75 119.26 119.91 1vwt h ALA 69 Ca 0.25 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 1vwt h ALA 69 Cb 0.02 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 1vwt h ALA 69 CO -0.04 0.36 0.27 0.28 0.00 0.00 0.00 179.25 180.12 1vwt h VAL 70 N 0.65 1.22 0.00 0.00 2.07 -0.76 0.30 116.25 119.73 1vwt h VAL 70 Ca 0.14 -0.69 -0.07 0.00 0.82 0.00 0.00 66.70 66.91 1vwt h VAL 70 Cb 0.41 0.44 -0.01 0.00 -1.52 0.00 0.00 31.29 30.61 1vwt h VAL 70 CO 0.01 0.28 -0.33 0.00 0.02 0.00 0.00 177.57 177.55 1vwt h ALA 71 N 1.37 1.44 -0.73 1.67 0.00 -0.92 -3.08 119.26 119.01 1vwt h ALA 71 Ca 0.22 -0.30 -0.50 0.00 0.00 0.00 0.00 54.91 54.33 1vwt h ALA 71 Cb 0.16 -0.05 -0.42 0.00 0.00 0.00 0.00 17.79 17.48 1vwt h ALA 71 CO -0.02 0.41 -0.87 0.72 0.00 0.00 0.00 179.25 179.49 1vwt n HIS 72 N -4.13 2.52 0.19 0.00 8.25 -0.69 -4.84 115.22 116.52 1vwt n HIS 72 Ca -0.02 -2.25 0.18 0.00 -0.26 0.00 0.00 57.72 55.37 1vwt n HIS 72 Cb 0.37 -0.31 0.78 0.00 1.12 0.00 0.00 29.99 31.95 1vwt n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1vwt h VAL 73 N 2.76 0.25 -0.00 1.59 3.04 -0.35 0.23 116.25 123.78 1vwt h VAL 73 Ca 0.28 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.97 1vwt h VAL 73 Cb 1.47 0.67 0.00 0.00 -2.01 0.00 0.00 31.29 31.42 1vwt h VAL 73 CO 0.67 0.00 -0.24 0.47 -1.01 0.00 0.00 177.57 177.46 1vwt n ASP 74 N -3.43 0.35 -2.76 3.17 8.00 -1.26 -4.19 116.55 116.42 1vwt n ASP 74 Ca 0.04 -0.09 -0.10 0.00 0.71 0.00 0.00 54.79 55.34 1vwt n ASP 74 Cb 0.51 -0.07 0.05 0.00 -0.02 0.00 0.00 41.12 41.58 1vwt n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1vwt n ASP 75 N -1.35 0.21 -0.37 -2.24 2.03 0.78 -4.97 116.55 110.63 1vwt n ASP 75 Ca 0.08 -2.77 -0.02 0.00 0.52 0.00 0.00 54.79 52.60 1vwt n ASP 75 Cb 0.33 0.04 0.11 0.00 -0.72 0.00 0.00 41.12 40.87 1vwt n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1vwt h MET 76 N 2.74 1.32 -0.33 -0.67 2.86 -1.60 -1.72 114.93 117.54 1vwt h MET 76 Ca -0.12 -0.09 0.06 0.00 -2.06 0.00 0.00 59.70 57.50 1vwt h MET 76 Cb 1.17 -0.29 -0.06 0.00 0.06 0.00 0.00 31.60 32.48 1vwt h MET 76 CO 0.33 0.88 -0.07 -1.35 1.06 0.00 0.00 176.91 177.76 1vwt h PRO 77 N 1.35 0.02 -0.29 -0.22 0.11 -1.93 -0.02 132.00 131.02 1vwt h PRO 77 Ca 0.36 -0.00 -0.17 0.00 0.11 0.00 0.00 66.00 66.30 1vwt h PRO 77 Cb -0.14 -0.00 -0.00 0.00 0.11 0.00 0.00 31.00 30.96 1vwt h PRO 77 CO -0.08 0.01 -0.50 -0.91 -0.21 0.00 0.00 178.00 176.32 1vwt h ASN 78 N 0.02 0.88 -0.21 -2.05 -0.26 -1.93 -2.58 115.58 109.44 1vwt h ASN 78 