#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 5hoh h ASP 3 N 6.57 0.40 -3.42 0.00 3.32 -1.44 -3.43 116.42 118.41 5hoh h ASP 3 Ca 0.35 -0.20 -0.47 0.00 0.02 0.00 0.00 57.03 56.74 5hoh h ASP 3 Cb 0.77 -0.11 -0.34 0.00 0.22 0.00 0.00 39.33 39.87 5hoh h ASP 3 CO 1.40 0.83 -0.80 -0.31 -1.72 0.00 0.00 179.24 178.65 5hoh s TYR 4 N -4.02 1.15 -0.33 4.55 2.02 -0.34 -4.93 117.35 115.45 5hoh s TYR 4 Ca -0.05 -0.40 -0.02 0.00 -0.37 0.00 0.00 57.07 56.22 5hoh s TYR 4 Cb 0.12 -0.90 0.07 0.00 -0.40 0.00 0.00 41.96 40.85 5hoh s TYR 4 CO 0.80 -0.25 0.06 0.99 -1.57 0.00 0.00 175.55 175.58 5hoh s THR 5 N 0.83 3.08 -0.55 -0.71 2.01 0.25 -0.60 115.64 119.95 5hoh s THR 5 Ca -0.12 -1.57 -0.09 0.00 0.31 0.00 0.00 61.69 60.22 5hoh s THR 5 Cb -0.15 -2.88 0.14 0.00 0.01 0.00 0.00 72.50 69.62 5hoh s THR 5 CO 0.02 -0.28 0.42 0.00 -0.69 0.00 0.00 174.62 174.09 5hoh n GLY 7 N 4.51 3.41 0.82 0.00 0.00 -1.26 -0.74 105.19 111.92 5hoh n GLY 7 Ca -0.02 0.01 0.12 0.00 0.00 0.00 0.00 46.02 46.13 5hoh n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 5hoh n SER 8 N 9.36 2.66 -4.77 1.61 3.41 -1.26 -4.94 113.62 119.69 5hoh n SER 8 Ca 0.00 -1.84 -0.39 0.00 -0.26 0.00 0.00 58.87 56.37 5hoh n SER 8 Cb 0.00 0.10 -0.06 0.00 -0.26 0.00 0.00 64.21 64.00 5hoh n SER 8 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 5hoh s ALA 9 N -2.11 3.44 -0.20 7.33 0.00 0.08 -5.06 121.76 125.24 5hoh s ALA 9 Ca 0.27 0.35 -0.01 0.00 0.00 0.00 0.00 51.96 52.56 5hoh s ALA 9 Cb 0.20 -2.96 0.01 0.00 0.00 0.00 0.00 23.12 20.36 5hoh s ALA 9 CO 0.36 0.27 -0.12 0.00 0.00 0.00 0.00 175.76 176.27 5hoh s TYR 11 N 1.33 2.08 0.39 0.00 2.02 0.23 -4.99 117.35 118.40 5hoh s TYR 11 Ca 0.04 -0.40 0.07 0.00 -0.37 0.00 0.00 57.07 56.42 5hoh s TYR 11 Cb -0.14 -1.18 -0.00 0.00 -0.40 0.00 0.00 41.96 40.24 5hoh s TYR 11 CO -0.07 0.21 0.48 -1.54 -1.57 0.00 0.00 175.55 173.06 5hoh s SER 12 N -1.68 5.61 0.39 2.29 1.04 -1.25 -1.06 113.70 119.05 5hoh s SER 12 Ca 0.10 -0.42 0.07 0.00 0.48 0.00 0.00 55.95 56.19 5hoh s SER 12 Cb -0.10 -0.84 0.82 0.00 0.10 0.00 0.00 66.02 66.01 5hoh s SER 12 CO 0.04 -0.61 2.02 0.28 0.98 0.00 0.00 173.24 175.95 5hoh h SER 13 N 0.84 0.54 -0.63 7.02 0.02 -1.95 -1.87 113.55 117.52 5hoh h SER 13 Ca -0.42 -0.01 -0.08 0.00 -0.84 0.00 0.00 61.79 60.43 5hoh h SER 13 Cb 1.27 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 63.66 5hoh h SER 13 CO 0.51 0.37 0.06 0.28 -1.14 0.00 0.00 176.83 176.91 5hoh h SER 14 N 0.63 1.04 -0.31 3.07 0.02 -1.96 -0.92 113.55 115.12 5hoh h SER 14 Ca 0.21 -0.26 -0.01 0.00 -0.84 0.00 0.00 61.79 60.89 5hoh h SER 14 Cb 0.08 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 62.33 5hoh h SER 14 CO -0.06 1.05 0.16 0.44 -1.14 0.00 0.00 176.83 177.29 5hoh h ASP 15 N 0.99 0.39 -0.19 3.07 3.32 -1.74 -1.38 116.42 120.89 5hoh h ASP 15 Ca 0.19 -0.10 -0.01 0.00 0.02 0.00 0.00 57.03 57.13 5hoh h ASP 15 Cb 0.48 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 39.92 5hoh h ASP 15 CO 0.02 0.37 0.07 0.58 -1.72 0.00 0.00 179.24 178.56 5hoh h VAL 16 N 0.37 1.18 -0.90 -1.35 2.07 -1.32 -2.04 116.25 114.27 5hoh h VAL 16 Ca 0.11 -0.55 0.02 0.00 0.82 0.00 0.00 66.70 67.10 5hoh h VAL 16 Cb 0.08 1.19 -0.05 0.00 -1.52 0.00 0.00 31.29 30.98 5hoh h VAL 16 CO -0.02 0.17 0.59 -1.28 0.02 0.00 0.00 