#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hoh h ASP 3 N 8.11 0.23 -3.73 0.00 3.32 -1.38 -3.43 116.42 119.55 3hoh h ASP 3 Ca -0.02 -0.10 -0.34 0.00 0.02 0.00 0.00 57.03 56.59 3hoh h ASP 3 Cb 1.06 -0.07 -0.31 0.00 0.22 0.00 0.00 39.33 40.24 3hoh h ASP 3 CO 0.84 0.66 -0.75 -0.31 -1.72 0.00 0.00 179.24 177.95 3hoh s TYR 4 N -4.06 0.46 -0.23 4.55 2.02 -0.32 -4.96 117.35 114.81 3hoh s TYR 4 Ca -0.04 -0.08 0.02 0.00 -0.37 0.00 0.00 57.07 56.59 3hoh s TYR 4 Cb 0.13 -0.37 0.04 0.00 -0.40 0.00 0.00 41.96 41.36 3hoh s TYR 4 CO 0.77 -0.07 -0.14 0.99 -1.57 0.00 0.00 175.55 175.54 3hoh s THR 5 N 0.31 2.19 -0.50 -0.71 2.01 0.18 -0.46 115.64 118.66 3hoh s THR 5 Ca -0.03 -1.34 -0.06 0.00 0.31 0.00 0.00 61.69 60.57 3hoh s THR 5 Cb -0.07 -2.15 0.13 0.00 0.01 0.00 0.00 72.50 70.42 3hoh s THR 5 CO -0.00 0.19 0.33 0.00 -0.69 0.00 0.00 174.62 174.45 3hoh n GLY 7 N 4.43 2.62 0.05 0.00 0.00 -1.26 -0.87 105.19 110.16 3hoh n GLY 7 Ca -0.01 0.20 0.12 0.00 0.00 0.00 0.00 46.02 46.32 3hoh n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3hoh n SER 8 N 10.46 0.65 -4.71 1.61 3.41 -1.26 -4.91 113.62 118.87 3hoh n SER 8 Ca 0.00 -0.01 -0.40 0.00 -0.26 0.00 0.00 58.87 58.20 3hoh n SER 8 Cb 0.00 0.37 -0.04 0.00 -0.26 0.00 0.00 64.21 64.28 3hoh n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 3hoh s ASN 9 N -4.04 7.10 -0.30 4.04 0.01 -0.05 -5.05 114.94 116.66 3hoh s ASN 9 Ca 0.06 1.33 -0.08 0.00 -0.71 0.00 0.00 52.86 53.46 3hoh s ASN 9 Cb 0.14 -2.46 -0.00 0.00 0.41 0.00 0.00 41.25 39.34 3hoh s ASN 9 CO 0.74 -0.16 0.11 0.00 -1.51 0.00 0.00 177.10 176.28 3hoh s TYR 11 N 1.56 2.70 0.52 0.00 2.02 0.39 -4.99 117.35 119.55 3hoh s TYR 11 Ca 0.04 -0.16 0.02 0.00 -0.37 0.00 0.00 57.07 56.61 3hoh s TYR 11 Cb -0.17 -1.63 0.03 0.00 -0.40 0.00 0.00 41.96 39.79 3hoh s TYR 11 CO 0.04 0.19 0.73 -1.54 -1.57 0.00 0.00 175.55 173.40 3hoh s SER 12 N -0.73 5.40 0.38 2.29 1.04 -1.26 -0.97 113.70 119.85 3hoh s SER 12 Ca 0.11 -0.06 0.07 0.00 0.48 0.00 0.00 55.95 56.56 3hoh s SER 12 Cb -0.11 -0.90 0.75 0.00 0.10 0.00 0.00 66.02 65.87 3hoh s SER 12 CO 0.00 -1.03 1.95 0.28 0.98 0.00 0.00 173.24 175.43 3hoh h SER 13 N 0.20 0.40 -0.39 7.02 0.02 -1.95 -2.27 113.55 116.58 3hoh h SER 13 Ca -0.42 -0.05 -0.11 0.00 -0.84 0.00 0.00 61.79 60.36 3hoh h SER 13 Cb 1.29 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 63.71 3hoh h SER 13 CO 0.51 0.43 -0.16 0.28 -1.14 0.00 0.00 176.83 176.75 3hoh h SER 14 N 0.43 0.87 -0.20 3.07 0.02 -1.98 0.53 113.55 116.29 3hoh h SER 14 Ca 0.10 -0.29 -0.00 0.00 -0.84 0.00 0.00 61.79 60.75 3hoh h SER 14 Cb 0.21 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.50 3hoh h SER 14 CO 0.00 1.03 0.11 0.44 -1.14 0.00 0.00 176.83 177.27 3hoh h ASP 15 N 0.77 0.24 -0.39 3.07 3.32 -1.81 -0.49 116.42 121.14 3hoh h ASP 15 Ca 0.12 -0.07 -0.02 0.00 0.02 0.00 0.00 57.03 57.07 3hoh h ASP 15 Cb 0.69 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 40.16 3hoh h ASP 15 CO 0.05 0.24 0.14 0.58 -1.72 0.00 0.00 179.24 178.53 3hoh h VAL 16 N 0.22 1.20 -0.73 -1.35 2.07 -1.26 -1.79 116.25 114.61 3hoh h VAL 16 Ca 0.07 -0.63 -0.02 0.00 0.82 0.00 0.00 66.70 66.94 3hoh h VAL 16 Cb 0.05 0.89 -0.03 0.00 -1.52 0.00 0.00 31.29 30.68 3hoh h VAL 16 CO -0.01 0.22 0.36 -1.28 0.02 0.00 0.00 177.57 176.88 