Ca 0.16 -0.45 -0.05 0.00 -0.56 0.00 0.00 56.30 55.40 1vwt h ASN 78 Cb 0.24 -0.25 -0.02 0.00 -1.06 0.00 0.00 38.32 37.23 1vwt h ASN 78 CO -0.32 1.22 -0.02 0.00 -1.06 0.00 0.00 177.43 177.24 1vwt h ALA 79 N 0.80 1.36 -0.41 -0.83 0.00 -0.87 -2.98 119.26 116.33 1vwt h ALA 79 Ca 0.03 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1vwt h ALA 79 Cb 1.08 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.73 1vwt h ALA 79 CO 0.11 0.44 0.00 1.28 0.00 0.00 0.00 179.25 181.08 1vwt n LEU 80 N -4.27 4.37 -0.15 0.00 4.77 -0.06 -4.74 117.00 116.92 1vwt n LEU 80 Ca 0.01 -2.79 -0.05 0.00 -0.03 0.00 0.00 56.01 53.16 1vwt n LEU 80 Cb 0.26 -0.55 0.02 0.00 -2.33 0.00 0.00 43.42 40.81 1vwt n LEU 80 CO 0.39 0.69 0.69 -1.28 -1.33 0.00 0.00 177.39 176.55 1vwt h SER 81 N 2.73 -0.85 -0.57 -1.43 0.87 -1.30 0.12 113.55 113.11 1vwt h SER 81 Ca 0.00 0.19 0.01 0.00 -1.23 0.00 0.00 61.79 60.75 1vwt h SER 81 Cb 1.49 0.45 -0.03 0.00 -0.44 0.00 0.00 62.40 63.87 1vwt h SER 81 CO 0.26 -0.27 0.38 0.00 -0.53 0.00 0.00 176.83 176.68 1vwt h ALA 82 N 1.12 0.72 -0.06 6.23 0.00 -1.85 -1.85 119.26 123.57 1vwt h ALA 82 Ca 0.22 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 1vwt h ALA 82 Cb 0.49 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1vwt h ALA 82 CO -0.57 0.16 -0.35 1.25 0.00 0.00 0.00 179.25 179.74 1vwt h LEU 83 N 0.78 0.12 -0.33 0.00 5.85 -1.76 -1.61 115.31 118.35 1vwt h LEU 83 Ca 0.21 -0.04 -0.06 0.00 0.84 0.00 0.00 57.88 58.82 1vwt h LEU 83 Cb -0.09 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 40.90 1vwt h LEU 83 CO -0.05 0.47 -0.04 -1.28 -0.34 0.00 0.00 178.44 177.20 1vwt h SER 84 N 0.11 0.62 -0.50 1.25 0.87 -0.48 -1.72 113.55 113.69 1vwt h SER 84 Ca 0.01 -0.34 -0.07 0.00 -1.23 0.00 0.00 61.79 60.16 1vwt h SER 84 Cb 0.68 -0.17 -0.02 0.00 -0.44 0.00 0.00 62.40 62.45 1vwt h SER 84 CO 0.05 0.81 0.05 0.44 -0.53 0.00 0.00 176.83 177.65 1vwt h ASP 85 N 0.41 0.82 -0.60 6.23 3.32 -1.08 -1.80 116.42 123.72 1vwt h ASP 85 Ca 0.09 -0.28 -0.00 0.00 0.02 0.00 0.00 57.03 56.86 1vwt h ASP 85 Cb 0.52 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 39.82 1vwt h ASP 85 CO 0.03 0.90 0.37 0.25 -1.72 0.00 0.00 179.24 179.06 1vwt h LEU 86 N 0.72 0.72 -0.32 1.55 5.85 -1.21 0.72 115.31 123.33 1vwt h LEU 86 Ca 0.15 -0.05 -0.20 0.00 0.84 0.00 0.00 57.88 58.62 1vwt h LEU 86 Cb 0.45 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.29 1vwt h LEU 86 CO 0.02 0.56 -0.82 0.45 -0.34 0.00 0.00 178.44 178.30 1vwt h HIS 87 N 0.81 0.47 -0.01 1.25 3.86 -1.26 -1.04 115.15 119.23 1vwt h HIS 87 Ca 0.22 -0.23 -0.10 0.00 -1.16 0.00 0.00 60.37 59.09 1vwt h HIS 87 Cb -0.03 -0.06 0.01 0.00 1.06 0.00 0.00 27.41 28.38 1vwt h HIS 87 CO -0.02 1.02 -0.38 0.00 0.86 0.00 0.00 177.93 179.41 1vwt h ALA 88 N 0.91 0.06 0.00 2.45 0.00 -1.13 0.21 119.26 121.76 1vwt h ALA 88 Ca -0.05 -0.50 -0.29 0.00 0.00 0.00 0.00 54.91 54.07 1vwt h ALA 88 Cb 1.42 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 19.18 1vwt h ALA 88 CO 0.14 0.19 -1.85 0.72 0.00 0.00 0.00 179.25 178.44 1vwt n HIS 89 N -4.40 0.73 -0.04 0.00 8.25 0.23 -4.38 115.22 115.61 1vwt n HIS 89 Ca -0.10 0.26 -0.05 0.00 -0.26 0.00 0.00 57.72 57.57 1vwt n HIS 89 Cb 0.56 -1.12 -0.02 0.00 1.12 0.00 0.00 29.99 30.54 1vwt n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1vwt n LYS 90 N -2.94 0.31 -0.11 -0.41 4.01 -0.84 -4.79 118.16 113.40 1vwt n LYS 90 Ca -0.20 0.12 -0.12 0.00 -0.51 0.00 0.00 58.31 57.61 1vwt n LYS 90 Cb 1.05 -1.03 -0.03 0.00 -0.51 0.00 0.00 35.03 34.51 1vwt n LYS 90 CO 0.00 0.00 0.00 -0.07 -1.11 0.00 0.00 177.40 176.22 1vwt h LEU 91 N -0.59 0.66 -2.39 -0.35 3.38 -1.34 -3.48 115.31 111.20 1vwt h LEU 91 Ca 0.00 -0.38 -0.43 0.00 0.09 0.00 0.00 57.88 57.16 1vwt h LEU 91 Cb 0.59 -0.18 0.06 0.00 0.09 0.00 0.00 40.66 41.22 1vwt h LEU 91 CO 0.00 0.89 -0.89 0.54 0.09 0.00 0.00 178.44 179.08 1vwt n ARG 92 N -4.41 -3.00 -2.69 1.13 1.74 0.74 -4.94 116.66 105.22 1vwt n ARG 92 Ca -0.03 0.54 -0.42 0.00 -0.77 0.00 0.00 57.85 57.17 1vwt n ARG 92 Cb 0.35 -4.71 -0.03 0.00 -1.02 0.00 0.00 32.46 27.05 1vwt n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1vwt s VAL 93 N -3.63 4.80 0.22 1.55 1.01 -1.25 -4.99 120.40 118.11 1vwt s VAL 93 Ca 0.21 2.02 -0.32 0.00 0.00 0.00 0.00 61.98 63.90 1vwt s VAL 93 Cb -0.07 -4.30 -0.12 0.00 0.00 0.00 0.00 36.38 31.90 1vwt s VAL 93 CO 0.84 0.17 1.72 -0.62 0.00 0.00 0.00 175.10 177.20 1vwt s ASP 94 N 0.95 6.37 0.54 3.32 -1.08 -1.26 -4.84 116.67 120.67 1vwt s ASP 94 Ca 0.52 2.89 0.40 0.00 -0.52 0.00 0.00 52.55 55.84 1vwt s ASP 94 Cb -0.22 -2.60 1.59 0.00 -1.46 0.00 0.00 42.92 40.23 1vwt s ASP 94 CO 0.28 -0.97 1.75 -0.65 0.52 0.00 0.00 175.17 176.10 1vwt h PRO 95 N 6.60 0.01 -0.77 4.34 0.11 -1.99 -1.99 132.00 138.30 1vwt h PRO 95 Ca -0.43 -0.00 0.13 0.00 0.11 0.00 0.00 66.00 65.80 1vwt h PRO 95 Cb 1.20 -0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.26 1vwt h PRO 95 CO 0.94 0.00 0.51 2.35 -0.21 0.00 0.00 178.00 181.60 1vwt h TRP 96 N 0.01 0.61 0.00 0.65 2.91 -2.04 -2.30 115.95 115.80 1vwt h TRP 96 Ca 0.66 0.02 -0.03 0.00 1.13 0.00 0.00 58.89 60.67 1vwt h TRP 96 Cb 2.63 -0.20 -0.00 0.00 -0.51 0.00 0.00 29.16 31.08 1vwt h TRP 96 CO -0.00 0.25 -0.13 -0.91 -1.03 0.00 0.00 178.44 176.62 1vwt h ASN 97 N 0.54 0.00 -0.10 2.65 4.21 -1.73 -2.89 115.58 118.26 1vwt h ASN 97 Ca 0.37 0.00 -0.07 0.00 1.21 0.00 0.00 56.30 57.81 1vwt h ASN 97 Cb 0.69 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.88 1vwt h ASN 97 CO -0.14 0.13 -0.14 -0.26 -1.29 0.00 0.00 177.43 175.74 1vwt h PHE 98 N 0.00 0.49 -0.36 1.19 -1.00 -1.60 -1.88 116.94 113.77 1vwt h PHE 98 Ca -0.00 -0.07 -0.09 0.00 2.81 0.00 0.00 57.97 60.61 1vwt h PHE 98 Cb 0.44 -0.13 -0.02 0.00 3.61 0.00 0.00 35.95 39.85 1vwt h PHE 98 CO 0.00 0.58 -0.16 0.87 -1.61 0.00 0.00 178.31 177.98 1vwt h LYS 99 N 0.42 0.67 -0.38 1.51 1.57 -1.66 -0.59 116.57 118.11 1vwt h LYS 99 Ca 0.08 -0.23 -0.15 0.00 -1.87 0.00 0.00 60.65 58.47 1vwt h LYS 99 Cb 0.49 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.75 1vwt h LYS 99 CO 0.03 0.80 -0.36 -0.07 -0.57 0.00 0.00 179.45 179.28 1vwt h LEU 100 N 0.60 0.98 -0.39 2.94 3.38 -1.48 -1.74 115.31 119.61 1vwt h LEU 100 Ca 0.10 -0.46 -0.17 0.00 0.09 0.00 0.00 57.88 57.44 1vwt h LEU 100 Cb 0.62 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 41.09 1vwt h LEU 100 CO 0.04 1.24 -0.47 0.25 0.09 0.00 0.00 178.44 179.60 1vwt h LEU 101 N 0.74 0.93 -0.61 1.67 5.85 -1.22 -2.41 115.31 120.27 1vwt h LEU 101 Ca 0.06 -0.46 0.03 0.00 0.84 0.00 0.00 57.88 58.35 1vwt h LEU 101 Cb 0.95 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 41.68 1vwt h LEU 101 CO 0.09 1.25 0.37 0.28 -0.34 0.00 0.00 178.44 180.09 1vwt h SER 102 N 0.68 0.60 -0.43 1.25 0.02 -1.04 0.17 113.55 114.80 1vwt h SER 102 Ca 0.04 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.99 1vwt h SER 102 Cb 1.06 -0.12 -0.02 0.00 0.14 0.00 0.00 62.40 63.45 1vwt h SER 102 CO 0.11 0.42 0.26 -0.74 -1.14 0.00 0.00 176.83 175.73 1vwt h HIS 103 N 0.73 0.57 0.00 3.45 -0.00 -1.24 -1.32 115.15 117.35 1vwt h HIS 103 Ca 0.25 -0.00 -0.07 0.00 -0.00 0.00 0.00 60.37 60.54 1vwt h HIS 103 Cb 0.03 -0.19 -0.01 0.00 -0.00 0.00 0.00 27.41 27.24 1vwt h HIS 103 CO -0.06 0.41 -0.34 0.00 -0.00 0.00 0.00 177.93 177.95 1vwt h LEU 105 N 0.00 0.68 -0.41 0.00 5.85 -0.61 -2.05 115.31 118.76 1vwt h LEU 105 Ca -0.00 -0.37 -0.05 0.00 0.84 0.00 0.00 57.88 58.30 1vwt h LEU 105 Cb 0.65 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.46 1vwt h LEU 105 CO 0.04 1.10 0.07 0.25 -0.34 