#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 7.11 0.45 -3.43 0.00 3.32 -1.54 -3.44 116.42 118.90 3hoh h ASP 3 Ca -0.38 -0.31 -0.30 0.00 0.02 0.00 0.00 57.03 56.06 3hoh h ASP 3 Cb 1.17 -0.13 -0.35 0.00 0.22 0.00 0.00 39.33 40.23 3hoh h ASP 3 CO 0.68 1.05 -0.70 -0.31 -1.72 0.00 0.00 179.24 178.24 3hoh s TYR 4 N -3.55 -0.01 -0.28 4.55 2.02 0.06 -4.96 117.35 115.17 3hoh s TYR 4 Ca -0.05 0.25 -0.01 0.00 -0.37 0.00 0.00 57.07 56.89 3hoh s TYR 4 Cb 0.10 -0.27 0.04 0.00 -0.40 0.00 0.00 41.96 41.44 3hoh s TYR 4 CO 0.84 -0.14 -0.03 0.99 -1.57 0.00 0.00 175.55 175.64 3hoh s THR 5 N 1.41 2.86 -0.45 -0.71 2.01 0.47 -0.09 115.64 121.14 3hoh s THR 5 Ca -0.05 -1.32 -0.10 0.00 0.31 0.00 0.00 61.69 60.53 3hoh s THR 5 Cb -0.12 -2.60 0.10 0.00 0.01 0.00 0.00 72.50 69.88 3hoh s THR 5 CO -0.04 -0.02 0.32 0.00 -0.69 0.00 0.00 174.62 174.19 3hoh n GLY 7 N 4.94 1.34 0.44 0.00 0.00 -1.26 0.30 105.19 110.95 3hoh n GLY 7 Ca -0.09 0.49 0.12 0.00 0.00 0.00 0.00 46.02 46.54 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 9.35 1.69 -4.82 1.61 3.41 -1.26 -4.93 113.62 118.67 3hoh n SER 8 Ca 0.00 -1.32 -0.36 0.00 -0.26 0.00 0.00 58.87 56.93 3hoh n SER 8 Cb 0.00 0.28 -0.07 0.00 -0.26 0.00 0.00 64.21 64.16 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 -2.41 6.37 -0.22 4.04 0.01 0.15 -5.08 114.94 117.79 3hoh s ASN 9 Ca 0.23 0.43 -0.07 0.00 -0.71 0.00 0.00 52.86 52.74 3hoh s ASN 9 Cb 0.19 -2.10 -0.04 0.00 0.41 0.00 0.00 41.25 39.71 3hoh s ASN 9 CO 0.51 0.31 0.07 0.00 -1.51 0.00 0.00 177.10 176.48 3hoh s TYR 11 N 1.01 1.72 0.38 0.00 2.02 0.87 -5.00 117.35 118.36 3hoh s TYR 11 Ca 0.04 -0.36 0.02 0.00 -0.37 0.00 0.00 57.07 56.40 3hoh s TYR 11 Cb -0.14 -1.12 -0.01 0.00 -0.40 0.00 0.00 41.96 40.28 3hoh s TYR 11 CO 0.03 -0.06 0.56 -1.54 -1.57 0.00 0.00 175.55 172.97 3hoh s SER 12 N -0.35 6.03 0.41 2.29 1.04 -1.26 -0.76 113.70 121.10 3hoh s SER 12 Ca 0.05 0.21 0.09 0.00 0.48 0.00 0.00 55.95 56.78 3hoh s SER 12 Cb -0.08 -1.63 0.90 0.00 0.10 0.00 0.00 66.02 65.30 3hoh s SER 12 CO -0.00 -0.47 2.02 0.28 0.98 0.00 0.00 173.24 176.05 3hoh h SER 13 N 0.67 0.46 -0.52 7.02 0.02 -1.99 -1.18 113.55 118.04 3hoh h SER 13 Ca -0.48 -0.00 -0.06 0.00 -0.84 0.00 0.00 61.79 60.41 3hoh h SER 13 Cb 1.24 -0.11 -0.02 0.00 0.14 0.00 0.00 62.40 63.66 3hoh h SER 13 CO 0.58 0.32 0.10 0.28 -1.14 0.00 0.00 176.83 176.96 3hoh h SER 14 N 0.54 0.81 -0.32 3.07 0.02 -1.98 0.16 113.55 115.84 3hoh h SER 14 Ca 0.21 -0.25 0.02 0.00 -0.84 0.00 0.00 61.79 60.94 3hoh h SER 14 Cb 0.17 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 62.47 3hoh h SER 14 CO -0.06 0.85 0.15 0.44 -1.14 0.00 0.00 176.83 177.08 3hoh h ASP 15 N 0.73 0.22 -0.45 3.07 3.32 -1.62 -0.09 116.42 121.60 3hoh h ASP 15 Ca 0.16 0.02 -0.10 0.00 0.02 0.00 0.00 57.03 57.13 3hoh h ASP 15 Cb 0.37 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.89 3hoh h ASP 15 CO 0.01 0.17 -0.10 0.58 -1.72 0.00 0.00 179.24 178.17 3hoh h VAL 16 N 0.32 1.27 -0.63 -1.35 2.07 -1.14 -2.07 116.25 114.72 3hoh h VAL 16 Ca 0.14 -1.21 -0.03 0.00 0.82 0.00 0.00 66.70 66.41 3hoh h VAL 16 Cb 0.06 1.13 -0.03 0.00 -1.52 0.00 0.00 31.29 30.93 3hoh h VAL 16 CO -0.10 0.41 0.27 0.28 0.02 0.00 0.00 