3hoh h SER 17 N 0.48 0.93 -0.31 0.57 0.87 -0.77 0.06 113.55 115.37 3hoh h SER 17 Ca 0.13 -0.10 -0.12 0.00 -1.23 0.00 0.00 61.79 60.47 3hoh h SER 17 Cb 0.21 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 61.93 3hoh h SER 17 CO -0.01 0.78 -0.28 0.74 -0.53 0.00 0.00 176.83 177.53 3hoh h THR 18 N 1.02 1.30 -0.35 2.23 2.02 -0.87 -2.13 112.91 116.13 3hoh h THR 18 Ca 0.25 -1.44 -0.04 0.00 0.77 0.00 0.00 66.41 65.95 3hoh h THR 18 Cb 0.09 1.53 -0.01 0.00 -1.74 0.00 0.00 68.15 68.02 3hoh h THR 18 CO -0.03 0.46 0.05 0.00 0.37 0.00 0.00 175.52 176.37 3hoh h ALA 19 N 0.72 0.47 -0.76 6.16 0.00 -1.05 -2.61 119.26 122.20 3hoh h ALA 19 Ca 0.05 -0.21 0.02 0.00 0.00 0.00 0.00 54.91 54.77 3hoh h ALA 19 Cb 0.85 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.46 3hoh h ALA 19 CO 0.07 0.18 0.49 0.37 0.00 0.00 0.00 179.25 180.36 3hoh h GLN 20 N 0.42 0.95 -0.55 0.00 4.15 -0.93 -1.52 115.11 117.63 3hoh h GLN 20 Ca 0.11 -0.06 -0.02 0.00 0.77 0.00 0.00 58.65 59.45 3hoh h GLN 20 Cb 0.37 -0.21 -0.03 0.00 0.21 0.00 0.00 27.48 27.83 3hoh h GLN 20 CO 0.01 0.63 0.28 0.00 -1.93 0.00 0.00 178.83 177.81 3hoh h ALA 21 N 1.30 0.71 -0.18 3.38 0.00 -1.31 0.14 119.26 123.30 3hoh h ALA 21 Ca 0.29 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 3hoh h ALA 21 Cb -0.05 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 3hoh h ALA 21 CO -0.09 0.27 0.10 0.00 0.00 0.00 0.00 179.25 179.53 3hoh h ALA 22 N 1.11 0.23 -0.44 0.00 0.00 -1.07 -1.12 119.26 117.97 3hoh h ALA 22 Ca 0.19 -0.06 -0.14 0.00 0.00 0.00 0.00 54.91 54.90 3hoh h ALA 22 Cb 0.10 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3hoh h ALA 22 CO -0.03 -0.24 -0.28 0.78 0.00 0.00 0.00 179.25 179.48 3hoh h GLY 23 N 0.19 1.06 1.16 0.00 0.00 -1.12 -3.06 103.07 101.29 3hoh h GLY 23 Ca 0.06 -1.00 -0.09 0.00 0.00 0.00 0.00 47.33 46.31 3hoh h GLY 23 CO -0.01 0.90 0.04 -1.82 0.00 0.00 0.00 176.54 175.65 3hoh h TYR 24 N 0.82 1.09 -0.86 5.60 3.20 -0.65 -1.87 116.97 124.30 3hoh h TYR 24 Ca 0.09 -0.17 0.05 0.00 3.14 0.00 0.00 58.73 61.84 3hoh h TYR 24 Cb 0.87 -0.29 -0.06 0.00 1.54 0.00 0.00 36.73 38.79 3hoh h TYR 24 CO 0.06 0.95 0.54 -0.22 -1.64 0.00 0.00 178.16 177.85 3hoh h LYS 25 N 0.94 0.99 -0.24 1.82 1.63 -1.16 0.73 116.57 121.28 3hoh h LYS 25 Ca 0.18 -0.06 -0.06 0.00 -0.85 0.00 0.00 60.65 59.85 3hoh h LYS 25 Cb 0.49 -0.22 -0.01 0.00 -0.60 0.00 0.00 32.23 31.90 3hoh h LYS 25 CO 0.02 0.65 -0.10 -0.07 -3.45 0.00 0.00 179.45 176.51 3hoh h LEU 26 N 1.02 0.51 -0.67 5.20 3.38 -1.40 -2.41 115.31 120.94 3hoh h LEU 26 Ca 0.36 -0.39 0.04 0.00 0.09 0.00 0.00 57.88 57.98 3hoh h LEU 26 Cb 0.10 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 40.67 3hoh h LEU 26 CO -0.15 0.79 0.40 -0.74 0.09 0.00 0.00 178.44 178.83 3hoh h HIS 27 N 0.22 0.75 -0.75 1.13 2.76 -0.90 0.35 115.15 118.71 3hoh h HIS 27 Ca 0.06 0.02 0.01 0.00 -2.20 0.00 0.00 60.37 58.26 3hoh h HIS 27 Cb 0.58 -0.24 -0.04 0.00 1.55 0.00 0.00 27.41 29.27 3hoh h HIS 27 CO 0.06 0.40 0.49 1.49 -1.30 0.00 0.00 177.93 179.08 3hoh h GLU 28 N 0.77 0.99 -0.00 5.26 4.81 -0.78 -1.96 114.58 123.67 3hoh h GLU 28 Ca 0.28 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.45 3hoh h GLU 28 Cb 0.07 -0.22 0.00 0.00 0.63 0.00 0.00 28.75 29.23 3hoh h GLU 28 CO -0.13 0.66 -0.22 -0.25 -0.73 0.00 