0.00 0.00 178.44 179.56 1vwt h LEU 106 N 0.47 0.65 -0.76 2.25 5.85 -0.66 -1.43 115.31 121.67 1vwt h LEU 106 Ca 0.01 -0.26 -0.07 0.00 0.84 0.00 0.00 57.88 58.40 1vwt h LEU 106 Cb 1.12 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.95 1vwt h LEU 106 CO 0.11 0.74 0.12 0.58 -0.34 0.00 0.00 178.44 179.65 1vwt h VAL 107 N 0.54 1.26 -0.15 1.05 2.07 -1.22 -0.72 116.25 119.08 1vwt h VAL 107 Ca 0.13 -0.99 -0.02 0.00 0.82 0.00 0.00 66.70 66.64 1vwt h VAL 107 Cb 0.36 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.75 1vwt h VAL 107 CO 0.01 0.37 0.04 0.74 0.02 0.00 0.00 177.57 178.75 1vwt h THR 108 N 1.00 1.20 -0.64 2.57 2.02 -1.22 -1.39 112.91 116.46 1vwt h THR 108 Ca 0.20 -0.64 -0.01 0.00 0.77 0.00 0.00 66.41 66.73 1vwt h THR 108 Cb 0.40 1.34 -0.03 0.00 -1.74 0.00 0.00 68.15 68.12 1vwt h THR 108 CO 0.01 0.19 0.38 -0.07 0.37 0.00 0.00 175.52 176.40 1vwt h LEU 109 N 0.05 0.79 -0.67 2.58 4.07 -1.14 -2.38 115.31 118.60 1vwt h LEU 109 Ca 0.05 -0.07 0.02 0.00 0.08 0.00 0.00 57.88 57.95 1vwt h LEU 109 Cb 0.27 -0.20 -0.04 0.00 1.08 0.00 0.00 40.66 41.77 1vwt h LEU 109 CO 0.00 0.63 0.43 0.00 -1.08 0.00 0.00 178.44 178.42 1vwt h ALA 110 N 1.19 0.87 0.00 1.53 0.00 -1.00 0.23 119.26 122.08 1vwt h ALA 110 Ca 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1vwt h ALA 110 Cb 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.56 1vwt h ALA 110 CO -0.04 0.22 0.00 0.00 0.00 0.00 0.00 179.25 179.43 1vwt h ALA 111 N 1.27 1.00 0.00 0.00 0.00 -0.90 -3.26 119.26 117.37 1vwt h ALA 111 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1vwt h ALA 111 Cb -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1vwt h ALA 111 CO -0.09 0.00 -0.75 0.72 0.00 0.00 0.00 179.25 179.13 1vwt n HIS 112 N -2.47 0.00 -3.18 0.00 -0.00 -0.81 -4.78 115.22 103.98 1vwt n HIS 112 Ca 0.02 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.47 1vwt n HIS 112 Cb 0.28 -0.07 -0.06 0.00 -0.00 0.00 0.00 29.99 30.14 1vwt n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1vwt n LEU 113 N -1.41 3.93 -0.10 2.41 4.77 0.75 -4.94 117.00 122.40 1vwt n LEU 113 Ca 0.00 -5.53 -0.06 0.00 -0.03 0.00 0.00 56.01 50.40 1vwt n LEU 113 Cb 0.15 -0.54 0.01 0.00 -2.33 0.00 0.00 43.42 40.71 1vwt n LEU 113 CO 0.16 2.21 0.77 1.55 -1.33 0.00 0.00 177.39 180.74 1vwt h PRO 114 N 3.58 -0.05 -0.11 3.23 0.13 -1.83 -1.13 132.00 135.81 1vwt h PRO 114 Ca 0.16 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 65.17 1vwt h PRO 114 Cb 0.60 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.73 