#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4hoh h ASP 3 N 0.69 0.79 -3.39 0.00 3.32 -1.57 -3.45 116.42 112.81 4hoh h ASP 3 Ca 0.00 -0.65 -0.50 0.00 0.02 0.00 0.00 57.03 55.89 4hoh h ASP 3 Cb 0.60 -0.24 -0.34 0.00 0.22 0.00 0.00 39.33 39.57 4hoh h ASP 3 CO 0.10 1.46 -0.81 -0.31 -1.72 0.00 0.00 179.24 177.96 4hoh s TYR 4 N -3.23 1.36 -0.29 4.55 2.02 0.06 -4.90 117.35 116.92 4hoh s TYR 4 Ca -0.08 -0.52 -0.03 0.00 -0.37 0.00 0.00 57.07 56.07 4hoh s TYR 4 Cb 0.07 -1.04 0.04 0.00 -0.40 0.00 0.00 41.96 40.63 4hoh s TYR 4 CO 0.91 -0.30 0.01 0.99 -1.57 0.00 0.00 175.55 175.58 4hoh s THR 5 N 0.85 3.18 -0.47 -0.71 2.01 0.94 -0.19 115.64 121.25 4hoh s THR 5 Ca -0.11 -1.17 -0.07 0.00 0.31 0.00 0.00 61.69 60.65 4hoh s THR 5 Cb -0.15 -2.74 0.12 0.00 0.01 0.00 0.00 72.50 69.74 4hoh s THR 5 CO 0.01 -0.01 0.31 0.00 -0.69 0.00 0.00 174.62 174.25 4hoh n GLY 7 N 4.68 2.72 0.87 0.00 0.00 -1.26 -0.57 105.19 111.63 4hoh n GLY 7 Ca -0.04 0.08 0.10 0.00 0.00 0.00 0.00 46.02 46.15 4hoh n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 4hoh n SER 8 N 10.09 2.91 -4.73 1.61 3.41 -1.26 -4.94 113.62 120.69 4hoh n SER 8 Ca 0.00 -1.86 -0.38 0.00 -0.26 0.00 0.00 58.87 56.37 4hoh n SER 8 Cb 0.00 -0.12 -0.06 0.00 -0.26 0.00 0.00 64.21 63.77 4hoh n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 4hoh s ASN 9 N -1.41 6.71 -0.21 4.04 0.01 0.26 -5.07 114.94 119.27 4hoh s ASN 9 Ca 0.28 0.85 -0.07 0.00 -0.71 0.00 0.00 52.86 53.20 4hoh s ASN 9 Cb 0.17 -2.29 -0.04 0.00 0.41 0.00 0.00 41.25 39.51 4hoh s ASN 9 CO 0.25 0.03 0.07 0.00 -1.51 0.00 0.00 177.10 175.94 4hoh s TYR 11 N 0.91 1.85 0.51 0.00 2.02 0.73 -4.99 117.35 118.38 4hoh s TYR 11 Ca 0.04 -0.40 0.01 0.00 -0.37 0.00 0.00 57.07 56.34 4hoh s TYR 11 Cb -0.14 -1.20 0.02 0.00 -0.40 0.00 0.00 41.96 40.24 4hoh s TYR 11 CO 0.03 -0.07 0.73 -1.54 -1.57 0.00 0.00 175.55 173.13 4hoh s SER 12 N -0.35 5.50 0.44 2.29 1.04 -1.26 -0.76 113.70 120.60 4hoh s SER 12 Ca 0.05 0.11 0.10 0.00 0.48 0.00 0.00 55.95 56.69 4hoh s SER 12 Cb -0.09 -1.14 0.97 0.00 0.10 0.00 0.00 66.02 65.86 4hoh s SER 12 CO 0.00 -0.96 2.06 0.28 0.98 0.00 0.00 173.24 175.60 4hoh h SER 13 N 0.21 0.28 -0.47 7.02 0.02 -1.99 -1.97 113.55 116.65 4hoh h SER 13 Ca -0.44 -0.02 -0.07 0.00 -0.84 0.00 0.00 61.79 60.42 4hoh h SER 13 Cb 1.28 -0.07 -0.02 0.00 0.14 0.00 0.00 62.40 63.73 4hoh h SER 13 CO 0.54 0.24 0.01 0.28 -1.14 0.00 0.00 176.83 176.76 4hoh h SER 14 N 0.32 0.81 -0.12 3.07 0.02 -1.98 0.20 113.55 115.87 4hoh h SER 14 Ca 0.08 -0.30 0.00 0.00 -0.84 0.00 0.00 61.79 60.73 4hoh h SER 14 Cb 0.04 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.35 4hoh h SER 14 CO -0.01 0.91 0.07 0.44 -1.14 0.00 0.00 176.83 177.10 4hoh h ASP 15 N 0.68 0.11 -0.51 3.07 3.32 -1.75 -0.04 116.42 121.30 4hoh h ASP 15 Ca 0.14 -0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.17 4hoh h ASP 15 Cb 0.49 -0.02 -0.02 0.00 0.22 0.00 0.00 39.33 39.99 4hoh h ASP 15 CO 0.02 0.09 0.24 0.58 -1.72 0.00 0.00 179.24 178.45 4hoh h VAL 16 N 0.14 1.20 -0.82 -1.35 2.07 -1.33 -1.96 116.25 114.21 4hoh h VAL 16 Ca 0.04 -0.56 -0.02 0.00 0.82 0.00 0.00 66.70 66.98 4hoh h VAL 16 Cb -0.01 0.62 -0.04 0.00 -1.52 0.00 0.00 31.29 30.34 4hoh h VAL 16 CO -0.02 0.22 0.43 -1.28 0.02 0.00 0.00 177.57 176.94 