#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 5hoh h ASP 3 N 6.30 0.62 -3.48 0.00 3.32 -1.50 -3.44 116.42 118.25 5hoh h ASP 3 Ca 0.18 -0.25 -0.37 0.00 0.02 0.00 0.00 57.03 56.60 5hoh h ASP 3 Cb 0.82 -0.17 -0.34 0.00 0.22 0.00 0.00 39.33 39.86 5hoh h ASP 3 CO 1.01 0.91 -0.76 -0.31 -1.72 0.00 0.00 179.24 178.37 5hoh s TYR 4 N -4.37 0.52 -0.24 4.55 2.02 -0.39 -4.96 117.35 114.48 5hoh s TYR 4 Ca -0.08 -0.10 -0.01 0.00 -0.37 0.00 0.00 57.07 56.51 5hoh s TYR 4 Cb 0.13 -0.52 0.03 0.00 -0.40 0.00 0.00 41.96 41.19 5hoh s TYR 4 CO 0.82 -0.15 -0.08 0.99 -1.57 0.00 0.00 175.55 175.56 5hoh s THR 5 N 0.94 2.77 -0.52 -0.71 2.01 0.10 -0.49 115.64 119.74 5hoh s THR 5 Ca -0.11 -1.05 -0.06 0.00 0.31 0.00 0.00 61.69 60.78 5hoh s THR 5 Cb -0.14 -2.40 0.14 0.00 0.01 0.00 0.00 72.50 70.11 5hoh s THR 5 CO -0.01 0.22 0.37 0.00 -0.69 0.00 0.00 174.62 174.50 5hoh n GLY 7 N 4.37 1.41 0.10 0.00 0.00 -1.26 -1.35 105.19 108.45 5hoh n GLY 7 Ca -0.00 0.14 0.06 0.00 0.00 0.00 0.00 46.02 46.22 5hoh n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 5hoh n SER 8 N 10.63 0.89 -4.71 1.61 3.41 -1.26 -4.97 113.62 119.21 5hoh n SER 8 Ca 0.00 -0.94 -0.42 0.00 -0.26 0.00 0.00 58.87 57.25 5hoh n SER 8 Cb 0.00 0.84 -0.03 0.00 -0.26 0.00 0.00 64.21 64.76 5hoh n SER 8 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 5hoh s ALA 9 N -2.08 3.30 -0.30 7.33 0.00 -0.46 -5.03 121.76 124.51 5hoh s ALA 9 Ca 0.07 0.72 -0.07 0.00 0.00 0.00 0.00 51.96 52.69 5hoh s ALA 9 Cb 0.10 -3.39 0.01 0.00 0.00 0.00 0.00 23.12 19.84 5hoh s ALA 9 CO 0.48 -0.33 0.09 0.00 0.00 0.00 0.00 175.76 176.00 5hoh s TYR 11 N 1.49 2.75 0.37 0.00 2.02 0.36 -5.00 117.35 119.33 5hoh s TYR 11 Ca 0.02 -0.12 0.05 0.00 -0.37 0.00 0.00 57.07 56.65 5hoh s TYR 11 Cb -0.18 -1.64 -0.01 0.00 -0.40 0.00 0.00 41.96 39.74 5hoh s TYR 11 CO 0.03 0.23 0.52 -1.54 -1.57 0.00 0.00 175.55 173.22 5hoh s SER 12 N -0.81 5.92 0.42 2.29 1.04 -1.26 -1.20 113.70 120.11 5hoh s SER 12 Ca 0.12 -0.08 0.10 0.00 0.48 0.00 0.00 55.95 56.57 5hoh s SER 12 Cb -0.11 -1.28 0.94 0.00 0.10 0.00 0.00 66.02 65.67 5hoh s SER 12 CO 0.01 -0.51 2.04 0.28 0.98 0.00 0.00 173.24 176.04 5hoh h SER 13 N 0.76 0.41 -0.62 7.02 0.02 -1.95 -1.37 113.55 117.82 5hoh h SER 13 Ca -0.46 -0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 60.40 5hoh h SER 13 Cb 1.26 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 63.68 5hoh h SER 13 CO 0.54 0.28 0.06 0.28 -1.14 0.00 0.00 176.83 176.85 5hoh h SER 14 N 0.48 1.02 -0.16 3.07 0.02 -1.98 0.46 113.55 116.46 5hoh h SER 14 Ca 0.19 -0.28 -0.00 0.00 -0.84 0.00 0.00 61.79 60.85 5hoh h SER 14 Cb 0.14 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.40 5hoh h SER 14 CO -0.05 1.05 0.09 0.44 -1.14 0.00 0.00 176.83 177.22 5hoh h ASP 15 N 0.96 0.20 -0.45 3.07 3.32 -1.66 -1.19 116.42 120.69 5hoh h ASP 15 Ca 0.18 -0.08 -0.01 0.00 0.02 0.00 0.00 57.03 57.15 5hoh h ASP 15 Cb 0.49 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.96 5hoh h ASP 15 CO 0.02 0.22 0.24 0.58 -1.72 0.00 0.00 179.24 178.58 5hoh h VAL 16 N 0.17 1.16 -0.82 -1.35 2.07 -1.21 -1.88 116.25 114.39 5hoh h VAL 16 Ca 0.06 -0.42 -0.01 0.00 0.82 0.00 0.00 66.70 67.14 5hoh h VAL 16 Cb 0.06 0.63 -0.04 0.00 -1.52 0.00 0.00 31.29 30.42 5hoh h VAL 16 CO -0.01 0.17 0.47 -1.28 