#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 0.00 0.88 -3.68 0.00 3.32 -1.69 -3.43 116.42 111.82 5hoh h ASP 3 Ca 0.00 -0.06 -0.42 0.00 0.02 0.00 0.00 57.03 56.56 5hoh h ASP 3 Cb 0.00 -0.22 -0.32 0.00 0.22 0.00 0.00 39.33 39.01 5hoh h ASP 3 CO 0.00 0.68 -0.78 -0.31 -1.72 0.00 0.00 179.24 177.11 5hoh s TYR 4 N -5.97 0.91 -0.26 4.55 1.51 0.00 -4.91 117.35 113.18 5hoh s TYR 4 Ca -0.13 -0.25 0.01 0.00 -1.01 0.00 0.00 57.07 55.69 5hoh s TYR 4 Cb 0.15 -0.69 0.05 0.00 -0.11 0.00 0.00 41.96 41.36 5hoh s TYR 4 CO 0.79 -0.14 -0.08 0.99 -1.11 0.00 0.00 175.55 176.00 5hoh s THR 5 N 0.42 2.47 -0.51 -0.71 2.01 -0.03 -0.82 115.64 118.47 5hoh s THR 5 Ca -0.06 -1.44 -0.10 0.00 0.31 0.00 0.00 61.69 60.40 5hoh s THR 5 Cb -0.11 -2.39 0.13 0.00 0.01 0.00 0.00 72.50 70.15 5hoh s THR 5 CO 0.01 0.02 0.39 0.00 -0.69 0.00 0.00 174.62 174.36 5hoh n GLY 7 N 4.76 0.84 0.00 0.00 0.00 -1.26 -0.66 105.19 108.87 5hoh n GLY 7 Ca -0.06 0.46 0.06 0.00 0.00 0.00 0.00 46.02 46.48 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 9.14 1.15 -4.73 1.61 3.41 -1.26 -4.98 113.62 117.96 5hoh n SER 8 Ca 0.00 -0.48 -0.41 0.00 -0.26 0.00 0.00 58.87 57.72 5hoh n SER 8 Cb 0.00 1.25 -0.04 0.00 -0.26 0.00 0.00 64.21 65.16 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 -2.51 3.36 -0.23 7.33 0.00 0.17 -5.03 121.76 124.84 5hoh s ALA 9 Ca 0.01 0.81 -0.06 0.00 0.00 0.00 0.00 51.96 52.72 5hoh s ALA 9 Cb 0.09 -3.38 -0.02 0.00 0.00 0.00 0.00 23.12 19.81 5hoh s ALA 9 CO 0.54 -0.29 0.03 0.00 0.00 0.00 0.00 175.76 176.05 5hoh s TYR 11 N 1.47 2.28 0.42 0.00 2.02 0.00 -5.01 117.35 118.53 5hoh s TYR 11 Ca 0.05 -0.55 0.03 0.00 -0.37 0.00 0.00 57.07 56.24 5hoh s TYR 11 Cb -0.15 -1.49 0.00 0.00 -0.40 0.00 0.00 41.96 39.93 5hoh s TYR 11 CO 0.01 -0.12 0.60 -1.54 -1.57 0.00 0.00 175.55 172.94 5hoh s SER 12 N -0.38 5.80 0.54 2.29 1.04 -1.26 -0.82 113.70 120.92 5hoh s SER 12 Ca 0.03 0.02 0.21 0.00 0.48 0.00 0.00 55.95 56.69 5hoh s SER 12 Cb -0.11 -1.27 1.46 0.00 0.10 0.00 0.00 66.02 66.19 5hoh s SER 12 CO 0.01 -0.66 2.17 0.28 0.98 0.00 0.00 173.24 176.02 5hoh h SER 13 N 0.56 0.00 -0.24 7.02 0.02 -1.99 -1.53 113.55 117.39 5hoh h SER 13 Ca -0.45 0.00 -0.19 0.00 -0.84 0.00 0.00 61.79 60.31 5hoh h SER 13 Cb 1.26 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.80 5hoh h SER 13 CO 0.54 0.00 -0.58 0.28 -1.14 0.00 0.00 176.83 175.93 5hoh h SER 14 N 0.00 0.95 -0.21 3.07 0.02 -1.98 -0.04 113.55 115.36 5hoh h SER 14 Ca 0.02 -0.53 0.00 0.00 -0.84 0.00 0.00 61.79 60.44 5hoh h SER 14 Cb 0.08 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.34 5hoh h SER 14 CO -0.00 1.32 0.14 0.44 -1.14 0.00 0.00 176.83 177.59 5hoh h ASP 15 N 0.64 0.25 -0.51 3.07 3.32 -1.67 -0.51 116.42 121.00 5hoh h ASP 15 Ca 0.00 -0.02 -0.08 0.00 0.02 0.00 0.00 57.03 56.96 5hoh h ASP 15 Cb 1.19 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 40.66 5hoh h ASP 15 CO 0.13 0.19 0.02 0.58 -1.72 0.00 0.00 179.24 178.44 5hoh h VAL 16 N 0.28 1.26 -0.69 -1.35 2.07 -1.41 -1.68 116.25 114.73 5hoh h VAL 16 Ca 0.08 -1.06 -0.07 0.00 0.82 0.00 0.00 66.70 66.46 5hoh h VAL 16 Cb -0.02 0.94 -0.03 0.00 -1.52 0.00 0.00 31.29 30.67 5hoh h VAL 16 CO -0.02 0.37 0.14 -1.28 0.02 0.00 0.00 177.57 176.81 5hoh h SER 17 N 0.76 1.08 -0.34 0.57 0.87 -0.83 -0.26 113.55 115.40 5hoh h SER 17 Ca 0.15 -0.25 -0.10 0.00 -1.23 0.00 0.00 61.79 60.36 5hoh h SER 17 Cb 0.50 -0.28 -0.01 0.00 -0.44 0.00 0.00 62.40 62.17 5hoh h SER 17 CO 0.02 1.05 -0.17 0.74 -0.53 0.00 0.00 176.83 177.93 5hoh h THR 18 N 1.06 1.29 -0.45 2.23 2.02 -1.02 -1.15 112.91 116.89 5hoh h THR 18 Ca 0.21 -1.30 -0.03 0.00 0.77 0.00 0.00 66.41 66.07 5hoh h THR 18 Cb 0.41 1.39 -0.02 0.00 -1.74 0.00 0.00 68.15 68.19 5hoh h THR 18 CO 0.01 0.42 0.15 0.00 0.37 0.00 0.00 175.52 176.47 5hoh h ALA 19 N 0.78 0.59 -0.55 6.16 0.00 -1.13 -2.40 119.26 122.71 5hoh h ALA 19 Ca 0.08 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.79 5hoh h ALA 19 Cb 0.72 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 5hoh h ALA 19 CO 0.05 0.23 0.25 0.37 0.00 0.00 0.00 179.25 180.15 5hoh h GLN 20 N 0.59 0.80 -0.61 0.00 4.15 -0.96 -1.64 115.11 117.44 5hoh h GLN 20 Ca 0.15 -0.13 0.02 0.00 0.77 0.00 0.00 58.65 59.46 5hoh h GLN 20 Cb 0.25 -0.14 -0.04 0.00 0.21 0.00 0.00 27.48 27.76 5hoh h GLN 20 CO -0.01 0.67 0.38 0.00 -1.93 0.00 0.00 178.83 177.95 5hoh h ALA 21 N 1.09 0.78 -0.44 3.38 0.00 -1.07 0.11 119.26 123.11 5hoh h ALA 21 Ca 0.19 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 5hoh h ALA 21 Cb 0.15 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 5hoh h ALA 21 CO -0.02 0.14 0.05 0.00 0.00 0.00 0.00 179.25 179.42 5hoh h ALA 22 N 1.25 0.59 -0.43 0.00 0.00 -1.22 -1.59 119.26 117.86 5hoh h ALA 22 Ca 0.24 -0.24 -0.14 0.00 0.00 0.00 0.00 54.91 54.77 5hoh h ALA 22 Cb -0.01 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 5hoh h ALA 22 CO -0.09 0.33 -0.29 0.78 0.00 0.00 0.00 179.25 179.98 5hoh h GLY 23 N 0.60 1.04 1.06 0.00 0.00 -1.01 -2.81 103.07 101.95 5hoh h GLY 23 Ca 0.13 -0.99 -0.09 0.00 0.00 0.00 0.00 47.33 46.38 5hoh h GLY 23 CO 0.01 0.90 0.01 -1.82 0.00 0.00 0.00 176.54 175.65 5hoh h TYR 24 N 0.79 1.10 -0.53 5.60 3.20 -0.74 -2.47 116.97 123.92 5hoh h TYR 24 Ca 0.09 -0.19 0.06 0.00 3.14 0.00 0.00 58.73 61.83 5hoh h TYR 24 Cb 0.88 -0.29 -0.05 0.00 1.54 0.00 0.00 36.73 38.81 5hoh h TYR 24 CO 0.06 0.98 0.23 -0.22 -1.64 0.00 0.00 178.16 177.57 5hoh h LYS 25 N 0.90 0.43 -0.71 1.82 1.63 -1.23 -0.03 116.57 119.39 5hoh h LYS 25 Ca 0.17 -0.03 -0.06 0.00 -0.85 0.00 0.00 60.65 59.88 5hoh h LYS 25 Cb 0.53 -0.10 -0.03 0.00 -0.60 0.00 0.00 32.23 32.03 5hoh h LYS 25 CO 0.03 0.29 0.21 -0.07 -3.45 0.00 0.00 179.45 176.45 5hoh h LEU 26 N 0.45 1.06 -0.74 5.20 3.38 -1.34 -1.95 115.31 121.36 5hoh h LEU 26 Ca 0.25 -0.22 -0.04 0.00 0.09 0.00 0.00 57.88 57.96 5hoh h LEU 26 Cb 0.22 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 5hoh h LEU 26 CO -0.21 1.00 0.30 -0.74 0.09 0.00 0.00 178.44 178.88 5hoh h HIS 27 N 1.06 1.12 -0.95 1.13 2.76 -0.89 0.17 115.15 119.56 5hoh h HIS 27 Ca 0.23 -0.08 0.01 0.00 -2.20 0.00 0.00 60.37 58.33 5hoh h HIS 27 Cb 0.33 -0.34 -0.05 0.00 1.55 0.00 0.00 27.41 28.91 5hoh h HIS 27 CO 0.03 0.86 0.63 1.49 -1.30 0.00 0.00 177.93 179.63 5hoh h GLU 28 N 1.07 1.25 -0.00 5.26 4.81 -0.72 -2.19 114.58 124.05 5hoh h GLU 28 Ca 0.25 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.40 