0.00 179.01 178.34 3hoh n ASP 29 N -4.42 0.30 -0.40 1.04 8.00 -0.70 -4.93 116.55 115.44 3hoh n ASP 29 Ca 0.08 -0.02 -0.04 0.00 0.71 0.00 0.00 54.79 55.53 3hoh n ASP 29 Cb 0.03 -0.11 -0.00 0.00 -0.02 0.00 0.00 41.12 41.02 3hoh n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3hoh n GLY 30 N 1.46 0.28 3.62 0.44 0.00 -0.03 -5.05 105.19 105.90 3hoh n GLY 30 Ca 0.08 -0.76 -0.27 0.00 0.00 0.00 0.00 46.02 45.07 3hoh n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3hoh s GLU 31 N -3.94 2.23 0.13 1.61 2.02 -0.36 -5.02 118.70 115.37 3hoh s GLU 31 Ca 0.00 -1.18 0.01 0.00 0.02 0.00 0.00 54.97 53.82 3hoh s GLU 31 Cb 0.00 -2.26 -0.04 0.00 0.10 0.00 0.00 34.13 31.92 3hoh s GLU 31 CO 0.00 0.45 -0.01 0.95 0.02 0.00 0.00 175.26 176.67 3hoh s THR 32 N -1.71 0.50 0.02 3.63 -4.23 -1.26 -4.15 115.64 108.44 3hoh s THR 32 Ca 0.26 -1.93 -0.00 0.00 -1.18 0.00 0.00 61.69 58.84 3hoh s THR 32 Cb -0.09 -1.90 -0.02 0.00 1.34 0.00 0.00 72.50 71.83 3hoh s THR 32 CO 0.17 -0.66 -0.03 0.68 -0.54 0.00 0.00 174.62 174.24 3hoh s VAL 33 N -3.77 0.12 0.00 2.29 -7.23 0.39 -4.87 120.40 107.33 3hoh s VAL 33 Ca 0.18 -0.97 0.00 0.00 -1.81 0.00 0.00 61.98 59.38 3hoh s VAL 33 Cb 0.06 -0.35 0.00 0.00 0.56 0.00 0.00 36.38 36.66 3hoh s VAL 33 CO -0.01 -0.53 0.00 0.61 -0.31 0.00 0.00 175.10 174.86 3hoh n GLY 34 N 1.50 -0.89 0.23 2.32 0.00 -1.26 -1.26 105.19 105.84 3hoh n GLY 34 Ca -0.23 -1.65 0.08 0.00 0.00 0.00 0.00 46.02 44.22 3hoh n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 3hoh h SER 35 N 0.00 0.00 -0.47 1.61 0.02 -1.88 -2.52 113.55 110.31 3hoh h SER 35 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3hoh h SER 35 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 3hoh h SER 35 CO 0.00 0.21 0.00 0.59 -1.14 0.00 0.00 176.83 176.49 3hoh n ASN 36 N -3.92 3.64 -3.69 3.07 3.02 -1.26 -4.99 115.26 111.13 3hoh n ASN 36 Ca -0.02 -2.34 -0.27 0.00 -0.03 0.00 0.00 54.58 51.92 3hoh n ASN 36 Cb 0.29 -0.50 0.02 0.00 -0.61 0.00 0.00 39.78 38.98 3hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 3hoh n SER 37 N 0.75 -5.37 -4.81 6.41 7.64 -0.95 -4.77 113.62 112.53 3hoh n SER 37 Ca 0.19 -0.90 -0.37 0.00 1.01 0.00 0.00 58.87 58.79 3hoh n SER 37 Cb 0.69 -2.83 -0.06 0.00 -1.01 0.00 0.00 64.21 61.00 3hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3hoh s TYR 38 N -3.25 3.73 0.23 1.43 2.02 -0.39 -3.26 117.35 117.87 3hoh s TYR 38 Ca 0.25 1.36 -0.30 0.00 -0.37 0.00 0.00 57.07 58.01 3hoh s TYR 38 Cb -0.11 -2.58 -0.09 0.00 -0.40 0.00 0.00 41.96 38.79 3hoh s TYR 38 CO 0.87 0.45 0.93 -1.25 -1.57 0.00 0.00 175.55 174.98 3hoh s PRO 39 N -1.59 4.83 0.23 -1.71 0.04 -1.26 -0.46 135.00 135.08 3hoh s PRO 39 Ca 0.37 1.46 0.09 0.00 0.04 0.00 0.00 61.00 62.97 3hoh s PRO 39 Cb -0.18 -3.28 -0.05 0.00 0.04 0.00 0.00 34.50 31.03 3hoh s PRO 39 CO 0.21 0.52 -0.17 -3.38 0.04 0.00 0.00 177.00 174.22 3hoh s HIS 40 N -1.16 1.94 0.29 0.56 -3.43 -1.14 -4.93 115.29 107.41 3hoh s HIS 40 Ca 0.41 -0.48 -0.30 0.00 -0.80 0.00 0.00 55.06 53.90 3hoh s HIS 40 Cb -0.26 -0.88 -0.13 0.00 -1.43 0.00 0.00 32.58 29.89 3hoh s HIS 40 CO 0.31 0.49 1.33 1.63 -2.00 0.00 0.00 174.74 176.51 3hoh n LYS 41 N -0.43 2.04 -3.95 -0.38 5.02 -1.26 -1.30 118.16 117.91 3hoh n LYS 41 Ca -0.07 0.72 -0.34 0.00 -2.02 0.00 0.00 58.31 56.60 3hoh n