0.02 0.00 0.00 177.57 176.94 5hoh h SER 17 N 0.58 1.01 -0.43 0.57 0.87 -0.77 0.53 113.55 115.90 5hoh h SER 17 Ca 0.16 -0.08 -0.08 0.00 -1.23 0.00 0.00 61.79 60.55 5hoh h SER 17 Cb 0.06 -0.25 -0.01 0.00 -0.44 0.00 0.00 62.40 61.75 5hoh h SER 17 CO -0.02 0.80 -0.05 0.74 -0.53 0.00 0.00 176.83 177.77 5hoh h THR 18 N 1.13 1.27 -0.24 2.23 2.02 -1.00 -1.41 112.91 116.90 5hoh h THR 18 Ca 0.29 -1.12 -0.03 0.00 0.77 0.00 0.00 66.41 66.32 5hoh h THR 18 Cb -0.01 1.11 -0.01 0.00 -1.74 0.00 0.00 68.15 67.51 5hoh h THR 18 CO -0.05 0.38 0.04 0.00 0.37 0.00 0.00 175.52 176.26 5hoh h ALA 19 N 0.88 0.32 -0.35 6.16 0.00 -1.03 -2.56 119.26 122.68 5hoh h ALA 19 Ca 0.12 -0.18 0.02 0.00 0.00 0.00 0.00 54.91 54.86 5hoh h ALA 19 Cb 0.56 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 5hoh h ALA 19 CO 0.03 0.00 0.19 0.37 0.00 0.00 0.00 179.25 179.85 5hoh h GLN 20 N 0.21 0.38 -0.40 0.00 4.15 -0.81 -1.30 115.11 117.35 5hoh h GLN 20 Ca 0.07 -0.02 0.06 0.00 0.77 0.00 0.00 58.65 59.53 5hoh h GLN 20 Cb 0.33 -0.09 -0.06 0.00 0.21 0.00 0.00 27.48 27.88 5hoh h GLN 20 CO 0.00 0.25 0.07 0.00 -1.93 0.00 0.00 178.83 177.23 5hoh h ALA 21 N 1.16 0.43 -0.62 3.38 0.00 -1.18 0.28 119.26 122.72 5hoh h ALA 21 Ca 0.14 0.08 -0.06 0.00 0.00 0.00 0.00 54.91 55.07 5hoh h ALA 21 Cb 0.02 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 5hoh h ALA 21 CO -0.07 -0.33 0.14 0.00 0.00 0.00 0.00 179.25 178.98 5hoh h ALA 22 N 1.31 0.81 -0.31 0.00 0.00 -1.20 -1.67 119.26 118.19 5hoh h ALA 22 Ca 0.20 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.80 5hoh h ALA 22 Cb 0.24 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 5hoh h ALA 22 CO -0.26 0.54 -0.05 0.78 0.00 0.00 0.00 179.25 180.26 5hoh h GLY 23 N 0.91 0.63 1.08 0.00 0.00 -0.57 -2.99 103.07 102.13 5hoh h GLY 23 Ca 0.19 -0.50 -0.07 0.00 0.00 0.00 0.00 47.33 46.95 5hoh h GLY 23 CO 0.00 0.46 0.17 -1.82 0.00 0.00 0.00 176.54 175.36 5hoh h TYR 24 N 0.37 1.19 -0.61 5.60 3.20 -0.39 -2.09 116.97 124.25 5hoh h TYR 24 Ca 0.08 -0.14 0.07 0.00 3.14 0.00 0.00 58.73 61.88 5hoh h TYR 24 Cb 0.52 -0.34 -0.06 0.00 1.54 0.00 0.00 36.73 38.40 5hoh h TYR 24 CO 0.05 0.97 0.29 -0.22 -1.64 0.00 0.00 178.16 177.61 5hoh h LYS 25 N 1.08 0.52 -0.32 1.82 1.63 -1.26 0.20 116.57 120.24 5hoh h LYS 25 Ca 0.22 -0.03 -0.04 0.00 -0.85 0.00 0.00 60.65 59.96 5hoh h LYS 25 Cb 0.38 -0.12 -0.01 0.00 -0.60 0.00 0.00 32.23 31.88 5hoh h LYS 25 CO 0.00 0.34 0.06 -0.07 -3.45 0.00 0.00 179.45 176.34 5hoh h LEU 26 N 0.54 0.51 -0.58 5.20 3.38 -1.35 -2.08 115.31 120.92 5hoh h LEU 26 Ca 0.29 -0.25 0.02 0.00 0.09 0.00 0.00 57.88 58.03 5hoh h LEU 26 Cb 0.25 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 40.83 5hoh h LEU 26 CO -0.22 0.63 0.36 -0.74 0.09 0.00 0.00 178.44 178.55 5hoh h HIS 27 N 0.36 0.67 -0.57 1.13 2.76 -0.70 0.92 115.15 119.73 5hoh h HIS 27 Ca 0.10 0.02 -0.00 0.00 -2.20 0.00 0.00 60.37 58.28 5hoh h HIS 27 Cb 0.33 -0.22 -0.03 0.00 1.55 0.00 0.00 27.41 29.05 5hoh h HIS 27 CO 0.02 0.39 0.34 1.49 -1.30 0.00 0.00 177.93 178.87 5hoh h GLU 28 N 0.71 0.77 0.00 5.26 4.81 -0.48 -1.98 114.58 123.67 5hoh h GLU 28 Ca 0.23 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.40 5hoh h GLU 28 Cb 0.00 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.22 5hoh h GLU 28 CO -0.09 0.55 -0.28 -0.44 -0.73 0.00 0.00 179.01 178.02 5hoh h ASP 29 N 0.78 0.00 0.00 1.04 3.32 -0.69 -3.48 116.42 117.40 5hoh h ASP 29 Ca 0.20 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.20 5hoh h ASP 29 Cb -0.02 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.53 5hoh h ASP 29 CO -0.04 0.03 0.00 0.61 -1.72 0.00 0.00 179.24 178.12 5hoh n GLY 30 N 1.24 0.58 3.86 2.75 0.00 0.18 -5.07 105.19 108.74 5hoh n GLY 30 Ca 0.04 -0.78 -0.22 0.00 0.00 0.00 0.00 46.02 45.06 5hoh n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 5hoh s GLU 31 N -1.65 3.05 0.09 1.61 2.02 -0.39 -5.01 118.70 118.42 5hoh s GLU 31 Ca 0.00 -0.99 -0.03 0.00 0.02 0.00 0.00 54.97 53.97 5hoh s GLU 31 Cb 0.00 -2.65 -0.03 0.00 0.10 0.00 0.00 34.13 31.55 5hoh s GLU 31 CO 0.00 0.40 0.06 0.95 0.02 0.00 0.00 175.26 176.69 5hoh s THR 32 N -2.10 0.15 0.02 3.63 -4.23 -1.26 -4.25 115.64 107.60 5hoh s THR 32 Ca 0.33 -1.70 -0.02 0.00 -1.18 0.00 0.00 61.69 59.12 5hoh s THR 32 Cb -0.08 -1.70 -0.02 0.00 1.34 0.00 0.00 72.50 72.05 5hoh s THR 32 CO 0.26 -0.70 0.02 0.68 -0.54 0.00 0.00 174.62 174.34 5hoh s VAL 33 N -3.96 0.12 0.00 2.29 -7.23 0.11 -4.89 120.40 106.84 5hoh s VAL 33 Ca 0.13 -0.97 0.00 0.00 -1.81 0.00 0.00 61.98 59.33 5hoh s VAL 33 Cb 0.07 -0.49 0.00 0.00 0.56 0.00 0.00 36.38 36.52 5hoh s VAL 33 CO -0.05 -0.53 0.00 0.61 -0.31 0.00 0.00 175.10 174.81 5hoh n GLY 34 N 1.33 -0.66 0.28 2.32 0.00 -1.26 -1.11 105.19 106.08 5hoh n GLY 34 Ca -0.22 -1.66 0.16 0.00 0.00 0.00 0.00 46.02 44.29 5hoh n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 5hoh h SER 35 N 0.00 0.00 -0.61 1.61 4.64 -1.88 -2.63 113.55 114.68 5hoh h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 5hoh h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 5hoh h SER 35 CO 0.00 0.07 0.00 0.59 -0.87 0.00 0.00 176.83 176.62 5hoh n ASN 36 N -3.32 5.07 -3.82 4.97 3.02 -1.26 -4.99 115.26 114.93 5hoh n ASN 36 Ca -0.01 -2.63 -0.34 0.00 -0.03 0.00 0.00 54.58 51.58 5hoh n ASN 36 Cb 0.26 -0.62 0.02 0.00 -0.61 0.00 0.00 39.78 38.83 5hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 5hoh n SER 37 N 0.91 -4.94 -4.80 6.41 7.64 -0.99 -4.76 113.62 113.10 5hoh n SER 37 Ca 0.26 -1.05 -0.37 0.00 1.01 0.00 0.00 58.87 58.72 5hoh n SER 37 Cb 1.00 -2.43 -0.06 0.00 -1.01 0.00 0.00 64.21 61.71 5hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 5hoh s TYR 38 N -3.34 3.75 0.21 1.43 2.02 -0.27 -3.29 117.35 117.86 5hoh s TYR 38 Ca 0.33 1.53 -0.28 0.00 -0.37 0.00 0.00 57.07 58.29 5hoh s TYR 38 Cb -0.16 -2.72 -0.09 0.00 -0.40 0.00 0.00 41.96 38.60 5hoh s TYR 38 CO 0.91 0.39 0.87 -1.25 -1.57 0.00 0.00 175.55 174.89 5hoh s PRO 39 N -1.67 4.73 0.21 -1.71 0.04 -1.26 -0.72 135.00 134.62 5hoh s PRO 39 Ca 0.41 1.34 0.09 0.00 0.04 0.00 0.00 61.00 62.88 5hoh s PRO 39 Cb -0.19 -3.27 -0.05 0.00 0.04 0.00 0.00 34.50 31.03 5hoh s PRO 39 CO 0.23 0.54 -0.17 -3.38 0.04 0.00 0.00 177.00 174.26 5hoh s HIS 40 N -1.16 1.92 0.24 0.56 -3.43 -1.12 -4.92 115.29 107.37 5hoh s HIS 40 Ca 0.39 -0.47 -0.31 0.00 -0.80 0.00 0.00 55.06 53.87 5hoh s HIS 40 Cb -0.25 -0.89 -0.14 0.00 -1.43 0.00 0.00 32.58 29.87 5hoh s HIS 40 CO 0.29 0.45 1.26 1.63 -2.00 0.00 0.00 174.74 176.37 5hoh n LYS 41 N -0.21 1.70 -3.96 -0.38 5.02 -1.26 -1.26 118.16 117.81 5hoh n LYS 41 Ca -0.09 0.60 -0.34 