5hoh h GLU 28 Cb 0.20 -0.28 0.00 0.00 0.63 0.00 0.00 28.75 29.30 5hoh h GLU 28 CO -0.02 0.83 -0.22 -0.25 -0.73 0.00 0.00 179.01 178.62 5hoh n ASP 29 N -4.42 0.47 -0.06 1.04 8.00 -0.76 -4.94 116.55 115.88 5hoh n ASP 29 Ca 0.11 -0.33 -0.01 0.00 0.71 0.00 0.00 54.79 55.27 5hoh n ASP 29 Cb 0.01 -0.04 -0.00 0.00 -0.02 0.00 0.00 41.12 41.07 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 1.39 0.48 3.90 0.44 0.00 -0.11 -5.03 105.19 106.25 5hoh n GLY 30 Ca 0.10 -0.28 -0.30 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.82 3.62 0.06 1.61 2.02 -0.27 -4.99 118.70 119.93 5hoh s GLU 31 Ca 0.00 -0.08 0.01 0.00 0.02 0.00 0.00 54.97 54.92 5hoh s GLU 31 Cb 0.00 -2.79 -0.03 0.00 0.10 0.00 0.00 34.13 31.41 5hoh s GLU 31 CO 0.00 0.40 -0.06 0.95 0.02 0.00 0.00 175.26 176.57 5hoh s THR 32 N -1.78 0.51 0.11 3.63 -4.23 -1.26 -4.28 115.64 108.34 5hoh s THR 32 Ca 0.42 -1.45 0.03 0.00 -1.18 0.00 0.00 61.69 59.51 5hoh s THR 32 Cb -0.12 -1.05 -0.04 0.00 1.34 0.00 0.00 72.50 72.63 5hoh s THR 32 CO 0.26 -0.64 -0.08 0.68 -0.54 0.00 0.00 174.62 174.30 5hoh s VAL 33 N -2.47 0.87 0.00 2.29 -7.23 -0.09 -4.89 120.40 108.88 5hoh s VAL 33 Ca -0.01 -1.92 0.00 0.00 -1.81 0.00 0.00 61.98 58.24 5hoh s VAL 33 Cb -0.03 -1.67 0.00 0.00 0.56 0.00 0.00 36.38 35.24 5hoh s VAL 33 CO -0.03 -0.79 0.00 0.61 -0.31 0.00 0.00 175.10 174.58 5hoh n GLY 34 N 0.01 -1.14 0.22 2.32 0.00 -1.25 -1.22 105.19 104.13 5hoh n GLY 34 Ca -0.12 -1.61 0.09 0.00 0.00 0.00 0.00 46.02 44.38 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 0.00 -0.29 1.61 4.64 -1.87 -2.67 113.55 114.98 5hoh h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 5hoh h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 5hoh h SER 35 CO 0.00 0.24 0.00 0.59 -0.87 0.00 0.00 176.83 176.79 5hoh n ASN 36 N -3.46 2.53 -3.29 4.97 4.13 -1.26 -5.00 115.26 113.88 5hoh n ASN 36 Ca -0.00 -1.86 -0.10 0.00 1.68 0.00 0.00 54.58 54.30 5hoh n ASN 36 Cb 0.41 -0.18 0.00 0.00 -1.54 0.00 0.00 39.78 38.47 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 0.89 -6.81 -4.88 6.41 7.64 -1.01 -4.89 113.62 110.97 5hoh n SER 37 Ca 0.17 -0.31 -0.35 0.00 1.01 0.00 0.00 58.87 59.40 5hoh n SER 37 Cb 0.46 -4.05 -0.05 0.00 -1.01 0.00 0.00 64.21 59.56 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 -2.91 3.59 0.39 1.43 2.02 -0.36 -3.74 117.35 117.78 5hoh s TYR 38 Ca 0.03 0.63 -0.17 0.00 -0.37 0.00 0.00 57.07 57.19 5hoh s TYR 38 Cb -0.01 -2.03 -0.09 0.00 -0.40 0.00 0.00 41.96 39.43 5hoh s TYR 38 CO 0.80 0.61 0.85 -1.25 -1.57 0.00 0.00 175.55 174.99 5hoh s PRO 39 N -1.70 4.06 0.17 -1.71 0.04 -1.26 -0.91 135.00 133.69 5hoh s PRO 39 Ca 0.27 0.85 -0.00 0.00 0.04 0.00 0.00 61.00 62.16 5hoh s PRO 39 Cb -0.13 -2.30 -0.04 0.00 0.04 0.00 0.00 34.50 32.06 5hoh s PRO 39 CO 0.16 0.02 0.06 -3.38 0.04 0.00 0.00 177.00 173.90 5hoh s HIS 40 N -2.16 1.07 0.24 0.56 -3.43 -1.14 -4.93 115.29 105.51 5hoh s HIS 40 Ca 0.57 -1.20 -0.31 0.00 -0.80 0.00 0.00 55.06 53.32 5hoh s HIS 40 Cb -0.10 -0.59 -0.12 0.00 -1.43 0.00 0.00 32.58 30.34 5hoh s HIS 40 CO 0.18 -0.44 1.68 1.63 -2.00 0.00 0.00 174.74 175.79 5hoh n LYS 41 N -0.20 2.75 -3.67 -0.38 5.02 -1.26 -0.82 118.16 119.60 5hoh n LYS 41 