4hoh h SER 17 N 0.69 1.04 -0.37 0.57 0.87 -0.71 0.19 113.55 115.82 4hoh h SER 17 Ca 0.18 -0.11 -0.10 0.00 -1.23 0.00 0.00 61.79 60.52 4hoh h SER 17 Cb 0.12 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 61.81 4hoh h SER 17 CO -0.02 0.86 -0.17 0.74 -0.53 0.00 0.00 176.83 177.71 4hoh h THR 18 N 1.15 1.28 -0.30 2.23 2.02 -0.85 -2.11 112.91 116.33 4hoh h THR 18 Ca 0.29 -1.29 -0.04 0.00 0.77 0.00 0.00 66.41 66.14 4hoh h THR 18 Cb 0.06 1.32 -0.01 0.00 -1.74 0.00 0.00 68.15 67.78 4hoh h THR 18 CO -0.04 0.43 0.02 0.00 0.37 0.00 0.00 175.52 176.30 4hoh h ALA 19 N 0.80 0.41 -0.64 6.16 0.00 -1.11 -2.74 119.26 122.14 4hoh h ALA 19 Ca 0.09 -0.22 0.01 0.00 0.00 0.00 0.00 54.91 54.79 4hoh h ALA 19 Cb 0.71 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 4hoh h ALA 19 CO 0.05 0.13 0.42 0.37 0.00 0.00 0.00 179.25 180.22 4hoh h GLN 20 N 0.33 0.84 -0.90 0.00 4.15 -0.95 -1.41 115.11 117.17 4hoh h GLN 20 Ca 0.09 -0.05 -0.01 0.00 0.77 0.00 0.00 58.65 59.45 4hoh h GLN 20 Cb 0.39 -0.19 -0.04 0.00 0.21 0.00 0.00 27.48 27.85 4hoh h GLN 20 CO 0.01 0.55 0.53 0.00 -1.93 0.00 0.00 178.83 178.00 4hoh h ALA 21 N 1.24 1.14 -0.28 3.38 0.00 -1.34 0.15 119.26 123.55 4hoh h ALA 21 Ca 0.24 -0.10 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 4hoh h ALA 21 Cb -0.09 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.33 4hoh h ALA 21 CO -0.06 0.61 -0.05 0.00 0.00 0.00 0.00 179.25 179.75 4hoh h ALA 22 N 1.29 0.39 -0.49 0.00 0.00 -1.16 -1.71 119.26 117.58 4hoh h ALA 22 Ca 0.32 -0.27 -0.12 0.00 0.00 0.00 0.00 54.91 54.85 4hoh h ALA 22 Cb -0.04 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 4hoh h ALA 22 CO -0.06 0.19 -0.16 0.78 0.00 0.00 0.00 179.25 180.00 4hoh h GLY 23 N 0.30 1.02 1.28 0.00 0.00 -1.02 -2.63 103.07 102.03 4hoh h GLY 23 Ca 0.07 -0.84 -0.10 0.00 0.00 0.00 0.00 47.33 46.46 4hoh h GLY 23 CO 0.02 0.77 -0.10 -1.82 0.00 0.00 0.00 176.54 175.42 4hoh h TYR 24 N 0.83 0.94 -0.50 5.60 3.20 -0.94 -1.59 116.97 124.51 4hoh h TYR 24 Ca 0.12 -0.17 -0.00 0.00 3.14 0.00 0.00 58.73 61.82 4hoh h TYR 24 Cb 0.70 -0.24 -0.02 0.00 1.54 0.00 0.00 36.73 38.71 4hoh h TYR 24 CO 0.04 0.90 0.31 -0.22 -1.64 0.00 0.00 178.16 177.55 4hoh h LYS 25 N 0.77 0.68 -0.57 1.82 1.63 -1.16 0.12 116.57 119.85 4hoh h LYS 25 Ca 0.13 -0.06 -0.07 0.00 -0.85 0.00 0.00 60.65 59.80 4hoh h LYS 25 Cb 0.60 -0.14 -0.02 0.00 -0.60 0.00 0.00 32.23 32.06 4hoh h LYS 25 CO 0.04 0.48 0.07 -0.07 -3.45 0.00 0.00 179.45 176.53 4hoh h LEU 26 N 0.67 0.93 -0.55 5.20 3.38 -1.30 -1.82 115.31 121.82 4hoh h LEU 26 Ca 0.18 -0.27 -0.00 0.00 0.09 0.00 0.00 57.88 57.88 4hoh h LEU 26 Cb -0.02 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.45 4hoh h LEU 26 CO -0.04 0.96 0.34 -0.74 0.09 0.00 0.00 178.44 179.06 4hoh h HIS 27 N 0.86 0.73 -0.94 1.13 2.76 -0.85 0.02 115.15 118.85 4hoh h HIS 27 Ca 0.17 0.00 0.02 0.00 -2.20 0.00 0.00 60.37 58.36 4hoh h HIS 27 Cb 0.44 -0.24 -0.05 0.00 1.55 0.00 0.00 27.41 29.12 4hoh h HIS 27 CO 0.03 0.50 0.62 1.49 -1.30 0.00 0.00 177.93 179.27 4hoh h GLU 28 N 0.75 1.21 0.00 5.26 4.81 -0.51 -1.83 114.58 124.26 4hoh h GLU 28 Ca 0.20 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.36 4hoh h GLU 28 Cb -0.02 -0.27 0.00 0.00 0.63 0.00 0.00 28.75 29.08 4hoh h GLU 28 CO -0.04 0.80 -0.15 -0.25 -0.73 0.00 0.00 179.01 178.64 4hoh n ASP 29 N -4.41 0.45 -0.13 1.04 8.00 -0.71 -4.93 116.55 115.87 4hoh n ASP 29 Ca 0.11 0.38 -0.01 0.00 0.71 0.00 0.00 54.79 55.99 4hoh n ASP 29 Cb 0.04 -0.42 -0.00 0.00 -0.02 0.00 0.00 41.12 40.72 4hoh n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 4hoh n GLY 30 N 1.41 0.37 3.67 0.44 0.00 -0.17 -5.05 105.19 105.86 4hoh n GLY 30 Ca 0.06 -0.91 -0.26 0.00 0.00 0.00 0.00 46.02 44.91 4hoh n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 4hoh s GLU 31 N -3.37 2.42 0.07 1.61 2.02 -0.28 -5.02 118.70 116.15 4hoh s GLU 31 Ca 0.00 -1.11 0.00 0.00 0.02 0.00 0.00 54.97 53.88 4hoh s GLU 31 Cb 0.00 -2.36 -0.04 0.00 0.10 0.00 0.00 34.13 31.83 4hoh s GLU 31 CO 0.00 0.45 -0.05 0.95 0.02 0.00 0.00 175.26 176.63 4hoh s THR 32 N -1.76 0.42 0.05 3.63 -4.23 -1.26 -4.27 115.64 108.23 4hoh s THR 32 Ca 0.28 -1.76 -0.00 0.00 -1.18 0.00 0.00 61.69 59.02 4hoh s THR 32 Cb -0.09 -1.46 -0.03 0.00 1.34 0.00 0.00 72.50 72.26 4hoh s THR 32 CO 0.19 -0.88 -0.04 0.68 -0.54 0.00 0.00 174.62 174.03 4hoh s VAL 33 N -3.50 0.26 0.00 2.29 -7.23 -0.01 -4.88 120.40 107.33 4hoh s VAL 33 Ca 0.07 -1.54 0.00 0.00 -1.81 0.00 0.00 61.98 58.70 4hoh s VAL 33 Cb 0.05 -1.15 0.00 0.00 0.56 0.00 0.00 36.38 35.84 4hoh s VAL 33 CO -0.07 -0.82 0.00 0.61 -0.31 0.00 0.00 175.10 174.52 4hoh n GLY 34 N 0.57 -0.91 0.25 2.32 0.00 -1.25 -1.27 105.19 104.90 4hoh n GLY 34 Ca -0.17 -1.63 0.11 0.00 0.00 0.00 0.00 46.02 44.33 4hoh n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 4hoh h SER 35 N 0.00 0.00 -0.64 1.61 4.64 -1.86 -2.37 113.55 114.93 4hoh h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 4hoh h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 4hoh h SER 35 CO 0.00 0.15 0.00 0.59 -0.87 0.00 0.00 176.83 176.70 4hoh n ASN 36 N -3.68 3.51 -3.42 4.97 3.02 -1.26 -5.00 115.26 113.39 4hoh n ASN 36 Ca -0.02 -2.03 -0.13 0.00 -0.03 0.00 0.00 54.58 52.37 4hoh n ASN 36 Cb 0.26 -0.44 0.00 0.00 -0.61 0.00 0.00 39.78 39.00 4hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 4hoh n SER 37 N 1.36 -6.34 -4.86 6.41 7.64 -0.89 -4.85 113.62 112.09 4hoh n SER 37 Ca 0.22 -0.54 -0.35 0.00 1.01 0.00 0.00 58.87 59.21 4hoh n SER 37 Cb 0.56 -3.62 -0.05 0.00 -1.01 0.00 0.00 64.21 60.08 4hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 4hoh s TYR 38 N -3.04 3.57 0.31 1.43 2.02 -0.40 -3.63 117.35 117.61 4hoh s TYR 38 Ca 0.05 0.87 -0.21 0.00 -0.37 0.00 0.00 57.07 57.41 4hoh s TYR 38 Cb -0.02 -2.23 -0.09 0.00 -0.40 0.00 0.00 41.96 39.22 4hoh s TYR 38 CO 0.82 0.47 0.84 -1.25 -1.57 0.00 0.00 175.55 174.86 4hoh s PRO 39 N -2.02 4.32 0.17 -1.71 0.04 -1.26 -0.83 135.00 133.70 4hoh s PRO 39 Ca 0.36 1.03 0.03 0.00 0.04 0.00 0.00 61.00 62.46 4hoh s PRO 39 Cb -0.14 -2.67 -0.05 0.00 0.04 0.00 0.00 34.50 31.69 4hoh s PRO 39 CO 0.19 0.25 -0.05 -3.38 0.04 0.00 0.00 177.00 174.05 4hoh s HIS 40 N -1.74 1.26 0.31 0.56 -3.43 -1.17 -4.93 115.29 106.16 4hoh s HIS 40 Ca 0.50 -0.89 -0.29 0.00 -0.80 0.00 0.00 55.06 53.58 4hoh s HIS 40 Cb -0.15 -0.69 -0.12 0.00 -1.43 0.00 0.00 32.58 30.18 4hoh s HIS 40 CO 0.20 -0.06 1.42 1.63 -2.00 0.00 0.00 174.74 175.93 4hoh n LYS 41 N -0.24 2.31 -3.81 -0.38 5.02 -1.26 -1.29 118.16 118.51 4hoh n LYS 41 Ca -0.08 0.82 -0.37 0.00 -2.02 0.00 0.00 