#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hoh h ASP 3 N 8.62 0.30 -3.47 0.00 3.32 -1.11 -3.43 116.42 120.65 2hoh h ASP 3 Ca -0.07 -0.20 -0.40 0.00 0.02 0.00 0.00 57.03 56.38 2hoh h ASP 3 Cb 1.06 -0.09 -0.34 0.00 0.22 0.00 0.00 39.33 40.18 2hoh h ASP 3 CO 0.98 0.91 -0.77 -0.31 -1.72 0.00 0.00 179.24 178.33 2hoh s TYR 4 N -3.58 0.72 -0.23 4.55 2.02 -0.23 -4.92 117.35 115.67 2hoh s TYR 4 Ca -0.04 -0.19 -0.01 0.00 -0.37 0.00 0.00 57.07 56.45 2hoh s TYR 4 Cb 0.11 -0.64 0.02 0.00 -0.40 0.00 0.00 41.96 41.05 2hoh s TYR 4 CO 0.81 -0.18 -0.08 0.99 -1.57 0.00 0.00 175.55 175.52 2hoh s THR 5 N 0.89 2.80 -0.55 -0.71 2.01 0.43 -0.14 115.64 120.37 2hoh s THR 5 Ca -0.11 -0.95 -0.06 0.00 0.31 0.00 0.00 61.69 60.88 2hoh s THR 5 Cb -0.14 -2.37 0.14 0.00 0.01 0.00 0.00 72.50 70.14 2hoh s THR 5 CO 0.00 0.28 0.39 0.00 -0.69 0.00 0.00 174.62 174.60 2hoh n GLY 7 N 4.19 1.15 0.11 0.00 0.00 -1.26 -0.87 105.19 108.50 2hoh n GLY 7 Ca 0.02 0.29 0.06 0.00 0.00 0.00 0.00 46.02 46.38 2hoh n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2hoh n SER 8 N 8.57 0.86 -4.69 1.61 3.41 -1.26 -4.98 113.62 117.14 2hoh n SER 8 Ca 0.00 -0.93 -0.42 0.00 -0.26 0.00 0.00 58.87 57.26 2hoh n SER 8 Cb 0.00 0.79 -0.03 0.00 -0.26 0.00 0.00 64.21 64.71 2hoh n SER 8 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2hoh s ALA 9 N -1.85 3.39 -0.29 7.33 0.00 -0.05 -5.03 121.76 125.26 2hoh s ALA 9 Ca 0.07 0.50 -0.08 0.00 0.00 0.00 0.00 51.96 52.45 2hoh s ALA 9 Cb 0.09 -3.44 -0.01 0.00 0.00 0.00 0.00 23.12 19.76 2hoh s ALA 9 CO 0.40 -0.57 0.11 0.00 0.00 0.00 0.00 175.76 175.69 2hoh s TYR 11 N 1.58 2.42 0.44 0.00 2.02 0.80 -4.99 117.35 119.62 2hoh s TYR 11 Ca 0.05 -0.37 0.05 0.00 -0.37 0.00 0.00 57.07 56.43 2hoh s TYR 11 Cb -0.16 -1.53 0.01 0.00 -0.40 0.00 0.00 41.96 39.88 2hoh s TYR 11 CO 0.04 0.02 0.61 -1.54 -1.57 0.00 0.00 175.55 173.11 2hoh s SER 12 N -0.65 5.65 0.36 2.29 1.04 -1.26 -0.48 113.70 120.65 2hoh s SER 12 Ca 0.10 -0.21 0.03 0.00 0.48 0.00 0.00 55.95 56.36 2hoh s SER 12 Cb -0.10 -0.91 0.67 0.00 0.10 0.00 0.00 66.02 65.78 2hoh s SER 12 CO -0.01 -0.78 2.01 0.28 0.98 0.00 0.00 173.24 175.72 2hoh h SER 13 N 0.53 0.66 -0.73 7.02 0.02 -1.95 -1.97 113.55 117.13 2hoh h SER 13 Ca -0.42 -0.03 -0.06 0.00 -0.84 0.00 0.00 61.79 60.44 2hoh h SER 13 Cb 1.28 -0.17 -0.03 0.00 0.14 0.00 0.00 62.40 63.62 2hoh h SER 13 CO 0.49 0.50 0.21 0.28 -1.14 0.00 0.00 176.83 177.17 2hoh h SER 14 N 0.78 1.07 -0.41 3.07 0.02 -1.98 -0.74 113.55 115.36 2hoh h SER 14 Ca 0.21 -0.22 -0.01 0.00 -0.84 0.00 0.00 61.79 60.93 2hoh h SER 14 Cb -0.06 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.18 2hoh h SER 14 CO -0.04 1.01 0.22 0.44 -1.14 0.00 0.00 176.83 177.32 2hoh h ASP 15 N 1.08 0.51 -0.61 3.07 3.32 -1.76 -1.53 116.42 120.50 2hoh h ASP 15 Ca 0.23 -0.09 -0.07 0.00 0.02 0.00 0.00 57.03 57.13 2hoh h ASP 15 Cb 0.33 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 39.73 2hoh h ASP 15 CO -0.00 0.45 0.12 0.58 -1.72 0.00 0.00 179.24 178.66 2hoh h VAL 16 N 0.53 1.26 -0.73 -1.35 2.07 -1.20 -1.78 116.25 115.04 2hoh h VAL 16 Ca 0.14 -0.97 -0.05 0.00 0.82 0.00 0.00 66.70 66.64 2hoh h VAL 16 Cb 0.05 0.70 -0.03 0.00 -1.52 0.00 0.00 31.29 30.50 2hoh h VAL 16 CO -0.02 0.36 0.27 0.28 0.02 0.00 0.00 177.57 178.48 