Ca -0.04 0.99 -0.39 0.00 -2.02 0.00 0.00 58.31 56.85 5hoh n LYS 41 Cb 0.64 -2.81 -0.12 0.00 -0.02 0.00 0.00 35.03 32.72 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 0.75 3.22 -1.59 2.13 5.04 0.36 -4.75 117.35 122.52 5hoh s TYR 42 Ca 0.71 -1.04 0.29 0.00 -2.44 0.00 0.00 57.07 54.59 5hoh s TYR 42 Cb -0.50 -2.36 1.55 0.00 0.35 0.00 0.00 41.96 41.00 5hoh s TYR 42 CO 0.38 -0.64 2.03 0.09 -1.34 0.00 0.00 175.55 176.08 5hoh n ASN 43 N 4.92 0.00 -3.00 4.32 3.02 -1.26 -4.12 115.26 119.14 5hoh n ASN 43 Ca -0.13 -0.35 -0.16 0.00 -0.03 0.00 0.00 54.58 53.91 5hoh n ASN 43 Cb 0.46 -0.21 0.07 0.00 -0.61 0.00 0.00 39.78 39.50 5hoh n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 5hoh n ASN 44 N -1.21 -3.37 0.27 6.41 5.15 -1.26 -4.91 115.26 116.34 5hoh n ASN 44 Ca 0.16 -0.48 0.14 0.00 -0.60 0.00 0.00 54.58 53.79 5hoh n ASN 44 Cb 0.19 -4.25 0.78 0.00 -0.53 0.00 0.00 39.78 35.97 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 -1.80 0.00 0.00 1.20 0.05 -2.00 -1.05 116.97 113.36 5hoh h TYR 45 Ca -0.48 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.30 5hoh h TYR 45 Cb 1.29 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.03 5hoh h TYR 45 CO 0.38 0.09 0.00 0.93 -1.05 0.00 0.00 178.16 178.51 5hoh h GLU 46 N 0.00 0.00 -3.52 4.88 3.07 -1.94 -3.47 114.58 113.60 5hoh h GLU 46 Ca -0.00 0.00 -0.20 0.00 -0.50 0.00 0.00 59.36 58.66 5hoh h GLU 46 Cb 0.26 0.00 0.07 0.00 -0.84 0.00 0.00 28.75 28.24 5hoh h GLU 46 CO 0.01 0.00 -0.35 0.41 -1.40 0.00 0.00 179.01 177.68 5hoh n GLY 47 N 0.65 0.17 3.77 -3.84 0.00 -0.40 -4.99 105.19 100.56 5hoh n GLY 47 Ca 0.03 -0.20 -0.40 0.00 0.00 0.00 0.00 46.02 45.45 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 -3.17 3.27 -1.27 1.61 0.08 -1.26 -4.93 117.98 112.32 5hoh s PHE 48 Ca 0.27 1.56 -0.09 0.00 0.12 0.00 0.00 56.93 58.79 5hoh s PHE 48 Cb -0.12 -3.47 0.18 0.00 -0.57 0.00 0.00 43.02 39.04 5hoh s PHE 48 CO 0.37 -1.22 1.86 -0.25 -0.10 0.00 0.00 175.22 175.89 5hoh n ASP 49 N 0.84 5.29 -4.75 1.36 9.92 -1.26 -5.00 116.55 122.95 5hoh n ASP 49 Ca 0.00 -3.14 -0.38 0.00 -0.53 0.00 0.00 54.79 50.74 5hoh n ASP 49 Cb 0.44 -1.46 0.04 0.00 -0.64 0.00 0.00 41.12 39.50 5hoh n ASP 49 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 5hoh s PHE 50 N 0.06 2.31 -0.48 1.24 0.08 -1.26 -4.94 117.98 114.98 5hoh s PHE 50 Ca 0.39 1.41 0.24 0.00 0.12 0.00 0.00 56.93 59.09 5hoh s PHE 50 Cb 0.10 -3.73 0.32 0.00 -0.57 0.00 0.00 43.02 39.14 5hoh s PHE 50 CO 0.01 -2.75 1.40 0.77 -0.10 0.00 0.00 175.22 174.55 5hoh h SER 51 N 1.35 0.00 -2.40 1.36 0.02 -1.94 -3.46 113.55 108.48 5hoh h SER 51 Ca -0.51 -0.06 -0.54 0.00 -0.84 0.00 0.00 61.79 59.85 5hoh h SER 51 Cb 1.30 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.78 5hoh h SER 51 CO 0.57 0.03 -0.56 0.68 -1.14 0.00 0.00 176.83 176.41 5hoh s VAL 52 N -3.22 4.33 0.53 2.27 -7.23 -1.26 -5.12 120.40 110.69 5hoh s VAL 52 Ca 0.05 -1.35 -0.17 0.00 -1.81 0.00 0.00 61.98 58.71 5hoh s VAL 52 Cb 0.10 -3.28 -0.07 0.00 0.56 0.00 0.00 36.38 33.68 5hoh s VAL 52 CO 0.71 -0.26 1.00 -0.94 -0.31 0.00 0.00 175.10 175.29 5hoh s SER 53 N -3.53 6.50 0.90 4.85 1.04 -1.26 -5.06 113.70 117.14 5hoh s SER 53 Ca 0.32 1.61 -0.14 0.00 0.48 0.00 0.00 55.95 58.22 5hoh s SER 53 Cb -0.09 -2.51 0.14 0.00 0.10 0.00 0.00 66.02 63.66 5hoh s SER 53 CO 0.24 -0.67 1.20 -0.94 0.98 0.00 0.00 173.24 174.05 5hoh s SER 54 N -3.01 3.66 0.50 7.02 1.04 -1.26 -4.73 113.70 116.93 5hoh s SER 54 Ca 0.60 0.67 -0.21 0.00 0.48 0.00 0.00 55.95 57.49 5hoh s SER 54 Cb -0.11 -1.05 -0.07 0.00 0.10 0.00 0.00 66.02 64.90 5hoh s SER 54 CO 0.32 -2.43 1.12 -2.16 0.98 0.00 0.00 173.24 171.08 5hoh s PRO 55 N -5.58 3.57 0.14 4.02 0.04 -1.26 -4.87 135.00 131.06 5hoh s PRO 55 Ca 0.66 1.63 0.05 0.00 0.04 0.00 0.00 61.00 63.38 5hoh s PRO 55 Cb -0.10 -2.16 -0.04 0.00 0.04 0.00 0.00 34.50 32.24 5hoh s PRO 55 CO 0.52 -0.67 0.09 0.71 0.04 0.00 0.00 177.00 177.68 5hoh s TYR 56 N -1.72 3.09 0.01 0.56 2.02 -1.26 -3.37 117.35 116.68 5hoh s TYR 56 Ca 0.69 -0.02 0.03 0.00 -0.37 0.00 0.00 57.07 57.40 5hoh s TYR 56 Cb -0.24 -1.52 -0.01 0.00 -0.40 0.00 0.00 41.96 39.79 5hoh s TYR 56 CO 0.28 0.51 -0.08 0.71 -1.57 0.00 0.00 175.55 175.40 5hoh s TYR 57 N -1.62 0.75 0.01 2.71 1.51 0.41 -0.49 117.35 120.63 5hoh s TYR 57 Ca 0.29 -0.21 0.02 0.00 -1.01 0.00 0.00 57.07 56.17 5hoh s TYR 57 Cb -0.11 -0.47 -0.04 0.00 -0.11 0.00 0.00 41.96 41.24 5hoh s TYR 57 CO 0.22 -0.02 -0.03 -1.83 -1.11 0.00 0.00 175.55 172.78 5hoh s GLU 58 N -0.51 2.67 -0.11 -0.62 -1.05 0.00 -1.64 118.70 117.44 5hoh s GLU 58 Ca 0.01 -0.67 -0.08 0.00 -0.15 0.00 0.00 54.97 54.08 5hoh s GLU 58 Cb -0.05 -2.59 0.04 0.00 -0.44 0.00 0.00 34.13 31.09 5hoh s GLU 58 CO 0.00 0.61 0.28 -0.46 0.95 0.00 0.00 175.26 176.64 5hoh s TRP 59 N -1.06 -0.35 0.37 4.83 -0.11 -0.55 -2.87 118.94 119.20 5hoh s TRP 59 Ca 0.19 0.82 -0.27 0.00 1.22 0.00 0.00 56.10 58.05 5hoh s TRP 59 Cb -0.11 0.10 -0.10 0.00 -1.50 0.00 0.00 33.47 31.86 5hoh s TRP 59 CO 0.09 -0.20 1.31 -2.14 -4.62 0.00 0.00 176.95 171.40 5hoh s PRO 60 N 0.70 4.17 -0.13 5.86 0.02 -1.26 -0.00 135.00 144.35 5hoh s PRO 60 Ca -0.05 2.21 0.02 0.00 0.02 0.00 0.00 61.00 63.21 5hoh s PRO 60 Cb -0.06 -2.92 0.01 0.00 0.02 0.00 0.00 34.50 31.55 5hoh s PRO 60 CO -0.04 -0.34 -0.20 -1.50 -0.33 0.00 0.00 177.00 174.58 5hoh s ILE 61 N -1.20 1.87 -0.08 2.83 2.07 -0.99 -4.52 121.20 121.18 5hoh s ILE 61 Ca 0.53 -0.87 -0.13 0.00 -1.41 0.00 0.00 60.65 58.77 5hoh s ILE 61 Cb -0.39 -1.66 -0.05 0.00 0.13 0.00 0.00 42.46 40.49 5hoh s ILE 61 CO 0.52 0.51 0.31 -0.76 -1.91 0.00 0.00 174.94 173.61 5hoh s LEU 62 N 0.84 4.37 0.35 8.50 1.43 -1.26 -4.45 118.68 128.47 5hoh s LEU 62 Ca -0.08 0.69 0.27 0.00 -1.03 0.00 0.00 54.13 53.98 5hoh s LEU 62 Cb -0.15 -2.40 1.18 0.00 0.03 0.00 0.00 46.19 44.85 5hoh s LEU 62 CO -0.01 0.26 1.80 0.77 0.23 0.00 0.00 176.35 179.40 5hoh h SER 63 N 5.48 0.00 1.20 2.29 4.64 -1.96 -2.22 113.55 122.98 5hoh h SER 63 Ca -0.49 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 5hoh h SER 63 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 5hoh h SER 63 CO 0.66 0.00 0.00 -1.54 -0.87 0.00 0.00 176.83 175.08 5hoh n SER 64 N -2.46 0.63 0.00 4.97 3.41 -1.26 -4.91 113.62 114.00 5hoh n SER 64 Ca 0.01 0.58 0.00 0.00 -0.26 0.00 0.00 58.87 59.20 5hoh n SER 64 Cb 0.20 -0.74 0.00 0.00 -0.26 0.00 0.00 64.21 63.41 5hoh n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 