177.57 177.05 5hoh h SER 17 N 0.14 0.99 -0.42 0.57 0.87 -1.10 0.12 113.55 114.72 5hoh h SER 17 Ca 0.06 -0.02 -0.13 0.00 -1.23 0.00 0.00 61.79 60.48 5hoh h SER 17 Cb 0.21 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.93 5hoh h SER 17 CO -0.00 0.70 -0.24 0.74 -0.53 0.00 0.00 176.83 177.50 5hoh h THR 18 N 1.16 1.28 -0.24 2.23 2.02 -1.16 -1.48 112.91 116.71 5hoh h THR 18 Ca 0.35 -1.40 -0.05 0.00 0.77 0.00 0.00 66.41 66.08 5hoh h THR 18 Cb -0.06 1.26 -0.01 0.00 -1.74 0.00 0.00 68.15 67.60 5hoh h THR 18 CO -0.10 0.47 -0.05 0.00 0.37 0.00 0.00 175.52 176.21 5hoh h ALA 19 N 0.82 0.34 -0.53 6.16 0.00 -0.97 -2.66 119.26 122.41 5hoh h ALA 19 Ca 0.09 -0.26 0.04 0.00 0.00 0.00 0.00 54.91 54.78 5hoh h ALA 19 Cb 0.81 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.47 5hoh h ALA 19 CO 0.07 0.13 0.29 0.37 0.00 0.00 0.00 179.25 180.11 5hoh h GLN 20 N 0.21 0.55 -0.86 0.00 4.15 -0.75 -1.90 115.11 116.52 5hoh h GLN 20 Ca 0.06 -0.03 0.03 0.00 0.77 0.00 0.00 58.65 59.48 5hoh h GLN 20 Cb 0.51 -0.12 -0.05 0.00 0.21 0.00 0.00 27.48 28.03 5hoh h GLN 20 CO 0.02 0.36 0.56 0.00 -1.93 0.00 0.00 178.83 177.85 5hoh h ALA 21 N 1.27 1.12 -0.46 3.38 0.00 -1.19 -0.79 119.26 122.59 5hoh h ALA 21 Ca 0.23 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 5hoh h ALA 21 Cb 0.10 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 5hoh h ALA 21 CO -0.14 0.42 0.17 0.00 0.00 0.00 0.00 179.25 179.71 5hoh h ALA 22 N 1.34 0.60 -0.15 0.00 0.00 -1.05 -2.16 119.26 117.84 5hoh h ALA 22 Ca 0.33 -0.16 -0.16 0.00 0.00 0.00 0.00 54.91 54.92 5hoh h ALA 22 Cb -0.04 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 5hoh h ALA 22 CO -0.10 0.23 -0.59 0.78 0.00 0.00 0.00 179.25 179.56 5hoh h GLY 23 N 0.61 0.54 1.62 0.00 0.00 -1.02 -2.93 103.07 101.89 5hoh h GLY 23 Ca 0.15 -0.66 -0.11 0.00 0.00 0.00 0.00 47.33 46.71 5hoh h GLY 23 CO -0.01 0.59 -0.33 -1.82 0.00 0.00 0.00 176.54 174.97 5hoh h TYR 24 N 0.37 0.50 -0.41 5.60 3.20 -1.09 -1.59 116.97 123.54 5hoh h TYR 24 Ca -0.00 -0.12 -0.02 0.00 3.14 0.00 0.00 58.73 61.72 5hoh h TYR 24 Cb 1.14 -0.12 -0.02 0.00 1.54 0.00 0.00 36.73 39.27 5hoh h TYR 24 CO 0.04 0.72 0.18 -0.22 -1.64 0.00 0.00 178.16 177.24 5hoh h LYS 25 N 0.38 0.61 -0.49 1.82 1.63 -1.32 0.38 116.57 119.57 5hoh h LYS 25 Ca 0.04 -0.10 -0.11 0.00 -0.85 0.00 0.00 60.65 59.64 5hoh h LYS 25 Cb 0.77 -0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 32.28 5hoh h LYS 25 CO 0.06 0.56 -0.12 -0.07 -3.45 0.00 0.00 179.45 176.43 5hoh h LEU 26 N 0.53 0.91 -0.47 5.20 3.38 -1.35 -1.47 115.31 122.03 5hoh h LEU 26 Ca 0.14 -0.29 -0.01 0.00 0.09 0.00 0.00 57.88 57.81 5hoh h LEU 26 Cb 0.16 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 5hoh h LEU 26 CO -0.01 1.03 0.27 -0.74 0.09 0.00 0.00 178.44 179.08 5hoh h HIS 27 N 0.81 0.63 -0.70 1.13 2.76 -0.98 0.78 115.15 119.58 5hoh h HIS 27 Ca 0.13 -0.01 -0.04 0.00 -2.20 0.00 0.00 60.37 58.25 5hoh h HIS 27 Cb 0.65 -0.20 -0.03 0.00 1.55 0.00 0.00 27.41 29.37 5hoh h HIS 27 CO 0.04 0.46 0.29 1.49 -1.30 0.00 0.00 177.93 178.91 5hoh h GLU 28 N 0.62 1.05 0.00 5.26 4.81 -0.76 -2.19 114.58 123.37 5hoh h GLU 28 Ca 0.17 -0.18 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 5hoh h GLU 28 Cb 0.02 -0.17 0.00 0.00 0.63 0.00 0.00 28.75 29.23 5hoh h GLU 28 CO -0.03 0.86 0.00 -0.25 -0.73 0.00 0.00 179.01 178.86 5hoh n ASP 29 N -4.38 0.21 -1.34 1.04 8.00 -0.57 -4.92 116.55 114.59 5hoh n ASP 29 Ca 0.06 0.53 -0.09 0.00 0.71 0.00 0.00 54.79 56.00 5hoh n ASP 29 Cb 0.17 -0.58 0.02 0.00 -0.02 0.00 0.00 41.12 40.70 5hoh n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 5hoh n GLY 30 N 1.05 0.22 3.43 0.44 0.00 0.11 -5.04 105.19 105.40 5hoh n GLY 30 Ca 0.06 -0.42 -0.22 0.00 0.00 0.00 0.00 46.02 45.43 5hoh n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 5hoh s GLU 31 N -5.01 1.57 0.08 1.61 2.02 -0.25 -5.03 118.70 113.69 5hoh s GLU 31 Ca 0.12 -1.71 0.01 0.00 0.02 0.00 0.00 54.97 53.42 5hoh s GLU 31 Cb -0.05 -1.56 -0.04 0.00 0.10 0.00 0.00 34.13 32.57 5hoh s GLU 31 CO 0.15 0.28 -0.06 0.95 0.02 0.00 0.00 175.26 176.61 5hoh s THR 32 N -2.65 0.55 0.06 3.63 -4.23 -1.26 -4.38 115.64 107.35 5hoh s THR 32 Ca 0.27 -1.80 -0.02 0.00 -1.18 0.00 0.00 61.69 58.96 5hoh s THR 32 Cb -0.04 -1.51 -0.04 0.00 1.34 0.00 0.00 72.50 72.26 5hoh s THR 32 CO 0.12 -0.85 -0.01 0.68 -0.54 0.00 0.00 174.62 174.03 5hoh s VAL 33 N -3.44 0.21 0.00 2.29 -7.23 0.10 -4.88 120.40 107.46 5hoh s VAL 33 Ca 0.08 -1.75 0.00 0.00 -1.81 0.00 0.00 61.98 58.50 5hoh s VAL 33 Cb 0.04 -1.51 0.00 0.00 0.56 0.00 0.00 36.38 35.47 5hoh s VAL 33 CO -0.05 -0.95 0.00 0.61 -0.31 0.00 0.00 175.10 174.39 5hoh n GLY 34 N 0.09 -1.17 0.34 2.32 0.00 -1.25 -0.96 105.19 104.55 5hoh n GLY 34 Ca -0.14 -1.59 0.04 0.00 0.00 0.00 0.00 46.02 44.33 5hoh n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 5hoh h SER 35 N 0.00 0.65 -0.43 1.61 4.64 -1.84 -2.31 113.55 115.87 5hoh h SER 35 Ca 0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 5hoh h SER 35 Cb 0.00 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 61.94 5hoh h SER 35 CO 0.00 0.45 0.00 0.59 -0.87 0.00 0.00 176.83 177.00 5hoh n ASN 36 N -4.46 3.11 -3.34 4.97 4.13 -1.26 -4.98 115.26 113.43 5hoh n ASN 36 Ca 0.08 -2.24 -0.11 0.00 1.68 0.00 0.00 54.58 53.99 5hoh n ASN 36 Cb 0.13 -0.44 0.01 0.00 -1.54 0.00 0.00 39.78 37.93 5hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 5hoh n SER 37 N 0.68 -6.66 -4.87 6.41 7.64 -0.87 -4.86 113.62 111.09 5hoh n SER 37 Ca 0.16 -0.44 -0.35 0.00 1.01 0.00 0.00 58.87 59.25 5hoh n SER 37 Cb 0.58 -4.03 -0.05 0.00 -1.01 0.00 0.00 64.21 59.69 5hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 5hoh s TYR 38 N -3.05 3.60 0.40 1.43 2.02 -0.14 -3.61 117.35 118.01 5hoh s TYR 38 Ca 0.05 0.77 -0.18 0.00 -0.37 0.00 0.00 57.07 57.34 5hoh s TYR 38 Cb -0.02 -2.14 -0.10 0.00 -0.40 0.00 0.00 41.96 39.31 5hoh s TYR 38 CO 0.80 0.56 0.86 -1.25 -1.57 0.00 0.00 175.55 174.96 5hoh s PRO 39 N -1.72 4.10 0.11 -1.71 0.04 -1.26 -0.72 135.00 133.83 5hoh s PRO 39 Ca 0.30 0.90 -0.01 0.00 0.04 0.00 0.00 61.00 62.23 5hoh s PRO 39 Cb -0.14 -2.28 -0.04 0.00 0.04 0.00 0.00 34.50 32.08 5hoh s PRO 39 CO 0.16 0.02 0.02 -3.38 0.04 0.00 0.00 177.00 173.86 5hoh s HIS 40 N -2.16 0.79 0.18 0.56 -3.43 -1.16 -4.91 115.29 105.17 5hoh s HIS 40 Ca 0.58 -1.14 -0.33 0.00 -0.80 0.00 0.00 55.06 53.37 5hoh s HIS 40 Cb -0.10 -0.48 -0.14 0.00 -1.43 0.00 0.00 32.58 30.43 5hoh s HIS 40 CO 0.17 -0.42 1.45 1.63 -2.00 0.00 0.00 174.74 175.57 5hoh n LYS 41 N -0.04 1.88 -3.64 -0.38 5.02 -1.26 -1.14 118.16 118.61 5hoh n LYS 41 Ca -0.09 