#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hoh h ASP 3 N 7.18 0.42 -3.36 0.00 3.32 -1.61 -3.44 116.42 118.93 3hoh h ASP 3 Ca 0.38 -0.39 -0.49 0.00 0.02 0.00 0.00 57.03 56.55 3hoh h ASP 3 Cb 0.85 -0.13 -0.35 0.00 0.22 0.00 0.00 39.33 39.92 3hoh h ASP 3 CO 1.38 1.24 -0.80 -0.31 -1.72 0.00 0.00 179.24 179.03 3hoh s TYR 4 N -2.97 1.26 -0.34 4.55 2.02 -0.75 -4.89 117.35 116.23 3hoh s TYR 4 Ca -0.04 -0.49 -0.04 0.00 -0.37 0.00 0.00 57.07 56.12 3hoh s TYR 4 Cb 0.08 -1.00 0.06 0.00 -0.40 0.00 0.00 41.96 40.70 3hoh s TYR 4 CO 0.87 -0.32 0.09 0.99 -1.57 0.00 0.00 175.55 175.61 3hoh s THR 5 N 1.05 3.38 -0.59 -0.71 2.01 0.55 -0.96 115.64 120.38 3hoh s THR 5 Ca -0.08 -1.45 -0.08 0.00 0.31 0.00 0.00 61.69 60.39 3hoh s THR 5 Cb -0.14 -3.02 0.15 0.00 0.01 0.00 0.00 72.50 69.50 3hoh s THR 5 CO -0.01 -0.28 0.47 0.00 -0.69 0.00 0.00 174.62 174.11 3hoh n GLY 7 N 4.31 3.63 0.47 0.00 0.00 -1.26 -0.66 105.19 111.68 3hoh n GLY 7 Ca 0.01 -0.06 0.11 0.00 0.00 0.00 0.00 46.02 46.08 3hoh n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3hoh n SER 8 N 6.89 1.43 -4.87 1.61 3.41 -1.26 -4.86 113.62 115.97 3hoh n SER 8 Ca 0.00 -1.62 -0.37 0.00 -0.26 0.00 0.00 58.87 56.61 3hoh n SER 8 Cb 0.00 -0.07 -0.06 0.00 -0.26 0.00 0.00 64.21 63.82 3hoh n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 3hoh s ASN 9 N -1.66 6.50 -0.12 4.04 0.01 0.17 -5.09 114.94 118.79 3hoh s ASN 9 Ca 0.33 0.60 0.03 0.00 -0.71 0.00 0.00 52.86 53.11 3hoh s ASN 9 Cb 0.18 -2.12 0.01 0.00 0.41 0.00 0.00 41.25 39.73 3hoh s ASN 9 CO 0.27 0.38 -0.20 0.00 -1.51 0.00 0.00 177.10 176.05 3hoh s TYR 11 N 0.74 2.16 0.37 0.00 2.02 -0.13 -5.01 117.35 117.51 3hoh s TYR 11 Ca -0.10 -0.40 0.03 0.00 -0.37 0.00 0.00 57.07 56.24 3hoh s TYR 11 Cb -0.16 -1.25 -0.01 0.00 -0.40 0.00 0.00 41.96 40.14 3hoh s TYR 11 CO 0.01 0.19 0.55 -1.54 -1.57 0.00 0.00 175.55 173.19 3hoh s SER 12 N -1.53 5.98 0.46 2.29 1.04 -1.24 -1.50 113.70 119.20 3hoh s SER 12 Ca 0.11 0.10 0.12 0.00 0.48 0.00 0.00 55.95 56.76 3hoh s SER 12 Cb -0.10 -1.50 1.07 0.00 0.10 0.00 0.00 66.02 65.59 3hoh s SER 12 CO 0.03 -0.50 2.09 0.28 0.98 0.00 0.00 173.24 176.13 3hoh h SER 13 N 0.70 0.25 -0.16 7.02 0.02 -1.96 -1.29 113.55 118.13 3hoh h SER 13 Ca -0.47 -0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 60.36 3hoh h SER 13 Cb 1.25 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 63.72 3hoh h SER 13 CO 0.56 0.17 -0.29 -1.28 -1.14 0.00 0.00 176.83 174.85 3hoh h SER 14 N 0.29 0.66 -0.38 3.07 0.87 -1.96 -0.52 113.55 115.58 3hoh h SER 14 Ca 0.10 -0.25 -0.04 0.00 -1.23 0.00 0.00 61.79 60.36 3hoh h SER 14 Cb 0.05 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 61.82 3hoh h SER 14 CO -0.02 0.92 0.06 0.44 -0.53 0.00 0.00 176.83 177.70 3hoh h ASP 15 N 0.55 0.60 -0.52 6.23 3.32 -1.63 -1.95 116.42 123.03 3hoh h ASP 15 Ca 0.07 -0.26 -0.06 0.00 0.02 0.00 0.00 57.03 56.80 3hoh h ASP 15 Cb 0.78 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 40.15 3hoh h ASP 15 CO 0.06 0.70 0.07 0.58 -1.72 0.00 0.00 179.24 178.94 3hoh h VAL 16 N 0.47 1.25 -0.67 -1.35 2.07 -1.29 -2.05 116.25 114.68 3hoh h VAL 16 Ca 0.12 -0.96 -0.04 0.00 0.82 0.00 0.00 66.70 66.63 3hoh h VAL 16 Cb 0.36 0.87 -0.03 0.00 -1.52 0.00 0.00 31.29 30.97 3hoh h VAL 16 CO 0.01 0.34 0.25 -1.28 0.02 