5hoh n GLY 65 N 0.99 0.99 3.87 5.00 0.00 -0.84 -5.06 105.19 110.14 5hoh n GLY 65 Ca 0.05 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.25 6.38 0.05 1.61 1.01 -1.26 -5.01 116.67 117.20 5hoh s ASP 66 Ca 0.00 1.39 -0.25 0.00 0.71 0.00 0.00 52.55 54.40 5hoh s ASP 66 Cb 0.00 -2.44 -0.06 0.00 1.01 0.00 0.00 42.92 41.43 5hoh s ASP 66 CO 0.00 -0.71 0.76 -0.69 0.21 0.00 0.00 175.17 174.74 5hoh s VAL 67 N -2.89 4.71 0.22 -1.27 1.01 -1.26 -4.19 120.40 116.73 5hoh s VAL 67 Ca 0.55 1.62 -0.32 0.00 0.00 0.00 0.00 61.98 63.83 5hoh s VAL 67 Cb -0.11 -4.11 -0.13 0.00 0.00 0.00 0.00 36.38 32.04 5hoh s VAL 67 CO 0.44 0.38 1.63 0.00 0.00 0.00 0.00 175.10 177.55 5hoh n TYR 68 N 2.70 2.59 -1.39 5.22 9.36 -1.26 -4.90 117.16 129.48 5hoh n TYR 68 Ca -0.03 0.18 0.03 0.00 3.32 0.00 0.00 57.90 61.40 5hoh n TYR 68 Cb 0.50 -2.60 0.04 0.00 -0.63 0.00 0.00 39.34 36.64 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 3.27 0.82 0.00 2.98 3.41 -1.26 -5.01 113.62 117.82 5hoh n SER 69 Ca 0.14 -2.12 0.00 0.00 -0.26 0.00 0.00 58.87 56.63 5hoh n SER 69 Cb 0.33 -0.21 0.00 0.00 -0.26 0.00 0.00 64.21 64.08 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 -0.43 1.65 0.00 5.00 0.00 -1.26 -4.74 105.19 105.41 5hoh n GLY 70 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 0.00 0.88 3.70 -0.02 0.00 -1.26 -3.82 105.19 104.67 5hoh n GLY 71 Ca 0.00 -1.42 -0.42 0.00 0.00 0.00 0.00 46.02 44.18 5hoh n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 5hoh s SER 72 N -1.00 6.73 0.46 1.61 0.01 -1.26 -4.78 113.70 115.47 5hoh s SER 72 Ca 0.00 2.36 0.26 0.00 1.31 0.00 0.00 55.95 59.87 5hoh s SER 72 Cb 0.00 -2.57 0.73 0.00 0.21 0.00 0.00 66.02 64.38 5hoh s SER 72 CO 0.00 -0.76 1.74 1.55 0.41 0.00 0.00 173.24 176.18 5hoh h PRO 73 N 7.51 0.00 0.00 12.44 0.13 -1.99 -3.50 132.00 146.60 5hoh h PRO 73 Ca -0.41 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 5hoh h PRO 73 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 5hoh h PRO 73 CO 0.90 0.10 0.00 0.41 -0.23 0.00 0.00 178.00 179.18 5hoh n GLY 74 N 0.62 -1.76 0.03 1.56 0.00 -1.26 -4.49 105.19 99.90 5hoh n GLY 74 Ca 0.02 -1.34 0.11 0.00 0.00 0.00 0.00 46.02 44.81 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 0.50 3.09 -2.81 4.61 0.00 -1.26 -4.98 120.51 119.65 5hoh n ALA 75 Ca 0.00 -0.45 -0.32 0.00 0.00 0.00 0.00 53.44 52.67 5hoh n ALA 75 Cb 0.00 -0.87 -0.05 0.00 0.00 0.00 0.00 19.45 18.53 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 -4.39 6.43 0.01 0.00 1.01 -1.26 -1.16 116.67 117.32 5hoh s ASP 76 Ca -0.02 0.44 -0.02 0.00 0.71 0.00 0.00 52.55 53.65 5hoh s ASP 76 Cb 0.13 -2.03 -0.01 0.00 1.01 0.00 0.00 42.92 42.02 5hoh s ASP 76 CO 0.86 0.16 0.02 -0.13 0.21 0.00 0.00 175.17 176.29 5hoh s ARG 77 N -2.35 0.35 -0.09 8.23 1.81 0.20 -2.35 118.95 124.75 5hoh s ARG 77 Ca 0.35 -0.53 -0.02 0.00 -1.72 0.00 0.00 55.73 53.80 5hoh s ARG 77 Cb -0.13 0.13 -0.03 0.00 -0.45 0.00 0.00 34.95 34.47 5hoh s ARG 77 CO 0.24 -0.07 -0.00 0.14 -0.68 0.00 0.00 175.30 174.93 5hoh s VAL 78 N -1.40 4.27 -0.16 3.52 -7.23 0.99 -1.03 120.40 119.37 5hoh s VAL 78 Ca -0.15 -0.26 -0.01 0.00 -1.81 0.00 0.00 61.98 59.75 5hoh s VAL 78 Cb -0.09 -2.80 -0.01 0.00 0.56 0.00 0.00 36.38 34.04 5hoh s VAL 78 CO -0.00 0.59 -0.12 -0.69 -0.31 0.00 0.00 175.10 174.57 5hoh s VAL 79 N -0.75 2.96 0.21 1.32 1.01 0.17 -1.48 120.40 123.84 5hoh s VAL 79 Ca 0.12 -0.67 0.03 0.00 0.00 0.00 0.00 61.98 61.45 5hoh s VAL 79 Cb -0.12 -2.27 -0.05 0.00 0.00 0.00 0.00 36.38 33.95 5hoh s VAL 79 CO 0.02 0.50 0.01 0.72 0.00 0.00 0.00 175.10 176.35 5hoh s PHE 80 N 0.76 1.41 0.27 5.22 -0.12 -0.65 -0.26 117.98 124.61 5hoh s PHE 80 Ca -0.05 -0.99 0.02 0.00 -0.05 0.00 0.00 56.93 55.86 5hoh s PHE 80 Cb -0.15 -0.81 0.02 0.00 -0.63 0.00 0.00 43.02 41.45 5hoh s PHE 80 CO 0.01 -0.14 0.17 0.27 -0.05 0.00 0.00 175.22 175.48 5hoh n ASN 81 N -0.35 2.02 0.26 1.98 0.23 -0.79 -0.44 115.26 118.17 5hoh n ASN 81 Ca -0.05 -1.97 0.18 0.00 -0.53 0.00 0.00 54.58 52.21 5hoh n ASN 81 Cb 0.64 0.02 0.84 0.00 -2.08 0.00 0.00 39.78 39.19 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 0.00 -0.26 -3.83 4.81 -1.85 -1.78 114.58 111.67 5hoh h GLU 82 Ca -0.18 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.05 5hoh h GLU 82 Cb 0.63 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.01 5hoh h GLU 82 CO 0.28 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.65 5hoh n ASN 83 N -2.83 2.04 -2.48 1.04 5.03 -1.26 -4.92 115.26 111.88 5hoh n ASN 83 Ca -0.01 -1.83 -0.17 0.00 0.87 0.00 0.00 54.58 53.45 5hoh n ASN 83 Cb 0.17 -0.17 0.04 0.00 -1.02 0.00 0.00 39.78 38.80 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 0.58 -5.02 -4.70 6.41 5.15 -0.67 -5.02 115.26 112.00 5hoh n ASN 84 Ca 0.16 -0.30 -0.35 0.00 -0.60 0.00 0.00 54.58 53.49 5hoh n ASN 84 Cb 0.37 -3.74 -0.09 0.00 -0.53 0.00 0.00 39.78 35.78 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 -5.65 3.00 -0.05 1.20 -0.21 -1.26 -4.92 119.66 111.76 5hoh s GLN 85 Ca 0.32 -0.41 -0.30 0.00 0.02 0.00 0.00 55.36 54.99 5hoh s GLN 85 Cb -0.14 -2.81 -0.03 0.00 1.00 0.00 0.00 33.01 31.03 5hoh s GLN 85 CO 0.39 0.70 1.14 -1.17 -2.12 0.00 0.00 175.29 174.24 5hoh s LEU 86 N -0.99 4.29 -0.14 2.90 2.96 -1.26 -1.89 118.68 124.54 5hoh s LEU 86 Ca 0.14 1.77 0.03 0.00 -0.22 0.00 0.00 54.13 55.84 5hoh s LEU 86 Cb -0.11 -3.56 -0.23 0.00 0.50 0.00 0.00 46.19 42.78 5hoh s LEU 86 CO 0.04 -0.52 0.26 0.00 -1.32 0.00 0.00 176.35 174.81 5hoh n ALA 87 N 4.94 1.22 0.00 5.97 0.00 0.64 -4.85 120.51 128.43 5hoh n ALA 87 Ca 0.10 -0.84 0.00 0.00 0.00 0.00 0.00 53.44 52.70 5hoh n ALA 87 Cb 0.47 -0.53 0.00 0.00 0.00 0.00 0.00 19.45 19.39 5hoh n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 5hoh n GLY 88 N 1.93 0.59 3.19 0.00 0.00 -1.09 -4.68 105.19 105.13 5hoh n GLY 88 Ca -0.32 -1.03 -0.32 0.00 0.00 0.00 0.00 46.02 44.35 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 2.09 0.27 1.61 1.01 -1.26 -0.65 120.40 121.47 5hoh s VAL 89 Ca 0.00 -0.99 0.04 0.00 0.00 0.00 0.00 61.98 61.03 5hoh s VAL 89 Cb 0.00 -1.82 -0.06 0.00 0.00 0.00 0.00 36.38 34.50 5hoh s VAL 89 CO 0.00 0.55 0.02 0.27 0.00 0.00 0.00 175.10 175.95 5hoh s ILE 90 N 0.63 1.11 0.02 2.22 -4.36 -0.20 -1.51 121.20 119.12 5hoh s ILE 90 Ca -0.11 -2.03 -0.18 0.00 -0.26 0.00 0.00 60.65 58.07 5hoh s ILE 90 Cb -0.16 -2.56 0.03 0.00 1.25 0.00 0.00 42.46 41.02 5hoh s ILE 90 CO 0.02 -0.17 0.40 0.28 0.24 0.00 0.00 174.94 175.72 5hoh s THR 91 N -3.36 0.05 -0.60 8.37 -1.32 -0.22 -0.63 115.64 117.94 5hoh s THR 91 Ca 0.33 -0.44 0.25 0.00 -1.21 0.00 0.00 61.69 60.61 5hoh s THR 91 Cb 0.07 -0.88 0.20 0.00 -1.51 0.00 0.00 72.50 70.37 5hoh s THR 91 CO 0.12 -0.24 1.54 0.45 -2.21 0.00 0.00 174.62 174.28 5hoh h HIS 92 N 3.21 0.00 -2.41 9.09 3.86 -1.35 -0.12 115.15 127.43 5hoh h HIS 92 Ca -0.31 0.00 -0.55 0.00 -1.16 0.00 0.00 60.37 58.36 5hoh h HIS 92 Cb 1.19 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.67 5hoh h HIS 92 CO 0.43 0.00 1.23 0.00 0.86 0.00 0.00 177.93 180.45 5hoh s ALA 93 N -3.17 3.42 0.00 2.45 0.00 -1.26 -1.90 121.76 121.29 5hoh s ALA 93 Ca 0.08 1.05 0.00 0.00 0.00 0.00 0.00 51.96 53.08 5hoh s ALA 93 Cb 0.11 -3.86 0.00 0.00 0.00 0.00 0.00 23.12 19.37 5hoh s ALA 93 CO 0.67 -1.78 0.00 0.41 0.00 0.00 0.00 175.76 175.06 5hoh n GLY 94 N 4.66 0.70 3.45 0.00 0.00 -1.26 -4.69 105.19 108.04 5hoh n GLY 94 Ca 0.21 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.94 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 -2.53 2.56 0.62 4.61 0.00 -0.80 -5.03 121.76 121.20 5hoh s ALA 95 Ca 0.00 -1.43 -0.03 0.00 0.00 0.00 0.00 51.96 50.51 5hoh s ALA 95 Cb 0.00 -0.52 0.04 0.00 0.00 0.00 0.00 23.12 22.64 5hoh s ALA 95 CO 0.00 0.56 0.89 -1.54 0.00 0.00 0.00 175.76 175.66 5hoh s SER 96 N -2.18 5.11 0.82 0.00 1.04 -1.26 -4.84 113.70 112.39 5hoh s SER 96 Ca 0.17 0.25 0.00 0.00 0.48 0.00 0.00 55.95 56.85 5hoh s SER 96 Cb -0.10 -1.05 0.00 0.00 0.10 0.00 0.00 66.02 64.97 5hoh s SER 96 CO 0.09 -1.33 0.00 0.61 0.98 0.00 0.00 173.24 173.59 5hoh n GLY 97 N -2.61 2.63 1.23 7.32 0.00 -1.26 -1.72 105.19 110.78 5hoh n GLY 97 Ca 0.08 -0.24 -0.05 0.00 0.00 0.00 0.00 46.02 45.81 5hoh n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 5hoh n ASN 98 N 1.08 2.72 -4.84 1.61 5.15 -1.26 -5.02 115.26 114.70 5hoh n ASN 98 Ca 0.00 -3.69 -0.30 0.00 -0.60 0.00 0.00 54.58 49.99 5hoh n ASN 98 Cb 0.00 -0.65 0.07 0.00 -0.53 0.00 0.00 39.78 38.68 5hoh n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 5hoh s ASN 99 N -2.37 4.83 0.17 1.20 0.01 -0.70 -5.06 114.94 113.02 5hoh s ASN 99 Ca 0.45 1.21 0.08 0.00 -0.71 0.00 0.00 52.86 53.90 5hoh s ASN 99 Cb 0.41 -1.96 -0.04 0.00 0.41 0.00 0.00 41.25 40.07 5hoh s ASN 99 CO 0.02 -1.74 -0.18 -0.36 -1.51 0.00 0.00 177.10 173.33 5hoh s PHE 100 N -3.25 1.79 0.13 2.20 0.08 -1.26 -4.45 117.98 113.22 5hoh s PHE 100 Ca 0.60 -0.48 0.05 0.00 0.12 0.00 0.00 56.93 57.22 5hoh s PHE 100 Cb -0.13 -0.89 -0.04 0.00 -0.57 0.00 0.00 43.02 41.39 5hoh s PHE 100 CO 0.53 0.33 -0.11 0.14 -0.10 0.00 0.00 175.22 176.00 5hoh s VAL 101 N -2.12 1.17 0.43 -0.44 -7.23 -0.06 -4.94 120.40 107.22 5hoh s VAL 101 Ca 0.16 -1.86 -0.22 0.00 -1.81 0.00 0.00 61.98 58.25 5hoh s VAL 101 Cb -0.05 -1.64 -0.10 0.00 0.56 0.00 0.00 36.38 35.15 5hoh s VAL 101 CO 0.06 -0.60 0.99 -1.61 -0.31 0.00 0.00 175.10 173.63 5hoh s GLU 102 N -3.20 4.12 -0.15 4.82 2.02 -1.26 -1.05 118.70 123.99 5hoh s GLU 102 Ca 0.12 1.27 -0.13 0.00 0.02 0.00 0.00 54.97 56.24 5hoh s GLU 102 Cb -0.01 -2.25 -0.05 0.00 0.10 0.00 0.00 34.13 31.92 5hoh s GLU 102 CO 0.01 -0.14 0.28 0.00 0.02 0.00 0.00 175.26 175.43