58.31 56.66 4hoh n LYS 41 Cb 0.62 -2.48 -0.13 0.00 -0.02 0.00 0.00 35.03 33.02 4hoh n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 4hoh s TYR 42 N -0.57 3.20 -1.16 2.13 5.04 -0.22 -4.72 117.35 121.04 4hoh s TYR 42 Ca 0.60 -1.39 0.27 0.00 -2.44 0.00 0.00 57.07 54.12 4hoh s TYR 42 Cb -0.56 -2.21 1.23 0.00 0.35 0.00 0.00 41.96 40.77 4hoh s TYR 42 CO 0.56 -0.70 1.88 0.09 -1.34 0.00 0.00 175.55 176.05 4hoh n ASN 43 N 4.78 0.00 -2.64 4.32 3.02 -1.26 -4.12 115.26 119.35 4hoh n ASN 43 Ca -0.14 0.28 -0.13 0.00 -0.03 0.00 0.00 54.58 54.56 4hoh n ASN 43 Cb 0.46 -0.42 0.06 0.00 -0.61 0.00 0.00 39.78 39.26 4hoh n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 4hoh n ASN 44 N -1.42 -2.93 0.27 6.41 5.15 -1.26 -4.92 115.26 116.55 4hoh n ASN 44 Ca 0.09 -0.41 0.13 0.00 -0.60 0.00 0.00 54.58 53.79 4hoh n ASN 44 Cb 0.28 -3.63 0.74 0.00 -0.53 0.00 0.00 39.78 36.64 4hoh n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 4hoh h TYR 45 N -1.46 0.00 0.00 1.20 0.05 -2.00 -1.20 116.97 113.55 4hoh h TYR 45 Ca -0.40 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.38 4hoh h TYR 45 Cb 1.24 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.98 4hoh h TYR 45 CO 0.31 0.10 0.00 0.93 -1.05 0.00 0.00 178.16 178.46 4hoh h GLU 46 N 0.00 0.00 -3.87 4.88 3.07 -1.94 -3.48 114.58 113.24 4hoh h GLU 46 Ca -0.00 0.00 -0.23 0.00 -0.50 0.00 0.00 59.36 58.63 4hoh h GLU 46 Cb 0.29 0.00 0.08 0.00 -0.84 0.00 0.00 28.75 28.28 4hoh h GLU 46 CO 0.01 0.00 -0.40 0.41 -1.40 0.00 0.00 179.01 177.63 4hoh n GLY 47 N 0.54 0.06 3.77 -3.84 0.00 -0.46 -4.99 105.19 100.28 4hoh n GLY 47 Ca 0.03 -0.13 -0.40 0.00 0.00 0.00 0.00 46.02 45.51 4hoh n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 4hoh s PHE 48 N -3.19 3.16 -1.22 1.61 0.08 -1.26 -4.92 117.98 112.23 4hoh s PHE 48 Ca 0.29 1.50 -0.08 0.00 0.12 0.00 0.00 56.93 58.76 4hoh s PHE 48 Cb -0.13 -3.55 0.20 0.00 -0.57 0.00 0.00 43.02 38.97 4hoh s PHE 48 CO 0.43 -1.50 1.74 -0.25 -0.10 0.00 0.00 175.22 175.54 4hoh n ASP 49 N 0.76 5.44 -4.76 1.36 8.00 -1.26 -5.00 116.55 121.09 4hoh n ASP 49 Ca 0.00 -3.18 -0.39 0.00 0.71 0.00 0.00 54.79 51.93 4hoh n ASP 49 Cb 0.43 -1.43 0.03 0.00 -0.02 0.00 0.00 41.12 40.13 4hoh n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 4hoh s PHE 50 N -0.38 2.40 -1.04 1.24 0.08 -1.26 -4.94 117.98 114.07 4hoh s PHE 50 Ca 0.37 1.31 0.27 0.00 0.12 0.00 0.00 56.93 59.00 4hoh s PHE 50 Cb 0.07 -3.86 0.86 0.00 -0.57 0.00 0.00 43.02 39.52 4hoh s PHE 50 CO 0.03 -2.90 1.66 0.43 -0.10 0.00 0.00 175.22 174.34 4hoh n SER 51 N -0.52 0.28 -4.61 1.36 7.64 -1.26 -4.85 113.62 111.66 4hoh n SER 51 Ca 0.07 0.06 -0.27 0.00 1.01 0.00 0.00 58.87 59.74 4hoh n SER 51 Cb 0.43 -0.09 -0.09 0.00 -1.01 0.00 0.00 64.21 63.45 4hoh n SER 51 CO 0.00 0.00 0.00 0.68 -3.01 0.00 0.00 175.04 172.71 4hoh s VAL 52 N -2.97 3.44 0.56 0.44 -7.23 -1.26 -5.12 120.40 108.26 4hoh s VAL 52 Ca 0.13 -1.49 -0.15 0.00 -1.81 0.00 0.00 61.98 58.67 4hoh s VAL 52 Cb 0.18 -2.70 -0.06 0.00 0.56 0.00 0.00 36.38 34.37 4hoh s VAL 52 CO 0.61 -0.07 1.01 -0.94 -0.31 0.00 0.00 175.10 175.41 4hoh s SER 53 N -2.76 6.34 0.98 4.85 1.04 -1.26 -5.04 113.70 117.86 4hoh s SER 53 Ca 0.25 1.56 -0.15 0.00 0.48 0.00 0.00 55.95 58.10 4hoh s SER 53 Cb -0.09 -2.50 0.19 0.00 0.10 