0.00 0.00 177.57 176.91 3hoh h SER 17 N 0.74 0.93 -0.34 0.57 0.87 -1.02 -0.09 113.55 115.21 3hoh h SER 17 Ca 0.16 -0.18 -0.08 0.00 -1.23 0.00 0.00 61.79 60.46 3hoh h SER 17 Cb 0.42 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 62.12 3hoh h SER 17 CO 0.01 0.86 -0.10 0.74 -0.53 0.00 0.00 176.83 177.81 3hoh h THR 18 N 0.95 1.28 -0.34 2.23 2.02 -1.28 -1.68 112.91 116.09 3hoh h THR 18 Ca 0.22 -1.17 -0.02 0.00 0.77 0.00 0.00 66.41 66.21 3hoh h THR 18 Cb 0.23 1.34 -0.02 0.00 -1.74 0.00 0.00 68.15 67.97 3hoh h THR 18 CO -0.02 0.38 0.14 0.00 0.37 0.00 0.00 175.52 176.39 3hoh h ALA 19 N 0.80 0.44 -0.77 6.16 0.00 -1.18 -2.72 119.26 121.99 3hoh h ALA 19 Ca 0.08 -0.13 0.01 0.00 0.00 0.00 0.00 54.91 54.87 3hoh h ALA 19 Cb 0.61 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.23 3hoh h ALA 19 CO 0.04 0.04 0.51 0.37 0.00 0.00 0.00 179.25 180.21 3hoh h GLN 20 N 0.40 1.00 -0.77 0.00 4.15 -0.96 -1.86 115.11 117.08 3hoh h GLN 20 Ca 0.11 -0.06 -0.04 0.00 0.77 0.00 0.00 58.65 59.43 3hoh h GLN 20 Cb 0.18 -0.23 -0.03 0.00 0.21 0.00 0.00 27.48 27.61 3hoh h GLN 20 CO -0.01 0.66 0.32 0.00 -1.93 0.00 0.00 178.83 177.87 3hoh h ALA 21 N 1.29 1.00 -0.38 3.38 0.00 -1.21 -0.57 119.26 122.76 3hoh h ALA 21 Ca 0.28 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 3hoh h ALA 21 Cb -0.11 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.37 3hoh h ALA 21 CO -0.07 0.61 0.10 0.00 0.00 0.00 0.00 179.25 179.90 3hoh h ALA 22 N 1.16 0.50 -0.44 0.00 0.00 -1.17 -1.52 119.26 117.79 3hoh h ALA 22 Ca 0.26 -0.18 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 3hoh h ALA 22 Cb 0.20 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 3hoh h ALA 22 CO -0.02 0.17 -0.08 0.78 0.00 0.00 0.00 179.25 180.10 3hoh h GLY 23 N 0.47 0.90 1.65 0.00 0.00 -1.13 -2.76 103.07 102.20 3hoh h GLY 23 Ca 0.12 -0.72 -0.08 0.00 0.00 0.00 0.00 47.33 46.65 3hoh h GLY 23 CO -0.00 0.66 -0.18 -1.82 0.00 0.00 0.00 176.54 175.20 3hoh h TYR 24 N 0.67 0.46 -0.23 5.60 3.20 -1.04 -1.86 116.97 123.77 3hoh h TYR 24 Ca 0.12 -0.08 -0.01 0.00 3.14 0.00 0.00 58.73 61.90 3hoh h TYR 24 Cb 0.60 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.74 3hoh h TYR 24 CO 0.05 0.58 0.12 -0.22 -1.64 0.00 0.00 178.16 177.05 3hoh h LYS 25 N 0.38 0.32 -0.59 1.82 1.63 -1.13 -0.38 116.57 118.63 3hoh h LYS 25 Ca 0.07 -0.04 -0.07 0.00 -0.85 0.00 0.00 60.65 59.76 3hoh h LYS 25 Cb 0.54 -0.06 -0.03 0.00 -0.60 0.00 0.00 32.23 32.08 3hoh h LYS 25 CO 0.04 0.30 0.10 -0.07 -3.45 0.00 0.00 179.45 176.37 3hoh h LEU 26 N 0.25 0.90 -1.00 5.20 3.38 -1.32 -1.75 115.31 120.97 3hoh h LEU 26 Ca 0.08 -0.19 -0.02 0.00 0.09 0.00 0.00 57.88 57.84 3hoh h LEU 26 Cb 0.08 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.55 3hoh h LEU 26 CO -0.01 0.90 0.45 -0.74 0.09 0.00 0.00 178.44 179.12 3hoh h HIS 27 N 0.90 1.13 -0.35 1.13 2.76 -0.93 -0.23 115.15 119.55 3hoh h HIS 27 Ca 0.18 -0.03 -0.16 0.00 -2.20 0.00 0.00 60.37 58.17 3hoh h HIS 27 Cb 0.38 -0.36 -0.01 0.00 1.55 0.00 0.00 27.41 28.97 3hoh h HIS 27 CO 0.02 0.78 -0.39 0.93 -1.30 0.00 0.00 177.93 177.97 3hoh h GLU 28 N 1.15 0.86 0.00 5.26 5.08 -0.71 -2.81 114.58 123.42 3hoh h GLU 28 Ca 0.29 -0.46 0.00 0.00 -1.00 0.00 0.00 59.36 58.19 3hoh h GLU 28 Cb 0.03 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.30 