2hoh h SER 17 N 0.91 1.03 -0.08 0.57 0.02 -0.98 0.00 113.55 115.03 2hoh h SER 17 Ca 0.19 -0.19 -0.01 0.00 -0.84 0.00 0.00 61.79 60.94 2hoh h SER 17 Cb 0.40 -0.27 -0.00 0.00 0.14 0.00 0.00 62.40 62.67 2hoh h SER 17 CO 0.01 0.94 -0.00 0.74 -1.14 0.00 0.00 176.83 177.38 2hoh h THR 18 N 1.06 1.25 -0.26 -2.27 2.02 -1.10 -1.65 112.91 111.97 2hoh h THR 18 Ca 0.24 -0.80 0.02 0.00 0.77 0.00 0.00 66.41 66.64 2hoh h THR 18 Cb 0.25 1.63 -0.02 0.00 -1.74 0.00 0.00 68.15 68.27 2hoh h THR 18 CO -0.01 0.22 0.12 0.00 0.37 0.00 0.00 175.52 176.21 2hoh h ALA 19 N 0.72 0.30 -0.48 6.16 0.00 -1.17 -2.34 119.26 122.46 2hoh h ALA 19 Ca 0.02 0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.96 2hoh h ALA 19 Cb 0.35 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 2hoh h ALA 19 CO 0.00 -0.28 0.29 0.37 0.00 0.00 0.00 179.25 179.63 2hoh h GLN 20 N 0.25 0.57 -0.86 0.00 4.15 -0.95 -1.45 115.11 116.82 2hoh h GLN 20 Ca 0.11 -0.03 0.01 0.00 0.77 0.00 0.00 58.65 59.50 2hoh h GLN 20 Cb 0.04 -0.13 -0.04 0.00 0.21 0.00 0.00 27.48 27.56 2hoh h GLN 20 CO -0.08 0.38 0.57 0.00 -1.93 0.00 0.00 178.83 177.76 2hoh h ALA 21 N 1.20 1.09 -0.30 3.38 0.00 -1.09 0.30 119.26 123.85 2hoh h ALA 21 Ca 0.19 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 2hoh h ALA 21 Cb -0.00 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.43 2hoh h ALA 21 CO -0.08 0.49 0.03 0.00 0.00 0.00 0.00 179.25 179.69 2hoh h ALA 22 N 1.32 0.40 -0.35 0.00 0.00 -1.14 -1.69 119.26 117.80 2hoh h ALA 22 Ca 0.32 -0.21 -0.04 0.00 0.00 0.00 0.00 54.91 54.97 2hoh h ALA 22 Cb -0.13 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.54 2hoh h ALA 22 CO -0.07 0.11 0.05 0.78 0.00 0.00 0.00 179.25 180.13 2hoh h GLY 23 N 0.32 0.63 1.02 0.00 0.00 -0.82 -2.94 103.07 101.29 2hoh h GLY 23 Ca 0.09 -0.43 -0.04 0.00 0.00 0.00 0.00 47.33 46.95 2hoh h GLY 23 CO 0.01 0.40 0.25 -1.82 0.00 0.00 0.00 176.54 175.38 2hoh h TYR 24 N 0.42 1.02 -0.59 5.60 3.20 -0.38 -2.13 116.97 124.11 2hoh h TYR 24 Ca 0.11 -0.08 0.07 0.00 3.14 0.00 0.00 58.73 61.97 2hoh h TYR 24 Cb 0.37 -0.30 -0.06 0.00 1.54 0.00 0.00 36.73 38.27 2hoh h TYR 24 CO 0.03 0.80 0.27 -0.22 -1.64 0.00 0.00 178.16 177.40 2hoh h LYS 25 N 0.94 0.48 -0.34 1.82 1.63 -1.26 0.83 116.57 120.67 2hoh h LYS 25 Ca 0.22 -0.03 -0.04 0.00 -0.85 0.00 0.00 60.65 59.95 2hoh h LYS 25 Cb 0.22 -0.11 -0.01 0.00 -0.60 0.00 0.00 32.23 31.73 2hoh h LYS 25 CO -0.02 0.31 0.06 -0.07 -3.45 0.00 0.00 179.45 176.29 2hoh h LEU 26 N 0.49 0.53 -0.58 5.20 3.38 -1.32 -2.45 115.31 120.56 2hoh h LEU 26 Ca 0.28 -0.25 0.02 0.00 0.09 0.00 0.00 57.88 58.03 2hoh h LEU 26 Cb 0.28 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 40.85 2hoh h LEU 26 CO -0.24 0.65 0.36 -0.74 0.09 0.00 0.00 178.44 178.55 2hoh h HIS 27 N 0.39 0.67 -0.44 1.13 2.76 -0.85 -0.07 115.15 118.75 2hoh h HIS 27 Ca 0.10 0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.28 2hoh h HIS 27 Cb 0.33 -0.22 -0.02 0.00 1.55 0.00 0.00 27.41 29.06 2hoh h HIS 27 CO 0.02 0.38 0.20 1.49 -1.30 0.00 0.00 177.93 178.73 2hoh h GLU 28 N 0.71 0.61 0.00 5.26 4.81 -0.75 -2.17 114.58 123.05 2hoh h GLU 28 Ca 0.23 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.39 2hoh h GLU 28 Cb 0.01 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.27 2hoh h