177.57 178.45 3hoh h SER 17 N 0.70 0.87 -0.53 0.57 0.02 -0.41 -0.24 113.55 114.53 3hoh h SER 17 Ca 0.12 -0.16 -0.10 0.00 -0.84 0.00 0.00 61.79 60.80 3hoh h SER 17 Cb 0.64 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.93 3hoh h SER 17 CO 0.04 0.79 -0.06 0.74 -1.14 0.00 0.00 176.83 177.20 3hoh h THR 18 N 0.89 1.27 -0.30 -2.27 2.02 -0.97 -1.49 112.91 112.06 3hoh h THR 18 Ca 0.21 -1.20 -0.04 0.00 0.77 0.00 0.00 66.41 66.15 3hoh h THR 18 Cb 0.19 0.96 -0.01 0.00 -1.74 0.00 0.00 68.15 67.55 3hoh h THR 18 CO -0.02 0.42 0.02 0.00 0.37 0.00 0.00 175.52 176.32 3hoh h ALA 19 N 0.93 0.40 -0.38 6.16 0.00 -1.15 -2.84 119.26 122.38 3hoh h ALA 19 Ca 0.14 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 3hoh h ALA 19 Cb 0.62 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 3hoh h ALA 19 CO 0.04 0.12 0.21 0.37 0.00 0.00 0.00 179.25 179.99 3hoh h GLN 20 N 0.32 0.52 -0.80 0.00 4.15 -0.96 -1.81 115.11 116.53 3hoh h GLN 20 Ca 0.09 -0.06 0.04 0.00 0.77 0.00 0.00 58.65 59.49 3hoh h GLN 20 Cb 0.39 -0.10 -0.05 0.00 0.21 0.00 0.00 27.48 27.93 3hoh h GLN 20 CO 0.01 0.42 0.50 0.00 -1.93 0.00 0.00 178.83 177.83 3hoh h ALA 21 N 1.07 1.07 -0.42 3.38 0.00 -1.28 0.78 119.26 123.87 3hoh h ALA 21 Ca 0.13 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 54.95 3hoh h ALA 21 Cb 0.05 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 3hoh h ALA 21 CO -0.02 0.29 -0.00 0.00 0.00 0.00 0.00 179.25 179.51 3hoh h ALA 22 N 1.35 0.56 -0.40 0.00 0.00 -1.28 -1.74 119.26 117.75 3hoh h ALA 22 Ca 0.33 -0.27 -0.15 0.00 0.00 0.00 0.00 54.91 54.83 3hoh h ALA 22 Cb 0.07 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 3hoh h ALA 22 CO -0.13 0.35 -0.33 0.78 0.00 0.00 0.00 179.25 179.92 3hoh h GLY 23 N 0.57 1.02 1.40 0.00 0.00 -0.94 -2.77 103.07 102.34 3hoh h GLY 23 Ca 0.12 -1.00 -0.08 0.00 0.00 0.00 0.00 47.33 46.37 3hoh h GLY 23 CO 0.02 0.90 -0.04 -1.82 0.00 0.00 0.00 176.54 175.61 3hoh h TYR 24 N 0.76 0.78 -0.61 5.60 3.20 -0.81 -1.70 116.97 124.19 3hoh h TYR 24 Ca 0.07 -0.12 -0.03 0.00 3.14 0.00 0.00 58.73 61.80 3hoh h TYR 24 Cb 0.92 -0.21 -0.03 0.00 1.54 0.00 0.00 36.73 38.95 3hoh h TYR 24 CO 0.06 0.76 0.27 -0.22 -1.64 0.00 0.00 178.16 177.39 3hoh h LYS 25 N 0.68 0.89 -0.27 1.82 1.63 -1.22 0.11 116.57 120.22 3hoh h LYS 25 Ca 0.13 -0.15 -0.10 0.00 -0.85 0.00 0.00 60.65 59.68 3hoh h LYS 25 Cb 0.48 -0.15 -0.01 0.00 -0.60 0.00 0.00 32.23 31.94 3hoh h LYS 25 CO 0.02 0.74 -0.28 -0.07 -3.45 0.00 0.00 179.45 176.42 3hoh h LEU 26 N 0.84 0.54 -0.56 5.20 3.38 -1.28 -2.62 115.31 120.81 3hoh h LEU 26 Ca 0.21 -0.19 -0.05 0.00 0.09 0.00 0.00 57.88 57.94 3hoh h LEU 26 Cb 0.16 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.74 3hoh h LEU 26 CO -0.02 0.80 0.17 -0.74 0.09 0.00 0.00 178.44 178.74 3hoh h HIS 27 N 0.46 0.90 0.00 1.13 2.76 -0.74 -1.26 115.15 118.41 3hoh h HIS 27 Ca 0.06 -0.09 -0.00 0.00 -2.20 0.00 0.00 60.37 58.14 3hoh h HIS 27 Cb 0.72 -0.26 -0.00 0.00 1.55 0.00 0.00 27.41 29.42 3hoh h HIS 27 CO 0.03 0.76 -0.00 1.49 -1.30 0.00 0.00 177.93 178.91 3hoh h GLU 28 N 0.78 0.00 -0.12 5.26 4.81 -0.44 -2.14 114.58 122.73 3hoh h GLU 28 Ca 0.18 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.41 3hoh h GLU 