0.00 0.00 66.02 63.71 4hoh s SER 53 CO 0.16 -0.79 1.20 -0.94 0.98 0.00 0.00 173.24 173.86 4hoh s SER 54 N -3.37 2.90 0.52 7.02 1.04 -1.26 -4.70 113.70 115.85 4hoh s SER 54 Ca 0.58 0.63 -0.20 0.00 0.48 0.00 0.00 55.95 57.44 4hoh s SER 54 Cb -0.11 -0.93 -0.07 0.00 0.10 0.00 0.00 66.02 65.01 4hoh s SER 54 CO 0.39 -2.90 1.11 -2.16 0.98 0.00 0.00 173.24 170.66 4hoh s PRO 55 N -5.55 3.52 0.16 4.02 0.04 -1.26 -4.82 135.00 131.10 4hoh s PRO 55 Ca 0.69 1.55 0.05 0.00 0.04 0.00 0.00 61.00 63.33 4hoh s PRO 55 Cb -0.09 -2.06 -0.04 0.00 0.04 0.00 0.00 34.50 32.35 4hoh s PRO 55 CO 0.53 -0.70 0.15 0.71 0.04 0.00 0.00 177.00 177.73 4hoh s TYR 56 N -1.81 3.18 -0.01 0.56 2.02 -1.26 -3.29 117.35 116.75 4hoh s TYR 56 Ca 0.70 -0.00 0.01 0.00 -0.37 0.00 0.00 57.07 57.42 4hoh s TYR 56 Cb -0.22 -1.53 -0.00 0.00 -0.40 0.00 0.00 41.96 39.81 4hoh s TYR 56 CO 0.25 0.52 -0.04 0.71 -1.57 0.00 0.00 175.55 175.42 4hoh s TYR 57 N -1.74 0.37 -0.09 2.71 2.02 0.19 -1.05 117.35 119.76 4hoh s TYR 57 Ca 0.31 -0.07 -0.02 0.00 -0.37 0.00 0.00 57.07 56.92 4hoh s TYR 57 Cb -0.10 -0.25 -0.03 0.00 -0.40 0.00 0.00 41.96 41.17 4hoh s TYR 57 CO 0.24 -0.02 0.03 -1.83 -1.57 0.00 0.00 175.55 172.40 4hoh s GLU 58 N -0.03 3.05 -0.02 -0.62 -1.05 -0.41 -1.68 118.70 117.94 4hoh s GLU 58 Ca 0.01 -0.37 -0.01 0.00 -0.15 0.00 0.00 54.97 54.45 4hoh s GLU 58 Cb -0.02 -2.85 0.02 0.00 -0.44 0.00 0.00 34.13 30.83 4hoh s GLU 58 CO -0.00 0.71 0.04 -0.46 0.95 0.00 0.00 175.26 176.50 4hoh s TRP 59 N -0.92 -0.02 0.36 4.83 -0.11 -0.45 -3.06 118.94 119.57 4hoh s TRP 59 Ca 0.14 0.12 -0.28 0.00 1.22 0.00 0.00 56.10 57.31 4hoh s TRP 59 Cb -0.11 -0.09 -0.10 0.00 -1.50 0.00 0.00 33.47 31.67 4hoh s TRP 59 CO 0.03 -0.05 1.28 -2.14 -4.62 0.00 0.00 176.95 171.45 4hoh s PRO 60 N 0.49 4.22 -0.13 5.86 0.02 -1.26 -0.10 135.00 144.09 4hoh s PRO 60 Ca -0.04 2.13 0.02 0.00 0.02 0.00 0.00 61.00 63.14 4hoh s PRO 60 Cb -0.06 -2.94 0.00 0.00 0.02 0.00 0.00 34.50 31.53 4hoh s PRO 60 CO -0.02 -0.27 -0.21 -1.50 -0.33 0.00 0.00 177.00 174.67 4hoh s ILE 61 N -1.21 2.21 -0.10 2.83 2.07 -0.88 -4.53 121.20 121.59 4hoh s ILE 61 Ca 0.52 -0.94 -0.12 0.00 -1.41 0.00 0.00 60.65 58.70 4hoh s ILE 61 Cb -0.38 -1.88 -0.05 0.00 0.13 0.00 0.00 42.46 40.28 4hoh s ILE 61 CO 0.49 0.54 0.28 -0.76 -1.91 0.00 0.00 174.94 173.59 4hoh s LEU 62 N 0.70 4.36 0.54 8.50 1.43 -1.26 -4.46 118.68 128.49 4hoh s LEU 62 Ca -0.09 0.64 0.26 0.00 -1.03 0.00 0.00 54.13 53.90 4hoh s LEU 62 Cb -0.16 -2.35 1.52 0.00 0.03 0.00 0.00 46.19 45.23 4hoh s LEU 62 CO 0.01 0.26 2.14 0.77 0.23 0.00 0.00 176.35 179.76 4hoh h SER 63 N 5.54 0.00 0.90 2.29 4.64 -1.96 -2.15 113.55 122.82 4hoh h SER 63 Ca -0.49 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 4hoh h SER 63 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 4hoh h SER 63 CO 0.66 0.07 0.00 0.77 -0.87 0.00 0.00 176.83 177.46 4hoh h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.99 -3.46 113.55 117.70 4hoh h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 4hoh h SER 64 Cb 0.