GLU 28 CO -0.10 0.48 -0.18 -0.25 -0.73 0.00 0.00 179.01 178.24 2hoh n ASP 29 N -4.39 0.68 0.00 1.04 8.00 -0.83 -4.93 116.55 116.11 2hoh n ASP 29 Ca 0.03 0.41 0.00 0.00 0.71 0.00 0.00 54.79 55.95 2hoh n ASP 29 Cb 0.13 -0.47 0.00 0.00 -0.02 0.00 0.00 41.12 40.76 2hoh n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2hoh n GLY 30 N 1.35 0.47 3.72 0.44 0.00 -0.33 -5.06 105.19 105.78 2hoh n GLY 30 Ca 0.05 -0.92 -0.28 0.00 0.00 0.00 0.00 46.02 44.88 2hoh n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2hoh s GLU 31 N -2.76 2.62 0.11 1.61 2.02 -0.19 -5.02 118.70 117.09 2hoh s GLU 31 Ca 0.00 -0.94 -0.00 0.00 0.02 0.00 0.00 54.97 54.04 2hoh s GLU 31 Cb 0.00 -2.51 -0.04 0.00 0.10 0.00 0.00 34.13 31.68 2hoh s GLU 31 CO 0.00 0.49 0.01 0.95 0.02 0.00 0.00 175.26 176.73 2hoh s THR 32 N -1.61 0.27 0.03 3.63 -4.23 -1.26 -4.14 115.64 108.32 2hoh s THR 32 Ca 0.28 -1.89 -0.04 0.00 -1.18 0.00 0.00 61.69 58.86 2hoh s THR 32 Cb -0.10 -1.85 -0.01 0.00 1.34 0.00 0.00 72.50 71.87 2hoh s THR 32 CO 0.20 -0.68 0.06 0.68 -0.54 0.00 0.00 174.62 174.34 2hoh s VAL 33 N -3.91 0.13 0.00 2.29 -7.23 0.46 -4.87 120.40 107.26 2hoh s VAL 33 Ca 0.17 -1.06 0.00 0.00 -1.81 0.00 0.00 61.98 59.28 2hoh s VAL 33 Cb 0.07 -0.72 0.00 0.00 0.56 0.00 0.00 36.38 36.29 2hoh s VAL 33 CO -0.02 -0.58 0.00 0.61 -0.31 0.00 0.00 175.10 174.79 2hoh n GLY 34 N 1.02 -0.98 0.23 2.32 0.00 -1.26 -1.17 105.19 105.36 2hoh n GLY 34 Ca -0.20 -1.64 0.16 0.00 0.00 0.00 0.00 46.02 44.34 2hoh n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2hoh h SER 35 N 0.00 0.00 -0.63 1.61 4.64 -1.88 -2.67 113.55 114.62 2hoh h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2hoh h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 2hoh h SER 35 CO 0.00 0.00 0.00 0.59 -0.87 0.00 0.00 176.83 176.55 2hoh n ASN 36 N -2.79 4.25 -3.64 4.97 3.02 -1.26 -5.01 115.26 114.81 2hoh n ASN 36 Ca 0.01 -2.27 -0.26 0.00 -0.03 0.00 0.00 54.58 52.02 2hoh n ASN 36 Cb 0.25 -0.51 0.03 0.00 -0.61 0.00 0.00 39.78 38.93 2hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 2hoh n SER 37 N 1.16 -5.53 -4.80 6.41 7.64 -1.01 -4.76 113.62 112.74 2hoh n SER 37 Ca 0.24 -0.88 -0.37 0.00 1.01 0.00 0.00 58.87 58.86 2hoh n SER 37 Cb 0.75 -3.16 -0.06 0.00 -1.01 0.00 0.00 64.21 60.73 2hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 2hoh s TYR 38 N -3.29 3.75 0.20 1.43 2.02 -0.31 -3.32 117.35 117.82 2hoh s TYR 38 Ca 0.30 1.55 -0.27 0.00 -0.37 0.00 0.00 57.07 58.28 2hoh s TYR 38 Cb -0.12 -2.73 -0.08 0.00 -0.40 0.00 0.00 41.96 38.63 2hoh s TYR 38 CO 0.86 0.37 0.83 -1.25 -1.57 0.00 0.00 175.55 174.80 2hoh s PRO 39 N -1.71 4.66 0.23 -1.71 0.04 -1.26 -0.40 135.00 134.85 2hoh s PRO 39 Ca 0.42 1.26 0.10 0.00 0.04 0.00 0.00 61.00 62.82 2hoh s PRO 39 Cb -0.19 -3.24 -0.05 0.00 0.04 0.00 0.00 34.50 31.06 2hoh s PRO 39 CO 0.23 0.54 -0.18 -3.38 0.04 0.00 0.00 177.00 174.26 2hoh s HIS 40 N -1.18 2.02 0.27 0.56 -3.43 -1.13 -4.92 115.29 107.48 2hoh s HIS 40 Ca 0.38 -0.44 -0.30 0.00 -0.80 0.00 0.00 55.06 53.90 2hoh s HIS 40 Cb -0.24 -0.91 -0.13 0.00 -1.43 0.00 0.00 32.58 29.87 2hoh s HIS 40 CO 0.28 0.53 1.35 1.63 -2.00 0.00 0.00 174.74 176.52 2hoh n LYS 41 N -0.38 2.01 -3.99 -0.38 5.02 -1.26 -1.22 118.16 117.96 2hoh n LYS 41 Ca -0.07 0.71 -0.34 0.00 -2.02 