LYS 41 Cb 0.60 -2.33 -0.14 0.00 -0.02 0.00 0.00 35.03 33.14 3hoh n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 3hoh s TYR 42 N -0.57 3.31 -1.30 2.13 5.04 0.23 -4.72 117.35 121.47 3hoh s TYR 42 Ca 0.62 -2.08 0.27 0.00 -2.44 0.00 0.00 57.07 53.44 3hoh s TYR 42 Cb -0.61 -2.15 1.32 0.00 0.35 0.00 0.00 41.96 40.86 3hoh s TYR 42 CO 0.56 -0.84 1.92 0.09 -1.34 0.00 0.00 175.55 175.94 3hoh n ASN 43 N 4.55 0.00 -2.66 4.32 3.02 -1.26 -4.06 115.26 119.16 3hoh n ASN 43 Ca -0.12 0.08 -0.12 0.00 -0.03 0.00 0.00 54.58 54.39 3hoh n ASN 43 Cb 0.43 -0.35 0.06 0.00 -0.61 0.00 0.00 39.78 39.31 3hoh n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 3hoh n ASN 44 N -1.35 -2.05 0.23 6.41 5.15 -1.26 -4.94 115.26 117.44 3hoh n ASN 44 Ca 0.11 -0.42 0.08 0.00 -0.60 0.00 0.00 54.58 53.75 3hoh n ASN 44 Cb 0.25 -3.66 0.54 0.00 -0.53 0.00 0.00 39.78 36.38 3hoh n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 3hoh h TYR 45 N -1.30 0.00 0.00 1.20 0.05 -2.00 -2.11 116.97 112.81 3hoh h TYR 45 Ca -0.40 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.38 3hoh h TYR 45 Cb 1.23 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.97 3hoh h TYR 45 CO 0.30 0.23 0.00 0.93 -1.05 0.00 0.00 178.16 178.57 3hoh h GLU 46 N 0.00 0.00 -3.21 4.88 3.07 -1.94 -3.48 114.58 113.90 3hoh h GLU 46 Ca -0.00 0.00 -0.18 0.00 -0.50 0.00 0.00 59.36 58.68 3hoh h GLU 46 Cb 0.52 0.00 0.06 0.00 -0.84 0.00 0.00 28.75 28.49 3hoh h GLU 46 CO 0.03 0.00 -0.31 0.41 -1.40 0.00 0.00 179.01 177.74 3hoh n GLY 47 N 0.68 0.27 3.75 -3.84 0.00 -0.79 -4.99 105.19 100.27 3hoh n GLY 47 Ca 0.03 -0.25 -0.41 0.00 0.00 0.00 0.00 46.02 45.39 3hoh n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3hoh s PHE 48 N -3.15 3.19 -1.43 1.61 0.08 -1.26 -4.91 117.98 112.12 3hoh s PHE 48 Ca 0.25 1.33 -0.09 0.00 0.12 0.00 0.00 56.93 58.54 3hoh s PHE 48 Cb -0.11 -3.61 0.06 0.00 -0.57 0.00 0.00 43.02 38.78 3hoh s PHE 48 CO 0.33 -1.79 2.40 -0.25 -0.10 0.00 0.00 175.22 175.81 3hoh n ASP 49 N 1.74 6.73 -4.78 1.36 8.00 -1.26 -4.98 116.55 123.36 3hoh n ASP 49 Ca 0.03 -2.91 -0.41 0.00 0.71 0.00 0.00 54.79 52.21 3hoh n ASP 49 Cb 0.42 -1.50 -0.00 0.00 -0.02 0.00 0.00 41.12 40.02 3hoh n ASP 49 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 3hoh n PHE 50 N 3.62 3.02 0.89 1.24 3.72 -1.26 -4.92 117.46 123.77 3hoh n PHE 50 Ca 0.60 0.43 0.13 0.00 -0.05 0.00 0.00 57.45 58.56 3hoh n PHE 50 Cb 0.30 -2.54 0.51 0.00 -0.94 0.00 0.00 39.48 36.81 3hoh n PHE 50 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 176.76 177.14 3hoh n SER 51 N 0.51 0.28 -4.67 4.37 7.64 -1.26 -4.84 113.62 115.65 3hoh n SER 51 Ca 0.01 0.44 -0.23 0.00 1.01 0.00 0.00 58.87 60.10 3hoh n SER 51 Cb 0.39 -0.48 -0.07 0.00 -1.01 0.00 0.00 64.21 63.04 3hoh n SER 51 CO 0.00 0.00 0.00 0.68 -3.01 0.00 0.00 175.04 172.71 3hoh s VAL 52 N -3.03 3.62 0.46 0.44 -7.23 -1.26 -5.12 120.40 108.28 3hoh s VAL 52 Ca 0.13 -1.81 -0.18 0.00 -1.81 0.00 0.00 61.98 58.31 3hoh s VAL 52 Cb 0.17 -2.94 -0.09 0.00 0.56 0.00 0.00 36.38 34.08 3hoh s VAL 52 CO 0.57 -0.36 0.94 -0.44 -0.31 0.00 0.00 175.10 175.50 3hoh s SER 53 N -3.67 6.75 0.92 4.85 0.01 -1.26 -5.06 113.70 116.23 3hoh s SER 53 Ca 0.31 1.57 -0.13 0.00 1.31 0.00 0.00 55.95 59.01 3hoh s SER 53 Cb -0.07 -2.50 0.15 0.00 0.21 0.00 0.00 66.02 