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.26 4hoh h SER 64 CO 0.01 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.58 4hoh n GLY 65 N -0.05 0.19 3.82 -0.77 0.00 -0.81 -5.07 105.19 102.51 4hoh n GLY 65 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 4hoh n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 4hoh s ASP 66 N -2.16 6.27 0.05 1.61 1.01 -1.26 -5.00 116.67 117.19 4hoh s ASP 66 Ca 0.00 1.68 -0.25 0.00 0.71 0.00 0.00 52.55 54.69 4hoh s ASP 66 Cb 0.00 -2.52 -0.06 0.00 1.01 0.00 0.00 42.92 41.35 4hoh s ASP 66 CO 0.00 -0.83 0.77 -0.69 0.21 0.00 0.00 175.17 174.63 4hoh s VAL 67 N -2.53 4.71 0.26 -1.27 1.01 -1.26 -4.21 120.40 117.11 4hoh s VAL 67 Ca 0.61 1.64 -0.31 0.00 0.00 0.00 0.00 61.98 63.92 4hoh s VAL 67 Cb -0.13 -4.12 -0.12 0.00 0.00 0.00 0.00 36.38 32.01 4hoh s VAL 67 CO 0.33 0.37 1.53 0.00 0.00 0.00 0.00 175.10 177.34 4hoh n TYR 68 N 2.73 2.57 -2.14 5.22 9.36 -1.26 -4.92 117.16 128.72 4hoh n TYR 68 Ca -0.03 0.31 0.03 0.00 3.32 0.00 0.00 57.90 61.53 4hoh n TYR 68 Cb 0.50 -2.55 0.03 0.00 -0.63 0.00 0.00 39.34 36.70 4hoh n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 4hoh n SER 69 N 2.32 0.73 0.00 2.98 3.41 -1.26 -5.00 113.62 116.80 4hoh n SER 69 Ca 0.10 -2.21 0.00 0.00 -0.26 0.00 0.00 58.87 56.50 4hoh n SER 69 Cb 0.34 -0.28 0.00 0.00 -0.26 0.00 0.00 64.21 64.01 4hoh n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 4hoh n GLY 70 N 0.05 0.99 0.00 5.00 0.00 -1.26 -4.78 105.19 105.19 4hoh n GLY 70 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 4hoh n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 4hoh n GLY 71 N -0.68 0.95 3.67 -0.02 0.00 -1.26 -3.87 105.19 103.98 4hoh n GLY 71 Ca 0.00 -1.41 -0.42 0.00 0.00 0.00 0.00 46.02 44.18 4hoh n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 4hoh s SER 72 N -1.00 6.93 0.46 1.61 0.01 -1.26 -4.77 113.70 115.67 4hoh s SER 72 Ca 0.00 1.87 0.26 0.00 1.31 0.00 0.00 55.95 59.39 4hoh s SER 72 Cb 0.00 -2.55 0.87 0.00 0.21 0.00 0.00 66.02 64.55 4hoh s SER 72 CO 0.00 -0.72 1.80 1.55 0.41 0.00 0.00 173.24 176.28 4hoh h PRO 73 N 8.05 0.00 0.00 12.44 0.13 -1.99 -3.50 132.00 147.13 4hoh h PRO 73 Ca -0.32 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 4hoh h PRO 73 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 4hoh h PRO 73 CO 0.93 0.15 0.00 0.41 -0.23 0.00 0.00 178.00 179.26 4hoh n GLY 74 N 0.38 -1.50 0.06 1.56 0.00 -1.26 -4.46 105.19 99.96 4hoh n GLY 74 Ca 0.01 -1.28 0.11 0.00 0.00 0.00 0.00 46.02 44.86 4hoh n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4hoh n ALA 75 N 0.77 2.85 -2.65 4.61 0.00 -1.26 -4.98 120.51 119.85 4hoh n ALA 75 Ca 0.00 -0.38 -0.35 0.00 0.00 0.00 0.00 53.44 52.71 4hoh n ALA 75 Cb 0.00 -0.94 -0.05 0.00 0.00 0.00 0.00 19.45 18.46 4hoh n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 4hoh s ASP 76 N -4.71 6.59 0.01 0.00 1.01 -1.26 -1.05 116.67 117.26 4hoh s ASP 76 Ca -0.02 0.70 -0.00 0.00 0.71 0.00 0.00 52.55 53.94 4hoh s ASP 76 Cb 0.12 -2.14 -0.01 0.00 1.01 0.00 0.00 42.92 41.90 4hoh s ASP 76 CO 0.84 0.21 -0.02 -0.13 0.21 0.00 0.00 175.17 176.29 4hoh s ARG 77 N -1.80 0.23 -0.09 8.23 1.81 -0.00 -2.07 118.95 125.26 4hoh s ARG 77 Ca 0.30 -0.43 -0.02 0.00 -1.72 0.00 0.00 55.73 53.86 4hoh s ARG 77 Cb -0.14 0.08 -0.03 0.00 -0.45 0.00 0.00 34.95 34.41 4hoh s ARG 77 CO 0.17 -0.04 0.01 0.14 -0.68 0.00 0.00 175.30 174.90 4hoh s VAL 78 N -1.04 4.35 -0.17 3.52 -7.23 0.86 -0.96 120.40 119.73 4hoh s VAL 78 Ca -0.11 -0.24 -0.00 0.00 -1.81 0.00 0.00 61.98 