1vwt h PRO 114 CO 0.81 -0.03 -0.49 0.00 -0.23 0.00 0.00 178.00 178.06 1vwt h ALA 115 N 1.28 0.96 0.00 -0.56 0.00 -1.95 -3.32 119.26 115.67 1vwt h ALA 115 Ca 0.18 -0.47 -0.10 0.00 0.00 0.00 0.00 54.91 54.52 1vwt h ALA 115 Cb 0.32 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1vwt h ALA 115 CO -0.40 0.65 -1.17 0.93 0.00 0.00 0.00 179.25 179.26 1vwt h GLU 116 N 0.23 0.00 -3.63 0.00 3.07 -1.90 -3.42 114.58 108.93 1vwt h GLU 116 Ca 0.01 0.00 -0.64 0.00 -0.50 0.00 0.00 59.36 58.23 1vwt h GLU 116 Cb 0.95 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.87 1vwt h GLU 116 CO 0.08 0.20 3.21 0.34 -1.40 0.00 0.00 179.01 181.44 1vwt n PHE 117 N -2.85 2.61 -2.07 4.33 7.35 -0.45 -4.76 117.46 121.61 1vwt n PHE 117 Ca -0.05 -2.72 -0.29 0.00 -0.76 0.00 0.00 57.45 53.63 1vwt n PHE 117 Cb 0.73 -2.30 0.05 0.00 0.35 0.00 0.00 39.48 38.31 1vwt n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1vwt s THR 118 N 3.11 3.33 0.31 -2.13 -4.23 -1.26 -4.79 115.64 109.97 1vwt s THR 118 Ca 0.55 0.24 0.02 0.00 -1.18 0.00 0.00 61.69 61.32 1vwt s THR 118 Cb 0.15 -3.40 0.29 0.00 1.34 0.00 0.00 72.50 70.88 1vwt s THR 118 CO -0.04 -0.48 1.90 -0.65 -0.54 0.00 0.00 174.62 174.80 1vwt h PRO 119 N -0.53 0.95 -0.55 3.99 0.11 -1.99 0.15 132.00 134.13 1vwt h PRO 119 Ca -0.45 -0.06 -0.09 0.00 0.11 0.00 0.00 66.00 65.51 1vwt h PRO 119 Cb 1.26 -0.21 -0.02 0.00 0.11 0.00 0.00 31.00 32.14 1vwt h PRO 119 CO 0.63 0.63 -0.01 0.00 -0.21 0.00 0.00 178.00 179.04 1vwt h ALA 120 N 1.53 0.75 -0.32 -0.75 0.00 -1.96 -1.12 119.26 117.39 1vwt h ALA 120 Ca 0.41 -0.30 -0.16 0.00 0.00 0.00 0.00 54.91 54.85 1vwt h ALA 120 Cb 0.30 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1vwt h ALA 120 CO -0.17 0.58 -0.45 0.28 0.00 0.00 0.00 179.25 179.49 1vwt h VAL 121 N 0.86 1.28 -0.54 0.00 2.07 -1.70 -1.76 116.25 116.46 1vwt h VAL 121 Ca 0.16 -1.63 0.06 0.00 0.82 0.00 0.00 66.70 66.10 1vwt h VAL 121 Cb 0.55 1.51 -0.05 0.00 -1.52 0.00 0.00 31.29 31.78 1vwt h VAL 121 CO 0.03 0.53 0.25 -0.74 0.02 0.00 0.00 177.57 177.67 1vwt h HIS 122 N 0.66 0.46 -0.37 1.57 6.17 -0.55 0.18 115.15 123.28 1vwt h HIS 122 Ca 0.04 0.02 -0.03 0.00 0.71 0.00 0.00 60.37 61.12 1vwt h HIS 122 Cb 1.03 -0.13 -0.02 0.00 2.52 0.00 0.00 27.41 30.82 1vwt h HIS 122 CO 0.06 0.20 0.12 0.00 0.71 0.00 0.00 177.93 179.02 1vwt h ALA 123 N 1.31 0.48 -0.61 5.26 0.00 -0.97 -1.92 119.26 122.81 1vwt h ALA 123 Ca 0.25 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.93 1vwt h ALA 123 