#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 -1.33 0.00 -3.31 0.00 3.32 -1.77 -3.43 116.42 109.90 3hoh h ASP 3 Ca -0.49 0.00 -0.46 0.00 0.02 0.00 0.00 57.03 56.10 3hoh h ASP 3 Cb 1.27 0.00 -0.36 0.00 0.22 0.00 0.00 39.33 40.46 3hoh h ASP 3 CO 0.39 0.73 -0.78 -0.31 -1.72 0.00 0.00 179.24 177.55 3hoh s TYR 4 N -3.27 1.00 -0.33 4.55 2.02 -0.53 -4.91 117.35 115.87 3hoh s TYR 4 Ca -0.00 -0.37 -0.04 0.00 -0.37 0.00 0.00 57.07 56.28 3hoh s TYR 4 Cb 0.11 -0.91 0.05 0.00 -0.40 0.00 0.00 41.96 40.81 3hoh s TYR 4 CO 0.78 -0.34 0.07 0.99 -1.57 0.00 0.00 175.55 175.48 3hoh s THR 5 N 1.47 3.45 -0.57 -0.71 2.01 0.18 -0.90 115.64 120.56 3hoh s THR 5 Ca -0.02 -1.29 -0.08 0.00 0.31 0.00 0.00 61.69 60.61 3hoh s THR 5 Cb -0.13 -2.99 0.15 0.00 0.01 0.00 0.00 72.50 69.53 3hoh s THR 5 CO -0.04 -0.19 0.44 0.00 -0.69 0.00 0.00 174.62 174.15 3hoh n GLY 7 N 4.37 4.33 0.51 0.00 0.00 -1.26 -0.44 105.19 112.70 3hoh n GLY 7 Ca 0.00 0.13 0.14 0.00 0.00 0.00 0.00 46.02 46.29 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 8.91 1.63 -4.86 1.61 3.41 -1.26 -4.89 113.62 118.18 3hoh n SER 8 Ca 0.00 -1.48 -0.37 0.00 -0.26 0.00 0.00 58.87 56.76 3hoh n SER 8 Cb 0.00 0.03 -0.06 0.00 -0.26 0.00 0.00 64.21 63.92 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 -2.07 6.64 -0.13 4.04 0.01 0.41 -5.09 114.94 118.74 3hoh s ASN 9 Ca 0.35 0.76 0.02 0.00 -0.71 0.00 0.00 52.86 53.28 3hoh s ASN 9 Cb 0.21 -2.17 0.01 0.00 0.41 0.00 0.00 41.25 39.71 3hoh s ASN 9 CO 0.36 0.31 -0.18 0.00 -1.51 0.00 0.00 177.10 176.08 3hoh s TYR 11 N 1.01 2.22 0.64 0.00 2.02 -0.08 -4.92 117.35 118.24 3hoh s TYR 11 Ca -0.04 -0.54 -0.03 0.00 -0.37 0.00 0.00 57.07 56.09 3hoh s TYR 11 Cb -0.15 -1.44 0.06 0.00 -0.40 0.00 0.00 41.96 40.03 3hoh s TYR 11 CO -0.04 -0.12 0.91 -1.54 -1.57 0.00 0.00 175.55 173.19 3hoh s SER 12 N -0.34 4.92 0.24 2.29 1.04 -1.26 -1.45 113.70 119.14 3hoh s SER 12 Ca 0.03 0.14 -0.07 0.00 0.48 0.00 0.00 55.95 56.53 3hoh s SER 12 Cb -0.11 -0.85 0.24 0.00 0.10 0.00 0.00 66.02 65.40 3hoh s SER 12 CO 0.01 -1.45 1.92 0.28 0.98 0.00 0.00 173.24 174.98 3hoh h SER 13 N -0.31 1.11 0.13 7.02 0.02 -1.98 -2.24 113.55 117.30 3hoh h SER 13 Ca -0.42 -0.03 -0.11 0.00 -0.84 0.00 0.00 61.79 60.38 3hoh h SER 13 Cb 1.30 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 63.55 3hoh h SER 13 CO 0.54 0.81 -0.38 0.77 -1.14 0.00 0.00 176.83 177.42 3hoh h SER 14 N 1.31 0.35 -0.11 3.07 4.64 -1.98 -1.28 113.55 119.56 3hoh h SER 14 Ca 0.35 -0.14 -0.00 0.00 -0.47 0.00 0.00 61.79 61.53 3hoh h SER 14 Cb -0.14 -0.10 -0.01 0.00 -0.31 0.00 0.00 62.40 61.85 3hoh h SER 14 CO -0.07 0.71 0.06 0.44 -0.87 0.00 0.00 176.83 177.10 3hoh h ASP 15 N 0.29 0.13 -0.47 4.97 3.32 -1.79 -0.18 116.42 122.68 3hoh h ASP 15 Ca 0.03 -0.05 -0.01 0.00 0.02 0.00 0.00 57.03 57.02 3hoh h ASP 15 Cb 0.81 -0.03 -0.02 0.00 0.22 0.00 0.00 39.33 40.30 3hoh h ASP 15 CO 0.06 0.14 0.25 0.58 -1.72 0.00 0.00 179.24 178.55 3hoh h VAL 16 N 0.11 1.17 -0.76 -1.35 2.07 -1.31 -1.76 116.25 114.42 3hoh h VAL 16 Ca 0.04 -0.46 0.00 0.00 0.82 0.00 0.00 66.70 67.11 3hoh h VAL 16 Cb 0.03 0.61 -0.04 0.00 -1.52 0.00 0.00 31.29 30.38 3hoh h VAL 16 CO -0.01 0.19 0.49 0.28 0.02 0.00 0.00 177.57 178.54 3hoh h