#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hoh h ASP 3 N 0.00 0.21 -3.68 0.00 3.32 -1.47 -3.43 116.42 111.38 2hoh h ASP 3 Ca 0.00 -0.09 -0.37 0.00 0.02 0.00 0.00 57.03 56.59 2hoh h ASP 3 Cb 0.65 -0.06 -0.31 0.00 0.22 0.00 0.00 39.33 39.83 2hoh h ASP 3 CO 0.00 0.60 -0.77 -0.31 -1.72 0.00 0.00 179.24 177.04 2hoh s TYR 4 N -4.16 0.62 -0.25 4.55 2.02 -0.19 -4.95 117.35 115.00 2hoh s TYR 4 Ca -0.04 -0.14 0.02 0.00 -0.37 0.00 0.00 57.07 56.54 2hoh s TYR 4 Cb 0.14 -0.51 0.06 0.00 -0.40 0.00 0.00 41.96 41.25 2hoh s TYR 4 CO 0.76 -0.10 -0.10 0.99 -1.57 0.00 0.00 175.55 175.53 2hoh s THR 5 N 0.45 1.97 -0.59 -0.71 2.01 0.99 -0.55 115.64 119.20 2hoh s THR 5 Ca -0.05 -1.47 -0.11 0.00 0.31 0.00 0.00 61.69 60.37 2hoh s THR 5 Cb -0.09 -2.11 0.15 0.00 0.01 0.00 0.00 72.50 70.46 2hoh s THR 5 CO -0.00 -0.01 0.49 0.00 -0.69 0.00 0.00 174.62 174.41 2hoh n GLY 7 N 4.54 0.96 0.02 0.00 0.00 -1.26 -0.68 105.19 108.77 2hoh n GLY 7 Ca -0.02 0.45 0.10 0.00 0.00 0.00 0.00 46.02 46.55 2hoh n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2hoh n SER 8 N 10.17 0.07 -4.75 1.61 3.41 -1.26 -4.96 113.62 117.92 2hoh n SER 8 Ca 0.00 0.03 -0.41 0.00 -0.26 0.00 0.00 58.87 58.23 2hoh n SER 8 Cb 0.00 1.82 -0.03 0.00 -0.26 0.00 0.00 64.21 65.74 2hoh n SER 8 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2hoh s ALA 9 N -3.46 3.46 -0.23 7.33 0.00 0.14 -5.02 121.76 123.99 2hoh s ALA 9 Ca -0.07 1.04 -0.02 0.00 0.00 0.00 0.00 51.96 52.90 2hoh s ALA 9 Cb 0.13 -3.42 0.01 0.00 0.00 0.00 0.00 23.12 19.84 2hoh s ALA 9 CO 0.90 -0.41 -0.07 0.00 0.00 0.00 0.00 175.76 176.17 2hoh s TYR 11 N 1.39 2.48 0.43 0.00 2.02 0.28 -4.99 117.35 118.96 2hoh s TYR 11 Ca 0.03 -0.37 0.03 0.00 -0.37 0.00 0.00 57.07 56.39 2hoh s TYR 11 Cb -0.15 -1.56 0.00 0.00 -0.40 0.00 0.00 41.96 39.85 2hoh s TYR 11 CO -0.05 0.02 0.62 -1.54 -1.57 0.00 0.00 175.55 173.03 2hoh s SER 12 N -0.59 5.78 0.36 2.29 1.04 -1.26 -1.03 113.70 120.29 2hoh s SER 12 Ca 0.09 0.07 0.03 0.00 0.48 0.00 0.00 55.95 56.62 2hoh s SER 12 Cb -0.11 -1.30 0.67 0.00 0.10 0.00 0.00 66.02 65.38 2hoh s SER 12 CO 0.00 -0.69 2.02 0.28 0.98 0.00 0.00 173.24 175.83 2hoh h SER 13 N 0.51 0.69 -0.18 7.02 0.02 -1.99 -0.96 113.55 118.66 2hoh h SER 13 Ca -0.45 -0.02 -0.09 0.00 -0.84 0.00 0.00 61.79 60.39 2hoh h SER 13 Cb 1.26 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 63.61 2hoh h SER 13 CO 0.55 0.50 -0.17 0.77 -1.14 0.00 0.00 176.83 177.34 2hoh h SER 14 N 0.82 0.59 -0.33 3.07 4.64 -1.98 0.93 113.55 121.28 2hoh h SER 14 Ca 0.23 -0.18 -0.00 0.00 -0.47 0.00 0.00 61.79 61.37 2hoh h SER 14 Cb -0.08 -0.16 -0.02 0.00 -0.31 0.00 0.00 62.40 61.84 2hoh h SER 14 CO -0.05 0.77 0.21 0.44 -0.87 0.00 0.00 176.83 177.32 2hoh h ASP 15 N 0.54 0.40 -0.17 4.97 3.32 -1.57 -0.58 116.42 123.33 2hoh h ASP 15 Ca 0.09 -0.04 -0.16 0.00 0.02 0.00 0.00 57.03 56.93 2hoh h ASP 15 Cb 0.59 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 40.04 2hoh h ASP 15 CO 0.04 0.32 -0.48 0.58 -1.72 0.00 0.00 179.24 177.99 2hoh h VAL 16 N 0.44 1.29 -0.52 -1.35 2.07 -1.14 -2.22 116.25 114.81 2hoh h VAL 16 Ca 0.12 -1.67 -0.03 0.00 0.82 0.00 0.00 66.70 65.93 2hoh h VAL 16 Cb -0.00 1.59 -0.02 0.00 -1.52 0.00 0.00 31.29 31.33 2hoh h VAL 16 CO -0.02 0.54 0.20 0.28 0.02 0.00 0.00 177.57 