Cb 0.20 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1vwt h ALA 123 CO -0.20 0.11 0.07 0.77 0.00 0.00 0.00 179.25 180.01 1vwt h SER 124 N 0.44 0.97 -0.52 0.00 0.02 -0.76 -1.92 113.55 111.78 1vwt h SER 124 Ca 0.12 -0.23 -0.11 0.00 -0.84 0.00 0.00 61.79 60.72 1vwt h SER 124 Cb 0.23 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.50 1vwt h SER 124 CO -0.01 0.98 -0.10 -0.07 -1.14 0.00 0.00 176.83 176.50 1vwt h LEU 125 N 0.95 1.01 -0.45 5.07 3.38 -0.56 -0.13 115.31 124.57 1vwt h LEU 125 Ca 0.19 -0.33 -0.03 0.00 0.09 0.00 0.00 57.88 57.80 1vwt h LEU 125 Cb 0.45 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 1vwt h LEU 125 CO 0.02 1.11 0.16 -0.78 0.09 0.00 0.00 178.44 179.03 1vwt h ASP 126 N 0.90 0.65 -0.66 -0.43 3.58 -1.18 -0.59 116.42 118.69 1vwt h ASP 126 Ca 0.14 -0.19 -0.05 0.00 0.42 0.00 0.00 57.03 57.35 1vwt h ASP 126 Cb 0.66 -0.17 -0.03 0.00 1.72 0.00 0.00 39.33 41.51 1vwt h ASP 126 CO 0.05 0.67 0.21 0.11 -2.88 0.00 0.00 179.24 177.40 1vwt h LYS 127 N 0.59 1.01 -0.07 0.28 1.57 -1.18 -1.88 116.57 116.90 1vwt h LYS 127 Ca 0.15 -0.21 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1vwt h LYS 127 Cb 0.24 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.40 1vwt h LYS 127 CO -0.01 0.88 0.04 0.35 -0.57 0.00 0.00 179.45 180.15 1vwt h PHE 128 N 0.95 0.09 -0.20 -1.35 3.57 -0.64 -0.89 116.94 118.45 1vwt h PHE 128 Ca 0.21 0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.67 1vwt h PHE 128 Cb 0.28 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 1vwt h PHE 128 CO 0.02 0.07 -0.05 -0.07 -2.23 0.00 0.00 178.31 176.05 1vwt h LEU 129 N 0.08 0.29 -0.56 0.59 3.38 -1.00 -0.97 115.31 117.12 1vwt h LEU 129 Ca 0.02 -0.05 -0.13 0.00 0.09 0.00 0.00 57.88 57.81 1vwt h LEU 129 Cb 0.01 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 1vwt h LEU 129 CO -0.01 0.38 -0.29 0.00 0.09 0.00 0.00 178.44 178.62 1vwt h ALA 130 N 1.66 0.75 -0.56 1.53 0.00 -0.92 -1.22 119.26 120.49 1vwt h ALA 130 Ca 0.07 -0.41 -0.09 0.00 0.00 0.00 0.00 54.91 54.48 1vwt h ALA 130 Cb 0.29 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1vwt h ALA 130 CO 0.01 0.66 0.00 0.77 0.00 0.00 0.00 179.25 180.69 1vwt h SER 131 N 0.72 0.96 -0.31 0.00 0.02 -0.40 -0.12 113.55 114.41 1vwt h SER 131 Ca 0.08 -0.31 -0.02 0.00 -0.84 0.00 0.00 61.79 60.71 1vwt h SER 131 Cb 0.84 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 63.11 1vwt h SER 131 CO 0.07 1.03 0.12 0.58 -1.14 0.00 0.00 176.83 177.49 1vwt h VAL 132 N 0.87 1.19 -0.66 