SER 17 N 0.62 0.88 -0.18 0.57 0.02 -1.01 0.19 113.55 114.65 3hoh h SER 17 Ca 0.16 -0.03 -0.02 0.00 -0.84 0.00 0.00 61.79 61.07 3hoh h SER 17 Cb 0.07 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.38 3hoh h SER 17 CO -0.02 0.65 0.05 0.74 -1.14 0.00 0.00 176.83 177.10 3hoh h THR 18 N 1.03 1.19 0.08 -2.27 2.02 -0.83 -0.58 112.91 113.55 3hoh h THR 18 Ca 0.28 -0.61 -0.00 0.00 0.77 0.00 0.00 66.41 66.84 3hoh h THR 18 Cb -0.10 1.26 0.00 0.00 -1.74 0.00 0.00 68.15 67.57 3hoh h THR 18 CO -0.06 0.19 -0.04 0.00 0.37 0.00 0.00 175.52 175.98 3hoh h ALA 19 N 0.86 -0.11 -0.77 6.16 0.00 -1.02 -2.62 119.26 121.77 3hoh h ALA 19 Ca 0.06 -0.08 0.07 0.00 0.00 0.00 0.00 54.91 54.96 3hoh h ALA 19 Cb 0.25 0.04 -0.06 0.00 0.00 0.00 0.00 17.79 18.01 3hoh h ALA 19 CO -0.00 -0.50 0.44 0.37 0.00 0.00 0.00 179.25 179.57 3hoh h GLN 20 N -0.23 0.77 -0.84 0.00 4.15 -0.61 -1.05 115.11 117.29 3hoh h GLN 20 Ca -0.01 -0.05 -0.01 0.00 0.77 0.00 0.00 58.65 59.36 3hoh h GLN 20 Cb 0.20 -0.17 -0.04 0.00 0.21 0.00 0.00 27.48 27.67 3hoh h GLN 20 CO 0.02 0.51 0.50 0.00 -1.93 0.00 0.00 178.83 177.93 3hoh h ALA 21 N 1.40 1.07 -0.29 3.38 0.00 -0.98 -0.48 119.26 123.36 3hoh h ALA 21 Ca 0.35 -0.10 -0.07 0.00 0.00 0.00 0.00 54.91 55.10 3hoh h ALA 21 Cb 0.25 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 3hoh h ALA 21 CO -0.20 0.53 -0.08 0.00 0.00 0.00 0.00 179.25 179.50 3hoh h ALA 22 N 1.27 0.40 -0.53 0.00 0.00 -1.02 -2.51 119.26 116.88 3hoh h ALA 22 Ca 0.30 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 3hoh h ALA 22 Cb -0.04 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 3hoh h ALA 22 CO -0.06 0.23 0.20 0.78 0.00 0.00 0.00 179.25 180.40 3hoh h GLY 23 N 0.32 0.86 1.54 0.00 0.00 -0.91 -2.82 103.07 102.06 3hoh h GLY 23 Ca 0.07 -0.48 -0.06 0.00 0.00 0.00 0.00 47.33 46.87 3hoh h GLY 23 CO 0.03 0.45 -0.02 -1.82 0.00 0.00 0.00 176.54 175.18 3hoh h TYR 24 N 0.71 0.59 -0.33 5.60 3.20 -1.10 -2.26 116.97 123.39 3hoh h TYR 24 Ca 0.17 -0.07 -0.03 0.00 3.14 0.00 0.00 58.73 61.95 3hoh h TYR 24 Cb 0.22 -0.17 -0.01 0.00 1.54 0.00 0.00 36.73 38.31 3hoh h TYR 24 CO 0.01 0.59 0.10 -0.22 -1.64 0.00 0.00 178.16 177.00 3hoh h LYS 25 N 0.54 0.51 -0.80 1.82 1.63 -1.22 -0.70 116.57 118.35 3hoh h LYS 25 Ca 0.11 -0.11 -0.04 0.00 -0.85 0.00 0.00 60.65 59.76 3hoh h LYS 25 Cb 0.37 -0.07 -0.04 0.00 -0.60 0.00 0.00 32.23 31.90 3hoh h LYS 25 CO 0.01 0.55 0.32 -0.07 -3.45 0.00 0.00 179.45 176.81 3hoh h LEU 26 N 0.38 1.09 -0.43 5.20 3.38 -1.36 -2.10 115.31 121.47 3hoh h LEU 26 Ca 0.11 -0.17 0.02 0.00 0.09 0.00 0.00 57.88 57.93 3hoh h LEU 26 Cb 0.25 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 3hoh h LEU 26 CO -0.00 0.96 0.26 -0.74 0.09 0.00 0.00 178.44 179.01 3hoh h HIS 27 N 1.16 0.48 -0.80 1.13 2.76 -1.10 0.17 115.15 118.95 3hoh h HIS 27 Ca 0.27 0.01 0.01 0.00 -2.20 0.00 0.00 60.37 58.46 3hoh h HIS 27 Cb 0.21 -0.16 -0.04 0.00 1.55 0.00 0.00 27.41 28.97 3hoh h HIS 27 CO 0.02 0.28 0.53 0.93 -1.30 0.00 0.00 177.93 178.39 3hoh h GLU 28 N 0.52 1.03 -0.00 5.26 5.08 -0.81 -2.26 114.58 123.40 3hoh h GLU 28 Ca 0.17 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.47 3hoh h GLU 28 Cb 0.00 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.02 