0.00 -2.02 0.00 0.00 58.31 56.46 5hoh n LYS 41 Cb 0.59 -2.16 -0.14 0.00 -0.02 0.00 0.00 35.03 33.30 5hoh n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 5hoh s TYR 42 N -0.38 3.29 -1.34 2.13 5.04 0.10 -4.73 117.35 121.46 5hoh s TYR 42 Ca 0.66 -2.07 0.28 0.00 -2.44 0.00 0.00 57.07 53.50 5hoh s TYR 42 Cb -0.70 -2.09 1.35 0.00 0.35 0.00 0.00 41.96 40.86 5hoh s TYR 42 CO 0.53 -0.84 1.94 0.09 -1.34 0.00 0.00 175.55 175.93 5hoh n ASN 43 N 4.55 0.00 -2.66 4.32 3.02 -1.26 -4.10 115.26 119.13 5hoh n ASN 43 Ca -0.13 0.02 -0.14 0.00 -0.03 0.00 0.00 54.58 54.31 5hoh n ASN 43 Cb 0.43 -0.33 0.06 0.00 -0.61 0.00 0.00 39.78 39.32 5hoh n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 5hoh n ASN 44 N -1.33 -3.39 0.18 6.41 5.15 -1.26 -4.93 115.26 116.10 5hoh n ASN 44 Ca 0.12 -0.40 0.05 0.00 -0.60 0.00 0.00 54.58 53.75 5hoh n ASN 44 Cb 0.24 -3.66 0.51 0.00 -0.53 0.00 0.00 39.78 36.34 5hoh n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 5hoh h TYR 45 N -1.56 0.13 0.00 1.20 0.05 -2.00 -1.58 116.97 113.21 5hoh h TYR 45 Ca -0.40 -0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.37 5hoh h TYR 45 Cb 1.24 -0.04 -0.00 0.00 1.01 0.00 0.00 36.73 38.94 5hoh h TYR 45 CO 0.32 0.18 -0.03 0.93 -1.05 0.00 0.00 178.16 178.52 5hoh h GLU 46 N 0.13 0.00 -2.71 4.88 3.07 -1.94 -3.48 114.58 114.53 5hoh h GLU 46 Ca 0.03 0.00 -0.13 0.00 -0.50 0.00 0.00 59.36 58.77 5hoh h GLU 46 Cb 0.17 0.00 0.05 0.00 -0.84 0.00 0.00 28.75 28.13 5hoh h GLU 46 CO 0.01 0.03 -0.23 0.41 -1.40 0.00 0.00 179.01 177.83 5hoh n GLY 47 N 0.18 0.41 3.73 -3.84 0.00 -0.59 -4.99 105.19 100.08 5hoh n GLY 47 Ca 0.01 -0.36 -0.41 0.00 0.00 0.00 0.00 46.02 45.26 5hoh n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 5hoh s PHE 48 N -3.11 3.36 -1.57 1.61 0.08 -1.26 -4.90 117.98 112.19 5hoh s PHE 48 Ca 0.15 1.28 -0.10 0.00 0.12 0.00 0.00 56.93 58.39 5hoh s PHE 48 Cb -0.07 -3.51 -0.05 0.00 -0.57 0.00 0.00 43.02 38.83 5hoh s PHE 48 CO 0.24 -1.56 2.79 -0.25 -0.10 0.00 0.00 175.22 176.34 5hoh n ASP 49 N 2.96 8.04 -4.73 1.36 8.00 -1.26 -4.97 116.55 125.95 5hoh n ASP 49 Ca 0.07 -2.68 -0.42 0.00 0.71 0.00 0.00 54.79 52.47 5hoh n ASP 49 Cb 0.44 -1.55 -0.00 0.00 -0.02 0.00 0.00 41.12 39.99 5hoh n ASP 49 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 5hoh n PHE 50 N 3.69 2.60 0.41 1.24 3.72 -1.26 -4.91 117.46 122.95 5hoh n PHE 50 Ca 0.73 0.50 0.13 0.00 -0.05 0.00 0.00 57.45 58.76 5hoh n PHE 50 Cb 0.25 -2.47 0.33 0.00 -0.94 0.00 0.00 39.48 36.66 5hoh n PHE 50 CO 0.00 0.00 0.00 0.77 -0.05 0.00 0.00 176.76 177.48 5hoh h SER 51 N 2.79 0.00 -2.11 4.37 0.02 -1.93 -3.45 113.55 113.24 5hoh h SER 51 Ca -0.48 0.00 -0.51 0.00 -0.84 0.00 0.00 61.79 59.96 5hoh h SER 51 Cb 1.26 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 63.75 5hoh h SER 51 CO 0.64 0.00 -0.52 0.68 -1.14 0.00 0.00 176.83 176.49 5hoh s VAL 52 N -3.20 4.12 0.46 2.27 -7.23 -1.26 -5.12 120.40 110.43 5hoh s VAL 52 Ca 0.08 -1.45 -0.08 0.00 -1.81 0.00 0.00 61.98 58.72 5hoh s VAL 52 Cb 0.09 -3.30 -0.05 0.00 0.56 0.00 0.00 36.38 33.68 5hoh s VAL 52 CO 0.61 -0.31 0.80 -0.94 -0.31 0.00 0.00 175.10 174.95 5hoh s SER 53 N -3.86 6.39 0.92 4.85 1.04 -1.26 -5.06 113.70 116.71 5hoh s SER 53 Ca 0.35 1.07 -0.13 0.00 0.48 0.00 0.00 55.95 57.71 5hoh s SER 53 Cb -0.07 -2.30 0.14 0.00 0.10 0.00 0.00 66.02 63.89 5hoh s SER 53 CO 0.25 -0.52 1.18 -0.94 0.98 0.00 0.00 173.24 174.19 5hoh s SER 54 N -3.64 3.51 0.45 7.02 1.04 -1.26 -4.69 113.70 116.12 5hoh s SER 54 Ca 0.50 0.76 -0.24 0.00 0.48 0.00 0.00 55.95 57.45 5hoh s SER 54 Cb -0.10 -1.19 -0.08 0.00 0.10 0.00 0.00 66.02 64.75 5hoh s SER 54 CO 0.39 -2.53 1.22 -2.16 0.98 0.00 0.00 173.24 171.14 5hoh s PRO 55 N -5.48 3.78 0.12 4.02 0.04 -1.26 -4.86 135.00 131.35 5hoh s PRO 55 Ca 0.66 1.94 0.03 0.00 0.04 0.00 0.00 61.00 63.67 5hoh s PRO 55 Cb -0.11 -2.52 -0.04 0.00 0.04 0.00 0.00 34.50 31.86 5hoh s PRO 55 CO 0.52 -0.58 0.13 0.71 0.04 0.00 0.00 177.00 177.82 5hoh s TYR 56 N -1.42 3.22 -0.00 0.56 2.02 -1.26 -3.01 117.35 117.46 5hoh s TYR 56 Ca 0.62 0.06 0.01 0.00 -0.37 0.00 0.00 57.07 57.38 5hoh s TYR 56 Cb -0.33 -1.59 0.00 0.00 -0.40 0.00 0.00 41.96 39.64 5hoh s TYR 56 CO 0.40 0.53 -0.02 0.71 -1.57 0.00 0.00 175.55 175.61 5hoh s TYR 57 N -1.56 0.17 -0.11 2.71 2.02 -0.14 -0.72 117.35 119.70 5hoh s TYR 57 Ca 0.31 -0.02 -0.05 0.00 -0.37 0.00 0.00 57.07 56.93 5hoh s TYR 57 Cb -0.11 -0.13 -0.04 0.00 -0.40 0.00 0.00 41.96 41.28 5hoh s TYR 57 CO 0.23 -0.01 0.09 -1.83 -1.57 0.00 0.00 175.55 172.46 5hoh s GLU 58 N 0.07 3.35 -0.03 -0.62 -1.05 -0.38 -1.78 118.70 118.26 5hoh s GLU 58 Ca -0.00 -0.23 0.01 0.00 -0.15 0.00 0.00 54.97 54.59 5hoh s GLU 58 Cb -0.02 -3.07 0.02 0.00 -0.44 0.00 0.00 34.13 30.62 5hoh s GLU 58 CO -0.00 0.71 -0.03 -0.46 0.95 0.00 0.00 175.26 176.43 5hoh s TRP 59 N -0.86 0.50 0.31 4.83 -0.11 -0.40 -2.81 118.94 120.40 5hoh s TRP 59 Ca 0.14 -0.09 -0.29 0.00 1.22 0.00 0.00 56.10 57.07 5hoh s TRP 59 Cb -0.12 -0.46 -0.10 0.00 -1.50 0.00 0.00 33.47 31.29 5hoh s TRP 59 CO 0.03 -0.11 1.38 -2.14 -4.62 0.00 0.00 176.95 171.49 5hoh s PRO 60 N 0.64 4.28 -0.12 5.86 0.02 -1.26 -0.24 135.00 144.18 5hoh s PRO 60 Ca -0.07 2.30 0.03 0.00 0.02 0.00 0.00 61.00 63.28 5hoh s PRO 60 Cb -0.11 -3.07 0.00 0.00 0.02 0.00 0.00 34.50 31.35 5hoh s PRO 60 CO -0.01 -0.33 -0.22 -1.50 -0.33 0.00 0.00 177.00 174.61 5hoh s ILE 61 N -0.72 2.14 -0.09 2.83 2.07 -0.79 -4.55 121.20 122.08 5hoh s ILE 61 Ca 0.53 -0.97 -0.12 0.00 -1.41 0.00 0.00 60.65 58.68 5hoh s ILE 61 Cb -0.42 -1.84 -0.05 0.00 0.13 0.00 0.00 42.46 40.29 5hoh s ILE 61 CO 0.51 0.55 0.30 -0.76 -1.91 0.00 0.00 174.94 173.63 5hoh s LEU 62 N 0.58 4.36 0.56 8.50 1.43 -1.26 -4.40 118.68 128.45 5hoh s LEU 62 Ca -0.13 0.66 0.27 0.00 -1.03 0.00 0.00 54.13 53.90 5hoh s LEU 62 Cb -0.17 -2.37 1.64 0.00 0.03 0.00 0.00 46.19 45.32 5hoh s LEU 62 CO 0.04 0.26 2.20 0.77 0.23 0.00 0.00 176.35 179.84 5hoh h SER 63 N 5.56 0.00 0.93 2.29 4.64 -1.95 -1.97 113.55 123.04 5hoh h SER 63 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 5hoh h SER 63 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 5hoh h SER 63 CO 0.66 0.03 0.00 -1.54 -0.87 0.00 0.00 176.83 175.11 5hoh n SER 64 N -3.93 0.38 0.00 4.97 3.41 -1.26 -4.89 113.62 112.31 5hoh n SER 64 Ca -0.03 0.56 0.00 0.00 -0.26 0.00 0.00 58.87 59.14 5hoh n SER 64 Cb 0.12 -0.65 0.00 0.00 -0.26 0.00 0.00 64.21 63.42 5hoh n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 5hoh n GLY 65 N 0.70 2.14 3.78 5.00 0.00 -0.74 -5.05 105.19 111.01 5hoh n GLY 65 Ca 0.05 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.70 