#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 6.76 0.16 -3.28 0.00 3.32 -1.75 -3.44 116.42 118.19 5hoh h ASP 3 Ca 0.34 -0.15 -0.49 0.00 0.02 0.00 0.00 57.03 56.75 5hoh h ASP 3 Cb 0.81 -0.05 -0.36 0.00 0.22 0.00 0.00 39.33 39.94 5hoh h ASP 3 CO 1.34 1.01 -0.79 -0.31 -1.72 0.00 0.00 179.24 178.77 5hoh s TYR 4 N -3.00 1.19 -0.27 4.55 2.02 -0.41 -4.92 117.35 116.51 5hoh s TYR 4 Ca -0.01 -0.50 -0.05 0.00 -0.37 0.00 0.00 57.07 56.14 5hoh s TYR 4 Cb 0.10 -1.02 0.01 0.00 -0.40 0.00 0.00 41.96 40.65 5hoh s TYR 4 CO 0.83 -0.39 0.01 0.99 -1.57 0.00 0.00 175.55 175.42 5hoh s THR 5 N 1.48 3.52 -0.45 -0.71 2.01 0.86 -0.88 115.64 121.47 5hoh s THR 5 Ca -0.01 -0.76 -0.04 0.00 0.31 0.00 0.00 61.69 61.19 5hoh s THR 5 Cb -0.13 -2.77 0.12 0.00 0.01 0.00 0.00 72.50 69.72 5hoh s THR 5 CO -0.04 0.18 0.26 0.00 -0.69 0.00 0.00 174.62 174.32 5hoh n GLY 7 N 4.53 1.14 0.41 0.00 0.00 -1.26 -0.25 105.19 109.76 5hoh n GLY 7 Ca -0.02 0.48 0.05 0.00 0.00 0.00 0.00 46.02 46.53 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 10.46 1.80 -4.75 1.61 3.41 -1.26 -4.97 113.62 119.92 5hoh n SER 8 Ca 0.00 -1.40 -0.40 0.00 -0.26 0.00 0.00 58.87 56.81 5hoh n SER 8 Cb 0.00 0.08 -0.05 0.00 -0.26 0.00 0.00 64.21 63.98 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 -1.01 3.36 -0.19 7.33 0.00 0.65 -5.05 121.76 126.85 5hoh s ALA 9 Ca 0.12 0.42 0.00 0.00 0.00 0.00 0.00 51.96 52.50 5hoh s ALA 9 Cb 0.09 -3.08 0.02 0.00 0.00 0.00 0.00 23.12 20.15 5hoh s ALA 9 CO 0.16 0.13 -0.16 0.00 0.00 0.00 0.00 175.76 175.89 5hoh s TYR 11 N 1.32 2.40 0.63 0.00 2.02 -0.06 -5.01 117.35 118.64 5hoh s TYR 11 Ca 0.04 -0.39 0.02 0.00 -0.37 0.00 0.00 57.07 56.38 5hoh s TYR 11 Cb -0.14 -1.51 0.09 0.00 -0.40 0.00 0.00 41.96 40.00 5hoh s TYR 11 CO -0.10 0.02 0.87 -1.54 -1.57 0.00 0.00 175.55 173.23 5hoh s SER 12 N -0.72 4.82 0.26 2.29 1.04 -1.23 -1.29 113.70 118.87 5hoh s SER 12 Ca 0.11 -0.36 -0.03 0.00 0.48 0.00 0.00 55.95 56.14 5hoh s SER 12 Cb -0.10 -0.23 0.34 0.00 0.10 0.00 0.00 66.02 66.13 5hoh s SER 12 CO -0.00 -1.50 1.80 0.28 0.98 0.00 0.00 173.24 174.80 5hoh h SER 13 N -0.16 0.84 -0.64 7.02 0.02 -1.97 -2.48 113.55 116.19 5hoh h SER 13 Ca -0.37 -0.15 -0.08 0.00 -0.84 0.00 0.00 61.79 60.34 5hoh h SER 13 Cb 1.28 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 63.58 5hoh h SER 13 CO 0.44 0.82 0.07 0.28 -1.14 0.00 0.00 176.83 177.29 5hoh h SER 14 N 0.86 1.04 -0.20 3.07 0.02 -1.96 -0.65 113.55 115.74 5hoh h SER 14 Ca 0.19 -0.28 0.01 0.00 -0.84 0.00 0.00 61.79 60.87 5hoh h SER 14 Cb 0.31 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.55 5hoh h SER 14 CO -0.00 1.06 0.10 0.44 -1.14 0.00 0.00 176.83 177.29 5hoh h ASP 15 N 0.99 0.16 -0.22 3.07 3.32 -1.85 -0.37 116.42 121.53 5hoh h ASP 15 Ca 0.19 0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.23 5hoh h ASP 15 Cb 0.48 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 40.00 5hoh h ASP 15 CO 0.02 0.12 0.09 0.58 -1.72 0.00 0.00 179.24 178.33 5hoh h VAL 16 N 0.22 1.16 -0.96 -1.35 2.07 -1.30 -1.99 116.25 114.09 5hoh h VAL 16 Ca 0.08 -0.47 0.03 0.00 0.82 0.00 0.00 66.70 67.15 5hoh h VAL 16 Cb 0.01 1.07 -0.05 0.00 -1.52 0.00 0.00 31.29 30.80 5hoh h VAL 16 CO -0.05 0.16 