28 Cb 0.28 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.66 3hoh h GLU 28 CO -0.01 0.00 0.00 -0.25 -0.73 0.00 0.00 179.01 178.03 3hoh n ASP 29 N -3.68 2.38 -1.31 1.04 8.00 -0.96 -4.98 116.55 117.04 3hoh n ASP 29 Ca -0.03 -1.68 -0.13 0.00 0.71 0.00 0.00 54.79 53.66 3hoh n ASP 29 Cb 0.08 -0.07 -0.03 0.00 -0.02 0.00 0.00 41.12 41.08 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 0.75 0.47 3.74 0.44 0.00 -0.69 -5.01 105.19 104.89 3hoh n GLY 30 Ca 0.09 -0.36 -0.30 0.00 0.00 0.00 0.00 46.02 45.45 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 -4.03 2.74 0.08 1.61 2.02 -0.56 -5.04 118.70 115.52 3hoh s GLU 31 Ca 0.00 -0.75 0.03 0.00 0.02 0.00 0.00 54.97 54.27 3hoh s GLU 31 Cb 0.00 -2.65 -0.03 0.00 0.10 0.00 0.00 34.13 31.55 3hoh s GLU 31 CO 0.00 0.56 -0.09 0.95 0.02 0.00 0.00 175.26 176.70 3hoh s THR 32 N -1.35 0.78 0.08 3.63 -4.23 -1.26 -4.38 115.64 108.90 3hoh s THR 32 Ca 0.28 -1.52 0.05 0.00 -1.18 0.00 0.00 61.69 59.31 3hoh s THR 32 Cb -0.12 -1.20 -0.03 0.00 1.34 0.00 0.00 72.50 72.49 3hoh s THR 32 CO 0.20 -0.56 -0.13 0.68 -0.54 0.00 0.00 174.62 174.28 3hoh s VAL 33 N -2.34 1.02 0.00 2.29 -7.23 0.33 -4.87 120.40 109.61 3hoh s VAL 33 Ca 0.02 -1.38 0.00 0.00 -1.81 0.00 0.00 61.98 58.81 3hoh s VAL 33 Cb -0.03 -1.11 0.00 0.00 0.56 0.00 0.00 36.38 35.80 3hoh s VAL 33 CO -0.01 -0.33 0.00 0.61 -0.31 0.00 0.00 175.10 175.06 3hoh n GLY 34 N 1.09 -0.77 0.33 2.32 0.00 -1.25 -1.42 105.19 105.49 3hoh n GLY 34 Ca -0.20 -1.65 0.00 0.00 0.00 0.00 0.00 46.02 44.17 3hoh n GLY 34 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 3hoh h SER 35 N 0.00 0.89 -0.22 1.61 0.87 -1.87 -2.17 113.55 112.66 3hoh h SER 35 Ca 0.00 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.57 3hoh h SER 35 Cb 0.00 -0.18 0.00 0.00 -0.44 0.00 0.00 62.40 61.78 3hoh h SER 35 CO 0.00 0.58 0.00 0.59 -0.53 0.00 0.00 176.83 177.47 3hoh n ASN 36 N -4.58 1.38 -3.33 6.23 3.02 -1.26 -4.97 115.26 111.75 3hoh n ASN 36 Ca 0.12 -1.88 -0.10 0.00 -0.03 0.00 0.00 54.58 52.69 3hoh n ASN 36 Cb 0.15 -0.15 0.00 0.00 -0.61 0.00 0.00 39.78 39.18 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 0.21 -6.68 -4.87 6.41 7.64 -0.82 -4.89 113.62 110.62 3hoh n SER 37 Ca 0.11 -0.37 -0.35 0.00 1.01 0.00 0.00 58.87 59.27 3hoh n SER 37 Cb 0.24 -3.90 -0.05 0.00 -1.01 0.00 0.00 64.21 59.49 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 -2.94 3.58 0.36 1.43 2.02 -0.51 -3.84 117.35 117.46 3hoh s TYR 38 Ca 0.02 0.69 -0.12 0.00 -0.37 0.00 0.00 57.07 57.29 3hoh s TYR 38 Cb -0.00 -2.08 -0.07 0.00 -0.40 0.00 0.00 41.96 39.40 3hoh s TYR 38 CO 0.81 0.56 0.74 -1.25 -1.57 0.00 0.00 175.55 174.83 3hoh s PRO 39 N -1.86 3.86 0.18 -1.71 0.04 -1.26 -0.52 135.00 133.74 3hoh s PRO 39 Ca 0.31 0.52 -0.00 0.00 0.04 0.00 0.00 61.00 61.87 3hoh s PRO 39 Cb -0.14 -2.43 -0.04 0.00 0.04 0.00 0.00 34.50 31.94 3hoh s PRO 39 CO 0.17 0.06 0.09 -3.38 0.04 0.00 0.00 177.00 173.99 3hoh s HIS 40 N -2.18 1.13 0.27 0.56 -3.43 -1.15 -4.91 115.29 105.57 3hoh s HIS 40 Ca 0.52 -1.27 -0.31 0.00 -0.80 0.00 0.00 55.06 53.20 3hoh s HIS 40 Cb -0.10 -0.60 -0.12 0.00 -1.43 0.00 0.00 32.58 30.33 3hoh s HIS 40 CO 0.25 -0.51 1.64 1.63 -2.00 0.00 0.00 174.74 175.75 