0.00 0.00 58.31 56.59 2hoh n LYS 41 Cb 0.60 -2.33 -0.14 0.00 -0.02 0.00 0.00 35.03 33.13 2hoh n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 2hoh s TYR 42 N -0.43 3.18 -1.28 2.13 5.04 -0.34 -4.73 117.35 120.92 2hoh s TYR 42 Ca 0.64 -1.91 0.30 0.00 -2.44 0.00 0.00 57.07 53.65 2hoh s TYR 42 Cb -0.63 -2.02 1.42 0.00 0.35 0.00 0.00 41.96 41.08 2hoh s TYR 42 CO 0.54 -0.81 2.01 0.09 -1.34 0.00 0.00 175.55 176.04 2hoh n ASN 43 N 4.57 0.01 -2.43 4.32 3.02 -1.26 -4.17 115.26 119.32 2hoh n ASN 43 Ca -0.15 0.08 -0.12 0.00 -0.03 0.00 0.00 54.58 54.36 2hoh n ASN 43 Cb 0.44 -0.36 0.05 0.00 -0.61 0.00 0.00 39.78 39.31 2hoh n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 2hoh n ASN 44 N -1.36 -3.09 0.23 6.41 5.15 -1.26 -4.93 115.26 116.41 2hoh n ASN 44 Ca 0.12 -0.35 0.07 0.00 -0.60 0.00 0.00 54.58 53.81 2hoh n ASN 44 Cb 0.28 -3.27 0.55 0.00 -0.53 0.00 0.00 39.78 36.80 2hoh n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 2hoh h TYR 45 N -1.35 0.00 0.00 1.20 0.05 -2.00 -1.40 116.97 113.47 2hoh h TYR 45 Ca -0.35 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.43 2hoh h TYR 45 Cb 1.21 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.95 2hoh h TYR 45 CO 0.28 0.16 0.00 0.93 -1.05 0.00 0.00 178.16 178.48 2hoh h GLU 46 N 0.00 0.00 -3.37 4.88 3.07 -1.94 -3.48 114.58 113.74 2hoh h GLU 46 Ca -0.00 0.00 -0.19 0.00 -0.50 0.00 0.00 59.36 58.66 2hoh h GLU 46 Cb 0.30 0.00 0.07 0.00 -0.84 0.00 0.00 28.75 28.27 2hoh h GLU 46 CO 0.02 0.00 -0.33 0.41 -1.40 0.00 0.00 179.01 177.71 2hoh n GLY 47 N 0.57 0.22 3.76 -3.84 0.00 -0.53 -4.98 105.19 100.39 2hoh n GLY 47 Ca 0.03 -0.22 -0.41 0.00 0.00 0.00 0.00 46.02 45.42 2hoh n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2hoh s PHE 48 N -3.16 3.19 -1.39 1.61 0.08 -1.26 -4.90 117.98 112.15 2hoh s PHE 48 Ca 0.28 1.41 -0.10 0.00 0.12 0.00 0.00 56.93 58.65 2hoh s PHE 48 Cb -0.12 -3.60 0.08 0.00 -0.57 0.00 0.00 43.02 38.81 2hoh s PHE 48 CO 0.36 -1.66 2.25 -0.25 -0.10 0.00 0.00 175.22 175.82 2hoh n ASP 49 N 1.31 6.05 -4.76 1.36 8.00 -1.26 -4.98 116.55 122.26 2hoh n ASP 49 Ca 0.01 -2.96 -0.41 0.00 0.71 0.00 0.00 54.79 52.14 2hoh n ASP 49 Cb 0.42 -1.51 -0.01 0.00 -0.02 0.00 0.00 41.12 40.00 2hoh n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 2hoh s PHE 50 N 1.01 2.77 -1.57 1.24 0.08 -1.26 -4.91 117.98 115.34 2hoh s PHE 50 Ca 0.49 1.08 0.30 0.00 0.12 0.00 0.00 56.93 58.92 2hoh s PHE 50 Cb 0.14 -3.95 1.52 0.00 -0.57 0.00 0.00 43.02 40.16 2hoh s PHE 50 CO -0.05 -2.93 2.04 -1.13 -0.10 0.00 0.00 175.22 173.05 2hoh n SER 51 N 1.28 0.11 -4.57 1.36 3.41 -1.26 -4.82 113.62 109.12 2hoh n SER 51 Ca 0.04 -0.38 -0.25 0.00 -0.26 0.00 0.00 58.87 58.02 2hoh n SER 51 Cb 0.39 -0.19 -0.09 0.00 -0.26 0.00 0.00 64.21 64.06 2hoh n SER 51 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 2hoh s VAL 52 N -2.46 3.12 0.53 -3.33 -7.23 -1.26 -5.13 120.40 104.64 2hoh s VAL 52 Ca 0.32 -1.93 -0.16 0.00 -1.81 0.00 0.00 61.98 58.40 2hoh s VAL 52 Cb 0.21 -2.61 -0.07 0.00 0.56 0.00 0.00 36.38 34.46 2hoh s VAL 52 CO 0.45 -0.28 0.99 -0.44 -0.31 0.00 0.00 175.10 175.52 2hoh s SER 53 N -3.31 6.53 0.87 4.85 0.01 -1.26 -5.05 113.70 116.34 2hoh s SER 53 Ca 0.28 1.57 -0.13 0.00 1.31 0.00 0.00 55.95 58.98 2hoh s SER 53 Cb -0.07 -2.51 