0.64 -1.28 0.02 0.00 0.00 177.57 177.05 5hoh h SER 17 N 0.20 1.07 -0.27 0.57 0.87 -0.92 0.16 113.55 115.24 5hoh h SER 17 Ca 0.07 -0.02 -0.11 0.00 -1.23 0.00 0.00 61.79 60.51 5hoh h SER 17 Cb 0.16 -0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 61.86 5hoh h SER 17 CO -0.01 0.75 -0.24 0.74 -0.53 0.00 0.00 176.83 177.55 5hoh h THR 18 N 1.25 1.31 -0.20 2.23 2.02 -0.92 -1.58 112.91 117.02 5hoh h THR 18 Ca 0.37 -1.39 -0.04 0.00 0.77 0.00 0.00 66.41 66.12 5hoh h THR 18 Cb -0.06 1.59 -0.01 0.00 -1.74 0.00 0.00 68.15 67.94 5hoh h THR 18 CO -0.10 0.44 -0.03 0.00 0.37 0.00 0.00 175.52 176.21 5hoh h ALA 19 N 0.70 0.27 -0.94 6.16 0.00 -1.00 -2.70 119.26 121.75 5hoh h ALA 19 Ca 0.05 -0.23 0.06 0.00 0.00 0.00 0.00 54.91 54.78 5hoh h ALA 19 Cb 0.80 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 18.45 5hoh h ALA 19 CO 0.06 0.02 0.60 0.37 0.00 0.00 0.00 179.25 180.30 5hoh h GLN 20 N 0.11 1.08 -0.75 0.00 4.15 -0.69 -0.99 115.11 118.01 5hoh h GLN 20 Ca 0.05 -0.06 -0.06 0.00 0.77 0.00 0.00 58.65 59.35 5hoh h GLN 20 Cb 0.45 -0.24 -0.03 0.00 0.21 0.00 0.00 27.48 27.86 5hoh h GLN 20 CO 0.02 0.71 0.24 0.00 -1.93 0.00 0.00 178.83 177.86 5hoh h ALA 21 N 1.42 1.00 -0.22 3.38 0.00 -1.20 -0.40 119.26 123.25 5hoh h ALA 21 Ca 0.40 -0.23 -0.04 0.00 0.00 0.00 0.00 54.91 55.04 5hoh h ALA 21 Cb 0.13 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 5hoh h ALA 21 CO -0.16 0.67 -0.02 0.00 0.00 0.00 0.00 179.25 179.73 5hoh h ALA 22 N 1.14 0.30 -0.66 0.00 0.00 -1.02 -2.36 119.26 116.65 5hoh h ALA 22 Ca 0.24 -0.23 -0.08 0.00 0.00 0.00 0.00 54.91 54.84 5hoh h ALA 22 Cb 0.30 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 5hoh h ALA 22 CO -0.01 0.05 0.11 0.78 0.00 0.00 0.00 179.25 180.18 5hoh h GLY 23 N 0.15 1.17 1.36 0.00 0.00 -1.05 -2.68 103.07 102.03 5hoh h GLY 23 Ca 0.06 -0.77 -0.10 0.00 0.00 0.00 0.00 47.33 46.52 5hoh h GLY 23 CO 0.02 0.71 -0.15 -1.82 0.00 0.00 0.00 176.54 175.30 5hoh h TYR 24 N 1.02 0.83 -0.38 5.60 3.20 -1.07 -2.26 116.97 123.91 5hoh h TYR 24 Ca 0.20 -0.16 -0.02 0.00 3.14 0.00 0.00 58.73 61.89 5hoh h TYR 24 Cb 0.43 -0.21 -0.02 0.00 1.54 0.00 0.00 36.73 38.48 5hoh h TYR 24 CO 0.03 0.85 0.14 -0.22 -1.64 0.00 0.00 178.16 177.33 5hoh h LYS 25 N 0.67 0.57 -0.71 1.82 1.63 -1.24 -0.09 116.57 119.23 5hoh h LYS 25 Ca 0.11 -0.11 -0.07 0.00 -0.85 0.00 0.00 60.65 59.73 5hoh h LYS 25 Cb 0.63 -0.09 -0.03 0.00 -0.60 0.00 0.00 32.23 32.14 5hoh h LYS 25 CO 0.04 0.56 0.18 -0.07 -3.45 0.00 0.00 179.45 176.71 5hoh h LEU 26 N 0.46 1.06 -0.45 5.20 3.38 -1.39 -1.64 115.31 121.92 5hoh h LEU 26 Ca 0.12 -0.22 0.00 0.00 0.09 0.00 0.00 57.88 57.88 5hoh h LEU 26 Cb 0.20 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 5hoh h LEU 26 CO -0.01 1.00 0.30 -0.74 0.09 0.00 0.00 178.44 179.08 5hoh h HIS 27 N 1.07 0.57 -0.93 1.13 2.76 -1.12 0.16 115.15 118.78 5hoh h HIS 27 Ca 0.22 0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.40 5hoh h HIS 27 Cb 0.35 -0.19 -0.04 0.00 1.55 0.00 0.00 27.41 29.07 5hoh h HIS 27 CO 0.03 0.36 0.56 1.49 -1.30 0.00 0.00 177.93 179.07 5hoh h GLU 28 N 0.61 1.26 -0.01 5.26 4.81 -0.69 -1.92 114.58 123.91 5hoh h GLU 28 Ca 0.17 -0.11 0.00 0.00 -0.13 0.00 0.00 59.36 59.28 5hoh