3hoh n LYS 41 N -0.24 2.73 -3.69 -0.38 5.02 -1.26 -0.88 118.16 119.46 3hoh n LYS 41 Ca -0.01 0.98 -0.39 0.00 -2.02 0.00 0.00 58.31 56.87 3hoh n LYS 41 Cb 0.65 -2.78 -0.12 0.00 -0.02 0.00 0.00 35.03 32.76 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 0.35 3.21 -1.24 2.13 5.04 -0.03 -4.75 117.35 122.06 3hoh s TYR 42 Ca 0.67 -1.02 0.28 0.00 -2.44 0.00 0.00 57.07 54.56 3hoh s TYR 42 Cb -0.50 -2.34 1.31 0.00 0.35 0.00 0.00 41.96 40.78 3hoh s TYR 42 CO 0.44 -0.62 1.93 0.09 -1.34 0.00 0.00 175.55 176.04 3hoh n ASN 43 N 4.91 0.00 -2.49 4.32 3.02 -1.26 -4.19 115.26 119.57 3hoh n ASN 43 Ca -0.13 0.15 -0.12 0.00 -0.03 0.00 0.00 54.58 54.45 3hoh n ASN 43 Cb 0.47 -0.38 0.05 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 -1.38 -2.99 0.26 6.41 5.15 -1.26 -4.92 115.26 116.53 3hoh n ASN 44 Ca 0.10 -0.37 0.12 0.00 -0.60 0.00 0.00 54.58 53.83 3hoh n ASN 44 Cb 0.26 -3.37 0.70 0.00 -0.53 0.00 0.00 39.78 36.85 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 -1.37 0.00 0.00 1.20 0.05 -2.00 -1.08 116.97 113.77 3hoh h TYR 45 Ca -0.36 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.42 3hoh h TYR 45 Cb 1.22 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.96 3hoh h TYR 45 CO 0.29 0.13 0.00 0.93 -1.05 0.00 0.00 178.16 178.45 3hoh h GLU 46 N 0.00 0.00 -3.49 4.88 3.07 -1.93 -3.47 114.58 113.63 3hoh h GLU 46 Ca -0.00 0.00 -0.20 0.00 -0.50 0.00 0.00 59.36 58.65 3hoh h GLU 46 Cb 0.33 0.00 0.07 0.00 -0.84 0.00 0.00 28.75 28.31 3hoh h GLU 46 CO 0.02 0.00 -0.35 0.41 -1.40 0.00 0.00 179.01 177.69 3hoh n GLY 47 N 0.60 0.18 3.76 -3.84 0.00 -0.41 -4.98 105.19 100.50 3hoh n GLY 47 Ca 0.03 -0.20 -0.41 0.00 0.00 0.00 0.00 46.02 45.44 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 -3.16 3.13 -1.41 1.61 0.08 -1.26 -4.90 117.98 112.06 3hoh s PHE 48 Ca 0.30 1.36 -0.09 0.00 0.12 0.00 0.00 56.93 58.62 3hoh s PHE 48 Cb -0.13 -3.64 0.07 0.00 -0.57 0.00 0.00 43.02 38.74 3hoh s PHE 48 CO 0.37 -1.83 2.36 -0.25 -0.10 0.00 0.00 175.22 175.78 3hoh n ASP 49 N 1.33 6.65 -4.71 1.36 9.92 -1.26 -4.98 116.55 124.86 3hoh n ASP 49 Ca 0.02 -2.94 -0.39 0.00 -0.53 0.00 0.00 54.79 50.95 3hoh n ASP 49 Cb 0.42 -1.50 0.04 0.00 -0.64 0.00 0.00 41.12 39.44 3hoh n ASP 49 CO 0.00 0.00 0.00 0.49 0.13 0.00 0.00 177.20 177.82 3hoh n PHE 50 N 3.55 2.04 1.35 1.24 3.72 -1.26 -4.92 117.46 123.18 3hoh n PHE 50 Ca 0.58 0.45 0.13 0.00 -0.05 0.00 0.00 57.45 58.57 3hoh n PHE 50 Cb 0.30 -2.34 0.42 0.00 -0.94 0.00 0.00 39.48 36.93 3hoh n PHE 50 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 3hoh n SER 51 N -0.63 1.41 -4.54 4.37 3.41 -1.26 -4.88 113.62 111.51 3hoh n SER 51 Ca 0.10 -1.28 -0.26 0.00 -0.26 0.00 0.00 58.87 57.16 3hoh n SER 51 Cb 0.44 0.07 -0.10 0.00 -0.26 0.00 0.00 64.21 64.36 3hoh n SER 51 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 3hoh s VAL 52 N -2.22 2.97 0.56 -3.33 -7.23 -1.26 -5.13 120.40 104.76 3hoh s VAL 52 Ca 0.31 -1.83 -0.15 0.00 -1.81 0.00 0.00 61.98 58.50 3hoh s VAL 52 Cb 0.20 -2.48 -0.06 0.00 0.56 0.00 0.00 36.38 34.60 3hoh s VAL 52 CO 0.42 -0.16 1.01 -0.94 -0.31 0.00 0.00 175.10 175.11 3hoh s SER 53 N -2.94 6.42 0.84 4.85 1.04 -1.26 -5.05 113.70 117.59 3hoh s SER 53 Ca 0.25 1.54 -0.12 0.00 0.48 0.00 0.00 55.95 58.09 3hoh s SER 53 Cb -0.08 -2.50 0.10 0.00 0.10 0.00 0.00 66.02 63.64 3hoh s SER 53 CO 0.14 -0.73 1.18 -0.94 0.98 0.00 0.00 173.24 173.88 3hoh s SER 54 N -3.43 4.24 0.54 7.02 1.04 -1.26 -4.73 113.70 117.12 3hoh s SER 54 Ca 0.58 0.77 -0.20 0.00 0.48 0.00 0.00 55.95 57.58 3hoh s SER 54 Cb -0.11 -1.24 -0.06 0.00 0.10 0.00 0.00 66.02 64.71 3hoh s SER 54 CO 0.39 -2.07 1.14 -2.16 0.98 0.00 0.00 173.24 171.52 3hoh s PRO 55 N -5.56 3.34 0.14 4.02 0.04 -1.26 -4.88 135.00 130.85 3hoh s PRO 55 Ca 0.63 1.65 0.06 0.00 0.04 0.00 0.00 61.00 63.38 3hoh s PRO 55 Cb -0.11 -2.03 -0.04 0.00 0.04 0.00 0.00 34.50 32.36 3hoh s PRO 55 CO 0.50 -0.87 0.05 0.71 0.04 0.00 0.00 177.00 177.43 3hoh s TYR 56 N -1.73 3.00 0.00 0.56 2.02 -1.26 -3.30 117.35 116.65 3hoh s TYR 56 Ca 0.73 -0.05 0.02 0.00 -0.37 0.00 0.00 57.07 57.40 3hoh s TYR 56 Cb -0.25 -1.48 -0.01 0.00 -0.40 0.00 0.00 41.96 39.82 3hoh s TYR 56 CO 0.28 0.51 -0.08 0.71 -1.57 0.00 0.00 175.55 175.40 3hoh s TYR 57 N -1.59 0.68 0.00 2.71 2.02 0.35 -0.85 117.35 120.68 3hoh s TYR 57 Ca 0.28 -0.19 0.03 0.00 -0.37 0.00 0.00 57.07 56.82 3hoh s TYR 57 Cb -0.10 -0.43 -0.03 0.00 -0.40 0.00 0.00 41.96 40.99 3hoh s TYR 57 CO 0.20 -0.02 -0.04 -1.83 -1.57 0.00 0.00 175.55 172.29 3hoh s GLU 58 N -0.43 2.63 -0.10 -0.62 -1.05 -0.06 -1.88 118.70 117.18 3hoh s GLU 58 Ca 0.01 -0.69 -0.07 0.00 -0.15 0.00 0.00 54.97 54.07 3hoh s GLU 58 Cb -0.04 -2.56 0.04 0.00 -0.44 0.00 0.00 34.13 31.13 3hoh s GLU 58 CO -0.00 0.61 0.26 -0.46 0.95 0.00 0.00 175.26 176.62 3hoh s TRP 59 N -1.03 -0.31 0.36 4.83 -0.11 -0.68 -2.94 118.94 119.05 3hoh s TRP 59 Ca 0.18 0.75 -0.28 0.00 1.22 0.00 0.00 56.10 57.97 3hoh s TRP 59 Cb -0.11 0.08 -0.10 0.00 -1.50 0.00 0.00 33.47 31.84 3hoh s TRP 59 CO 0.09 -0.18 1.32 -2.14 -4.62 0.00 0.00 176.95 171.41 3hoh s PRO 60 N 0.65 4.23 -0.13 5.86 0.02 -1.26 -0.51 135.00 143.86 3hoh s PRO 60 Ca -0.04 2.22 0.02 0.00 0.02 0.00 0.00 61.00 63.22 3hoh s PRO 60 Cb -0.06 -2.97 0.01 0.00 0.02 0.00 0.00 34.50 31.50 3hoh s PRO 60 CO -0.04 -0.30 -0.19 -1.50 -0.33 0.00 0.00 177.00 174.64 3hoh s ILE 61 N -1.18 1.87 0.01 2.83 2.07 -0.86 -4.53 121.20 121.41 3hoh s ILE 61 Ca 0.51 -0.86 -0.16 0.00 -1.41 0.00 0.00 60.65 58.74 3hoh s ILE 61 Cb -0.40 -1.67 -0.06 0.00 0.13 0.00 0.00 42.46 40.47 3hoh s ILE 61 CO 0.52 0.51 0.43 -0.76 -1.91 0.00 0.00 174.94 173.74 3hoh s LEU 62 N 0.92 4.48 0.56 8.50 1.43 -1.26 -4.43 118.68 128.88 3hoh s LEU 62 Ca -0.06 1.00 0.36 0.00 -1.03 0.00 0.00 54.13 54.40 3hoh s LEU 62 Cb -0.15 -2.63 1.60 0.00 0.03 0.00 0.00 46.19 45.04 3hoh s LEU 62 CO -0.03 0.31 2.06 0.77 0.23 0.00 0.00 176.35 179.69 3hoh h SER 63 N 4.76 0.00 1.28 2.29 4.64 -1.96 -2.43 113.55 122.13 3hoh h SER 63 Ca -0.51 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.81 3hoh h SER 63 Cb 1.