0.68 -0.39 0.00 -2.02 0.00 0.00 58.31 56.49 5hoh n LYS 41 Cb 0.63 -2.36 -0.11 0.00 -0.02 0.00 0.00 35.03 33.16 5hoh n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 5hoh s TYR 42 N 0.41 3.21 -0.55 2.13 5.04 -0.13 -4.73 117.35 122.73 5hoh s TYR 42 Ca 0.75 -0.77 0.26 0.00 -2.44 0.00 0.00 57.07 54.87 5hoh s TYR 42 Cb -0.72 -2.39 0.87 0.00 0.35 0.00 0.00 41.96 40.08 5hoh s TYR 42 CO 0.44 -0.55 1.76 -0.91 -1.34 0.00 0.00 175.55 174.95 5hoh h ASN 43 N 8.38 0.00 -5.21 4.32 2.35 -1.93 -3.37 115.58 120.11 5hoh h ASN 43 Ca -0.29 0.00 -0.30 0.00 -0.55 0.00 0.00 56.30 55.16 5hoh h ASN 43 Cb 1.13 0.00 0.15 0.00 0.05 0.00 0.00 38.32 39.64 5hoh h ASN 43 CO 0.64 0.00 -0.67 -3.20 -1.65 0.00 0.00 177.43 172.55 5hoh n ASN 44 N -2.40 -2.47 0.11 5.81 5.15 -1.26 -4.91 115.26 115.30 5hoh n ASN 44 Ca 0.04 -0.54 0.04 0.00 -0.60 0.00 0.00 54.58 53.52 5hoh n ASN 44 Cb 0.36 -4.56 0.44 0.00 -0.53 0.00 0.00 39.78 35.49 5hoh n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 5hoh h TYR 45 N -1.75 0.28 0.00 1.20 0.05 -2.01 -1.85 116.97 112.89 5hoh h TYR 45 Ca -0.52 -0.01 -0.01 0.00 0.05 0.00 0.00 58.73 58.24 5hoh h TYR 45 Cb 1.30 -0.09 -0.00 0.00 1.01 0.00 0.00 36.73 38.95 5hoh h TYR 45 CO 0.39 0.30 -0.03 0.93 -1.05 0.00 0.00 178.16 178.70 5hoh h GLU 46 N 0.28 0.00 -3.29 4.88 3.07 -1.94 -3.47 114.58 114.11 5hoh h GLU 46 Ca 0.07 0.00 -0.17 0.00 -0.50 0.00 0.00 59.36 58.76 5hoh h GLU 46 Cb 0.19 0.00 0.07 0.00 -0.84 0.00 0.00 28.75 28.17 5hoh h GLU 46 CO 0.00 0.03 -0.31 0.41 -1.40 0.00 0.00 179.01 177.74 5hoh n GLY 47 N -0.76 0.23 3.78 -3.84 0.00 -0.69 -5.01 105.19 98.90 5hoh n GLY 47 Ca -0.02 -0.25 -0.35 0.00 0.00 0.00 0.00 46.02 45.40 5hoh n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 5hoh s PHE 48 N -3.15 2.86 -0.93 1.61 0.08 -1.26 -4.97 117.98 112.21 5hoh s PHE 48 Ca 0.19 1.56 -0.18 0.00 0.12 0.00 0.00 56.93 58.62 5hoh s PHE 48 Cb -0.08 -3.24 0.15 0.00 -0.57 0.00 0.00 43.02 39.28 5hoh s PHE 48 CO 0.32 -1.28 1.10 -0.51 -0.10 0.00 0.00 175.22 174.75 5hoh s ASP 49 N -1.71 6.68 0.06 1.36 1.01 -1.26 -5.02 116.67 117.79 5hoh s ASP 49 Ca 0.68 -2.21 -0.21 0.00 0.71 0.00 0.00 52.55 51.52 5hoh s ASP 49 Cb -0.23 -2.37 -0.06 0.00 1.01 0.00 0.00 42.92 41.27 5hoh s ASP 49 CO 0.27 -0.97 0.61 -0.36 0.21 0.00 0.00 175.17 174.94 5hoh s PHE 50 N 2.21 3.77 -0.86 4.23 0.08 -1.26 -4.97 117.98 121.19 5hoh s PHE 50 Ca 0.31 1.30 0.26 0.00 0.12 0.00 0.00 56.93 58.92 5hoh s PHE 50 Cb -0.05 -2.59 0.99 0.00 -0.57 0.00 0.00 43.02 40.80 5hoh s PHE 50 CO -0.09 0.48 1.80 0.43 -0.10 0.00 0.00 175.22 177.74 5hoh n SER 51 N 2.11 0.34 -4.60 1.36 7.64 -1.26 -4.79 113.62 114.42 5hoh n SER 51 Ca -0.08 0.54 -0.27 0.00 1.01 0.00 0.00 58.87 60.08 5hoh n SER 51 Cb 0.51 -0.63 -0.09 0.00 -1.01 0.00 0.00 64.21 62.99 5hoh n SER 51 CO 0.00 0.00 0.00 0.68 -3.01 0.00 0.00 175.04 172.71 5hoh s VAL 52 N -3.07 3.37 0.57 0.44 -7.23 -1.26 -5.13 120.40 108.09 5hoh s VAL 52 Ca 0.11 -1.58 -0.09 0.00 -1.81 0.00 0.00 61.98 58.60 5hoh s VAL 52 Cb 0.15 -2.68 -0.04 0.00 0.56 0.00 0.00 36.38 34.37 5hoh s VAL 52 CO 0.50 -0.11 0.95 -0.94 -0.31 0.00 0.00 175.10 175.19 5hoh s SER 53 N -2.88 6.23 0.85 4.85 1.04 -1.26 -5.03 113.70 117.50 5hoh s SER 53 Ca 0.26 1.25 -0.13 0.00 0.48 0.00 0.00 55.95 57.81 5hoh s SER 53 Cb -0.09 -2.39 