h GLU 28 Cb -0.07 -0.26 0.00 0.00 0.63 0.00 0.00 28.75 29.05 5hoh h GLU 28 CO -0.04 0.88 -0.12 -0.25 -0.73 0.00 0.00 179.01 178.75 5hoh n ASP 29 N -4.36 0.72 -1.18 1.04 8.00 -0.65 -4.94 116.55 115.19 5hoh n ASP 29 Ca 0.10 -0.81 -0.09 0.00 0.71 0.00 0.00 54.79 54.70 5hoh n ASP 29 Cb 0.06 -0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.16 5hoh n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 5hoh n GLY 30 N 1.26 0.06 3.69 0.44 0.00 -0.07 -5.04 105.19 105.54 5hoh n GLY 30 Ca 0.15 -0.47 -0.25 0.00 0.00 0.00 0.00 46.02 45.46 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 -4.67 2.48 0.03 1.61 2.02 0.35 -5.01 118.70 115.51 5hoh s GLU 31 Ca 0.05 -1.17 -0.03 0.00 0.02 0.00 0.00 54.97 53.84 5hoh s GLU 31 Cb -0.02 -2.35 -0.02 0.00 0.10 0.00 0.00 34.13 31.84 5hoh s GLU 31 CO 0.06 0.42 0.03 0.95 0.02 0.00 0.00 175.26 176.75 5hoh s THR 32 N -1.95 0.14 0.04 3.63 -4.23 -1.26 -4.32 115.64 107.69 5hoh s THR 32 Ca 0.30 -1.12 0.01 0.00 -1.18 0.00 0.00 61.69 59.70 5hoh s THR 32 Cb -0.08 -0.75 -0.03 0.00 1.34 0.00 0.00 72.50 72.98 5hoh s THR 32 CO 0.20 -0.62 -0.06 0.68 -0.54 0.00 0.00 174.62 174.28 5hoh s VAL 33 N -2.33 0.43 0.00 2.29 -7.23 0.20 -4.87 120.40 108.89 5hoh s VAL 33 Ca -0.08 -1.20 0.00 0.00 -1.81 0.00 0.00 61.98 58.90 5hoh s VAL 33 Cb -0.03 -0.72 0.00 0.00 0.56 0.00 0.00 36.38 36.19 5hoh s VAL 33 CO -0.04 -0.52 0.00 0.61 -0.31 0.00 0.00 175.10 174.85 5hoh n GLY 34 N 1.21 0.28 0.28 2.32 0.00 -1.25 -1.14 105.19 106.88 5hoh n GLY 34 Ca -0.21 -1.72 0.13 0.00 0.00 0.00 0.00 46.02 44.22 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 -0.45 1.61 4.64 -1.86 -1.37 113.55 116.11 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 0.04 0.00 0.59 -0.87 0.00 0.00 176.83 176.59 5hoh n ASN 36 N -3.92 2.96 -3.50 4.97 4.13 -1.26 -5.00 115.26 113.64 5hoh n ASN 36 Ca -0.03 -1.95 -0.22 0.00 1.68 0.00 0.00 54.58 54.06 5hoh n ASN 36 Cb 0.12 -0.30 0.04 0.00 -1.54 0.00 0.00 39.78 38.10 5hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 5hoh n SER 37 N 1.13 -5.99 -4.84 6.41 7.64 -0.52 -4.88 113.62 112.57 5hoh n SER 37 Ca 0.19 -0.78 -0.35 0.00 1.01 0.00 0.00 58.87 58.94 5hoh n SER 37 Cb 0.50 -3.88 -0.06 0.00 -1.01 0.00 0.00 64.21 59.75 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 -3.31 3.60 0.32 1.43 2.02 -0.29 -3.88 117.35 117.24 5hoh s TYR 38 Ca 0.33 1.11 -0.18 0.00 -0.37 0.00 0.00 57.07 57.97 5hoh s TYR 38 Cb -0.10 -2.41 -0.09 0.00 -0.40 0.00 0.00 41.96 38.96 5hoh s TYR 38 CO 0.82 0.39 0.79 -1.25 -1.57 0.00 0.00 175.55 174.74 5hoh s PRO 39 N -2.04 4.14 0.09 -1.71 0.04 -1.26 -0.63 135.00 133.64 5hoh s PRO 39 Ca 0.40 0.85 -0.02 0.00 0.04 0.00 0.00 61.00 62.26 5hoh s PRO 39 Cb -0.15 -2.50 -0.03 0.00 0.04 0.00 0.00 34.50 31.86 5hoh s PRO 39 CO 0.19 0.18 0.05 -3.38 0.04 0.00 0.00 177.00 174.08 5hoh s HIS 40 N -1.90 0.61 0.23 0.56 -3.43 -1.19 -4.92 115.29 105.26 5hoh s HIS 40 Ca 0.53 -1.06 -0.31 0.00 -0.80 0.00 0.00 55.06 53.42 5hoh s HIS 40 Cb -0.12 -0.37 -0.14 0.00 -1.43 0.00 0.00 32.58 30.53 5hoh s HIS 40 CO 0.18 -0.48 1.32 1.63 -2.00 0.00 0.00 174.74 175.39 5hoh n LYS 41 N -0.01 1.81 -3.88 -0.38 5.02 -1.26 -1.54 118.16 117.92 5hoh n LYS 41 Ca -0.10 0.64 -0.36 0.00 -2.02 