3hoh h GLU 28 CO -0.07 0.68 -0.06 -0.25 -1.00 0.00 0.00 179.01 178.31 3hoh n ASP 29 N -4.54 0.35 -1.25 1.42 8.00 -0.82 -4.93 116.55 114.78 3hoh n ASP 29 Ca 0.08 -0.60 -0.10 0.00 0.71 0.00 0.00 54.79 54.88 3hoh n ASP 29 Cb 0.03 -0.10 0.00 0.00 -0.02 0.00 0.00 41.12 41.03 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 1.23 0.00 3.71 0.44 0.00 0.24 -5.03 105.19 105.78 3hoh n GLY 30 Ca 0.16 -0.44 -0.27 0.00 0.00 0.00 0.00 46.02 45.48 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 -4.66 2.59 0.03 1.61 2.02 0.34 -5.02 118.70 115.62 3hoh s GLU 31 Ca 0.04 -0.99 -0.03 0.00 0.02 0.00 0.00 54.97 54.01 3hoh s GLU 31 Cb -0.02 -2.48 -0.02 0.00 0.10 0.00 0.00 34.13 31.71 3hoh s GLU 31 CO 0.05 0.48 0.02 0.95 0.02 0.00 0.00 175.26 176.78 3hoh s THR 32 N -1.69 0.15 0.05 3.63 -4.23 -1.26 -4.32 115.64 107.97 3hoh s THR 32 Ca 0.28 -1.22 0.01 0.00 -1.18 0.00 0.00 61.69 59.59 3hoh s THR 32 Cb -0.10 -0.86 -0.03 0.00 1.34 0.00 0.00 72.50 72.86 3hoh s THR 32 CO 0.20 -0.67 -0.06 0.68 -0.54 0.00 0.00 174.62 174.23 3hoh s VAL 33 N -2.58 0.45 0.00 2.29 -7.23 0.56 -4.85 120.40 109.04 3hoh s VAL 33 Ca -0.05 -1.23 0.00 0.00 -1.81 0.00 0.00 61.98 58.88 3hoh s VAL 33 Cb -0.02 -0.77 0.00 0.00 0.56 0.00 0.00 36.38 36.15 3hoh s VAL 33 CO -0.05 -0.53 0.00 0.61 -0.31 0.00 0.00 175.10 174.82 3hoh n GLY 34 N 1.15 0.47 0.31 2.32 0.00 -1.25 -1.16 105.19 107.03 3hoh n GLY 34 Ca -0.21 -1.77 0.19 0.00 0.00 0.00 0.00 46.02 44.24 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 0.00 -0.55 1.61 4.64 -1.87 -1.52 113.55 115.86 3hoh h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3hoh h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 3hoh h SER 35 CO 0.00 0.02 0.00 -3.20 -0.87 0.00 0.00 176.83 172.78 3hoh n ASN 36 N -3.18 3.62 -3.60 4.97 4.05 -1.26 -5.02 115.26 114.83 3hoh n ASN 36 Ca -0.02 -2.08 -0.31 0.00 0.45 0.00 0.00 54.58 52.62 3hoh n ASN 36 Cb 0.18 -0.40 0.02 0.00 1.23 0.00 0.00 39.78 40.81 3hoh n ASN 36 CO 0.00 0.00 0.00 -1.54 -3.05 0.00 0.00 177.26 172.67 3hoh n SER 37 N 1.06 -4.95 -4.88 1.20 3.41 -0.57 -4.88 113.62 104.01 3hoh n SER 37 Ca 0.19 -0.56 -0.32 0.00 -0.26 0.00 0.00 58.87 57.92 3hoh n SER 37 Cb 0.58 -1.54 -0.05 0.00 -0.26 0.00 0.00 64.21 62.94 3hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 3hoh s TYR 38 N -2.17 3.48 0.38 7.33 2.02 -0.31 -3.98 117.35 124.10 3hoh s TYR 38 Ca 0.19 0.72 -0.18 0.00 -0.37 0.00 0.00 57.07 57.43 3hoh s TYR 38 Cb -0.02 -2.13 -0.10 0.00 -0.40 0.00 0.00 41.96 39.31 3hoh s TYR 38 CO 0.86 0.39 0.85 -1.25 -1.57 0.00 0.00 175.55 174.84 3hoh s PRO 39 N -2.56 4.14 0.14 -1.71 0.04 -1.26 -0.32 135.00 133.47 3hoh s PRO 39 Ca 0.42 0.93 -0.01 0.00 0.04 0.00 0.00 61.00 62.37 3hoh s PRO 39 Cb -0.12 -2.31 -0.04 0.00 0.04 0.00 0.00 34.50 32.07 3hoh s PRO 39 CO 0.22 0.06 0.07 -3.38 0.04 0.00 0.00 177.00 174.01 3hoh s HIS 40 N -2.08 0.88 0.32 0.56 -3.43 -1.19 -4.90 115.29 105.46 3hoh s HIS 40 Ca 0.58 -1.24 -0.29 0.00 -0.80 0.00 0.00 55.06 53.31 3hoh s HIS 40 Cb -0.10 -0.48 -0.11 0.00 -1.43 0.00 0.00 32.58 30.46 3hoh s HIS 40 CO 0.15 -0.54 1.57 0.21 -2.00 0.00 0.00 174.74 174.13 3hoh s LYS 41 N -4.06 4.11 -0.26 -0.38 2.20 -1.26 -1.26 119.74 118.82 3hoh s LYS 41 Ca 