3hoh h GLU 28 CO -0.05 1.10 0.00 -0.25 -1.00 0.00 0.00 179.01 178.81 3hoh n ASP 29 N -4.05 0.00 -1.69 1.42 8.00 -0.69 -4.90 116.55 114.64 3hoh n ASP 29 Ca -0.02 0.01 -0.13 0.00 0.71 0.00 0.00 54.79 55.35 3hoh n ASP 29 Cb 0.54 -0.33 0.01 0.00 -0.02 0.00 0.00 41.12 41.32 3hoh n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3hoh n GLY 30 N 1.13 -0.13 3.61 0.44 0.00 -0.26 -5.02 105.19 104.97 3hoh n GLY 30 Ca 0.12 -0.29 -0.23 0.00 0.00 0.00 0.00 46.02 45.62 3hoh n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3hoh s GLU 31 N -4.90 2.19 0.06 1.61 2.02 -0.27 -5.03 118.70 114.38 3hoh s GLU 31 Ca 0.08 -1.47 -0.00 0.00 0.02 0.00 0.00 54.97 53.60 3hoh s GLU 31 Cb -0.03 -2.10 -0.04 0.00 0.10 0.00 0.00 34.13 32.06 3hoh s GLU 31 CO 0.10 0.36 -0.04 0.95 0.02 0.00 0.00 175.26 176.64 3hoh s THR 32 N -2.34 0.35 0.08 3.63 -4.23 -1.26 -4.38 115.64 107.49 3hoh s THR 32 Ca 0.31 -1.69 -0.01 0.00 -1.18 0.00 0.00 61.69 59.11 3hoh s THR 32 Cb -0.06 -1.36 -0.04 0.00 1.34 0.00 0.00 72.50 72.38 3hoh s THR 32 CO 0.19 -0.87 0.01 0.68 -0.54 0.00 0.00 174.62 174.08 3hoh s VAL 33 N -3.41 0.17 0.00 2.29 -7.23 0.28 -4.87 120.40 107.62 3hoh s VAL 33 Ca 0.05 -1.84 0.00 0.00 -1.81 0.00 0.00 61.98 58.37 3hoh s VAL 33 Cb 0.04 -1.72 0.00 0.00 0.56 0.00 0.00 36.38 35.27 3hoh s VAL 33 CO -0.07 -0.79 0.00 0.61 -0.31 0.00 0.00 175.10 174.54 3hoh n GLY 34 N 0.03 -1.50 0.26 2.32 0.00 -1.25 -0.47 105.19 104.57 3hoh n GLY 34 Ca -0.11 -1.56 0.05 0.00 0.00 0.00 0.00 46.02 44.41 3hoh n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 3hoh h SER 35 N 0.00 0.16 -0.49 1.61 4.64 -1.85 -2.22 113.55 115.39 3hoh h SER 35 Ca 0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 3hoh h SER 35 Cb 0.00 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.05 3hoh h SER 35 CO 0.00 0.19 0.00 0.59 -0.87 0.00 0.00 176.83 176.74 3hoh n ASN 36 N -4.43 2.84 -3.25 4.97 4.13 -1.26 -4.99 115.26 113.28 3hoh n ASN 36 Ca -0.01 -2.06 -0.07 0.00 1.68 0.00 0.00 54.58 54.12 3hoh n ASN 36 Cb 0.15 -0.36 0.00 0.00 -1.54 0.00 0.00 39.78 38.03 3hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 3hoh n SER 37 N 0.92 -7.04 -4.87 6.41 7.64 -0.84 -4.85 113.62 110.99 3hoh n SER 37 Ca 0.17 -0.29 -0.35 0.00 1.01 0.00 0.00 58.87 59.41 3hoh n SER 37 Cb 0.47 -4.36 -0.05 0.00 -1.01 0.00 0.00 64.21 59.25 3hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3hoh s TYR 38 N -2.98 3.59 0.35 1.43 2.02 0.38 -3.49 117.35 118.66 3hoh s TYR 38 Ca 0.01 0.70 -0.21 0.00 -0.37 0.00 0.00 57.07 57.21 3hoh s TYR 38 Cb -0.00 -2.09 -0.10 0.00 -0.40 0.00 0.00 41.96 39.37 3hoh s TYR 38 CO 0.79 0.58 0.87 -1.25 -1.57 0.00 0.00 175.55 174.97 3hoh s PRO 39 N -1.74 4.26 0.20 -1.71 0.04 -1.26 -0.56 135.00 134.23 3hoh s PRO 39 Ca 0.29 1.03 0.02 0.00 0.04 0.00 0.00 61.00 62.38 3hoh s PRO 39 Cb -0.14 -2.48 -0.05 0.00 0.04 0.00 0.00 34.50 31.87 3hoh s PRO 39 CO 0.16 0.14 0.02 -3.38 0.04 0.00 0.00 177.00 173.99 3hoh s HIS 40 N -1.91 1.32 0.19 0.56 -3.43 -1.16 -4.93 115.29 105.93 3hoh s HIS 40 Ca 0.55 -1.04 -0.33 0.00 -0.80 0.00 0.00 55.06 53.44 3hoh s HIS 40 Cb -0.13 -0.75 -0.14 0.00 -1.43 0.00 0.00 32.58 30.13 3hoh s HIS 40 CO 0.18 -0.22 1.51 1.17 -2.00 0.00 0.00 174.74 175.38 3hoh n LYS 41 N -0.31 2.08 -3.71 -0.38 3.00 -1.26 -1.22 118.16 116.36 3hoh