0.00 0.00 58.31 56.47 5hoh n LYS 41 Cb 0.62 -2.24 -0.14 0.00 -0.02 0.00 0.00 35.03 33.25 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 -0.20 3.08 -1.33 2.13 5.04 0.20 -4.72 117.35 121.56 5hoh s TYR 42 Ca 0.68 -1.25 0.29 0.00 -2.44 0.00 0.00 57.07 54.35 5hoh s TYR 42 Cb -0.69 -2.14 1.23 0.00 0.35 0.00 0.00 41.96 40.71 5hoh s TYR 42 CO 0.51 -0.64 1.88 0.09 -1.34 0.00 0.00 175.55 176.05 5hoh n ASN 43 N 4.76 0.21 -3.13 4.32 3.02 -1.26 -4.06 115.26 119.12 5hoh n ASN 43 Ca -0.16 -0.12 -0.15 0.00 -0.03 0.00 0.00 54.58 54.13 5hoh n ASN 43 Cb 0.48 -0.21 0.08 0.00 -0.61 0.00 0.00 39.78 39.51 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 -1.26 -2.43 0.08 6.41 5.15 -1.26 -4.92 115.26 117.02 5hoh n ASN 44 Ca 0.11 -0.55 0.01 0.00 -0.60 0.00 0.00 54.58 53.55 5hoh n ASN 44 Cb 0.29 -4.58 0.34 0.00 -0.53 0.00 0.00 39.78 35.30 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 -1.60 0.33 0.00 1.20 0.05 -2.00 -2.18 116.97 112.78 5hoh h TYR 45 Ca -0.52 -0.04 0.00 0.00 0.05 0.00 0.00 58.73 58.21 5hoh h TYR 45 Cb 1.30 -0.09 0.00 0.00 1.01 0.00 0.00 36.73 38.94 5hoh h TYR 45 CO 0.37 0.46 0.00 0.93 -1.05 0.00 0.00 178.16 178.87 5hoh h GLU 46 N 0.30 0.00 -3.05 4.88 3.07 -1.93 -3.47 114.58 114.37 5hoh h GLU 46 Ca 0.06 0.00 -0.19 0.00 -0.50 0.00 0.00 59.36 58.73 5hoh h GLU 46 Cb 0.44 0.00 0.06 0.00 -0.84 0.00 0.00 28.75 28.41 5hoh h GLU 46 CO 0.03 0.00 -0.31 0.41 -1.40 0.00 0.00 179.01 177.74 5hoh n GLY 47 N -0.38 0.22 3.76 -3.84 0.00 -0.82 -5.00 105.19 99.14 5hoh n GLY 47 Ca -0.00 -0.27 -0.36 0.00 0.00 0.00 0.00 46.02 45.39 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 -3.08 2.50 -1.20 1.61 0.08 -1.26 -4.94 117.98 111.70 5hoh s PHE 48 Ca 0.24 1.52 -0.10 0.00 0.12 0.00 0.00 56.93 58.71 5hoh s PHE 48 Cb -0.11 -3.42 0.21 0.00 -0.57 0.00 0.00 43.02 39.13 5hoh s PHE 48 CO 0.30 -1.98 1.51 -0.25 -0.10 0.00 0.00 175.22 174.70 5hoh n ASP 49 N -1.42 5.41 -4.77 1.36 9.92 -1.26 -5.01 116.55 120.77 5hoh n ASP 49 Ca 0.13 -3.09 -0.38 0.00 -0.53 0.00 0.00 54.79 50.92 5hoh n ASP 49 Cb 0.50 -1.47 -0.05 0.00 -0.64 0.00 0.00 41.12 39.47 5hoh n ASP 49 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 5hoh s PHE 50 N 0.10 3.48 -0.63 1.24 0.08 -1.26 -4.96 117.98 116.02 5hoh s PHE 50 Ca 0.38 1.70 0.24 0.00 0.12 0.00 0.00 56.93 59.38 5hoh s PHE 50 Cb 0.00 -3.15 0.44 0.00 -0.57 0.00 0.00 43.02 39.74 5hoh s PHE 50 CO 0.00 -0.42 1.43 0.77 -0.10 0.00 0.00 175.22 176.90 5hoh h SER 51 N 3.17 0.00 -2.63 1.36 0.02 -1.93 -3.46 113.55 110.08 5hoh h SER 51 Ca -0.47 -0.14 -0.56 0.00 -0.84 0.00 0.00 61.79 59.78 5hoh h SER 51 Cb 1.21 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 63.70 5hoh h SER 51 CO 0.65 0.07 -0.52 0.68 -1.14 0.00 0.00 176.83 176.57 5hoh s VAL 52 N -3.16 4.89 0.56 2.27 -7.23 -1.26 -5.11 120.40 111.36 5hoh s VAL 52 Ca 0.07 -0.89 -0.16 0.00 -1.81 0.00 0.00 61.98 59.19 5hoh s VAL 52 Cb 0.13 -3.51 -0.06 0.00 0.56 0.00 0.00 36.38 33.50 5hoh s VAL 52 CO 0.69 -0.10 1.03 -0.44 -0.31 0.00 0.00 175.10 175.97 5hoh s SER 53 N -3.16 6.16 0.96 4.85 0.01 -1.26 -5.04 113.70 116.21 5hoh s SER 53 Ca 0.33 1.72 -0.15 0.00 1.31 0.00 0.00 55.95 59.16 5hoh s SER 53 Cb -0.11 -2.52 0.17 0.00 0.21 0.00 0.00 