0.25 2.60 -0.04 0.00 -0.36 0.00 0.00 55.97 58.41 3hoh s LYS 41 Cb 0.07 -3.00 0.01 0.00 -1.51 0.00 0.00 37.83 33.40 3hoh s LYS 41 CO 0.03 -0.62 0.01 -0.47 -0.36 0.00 0.00 175.35 173.94 3hoh s TYR 42 N -0.38 3.08 -1.13 4.03 5.04 0.37 -4.72 117.35 123.63 3hoh s TYR 42 Ca 0.60 -1.15 0.29 0.00 -2.44 0.00 0.00 57.07 54.36 3hoh s TYR 42 Cb -0.48 -2.16 1.20 0.00 0.35 0.00 0.00 41.96 40.88 3hoh s TYR 42 CO 0.54 -0.62 1.89 0.09 -1.34 0.00 0.00 175.55 176.10 3hoh n ASN 43 N 4.79 0.10 -3.09 4.32 3.02 -1.26 -4.13 115.26 119.00 3hoh n ASN 43 Ca -0.16 0.20 -0.17 0.00 -0.03 0.00 0.00 54.58 54.42 3hoh n ASN 43 Cb 0.48 -0.33 0.07 0.00 -0.61 0.00 0.00 39.78 39.39 3hoh n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 3hoh n ASN 44 N -1.41 -3.48 0.17 6.41 5.15 -1.26 -4.90 115.26 115.94 3hoh n ASN 44 Ca 0.09 -0.50 0.06 0.00 -0.60 0.00 0.00 54.58 53.63 3hoh n ASN 44 Cb 0.32 -4.41 0.54 0.00 -0.53 0.00 0.00 39.78 35.70 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 -1.89 0.17 0.00 1.20 0.05 -2.01 -0.22 116.97 114.28 3hoh h TYR 45 Ca -0.49 -0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.27 3hoh h TYR 45 Cb 1.30 -0.05 -0.00 0.00 1.01 0.00 0.00 36.73 38.98 3hoh h TYR 45 CO 0.39 0.15 -0.07 0.93 -1.05 0.00 0.00 178.16 178.51 3hoh h GLU 46 N 0.17 0.00 -3.58 4.88 3.07 -1.94 -3.47 114.58 113.71 3hoh h GLU 46 Ca 0.04 0.00 -0.19 0.00 -0.50 0.00 0.00 59.36 58.71 3hoh h GLU 46 Cb 0.06 0.00 0.08 0.00 -0.84 0.00 0.00 28.75 28.04 3hoh h GLU 46 CO -0.00 0.07 -0.36 0.41 -1.40 0.00 0.00 179.01 177.72 3hoh n GLY 47 N -0.40 0.14 3.77 -3.84 0.00 -0.09 -5.00 105.19 99.76 3hoh n GLY 47 Ca -0.01 -0.20 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 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 -3.17 2.59 -1.37 1.61 0.08 -1.26 -4.93 117.98 111.53 3hoh s PHE 48 Ca 0.21 1.55 -0.12 0.00 0.12 0.00 0.00 56.93 58.69 3hoh s PHE 48 Cb -0.09 -3.25 0.10 0.00 -0.57 0.00 0.00 43.02 39.21 3hoh s PHE 48 CO 0.37 -1.73 2.06 -0.25 -0.10 0.00 0.00 175.22 175.57 3hoh n ASP 49 N -1.94 4.52 -4.73 1.36 8.00 -1.26 -4.98 116.55 117.51 3hoh n ASP 49 Ca 0.11 -2.97 -0.41 0.00 0.71 0.00 0.00 54.79 52.23 3hoh n ASP 49 Cb 0.51 -1.57 -0.04 0.00 -0.02 0.00 0.00 41.12 40.00 3hoh n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 3hoh s PHE 50 N 1.78 3.69 -0.39 1.24 0.08 -1.26 -4.95 117.98 118.16 3hoh s PHE 50 Ca 0.43 1.68 0.23 0.00 0.12 0.00 0.00 56.93 59.40 3hoh s PHE 50 Cb 0.12 -3.18 0.20 0.00 -0.57 0.00 0.00 43.02 39.59 3hoh s PHE 50 CO -0.04 -0.25 1.28 0.77 -0.10 0.00 0.00 175.22 176.87 3hoh h SER 51 N 5.32 0.00 -2.93 1.36 0.02 -1.94 -3.46 113.55 111.92 3hoh h SER 51 Ca -0.44 -0.04 -0.53 0.00 -0.84 0.00 0.00 61.79 59.94 3hoh h SER 51 Cb 1.21 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.73 3hoh h SER 51 CO 0.72 0.02 -0.29 0.68 -1.14 0.00 0.00 176.83 176.82 3hoh s VAL 52 N -3.27 5.16 0.66 2.27 -7.23 -1.26 -5.09 120.40 111.64 3hoh s VAL 52 Ca 0.03 -0.26 -0.11 0.00 -1.81 0.00 0.00 61.98 59.83 3hoh s VAL 52 Cb 0.09 -3.73 -0.01 0.00 0.56 0.00 0.00 36.38 33.29 3hoh s VAL 52 CO 0.74 -0.20 1.05 -0.94 -0.31 0.00 0.00 175.10 175.44 3hoh s SER 53 N -3.14 5.81 0.89 4.85 1.04 -1.26 -5.05 113.70 116.85 3hoh s SER 53 Ca 0.40 1.23 -0.14 0.00 0.48 0.00 0.00 55.95 57.92 3hoh s SER 53 Cb -0.11 -2.16 0.14 0.00 0.10 0.00 0.00 66.02 63.99 3hoh s SER 53 CO 0.29 -1.10 1.24 -0.94 0.98 0.00 0.00 173.24 173.70 3hoh s SER 54 N -4.27 3.75 0.56 7.02 1.04 -1.26 -4.76 113.70 115.78 3hoh s SER 54 Ca 0.56 0.57 -0.17 0.00 0.48 0.00 0.00 55.95 57.40 3hoh s SER 54 Cb -0.11 -0.87 -0.05 0.00 0.10 0.00 0.00 66.02 65.09 3hoh s SER 54 CO 0.52 -2.36 1.04 -2.16 0.98 0.00 0.00 173.24 171.26 3hoh s PRO 55 N -5.69 3.51 0.14 4.02 0.04 -1.26 -4.81 135.00 130.95 3hoh s PRO 55 Ca 0.67 1.18 0.06 0.00 0.04 0.00 0.00 61.00 62.96 3hoh s PRO 55 Cb -0.08 -2.06 -0.04 0.00 0.04 0.00 0.00 34.50 32.36 3hoh s PRO 55 CO 0.51 -0.65 0.00 0.71 0.04 0.00 0.00 177.00 177.61 3hoh s TYR 56 N -2.41 2.91 -0.02 0.56 2.02 -1.26 -3.55 117.35 115.60 3hoh s TYR 56 Ca 0.63 -0.09 0.02 0.00 -0.37 0.00 0.00 57.07 57.26 3hoh s TYR 56 Cb -0.15 -1.45 0.00 0.00 -0.40 0.00 0.00 41.96 39.96 3hoh s TYR 56 CO 0.33 0.50 -0.07 0.71 -1.57 0.00 0.00 175.55 175.45 3hoh s TYR 57 N -1.54 0.74 -0.08 2.71 2.02 0.27 -0.48 117.35 120.99 3hoh s TYR 57 Ca 0.27 -0.16 -0.05 0.00 -0.37 0.00 0.00 57.07 56.75 3hoh s TYR 57 Cb -0.10 -0.53 -0.04 0.00 -0.40 0.00 0.00 41.96 40.89 3hoh s TYR 57 CO 0.18 -0.07 0.14 -1.83 -1.57 0.00 0.00 175.55 172.40 3hoh s GLU 58 N 0.13 3.38 -0.07 -0.62 -1.05 -0.39 -1.98 118.70 118.10 3hoh s GLU 58 Ca -0.02 -0.22 -0.05 0.00 -0.15 0.00 0.00 54.97 54.53 3hoh s GLU 58 Cb -0.07 -3.11 0.03 0.00 -0.44 0.00 0.00 34.13 30.54 3hoh s GLU 58 CO -0.00 0.74 0.17 -0.46 0.95 0.00 0.00 175.26 176.66 3hoh s TRP 59 N -1.11 -0.20 0.31 4.83 -0.11 -0.60 -3.15 118.94 118.90 3hoh s TRP 59 Ca 0.19 0.51 -0.29 0.00 1.22 0.00 0.00 56.10 57.73 3hoh s TRP 59 Cb -0.12 0.01 -0.10 0.00 -1.50 0.00 0.00 33.47 31.76 3hoh s TRP 59 CO 0.08 -0.14 1.29 -2.14 -4.62 0.00 0.00 176.95 171.43 3hoh s PRO 60 N 0.65 4.39 -0.15 5.86 0.02 -1.26 -0.10 135.00 144.40 3hoh s PRO 60 Ca -0.05 2.16 0.02 0.00 0.02 0.00 0.00 61.00 63.15 3hoh s PRO 60 Cb -0.06 -3.10 0.01 0.00 0.02 0.00 0.00 34.50 31.37 3hoh s PRO 60 CO -0.03 -0.16 -0.20 -1.50 -0.33 0.00 0.00 177.00 174.77 3hoh s ILE 61 N -0.95 2.19 -0.06 2.83 2.07 -1.01 -4.59 121.20 121.68 3hoh s ILE 61 Ca 0.50 -0.93 -0.14 0.00 -1.41 0.00 0.00 60.65 58.67 3hoh s ILE 61 Cb -0.39 -1.90 -0.05 0.00 0.13 0.00 0.00 42.46 40.26 3hoh s ILE 61 CO 0.50 0.54 0.36 -0.76 -1.91 0.00 0.00 174.94 173.67 3hoh s LEU 62 N 0.94 4.39 0.45 8.50 1.43 -1.26 -4.53 118.68 128.61 3hoh s LEU 62 Ca -0.04 0.79 0.12 0.00 -1.03 0.00 0.00 54.13 53.98 3hoh s LEU 62 Cb -0.15 -2.50 1.02 0.00 0.03 0.00 0.00 46.19 44.60 3hoh s LEU 62 CO -0.04 0.25 2.05 0.77 0.23 0.00 0.00 176.35 179.61 3hoh h SER 63 N 5.41 0.16 0.46 2.29 4.64 -1.95 -1.46 113.55 123.10 3hoh h SER 63 Ca -0.48 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 3hoh h SER 63 Cb 1.20 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 63.25 3hoh h SER 63 CO 0.66 0.19 0.00 -1.54 -0.87 0.00 0.00 176.83 175.27 3hoh n SER 64 N -4.44 0.00 0.00 4.97 3.41 -1.26 -4.87 113.62 111.44 3hoh n SER 64 Ca -0.01 0.33 0.00 0.00 -0.26 0.00 0.00 58.87 58.93 3hoh n SER 64 Cb 0.14 -0.42 0.00 0.00 -0.26 0.00 0.00 64.21 63.67 3hoh n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3hoh