63.81 3hoh s SER 53 CO 0.21 -0.47 1.18 -0.94 0.41 0.00 0.00 173.24 173.63 3hoh s SER 54 N -2.69 3.48 0.37 2.44 1.04 -1.26 -4.71 113.70 112.37 3hoh s SER 54 Ca 0.59 0.76 -0.27 0.00 0.48 0.00 0.00 55.95 57.51 3hoh s SER 54 Cb -0.10 -1.18 -0.09 0.00 0.10 0.00 0.00 66.02 64.75 3hoh s SER 54 CO 0.23 -2.55 1.23 -2.16 0.98 0.00 0.00 173.24 170.98 3hoh s PRO 55 N -5.48 4.20 0.09 4.02 0.04 -1.26 -4.87 135.00 131.74 3hoh s PRO 55 Ca 0.66 2.02 0.01 0.00 0.04 0.00 0.00 61.00 63.74 3hoh s PRO 55 Cb -0.11 -2.88 -0.04 0.00 0.04 0.00 0.00 34.50 31.51 3hoh s PRO 55 CO 0.52 -0.25 0.20 0.71 0.04 0.00 0.00 177.00 178.22 3hoh s TYR 56 N -1.26 3.43 -0.01 0.56 2.02 -1.26 -3.14 117.35 117.69 3hoh s TYR 56 Ca 0.53 0.17 0.01 0.00 -0.37 0.00 0.00 57.07 57.41 3hoh s TYR 56 Cb -0.35 -1.69 0.00 0.00 -0.40 0.00 0.00 41.96 39.52 3hoh s TYR 56 CO 0.46 0.55 -0.04 0.71 -1.57 0.00 0.00 175.55 175.66 3hoh s TYR 57 N -1.57 0.45 -0.13 2.71 1.51 0.11 -0.60 117.35 119.84 3hoh s TYR 57 Ca 0.34 -0.08 -0.06 0.00 -1.01 0.00 0.00 57.07 56.25 3hoh s TYR 57 Cb -0.12 -0.35 -0.04 0.00 -0.11 0.00 0.00 41.96 41.34 3hoh s TYR 57 CO 0.27 -0.05 0.10 -1.83 -1.11 0.00 0.00 175.55 172.93 3hoh s GLU 58 N 0.18 3.45 -0.02 -0.62 -1.05 -0.42 -1.61 118.70 118.61 3hoh s GLU 58 Ca -0.02 -0.22 0.01 0.00 -0.15 0.00 0.00 54.97 54.60 3hoh s GLU 58 Cb -0.05 -3.12 0.01 0.00 -0.44 0.00 0.00 34.13 30.53 3hoh s GLU 58 CO -0.00 0.68 -0.04 -0.46 0.95 0.00 0.00 175.26 176.38 3hoh s TRP 59 N -0.75 0.54 0.31 4.83 -0.11 -0.21 -2.90 118.94 120.65 3hoh s TRP 59 Ca 0.13 -0.11 -0.29 0.00 1.22 0.00 0.00 56.10 57.05 3hoh s TRP 59 Cb -0.12 -0.46 -0.10 0.00 -1.50 0.00 0.00 33.47 31.29 3hoh s TRP 59 CO 0.03 -0.10 1.34 -2.14 -4.62 0.00 0.00 176.95 171.46 3hoh s PRO 60 N 0.50 4.33 -0.14 5.86 0.02 -1.26 -0.18 135.00 144.14 3hoh s PRO 60 Ca -0.06 2.24 0.02 0.00 0.02 0.00 0.00 61.00 63.22 3hoh s PRO 60 Cb -0.09 -3.08 0.00 0.00 0.02 0.00 0.00 34.50 31.35 3hoh s PRO 60 CO -0.00 -0.25 -0.20 -1.50 -0.33 0.00 0.00 177.00 174.72 3hoh s ILE 61 N -0.87 2.28 -0.04 2.83 2.07 -0.62 -4.54 121.20 122.31 3hoh s ILE 61 Ca 0.51 -0.91 -0.14 0.00 -1.41 0.00 0.00 60.65 58.70 3hoh s ILE 61 Cb -0.40 -1.92 -0.05 0.00 0.13 0.00 0.00 42.46 40.21 3hoh s ILE 61 CO 0.51 0.54 0.37 -0.76 -1.91 0.00 0.00 174.94 173.69 3hoh s LEU 62 N 0.70 4.42 0.51 8.50 1.43 -1.26 -4.41 118.68 128.58 3hoh s LEU 62 Ca -0.09 0.85 0.22 0.00 -1.03 0.00 0.00 54.13 54.08 3hoh s LEU 62 Cb -0.16 -2.52 1.34 0.00 0.03 0.00 0.00 46.19 44.88 3hoh s LEU 62 CO 0.01 0.28 2.08 0.77 0.23 0.00 0.00 176.35 179.71 3hoh h SER 63 N 5.16 0.00 0.46 2.29 4.64 -1.95 -1.82 113.55 122.34 3hoh h SER 63 Ca -0.50 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 3hoh h SER 63 Cb 1.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.30 3hoh h SER 63 CO 0.64 0.12 0.00 -1.54 -0.87 0.00 0.00 176.83 175.18 3hoh n SER 64 N -3.98 0.00 0.00 4.97 3.41 -1.26 -4.87 113.62 111.90 3hoh n SER 64 Ca -0.02 -0.02 0.00 0.00 -0.26 0.00 0.00 58.87 58.57 3hoh n SER 64 Cb 0.20 -0.30 0.00 0.00 -0.26 0.00 0.00 64.21 63.86 3hoh n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3hoh n GLY 65 N 0.73 2.46 3.77 5.00 0.00 -0.68 -5.04 105.19 111.42 3hoh n GLY 65 Ca 0.11 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.76 3hoh