66.02 63.78 5hoh s SER 53 CO 0.26 -0.91 1.21 -0.94 0.41 0.00 0.00 173.24 173.27 5hoh s SER 54 N -2.87 3.11 0.60 2.44 1.04 -1.26 -4.74 113.70 112.02 5hoh s SER 54 Ca 0.62 0.63 -0.15 0.00 0.48 0.00 0.00 55.95 57.52 5hoh s SER 54 Cb -0.13 -0.94 -0.04 0.00 0.10 0.00 0.00 66.02 65.01 5hoh s SER 54 CO 0.34 -2.77 1.05 -2.16 0.98 0.00 0.00 173.24 170.68 5hoh s PRO 55 N -5.57 3.34 0.17 4.02 0.04 -1.26 -4.81 135.00 130.94 5hoh s PRO 55 Ca 0.68 1.14 0.07 0.00 0.04 0.00 0.00 61.00 62.93 5hoh s PRO 55 Cb -0.09 -2.04 -0.04 0.00 0.04 0.00 0.00 34.50 32.37 5hoh s PRO 55 CO 0.53 -0.78 -0.00 0.71 0.04 0.00 0.00 177.00 177.49 5hoh s TYR 56 N -2.56 2.84 -0.01 0.56 2.02 -1.26 -3.56 117.35 115.39 5hoh s TYR 56 Ca 0.62 -0.14 0.01 0.00 -0.37 0.00 0.00 57.07 57.20 5hoh s TYR 56 Cb -0.15 -1.38 -0.00 0.00 -0.40 0.00 0.00 41.96 40.03 5hoh s TYR 56 CO 0.39 0.52 -0.05 0.71 -1.57 0.00 0.00 175.55 175.55 5hoh s TYR 57 N -1.73 0.47 -0.07 2.71 1.51 0.42 -0.63 117.35 120.03 5hoh s TYR 57 Ca 0.27 -0.09 -0.04 0.00 -1.01 0.00 0.00 57.07 56.20 5hoh s TYR 57 Cb -0.09 -0.33 -0.04 0.00 -0.11 0.00 0.00 41.96 41.39 5hoh s TYR 57 CO 0.18 -0.03 0.11 -1.83 -1.11 0.00 0.00 175.55 172.88 5hoh s GLU 58 N 0.01 3.28 -0.08 -0.62 -1.05 -0.59 -1.90 118.70 117.76 5hoh s GLU 58 Ca 0.00 -0.29 -0.05 0.00 -0.15 0.00 0.00 54.97 54.49 5hoh s GLU 58 Cb -0.04 -3.03 0.03 0.00 -0.44 0.00 0.00 34.13 30.65 5hoh s GLU 58 CO -0.00 0.72 0.19 -0.46 0.95 0.00 0.00 175.26 176.66 5hoh s TRP 59 N -1.09 -0.23 0.32 4.83 -0.11 -0.67 -3.15 118.94 118.84 5hoh s TRP 59 Ca 0.18 0.57 -0.29 0.00 1.22 0.00 0.00 56.10 57.79 5hoh s TRP 59 Cb -0.12 0.01 -0.10 0.00 -1.50 0.00 0.00 33.47 31.76 5hoh s TRP 59 CO 0.08 -0.16 1.30 -2.14 -4.62 0.00 0.00 176.95 171.41 5hoh s PRO 60 N 0.78 4.37 -0.14 5.86 0.02 -1.26 -0.01 135.00 144.62 5hoh s PRO 60 Ca -0.06 2.19 0.02 0.00 0.02 0.00 0.00 61.00 63.17 5hoh s PRO 60 Cb -0.07 -3.08 0.01 0.00 0.02 0.00 0.00 34.50 31.37 5hoh s PRO 60 CO -0.04 -0.17 -0.20 -1.50 -0.33 0.00 0.00 177.00 174.75 5hoh s ILE 61 N -1.06 2.20 -0.07 2.83 2.07 -0.96 -4.55 121.20 121.65 5hoh s ILE 61 Ca 0.49 -0.93 -0.11 0.00 -1.41 0.00 0.00 60.65 58.69 5hoh s ILE 61 Cb -0.39 -1.89 -0.05 0.00 0.13 0.00 0.00 42.46 40.26 5hoh s ILE 61 CO 0.51 0.54 0.27 -0.76 -1.91 0.00 0.00 174.94 173.60 5hoh s LEU 62 N 0.82 4.41 0.48 8.50 1.43 -1.26 -4.49 118.68 128.57 5hoh s LEU 62 Ca -0.07 0.69 0.22 0.00 -1.03 0.00 0.00 54.13 53.95 5hoh s LEU 62 Cb -0.15 -2.33 1.21 0.00 0.03 0.00 0.00 46.19 44.95 5hoh s LEU 62 CO -0.02 0.34 2.00 0.77 0.23 0.00 0.00 176.35 179.68 5hoh h SER 63 N 5.02 0.00 0.70 2.29 4.64 -1.95 -2.42 113.55 121.82 5hoh h SER 63 Ca -0.52 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.80 5hoh h SER 63 Cb 1.