0.12 0.00 0.21 0.00 0.00 66.02 63.77 2hoh s SER 53 CO 0.17 -0.65 1.20 -0.94 0.41 0.00 0.00 173.24 173.42 2hoh s SER 54 N -3.18 3.95 0.38 2.44 1.04 -1.26 -4.70 113.70 112.37 2hoh s SER 54 Ca 0.59 0.72 -0.26 0.00 0.48 0.00 0.00 55.95 57.48 2hoh s SER 54 Cb -0.10 -1.14 -0.09 0.00 0.10 0.00 0.00 66.02 64.79 2hoh s SER 54 CO 0.34 -2.25 1.19 -2.16 0.98 0.00 0.00 173.24 171.34 2hoh s PRO 55 N -5.57 4.16 0.14 4.02 0.04 -1.26 -4.88 135.00 131.65 2hoh s PRO 55 Ca 0.65 1.91 0.04 0.00 0.04 0.00 0.00 61.00 63.63 2hoh s PRO 55 Cb -0.10 -2.80 -0.04 0.00 0.04 0.00 0.00 34.50 31.60 2hoh s PRO 55 CO 0.51 -0.25 0.19 0.71 0.04 0.00 0.00 177.00 178.19 2hoh s TYR 56 N -1.34 3.29 -0.00 0.56 2.02 -1.26 -2.98 117.35 117.65 2hoh s TYR 56 Ca 0.54 0.06 0.00 0.00 -0.37 0.00 0.00 57.07 57.30 2hoh s TYR 56 Cb -0.33 -1.59 0.00 0.00 -0.40 0.00 0.00 41.96 39.64 2hoh s TYR 56 CO 0.42 0.52 -0.01 0.71 -1.57 0.00 0.00 175.55 175.62 2hoh s TYR 57 N -1.69 0.07 -0.10 2.71 2.02 -0.11 -1.20 117.35 119.05 2hoh s TYR 57 Ca 0.32 -0.01 -0.04 0.00 -0.37 0.00 0.00 57.07 56.97 2hoh s TYR 57 Cb -0.11 -0.05 -0.04 0.00 -0.40 0.00 0.00 41.96 41.36 2hoh s TYR 57 CO 0.25 -0.01 0.09 -1.83 -1.57 0.00 0.00 175.55 172.48 2hoh s GLU 58 N 0.04 3.24 -0.02 -0.62 -1.05 -0.36 -1.79 118.70 118.15 2hoh s GLU 58 Ca -0.00 -0.26 0.01 0.00 -0.15 0.00 0.00 54.97 54.56 2hoh s GLU 58 Cb -0.01 -3.02 0.02 0.00 -0.44 0.00 0.00 34.13 30.68 2hoh s GLU 58 CO -0.00 0.74 -0.01 -0.46 0.95 0.00 0.00 175.26 176.47 2hoh s TRP 59 N -1.00 0.36 0.26 4.83 -0.11 -0.42 -2.83 118.94 120.03 2hoh s TRP 59 Ca 0.15 -0.04 -0.30 0.00 1.22 0.00 0.00 56.10 57.14 2hoh s TRP 59 Cb -0.12 -0.39 -0.10 0.00 -1.50 0.00 0.00 33.47 31.36 2hoh s TRP 59 CO 0.05 -0.11 1.39 -2.14 -4.62 0.00 0.00 176.95 171.52 2hoh s PRO 60 N 0.75 4.31 -0.14 5.86 0.02 -1.26 -0.29 135.00 144.25 2hoh s PRO 60 Ca -0.08 2.24 0.00 0.00 0.02 0.00 0.00 61.00 63.19 2hoh s PRO 60 Cb -0.11 -3.11 -0.01 0.00 0.02 0.00 0.00 34.50 31.29 2hoh s PRO 60 CO -0.01 -0.34 -0.14 -1.50 -0.33 0.00 0.00 177.00 174.68 2hoh s ILE 61 N -0.25 2.85 -0.13 2.83 2.07 -0.85 -4.51 121.20 123.21 2hoh s ILE 61 Ca 0.56 -0.72 -0.13 0.00 -1.41 0.00 0.00 60.65 58.95 2hoh s ILE 61 Cb -0.40 -2.20 -0.05 0.00 0.13 0.00 0.00 42.46 39.94 2hoh s ILE 61 CO 0.45 0.52 0.29 -0.76 -1.91 0.00 0.00 174.94 173.53 2hoh s LEU 62 N 0.56 4.29 0.60 8.50 1.43 -1.26 -4.41 118.68 128.39 2hoh s LEU 62 Ca -0.09 0.57 0.35 0.00 -1.03 0.00 0.00 54.13 53.93 2hoh s LEU 62 Cb -0.16 -2.37 1.95 0.00 0.03 0.00 0.00 46.19 45.64 2hoh s LEU 62 CO 0.04 0.16 2.25 0.77 0.23 0.00 0.00 176.35 179.80 2hoh h SER 63 N 6.21 0.00 0.87 2.29 4.64 -1.95 -1.53 113.55 124.08 2hoh h SER 63 Ca -0.44 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 2hoh h SER 63 Cb 1.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.27 2hoh h SER 63 CO 0.72 0.02 0.00 -1.54 -0.87 0.00 0.00 176.83 175.16 2hoh n SER 64 N -3.48 0.21 0.00 4.97 3.41 -1.26 -4.88 113.62 112.59 2hoh n SER 64 Ca -0.03 0.53 0.00 0.00 -0.26 0.00 0.00 58.87 59.12 2hoh n SER 64 Cb 0.12 -0.58 0.00 0.00 -0.26 0.00 0.00 64.21 63.49 2hoh n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2hoh n GLY 65 N 0.77 1.43 3.79 5.00 0.00 -0.57 -5.04 105.19 110.57 2hoh n GLY 65 Ca 0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.73 