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 3hoh h SER 63 CO 0.62 0.00 0.00 0.77 -0.87 0.00 0.00 176.83 177.35 3hoh h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.99 -3.47 113.55 117.70 3hoh h SER 64 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3hoh h SER 64 Cb 0.38 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.47 3hoh h SER 64 CO 0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 3hoh n GLY 65 N 0.64 0.56 3.86 -0.77 0.00 -0.91 -5.07 105.19 103.50 3hoh n GLY 65 Ca 0.03 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.54 6.60 0.19 1.61 1.01 -1.26 -5.01 116.67 117.27 3hoh s ASP 66 Ca 0.00 1.37 -0.30 0.00 0.71 0.00 0.00 52.55 54.33 3hoh s ASP 66 Cb 0.00 -2.42 -0.08 0.00 1.01 0.00 0.00 42.92 41.43 3hoh s ASP 66 CO 0.00 -0.48 0.96 -0.69 0.21 0.00 0.00 175.17 175.17 3hoh s VAL 67 N -2.47 4.19 0.25 -1.27 1.01 -1.26 -4.23 120.40 116.61 3hoh s VAL 67 Ca 0.55 2.04 -0.31 0.00 0.00 0.00 0.00 61.98 64.26 3hoh s VAL 67 Cb -0.10 -4.30 -0.11 0.00 0.00 0.00 0.00 36.38 31.87 3hoh s VAL 67 CO 0.30 0.42 1.62 -0.47 0.00 0.00 0.00 175.10 176.97 3hoh s TYR 68 N -0.73 2.86 -0.04 5.22 5.04 -1.26 -4.92 117.35 123.51 3hoh s TYR 68 Ca 0.44 0.65 0.06 0.00 -2.44 0.00 0.00 57.07 55.77 3hoh s TYR 68 Cb -0.25 -4.06 0.09 0.00 0.35 0.00 0.00 41.96 38.09 3hoh s TYR 68 CO 0.32 -3.73 0.99 -1.13 -1.34 0.00 0.00 175.55 170.66 3hoh n SER 69 N 2.95 0.83 0.00 4.32 3.41 -1.26 -5.00 113.62 118.87 3hoh n SER 69 Ca 0.11 -2.22 0.00 0.00 -0.26 0.00 0.00 58.87 56.51 3hoh n SER 69 Cb 0.37 -0.23 0.00 0.00 -0.26 0.00 0.00 64.21 64.09 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 -0.46 1.22 0.00 5.00 0.00 -1.26 -4.76 105.19 104.93 3hoh n GLY 70 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -0.32 1.15 3.69 -0.02 0.00 -1.26 -3.89 105.19 104.55 3hoh n GLY 71 Ca 0.00 -1.54 -0.42 0.00 0.00 0.00 0.00 46.02 44.06 3hoh n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3hoh s SER 72 N -1.00 6.71 0.41 1.61 0.01 -1.26 -4.79 113.70 115.38 3hoh s SER 72 Ca 0.00 2.35 0.27 0.00 1.31 0.00 0.00 55.95 59.88 3hoh s SER 72 Cb 0.00 -2.57 0.81 0.00 0.21 0.00 0.00 66.02 64.48 3hoh s SER 72 CO 0.00 -0.80 1.77 1.55 0.41 0.00 0.00 173.24 176.16 3hoh h PRO 73 N 7.88 0.00 0.00 12.44 0.13 -1.99 -3.50 132.00 146.96 3hoh h PRO 73 Ca -0.41 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 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 0.91 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.09 3hoh n GLY 74 N 0.68 -1.55 0.00 1.56 0.00 -1.26 -4.47 105.19 100.15 3hoh n GLY 74 Ca 0.03 -1.28 0.09 0.00 0.00 0.00 0.00 46.02 44.86 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 0.50 4.25 -2.79 4.61 0.00 -1.26 -4.99 120.51 120.83 3hoh n ALA 75 Ca 0.00 -0.52 -0.34 0.00 0.00 0.00 0.00 53.44 52.58 3hoh n ALA 75 Cb 0.00 -0.67 -0.05 0.00 0.00 0.00 0.00 19.45 18.73 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 -2.89 6.47 0.02 0.00 1.01 -1.26 -1.23 116.67 118.77 3hoh s ASP 76 Ca 0.06 0.52 -0.02 0.00 0.71 0.00 0.00 52.55 53.81 3hoh s ASP 76 Cb 0.14 -2.07 -0.01 0.00 1.01 0.00 0.00 42.92 41.98 3hoh s ASP 76 CO 0.76 0.26 0.02 -0.13 0.21 0.00 0.00 175.17 176.29 3hoh s ARG 77 N -1.78 0.35 -0.08 8.23 1.81 0.12 -2.03 118.95 125.56 3hoh s ARG 77 Ca 0.27 -0.55 -0.00 0.00 -1.72 0.00 0.00 55.73 53.73 3hoh s ARG 77 Cb -0.13 0.13 -0.03 0.00 -0.45 0.00 0.00 34.95 34.47 3hoh s ARG 77 CO 0.16 -0.07 -0.05 0.14 -0.68 0.00 0.00 175.30 174.81 3hoh s VAL 78 N -1.42 3.90 -0.16 3.52 -7.23 0.33 -0.53 120.40 118.81 3hoh s VAL 78 Ca -0.15 -0.40 -0.00 0.00 -1.81 0.00 0.00 