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 5hoh h SER 63 CO 0.61 0.18 0.00 0.77 -0.87 0.00 0.00 176.83 177.52 5hoh h SER 64 N 0.00 0.00 0.00 4.97 4.64 -2.00 -3.46 113.55 117.70 5hoh h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 5hoh h SER 64 Cb 0.40 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.49 5hoh h SER 64 CO 0.02 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.59 5hoh n GLY 65 N -0.25 1.79 3.81 -0.77 0.00 -0.91 -5.06 105.19 103.80 5hoh n GLY 65 Ca 0.00 0.00 -0.32 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 -1.82 5.69 0.06 1.61 1.01 -1.26 -4.99 116.67 116.96 5hoh s ASP 66 Ca 0.00 1.74 -0.23 0.00 0.71 0.00 0.00 52.55 54.77 5hoh s ASP 66 Cb 0.00 -2.52 -0.06 0.00 1.01 0.00 0.00 42.92 41.35 5hoh s ASP 66 CO 0.00 -1.23 0.70 -0.69 0.21 0.00 0.00 175.17 174.16 5hoh s VAL 67 N -2.66 4.70 0.25 -1.27 1.01 -1.26 -4.28 120.40 116.89 5hoh s VAL 67 Ca 0.61 1.49 -0.31 0.00 0.00 0.00 0.00 61.98 63.77 5hoh s VAL 67 Cb -0.15 -4.04 -0.12 0.00 0.00 0.00 0.00 36.38 32.07 5hoh s VAL 67 CO 0.43 0.44 1.62 0.00 0.00 0.00 0.00 175.10 177.58 5hoh n TYR 68 N 2.40 2.69 -2.35 5.22 9.36 -1.26 -4.92 117.16 128.29 5hoh n TYR 68 Ca -0.05 0.20 0.01 0.00 3.32 0.00 0.00 57.90 61.38 5hoh n TYR 68 Cb 0.50 -2.60 0.06 0.00 -0.63 0.00 0.00 39.34 36.67 5hoh n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 5hoh n SER 69 N 2.89 1.56 0.00 2.98 3.41 -1.26 -4.99 113.62 118.21 5hoh n SER 69 Ca 0.12 -2.52 0.00 0.00 -0.26 0.00 0.00 58.87 56.22 5hoh n SER 69 Cb 0.35 -0.39 0.00 0.00 -0.26 0.00 0.00 64.21 63.91 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 -0.14 0.18 0.00 5.00 0.00 -1.26 -4.79 105.19 104.19 5hoh n GLY 70 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 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 -1.97 0.79 3.63 -0.02 0.00 -1.26 -3.89 105.19 102.46 5hoh n GLY 71 Ca 0.00 -1.34 -0.43 0.00 0.00 0.00 0.00 46.02 44.25 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 -1.02 6.84 0.44 1.61 0.15 -1.26 -4.78 113.70 115.68 5hoh s SER 72 Ca 0.00 1.03 0.22 0.00 0.70 0.00 0.00 55.95 57.90 5hoh s SER 72 Cb 0.00 -2.54 1.00 0.00 -1.71 0.00 0.00 66.02 62.77 5hoh s SER 72 CO 0.00 -0.97 1.88 1.55 1.20 0.00 0.00 173.24 176.91 5hoh h PRO 73 N 8.49 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 140.58 5hoh h PRO 73 Ca -0.22 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.91 5hoh h PRO 73 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 5hoh h PRO 73 CO 1.04 0.25 0.00 0.41 -0.23 0.00 0.00 178.00 179.48 5hoh n GLY 74 N -0.21 -1.60 0.04 1.56 0.00 -1.26 -4.47 105.19 99.25 5hoh n GLY 74 Ca -0.01 -1.31 0.11 0.00 0.00 0.00 0.00 46.02 44.81 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 0.81 3.33 -2.88 4.61 0.00 -1.26 -4.97 120.51 120.15 5hoh n ALA 75 Ca 0.00 -0.40 -0.33 0.00 0.00 0.00 0.00 53.44 52.71 5hoh n ALA 75 Cb 0.00 -0.97 -0.05 0.00 0.00 0.00 0.00 19.45 18.43 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 -4.02 6.23 0.01 0.00 1.01 -1.26 -1.21 116.67 117.44 5hoh s ASP 76 Ca 0.03 0.30 -0.00 0.00 0.71 0.00 0.00 52.55 53.59 5hoh s ASP 76 Cb 0.14 -1.92 -0.01 0.00 1.01 0.00 0.00 42.92 42.13 5hoh s ASP 76 CO 0.80 0.25 -0.02 -0.13 0.21 0.00 0.00 175.17 176.29 5hoh s ARG 77 N -1.96 0.23 -0.09 8.23 1.81 -0.06 -2.28 118.95 124.83 5hoh s ARG 77 Ca 0.27 -0.45 -0.03 0.00 -1.72 0.00 0.00 55.73 53.80 5hoh s ARG 77 Cb -0.13 0.08 -0.03 0.00 -0.45 0.00 0.00 34.95 34.42 5hoh s ARG 77 CO 0.19 -0.04 0.02 0.14 -0.68 0.00 0.00 175.30 174.93 5hoh s VAL 78 N -1.08 4.48 -0.16 3.52 -7.23 0.99 -1.18 120.40 119.75 5hoh s VAL 78 Ca -0.12 -0.18 -0.00 0.00 -1.81 0.00 0.00 61.98 59.87 5hoh s VAL 78 Cb -0.07 -2.90 -0.01 0.00 0.56 0.00 0.00 36.38 33.96 5hoh s VAL 78 CO -0.01 0.60 -0.13 -0.69 -0.31 0.00 0.00 175.10 174.56 5hoh s VAL 79 N -0.85 2.88 0.22 1.32 1.01 0.61 -1.68 120.40 123.90 5hoh s VAL 79 Ca 0.13 -0.70 0.03 0.00 0.00 0.00 0.00 61.98 61.44 5hoh s VAL 79 Cb -0.11 -2.23 -0.05 0.00 0.00 0.00 0.00 36.38 33.99 5hoh s VAL 79 CO 0.02 0.51 -0.01 0.72 0.00 0.00 0.00 175.10 176.35 5hoh s PHE 80 N 0.75 1.50 0.13 5.22 -0.71 -0.80 -0.05 117.98 124.02 5hoh s PHE 80 Ca -0.05 -0.93 0.01 0.00 -1.04 0.00 0.00 56.93 54.91 5hoh s PHE 80 Cb -0.15 -0.86 0.01 0.00 -1.21 0.00 0.00 43.02 40.80 5hoh s PHE 80 CO 0.01 -0.06 0.06 0.27 -1.34 0.00 0.00 175.22 174.16 5hoh n ASN 81 N -0.38 1.73 0.29 1.98 0.23 -0.91 -0.44 115.26 117.76 5hoh n ASN 81 Ca -0.05 -1.47 0.19 0.00 -0.53 0.00 0.00 54.58 52.72 5hoh n ASN 81 Cb 0.64 0.02 0.93 0.00 -2.08 0.00 0.00 39.78 39.29 5hoh n ASN 81 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 5hoh h GLU 82 N 0.00 0.00 -0.11 -3.83 4.39 -1.85 -1.67 114.58 111.50 5hoh h GLU 82 Ca -0.09 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.61 5hoh h GLU 82 Cb 0.30 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.95 5hoh h GLU 82 CO 0.14 0.00 0.00 0.09 -1.16 0.00 0.00 179.01 178.08 5hoh n ASN 83 N -3.00 1.63 -2.65 1.42 3.02 -1.26 -4.91 115.26 109.51 5hoh n ASN 83 Ca -0.01 -1.63 -0.19 0.00 -0.03 0.00 0.00 54.58 52.71 5hoh n ASN 83 Cb 0.18 -0.07 0.03 0.00 -0.61 0.00 0.00 39.78 39.31 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 0.28 -5.49 -4.86 6.41 5.15 -0.63 -5.00 115.26 111.12 5hoh n ASN 84 Ca 0.17 -0.27 -0.37 0.00 -0.60 0.00 0.00 54.58 53.52 5hoh n ASN 84 Cb 0.34 -4.30 -0.06 0.00 -0.53 0.00 0.00 39.78 35.23 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 -5.58 3.69 -0.25 1.20 -0.21 -1.26 -4.89 119.66 112.35 5hoh s GLN 85 Ca 0.28 0.13 -0.29 0.00 0.02 0.00 0.00 55.36 55.50 5hoh s GLN 85 Cb -0.12 -3.18 0.00 0.00 1.00 0.00 0.00 33.01 30.71 5hoh s GLN 85 CO 0.35 0.71 1.21 -1.17 -2.12 0.00 0.00 175.29 174.27 5hoh s LEU 86 N -1.21 4.01 -0.05 2.90 2.96 -1.26 -2.15 118.68 123.88 5hoh s LEU 86 Ca 0.22 1.35 -0.12 0.00 -0.22 0.00 0.00 54.13 55.36 5hoh s LEU 86 Cb -0.14 -3.54 -0.31 0.00 0.50 0.00 0.00 46.19 42.70 5hoh s LEU 86 CO 0.11 -0.89 0.67 0.00 -1.32 0.00 0.00 176.35 174.91 5hoh h ALA 87 N 8.50 0.14 0.00 5.97 0.00 -0.81 -3.46 119.26 129.60 5hoh h ALA 87 Ca -0.24 -1.12 0.00 0.00 0.00 0.00 0.00 54.91 53.55 5hoh h ALA 87 Cb 1.09 0.45 0.00 0.00 0.00 0.00 0.00 17.79 19.33 5hoh h ALA 87 CO 1.01 0.98 0.00 0.41 0.00 0.00 0.00 179.25 181.65 5hoh n GLY 88 N 1.85 -0.07 3.04 0.00 0.00 -1.09 -4.67 105.19 104.24 5hoh n GLY 88 Ca -0.25 -1.04 -0.31 0.00 0.00 0.00 0.00 46.02 44.42 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 1.78 0.35 1.61 1.01 -1.26 -0.29 120.40 121.61 5hoh s VAL 89 Ca 0.00 -0.94 0.09 0.00 0.00 0.00 0.00 61.98 61.13 5hoh s VAL 89 Cb 0.00 -1.74 -0.07 0.00 0.00 0.00 0.00 36.38 34.58 5hoh s VAL 89 CO 0.00 0.33 -0.07 0.27 0.00 0.00 0.00 175.10 175.63 5hoh s ILE 90 N 1.37 2.26 0.08 2.22 -4.36 -0.33 -1.10 121.20 121.33 5hoh s ILE 90 Ca 0.01 -2.15 -0.14 0.00 -0.26 0.00 0.00 60.65 58.11 5hoh s ILE 90 Cb -0.15 -2.71 0.02 0.00 1.25 0.00 0.00 42.46 40.88 