n LYS 41 Ca -0.05 0.75 -0.38 0.00 -0.00 0.00 0.00 58.31 58.62 3hoh n LYS 41 Cb 0.64 -2.47 -0.12 0.00 0.00 0.00 0.00 35.03 33.08 3hoh n LYS 41 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.40 176.93 3hoh s TYR 42 N 0.54 3.20 -0.60 5.64 5.04 -0.43 -4.71 117.35 126.02 3hoh s TYR 42 Ca 0.75 -1.02 0.25 0.00 -2.44 0.00 0.00 57.07 54.61 3hoh s TYR 42 Cb -0.68 -2.31 0.88 0.00 0.35 0.00 0.00 41.96 40.20 3hoh s TYR 42 CO 0.42 -0.61 1.75 -0.91 -1.34 0.00 0.00 175.55 174.87 3hoh h ASN 43 N 8.29 0.00 -5.11 4.32 2.35 -1.94 -3.38 115.58 120.12 3hoh h ASN 43 Ca -0.28 0.00 -0.29 0.00 -0.55 0.00 0.00 56.30 55.17 3hoh h ASN 43 Cb 1.11 0.00 0.14 0.00 0.05 0.00 0.00 38.32 39.62 3hoh h ASN 43 CO 0.62 0.00 -0.64 -3.20 -1.65 0.00 0.00 177.43 172.56 3hoh n ASN 44 N -2.30 -2.84 0.19 5.81 5.15 -1.26 -4.91 115.26 115.10 3hoh n ASN 44 Ca 0.04 -0.51 0.04 0.00 -0.60 0.00 0.00 54.58 53.55 3hoh n ASN 44 Cb 0.35 -4.42 0.45 0.00 -0.53 0.00 0.00 39.78 35.63 3hoh n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 3hoh h TYR 45 N -1.77 0.08 0.00 1.20 0.05 -2.01 -1.78 116.97 112.74 3hoh h TYR 45 Ca -0.50 -0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.26 3hoh h TYR 45 Cb 1.29 -0.02 -0.00 0.00 1.01 0.00 0.00 36.73 39.01 3hoh h TYR 45 CO 0.39 0.26 -0.08 0.93 -1.05 0.00 0.00 178.16 178.60 3hoh h GLU 46 N 0.07 0.00 -2.87 4.88 3.07 -1.94 -3.47 114.58 114.32 3hoh h GLU 46 Ca 0.01 0.00 -0.14 0.00 -0.50 0.00 0.00 59.36 58.74 3hoh h GLU 46 Cb 0.36 0.00 0.05 0.00 -0.84 0.00 0.00 28.75 28.33 3hoh h GLU 46 CO 0.02 0.08 -0.25 0.41 -1.40 0.00 0.00 179.01 177.88 3hoh n GLY 47 N -0.66 0.36 3.77 -3.84 0.00 -0.67 -5.01 105.19 99.14 3hoh n GLY 47 Ca -0.02 -0.33 -0.39 0.00 0.00 0.00 0.00 46.02 45.28 3hoh n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3hoh s PHE 48 N -3.12 3.29 -1.02 1.61 0.08 -1.26 -4.96 117.98 112.60 3hoh s PHE 48 Ca 0.16 1.60 -0.18 0.00 0.12 0.00 0.00 56.93 58.63 3hoh s PHE 48 Cb -0.07 -3.36 0.12 0.00 -0.57 0.00 0.00 43.02 39.15 3hoh s PHE 48 CO 0.26 -1.00 1.27 0.34 -0.10 0.00 0.00 175.22 175.99 3hoh s ASP 49 N -0.99 6.71 0.29 1.36 2.15 -1.26 -5.01 116.67 119.92 3hoh s ASP 49 Ca 0.51 -2.17 -0.20 0.00 0.43 0.00 0.00 52.55 51.12 3hoh s ASP 49 Cb -0.31 -2.44 -0.09 0.00 -0.30 0.00 0.00 42.92 39.78 3hoh s ASP 49 CO 0.40 -1.07 0.79 -0.36 -0.17 0.00 0.00 175.17 174.76 3hoh s PHE 50 N 2.89 3.54 -0.99 -5.34 0.08 -1.26 -4.99 117.98 111.92 3hoh s PHE 50 Ca 0.38 1.44 0.27 0.00 0.12 0.00 0.00 56.93 59.14 3hoh s PHE 50 Cb -0.03 -2.68 0.80 0.00 -0.57 0.00 0.00 43.02 40.54 3hoh s PHE 50 CO -0.07 0.20 1.62 0.43 -0.10 0.00 0.00 175.22 177.30 3hoh n SER 51 N 0.24 0.31 -4.53 1.36 7.64 -1.26 -4.85 113.62 112.52 3hoh n SER 51 Ca 0.01 0.06 -0.25 0.00 1.01 0.00 0.00 58.87 59.71 3hoh n SER 51 Cb 0.52 -0.06 -0.09 0.00 -1.01 0.00 0.00 64.21 63.57 3hoh n SER 51 CO 0.00 0.00 0.00 0.68 -3.01 0.00 0.00 175.04 172.71 3hoh s VAL 52 N -3.00 2.85 0.49 0.44 -7.23 -1.26 -5.14 120.40 107.55 3hoh s VAL 52 Ca 0.12 -2.07 -0.08 0.00 -1.81 0.00 0.00 61.98 58.14 3hoh s VAL 52 Cb 0.18 -2.47 -0.05 0.00 0.56 0.00 0.00 36.38 34.60 3hoh s VAL 52 CO 0.63 -0.29 0.84 -0.94 -0.31 0.00 0.00 175.10 175.04 3hoh s SER 53 N -3.28 6.34 0.91 4.85 1.04 -1.26 -5.03 113.70 117.27 3hoh s SER 53 Ca 0.28 1.12 -0.14 0.00 0.48 0.00 