178.59 2hoh h SER 17 N 0.58 0.72 -0.59 0.57 0.02 -0.60 0.24 113.55 114.49 2hoh h SER 17 Ca 0.03 -0.17 -0.09 0.00 -0.84 0.00 0.00 61.79 60.72 2hoh h SER 17 Cb 1.04 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 63.37 2hoh h SER 17 CO 0.10 0.70 0.03 0.74 -1.14 0.00 0.00 176.83 177.26 2hoh h THR 18 N 0.70 1.26 -0.25 -2.27 2.02 -1.09 0.54 112.91 113.83 2hoh h THR 18 Ca 0.17 -1.11 -0.06 0.00 0.77 0.00 0.00 66.41 66.19 2hoh h THR 18 Cb 0.21 0.81 -0.01 0.00 -1.74 0.00 0.00 68.15 67.42 2hoh h THR 18 CO -0.01 0.40 -0.06 0.00 0.37 0.00 0.00 175.52 176.22 2hoh h ALA 19 N 0.99 0.35 -0.03 6.16 0.00 -1.20 -2.52 119.26 123.00 2hoh h ALA 19 Ca 0.17 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.81 2hoh h ALA 19 Cb 0.52 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 2hoh h ALA 19 CO 0.03 0.15 0.02 0.37 0.00 0.00 0.00 179.25 179.81 2hoh h GLN 20 N 0.23 0.03 -0.86 0.00 4.15 -0.83 -0.76 115.11 117.08 2hoh h GLN 20 Ca 0.06 -0.00 0.09 0.00 0.77 0.00 0.00 58.65 59.57 2hoh h GLN 20 Cb 0.53 -0.01 -0.07 0.00 0.21 0.00 0.00 27.48 28.14 2hoh h GLN 20 CO 0.02 0.04 0.51 0.00 -1.93 0.00 0.00 178.83 177.47 2hoh h ALA 21 N 0.99 1.22 -0.40 3.38 0.00 -0.89 0.15 119.26 123.73 2hoh h ALA 21 Ca 0.01 0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.82 2hoh h ALA 21 Cb 0.01 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 2hoh h ALA 21 CO -0.00 0.15 -0.21 0.00 0.00 0.00 0.00 179.25 179.19 2hoh h ALA 22 N 1.46 0.56 -0.34 0.00 0.00 -1.14 -2.32 119.26 117.47 2hoh h ALA 22 Ca 0.41 -0.38 -0.11 0.00 0.00 0.00 0.00 54.91 54.83 2hoh h ALA 22 Cb 0.34 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 2hoh h ALA 22 CO -0.23 0.53 -0.20 0.78 0.00 0.00 0.00 179.25 180.13 2hoh h GLY 23 N 0.65 0.81 0.99 0.00 0.00 -0.49 -2.95 103.07 102.07 2hoh h GLY 23 Ca 0.09 -0.74 -0.02 0.00 0.00 0.00 0.00 47.33 46.65 2hoh h GLY 23 CO 0.06 0.68 0.27 -1.82 0.00 0.00 0.00 176.54 175.73 2hoh h TYR 24 N 0.52 0.82 -0.61 5.60 3.20 -0.72 -2.37 116.97 123.41 2hoh h TYR 24 Ca 0.07 -0.04 0.10 0.00 3.14 0.00 0.00 58.73 62.00 2hoh h TYR 24 Cb 0.74 -0.25 -0.08 0.00 1.54 0.00 0.00 36.73 38.68 2hoh h TYR 24 CO 0.06 0.63 0.19 -0.22 -1.64 0.00 0.00 178.16 177.19 2hoh h LYS 25 N 0.77 0.34 -0.57 1.82 1.63 -1.39 0.67 116.57 119.84 2hoh h LYS 25 Ca 0.19 -0.02 -0.09 0.00 -0.85 0.00 0.00 60.65 59.88 2hoh h LYS 25 Cb 0.12 -0.08 -0.02 0.00 -0.60 0.00 0.00 32.23 31.66 2hoh h LYS 25 CO -0.02 0.23 -0.02 -0.07 -3.45 0.00 0.00 179.45 176.12 2hoh h LEU 26 N 0.35 0.98 -0.56 5.20 3.38 -1.33 -1.82 115.31 121.51 2hoh h LEU 26 Ca 0.31 -0.28 -0.04 0.00 0.09 0.00 0.00 57.88 57.96 2hoh h LEU 26 Cb 0.42 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 2hoh h LEU 26 CO -0.34 1.04 0.17 -0.74 0.09 0.00 0.00 178.44 178.66 2hoh h HIS 27 N 0.91 0.90 -0.33 1.13 2.76 -0.69 0.96 115.15 120.79 2hoh h HIS 27 Ca 0.16 -0.09 0.03 0.00 -2.20 0.00 0.00 60.37 58.27 2hoh h HIS 27 Cb 0.55 -0.26 -0.03 0.00 1.55 0.00 0.00 27.41 29.22 2hoh h HIS 27 CO 0.04 0.76 0.15 1.49 -1.30 0.00 0.00 177.93 179.06 2hoh h GLU 28 N 0.78 0.30 0.00 5.26 4.81 -0.72 -1.38 114.58 123.63 2hoh h GLU 28 Ca 0.18 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.39 2hoh h GLU 28 Cb 0.28 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.59 2hoh h GLU 28 CO -0.01 0.20 0.00 -0.25 -0.73 0.00 0.00 179.01 178.22 2hoh n ASP 29 N -4.97 0.00 -0.88 1.04 8.00 -0.70 -4.91 116.55 114.13 2hoh n ASP 29 Ca 0.00 0.02 -0.08 0.00 0.71 0.00 0.00 54.79 55.44 2hoh n ASP 29 Cb 0.09 -0.33 -0.01 0.00 -0.02 0.00 0.00 41.12 40.85 2hoh n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2hoh n GLY 30 N 1.05 0.27 3.78 0.44 0.00 -0.31 -5.04 105.19 105.38 2hoh n GLY 30 Ca 0.11 -0.57 -0.26 0.00 0.00 0.00 0.00 46.02 45.31 2hoh n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2hoh s GLU 31 N -3.99 2.81 0.03 1.61 2.02 0.18 -5.01 118.70 116.36 2hoh s GLU 31 Ca 0.00 -0.93 -0.00 0.00 0.02 0.00 0.00 54.97 54.06 2hoh s GLU 31 Cb 0.00 -2.58 -0.03 0.00 0.10 0.00 0.00 34.13 31.62 2hoh s GLU 31 CO 0.00 0.47 -0.04 0.95 0.02 0.00 0.00 175.26 176.67 2hoh s THR 32 N -1.79 0.20 0.10 3.63 -4.23 -1.26 -4.30 115.64 108.00 2hoh s THR 32 Ca 0.31 -1.27 0.04 0.00 -1.18 0.00 0.00 61.69 59.59 2hoh s THR 32 Cb -0.10 -0.77 -0.04 0.00 1.34 0.00 0.00 72.50 72.94 2hoh s THR 32 CO 0.23 -0.67 -0.10 0.68 -0.54 0.00 0.00 174.62 174.21 2hoh s VAL 33 N -2.36 0.95 0.00 2.29 -7.23 0.50 -4.86 120.40 109.69 2hoh s VAL 33 Ca -0.07 -1.72 0.00 0.00 -1.81 0.00 0.00 61.98 58.39 2hoh s VAL 33 Cb -0.03 -1.45 0.00 0.00 0.56 0.00 0.00 36.38 35.46 2hoh s VAL 33 CO -0.04 -0.61 0.00 0.61 -0.31 0.00 0.00 175.10 174.75 2hoh n GLY 34 N 0.42 -1.04 0.26 2.32 0.00 -1.25 -1.08 105.19 104.81 2hoh n GLY 34 Ca -0.15 -1.63 -0.00 0.00 0.00 0.00 0.00 46.02 44.24 2hoh n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2hoh h SER 35 N 0.00 0.41 -0.40 1.61 0.02 -1.86 -2.51 113.55 110.82 2hoh h SER 35 Ca 0.00 -0.09 0.00 0.00 -0.84 0.00 0.00 61.79 60.86 2hoh h SER 35 Cb 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 62.40 62.43 2hoh h SER 35 CO 0.00 0.54 0.00 0.59 -1.14 0.00 0.00 176.83 176.82 2hoh n ASN 36 N -4.25 2.27 -3.31 3.07 4.13 -1.26 -4.99 115.26 110.93 2hoh n ASN 36 Ca 0.01 -1.96 -0.15 0.00 1.68 0.00 0.00 54.58 54.15 2hoh n ASN 36 Cb 0.28 -0.26 0.01 0.00 -1.54 0.00 0.00 39.78 38.27 2hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 2hoh n SER 37 N 0.74 -6.59 -4.89 6.41 7.64 -0.95 -4.89 113.62 111.09 2hoh n SER 37 Ca 0.15 -0.22 -0.34 0.00 1.01 0.00 0.00 58.87 59.46 2hoh n SER 37 Cb 0.37 -3.66 -0.05 0.00 -1.01 0.00 0.00 64.21 59.86 2hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 2hoh s TYR 38 N -2.66 3.57 0.35 1.43 2.02 -0.24 -3.80 117.35 118.02 2hoh s TYR 38 Ca 0.12 0.48 -0.16 0.00 -0.37 0.00 0.00 57.07 57.14 2hoh s TYR 38 Cb -0.02 -1.92 -0.09 0.00 -0.40 0.00 0.00 41.96 39.52 2hoh s TYR 38 CO 0.82 0.63 0.79 -1.25 -1.57 0.00 0.00 175.55 174.97 2hoh s PRO 39 N -1.78 4.06 0.20 -1.71 0.04 -1.26 -0.37 135.00 134.18 2hoh s PRO 39 Ca 0.26 0.78 0.01 0.00 0.04 0.00 0.00 61.00 62.09 2hoh s PRO 39 Cb -0.13 -2.37 -0.05 0.00 0.04 0.00 0.00 34.50 31.99 2hoh s PRO 39 CO 0.16 0.11 0.07 -3.38 0.04 0.00 0.00 177.00 174.00 2hoh s HIS 40 N -2.03 1.26 0.29 0.56 -3.43 -1.11 -4.92 115.29 105.91 2hoh s HIS 40 Ca 0.56 -1.17 -0.30 0.00 -0.80 0.00 0.00 55.06 53.35 2hoh s HIS 40 Cb -0.10 -0.71 -0.12 0.00 -1.43 0.00 0.00 32.58 30.22 2hoh s HIS 40 CO 0.16 -0.38 1.61 1.63 -2.00 0.00 0.00 174.74 175.77 2hoh n LYS 41 N -0.30 2.72 -3.75 -0.38 5.02 -1.26 -0.57 118.16 119.63 2hoh n LYS 41 Ca -0.03 