5hoh s ILE 90 CO -0.10 -0.18 0.32 0.28 0.24 0.00 0.00 174.94 175.50 5hoh s THR 91 N -2.61 0.09 -0.41 8.37 -1.32 -0.49 -0.88 115.64 118.39 5hoh s THR 91 Ca 0.33 -0.74 0.23 0.00 -1.21 0.00 0.00 61.69 60.31 5hoh s THR 91 Cb 0.03 -1.10 0.06 0.00 -1.51 0.00 0.00 72.50 69.99 5hoh s THR 91 CO 0.17 -0.41 1.22 0.45 -2.21 0.00 0.00 174.62 173.85 5hoh h HIS 92 N 2.84 0.00 -2.52 9.09 3.86 -1.40 -1.01 115.15 126.01 5hoh h HIS 92 Ca -0.33 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.34 5hoh h HIS 92 Cb 1.22 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.70 5hoh h HIS 92 CO 0.40 0.00 1.13 0.00 0.86 0.00 0.00 177.93 180.32 5hoh s ALA 93 N -3.27 3.63 0.00 2.45 0.00 -1.26 -1.54 121.76 121.77 5hoh s ALA 93 Ca 0.03 1.18 0.00 0.00 0.00 0.00 0.00 51.96 53.17 5hoh s ALA 93 Cb 0.10 -3.78 0.00 0.00 0.00 0.00 0.00 23.12 19.45 5hoh s ALA 93 CO 0.75 -1.40 0.00 0.41 0.00 0.00 0.00 175.76 175.52 5hoh n GLY 94 N 4.28 0.81 3.80 0.00 0.00 -1.26 -4.67 105.19 108.13 5hoh n GLY 94 Ca 0.18 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.98 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 -2.47 3.62 0.19 4.61 0.00 -0.59 -5.02 121.76 122.11 5hoh s ALA 95 Ca 0.00 -1.62 0.05 0.00 0.00 0.00 0.00 51.96 50.39 5hoh s ALA 95 Cb 0.00 -1.08 -0.04 0.00 0.00 0.00 0.00 23.12 22.00 5hoh s ALA 95 CO 0.00 0.12 0.19 -1.54 0.00 0.00 0.00 175.76 174.53 5hoh s SER 96 N -3.88 5.71 0.80 0.00 1.04 -1.26 -4.93 113.70 111.16 5hoh s SER 96 Ca 0.37 -0.10 0.00 0.00 0.48 0.00 0.00 55.95 56.70 5hoh s SER 96 Cb -0.06 -1.54 0.00 0.00 0.10 0.00 0.00 66.02 64.53 5hoh s SER 96 CO 0.25 0.03 0.00 0.61 0.98 0.00 0.00 173.24 175.10 5hoh n GLY 97 N -0.68 2.37 2.17 7.32 0.00 -1.26 -1.92 105.19 113.19 5hoh n GLY 97 Ca -0.08 -0.39 -0.20 0.00 0.00 0.00 0.00 46.02 45.35 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 -0.22 3.94 -4.90 1.61 5.15 -1.26 -4.97 115.26 114.60 5hoh n ASN 98 Ca 0.00 -3.50 -0.28 0.00 -0.60 0.00 0.00 54.58 50.20 5hoh n ASN 98 Cb 0.00 -0.82 -0.00 0.00 -0.53 0.00 0.00 39.78 38.43 5hoh n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 5hoh s ASN 99 N -1.19 6.28 0.22 1.20 0.01 -0.81 -5.09 114.94 115.56 5hoh s ASN 99 Ca 0.55 0.94 0.11 0.00 -0.71 0.00 0.00 52.86 53.75 5hoh s ASN 99 Cb 0.46 -2.25 -0.04 0.00 0.41 0.00 0.00 41.25 39.83 5hoh s ASN 99 CO 0.11 -0.56 -0.16 -0.36 -1.51 0.00 0.00 177.10 174.63 5hoh s PHE 100 N -2.70 2.44 0.07 2.20 0.08 -1.26 -4.54 117.98 114.28 5hoh s PHE 100 Ca 0.48 -0.30 0.06 0.00 0.12 0.00 0.00 56.93 57.29 5hoh s PHE 100 Cb -0.10 -1.15 -0.03 0.00 -0.57 0.00 0.00 43.02 41.17 5hoh s PHE 100 CO 0.44 0.57 -0.16 0.14 -0.10 0.00 0.00 175.22 176.11 5hoh s VAL 101 N -1.97 1.25 0.38 -0.44 -7.23 -0.38 -4.96 120.40 107.05 5hoh s VAL 101 Ca 0.26 -1.32 -0.24 0.00 -1.81 0.00 0.00 61.98 58.87 5hoh s VAL 101 Cb -0.07 -1.18 -0.10 0.00 0.56 0.00 0.00 36.38 35.59 5hoh s VAL 101 CO 0.14 -0.15 0.98 -0.70 -0.31 0.00 0.00 175.10 175.06 5hoh s GLU 102 N -1.69 4.33 0.07 4.82 2.12 -1.26 -1.39 118.70 125.69 5hoh s GLU 102 Ca 0.00 1.33 -0.23 0.00 0.36 0.00 0.00 54.97 56.43 5hoh s GLU 102 Cb -0.10 -2.53 -0.06 0.00 0.26 0.00 0.00 34.13 31.70 5hoh s GLU 102 CO 0.03 0.04 0.69 0.00 -0.54 0.00 0.00 175.26 175.47