5hoh n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 5hoh s ASP 66 N -1.62 6.18 0.07 1.61 1.01 -1.26 -4.97 116.67 117.69 5hoh s ASP 66 Ca 0.00 2.21 -0.28 0.00 0.71 0.00 0.00 52.55 55.19 5hoh s ASP 66 Cb 0.00 -2.59 -0.05 0.00 1.01 0.00 0.00 42.92 41.29 5hoh s ASP 66 CO 0.00 -0.91 0.90 -0.69 0.21 0.00 0.00 175.17 174.68 5hoh s VAL 67 N -1.64 4.64 0.22 -1.27 1.01 -1.26 -4.15 120.40 117.95 5hoh s VAL 67 Ca 0.65 1.93 -0.31 0.00 0.00 0.00 0.00 61.98 64.24 5hoh s VAL 67 Cb -0.26 -4.26 -0.11 0.00 0.00 0.00 0.00 36.38 31.76 5hoh s VAL 67 CO 0.31 0.30 1.62 -0.47 0.00 0.00 0.00 175.10 176.87 5hoh s TYR 68 N 0.16 2.92 0.00 5.22 5.04 -1.26 -4.93 117.35 124.50 5hoh s TYR 68 Ca 0.45 0.60 0.22 0.00 -2.44 0.00 0.00 57.07 55.90 5hoh s TYR 68 Cb -0.22 -4.04 0.37 0.00 0.35 0.00 0.00 41.96 38.42 5hoh s TYR 68 CO 0.27 -3.74 1.15 -1.13 -1.34 0.00 0.00 175.55 170.76 5hoh n SER 69 N 3.35 0.84 0.00 4.32 3.41 -1.26 -5.03 113.62 119.24 5hoh n SER 69 Ca 0.12 -2.00 0.00 0.00 -0.26 0.00 0.00 58.87 56.74 5hoh n SER 69 Cb 0.37 -0.27 0.00 0.00 -0.26 0.00 0.00 64.21 64.05 5hoh n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 5hoh n GLY 70 N 0.43 1.64 0.00 5.00 0.00 -1.26 -4.86 105.19 106.14 5hoh n GLY 70 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 5hoh n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 5hoh n GLY 71 N 0.00 0.98 3.71 -0.02 0.00 -1.26 -4.23 105.19 104.37 5hoh n GLY 71 Ca 0.00 -1.42 -0.42 0.00 0.00 0.00 0.00 46.02 44.18 5hoh n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 5hoh s SER 72 N -1.00 7.03 0.43 1.61 0.15 -1.26 -4.83 113.70 115.83 5hoh s SER 72 Ca 0.00 2.06 0.25 0.00 0.70 0.00 0.00 55.95 58.95 5hoh s SER 72 Cb 0.00 -2.58 0.52 0.00 -1.71 0.00 0.00 66.02 62.25 5hoh s SER 72 CO 0.00 -0.51 1.67 1.55 1.20 0.00 0.00 173.24 177.15 5hoh h PRO 73 N 6.87 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 138.95 5hoh h PRO 73 Ca -0.41 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 5hoh h PRO 73 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 5hoh h PRO 73 CO 0.83 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.01 5hoh n GLY 74 N 0.97 -1.63 0.08 1.56 0.00 -1.26 -4.50 105.19 100.40 5hoh n GLY 74 Ca 0.04 -1.34 0.00 0.00 0.00 0.00 0.00 46.02 44.72 5hoh n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 5hoh n ALA 75 N 1.55 2.03 -2.27 4.61 0.00 -1.26 -4.97 120.51 120.21 5hoh n ALA 75 Ca 0.00 -0.76 -0.37 0.00 0.00 0.00 0.00 53.44 52.32 5hoh n ALA 75 Cb 0.00 -0.69 -0.06 0.00 0.00 0.00 0.00 19.45 18.70 5hoh n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 5hoh s ASP 76 N -5.38 6.98 0.01 0.00 1.01 -1.26 -1.11 116.67 116.91 5hoh s ASP 76 Ca -0.06 1.23 0.00 0.00 0.71 0.00 0.00 52.55 54.43 5hoh s ASP 76 Cb 0.09 -2.35 -0.01 0.00 1.01 0.00 0.00 42.92 41.66 5hoh s ASP 76 CO 0.84 0.16 -0.03 -0.13 0.21 0.00 0.00 175.17 176.22 5hoh s ARG 77 N -1.62 0.24 -0.11 8.23 1.81 -0.05 -1.89 118.95 125.56 5hoh s ARG 77 Ca 0.35 -0.38 -0.03 0.00 -1.72 0.00 0.00 55.73 53.95 5hoh s ARG 77 Cb -0.17 -0.03 -0.03 0.00 -0.45 0.00 0.00 34.95 34.27 5hoh s ARG 77 CO 0.20 -0.00 0.03 0.14 -0.68 0.00 0.00 175.30 174.98 5hoh s VAL 78 N -0.82 4.52 -0.22 3.52 -7.23 0.67 -1.07 120.40 119.77 5hoh s VAL 78 Ca -0.08 -0.16 -0.02 0.00 -1.81 0.00 0.00 61.98 