59.82 4hoh s VAL 78 Cb -0.07 -2.83 0.00 0.00 0.56 0.00 0.00 36.38 34.04 4hoh s VAL 78 CO -0.01 0.60 -0.15 -0.69 -0.31 0.00 0.00 175.10 174.55 4hoh s VAL 79 N -0.89 2.62 0.23 1.32 1.01 0.27 -1.34 120.40 123.62 4hoh s VAL 79 Ca 0.13 -0.77 0.05 0.00 0.00 0.00 0.00 61.98 61.39 4hoh s VAL 79 Cb -0.11 -2.12 -0.05 0.00 0.00 0.00 0.00 36.38 34.10 4hoh s VAL 79 CO 0.02 0.51 -0.05 0.72 0.00 0.00 0.00 175.10 176.30 4hoh s PHE 80 N 0.98 1.63 0.04 5.22 -0.12 -0.68 -0.28 117.98 124.78 4hoh s PHE 80 Ca -0.02 -0.79 0.00 0.00 -0.05 0.00 0.00 56.93 56.07 4hoh s PHE 80 Cb -0.15 -0.90 0.00 0.00 -0.63 0.00 0.00 43.02 41.34 4hoh s PHE 80 CO -0.03 0.11 0.04 0.27 -0.05 0.00 0.00 175.22 175.56 4hoh n ASN 81 N -0.42 1.04 0.26 1.98 0.23 -0.74 -0.64 115.26 116.97 4hoh n ASN 81 Ca -0.06 -1.15 0.17 0.00 -0.53 0.00 0.00 54.58 53.01 4hoh n ASN 81 Cb 0.63 -0.01 0.77 0.00 -2.08 0.00 0.00 39.78 39.09 4hoh n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 4hoh h GLU 82 N 0.00 0.00 -0.60 -3.83 4.81 -1.83 -2.05 114.58 111.08 4hoh h GLU 82 Ca -0.03 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 4hoh h GLU 82 Cb 0.10 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.48 4hoh h GLU 82 CO 0.04 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.41 4hoh n ASN 83 N -2.87 3.28 -3.36 1.04 5.03 -1.26 -4.92 115.26 112.20 4hoh n ASN 83 Ca -0.00 -2.04 -0.23 0.00 0.87 0.00 0.00 54.58 53.18 4hoh n ASN 83 Cb 0.22 -0.41 0.07 0.00 -1.02 0.00 0.00 39.78 38.63 4hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 4hoh n ASN 84 N 1.20 -6.20 -4.77 6.41 4.05 -0.77 -5.00 115.26 110.19 4hoh n ASN 84 Ca 0.20 -0.47 -0.36 0.00 0.45 0.00 0.00 54.58 54.41 4hoh n ASN 84 Cb 0.53 -4.86 -0.08 0.00 1.23 0.00 0.00 39.78 36.60 4hoh n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 4hoh s GLN 85 N -6.14 3.17 -0.12 1.20 -0.21 -1.26 -4.91 119.66 111.40 4hoh s GLN 85 Ca 0.51 -0.30 -0.30 0.00 0.02 0.00 0.00 55.36 55.29 4hoh s GLN 85 Cb -0.22 -2.96 -0.02 0.00 1.00 0.00 0.00 33.01 30.81 4hoh s GLN 85 CO 0.63 0.73 1.20 -1.17 -2.12 0.00 0.00 175.29 174.56 4hoh s LEU 86 N -0.99 4.22 -0.12 2.90 2.96 -1.26 -1.79 118.68 124.60 4hoh s LEU 86 Ca 0.14 1.71 -0.07 0.00 -0.22 0.00 0.00 54.13 55.69 4hoh s LEU 86 Cb -0.12 -3.55 -0.26 0.00 0.50 0.00 0.00 46.19 42.77 4hoh s LEU 86 CO 0.04 -0.65 0.37 0.00 -1.32 0.00 0.00 176.35 174.78 4hoh n ALA 87 N 5.85 0.87 0.00 5.97 0.00 0.61 -4.85 120.51 128.96 4hoh n ALA 87 Ca 0.12 -0.58 0.00 0.00 0.00 0.00 0.00 53.44 52.98 4hoh n ALA 87 Cb 0.46 -0.68 0.00 0.00 0.00 0.00 0.00 19.45 19.23 4hoh n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 4hoh n GLY 88 N 1.97 -0.38 3.07 0.00 0.00 -1.00 -4.68 105.19 104.17 4hoh n GLY 88 Ca -0.32 -1.06 -0.31 0.00 0.00 0.00 0.00 46.02 44.34 4hoh n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 4hoh s VAL 89 N -2.00 1.74 0.33 1.61 1.01 -1.26 -0.57 120.40 121.25 4hoh s VAL 89 Ca 0.00 -0.75 0.06 0.00 0.00 0.00 0.00 61.98 61.29 4hoh s VAL 89 Cb 0.00 -1.59 -0.06 0.00 0.00 0.00 0.00 36.38 34.72 4hoh s VAL 89 CO 0.00 0.49 -0.01 0.27 0.00 0.00 0.00 175.10 175.85 4hoh s ILE 90 N 1.27 1.61 0.02 2.22 -4.36 -0.14 -1.12 121.20 120.69 4hoh s ILE 90 Ca 0.01 -2.06 -0.18 0.00 -0.26 0.00 0.00 60.65 58.17 4hoh s ILE 90 Cb -0.14 -2.69 0.03 0.00 