n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3hoh s ASP 66 N -1.60 5.82 0.03 1.61 1.01 -1.26 -4.94 116.67 117.33 3hoh s ASP 66 Ca 0.00 2.36 -0.28 0.00 0.71 0.00 0.00 52.55 55.34 3hoh s ASP 66 Cb 0.00 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.28 3hoh s ASP 66 CO 0.00 -1.16 0.89 -0.69 0.21 0.00 0.00 175.17 174.41 3hoh s VAL 67 N -1.56 4.77 0.24 -1.27 1.01 -1.26 -4.03 120.40 118.30 3hoh s VAL 67 Ca 0.68 1.88 -0.31 0.00 0.00 0.00 0.00 61.98 64.23 3hoh s VAL 67 Cb -0.30 -4.23 -0.12 0.00 0.00 0.00 0.00 36.38 31.73 3hoh s VAL 67 CO 0.35 0.26 1.69 0.00 0.00 0.00 0.00 175.10 177.40 3hoh n TYR 68 N 3.36 2.81 -0.70 5.22 9.36 -1.26 -4.92 117.16 131.04 3hoh n TYR 68 Ca 0.02 0.10 0.00 0.00 3.32 0.00 0.00 57.90 61.35 3hoh n TYR 68 Cb 0.50 -2.65 0.00 0.00 -0.63 0.00 0.00 39.34 36.56 3hoh n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 3hoh n SER 69 N 3.36 0.60 0.00 2.98 3.41 -1.26 -5.02 113.62 117.69 3hoh n SER 69 Ca 0.13 -1.30 0.00 0.00 -0.26 0.00 0.00 58.87 57.45 3hoh n SER 69 Cb 0.36 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.31 3hoh n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3hoh n GLY 70 N -0.15 1.02 0.00 5.00 0.00 -1.26 -4.78 105.19 105.02 3hoh n GLY 70 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3hoh n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hoh n GLY 71 N 0.00 0.56 3.70 -0.02 0.00 -1.26 -4.21 105.19 103.96 3hoh n GLY 71 Ca 0.00 -1.32 -0.42 0.00 0.00 0.00 0.00 46.02 44.28 3hoh n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3hoh s SER 72 N -1.07 7.21 0.33 1.61 0.15 -1.26 -4.83 113.70 115.84 3hoh s SER 72 Ca 0.00 1.74 0.26 0.00 0.70 0.00 0.00 55.95 58.64 3hoh s SER 72 Cb 0.00 -2.57 0.80 0.00 -1.71 0.00 0.00 66.02 62.54 3hoh s SER 72 CO 0.00 -0.41 1.75 1.55 1.20 0.00 0.00 173.24 177.33 3hoh h PRO 73 N 7.00 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 139.09 3hoh h PRO 73 Ca -0.37 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.76 3hoh h PRO 73 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 3hoh h PRO 73 CO 0.81 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 178.99 3hoh n GLY 74 N 0.82 -1.24 0.01 1.56 0.00 -1.26 -4.45 105.19 100.63 3hoh n GLY 74 Ca 0.04 -1.26 0.10 0.00 0.00 0.00 0.00 46.02 44.90 3hoh n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hoh n ALA 75 N 1.95 3.23 -2.46 4.61 0.00 -1.26 -4.99 120.51 121.59 3hoh n ALA 75 Ca 0.00 -0.52 -0.38 0.00 0.00 0.00 0.00 53.44 52.54 3hoh n ALA 75 Cb 0.00 -0.73 -0.06 0.00 0.00 0.00 0.00 19.45 18.66 3hoh n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3hoh s ASP 76 N -4.07 6.85 0.01 0.00 1.01 -1.26 -0.93 116.67 118.28 3hoh s ASP 76 Ca -0.04 1.02 0.01 0.00 0.71 0.00 0.00 52.55 54.25 3hoh s ASP 76 Cb 0.14 -2.27 -0.01 0.00 1.01 0.00 0.00 42.92 41.79 3hoh s ASP 76 CO 0.87 0.30 -0.04 -0.13 0.21 0.00 0.00 175.17 176.38 3hoh s ARG 77 N -1.17 0.29 -0.10 8.23 1.81 -0.02 -1.59 118.95 126.40 3hoh s ARG 77 Ca 0.26 -0.36 -0.04 0.00 -1.72 0.00 0.00 55.73 53.87 3hoh s ARG 77 Cb -0.17 -0.12 -0.04 0.00 -0.45 0.00 0.00 34.95 34.18 3hoh s ARG 77 CO 0.15 0.02 0.05 0.14 -0.68 0.00 0.00 175.30 174.98 3hoh s VAL 78 N -0.71 4.70 -0.20 3.52 -7.23 0.75 -1.09 120.40 120.14 3hoh s VAL 78 Ca -0.06 -0.10 -0.02 0.00 -1.81 0.00 0.00 61.98 59.99 3hoh s