59.91 5hoh s VAL 78 Cb -0.06 -2.93 0.00 0.00 0.56 0.00 0.00 36.38 33.95 5hoh s VAL 78 CO -0.00 0.59 -0.08 -0.69 -0.31 0.00 0.00 175.10 174.60 5hoh s VAL 79 N -0.69 3.00 0.22 1.32 1.01 0.55 -1.28 120.40 124.54 5hoh s VAL 79 Ca 0.11 -0.68 0.08 0.00 0.00 0.00 0.00 61.98 61.50 5hoh s VAL 79 Cb -0.12 -2.37 -0.05 0.00 0.00 0.00 0.00 36.38 33.84 5hoh s VAL 79 CO 0.02 0.41 -0.14 0.72 0.00 0.00 0.00 175.10 176.12 5hoh s PHE 80 N 1.41 1.81 0.57 5.22 -0.12 -0.73 0.40 117.98 126.54 5hoh s PHE 80 Ca 0.05 -0.56 0.08 0.00 -0.05 0.00 0.00 56.93 56.45 5hoh s PHE 80 Cb -0.14 -0.85 0.07 0.00 -0.63 0.00 0.00 43.02 41.46 5hoh s PHE 80 CO -0.06 0.39 0.61 0.54 -0.05 0.00 0.00 175.22 176.66 5hoh s ASN 81 N -3.35 4.84 0.67 1.98 2.20 -0.44 -0.97 114.94 119.87 5hoh s ASN 81 Ca 0.24 -1.07 0.45 0.00 -0.94 0.00 0.00 52.86 51.54 5hoh s ASN 81 Cb -0.01 0.42 2.43 0.00 -2.00 0.00 0.00 41.25 42.10 5hoh s ASN 81 CO 0.08 -1.26 2.37 -0.08 -2.94 0.00 0.00 177.10 175.27 5hoh h GLU 82 N 0.43 0.00 -0.38 3.55 4.81 -1.81 -1.48 114.58 119.69 5hoh h GLU 82 Ca -0.33 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.90 5hoh h GLU 82 Cb 1.30 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.68 5hoh h GLU 82 CO 0.48 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.85 5hoh n ASN 83 N -3.08 2.20 -3.08 1.04 3.02 -1.26 -4.91 115.26 109.18 5hoh n ASN 83 Ca -0.03 -1.96 -0.21 0.00 -0.03 0.00 0.00 54.58 52.35 5hoh n ASN 83 Cb 0.08 -0.25 0.06 0.00 -0.61 0.00 0.00 39.78 39.05 5hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 5hoh n ASN 84 N 0.69 -5.91 -4.69 6.41 5.15 -0.56 -5.01 115.26 111.35 5hoh n ASN 84 Ca 0.14 -0.39 -0.33 0.00 -0.60 0.00 0.00 54.58 53.41 5hoh n ASN 84 Cb 0.36 -4.62 -0.09 0.00 -0.53 0.00 0.00 39.78 34.90 5hoh n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 5hoh s GLN 85 N -5.94 2.82 -0.14 1.20 -0.21 -1.26 -4.93 119.66 111.21 5hoh s GLN 85 Ca 0.42 -0.59 -0.29 0.00 0.02 0.00 0.00 55.36 54.92 5hoh s GLN 85 Cb -0.19 -2.69 -0.01 0.00 1.00 0.00 0.00 33.01 31.13 5hoh s GLN 85 CO 0.52 0.63 1.01 -1.17 -2.12 0.00 0.00 175.29 174.17 5hoh s LEU 86 N -1.51 4.21 -0.12 2.90 2.96 -1.26 -1.32 118.68 124.53 5hoh s LEU 86 Ca 0.19 1.49 -0.08 0.00 -0.22 0.00 0.00 54.13 55.52 5hoh s LEU 86 Cb -0.12 -3.55 -0.26 0.00 0.50 0.00 0.00 46.19 42.76 5hoh s LEU 86 CO 0.10 -0.50 0.38 0.00 -1.32 0.00 0.00 176.35 175.00 5hoh h ALA 87 N 7.19 0.41 0.00 5.97 0.00 -0.38 -3.47 119.26 128.98 5hoh h ALA 87 Ca -0.28 -1.37 0.00 0.00 0.00 0.00 0.00 54.91 53.26 5hoh h ALA 87 Cb 1.13 0.70 0.00 0.00 0.00 0.00 0.00 17.79 19.61 5hoh h ALA 87 CO 0.89 1.27 0.00 0.41 0.00 0.00 0.00 179.25 181.82 5hoh n GLY 88 N 1.96 -0.34 3.11 0.00 0.00 -0.91 -4.71 105.19 104.29 5hoh n GLY 88 Ca -0.31 -1.11 -0.32 0.00 0.00 0.00 0.00 46.02 44.27 5hoh n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 5hoh s VAL 89 N -2.00 1.97 0.35 1.61 1.01 -1.26 -0.33 120.40 121.75 5hoh s VAL 89 Ca 0.00 -0.89 0.05 0.00 0.00 0.00 0.00 61.98 61.14 5hoh s VAL 89 Cb 0.00 -1.78 -0.07 0.00 0.00 0.00 0.00 36.38 34.53 5hoh s VAL 89 CO 0.00 0.53 0.03 0.27 0.00 0.00 0.00 175.10 175.93 5hoh s ILE 90 N 1.23 1.50 0.01 2.22 -4.36 -0.24 -1.28 121.20 120.29 5hoh s ILE 90 Ca 0.03 -2.01 -0.17 0.00 -0.26 0.00 0.00 60.65 58.24 5hoh s ILE 90 Cb -0.13 -2.85 0.03 0.00 