1.25 0.00 0.00 42.46 40.91 4hoh s ILE 90 CO -0.09 -0.13 0.39 0.28 0.24 0.00 0.00 174.94 175.63 4hoh s THR 91 N -3.02 0.06 -0.49 8.37 -1.32 -0.15 -0.82 115.64 118.26 4hoh s THR 91 Ca 0.33 -0.46 0.24 0.00 -1.21 0.00 0.00 61.69 60.59 4hoh s THR 91 Cb 0.07 -0.87 0.22 0.00 -1.51 0.00 0.00 72.50 70.41 4hoh s THR 91 CO 0.15 -0.25 1.50 0.45 -2.21 0.00 0.00 174.62 174.25 4hoh h HIS 92 N 3.26 0.00 -2.45 9.09 3.86 -1.30 -0.94 115.15 126.66 4hoh h HIS 92 Ca -0.31 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.37 4hoh h HIS 92 Cb 1.19 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.67 4hoh h HIS 92 CO 0.44 0.00 1.18 0.00 0.86 0.00 0.00 177.93 180.41 4hoh s ALA 93 N -3.21 3.60 0.00 2.45 0.00 -1.26 -1.73 121.76 121.61 4hoh s ALA 93 Ca 0.06 1.23 0.00 0.00 0.00 0.00 0.00 51.96 53.25 4hoh s ALA 93 Cb 0.09 -3.81 0.00 0.00 0.00 0.00 0.00 23.12 19.40 4hoh s ALA 93 CO 0.68 -1.49 0.00 0.41 0.00 0.00 0.00 175.76 175.36 4hoh n GLY 94 N 4.40 0.65 3.62 0.00 0.00 -1.26 -4.68 105.19 107.93 4hoh n GLY 94 Ca 0.19 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.94 4hoh n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4hoh s ALA 95 N -2.22 3.09 0.69 4.61 0.00 -0.70 -5.00 121.76 122.22 4hoh s ALA 95 Ca 0.00 -1.41 -0.07 0.00 0.00 0.00 0.00 51.96 50.48 4hoh s ALA 95 Cb 0.00 -0.88 0.05 0.00 0.00 0.00 0.00 23.12 22.28 4hoh s ALA 95 CO 0.00 0.48 1.01 -1.54 0.00 0.00 0.00 175.76 175.70 4hoh s SER 96 N -2.89 5.03 0.00 0.00 1.04 -1.26 -4.85 113.70 110.77 4hoh s SER 96 Ca 0.26 0.60 0.00 0.00 0.48 0.00 0.00 55.95 57.29 4hoh s SER 96 Cb -0.09 -1.33 0.00 0.00 0.10 0.00 0.00 66.02 64.70 4hoh s SER 96 CO 0.17 -1.47 0.00 0.61 0.98 0.00 0.00 173.24 173.53 4hoh n GLY 97 N -2.88 2.17 0.81 7.32 0.00 -1.26 -1.08 105.19 110.26 4hoh n GLY 97 Ca 0.07 0.26 0.03 0.00 0.00 0.00 0.00 46.02 46.39 4hoh n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 4hoh n ASN 98 N 1.78 2.76 -4.78 1.61 5.15 -1.26 -5.04 115.26 115.49 4hoh n ASN 98 Ca 0.00 -3.44 -0.29 0.00 -0.60 0.00 0.00 54.58 50.24 4hoh n ASN 98 Cb 0.00 -0.56 0.12 0.00 -0.53 0.00 0.00 39.78 38.82 4hoh n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 4hoh s ASN 99 N -2.52 3.79 0.13 1.20 0.01 -0.24 -5.05 114.94 112.26 4hoh s ASN 99 Ca 0.41 1.15 0.08 0.00 -0.71 0.00 0.00 52.86 53.79 4hoh s ASN 99 Cb 0.36 -1.81 -0.04 0.00 0.41 0.00 0.00 41.25 40.17 4hoh s ASN 99 CO 0.02 -2.40 -0.19 -0.36 -1.51 0.00 0.00 177.10 172.66 4hoh s PHE 100 N -3.17 1.78 0.12 2.20 0.08 -1.26 -4.44 117.98 113.28 4hoh s PHE 100 Ca 0.63 -0.45 0.05 0.00 0.12 0.00 0.00 56.93 57.28 4hoh s PHE 100 Cb -0.15 -0.93 -0.04 0.00 -0.57 0.00 0.00 43.02 41.33 4hoh s PHE 100 CO 0.54 0.26 -0.13 0.14 -0.10 0.00 0.00 175.22 175.93 4hoh s VAL 101 N -1.64 1.24 0.38 -0.44 -7.23 -0.36 -4.94 120.40 107.41 4hoh s VAL 101 Ca 0.11 -1.70 -0.24 0.00 -1.81 0.00 0.00 61.98 58.34 4hoh s VAL 101 Cb -0.08 -1.49 -0.10 0.00 0.56 0.00 0.00 36.38 35.27 4hoh s VAL 101 CO 0.05 -0.45 0.97 -1.83 -0.31 0.00 0.00 175.10 173.54 4hoh s GLU 102 N -2.70 4.36 0.09 4.82 1.03 -1.26 -0.98 118.70 124.06 4hoh s GLU 102 Ca 0.08 1.31 -0.22 0.00 0.03 0.00 0.00 54.97 56.17 4hoh s GLU 102 Cb -0.04 -2.54 -0.07 0.00 -0.80 0.00 0.00 34.13 30.68 4hoh s GLU 102 CO 0.02 0.07 0.66 0.00 -1.33 0.00 0.00 175.26 174.68