61.98 59.61 3hoh s VAL 78 Cb -0.09 -2.62 -0.00 0.00 0.56 0.00 0.00 36.38 34.23 3hoh s VAL 78 CO -0.00 0.59 -0.14 -0.69 -0.31 0.00 0.00 175.10 174.54 3hoh s VAL 79 N -0.69 2.73 0.18 1.32 1.01 0.49 -1.68 120.40 123.75 3hoh s VAL 79 Ca 0.11 -0.74 0.05 0.00 0.00 0.00 0.00 61.98 61.39 3hoh s VAL 79 Cb -0.11 -2.16 -0.05 0.00 0.00 0.00 0.00 36.38 34.06 3hoh s VAL 79 CO 0.02 0.51 -0.09 0.72 0.00 0.00 0.00 175.10 176.26 3hoh s PHE 80 N 0.89 1.43 0.20 5.22 -0.12 -0.79 0.29 117.98 125.11 3hoh s PHE 80 Ca -0.04 -0.75 0.03 0.00 -0.05 0.00 0.00 56.93 56.11 3hoh s PHE 80 Cb -0.15 -0.74 0.03 0.00 -0.63 0.00 0.00 43.02 41.52 3hoh s PHE 80 CO -0.01 0.12 0.21 0.27 -0.05 0.00 0.00 175.22 175.76 3hoh n ASN 81 N -0.29 1.24 0.18 1.98 6.94 -0.65 -0.49 115.26 124.17 3hoh n ASN 81 Ca -0.09 -1.63 0.14 0.00 -0.02 0.00 0.00 54.58 52.99 3hoh n ASN 81 Cb 0.61 -0.08 0.58 0.00 -2.36 0.00 0.00 39.78 38.53 3hoh n ASN 81 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 3hoh h GLU 82 N 0.00 0.00 -0.46 -3.83 4.81 -1.84 -2.25 114.58 111.02 3hoh h GLU 82 Ca -0.11 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.12 3hoh h GLU 82 Cb 0.45 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.83 3hoh h GLU 82 CO 0.17 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.54 3hoh n ASN 83 N -2.53 2.49 -3.45 1.04 5.03 -1.26 -4.91 115.26 111.67 3hoh n ASN 83 Ca 0.01 -1.99 -0.23 0.00 0.87 0.00 0.00 54.58 53.25 3hoh n ASN 83 Cb 0.24 -0.30 0.08 0.00 -1.02 0.00 0.00 39.78 38.78 3hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 3hoh n ASN 84 N 0.86 -5.96 -4.63 6.41 5.15 -0.84 -5.00 115.26 111.24 3hoh n ASN 84 Ca 0.16 -0.52 -0.34 0.00 -0.60 0.00 0.00 54.58 53.27 3hoh n ASN 84 Cb 0.40 -4.84 -0.10 0.00 -0.53 0.00 0.00 39.78 34.70 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 -6.20 2.87 -0.07 1.20 -0.21 -1.26 -4.92 119.66 111.07 3hoh s GLN 85 Ca 0.53 -0.47 -0.30 0.00 0.02 0.00 0.00 55.36 55.14 3hoh s GLN 85 Cb -0.23 -2.69 -0.03 0.00 1.00 0.00 0.00 33.01 31.05 3hoh s GLN 85 CO 0.70 0.69 1.26 -1.17 -2.12 0.00 0.00 175.29 174.65 3hoh s LEU 86 N -0.85 4.27 -0.12 2.90 2.96 -1.26 -1.64 118.68 124.94 3hoh s LEU 86 Ca 0.13 1.86 -0.04 0.00 -0.22 0.00 0.00 54.13 55.86 3hoh s LEU 86 Cb -0.11 -3.55 -0.25 0.00 0.50 0.00 0.00 46.19 42.77 3hoh s LEU 86 CO 0.02 -0.65 0.36 0.00 -1.32 0.00 0.00 176.35 174.75 3hoh n ALA 87 N 5.57 0.99 0.00 5.97 0.00 0.15 -4.87 120.51 128.32 3hoh n ALA 87 Ca 0.12 -0.65 0.00 0.00 0.00 0.00 0.00 53.44 52.91 3hoh n ALA 87 Cb 0.45 -0.66 0.00 0.00 0.00 0.00 0.00 19.45 19.24 3hoh n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3hoh n GLY 88 N 1.96 0.56 3.21 0.00 0.00 -1.01 -4.70 105.19 105.22 3hoh n GLY 88 Ca -0.31 -1.05 -0.33 0.00 0.00 0.00 0.00 46.02 44.33 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 2.34 0.35 1.61 1.01 -1.26 -0.38 120.40 122.07 3hoh s VAL 89 Ca 0.00 -0.88 0.04 0.00 0.00 0.00 0.00 61.98 61.14 3hoh s VAL 89 Cb 0.00 -1.96 -0.06 0.00 0.00 0.00 0.00 36.38 34.35 3hoh s VAL 89 CO 0.00 0.53 0.05 0.27 0.00 0.00 0.00 175.10 175.96 3hoh s ILE 90 N 0.84 1.29 0.08 2.22 -4.36 0.31 -1.34 121.20 120.24 3hoh s ILE 90 Ca -0.06 -2.00 -0.20 0.00 -0.26 0.00 0.00 60.65 58.14 3hoh s ILE 