2.27 2.07 -1.09 -0.89 116.25 120.00 1vwt h VAL 132 Ca 0.16 -0.59 0.02 0.00 0.82 0.00 0.00 66.70 67.11 1vwt h VAL 132 Cb 0.54 0.99 -0.04 0.00 -1.52 0.00 0.00 31.29 31.26 1vwt h VAL 132 CO 0.03 0.20 0.42 0.28 0.02 0.00 0.00 177.57 178.52 1vwt h SER 133 N 0.36 0.70 -0.60 0.57 0.02 -1.01 -0.30 113.55 113.29 1vwt h SER 133 Ca 0.10 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.05 1vwt h SER 133 Cb 0.21 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 62.56 1vwt h SER 133 CO -0.01 0.50 0.39 0.74 -1.14 0.00 0.00 176.83 177.31 1vwt h THR 134 N 0.84 1.16 -0.60 -2.27 2.02 -0.71 -1.75 112.91 111.60 1vwt h THR 134 Ca 0.26 -0.31 -0.08 0.00 0.77 0.00 0.00 66.41 67.05 1vwt h THR 134 Cb -0.02 0.29 -0.02 0.00 -1.74 0.00 0.00 68.15 66.66 1vwt h THR 134 CO -0.09 0.16 0.07 0.58 0.37 0.00 0.00 175.52 176.61 1vwt h VAL 135 N 0.82 1.26 0.00 3.16 2.07 -0.66 -2.07 116.25 120.83 1vwt h VAL 135 Ca 0.22 -1.04 0.00 0.00 0.82 0.00 0.00 66.70 66.70 1vwt h VAL 135 Cb -0.07 0.76 0.00 0.00 -1.52 0.00 0.00 31.29 30.46 1vwt h VAL 135 CO -0.05 0.38 0.00 -0.07 0.02 0.00 0.00 177.57 177.85 1vwt h LEU 136 N 0.91 0.00 -2.90 2.57 3.38 -0.65 -2.92 115.31 115.71 1vwt h LEU 136 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1vwt h LEU 136 Cb 0.46 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.21 1vwt h LEU 136 CO 0.02 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.90 1vwt n THR 137 N -3.02 1.00 0.25 0.22 -2.24 -0.69 -4.51 114.28 105.28 1vwt n THR 137 Ca 0.00 -1.00 0.12 0.00 -2.27 0.00 0.00 64.05 60.90 1vwt n THR 137 Cb 0.26 0.50 0.61 0.00 -2.10 0.00 0.00 70.33 69.60 1vwt n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1vwt h SER 138 N 1.67 0.00 -0.56 3.42 4.64 -1.17 -3.07 113.55 118.49 1vwt h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1vwt h SER 138 Cb 0.69 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.78 1vwt h SER 138 CO 0.00 0.17 0.00 0.29 -0.87 0.00 0.00 176.83 176.42 1vwt n LYS 139 N -3.48 3.51 0.25 4.77 5.02 -1.26 -4.61 118.16 122.37 1vwt n LYS 139 Ca -0.01 -2.77 0.08 0.00 -2.02 0.00 0.00 58.31 53.60 1vwt n LYS 139 Cb 0.33 -1.80 0.64 0.00 -0.02 0.00 0.00 35.03 34.19 1vwt n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1vwt h TYR 140 N 3.51 0.00 0.00 2.13 -1.99 -1.86 -3.46 116.97 115.30 1vwt h TYR 140 Ca 0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 1vwt h TYR 140 Cb 1.35 0.00 0.00 0.00 2.00 0.00 0.00 36.73 40.08 1vwt h TYR 140 CO 0.66 0.00 0.00 2.89 -0.00 0.00 0.00 178.16 181.71