0.00 55.95 57.69 3hoh s SER 53 Cb -0.07 -2.33 0.15 0.00 0.10 0.00 0.00 66.02 63.87 3hoh s SER 53 CO 0.15 -0.59 1.22 -0.94 0.98 0.00 0.00 173.24 174.06 3hoh s SER 54 N -3.81 3.55 0.62 7.02 1.04 -1.26 -4.68 113.70 116.18 3hoh s SER 54 Ca 0.51 0.63 -0.16 0.00 0.48 0.00 0.00 55.95 57.40 3hoh s SER 54 Cb -0.10 -0.96 -0.02 0.00 0.10 0.00 0.00 66.02 65.04 3hoh s SER 54 CO 0.42 -2.49 1.11 -2.16 0.98 0.00 0.00 173.24 171.10 3hoh s PRO 55 N -5.62 3.00 0.19 4.02 0.04 -1.26 -4.85 135.00 130.53 3hoh s PRO 55 Ca 0.67 1.41 0.07 0.00 0.04 0.00 0.00 61.00 63.19 3hoh s PRO 55 Cb -0.09 -1.98 -0.04 0.00 0.04 0.00 0.00 34.50 32.43 3hoh s PRO 55 CO 0.52 -1.09 0.05 0.71 0.04 0.00 0.00 177.00 177.22 3hoh s TYR 56 N -2.24 2.92 -0.00 0.56 2.02 -1.26 -3.42 117.35 115.92 3hoh s TYR 56 Ca 0.68 -0.12 0.01 0.00 -0.37 0.00 0.00 57.07 57.27 3hoh s TYR 56 Cb -0.20 -1.38 -0.00 0.00 -0.40 0.00 0.00 41.96 39.97 3hoh s TYR 56 CO 0.38 0.53 -0.05 0.71 -1.57 0.00 0.00 175.55 175.55 3hoh s TYR 57 N -1.87 0.42 0.01 2.71 2.02 0.34 -1.32 117.35 119.67 3hoh s TYR 57 Ca 0.29 -0.08 0.01 0.00 -0.37 0.00 0.00 57.07 56.92 3hoh s TYR 57 Cb -0.09 -0.27 -0.04 0.00 -0.40 0.00 0.00 41.96 41.16 3hoh s TYR 57 CO 0.21 -0.01 0.05 -1.83 -1.57 0.00 0.00 175.55 172.40 3hoh s GLU 58 N -0.12 2.93 -0.11 -0.62 -1.05 -0.36 -1.65 118.70 117.73 3hoh s GLU 58 Ca 0.02 -0.56 -0.08 0.00 -0.15 0.00 0.00 54.97 54.19 3hoh s GLU 58 Cb -0.02 -2.77 0.04 0.00 -0.44 0.00 0.00 34.13 30.94 3hoh s GLU 58 CO -0.00 0.63 0.28 -0.46 0.95 0.00 0.00 175.26 176.65 3hoh s TRP 59 N -1.18 -0.35 0.40 4.83 -0.11 -0.66 -2.96 118.94 118.92 3hoh s TRP 59 Ca 0.22 0.82 -0.26 0.00 1.22 0.00 0.00 56.10 58.10 3hoh s TRP 59 Cb -0.12 0.10 -0.09 0.00 -1.50 0.00 0.00 33.47 31.87 3hoh s TRP 59 CO 0.14 -0.20 1.27 -2.14 -4.62 0.00 0.00 176.95 171.39 3hoh s PRO 60 N 0.72 4.01 -0.12 5.86 0.02 -1.26 -0.22 135.00 144.02 3hoh s PRO 60 Ca -0.05 2.08 0.03 0.00 0.02 0.00 0.00 61.00 63.08 3hoh s PRO 60 Cb -0.06 -2.76 0.01 0.00 0.02 0.00 0.00 34.50 31.71 3hoh s PRO 60 CO -0.05 -0.43 -0.21 -1.50 -0.33 0.00 0.00 177.00 174.49 3hoh s ILE 61 N -1.29 1.89 -0.13 2.83 2.07 -0.86 -4.57 121.20 121.14 3hoh s ILE 61 Ca 0.56 -0.90 -0.11 0.00 -1.41 0.00 0.00 60.65 58.80 3hoh s ILE 61 Cb -0.36 -1.67 -0.05 0.00 0.13 0.00 0.00 42.46 40.51 3hoh s ILE 61 CO 0.46 0.52 0.22 -0.76 -1.91 0.00 0.00 174.94 173.48 3hoh s LEU 62 N 0.68 4.31 0.62 8.50 1.43 -1.26 -4.50 118.68 128.47 3hoh s LEU 62 Ca -0.11 0.49 0.40 0.00 -1.03 0.00 0.00 54.13 53.88 3hoh s LEU 62 Cb -0.16 -2.24 2.06 0.00 0.03 0.00 0.00 46.19 45.88 3hoh s LEU 62 CO 0.02 0.25 2.25 0.77 0.23 0.00 0.00 176.35 179.87 3hoh h SER 63 N 5.86 0.00 1.24 2.29 4.64 -1.97 -1.74 113.55 123.87 3hoh h SER 63 Ca -0.47 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 60.82 3hoh h SER 63 Cb 1.19 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.28 3hoh h SER 63 CO 0.68 0.01 -0.14 0.77 -0.87 0.00 0.00 176.83 177.28 3hoh h SER 64 N 0.00 0.00 0.00 4.97 4.64 -2.00 -3.47 113.55 117.70 3hoh h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3hoh h SER 64 Cb 0.