0.97 -0.38 0.00 -2.02 0.00 0.00 58.31 56.86 2hoh n LYS 41 Cb 0.65 -2.76 -0.12 0.00 -0.02 0.00 0.00 35.03 32.77 2hoh n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 2hoh s TYR 42 N 0.11 3.19 -1.83 2.13 5.04 0.06 -4.73 117.35 121.32 2hoh s TYR 42 Ca 0.65 -1.14 0.30 0.00 -2.44 0.00 0.00 57.07 54.44 2hoh s TYR 42 Cb -0.50 -2.27 1.55 0.00 0.35 0.00 0.00 41.96 41.10 2hoh s TYR 42 CO 0.47 -0.64 2.04 0.09 -1.34 0.00 0.00 175.55 176.18 2hoh n ASN 43 N 4.85 0.28 -3.01 4.32 3.02 -1.26 -4.09 115.26 119.37 2hoh n ASN 43 Ca -0.14 -0.75 -0.15 0.00 -0.03 0.00 0.00 54.58 53.52 2hoh n ASN 43 Cb 0.47 -0.08 0.07 0.00 -0.61 0.00 0.00 39.78 39.63 2hoh n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 2hoh n ASN 44 N -0.93 -2.62 0.26 6.41 5.15 -1.26 -4.91 115.26 117.36 2hoh n ASN 44 Ca 0.19 -0.50 0.13 0.00 -0.60 0.00 0.00 54.58 53.79 2hoh n ASN 44 Cb 0.21 -4.29 0.69 0.00 -0.53 0.00 0.00 39.78 35.86 2hoh n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 2hoh h TYR 45 N -1.67 0.00 0.00 1.20 0.05 -2.00 -1.50 116.97 113.04 2hoh h TYR 45 Ca -0.48 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.30 2hoh h TYR 45 Cb 1.28 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.02 2hoh h TYR 45 CO 0.37 0.13 0.00 0.93 -1.05 0.00 0.00 178.16 178.54 2hoh h GLU 46 N 0.00 0.00 -3.89 4.88 3.07 -1.93 -3.48 114.58 113.23 2hoh h GLU 46 Ca -0.00 0.00 -0.23 0.00 -0.50 0.00 0.00 59.36 58.63 2hoh h GLU 46 Cb 0.41 0.00 0.09 0.00 -0.84 0.00 0.00 28.75 28.40 2hoh h GLU 46 CO 0.02 0.00 -0.41 0.41 -1.40 0.00 0.00 179.01 177.63 2hoh n GLY 47 N 0.77 0.06 3.76 -3.84 0.00 -0.57 -4.99 105.19 100.39 2hoh n GLY 47 Ca 0.03 -0.13 -0.41 0.00 0.00 0.00 0.00 46.02 45.51 2hoh n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2hoh s PHE 48 N -3.19 3.26 -1.33 1.61 0.08 -1.26 -4.92 117.98 112.23 2hoh s PHE 48 Ca 0.28 1.48 -0.10 0.00 0.12 0.00 0.00 56.93 58.70 2hoh s PHE 48 Cb -0.12 -3.54 0.13 0.00 -0.57 0.00 0.00 43.02 38.92 2hoh s PHE 48 CO 0.43 -1.43 2.01 -0.25 -0.10 0.00 0.00 175.22 175.87 2hoh n ASP 49 N 1.25 4.98 -4.75 1.36 8.00 -1.26 -4.98 116.55 121.14 2hoh n ASP 49 Ca 0.01 -3.04 -0.37 0.00 0.71 0.00 0.00 54.79 52.10 2hoh n ASP 49 Cb 0.43 -1.52 0.04 0.00 -0.02 0.00 0.00 41.12 40.05 2hoh n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 2hoh s PHE 50 N 1.02 2.30 -0.30 1.24 0.08 -1.26 -4.95 117.98 116.12 2hoh s PHE 50 Ca 0.42 1.47 0.21 0.00 0.12 0.00 0.00 56.93 59.15 2hoh s PHE 50 Cb 0.11 -3.63 0.14 0.00 -0.57 0.00 0.00 43.02 39.07 2hoh s PHE 50 CO -0.02 -2.58 1.32 0.77 -0.10 0.00 0.00 175.22 174.61 2hoh h SER 51 N 1.04 0.00 -2.60 1.36 0.02 -1.93 -3.46 113.55 107.98 2hoh h SER 51 Ca -0.51 0.00 -0.56 0.00 -0.84 0.00 0.00 61.79 59.89 2hoh h SER 51 Cb 1.31 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.79 2hoh h SER 51 CO 0.55 0.13 -0.55 0.68 -1.14 0.00 0.00 176.83 176.50 2hoh s VAL 52 N -3.20 4.56 0.59 2.27 -7.23 -1.26 -5.11 120.40 111.01 2hoh s VAL 52 Ca 0.03 -1.10 -0.15 0.00 -1.81 0.00 0.00 61.98 58.95 2hoh s VAL 52 Cb 0.07 -3.36 -0.04 0.00 0.56 0.00 0.00 36.38 33.61 2hoh s VAL 52 CO 0.74 -0.15 1.03 -0.94 -0.31 0.00 0.00 175.10 175.47 2hoh s SER 53 N -3.26 6.00 0.91 4.85 1.04 -1.26 -5.06 113.70 116.94 2hoh s SER 53 Ca 0.32 1.69 -0.15 0.00 0.48 0.00 0.00 55.95 58.29 2hoh s