0.11 0.00 0.10 0.00 0.00 66.02 63.76 5hoh s SER 53 CO 0.16 -0.78 1.22 -0.94 0.98 0.00 0.00 173.24 173.88 5hoh s SER 54 N -4.16 4.14 0.70 7.02 1.04 -1.26 -4.72 113.70 116.48 5hoh s SER 54 Ca 0.52 0.64 -0.14 0.00 0.48 0.00 0.00 55.95 57.46 5hoh s SER 54 Cb -0.11 -1.02 0.02 0.00 0.10 0.00 0.00 66.02 65.02 5hoh s SER 54 CO 0.51 -2.12 1.12 -2.16 0.98 0.00 0.00 173.24 171.57 5hoh s PRO 55 N -5.66 2.51 0.15 4.02 0.04 -1.26 -4.86 135.00 129.94 5hoh s PRO 55 Ca 0.65 1.40 0.08 0.00 0.04 0.00 0.00 61.00 63.17 5hoh s PRO 55 Cb -0.09 -1.91 -0.04 0.00 0.04 0.00 0.00 34.50 32.50 5hoh s PRO 55 CO 0.50 -1.48 -0.08 0.71 0.04 0.00 0.00 177.00 176.69 5hoh s TYR 56 N -2.43 2.72 -0.01 0.56 2.02 -1.26 -3.56 117.35 115.40 5hoh s TYR 56 Ca 0.67 -0.18 0.03 0.00 -0.37 0.00 0.00 57.07 57.22 5hoh s TYR 56 Cb -0.21 -1.37 -0.00 0.00 -0.40 0.00 0.00 41.96 39.98 5hoh s TYR 56 CO 0.46 0.48 -0.08 0.71 -1.57 0.00 0.00 175.55 175.54 5hoh s TYR 57 N -1.50 0.79 -0.01 2.71 2.02 0.29 -0.96 117.35 120.70 5hoh s TYR 57 Ca 0.24 -0.16 0.01 0.00 -0.37 0.00 0.00 57.07 56.79 5hoh s TYR 57 Cb -0.10 -0.52 -0.04 0.00 -0.40 0.00 0.00 41.96 40.90 5hoh s TYR 57 CO 0.15 -0.03 0.02 -1.83 -1.57 0.00 0.00 175.55 172.29 5hoh s GLU 58 N -0.09 2.88 -0.10 -0.62 -1.05 -0.29 -1.53 118.70 117.91 5hoh s GLU 58 Ca 0.02 -0.56 -0.07 0.00 -0.15 0.00 0.00 54.97 54.21 5hoh s GLU 58 Cb -0.05 -2.73 0.03 0.00 -0.44 0.00 0.00 34.13 30.94 5hoh s GLU 58 CO -0.00 0.64 0.24 -0.46 0.95 0.00 0.00 175.26 176.62 5hoh s TRP 59 N -1.10 -0.29 0.44 4.83 -0.11 -0.63 -2.96 118.94 119.12 5hoh s TRP 59 Ca 0.20 0.70 -0.24 0.00 1.22 0.00 0.00 56.10 57.98 5hoh s TRP 59 Cb -0.12 0.07 -0.08 0.00 -1.50 0.00 0.00 33.47 31.85 5hoh s TRP 59 CO 0.11 -0.17 1.19 -2.14 -4.62 0.00 0.00 176.95 171.32 5hoh s PRO 60 N 0.63 3.83 -0.08 5.86 0.02 -1.26 -0.22 135.00 143.78 5hoh s PRO 60 Ca -0.04 1.86 0.04 0.00 0.02 0.00 0.00 61.00 62.89 5hoh s PRO 60 Cb -0.06 -2.52 -0.00 0.00 0.02 0.00 0.00 34.50 31.95 5hoh s PRO 60 CO -0.04 -0.52 -0.22 -1.50 -0.33 0.00 0.00 177.00 174.40 5hoh s ILE 61 N -1.46 1.83 -0.16 2.83 2.07 -0.96 -4.55 121.20 120.80 5hoh s ILE 61 Ca 0.61 -0.91 -0.07 0.00 -1.41 0.00 0.00 60.65 58.87 5hoh s ILE 61 Cb -0.31 -1.58 -0.04 0.00 0.13 0.00 0.00 42.46 40.66 5hoh s ILE 61 CO 0.38 0.51 0.08 -0.76 -1.91 0.00 0.00 174.94 173.25 5hoh s LEU 62 N 0.21 3.98 0.62 8.50 1.43 -1.26 -4.46 118.68 127.70 5hoh s LEU 62 Ca -0.12 0.19 0.35 0.00 -1.03 0.00 0.00 54.13 53.52 5hoh s LEU 62 Cb -0.16 -1.99 2.04 0.00 0.03 0.00 0.00 46.19 46.11 5hoh s LEU 62 CO 0.06 0.24 2.30 0.77 0.23 0.00 0.00 176.35 179.95 5hoh h SER 63 N 6.19 0.00 0.46 2.29 4.64 -1.96 -1.81 113.55 123.35 5hoh h SER 63 Ca -0.43 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.78 5hoh h SER 63 Cb 1.18 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.25 5hoh h SER 63 CO 0.67 0.00 -0.52 0.77 -0.87 0.00 0.00 176.83 176.89 5hoh h SER 64 N 0.00 0.07 0.00 4.97 4.64 -1.99 -3.47 113.55 117.77 5hoh h SER 64 Ca -0.00 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.29 5hoh h SER 64 Cb 0.00 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.07 5hoh h SER 64 CO 0.00 0.58 0.00 0.61 -0.87 0.00 0.00 176.83 177.15 5hoh n GLY 65 N -0.01 0.73 3.82 -0.77 0.00 -0.68 -5.09 105.19 103.19 5hoh n GLY 65 Ca -0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 5hoh n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 5hoh s ASP 66 N -1.84 6.82 0.07 1.61 1.01 -1.26 -5.01 116.67 118.07 5hoh s ASP 66 Ca 0.00 1.72 -0.24 0.00 0.71 0.00 0.00 52.55 54.74 5hoh s ASP 66 Cb 0.00 -2.54 -0.06 0.00 1.01 0.00 0.00 42.92 41.33 5hoh s ASP 66 CO 0.00 -0.44 0.72 -0.69 0.21 0.00 0.00 175.17 174.96 5hoh s VAL 67 N -2.19 4.67 0.29 -1.27 1.01 -1.26 -4.16 120.40 117.49 5hoh s VAL 67 Ca 0.63 1.54 -0.30 0.00 0.00 0.00 0.00 61.98 63.85 5hoh s VAL 67 Cb -0.10 -4.07 -0.12 0.00 0.00 0.00 0.00 36.38 32.09 5hoh s VAL 67 CO 0.16 0.43 1.57 0.00 0.00 0.00 0.00 175.10 177.26 5hoh n TYR 68 N 2.36 2.80 -2.14 5.22 9.36 -1.26 -4.93 117.16 128.58 5hoh n TYR 68 Ca -0.05 0.28 0.01 0.00 3.32 0.00 0.00 57.90 61.46 5hoh n TYR 68 Cb 0.50 -2.58 0.00 0.00 -0.63 0.00 0.00 39.34 36.63 5hoh n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 5hoh n SER 69 N 2.05 0.26 0.00 2.98 3.41 -1.26 -5.00 113.62 116.06 5hoh n SER 69 Ca 0.08 -1.97 0.00 0.00 -0.26 0.00 0.00 58.87 56.72 5hoh n SER 69 Cb 0.36 -0.22 0.00 0.00 -0.26 0.00 0.00 64.21 64.10 5hoh n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 5hoh n GLY 70 N 0.14 1.17 0.00 5.00 0.00 -1.26 -4.76 105.19 105.48 5hoh n GLY 70 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 5hoh n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 5hoh n GLY 71 N -0.28 1.03 3.68 -0.02 0.00 -1.26 -3.89 105.19 104.46 5hoh n GLY 71 Ca 0.00 -1.50 -0.42 0.00 0.00 0.00 0.00 46.02 44.10 5hoh n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 5hoh s SER 72 N -1.00 6.93 0.42 1.61 0.15 -1.26 -4.71 113.70 115.84 5hoh s SER 72 Ca 0.00 1.93 0.20 0.00 0.70 0.00 0.00 55.95 58.79 5hoh s SER 72 Cb 0.00 -2.55 0.93 0.00 -1.71 0.00 0.00 66.02 62.68 5hoh s SER 72 CO 0.00 -0.69 1.86 1.55 1.20 0.00 0.00 173.24 177.16 5hoh h PRO 73 N 7.87 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 139.95 5hoh h PRO 73 Ca -0.34 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.79 5hoh h PRO 73 Cb 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 5hoh h PRO 73 CO 0.91 0.29 0.00 0.41 -0.23 0.00 0.00 178.00 179.38 5hoh n GLY 74 N -0.19 -1.50 0.04 1.56 0.00 -1.26 -4.42 105.19 99.41 5hoh n GLY 74 Ca -0.01 -1.25 0.11 0.00 0.00 0.00 0.00 46.02 44.87 5hoh n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 5hoh n ALA 75 N 0.41 3.34 -2.88 4.61 0.00 -1.26 -4.98 120.51 119.74 5hoh n ALA 75 Ca 0.00 -0.40 -0.33 0.00 0.00 0.00 0.00 53.44 52.72 5hoh n ALA 75 Cb 0.00 -0.98 -0.05 0.00 0.00 0.00 0.00 19.45 18.42 5hoh n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 5hoh s ASP 76 N -4.00 6.23 0.01 0.00 1.01 -1.26 -1.21 116.67 117.44 5hoh s ASP 76 Ca 0.03 0.29 -0.01 0.00 0.71 0.00 0.00 52.55 53.57 5hoh s ASP 76 Cb 0.14 -1.92 -0.01 0.00 1.01 0.00 0.00 42.92 42.14 5hoh s ASP 76 CO 0.80 0.25 0.01 -0.13 0.21 0.00 0.00 175.17 176.31 5hoh s ARG 77 N -1.98 0.27 -0.10 8.23 1.81 0.09 -2.28 118.95 125.00 5hoh s ARG 77 Ca 0.27 -0.42 -0.02 0.00 -1.72 0.00 0.00 55.73 53.84 5hoh s ARG 77 Cb -0.13 0.10 -0.03 0.00 -0.45 0.00 0.00 34.95 34.44 5hoh s ARG 77 CO 0.19 -0.05 -0.01 0.14 -0.68 0.00 0.00 175.30 174.89 5hoh s VAL 78 N -1.10 4.19 -0.17 3.52 -7.23 0.69 -0.95 120.40 119.35 5hoh s VAL 78 Ca -0.12 -0.28 -0.02 0.00 -1.81 0.00 0.00 61.98 59.75 5hoh s VAL 78 Cb -0.07 -2.78 -0.01 0.00 0.56 0.00 0.00 36.38 34.08 5hoh s VAL 78 CO -0.00 0.58 -0.09 -0.69 -0.31 0.00 0.00 175.10 174.59 5hoh s VAL 79 N -0.60 3.22 0.23 1.32 1.01 0.12 -1.60 120.40 124.10 5hoh s VAL 79 Ca 0.10 -0.57 0.03 0.00 0.00 0.00 0.00 61.98 61.54 5hoh s VAL 79 Cb -0.12 -2.41 -0.05 0.00 0.00 0.00 0.00 36.38 33.80 5hoh s VAL 79 CO 0.02 0.48 0.00 0.72 0.00 0.00 0.00 175.10 176.32 5hoh s PHE 80 N 0.85 1.52 0.08 5.22 -0.12 -0.58 -0.30 117.98 124.67 5hoh s PHE 80 Ca -0.03 -0.94 0.01 0.00 -0.05 0.00 0.00 56.93 55.92 5hoh s PHE 80 Cb -0.15 -0.88 0.01 0.00 -0.63 0.00 0.00 43.02 41.37 5hoh s PHE 80 CO 0.01 -0.07 0.06 0.27 -0.05 0.00 0.00 175.22 175.43 5hoh n ASN 81 N -0.40 1.38 0.06 1.98 0.23 -0.72 -0.54 115.26 117.25 5hoh n ASN 81 Ca -0.05 -1.30 0.11 0.00 -0.53 0.00 0.00 54.58 52.81 5hoh n ASN 81 Cb 0.64 0.00 0.58 0.00 -2.08 0.00 0.00 39.78 38.92 5hoh n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 5hoh h GLU 82 N 0.00 0.19 -0.53 -3.83 4.57 -1.84 -1.34 114.58 111.80 5hoh h GLU 82 Ca -0.06 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.11 5hoh h GLU 82 Cb 0.20 -0.04 0.00 0.00 -0.16 0.00 0.00 28.75 28.74 5hoh h GLU 82 CO 0.09 0.13 0.00 0.09 -1.18 0.00 0.00 179.01 178.13 5hoh n ASN 83 N -4.47 2.81 -2.50 1.04 5.03 -1.26 -4.92 115.26 110.99 5hoh n ASN 83 Ca 0.04 -2.13 -0.19 0.00 0.87 0.00 0.00 54.58 53.17 5hoh n ASN 83 Cb 0.29 -0.38 0.02 0.00 -1.02 0.00 0.00 39.78 38.69 5hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 5hoh n ASN 84 N 0.74 -5.45 -4.83 6.41 5.15 -0.51 -5.00 115.26 111.78 5hoh n ASN 84 Ca 0.16 -0.20 -0.37 0.00 -0.60 0.00 0.00 54.58 53.57 5hoh n ASN 84 Cb 0.49 -4.34 -0.06 0.00 -0.53 0.00 0.00 39.78 35.35 5hoh n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 5hoh s GLN 85 N -5.40 3.85 -0.18 1.20 -0.21 -1.26 -4.87 119.66 112.79 5hoh s GLN 85 Ca 0.21 0.19 -0.29 0.00 0.02 0.00 0.00 55.36 55.48 5hoh s GLN 85 Cb -0.09 -3.26 -0.01 0.00 1.00 0.00 0.00 33.01 30.65 5hoh s GLN 85 CO 0.25 0.62 1.24 -1.17 -2.12 0.00 0.00 175.29 174.11 5hoh s LEU 86 N -0.73 4.15 -0.16 2.90 2.96 -1.26 -1.76 118.68 124.78 5hoh s LEU 86 Ca 0.20 1.62 -0.21 0.00 -0.22 0.00 0.00 54.13 55.52 5hoh s LEU 86 Cb -0.15 -3.54 -0.23 0.00 0.50 0.00 0.00 46.19 42.77 5hoh s LEU 86 CO 0.09 -0.77 0.46 0.00 -1.32 0.00 0.00 176.35 174.80 5hoh h ALA 87 N 8.17 0.18 0.00 5.97 0.00 -0.99 -3.46 119.26 129.13 5hoh h ALA 87 Ca -0.25 -1.01 0.00 0.00 0.00 0.00 0.00 54.91 53.65 5hoh h ALA 87 Cb 1.10 0.48 0.00 0.00 0.00 0.00 0.00 17.79 19.37 5hoh h ALA 87 CO 0.98 0.59 0.00 0.41 0.00 0.00 0.00 179.25 181.22 5hoh n GLY 88 N 1.58 -0.58 3.10 0.00 0.00 -1.08 -4.72 105.19 103.49 5hoh n GLY 88 Ca -0.25 -0.97 -0.31 0.00 0.00 0.00 0.00 46.02 44.49 5hoh n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 5hoh s VAL 89 N -2.00 1.85 0.28 1.61 1.01 -1.26 -0.71 120.40 121.18 5hoh s VAL 89 Ca 0.00 -0.83 0.07 0.00 0.00 0.00 0.00 61.98 61.22 5hoh s VAL 89 Cb 0.00 -1.68 -0.06 0.00 0.00 0.00 0.00 36.38 34.65 5hoh s VAL 89 CO 0.00 0.51 -0.08 0.27 0.00 0.00 0.00 175.10 175.80 5hoh s ILE 90 N 1.14 1.75 0.04 2.22 -4.36 -0.13 -1.52 121.20 120.35 5hoh s ILE 90 Ca -0.01 -2.16 -0.12 0.00 -0.26 0.00 0.00 60.65 58.11 5hoh s ILE 90 Cb -0.14 -2.42 0.01 0.00 