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.25 3hoh h SER 64 CO 0.00 0.14 0.00 0.61 -0.87 0.00 0.00 176.83 176.71 3hoh n GLY 65 N 0.43 0.33 3.79 -0.77 0.00 -0.65 -5.07 105.19 103.25 3hoh n GLY 65 Ca 0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.69 3hoh n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3hoh s ASP 66 N -1.93 6.41 0.15 1.61 1.01 -1.26 -4.99 116.67 117.66 3hoh s ASP 66 Ca 0.00 1.96 -0.25 0.00 0.71 0.00 0.00 52.55 54.97 3hoh s ASP 66 Cb 0.00 -2.57 -0.08 0.00 1.01 0.00 0.00 42.92 41.29 3hoh s ASP 66 CO 0.00 -0.73 0.77 -0.69 0.21 0.00 0.00 175.17 174.72 3hoh s VAL 67 N -1.91 4.43 0.26 -1.27 1.01 -1.26 -4.15 120.40 117.52 3hoh s VAL 67 Ca 0.65 1.68 -0.30 0.00 0.00 0.00 0.00 61.98 64.01 3hoh s VAL 67 Cb -0.18 -4.13 -0.11 0.00 0.00 0.00 0.00 36.38 31.97 3hoh s VAL 67 CO 0.22 0.51 1.53 -0.47 0.00 0.00 0.00 175.10 176.89 3hoh s TYR 68 N -1.01 2.89 -0.02 5.22 5.04 -1.26 -4.92 117.35 123.29 3hoh s TYR 68 Ca 0.36 0.85 0.03 0.00 -2.44 0.00 0.00 57.07 55.87 3hoh s TYR 68 Cb -0.23 -3.96 0.05 0.00 0.35 0.00 0.00 41.96 38.18 3hoh s TYR 68 CO 0.26 -3.23 0.97 -1.13 -1.34 0.00 0.00 175.55 171.07 3hoh n SER 69 N 2.47 0.49 0.00 4.32 3.41 -1.26 -5.00 113.62 118.05 3hoh n SER 69 Ca 0.08 -2.07 0.00 0.00 -0.26 0.00 0.00 58.87 56.62 3hoh n SER 69 Cb 0.39 -0.21 0.00 0.00 -0.26 0.00 0.00 64.21 64.13 3hoh n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3hoh n GLY 70 N -0.28 1.07 0.00 5.00 0.00 -1.26 -4.74 105.19 104.98 3hoh n GLY 70 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 3hoh n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hoh n GLY 71 N -0.21 1.05 3.68 -0.02 0.00 -1.26 -3.84 105.19 104.58 3hoh n GLY 71 Ca 0.00 -1.53 -0.42 0.00 0.00 0.00 0.00 46.02 44.06 3hoh n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3hoh s SER 72 N -1.00 6.86 0.38 1.61 0.15 -1.26 -4.74 113.70 115.70 3hoh s SER 72 Ca 0.00 2.03 0.15 0.00 0.70 0.00 0.00 55.95 58.83 3hoh s SER 72 Cb 0.00 -2.55 0.75 0.00 -1.71 0.00 0.00 66.02 62.51 3hoh s SER 72 CO 0.00 -0.74 1.81 1.55 1.20 0.00 0.00 173.24 177.06 3hoh h PRO 73 N 8.10 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 140.18 3hoh h PRO 73 Ca -0.36 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.77 3hoh h PRO 73 Cb 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 3hoh h PRO 73 CO 0.92 0.37 0.00 0.41 -0.23 0.00 0.00 178.00 179.47 3hoh n GLY 74 N -0.30 -1.67 0.03 1.56 0.00 -1.26 -4.45 105.19 99.10 3hoh n GLY 74 Ca -0.02 -1.30 0.11 0.00 0.00 0.00 0.00 46.02 44.82 3hoh n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hoh n ALA 75 N 0.32 3.36 -2.79 4.61 0.00 -1.26 -4.97 120.51 119.78 3hoh n ALA 75 Ca 0.00 -0.42 -0.36 0.00 0.00 0.00 0.00 53.44 52.66 3hoh n ALA 75 Cb 0.00 -0.94 -0.06 0.00 0.00 0.00 0.00 19.45 18.46 3hoh n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3hoh s ASP 76 N -4.04 6.48 0.02 0.00 1.01 -1.26 -1.03 116.67 117.85 3hoh s ASP 76 Ca 0.02 0.55 0.01 0.00 0.71 0.00 0.00 52.55 53.84 3hoh s ASP 76 Cb 0.14 -2.09 -0.02 0.00 1.01 0.00 0.00 42.92 41.96 3hoh s ASP 76 CO 0.82 0.32 -0.04 -0.13 0.21 0.00 0.00 175.17 176.35 3hoh s ARG 77 N -1.41 0.33 -0.09 8.23 1.81 0.12 -2.03 118.95 125.90 3hoh s ARG 77 Ca 0.22 -0.50 -0.02 0.00 -1.72 0.00 0.00 55.73 53.71 3hoh s ARG 77 Cb -0.13 -0.08 -0.03 0.00 -0.45 0.00 0.00 34.95 34.26 3hoh s ARG 77 CO 0.11 0.00 -0.01 0.14 -0.68 0.00 0.00 175.30 174.87 3hoh s VAL 78 N -1.04 4.23 -0.18 3.52 -7.23 0.70 -0.84 120.40 119.55 3hoh s VAL 78 