2hoh n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2hoh s ASP 66 N -2.29 6.09 0.01 1.61 1.01 -1.26 -4.99 116.67 116.86 2hoh s ASP 66 Ca 0.00 1.99 -0.26 0.00 0.71 0.00 0.00 52.55 54.99 2hoh s ASP 66 Cb 0.00 -2.56 -0.05 0.00 1.01 0.00 0.00 42.92 41.32 2hoh s ASP 66 CO 0.00 -0.96 0.80 -0.69 0.21 0.00 0.00 175.17 174.53 2hoh s VAL 67 N -1.97 4.83 0.13 -1.27 1.01 -1.26 -4.16 120.40 117.71 2hoh s VAL 67 Ca 0.68 1.69 -0.34 0.00 0.00 0.00 0.00 61.98 64.01 2hoh s VAL 67 Cb -0.18 -4.15 -0.14 0.00 0.00 0.00 0.00 36.38 31.91 2hoh s VAL 67 CO 0.24 0.29 1.61 0.00 0.00 0.00 0.00 175.10 177.24 2hoh n TYR 68 N 3.28 2.29 -0.48 5.22 9.36 -1.26 -4.89 117.16 130.67 2hoh n TYR 68 Ca -0.00 0.23 0.00 0.00 3.32 0.00 0.00 57.90 61.45 2hoh n TYR 68 Cb 0.51 -2.56 0.00 0.00 -0.63 0.00 0.00 39.34 36.66 2hoh n TYR 68 CO 0.00 0.00 0.00 0.45 0.22 0.00 0.00 176.86 177.53 2hoh n SER 69 N 3.78 0.68 0.00 2.98 2.88 -1.26 -5.03 113.62 117.65 2hoh n SER 69 Ca 0.18 -1.16 0.00 0.00 -1.33 0.00 0.00 58.87 56.56 2hoh n SER 69 Cb 0.29 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.75 2hoh n SER 69 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2hoh n GLY 70 N -0.08 0.66 0.00 0.46 0.00 -1.26 -4.81 105.19 100.16 2hoh n GLY 70 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2hoh n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2hoh n GLY 71 N 0.00 1.02 3.70 -0.02 0.00 -1.26 -4.25 105.19 104.39 2hoh n GLY 71 Ca 0.00 -0.89 -0.42 0.00 0.00 0.00 0.00 46.02 44.71 2hoh n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2hoh s SER 72 N -1.00 7.04 0.34 1.61 0.15 -1.26 -4.82 113.70 115.76 2hoh s SER 72 Ca 0.00 1.99 0.25 0.00 0.70 0.00 0.00 55.95 58.89 2hoh s SER 72 Cb 0.00 -2.57 0.56 0.00 -1.71 0.00 0.00 66.02 62.30 2hoh s SER 72 CO 0.00 -0.53 1.69 1.55 1.20 0.00 0.00 173.24 177.15 2hoh h PRO 73 N 7.05 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 139.13 2hoh h PRO 73 Ca -0.40 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 2hoh h PRO 73 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2hoh h PRO 73 CO 0.84 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.02 2hoh n GLY 74 N 1.16 -1.59 0.07 1.56 0.00 -1.26 -4.49 105.19 100.65 2hoh n GLY 74 Ca 0.05 -1.32 0.08 0.00 0.00 0.00 0.00 46.02 44.82 2hoh n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hoh n ALA 75 N 1.32 2.46 -2.46 4.61 0.00 -1.26 -4.98 120.51 120.20 2hoh n ALA 75 Ca 0.00 -0.50 -0.36 0.00 0.00 0.00 0.00 53.44 52.58 2hoh n ALA 75 Cb 0.00 -0.85 -0.06 0.00 0.00 0.00 0.00 19.45 18.54 2hoh n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2hoh s ASP 76 N -5.09 6.79 0.01 0.00 1.01 -1.26 -1.08 116.67 117.05 2hoh s ASP 76 Ca -0.05 0.97 -0.00 0.00 0.71 0.00 0.00 52.55 54.19 2hoh s ASP 76 Cb 0.11 -2.25 -0.01 0.00 1.01 0.00 0.00 42.92 41.78 2hoh s ASP 76 CO 0.85 0.20 -0.01 -0.13 0.21 0.00 0.00 175.17 176.29 2hoh s ARG 77 N -1.62 0.16 -0.11 8.23 1.81 -0.32 -2.00 118.95 125.11 2hoh s ARG 77 Ca 0.32 -0.32 -0.04 0.00 -1.72 0.00 0.00 55.73 53.97 2hoh s ARG 77 Cb -0.16 0.06 -0.03 0.00 -0.45 0.00 0.00 34.95 34.37 2hoh s ARG 77 CO 0.17 -0.03 0.03 0.14 -0.68 0.00 0.00 175.30 174.93 2hoh s VAL 78 N -0.76 4.53 -0.19 3.52 -7.23 0.60 -1.25 120.40 119.61 2hoh s VAL 78 Ca -0.08 -0.16 -0.03 0.00 -1.81 0.00 0.00 61.98 59.90 2hoh s VAL 78 Cb -0.05 -2.94 -0.01 0.00 0.56 0.00 0.00 36.38 33.93 2hoh s VAL 78 CO -0.01 0.58 -0.06 -0.69 -0.31 0.00 0.00 175.10 174.62 2hoh s VAL 79 N -0.62 3.41 0.16 1.32 1.01 0.52 -1.31 120.40 124.89 2hoh s VAL 79 Ca 0.11 -0.50 0.06 0.00 0.00 0.00 0.00 61.98 61.64 2hoh s VAL 79 Cb -0.12 -2.52 -0.04 0.00 0.00 0.00 0.00 36.38 33.70 2hoh s VAL 79 CO 0.02 0.45 -0.12 0.72 0.00 0.00 0.00 175.10 176.18 2hoh s PHE 80 N 1.11 1.40 0.57 5.22 -0.12 -0.74 -0.53 117.98 124.90 2hoh s PHE 80 Ca 0.01 -0.69 0.09 0.00 -0.05 0.00 0.00 56.93 56.29 2hoh s PHE 80 Cb -0.15 -0.69 0.08 0.00 -0.63 0.00 0.00 43.02 41.63 2hoh s PHE 80 CO -0.01 0.17 0.70 0.54 -0.05 0.00 0.00 175.22 176.58 2hoh s ASN 81 N -3.16 4.97 0.00 1.98 2.20 -0.75 -0.93 114.94 119.24 2hoh s ASN 81 Ca 0.18 -0.96 0.17 0.00 -0.94 0.00 0.00 52.86 51.31 2hoh s ASN 81 Cb 0.01 0.37 0.92 0.00 -2.00 0.00 0.00 41.25 40.55 2hoh s ASN 81 CO 0.03 -1.31 1.48 -1.84 -2.94 0.00 0.00 177.10 172.52 2hoh n GLU 82 N -2.14 0.35 -0.05 3.55 0.28 -1.16 -1.60 120.64 119.86 2hoh n GLU 82 Ca 0.12 0.08 0.12 0.00 -0.16 0.00 0.00 57.16 57.32 2hoh n GLU 82 Cb 0.62 -1.50 0.38 0.00 1.43 0.00 0.00 31.44 32.37 2hoh n GLU 82 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 2hoh n ASN 83 N -1.19 1.96 -2.70 -1.84 3.02 -1.26 -4.92 115.26 108.33 2hoh n ASN 83 Ca 0.10 -1.70 -0.18 0.00 -0.03 0.00 0.00 54.58 52.77 2hoh n ASN 83 Cb 0.11 -0.07 0.05 0.00 -0.61 0.00 0.00 39.78 39.26 2hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 2hoh n ASN 84 N 0.52 -5.24 -4.64 6.41 5.15 -0.63 -5.02 115.26 111.83 2hoh n ASN 84 Ca 0.17 -0.36 -0.33 0.00 -0.60 0.00 0.00 54.58 53.47 2hoh n ASN 84 Cb 0.40 -3.89 -0.10 0.00 -0.53 0.00 0.00 39.78 35.66 2hoh n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 2hoh s GLN 85 N -5.85 2.71 -0.08 1.20 -0.21 -1.26 -4.94 119.66 111.22 2hoh s GLN 85 Ca 0.39 -0.63 -0.30 0.00 0.02 0.00 0.00 55.36 54.85 2hoh s GLN 85 Cb -0.17 -2.60 -0.02 0.00 1.00 0.00 0.00 33.01 31.21 2hoh s GLN 85 CO 0.48 0.63 1.09 -1.17 -2.12 0.00 0.00 175.29 174.20 2hoh s LEU 86 N -1.35 4.26 -0.18 2.90 2.96 -1.26 -1.82 118.68 124.20 2hoh s LEU 86 Ca 0.17 1.65 -0.07 0.00 -0.22 0.00 0.00 54.13 55.66 2hoh s LEU 86 Cb -0.11 -3.56 -0.22 0.00 0.50 0.00 0.00 46.19 42.80 2hoh s LEU 86 CO 0.07 -0.51 0.14 0.00 -1.32 0.00 0.00 176.35 174.74 2hoh n ALA 87 N 5.09 1.04 0.00 5.97 0.00 0.31 -4.88 120.51 128.04 2hoh n ALA 87 Ca 0.10 -0.75 0.00 0.00 0.00 0.00 0.00 53.44 52.79 2hoh n ALA 87 Cb 0.48 -0.46 0.00 0.00 0.00 0.00 0.00 19.45 19.47 2hoh n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2hoh n GLY 88 N 1.94 -0.14 3.08 0.00 0.00 -1.03 -4.72 105.19 104.33 2hoh n GLY 88 Ca -0.37 -1.01 -0.32 0.00 0.00 0.00 0.00 46.02 44.32 2hoh n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2hoh s VAL 89 N -2.00 1.93 0.36 1.61 1.01 -1.26 -0.36 120.40 121.69 2hoh s VAL 89 Ca 0.00 -0.92 0.06 0.00 0.00 0.00 0.00 61.98 61.12 2hoh s VAL 89 Cb 0.00 -1.79 -0.07 0.00 0.00 0.00 0.00 36.38 34.52 2hoh s VAL 89 CO 0.00 0.46 -0.00 0.27 0.00 0.00 0.00 175.10 175.83 2hoh s ILE 90 N 1.33 1.74 -0.01 2.22 -4.36 -0.38 -0.99 121.20 120.75 2hoh s ILE 90 Ca 0.04 -2.05 -0.18 0.00 -0.26 0.00 0.00 60.65 58.20 2hoh s ILE 90 Cb -0.14 -2.81 0.03 0.00 1.25 