1.25 0.00 0.00 42.46 41.17 5hoh s ILE 90 CO -0.07 -0.33 0.26 0.28 0.24 0.00 0.00 174.94 175.32 5hoh s THR 91 N -2.94 0.09 -0.30 8.37 -1.32 -0.21 -0.73 115.64 118.59 5hoh s THR 91 Ca 0.29 -0.76 0.21 0.00 -1.21 0.00 0.00 61.69 60.22 5hoh s THR 91 Cb 0.03 -0.91 0.14 0.00 -1.51 0.00 0.00 72.50 70.25 5hoh s THR 91 CO 0.12 -0.42 1.31 0.45 -2.21 0.00 0.00 174.62 173.87 5hoh h HIS 92 N 3.35 0.00 -2.52 9.09 3.86 -1.38 -0.44 115.15 127.12 5hoh h HIS 92 Ca -0.32 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.36 5hoh h HIS 92 Cb 1.20 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.68 5hoh h HIS 92 CO 0.48 0.11 1.13 0.00 0.86 0.00 0.00 177.93 180.51 5hoh s ALA 93 N -3.21 3.63 0.00 2.45 0.00 -1.26 -1.90 121.76 121.47 5hoh s ALA 93 Ca 0.03 1.19 0.00 0.00 0.00 0.00 0.00 51.96 53.18 5hoh s ALA 93 Cb 0.07 -3.78 0.00 0.00 0.00 0.00 0.00 23.12 19.41 5hoh s ALA 93 CO 0.74 -1.40 0.00 0.41 0.00 0.00 0.00 175.76 175.51 5hoh n GLY 94 N 4.28 0.84 3.83 0.00 0.00 -1.26 -4.64 105.19 108.25 5hoh n GLY 94 Ca 0.18 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.98 5hoh n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 5hoh s ALA 95 N -2.64 3.61 0.18 4.61 0.00 -0.80 -5.01 121.76 121.72 5hoh s ALA 95 Ca 0.00 -1.40 -0.06 0.00 0.00 0.00 0.00 51.96 50.50 5hoh s ALA 95 Cb 0.00 -1.33 -0.06 0.00 0.00 0.00 0.00 23.12 21.73 5hoh s ALA 95 CO 0.00 0.26 0.44 -1.54 0.00 0.00 0.00 175.76 174.92 5hoh s SER 96 N -3.83 6.51 0.67 0.00 1.04 -1.26 -4.89 113.70 111.94 5hoh s SER 96 Ca 0.33 0.67 0.00 0.00 0.48 0.00 0.00 55.95 57.43 5hoh s SER 96 Cb -0.08 -2.12 0.00 0.00 0.10 0.00 0.00 66.02 63.92 5hoh s SER 96 CO 0.25 -0.01 0.00 0.61 0.98 0.00 0.00 173.24 175.07 5hoh n GLY 97 N -0.14 2.41 1.38 7.32 0.00 -1.26 -1.87 105.19 113.03 5hoh n GLY 97 Ca -0.02 -0.30 0.03 0.00 0.00 0.00 0.00 46.02 45.73 5hoh n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 5hoh n ASN 98 N 0.20 3.90 -4.89 1.61 5.03 -1.26 -4.95 115.26 114.90 5hoh n ASN 98 Ca 0.00 -2.59 -0.29 0.00 0.87 0.00 0.00 54.58 52.57 5hoh n ASN 98 Cb 0.00 -0.62 0.05 0.00 -1.02 0.00 0.00 39.78 38.19 5hoh n ASN 98 CO 0.00 0.00 0.00 0.20 -1.83 0.00 0.00 177.26 175.63 5hoh s ASN 99 N -0.47 5.32 0.18 6.41 0.01 -0.78 -5.07 114.94 120.53 5hoh s ASN 99 Ca 0.34 0.98 0.10 0.00 -0.71 0.00 0.00 52.86 53.57 5hoh s ASN 99 Cb 0.26 -1.76 -0.04 0.00 0.41 0.00 0.00 41.25 40.11 5hoh s ASN 99 CO 0.10 -1.38 -0.22 -0.36 -1.51 0.00 0.00 177.10 173.73 5hoh s PHE 100 N -3.32 2.12 0.13 2.20 0.08 -1.26 -4.48 117.98 113.45 5hoh s PHE 100 Ca 0.58 -0.40 0.07 0.00 0.12 0.00 0.00 56.93 57.30 5hoh s PHE 100 Cb -0.11 -1.06 -0.04 0.00 -0.57 0.00 0.00 43.02 41.24 5hoh s PHE 100 CO 0.50 0.42 -0.15 0.14 -0.10 0.00 0.00 175.22 176.03 5hoh s VAL 101 N -1.74 1.45 0.33 -0.44 -7.23 -0.17 -4.94 120.40 107.66 5hoh s VAL 101 Ca 0.18 -1.76 -0.26 0.00 -1.81 0.00 0.00 61.98 58.33 5hoh s VAL 101 Cb -0.07 -1.61 -0.10 0.00 0.56 0.00 0.00 36.38 35.16 5hoh s VAL 101 CO 0.08 -0.39 0.97 -1.61 -0.31 0.00 0.00 175.10 173.84 5hoh s GLU 102 N -2.69 4.53 0.36 4.82 2.02 -1.26 -1.05 118.70 125.42 5hoh s GLU 102 Ca 0.10 1.37 -0.25 0.00 0.02 0.00 0.00 54.97 56.22 5hoh s GLU 102 Cb -0.05 -2.78 -0.10 0.00 0.10 0.00 0.00 34.13 31.30 5hoh s GLU 102 CO 0.04 0.22 0.96 0.00 0.02 0.00 0.00 175.26 176.49