Ca -0.10 -0.27 -0.02 0.00 -1.81 0.00 0.00 61.98 59.78 3hoh s VAL 78 Cb -0.07 -2.78 -0.01 0.00 0.56 0.00 0.00 36.38 34.08 3hoh s VAL 78 CO -0.00 0.59 -0.10 -0.69 -0.31 0.00 0.00 175.10 174.59 3hoh s VAL 79 N -0.75 3.06 0.21 1.32 1.01 0.58 -1.64 120.40 124.19 3hoh s VAL 79 Ca 0.12 -0.62 0.05 0.00 0.00 0.00 0.00 61.98 61.52 3hoh s VAL 79 Cb -0.12 -2.34 -0.05 0.00 0.00 0.00 0.00 36.38 33.88 3hoh s VAL 79 CO 0.02 0.48 -0.05 0.72 0.00 0.00 0.00 175.10 176.27 3hoh s PHE 80 N 1.02 1.53 0.03 5.22 -0.12 -0.66 -0.15 117.98 124.85 3hoh s PHE 80 Ca -0.01 -0.81 0.00 0.00 -0.05 0.00 0.00 56.93 56.06 3hoh s PHE 80 Cb -0.15 -0.83 0.00 0.00 -0.63 0.00 0.00 43.02 41.41 3hoh s PHE 80 CO -0.01 0.07 0.03 0.27 -0.05 0.00 0.00 175.22 175.53 3hoh n ASN 81 N -0.36 0.89 0.09 1.98 0.23 -0.74 -0.50 115.26 116.84 3hoh n ASN 81 Ca -0.07 -1.10 0.08 0.00 -0.53 0.00 0.00 54.58 52.96 3hoh n ASN 81 Cb 0.62 -0.01 0.54 0.00 -2.08 0.00 0.00 39.78 38.86 3hoh n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 3hoh h GLU 82 N 0.00 0.27 -0.48 -3.83 4.57 -1.83 -1.88 114.58 111.39 3hoh h GLU 82 Ca -0.02 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.14 3hoh h GLU 82 Cb 0.07 -0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.60 3hoh h GLU 82 CO 0.03 0.18 0.00 0.09 -1.18 0.00 0.00 179.01 178.13 3hoh n ASN 83 N -4.49 2.55 -2.47 1.04 5.03 -1.26 -4.91 115.26 110.74 3hoh n ASN 83 Ca 0.02 -2.08 -0.18 0.00 0.87 0.00 0.00 54.58 53.21 3hoh n ASN 83 Cb 0.17 -0.34 0.03 0.00 -1.02 0.00 0.00 39.78 38.62 3hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 3hoh n ASN 84 N 0.71 -5.25 -4.78 6.41 5.15 -0.71 -5.00 115.26 111.80 3hoh n ASN 84 Ca 0.15 -0.24 -0.37 0.00 -0.60 0.00 0.00 54.58 53.53 3hoh n ASN 84 Cb 0.43 -4.08 -0.07 0.00 -0.53 0.00 0.00 39.78 35.53 3hoh n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 3hoh s GLN 85 N -5.48 4.02 -0.19 1.20 -0.21 -1.26 -4.88 119.66 112.87 3hoh s GLN 85 Ca 0.25 0.06 -0.29 0.00 0.02 0.00 0.00 55.36 55.40 3hoh s GLN 85 Cb -0.11 -3.34 -0.02 0.00 1.00 0.00 0.00 33.01 30.54 3hoh s GLN 85 CO 0.31 0.43 1.40 -1.17 -2.12 0.00 0.00 175.29 174.14 3hoh s LEU 86 N -0.11 4.08 -0.11 2.90 2.96 -1.26 -1.79 118.68 125.35 3hoh s LEU 86 Ca 0.16 1.66 -0.19 0.00 -0.22 0.00 0.00 54.13 55.54 3hoh s LEU 86 Cb -0.13 -3.54 -0.27 0.00 0.50 0.00 0.00 46.19 42.75 3hoh s LEU 86 CO 0.05 -0.95 0.61 0.00 -1.32 0.00 0.00 176.35 174.73 3hoh h ALA 87 N 9.15 0.11 0.00 5.97 0.00 -0.88 -3.46 119.26 130.15 3hoh h ALA 87 Ca -0.30 -0.96 0.00 0.00 0.00 0.00 0.00 54.91 53.65 3hoh h ALA 87 Cb 1.12 0.38 0.00 0.00 0.00 0.00 0.00 17.79 19.29 3hoh h ALA 87 CO 0.99 0.64 0.00 0.41 0.00 0.00 0.00 179.25 181.29 3hoh n GLY 88 N 1.68 -1.62 2.99 0.00 0.00 -1.01 -4.71 105.19 102.53 3hoh n GLY 88 Ca -0.22 -1.08 -0.28 0.00 0.00 0.00 0.00 46.02 44.43 3hoh n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3hoh s VAL 89 N -2.19 1.37 0.32 1.61 1.01 -1.26 -0.30 120.40 120.95 3hoh s VAL 89 Ca 0.00 -0.53 0.07 0.00 0.00 0.00 0.00 61.98 61.52 3hoh s VAL 89 Cb 0.00 -1.30 -0.06 0.00 0.00 0.00 0.00 36.38 35.02 3hoh s VAL 89 CO 0.00 0.42 -0.04 0.27 0.00 0.00 0.00 175.10 175.75 3hoh s ILE 90 N 1.39 1.76 0.03 2.22 -4.36 -0.02 -1.46 121.20 120.76 3hoh s ILE 90 Ca 0.01 -2.11 -0.17 0.00 -0.26 0.00 0.00 60.65 58.12 3hoh s ILE 