90 Cb -0.15 -2.79 0.04 0.00 1.25 0.00 0.00 42.46 40.81 3hoh s ILE 90 CO -0.02 0.00 0.47 0.28 0.24 0.00 0.00 174.94 175.91 3hoh s THR 91 N -3.19 0.04 -0.40 8.37 -1.32 -0.19 -0.70 115.64 118.25 3hoh s THR 91 Ca 0.35 -0.37 0.23 0.00 -1.21 0.00 0.00 61.69 60.69 3hoh s THR 91 Cb 0.08 -1.02 0.10 0.00 -1.51 0.00 0.00 72.50 70.15 3hoh s THR 91 CO 0.16 -0.20 1.26 0.45 -2.21 0.00 0.00 174.62 174.07 3hoh h HIS 92 N 2.67 0.00 -2.59 9.09 3.86 -1.38 -0.67 115.15 126.13 3hoh h HIS 92 Ca -0.32 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.36 3hoh h HIS 92 Cb 1.23 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.73 3hoh h HIS 92 CO 0.35 0.00 1.07 -0.65 0.86 0.00 0.00 177.93 179.56 3hoh s GLN 93 N -3.27 4.16 0.00 2.45 -0.21 -1.26 -2.03 119.66 119.50 3hoh s GLN 93 Ca 0.03 2.49 0.00 0.00 0.02 0.00 0.00 55.36 57.90 3hoh s GLN 93 Cb 0.10 -3.62 0.00 0.00 1.00 0.00 0.00 33.01 30.49 3hoh s GLN 93 CO 0.74 -0.80 0.00 0.41 -2.12 0.00 0.00 175.29 173.52 3hoh n GLY 94 N 4.15 0.79 3.49 3.09 0.00 -1.26 -4.75 105.19 110.69 3hoh n GLY 94 Ca 0.17 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.97 2.72 0.53 4.61 0.00 -0.86 -5.02 121.76 120.77 3hoh s ALA 95 Ca 0.00 -1.57 0.04 0.00 0.00 0.00 0.00 51.96 50.43 3hoh s ALA 95 Cb 0.00 -0.51 0.04 0.00 0.00 0.00 0.00 23.12 22.64 3hoh s ALA 95 CO 0.00 0.45 0.73 -1.54 0.00 0.00 0.00 175.76 175.40 3hoh s SER 96 N -2.74 5.30 0.66 0.00 1.04 -1.26 -4.88 113.70 111.83 3hoh s SER 96 Ca 0.23 -0.20 0.00 0.00 0.48 0.00 0.00 55.95 56.45 3hoh s SER 96 Cb -0.08 -0.68 0.00 0.00 0.10 0.00 0.00 66.02 65.36 3hoh s SER 96 CO 0.12 -1.10 0.00 0.61 0.98 0.00 0.00 173.24 173.85 3hoh n GLY 97 N -2.23 2.42 1.52 7.32 0.00 -1.26 -1.62 105.19 111.33 3hoh n GLY 97 Ca 0.09 -0.25 -0.11 0.00 0.00 0.00 0.00 46.02 45.75 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 0.53 3.04 -4.86 1.61 5.15 -1.26 -5.02 115.26 114.45 3hoh n ASN 98 Ca 0.00 -3.75 -0.30 0.00 -0.60 0.00 0.00 54.58 49.93 3hoh n ASN 98 Cb 0.00 -0.69 0.06 0.00 -0.53 0.00 0.00 39.78 38.62 3hoh n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 3hoh s ASN 99 N -2.23 5.13 0.13 1.20 0.02 -0.64 -5.06 114.94 113.49 3hoh s ASN 99 Ca 0.49 1.15 0.08 0.00 -1.02 0.00 0.00 52.86 53.56 3hoh s ASN 99 Cb 0.43 -1.91 -0.04 0.00 0.02 0.00 0.00 41.25 39.75 3hoh s ASN 99 CO 0.03 -1.55 -0.19 -0.36 0.02 0.00 0.00 177.10 175.05 3hoh s PHE 100 N -3.32 1.78 0.15 2.20 0.08 -1.26 -4.41 117.98 113.20 3hoh s PHE 100 Ca 0.59 -0.45 0.06 0.00 0.12 0.00 0.00 56.93 57.25 3hoh s PHE 100 Cb -0.12 -0.94 -0.04 0.00 -0.57 0.00 0.00 43.02 41.35 3hoh s PHE 100 CO 0.52 0.26 -0.13 0.14 -0.10 0.00 0.00 175.22 175.91 3hoh s VAL 101 N -1.59 1.35 0.35 -0.44 -7.23 -0.26 -4.94 120.40 107.63 3hoh s VAL 101 Ca 0.11 -1.93 -0.21 0.00 -1.81 0.00 0.00 61.98 58.13 3hoh s VAL 101 Cb -0.08 -1.74 -0.10 0.00 0.56 0.00 0.00 36.38 35.02 3hoh s VAL 101 CO 0.05 -0.57 0.87 -1.83 -0.31 0.00 0.00 175.10 173.31 3hoh s GLU 102 N -3.24 4.27 -0.17 4.82 1.03 -1.26 -1.03 118.70 123.13 3hoh s GLU 102 Ca 0.14 1.04 -0.18 0.00 0.03 0.00 0.00 54.97 56.00 3hoh s GLU 102 Cb -0.01 -2.49 -0.04 0.00 -0.80 0.00 0.00 34.13 30.79 3hoh s GLU 102 CO 0.03 0.15 0.51 0.00 -1.33 0.00 0.00 175.26 174.61