n GLY 65 N 0.13 1.73 3.84 5.00 0.00 -0.55 -5.04 105.19 110.30 3hoh n GLY 65 Ca 0.05 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.76 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 -3.17 5.95 -0.07 1.61 1.01 -1.26 -4.98 116.67 115.76 3hoh s ASP 66 Ca 0.00 1.55 -0.22 0.00 0.71 0.00 0.00 52.55 54.59 3hoh s ASP 66 Cb 0.00 -2.49 -0.04 0.00 1.01 0.00 0.00 42.92 41.40 3hoh s ASP 66 CO 0.00 -1.06 0.64 -0.69 0.21 0.00 0.00 175.17 174.28 3hoh s VAL 67 N -2.97 5.05 0.18 -1.27 1.01 -1.26 -4.21 120.40 116.92 3hoh s VAL 67 Ca 0.58 1.32 -0.33 0.00 0.00 0.00 0.00 61.98 63.54 3hoh s VAL 67 Cb -0.12 -3.98 -0.14 0.00 0.00 0.00 0.00 36.38 32.14 3hoh s VAL 67 CO 0.49 0.29 1.56 0.00 0.00 0.00 0.00 175.10 177.44 3hoh n TYR 68 N 3.58 2.28 -2.19 5.22 9.36 -1.26 -4.91 117.16 129.24 3hoh n TYR 68 Ca -0.03 0.29 0.03 0.00 3.32 0.00 0.00 57.90 61.50 3hoh n TYR 68 Cb 0.51 -2.54 0.09 0.00 -0.63 0.00 0.00 39.34 36.78 3hoh n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 3hoh n SER 69 N 3.23 1.50 0.00 2.98 3.41 -1.26 -4.99 113.62 118.48 3hoh n SER 69 Ca 0.16 -2.76 0.00 0.00 -0.26 0.00 0.00 58.87 56.01 3hoh n SER 69 Cb 0.29 -0.40 0.00 0.00 -0.26 0.00 0.00 64.21 63.85 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 -0.21 0.23 0.00 5.00 0.00 -1.26 -4.77 105.19 104.17 3hoh n GLY 70 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 -1.94 0.92 3.63 -0.02 0.00 -1.26 -3.85 105.19 102.67 3hoh n GLY 71 Ca 0.00 -1.16 -0.43 0.00 0.00 0.00 0.00 46.02 44.43 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 6.76 0.41 1.61 0.15 -1.26 -4.80 113.70 115.58 3hoh s SER 72 Ca 0.00 1.05 0.20 0.00 0.70 0.00 0.00 55.95 57.90 3hoh s SER 72 Cb 0.00 -2.54 0.88 0.00 -1.71 0.00 0.00 66.02 62.65 3hoh s SER 72 CO 0.00 -1.03 1.84 1.55 1.20 0.00 0.00 173.24 176.80 3hoh h PRO 73 N 8.84 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 140.92 3hoh h PRO 73 Ca -0.24 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.89 3hoh h PRO 73 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.21 3hoh h PRO 73 CO 1.05 0.31 0.00 0.41 -0.23 0.00 0.00 178.00 179.53 3hoh n GLY 74 N -0.12 -1.74 0.02 1.56 0.00 -1.26 -4.50 105.19 99.14 3hoh n GLY 74 Ca -0.01 -1.35 0.11 0.00 0.00 0.00 0.00 46.02 44.77 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 0.79 3.58 -2.86 4.61 0.00 -1.26 -4.98 120.51 120.39 3hoh n ALA 75 Ca 0.00 -0.45 -0.34 0.00 0.00 0.00 0.00 53.44 52.65 3hoh n ALA 75 Cb 0.00 -0.92 -0.05 0.00 0.00 0.00 0.00 19.45 18.48 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 -3.80 6.41 0.02 0.00 1.01 -1.26 -1.06 116.67 117.99 3hoh s ASP 76 Ca 0.03 0.42 0.00 0.00 0.71 0.00 0.00 52.55 53.72 3hoh s ASP 76 Cb 0.15 -2.04 -0.01 0.00 1.01 0.00 0.00 42.92 42.03 3hoh s ASP 76 CO 0.82 0.28 -0.03 -0.13 0.21 0.00 0.00 175.17 176.32 3hoh s ARG 77 N -1.77 0.27 -0.04 8.23 1.81 -0.13 -2.40 118.95 124.93 3hoh s ARG 77 Ca 0.26 -0.46 -0.01 0.00 -1.72 0.00 0.00 55.73 53.80 3hoh s ARG 77 Cb -0.13 0.00 -0.04 0.00 -0.45 0.00 0.00 34.95 34.34 3hoh s ARG 77 CO 0.16 -0.02 0.03 0.14 -0.68 0.00 0.00 175.30 174.94 3hoh s VAL 78 N -1.02 4.47 -0.15 3.52 -7.23 0.85 -1.20 120.40 119.65 3hoh s VAL 78 Ca -0.10 -0.37 0.02 0.00 -1.81 