SER 53 Cb -0.10 -2.52 0.16 0.00 0.10 0.00 0.00 66.02 63.66 2hoh s SER 53 CO 0.24 -1.01 1.26 -0.94 0.98 0.00 0.00 173.24 173.77 2hoh s SER 54 N -3.11 3.56 0.52 7.02 1.04 -1.26 -4.74 113.70 116.72 2hoh s SER 54 Ca 0.61 0.49 -0.21 0.00 0.48 0.00 0.00 55.95 57.32 2hoh s SER 54 Cb -0.14 -0.71 -0.06 0.00 0.10 0.00 0.00 66.02 65.21 2hoh s SER 54 CO 0.39 -2.48 1.16 -2.16 0.98 0.00 0.00 173.24 171.14 2hoh s PRO 55 N -5.74 3.44 0.15 4.02 0.04 -1.26 -4.86 135.00 130.78 2hoh s PRO 55 Ca 0.69 1.73 0.05 0.00 0.04 0.00 0.00 61.00 63.51 2hoh s PRO 55 Cb -0.07 -2.15 -0.04 0.00 0.04 0.00 0.00 34.50 32.28 2hoh s PRO 55 CO 0.52 -0.80 0.11 0.71 0.04 0.00 0.00 177.00 177.57 2hoh s TYR 56 N -1.65 3.13 0.01 0.56 2.02 -1.26 -3.35 117.35 116.81 2hoh s TYR 56 Ca 0.70 -0.01 0.03 0.00 -0.37 0.00 0.00 57.07 57.42 2hoh s TYR 56 Cb -0.27 -1.52 -0.01 0.00 -0.40 0.00 0.00 41.96 39.76 2hoh s TYR 56 CO 0.31 0.52 -0.09 0.71 -1.57 0.00 0.00 175.55 175.44 2hoh s TYR 57 N -1.68 0.75 0.02 2.71 2.02 0.32 -0.76 117.35 120.74 2hoh s TYR 57 Ca 0.30 -0.24 0.04 0.00 -0.37 0.00 0.00 57.07 56.80 2hoh s TYR 57 Cb -0.10 -0.47 -0.03 0.00 -0.40 0.00 0.00 41.96 40.95 2hoh s TYR 57 CO 0.23 -0.02 -0.08 -1.83 -1.57 0.00 0.00 175.55 172.28 2hoh s GLU 58 N -0.62 2.49 -0.13 -0.62 -1.05 0.27 -1.91 118.70 117.12 2hoh s GLU 58 Ca -0.00 -0.77 -0.09 0.00 -0.15 0.00 0.00 54.97 53.96 2hoh s GLU 58 Cb -0.05 -2.47 0.04 0.00 -0.44 0.00 0.00 34.13 31.21 2hoh s GLU 58 CO 0.00 0.59 0.33 -0.46 0.95 0.00 0.00 175.26 176.67 2hoh s TRP 59 N -1.02 -0.42 0.36 4.83 -0.11 -0.78 -2.74 118.94 119.08 2hoh s TRP 59 Ca 0.17 0.96 -0.28 0.00 1.22 0.00 0.00 56.10 58.18 2hoh s TRP 59 Cb -0.11 0.14 -0.10 0.00 -1.50 0.00 0.00 33.47 31.90 2hoh s TRP 59 CO 0.08 -0.23 1.37 -2.14 -4.62 0.00 0.00 176.95 171.41 2hoh s PRO 60 N 0.74 4.20 -0.11 5.86 0.02 -1.26 -0.63 135.00 143.82 2hoh s PRO 60 Ca -0.05 2.34 0.03 0.00 0.02 0.00 0.00 61.00 63.34 2hoh s PRO 60 Cb -0.06 -2.98 0.01 0.00 0.02 0.00 0.00 34.50 31.49 2hoh s PRO 60 CO -0.05 -0.36 -0.20 -1.50 -0.33 0.00 0.00 177.00 174.55 2hoh s ILE 61 N -1.15 1.82 -0.17 2.83 2.07 -1.03 -4.50 121.20 121.06 2hoh s ILE 61 Ca 0.52 -0.86 -0.09 0.00 -1.41 0.00 0.00 60.65 58.81 2hoh s ILE 61 Cb -0.42 -1.60 -0.05 0.00 0.13 0.00 0.00 42.46 40.52 2hoh s ILE 61 CO 0.56 0.50 0.13 -0.76 -1.91 0.00 0.00 174.94 173.47 2hoh s LEU 62 N 0.62 4.26 0.33 8.50 1.43 -1.26 -4.41 118.68 128.15 2hoh s LEU 62 Ca -0.13 0.31 0.25 0.00 -1.03 0.00 0.00 54.13 53.53 2hoh s LEU 62 Cb -0.16 -2.08 1.17 0.00 0.03 0.00 0.00 46.19 45.15 2hoh s LEU 62 CO 0.04 0.26 1.75 0.77 0.23 0.00 0.00 176.35 179.40 2hoh h SER 63 N 6.08 0.00 1.50 2.29 4.64 -1.96 -2.12 113.55 123.97 2hoh h SER 63 Ca -0.46 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.86 2hoh h SER 63 Cb 1.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.27 2hoh h SER 63 CO 0.70 0.00 0.00 0.77 -0.87 0.00 0.00 176.83 177.43 2hoh h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.99 -3.47 113.55 117.70 2hoh h SER 64 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2hoh h SER 64 Cb 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 2hoh h SER 64 CO 0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 2hoh n GLY 65 N 0.87 0.13 3.85 -0.77 0.00 -0.80 -5.07 105.19 103.41 2hoh