0.00 0.00 42.46 40.80 2hoh s ILE 90 CO -0.12 -0.07 0.40 0.28 0.24 0.00 0.00 174.94 175.67 2hoh s THR 91 N -2.91 0.05 -0.37 8.37 -1.32 -0.22 -1.17 115.64 118.06 2hoh s THR 91 Ca 0.34 -0.39 0.22 0.00 -1.21 0.00 0.00 61.69 60.65 2hoh s THR 91 Cb 0.08 -0.77 0.26 0.00 -1.51 0.00 0.00 72.50 70.56 2hoh s THR 91 CO 0.16 -0.22 1.52 0.45 -2.21 0.00 0.00 174.62 174.32 2hoh h HIS 92 N 3.51 0.00 -2.39 9.09 3.86 -1.27 -1.40 115.15 126.56 2hoh h HIS 92 Ca -0.29 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.38 2hoh h HIS 92 Cb 1.18 0.00 0.02 0.00 1.06 0.00 0.00 27.41 29.67 2hoh h HIS 92 CO 0.47 0.08 1.22 0.99 0.86 0.00 0.00 177.93 181.55 2hoh s THR 93 N -3.18 2.99 0.00 2.45 2.01 -1.26 -2.08 115.64 116.56 2hoh s THR 93 Ca 0.06 0.04 0.00 0.00 0.31 0.00 0.00 61.69 62.10 2hoh s THR 93 Cb 0.06 -3.03 0.00 0.00 0.01 0.00 0.00 72.50 69.54 2hoh s THR 93 CO 0.69 -0.00 0.00 0.61 -0.69 0.00 0.00 174.62 175.23 2hoh n GLY 94 N 4.51 0.91 3.73 4.40 0.00 -1.26 -4.79 105.19 112.68 2hoh n GLY 94 Ca 0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.86 2hoh n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hoh s ALA 95 N -3.37 3.66 0.39 4.61 0.00 -0.88 -5.01 121.76 121.15 2hoh s ALA 95 Ca 0.00 -0.63 -0.26 0.00 0.00 0.00 0.00 51.96 51.07 2hoh s ALA 95 Cb 0.00 -2.24 -0.09 0.00 0.00 0.00 0.00 23.12 20.80 2hoh s ALA 95 CO 0.00 0.13 1.22 -1.54 0.00 0.00 0.00 175.76 175.57 2hoh s SER 96 N 0.41 6.53 -0.81 0.00 1.04 -1.26 -2.97 113.70 116.64 2hoh s SER 96 Ca 0.10 2.48 0.00 0.00 0.48 0.00 0.00 55.95 59.01 2hoh s SER 96 Cb -0.12 -2.63 0.00 0.00 0.10 0.00 0.00 66.02 63.38 2hoh s SER 96 CO -0.00 -0.68 0.00 0.61 0.98 0.00 0.00 173.24 174.15 2hoh n GLY 97 N 0.71 0.92 2.65 7.32 0.00 -1.26 -2.77 105.19 112.76 2hoh n GLY 97 Ca 0.03 -0.34 -0.18 0.00 0.00 0.00 0.00 46.02 45.53 2hoh n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2hoh n ASN 98 N -0.07 -5.33 -2.10 1.61 4.05 -1.16 -5.02 115.26 107.25 2hoh n ASN 98 Ca -0.08 -0.17 0.00 0.00 0.45 0.00 0.00 54.58 54.79 2hoh n ASN 98 Cb 0.34 -4.25 0.00 0.00 1.23 0.00 0.00 39.78 37.10 2hoh n ASN 98 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 177.26 174.80 2hoh n ASN 99 N -1.67 0.00 -4.34 1.20 3.02 -1.11 -4.94 115.26 107.42 2hoh n ASN 99 Ca -0.13 0.00 -0.23 0.00 -0.03 0.00 0.00 54.58 54.18 2hoh n ASN 99 Cb 0.62 0.00 -0.12 0.00 -0.61 0.00 0.00 39.78 39.67 2hoh n ASN 99 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 2hoh s PHE 100 N 0.75 1.90 0.11 3.10 0.08 -1.26 -4.16 117.98 118.49 2hoh s PHE 100 Ca 0.00 -0.44 0.03 0.00 0.12 0.00 0.00 56.93 56.64 2hoh s PHE 100 Cb 0.00 -0.97 -0.04 0.00 -0.57 0.00 0.00 43.02 41.44 2hoh s PHE 100 CO 0.00 0.32 -0.08 0.14 -0.10 0.00 0.00 175.22 175.50 2hoh s VAL 101 N -1.74 0.86 0.31 -0.44 -7.23 -0.53 -4.93 120.40 106.70 2hoh s VAL 101 Ca 0.14 -1.92 -0.20 0.00 -1.81 0.00 0.00 61.98 58.19 2hoh s VAL 101 Cb -0.07 -1.67 -0.09 0.00 0.56 0.00 0.00 36.38 35.10 2hoh s VAL 101 CO 0.06 -0.79 0.80 -1.83 -0.31 0.00 0.00 175.10 173.04 2hoh s GLU 102 N -3.64 4.23 0.01 4.82 1.03 -1.26 -1.06 118.70 122.82 2hoh s GLU 102 Ca 0.12 0.93 -0.22 0.00 0.03 0.00 0.00 54.97 55.83 2hoh s GLU 102 Cb 0.03 -2.61 -0.05 0.00 -0.80 0.00 0.00 34.13 30.70 2hoh s GLU 102 CO -0.02 0.23 0.65 0.00 -1.33 0.00 0.00 175.26 174.79