1.25 0.00 0.00 42.46 40.76 5hoh s ILE 90 CO -0.10 -0.02 0.37 0.28 0.24 0.00 0.00 174.94 175.70 5hoh s THR 91 N -3.07 0.06 -0.40 8.37 -1.32 -0.46 -0.87 115.64 117.94 5hoh s THR 91 Ca 0.36 -0.48 0.23 0.00 -1.21 0.00 0.00 61.69 60.59 5hoh s THR 91 Cb 0.09 -0.80 0.28 0.00 -1.51 0.00 0.00 72.50 70.56 5hoh s THR 91 CO 0.16 -0.26 1.53 0.45 -2.21 0.00 0.00 174.62 174.29 5hoh h HIS 92 N 3.43 0.00 -2.52 9.09 3.86 -1.27 -1.51 115.15 126.23 5hoh h HIS 92 Ca -0.30 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.38 5hoh h HIS 92 Cb 1.19 0.00 0.02 0.00 1.06 0.00 0.00 27.41 29.68 5hoh h HIS 92 CO 0.47 0.02 1.13 0.00 0.86 0.00 0.00 177.93 180.41 5hoh s ALA 93 N -3.22 3.66 0.00 2.45 0.00 -1.26 -2.16 121.76 121.23 5hoh s ALA 93 Ca 0.06 1.27 0.00 0.00 0.00 0.00 0.00 51.96 53.29 5hoh s ALA 93 Cb 0.06 -3.78 0.00 0.00 0.00 0.00 0.00 23.12 19.40 5hoh s ALA 93 CO 0.69 -1.35 0.00 0.41 0.00 0.00 0.00 175.76 175.50 5hoh n GLY 94 N 4.28 0.84 3.77 0.00 0.00 -1.26 -4.77 105.19 108.06 5hoh n GLY 94 Ca 0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.84 5hoh n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 5hoh s ALA 95 N -3.33 3.74 0.39 4.61 0.00 -0.92 -5.00 121.76 121.24 5hoh s ALA 95 Ca 0.00 -0.67 -0.26 0.00 0.00 0.00 0.00 51.96 51.03 5hoh s ALA 95 Cb 0.00 -2.12 -0.09 0.00 0.00 0.00 0.00 23.12 20.92 5hoh s ALA 95 CO 0.00 0.29 1.17 -1.54 0.00 0.00 0.00 175.76 175.68 5hoh s SER 96 N -0.03 6.59 -1.13 0.00 1.04 -1.26 -2.98 113.70 115.93 5hoh s SER 96 Ca 0.10 2.37 0.00 0.00 0.48 0.00 0.00 55.95 58.90 5hoh s SER 96 Cb -0.11 -2.62 0.00 0.00 0.10 0.00 0.00 66.02 63.39 5hoh s SER 96 CO -0.00 -0.63 0.00 0.61 0.98 0.00 0.00 173.24 174.20 5hoh n GLY 97 N 0.68 1.15 2.53 7.32 0.00 -1.26 -2.58 105.19 113.03 5hoh n GLY 97 Ca 0.04 -0.28 -0.19 0.00 0.00 0.00 0.00 46.02 45.59 5hoh n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 5hoh n ASN 98 N -0.35 -5.38 -2.36 1.61 4.05 -1.16 -5.01 115.26 106.66 5hoh n ASN 98 Ca -0.11 -0.10 0.00 0.00 0.45 0.00 0.00 54.58 54.82 5hoh n ASN 98 Cb 0.43 -4.36 0.00 0.00 1.23 0.00 0.00 39.78 37.08 5hoh n ASN 98 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 177.26 174.80 5hoh n ASN 99 N -1.65 0.00 -4.29 1.20 3.02 -1.07 -4.92 115.26 107.56 5hoh n ASN 99 Ca -0.17 0.00 -0.23 0.00 -0.03 0.00 0.00 54.58 54.15 5hoh n ASN 99 Cb 0.64 0.00 -0.12 0.00 -0.61 0.00 0.00 39.78 39.69 5hoh n ASN 99 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 5hoh s PHE 100 N 0.58 1.76 0.11 3.10 0.08 -1.26 -4.12 117.98 118.23 5hoh s PHE 100 Ca 0.00 -0.44 0.03 0.00 0.12 0.00 0.00 56.93 56.64 5hoh s PHE 100 Cb 0.00 -0.94 -0.04 0.00 -0.57 0.00 0.00 43.02 41.47 5hoh s PHE 100 CO 0.00 0.23 -0.09 0.14 -0.10 0.00 0.00 175.22 175.40 5hoh s VAL 101 N -1.46 0.95 0.40 -0.44 -7.23 -0.57 -4.95 120.40 107.10 5hoh s VAL 101 Ca 0.09 -1.83 -0.22 0.00 -1.81 0.00 0.00 61.98 58.21 5hoh s VAL 101 Cb -0.09 -1.57 -0.11 0.00 0.56 0.00 0.00 36.38 35.18 5hoh s VAL 101 CO 0.05 -0.69 0.94 -1.83 -0.31 0.00 0.00 175.10 173.26 5hoh s GLU 102 N -3.30 4.30 -0.07 4.82 1.03 -1.26 -1.36 118.70 122.85 5hoh s GLU 102 Ca 0.10 1.14 -0.21 0.00 0.03 0.00 0.00 54.97 56.03 5hoh s GLU 102 Cb 0.01 -2.32 -0.04 0.00 -0.80 0.00 0.00 34.13 30.97 5hoh s GLU 102 CO -0.01 0.04 0.61 0.00 -1.33 0.00 0.00 175.26 174.58