0.00 0.00 61.98 59.71 3hoh s VAL 78 Cb -0.07 -2.97 0.01 0.00 0.56 0.00 0.00 36.38 33.91 3hoh s VAL 78 CO -0.01 0.46 -0.20 -0.69 -0.31 0.00 0.00 175.10 174.35 3hoh s VAL 79 N -1.05 2.15 0.25 1.32 1.01 0.17 -1.56 120.40 122.69 3hoh s VAL 79 Ca 0.18 -0.94 0.06 0.00 0.00 0.00 0.00 61.98 61.28 3hoh s VAL 79 Cb -0.12 -1.88 -0.05 0.00 0.00 0.00 0.00 36.38 34.33 3hoh s VAL 79 CO 0.08 0.54 -0.05 0.72 0.00 0.00 0.00 175.10 176.39 3hoh s PHE 80 N 0.95 1.78 0.11 5.22 -0.12 -0.84 0.30 117.98 125.38 3hoh s PHE 80 Ca -0.03 -0.75 0.01 0.00 -0.05 0.00 0.00 56.93 56.10 3hoh s PHE 80 Cb -0.15 -1.00 0.01 0.00 -0.63 0.00 0.00 43.02 41.25 3hoh s PHE 80 CO -0.05 0.19 0.07 0.27 -0.05 0.00 0.00 175.22 175.64 3hoh n ASN 81 N -0.50 1.50 0.30 1.98 6.94 -0.98 -0.56 115.26 123.94 3hoh n ASN 81 Ca -0.06 -1.38 0.18 0.00 -0.02 0.00 0.00 54.58 53.31 3hoh n ASN 81 Cb 0.63 0.01 0.91 0.00 -2.36 0.00 0.00 39.78 38.96 3hoh n ASN 81 CO 0.00 0.00 0.00 -0.33 -1.03 0.00 0.00 177.26 175.90 3hoh h GLU 82 N 0.00 0.00 -0.05 -3.83 4.39 -1.86 -1.81 114.58 111.42 3hoh h GLU 82 Ca -0.07 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.63 3hoh h GLU 82 Cb 0.25 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 3hoh h GLU 82 CO 0.11 0.03 0.00 0.09 -1.16 0.00 0.00 179.01 178.08 3hoh n ASN 83 N -3.22 1.66 -2.62 1.42 3.02 -1.26 -4.92 115.26 109.34 3hoh n ASN 83 Ca -0.01 -1.58 -0.16 0.00 -0.03 0.00 0.00 54.58 52.79 3hoh n ASN 83 Cb 0.20 -0.02 0.05 0.00 -0.61 0.00 0.00 39.78 39.40 3hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 3hoh n ASN 84 N 0.30 -4.91 -4.87 6.41 5.15 -0.68 -5.02 115.26 111.65 3hoh n ASN 84 Ca 0.18 -0.37 -0.37 0.00 -0.60 0.00 0.00 54.58 53.42 3hoh n ASN 84 Cb 0.37 -3.60 -0.06 0.00 -0.53 0.00 0.00 39.78 35.95 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 -5.87 3.41 -0.25 1.20 -0.21 -1.26 -4.89 119.66 111.79 3hoh s GLN 85 Ca 0.39 -0.16 -0.29 0.00 0.02 0.00 0.00 55.36 55.32 3hoh s GLN 85 Cb -0.17 -3.16 -0.01 0.00 1.00 0.00 0.00 33.01 30.67 3hoh s GLN 85 CO 0.50 0.77 1.39 -1.17 -2.12 0.00 0.00 175.29 174.66 3hoh s LEU 86 N -1.09 3.95 -0.01 2.90 2.96 -1.26 -2.32 118.68 123.81 3hoh s LEU 86 Ca 0.16 1.43 -0.15 0.00 -0.22 0.00 0.00 54.13 55.35 3hoh s LEU 86 Cb -0.12 -3.54 -0.33 0.00 0.50 0.00 0.00 46.19 42.70 3hoh s LEU 86 CO 0.05 -1.07 0.84 0.00 -1.32 0.00 0.00 176.35 174.85 3hoh h ALA 87 N 9.49 -0.02 0.00 5.97 0.00 -0.49 -3.46 119.26 130.74 3hoh h ALA 87 Ca -0.29 -0.96 0.00 0.00 0.00 0.00 0.00 54.91 53.66 3hoh h ALA 87 Cb 1.12 0.29 0.00 0.00 0.00 0.00 0.00 17.79 19.20 3hoh h ALA 87 CO 1.01 0.79 0.00 0.41 0.00 0.00 0.00 179.25 181.46 3hoh n GLY 88 N 1.77 -0.50 3.02 0.00 0.00 -1.09 -4.68 105.19 103.72 3hoh n GLY 88 Ca -0.20 -1.11 -0.30 0.00 0.00 0.00 0.00 46.02 44.41 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 -2.00 1.55 0.41 1.61 1.01 -1.26 -0.65 120.40 121.06 3hoh s VAL 89 Ca 0.00 -0.63 0.06 0.00 0.00 0.00 0.00 61.98 61.41 3hoh s VAL 89 Cb 0.00 -1.45 -0.07 0.00 0.00 0.00 0.00 36.38 34.86 3hoh s VAL 89 CO 0.00 0.45 0.02 0.27 0.00 0.00 0.00 175.10 175.84 3hoh s ILE 90 N 1.40 1.78 0.02 2.22 -4.36 -0.34 -0.58 121.20 121.33 3hoh s ILE 90 Ca 0.03 -2.00 -0.25 0.00 -0.26 0.00 0.00 60.65 58.17 3hoh s ILE 