n GLY 65 Ca 0.04 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 2hoh n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2hoh s ASP 66 N -2.03 6.53 0.06 1.61 1.01 -1.26 -5.01 116.67 117.58 2hoh s ASP 66 Ca 0.00 1.47 -0.25 0.00 0.71 0.00 0.00 52.55 54.48 2hoh s ASP 66 Cb 0.00 -2.47 -0.06 0.00 1.01 0.00 0.00 42.92 41.40 2hoh s ASP 66 CO 0.00 -0.61 0.79 -0.69 0.21 0.00 0.00 175.17 174.86 2hoh s VAL 67 N -2.69 4.68 0.26 -1.27 1.01 -1.26 -4.20 120.40 116.93 2hoh s VAL 67 Ca 0.57 1.68 -0.31 0.00 0.00 0.00 0.00 61.98 63.92 2hoh s VAL 67 Cb -0.10 -4.14 -0.12 0.00 0.00 0.00 0.00 36.38 32.02 2hoh s VAL 67 CO 0.36 0.37 1.63 0.00 0.00 0.00 0.00 175.10 177.46 2hoh n TYR 68 N 2.70 2.77 -0.80 5.22 9.36 -1.26 -4.91 117.16 130.23 2hoh n TYR 68 Ca -0.02 0.19 0.01 0.00 3.32 0.00 0.00 57.90 61.40 2hoh n TYR 68 Cb 0.50 -2.61 0.01 0.00 -0.63 0.00 0.00 39.34 36.61 2hoh n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 2hoh n SER 69 N 2.79 0.86 0.00 2.98 3.41 -1.26 -5.02 113.62 117.38 2hoh n SER 69 Ca 0.11 -1.64 0.00 0.00 -0.26 0.00 0.00 58.87 57.09 2hoh n SER 69 Cb 0.36 -0.06 0.00 0.00 -0.26 0.00 0.00 64.21 64.24 2hoh n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2hoh n GLY 70 N -0.29 1.47 0.00 5.00 0.00 -1.26 -4.71 105.19 105.40 2hoh n GLY 70 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 2hoh n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2hoh n GLY 71 N 0.00 0.65 3.71 -0.02 0.00 -1.26 -3.86 105.19 104.41 2hoh n GLY 71 Ca 0.00 -1.42 -0.42 0.00 0.00 0.00 0.00 46.02 44.18 2hoh n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2hoh s SER 72 N -1.06 6.64 0.45 1.61 0.01 -1.26 -4.76 113.70 115.33 2hoh s SER 72 Ca 0.00 2.52 0.25 0.00 1.31 0.00 0.00 55.95 60.03 2hoh s SER 72 Cb 0.00 -2.58 0.73 0.00 0.21 0.00 0.00 66.02 64.38 2hoh s SER 72 CO 0.00 -0.81 1.75 1.55 0.41 0.00 0.00 173.24 176.13 2hoh h PRO 73 N 7.24 0.00 0.00 12.44 0.13 -1.99 -3.50 132.00 146.33 2hoh h PRO 73 Ca -0.42 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 2hoh h PRO 73 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2hoh h PRO 73 CO 0.91 0.11 0.00 0.41 -0.23 0.00 0.00 178.00 179.21 2hoh n GLY 74 N 0.60 -1.75 0.03 1.56 0.00 -1.26 -4.49 105.19 99.87 2hoh n GLY 74 Ca 0.02 -1.34 0.11 0.00 0.00 0.00 0.00 46.02 44.81 2hoh n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hoh n ALA 75 N 0.47 3.38 -2.88 4.61 0.00 -1.26 -4.98 120.51 119.84 2hoh n ALA 75 Ca 0.00 -0.43 -0.30 0.00 0.00 0.00 0.00 53.44 52.71 2hoh n ALA 75 Cb 0.00 -0.93 -0.05 0.00 0.00 0.00 0.00 19.45 18.48 2hoh n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2hoh s ASP 76 N -4.03 6.14 0.02 0.00 1.01 -1.26 -1.21 116.67 117.33 2hoh s ASP 76 Ca 0.02 0.18 -0.08 0.00 0.71 0.00 0.00 52.55 53.38 2hoh s ASP 76 Cb 0.14 -1.83 0.00 0.00 1.01 0.00 0.00 42.92 42.24 2hoh s ASP 76 CO 0.82 0.16 0.16 -0.13 0.21 0.00 0.00 175.17 176.39 2hoh s ARG 77 N -2.56 0.57 -0.02 8.23 1.81 -0.42 -2.47 118.95 124.09 2hoh s ARG 77 Ca 0.33 -0.49 0.01 0.00 -1.72 0.00 0.00 55.73 53.87 2hoh s ARG 77 Cb -0.13 0.23 -0.03 0.00 -0.45 0.00 0.00 34.95 34.57 2hoh s ARG 77 CO 0.27 -0.15 -0.01 0.14 -0.68 0.00 0.00 175.30 174.87 2hoh s VAL 78 N -1.84 4.09 -0.15 3.52 -7.23 0.20 -1.08 120.40 117.91 2hoh s VAL 78 Ca -0.11 -0.55 0.02 0.00 -1.81 0.00 0.00 61.98 59.53 2hoh s VAL 78 Cb -0.05 -2.79 0.01 0.00 0.56 0.00 0.00 36.38 34.11 2hoh s VAL 78 CO -0.00 0.43 -0.21 -0.69 -0.31 0.00 0.00 175.10 174.32 2hoh s VAL 79 N -1.02 2.16 0.26 1.32 1.01 0.09 -1.86 120.40 122.36 2hoh s VAL 79 Ca 0.18 -0.94 0.03 0.00 0.00 0.00 0.00 61.98 61.25 2hoh s VAL 79 Cb -0.11 -1.87 -0.05 0.00 0.00 0.00 0.00 36.38 34.34 2hoh s VAL 79 CO 0.08 0.54 0.02 0.72 0.00 0.00 0.00 175.10 176.46 2hoh s PHE 80 N 0.86 1.66 0.42 5.22 -0.12 -0.80 -0.14 117.98 125.08 2hoh s PHE 80 Ca -0.06 -0.95 0.03 0.00 -0.05 0.00 0.00 56.93 55.91 2hoh s PHE 80 Cb -0.15 -0.99 0.03 0.00 -0.63 0.00 0.00 43.02 41.27 2hoh s PHE 80 CO -0.03 -0.05 0.25 0.27 -0.05 0.00 0.00 175.22 175.62 2hoh n ASN 81 N -0.49 2.53 0.29 1.98 6.94 -0.81 -0.52 115.26 125.17 2hoh n ASN 81 Ca -0.04 -2.54 0.19 0.00 -0.02 0.00 0.00 54.58 52.18 2hoh n ASN 81 Cb 0.65 0.03 0.94 0.00 -2.36 0.00 0.00 39.78 39.04 2hoh n ASN 81 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 2hoh h GLU 82 N 0.00 0.00 -0.25 -3.83 4.81 -1.85 -1.50 114.58 111.96 2hoh h GLU 82 Ca -0.28 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.95 2hoh h GLU 82 Cb 1.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.38 2hoh h GLU 82 CO 0.45 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.82 2hoh n ASN 83 N -2.95 1.78 -3.21 1.04 5.03 -1.26 -4.92 115.26 110.77 2hoh n ASN 83 Ca -0.01 -1.83 -0.20 0.00 0.87 0.00 0.00 54.58 53.41 2hoh n ASN 83 Cb 0.16 -0.16 0.07 0.00 -1.02 0.00 0.00 39.78 38.82 2hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 2hoh n ASN 84 N 0.43 -5.12 -4.61 6.41 5.15 -0.57 -5.02 115.26 111.94 2hoh n ASN 84 Ca 0.14 -0.49 -0.32 0.00 -0.60 0.00 0.00 54.58 53.31 2hoh n ASN 84 Cb 0.32 -4.51 -0.10 0.00 -0.53 0.00 0.00 39.78 34.96 2hoh n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 2hoh s GLN 85 N -5.97 2.57 -0.07 1.20 -0.21 -1.26 -4.93 119.66 110.99 2hoh s GLN 85 Ca 0.42 -0.71 -0.30 0.00 0.02 0.00 0.00 55.36 54.78 2hoh s GLN 85 Cb -0.18 -2.52 -0.02 0.00 1.00 0.00 0.00 33.01 31.29 2hoh s GLN 85 CO 0.64 0.60 1.08 -1.17 -2.12 0.00 0.00 175.29 174.33 2hoh s LEU 86 N -1.45 4.27 -0.18 2.90 2.96 -1.26 -1.93 118.68 124.00 2hoh s LEU 86 Ca 0.17 1.67 -0.05 0.00 -0.22 0.00 0.00 54.13 55.70 2hoh s LEU 86 Cb -0.11 -3.56 -0.22 0.00 0.50 0.00 0.00 46.19 42.80 2hoh s LEU 86 CO 0.08 -0.48 0.14 0.00 -1.32 0.00 0.00 176.35 174.77 2hoh n ALA 87 N 4.92 1.07 0.00 5.97 0.00 0.80 -4.84 120.51 128.43 2hoh n ALA 87 Ca 0.09 -0.77 0.00 0.00 0.00 0.00 0.00 53.44 52.76 2hoh n ALA 87 Cb 0.48 -0.45 0.00 0.00 0.00 0.00 0.00 19.45 19.47 2hoh n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2hoh n GLY 88 N 2.02 0.48 3.16 0.00 0.00 -1.06 -4.70 105.19 105.09 2hoh n GLY 88 Ca -0.37 -0.92 -0.33 0.00 0.00 0.00 0.00 46.02 44.40 2hoh n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2hoh s VAL 89 N -2.00 2.23 0.34 1.61 1.01 -1.26 -0.73 120.40 121.60 2hoh s VAL 89 Ca 0.00 -0.90 0.06 0.00 0.00 0.00 0.00 61.98 61.14 2hoh s VAL 89 Cb 0.00 -1.93 -0.07 0.00 0.00 0.00 0.00 36.38 34.38 2hoh s VAL 89 CO 0.00 0.53 -0.01 0.27 0.00 0.00 0.00 175.10 175.89 2hoh s ILE 90 N 1.13 1.70 0.02 2.22 -4.36 -0.24 -1.58 121.20 120.09 2hoh s ILE 90 Ca 0.01 -2.06 -0.18 0.00 -0.26 0.00 0.00 60.65 58.15 2hoh s ILE 90 Cb -0.14 -2.75 0.04 0.00 1.25 0.00 0.00 42.46 40.86 2hoh s ILE 90 CO -0.08 -0.11 0.41 0.28 0.24 0.00 0.00 174.94 175.68 2hoh s THR 91 N -2.95 0.05 -0.34 8.37 -1.32 -0.13 -1.30 115.64 118.02 2hoh s THR 91 Ca 0.34 -0.44 0.22 0.00 -1.21 0.00 0.00 61.69 60.60 2hoh s THR 91 Cb 0.07 -0.89 0.19 0.00 -1.51 0.00 0.00 72.50 70.36 2hoh s THR 91 CO 0.15 -0.24 1.37 0.45 -2.21 0.00 0.00 174.62 174.14 2hoh h HIS 92 N 3.20 0.00 -2.33 9.09 3.86 -1.38 -0.22 115.15 127.37 2hoh h HIS 92 Ca -0.31 0.00 -0.55 0.00 -1.16 0.00 0.00 60.37 58.36 2hoh h HIS 92 Cb 1.19 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.67 2hoh h HIS 92 CO 0.43 0.04 1.27 0.99 0.86 0.00 0.00 177.93 181.52 2hoh s THR 93 N -3.25 3.10 0.00 2.45 2.01 -1.26 -1.31 115.64 117.37 2hoh s THR 93 Ca 0.04 0.12 0.00 0.00 0.31 0.00 0.00 61.69 62.15 2hoh s THR 93 Cb 0.07 -3.09 0.00 0.00 0.01 0.00 0.00 72.50 69.49 2hoh s THR 93 CO 0.72 -0.02 0.00 0.61 -0.69 0.00 0.00 174.62 175.24 2hoh n GLY 94 N 4.79 0.66 3.72 4.40 0.00 -1.26 -4.70 105.19 112.79 2hoh n GLY 94 Ca 0.22 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.96 2hoh n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hoh s ALA 95 N -2.34 3.36 0.61 4.61 0.00 -0.43 -5.03 121.76 122.55 2hoh s ALA 95 Ca 0.00 -1.20 -0.03 0.00 0.00 0.00 0.00 51.96 50.73 2hoh s ALA 95 Cb 0.00 -1.20 0.04 0.00 0.00 0.00 0.00 23.12 21.96 2hoh s ALA 95 CO 0.00 0.60 0.89 -1.54 0.00 0.00 0.00 175.76 175.70 2hoh s SER 96 N -2.69 5.16 0.67 0.00 1.04 -1.26 -4.86 113.70 111.76 2hoh s SER 96 Ca 0.28 0.31 0.00 0.00 0.48 0.00 0.00 55.95 57.01 2hoh s SER 96 Cb -0.11 -1.13 0.00 0.00 0.10 0.00 0.00 66.02 64.88 2hoh s SER 96 CO 0.20 -1.30 0.00 0.61 0.98 0.00 0.00 173.24 173.73 2hoh n GLY 97 N -2.60 2.56 1.28 7.32 0.00 -1.26 -1.67 105.19 110.82 2hoh n GLY 97 Ca 0.07 -0.16 -0.03 0.00 0.00 0.00 0.00 46.02 45.90 2hoh n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2hoh n ASN 98 N 1.18 3.27 -4.83 1.61 5.15 -1.26 -5.02 115.26 115.36 2hoh n ASN 98 Ca 0.00 -3.48 -0.30 0.00 -0.60 0.00 0.00 54.58 50.20 2hoh n ASN 98 Cb 0.00 -0.64 0.07 0.00 -0.53 0.00 0.00 39.78 38.68 2hoh n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 2hoh s ASN 99 N -2.08 4.94 0.18 1.20 0.01 -0.67 -5.05 114.94 113.47 2hoh s ASN 99 Ca 0.46 1.31 0.09 0.00 -0.71 0.00 0.00 52.86 54.02 2hoh s ASN 99 Cb 0.40 -2.10 -0.04 0.00 0.41 0.00 0.00 41.25 39.92 2hoh s ASN 99 CO 0.05 -1.69 -0.18 -0.36 -1.51 0.00 0.00 177.10 173.41 2hoh s PHE 100 N -3.19 1.90 0.16 2.20 0.08 -1.26 -4.45 117.98 113.41 2hoh s PHE 100 Ca 0.59 -0.46 0.04 0.00 0.12 0.00 0.00 56.93 57.23 2hoh s PHE 100 Cb -0.13 -0.92 -0.05 0.00 -0.57 0.00 0.00 43.02 41.35 2hoh s PHE 100 CO 0.54 0.39 -0.08 0.14 -0.10 0.00 0.00 175.22 176.10 2hoh s VAL 101 N -2.18 1.13 0.35 -0.44 -7.23 -0.10 -4.93 120.40 107.01 2hoh s VAL 101 Ca 0.18 -2.05 -0.21 0.00 -1.81 0.00 0.00 61.98 58.09 2hoh s VAL 101 Cb -0.05 -1.93 -0.10 0.00 0.56 0.00 0.00 36.38 34.86 2hoh s VAL 101 CO 0.08 -0.68 0.88 -1.83 -0.31 0.00 0.00 175.10 173.24 2hoh s GLU 102 N -3.77 4.29 -0.10 4.82 1.03 -1.26 -0.96 118.70 122.75 2hoh s GLU 102 Ca 0.19 1.06 -0.16 0.00 0.03 0.00 0.00 54.97 56.08 2hoh s GLU 102 Cb 0.03 -2.50 -0.05 0.00 -0.80 0.00 0.00 34.13 30.82 2hoh s GLU 102 CO 0.02 0.15 0.42 0.00 -1.33 0.00 0.00 175.26 174.52