VAL 78 Cb -0.05 -3.00 -0.00 0.00 0.56 0.00 0.00 36.38 33.88 3hoh s VAL 78 CO -0.00 0.61 -0.10 -0.69 -0.31 0.00 0.00 175.10 174.61 3hoh s VAL 79 N -0.90 2.96 0.22 1.32 1.01 0.73 -1.05 120.40 124.70 3hoh s VAL 79 Ca 0.14 -0.64 0.06 0.00 0.00 0.00 0.00 61.98 61.54 3hoh s VAL 79 Cb -0.12 -2.31 -0.05 0.00 0.00 0.00 0.00 36.38 33.90 3hoh s VAL 79 CO 0.03 0.47 -0.09 0.72 0.00 0.00 0.00 175.10 176.22 3hoh s PHE 80 N 1.30 1.69 0.55 5.22 -0.12 -0.63 -0.13 117.98 125.87 3hoh s PHE 80 Ca 0.04 -0.69 0.07 0.00 -0.05 0.00 0.00 56.93 56.29 3hoh s PHE 80 Cb -0.14 -0.88 0.05 0.00 -0.63 0.00 0.00 43.02 41.42 3hoh s PHE 80 CO -0.05 0.23 0.52 0.54 -0.05 0.00 0.00 175.22 176.41 3hoh s ASN 81 N -3.33 4.77 0.65 1.98 2.20 -0.59 -0.71 114.94 119.91 3hoh s ASN 81 Ca 0.25 -1.13 0.39 0.00 -0.94 0.00 0.00 52.86 51.43 3hoh s ASN 81 Cb 0.02 0.38 2.18 0.00 -2.00 0.00 0.00 41.25 41.84 3hoh s ASN 81 CO 0.08 -1.18 2.29 -0.08 -2.94 0.00 0.00 177.10 175.27 3hoh h GLU 82 N 0.58 0.00 -0.14 3.55 4.81 -1.83 -0.73 114.58 120.82 3hoh h GLU 82 Ca -0.35 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.88 3hoh h GLU 82 Cb 1.30 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.68 3hoh h GLU 82 CO 0.52 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.89 3hoh n ASN 83 N -3.28 1.52 -2.37 1.04 3.02 -1.26 -4.91 115.26 109.01 3hoh n ASN 83 Ca -0.03 -1.67 -0.16 0.00 -0.03 0.00 0.00 54.58 52.69 3hoh n ASN 83 Cb 0.12 -0.09 0.03 0.00 -0.61 0.00 0.00 39.78 39.23 3hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 3hoh n ASN 84 N 0.22 -4.95 -4.74 6.41 5.15 -0.28 -5.02 115.26 112.05 3hoh n ASN 84 Ca 0.16 -0.26 -0.35 0.00 -0.60 0.00 0.00 54.58 53.54 3hoh n ASN 84 Cb 0.31 -3.73 -0.08 0.00 -0.53 0.00 0.00 39.78 35.74 3hoh n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 3hoh s GLN 85 N -5.53 3.08 -0.12 1.20 -0.21 -1.26 -4.92 119.66 111.90 3hoh s GLN 85 Ca 0.27 -0.38 -0.29 0.00 0.02 0.00 0.00 55.36 54.98 3hoh s GLN 85 Cb -0.12 -2.88 -0.02 0.00 1.00 0.00 0.00 33.01 30.99 3hoh s GLN 85 CO 0.34 0.70 1.13 -1.17 -2.12 0.00 0.00 175.29 174.18 3hoh s LEU 86 N -1.13 4.22 -0.13 2.90 2.96 -1.26 -1.54 118.68 124.69 3hoh s LEU 86 Ca 0.16 1.64 -0.12 0.00 -0.22 0.00 0.00 54.13 55.58 3hoh s LEU 86 Cb -0.12 -3.55 -0.25 0.00 0.50 0.00 0.00 46.19 42.77 3hoh s LEU 86 CO 0.05 -0.60 0.40 0.00 -1.32 0.00 0.00 176.35 174.88 3hoh h ALA 87 N 7.52 0.32 0.00 5.97 0.00 -0.86 -3.47 119.26 128.74 3hoh h ALA 87 Ca -0.29 -1.27 0.00 0.00 0.00 0.00 0.00 54.91 53.36 3hoh h ALA 87 Cb 1.13 0.65 0.00 0.00 0.00 0.00 0.00 17.79 19.56 3hoh h ALA 87 CO 0.91 1.05 0.00 0.41 0.00 0.00 0.00 179.25 181.62 3hoh n GLY 88 N 1.80 -0.36 3.09 0.00 0.00 -0.96 -4.72 105.19 104.05 3hoh n GLY 88 Ca -0.30 -1.05 -0.32 0.00 0.00 0.00 0.00 46.02 44.35 3hoh n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3hoh s VAL 89 N -2.00 1.87 0.33 1.61 1.01 -1.26 -0.19 120.40 121.77 3hoh s VAL 89 Ca 0.00 -0.83 0.05 0.00 0.00 0.00 0.00 61.98 61.20 3hoh s VAL 89 Cb 0.00 -1.70 -0.07 0.00 0.00 0.00 0.00 36.38 34.61 3hoh s VAL 89 CO 0.00 0.51 0.02 0.27 0.00 0.00 0.00 175.10 175.90 3hoh s ILE 90 N 1.26 1.45 0.03 2.22 -4.36 -0.25 -1.32 121.20 120.24 3hoh s ILE 90 Ca 0.02 -2.03 -0.14 0.00 -0.26 0.00 0.00 60.65 58.24 3hoh s ILE 90 Cb -0.13 -2.76 0.02 0.00 1.25 0.00 0.00 