90 Cb -0.13 -2.88 0.06 0.00 1.25 0.00 0.00 42.46 40.76 3hoh s ILE 90 CO -0.09 0.00 0.57 0.28 0.24 0.00 0.00 174.94 175.95 3hoh s THR 91 N -2.82 0.02 -0.35 8.37 -1.32 -0.13 -0.95 115.64 118.45 3hoh s THR 91 Ca 0.32 -0.14 0.23 0.00 -1.21 0.00 0.00 61.69 60.89 3hoh s THR 91 Cb 0.09 -0.96 0.20 0.00 -1.51 0.00 0.00 72.50 70.31 3hoh s THR 91 CO 0.16 -0.08 1.37 0.45 -2.21 0.00 0.00 174.62 174.32 3hoh h HIS 92 N 2.85 0.00 -2.65 9.09 3.86 -1.32 -1.21 115.15 125.76 3hoh h HIS 92 Ca -0.30 0.00 -0.52 0.00 -1.16 0.00 0.00 60.37 58.39 3hoh h HIS 92 Cb 1.19 0.00 0.05 0.00 1.06 0.00 0.00 27.41 29.72 3hoh h HIS 92 CO 0.36 0.01 1.02 -0.65 0.86 0.00 0.00 177.93 179.53 3hoh s GLN 93 N -3.27 4.14 0.00 2.45 -0.21 -1.26 -1.46 119.66 120.04 3hoh s GLN 93 Ca 0.04 2.58 0.00 0.00 0.02 0.00 0.00 55.36 58.00 3hoh s GLN 93 Cb 0.07 -3.20 0.00 0.00 1.00 0.00 0.00 33.01 30.88 3hoh s GLN 93 CO 0.72 -0.76 0.00 0.41 -2.12 0.00 0.00 175.29 173.54 3hoh n GLY 94 N 4.01 0.57 3.47 3.09 0.00 -1.26 -4.79 105.19 110.28 3hoh n GLY 94 Ca 0.16 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.10 2.64 0.07 4.61 0.00 -0.54 -4.98 121.76 121.45 3hoh s ALA 95 Ca 0.00 -1.92 -0.01 0.00 0.00 0.00 0.00 51.96 50.03 3hoh s ALA 95 Cb 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 23.12 23.00 3hoh s ALA 95 CO 0.00 0.12 0.23 -1.54 0.00 0.00 0.00 175.76 174.56 3hoh s SER 96 N -3.50 6.37 1.12 0.00 1.04 -1.26 -4.91 113.70 112.56 3hoh s SER 96 Ca 0.30 0.31 0.00 0.00 0.48 0.00 0.00 55.95 57.03 3hoh s SER 96 Cb -0.00 -1.98 0.00 0.00 0.10 0.00 0.00 66.02 64.14 3hoh s SER 96 CO 0.14 0.16 0.00 0.61 0.98 0.00 0.00 173.24 175.13 3hoh n GLY 97 N 0.29 2.97 2.02 7.32 0.00 -1.26 -1.78 105.19 114.75 3hoh n GLY 97 Ca -0.05 -0.25 -0.17 0.00 0.00 0.00 0.00 46.02 45.55 3hoh n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3hoh n ASN 98 N 1.88 3.84 -4.90 1.61 5.15 -1.26 -4.98 115.26 116.59 3hoh n ASN 98 Ca 0.00 -3.54 -0.28 0.00 -0.60 0.00 0.00 54.58 50.16 3hoh n ASN 98 Cb 0.00 -0.79 0.02 0.00 -0.53 0.00 0.00 39.78 38.48 3hoh n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 3hoh s ASN 99 N -1.41 5.90 0.22 1.20 0.01 -0.73 -5.08 114.94 115.04 3hoh s ASN 99 Ca 0.55 0.97 0.11 0.00 -0.71 0.00 0.00 52.86 53.78 3hoh s ASN 99 Cb 0.46 -2.05 -0.05 0.00 0.41 0.00 0.00 41.25 40.02 3hoh s ASN 99 CO 0.10 -0.91 -0.21 -0.36 -1.51 0.00 0.00 177.10 174.21 3hoh s PHE 100 N -3.00 2.15 0.05 2.20 0.08 -1.26 -4.47 117.98 113.72 3hoh s PHE 100 Ca 0.53 -0.39 0.04 0.00 0.12 0.00 0.00 56.93 57.22 3hoh s PHE 100 Cb -0.11 -1.01 -0.02 0.00 -0.57 0.00 0.00 43.02 41.31 3hoh s PHE 100 CO 0.48 0.52 -0.11 0.14 -0.10 0.00 0.00 175.22 176.15 3hoh s VAL 101 N -2.13 0.83 0.33 -0.44 -7.23 -0.46 -4.94 120.40 106.36 3hoh s VAL 101 Ca 0.23 -1.09 -0.27 0.00 -1.81 0.00 0.00 61.98 59.04 3hoh s VAL 101 Cb -0.06 -0.82 -0.09 0.00 0.56 0.00 0.00 36.38 35.96 3hoh s VAL 101 CO 0.11 -0.23 1.02 -1.83 -0.31 0.00 0.00 175.10 173.86 3hoh s GLU 102 N -1.47 4.50 0.19 4.82 1.03 -1.26 -0.96 118.70 125.55 3hoh s GLU 102 Ca -0.04 1.54 -0.29 0.00 0.03 0.00 0.00 54.97 56.21 3hoh s GLU 102 Cb -0.09 -2.88 -0.08 0.00 -0.80 0.00 0.00 34.13 30.27 3hoh s GLU 102 CO 0.01 0.16 0.90 0.00 -1.33 0.00 0.00 175.26 175.00