90 Cb -0.13 -2.62 0.03 0.00 1.25 0.00 0.00 42.46 40.99 3hoh s ILE 90 CO -0.07 -0.19 0.39 0.28 0.24 0.00 0.00 174.94 175.58 3hoh s THR 91 N -2.92 0.06 -0.48 8.37 -1.32 -0.34 -0.70 115.64 118.32 3hoh s THR 91 Ca 0.32 -0.48 0.24 0.00 -1.21 0.00 0.00 61.69 60.56 3hoh s THR 91 Cb 0.05 -0.89 0.27 0.00 -1.51 0.00 0.00 72.50 70.42 3hoh s THR 91 CO 0.14 -0.26 1.55 0.45 -2.21 0.00 0.00 174.62 174.29 3hoh h HIS 92 N 3.20 0.00 -2.66 9.09 3.86 -1.31 -1.42 115.15 125.92 3hoh h HIS 92 Ca -0.31 0.00 -0.52 0.00 -1.16 0.00 0.00 60.37 58.38 3hoh h HIS 92 Cb 1.20 0.00 0.05 0.00 1.06 0.00 0.00 27.41 29.71 3hoh h HIS 92 CO 0.44 0.00 1.02 -0.65 0.86 0.00 0.00 177.93 179.59 3hoh s GLN 93 N -3.21 4.15 0.00 2.45 -0.21 -1.26 -1.69 119.66 119.89 3hoh s GLN 93 Ca 0.07 2.53 0.00 0.00 0.02 0.00 0.00 55.36 57.97 3hoh s GLN 93 Cb 0.07 -3.30 0.00 0.00 1.00 0.00 0.00 33.01 30.78 3hoh s GLN 93 CO 0.68 -0.75 0.00 0.41 -2.12 0.00 0.00 175.29 173.51 3hoh n GLY 94 N 4.01 1.26 3.98 3.09 0.00 -1.26 -4.74 105.19 111.53 3hoh n GLY 94 Ca 0.16 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.98 3hoh n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hoh s ALA 95 N -3.81 4.06 0.19 4.61 0.00 -0.68 -5.01 121.76 121.11 3hoh s ALA 95 Ca 0.00 -1.32 -0.08 0.00 0.00 0.00 0.00 51.96 50.56 3hoh s ALA 95 Cb 0.00 -1.72 -0.07 0.00 0.00 0.00 0.00 23.12 21.34 3hoh s ALA 95 CO 0.00 0.11 0.48 0.45 0.00 0.00 0.00 175.76 176.80 3hoh s SER 96 N -4.07 6.59 0.53 0.00 0.15 -1.26 -4.91 113.70 110.73 3hoh s SER 96 Ca 0.39 0.81 0.00 0.00 0.70 0.00 0.00 55.95 57.85 3hoh s SER 96 Cb -0.09 -2.18 0.00 0.00 -1.71 0.00 0.00 66.02 62.04 3hoh s SER 96 CO 0.30 -0.00 0.00 0.61 1.20 0.00 0.00 173.24 175.35 3hoh n GLY 97 N 0.06 2.60 2.05 9.45 0.00 -1.26 -1.33 105.19 116.77 3hoh n GLY 97 Ca -0.01 -0.09 -0.09 0.00 0.00 0.00 0.00 46.02 45.83 3hoh n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3hoh n ASN 98 N 1.39 4.68 -4.84 1.61 3.02 -1.26 -4.97 115.26 114.89 3hoh n ASN 98 Ca 0.00 -3.27 -0.26 0.00 -0.03 0.00 0.00 54.58 51.02 3hoh n ASN 98 Cb 0.00 -0.76 0.08 0.00 -0.61 0.00 0.00 39.78 38.49 3hoh n ASN 98 CO 0.00 0.00 0.00 0.20 -2.62 0.00 0.00 177.26 174.84 3hoh s ASN 99 N -1.02 4.61 0.19 6.41 0.02 -0.44 -5.08 114.94 119.62 3hoh s ASN 99 Ca 0.55 0.42 0.10 0.00 -1.02 0.00 0.00 52.86 52.91 3hoh s ASN 99 Cb 0.44 -0.98 -0.04 0.00 0.02 0.00 0.00 41.25 40.68 3hoh s ASN 99 CO 0.13 -1.74 -0.20 -0.36 0.02 0.00 0.00 177.10 174.95 3hoh s PHE 100 N -3.33 2.00 0.07 2.20 0.08 -1.26 -4.49 117.98 113.25 3hoh s PHE 100 Ca 0.62 -0.43 0.04 0.00 0.12 0.00 0.00 56.93 57.28 3hoh s PHE 100 Cb -0.10 -0.97 -0.03 0.00 -0.57 0.00 0.00 43.02 41.35 3hoh s PHE 100 CO 0.46 0.43 -0.11 0.14 -0.10 0.00 0.00 175.22 176.03 3hoh s VAL 101 N -2.08 0.90 0.43 -0.44 -7.23 -0.53 -4.95 120.40 106.50 3hoh s VAL 101 Ca 0.19 -1.30 -0.22 0.00 -1.81 0.00 0.00 61.98 58.85 3hoh s VAL 101 Cb -0.06 -0.98 -0.09 0.00 0.56 0.00 0.00 36.38 35.81 3hoh s VAL 101 CO 0.09 -0.33 1.02 -1.83 -0.31 0.00 0.00 175.10 173.73 3hoh s GLU 102 N -1.88 4.05 0.36 4.82 1.03 -1.26 -1.19 118.70 124.62 3hoh s GLU 102 Ca -0.03 1.38 -0.17 0.00 0.03 0.00 0.00 54.97 56.18 3hoh s GLU 102 Cb -0.09 -2.32 -0.10 0.00 -0.80 0.00 0.00 34.13 30.83 3hoh s GLU 102 CO 0.01 -0.22 0.81 0.00 -1.33 0.00 0.00 175.26 174.54