42.46 40.83 3hoh s ILE 90 CO -0.10 -0.07 0.31 0.28 0.24 0.00 0.00 174.94 175.61 3hoh s THR 91 N -3.12 0.07 -0.40 8.37 -1.32 -0.16 -0.84 115.64 118.26 3hoh s THR 91 Ca 0.35 -0.61 0.23 0.00 -1.21 0.00 0.00 61.69 60.44 3hoh s THR 91 Cb 0.08 -0.85 0.27 0.00 -1.51 0.00 0.00 72.50 70.49 3hoh s THR 91 CO 0.15 -0.34 1.51 0.45 -2.21 0.00 0.00 174.62 174.18 3hoh h HIS 92 N 3.39 0.00 -2.39 9.09 3.86 -1.19 -1.38 115.15 126.53 3hoh h HIS 92 Ca -0.31 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.35 3hoh h HIS 92 Cb 1.19 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.70 3hoh h HIS 92 CO 0.47 0.01 1.12 1.04 0.86 0.00 0.00 177.93 181.43 3hoh n GLN 93 N -3.03 2.69 -0.49 2.45 6.02 -1.26 -1.91 117.38 121.84 3hoh n GLN 93 Ca 0.03 0.98 0.00 0.00 -0.01 0.00 0.00 57.00 58.00 3hoh n GLN 93 Cb 0.54 -2.88 0.00 0.00 1.02 0.00 0.00 30.24 28.92 3hoh n GLN 93 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3hoh n GLY 94 N 4.27 1.64 3.80 1.08 0.00 -1.26 -4.80 105.19 109.93 3hoh n GLY 94 Ca 0.19 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.83 3hoh n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hoh s ALA 95 N -3.36 3.62 0.25 4.61 0.00 -0.80 -5.02 121.76 121.06 3hoh s ALA 95 Ca 0.00 -0.19 -0.30 0.00 0.00 0.00 0.00 51.96 51.48 3hoh s ALA 95 Cb 0.00 -2.49 -0.09 0.00 0.00 0.00 0.00 23.12 20.54 3hoh s ALA 95 CO 0.00 0.33 1.04 -1.54 0.00 0.00 0.00 175.76 175.59 3hoh s SER 96 N -0.57 7.41 -0.90 0.00 1.04 -1.26 -3.28 113.70 116.14 3hoh s SER 96 Ca 0.25 2.12 0.00 0.00 0.48 0.00 0.00 55.95 58.80 3hoh s SER 96 Cb -0.16 -2.62 0.00 0.00 0.10 0.00 0.00 66.02 63.34 3hoh s SER 96 CO 0.13 -0.04 0.00 0.61 0.98 0.00 0.00 173.24 174.92 3hoh n GLY 97 N 1.41 1.01 2.95 7.32 0.00 -1.26 -2.91 105.19 113.71 3hoh n GLY 97 Ca -0.01 -0.45 -0.19 0.00 0.00 0.00 0.00 46.02 45.37 3hoh n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3hoh n ASN 98 N 0.17 -5.51 -1.78 1.61 4.05 -1.20 -5.02 115.26 107.56 3hoh n ASN 98 Ca -0.08 -0.31 0.00 0.00 0.45 0.00 0.00 54.58 54.64 3hoh n ASN 98 Cb 0.32 -4.28 0.00 0.00 1.23 0.00 0.00 39.78 37.05 3hoh n ASN 98 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 177.26 174.80 3hoh n ASN 99 N -1.98 0.00 -4.27 1.20 3.02 -1.14 -4.95 115.26 107.14 3hoh n ASN 99 Ca -0.07 0.00 -0.21 0.00 -0.03 0.00 0.00 54.58 54.27 3hoh n ASN 99 Cb 0.59 0.00 -0.12 0.00 -0.61 0.00 0.00 39.78 39.64 3hoh n ASN 99 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 3hoh s PHE 100 N 1.13 1.62 0.06 3.10 0.08 -1.26 -4.12 117.98 118.58 3hoh s PHE 100 Ca 0.00 -0.47 0.02 0.00 0.12 0.00 0.00 56.93 56.60 3hoh s PHE 100 Cb 0.00 -0.86 -0.03 0.00 -0.57 0.00 0.00 43.02 41.56 3hoh s PHE 100 CO 0.00 0.20 -0.07 0.14 -0.10 0.00 0.00 175.22 175.39 3hoh s VAL 101 N -1.66 0.57 0.50 -0.44 -7.23 -0.52 -4.94 120.40 106.68 3hoh s VAL 101 Ca 0.08 -1.33 -0.19 0.00 -1.81 0.00 0.00 61.98 58.73 3hoh s VAL 101 Cb -0.08 -0.92 -0.08 0.00 0.56 0.00 0.00 36.38 35.87 3hoh s VAL 101 CO 0.04 -0.53 1.04 -1.83 -0.31 0.00 0.00 175.10 173.51 3hoh s GLU 102 N -2.25 3.73 -0.16 4.82 1.03 -1.26 -0.99 118.70 123.62 3hoh s GLU 102 Ca -0.04 1.32 -0.18 0.00 0.03 0.00 0.00 54.97 56.11 3hoh s GLU 102 Cb -0.05 -2.09 -0.04 0.00 -0.80 0.00 0.00 34.13 31.15 3hoh s GLU 102 CO -0.01 -0.49 0.46 0.00 -1.33 0.00 0.00 175.26 173.89