#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pmr h ARG 4 N 0.00 0.57 -0.63 0.00 2.43 -1.99 -0.62 114.38 114.14 2pmr h ARG 4 Ca 0.00 -0.03 -0.05 0.00 -0.81 0.00 0.00 59.98 59.09 2pmr h ARG 4 Cb 0.00 -0.13 -0.03 0.00 -0.42 0.00 0.00 29.97 29.39 2pmr h ARG 4 CO 0.00 0.38 0.20 0.93 -1.51 0.00 0.00 179.97 179.97 2pmr h GLU 5 N 0.59 0.98 -0.64 0.20 5.08 -2.04 0.00 114.58 118.74 2pmr h GLU 5 Ca 0.27 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 2pmr h GLU 5 Cb 0.18 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.26 2pmr h GLU 5 CO -0.18 0.87 0.35 0.00 -1.00 0.00 0.00 179.01 179.05 2pmr h ARG 6 N 0.91 0.90 0.02 2.33 3.08 -1.89 -0.71 114.38 119.02 2pmr h ARG 6 Ca 0.20 -0.10 -0.00 0.00 0.07 0.00 0.00 59.98 60.15 2pmr h ARG 6 Cb 0.29 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 30.17 2pmr h ARG 6 CO -0.01 0.68 -0.01 0.82 -1.07 0.00 0.00 179.97 180.38 2pmr h ILE 7 N 0.88 1.12 -0.80 2.04 2.04 -0.85 -2.20 117.51 119.74 2pmr h ILE 7 Ca 0.23 -0.43 -0.00 0.00 1.00 0.00 0.00 64.86 65.66 2pmr h ILE 7 Cb 0.04 1.41 -0.04 0.00 -0.74 0.00 0.00 36.82 37.49 2pmr h ILE 7 CO -0.04 0.11 0.48 -0.33 0.00 0.00 0.00 178.15 178.38 2pmr h GLU 8 N -0.21 1.09 -0.90 2.37 5.08 -0.86 0.96 114.58 122.12 2pmr h GLU 8 Ca -0.00 -0.10 -0.01 0.00 -1.00 0.00 0.00 59.36 58.24 2pmr h GLU 8 Cb 0.20 -0.23 -0.04 0.00 0.50 0.00 0.00 28.75 29.18 2pmr h GLU 8 CO 0.00 0.77 0.51 0.87 -1.00 0.00 0.00 179.01 180.17 2pmr h LYS 9 N 1.10 1.24 -0.09 2.33 6.56 -1.10 -1.55 116.57 125.06 2pmr h LYS 9 Ca 0.29 -0.13 -0.13 0.00 -1.06 0.00 0.00 60.65 59.62 2pmr h LYS 9 Cb -0.04 -0.25 -0.01 0.00 -0.57 0.00 0.00 32.23 31.36 2pmr h LYS 9 CO -0.05 0.89 -0.52 -0.44 -2.06 0.00 0.00 179.45 177.27 2pmr h ASP 10 N 1.25 0.28 -0.30 0.86 3.32 -0.67 -0.78 116.42 120.38 2pmr h ASP 10 Ca 0.32 -0.14 -0.02 0.00 0.02 0.00 0.00 57.03 57.21 2pmr h ASP 10 Cb -0.00 -0.08 -0.01 0.00 0.22 0.00 0.00 39.33 39.45 2pmr h ASP 10 CO -0.05 0.75 0.13 -0.07 -1.72 0.00 0.00 179.24 178.27 2pmr h LEU 11 N 0.20 0.41 -0.55 1.55 3.38 -0.46 -1.67 115.31 118.18 2pmr h LEU 11 Ca 0.01 -0.15 -0.04 0.00 0.09 0.00 0.00 57.88 57.79 2pmr h LEU 11 Cb 0.98 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.60 2pmr h LEU 11 CO 0.08 0.45 0.20 -0.08 0.09 0.00 0.00 178.44 179.18 2pmr h GLU 12 N 0.35 0.84 -0.86 1.13 4.57 -1.13 -2.79 114.58 116.69 2pmr h GLU 12 Ca 0.10 -0.17 -0.02 0.00 -1.18 0.00 0.00 59.36 58.09 2pmr h GLU 12 Cb 0.16 -0.13 -0.04 0.00 -0.16 0.00 0.00 28.75 28.58 2pmr h GLU 12 CO -0.01 0.75 0.44 1.25 -1.18 0.00 0.00 179.01 180.27 2pmr h LEU 13 N 0.76 1.09 -0.55 1.64 5.85 -1.02 -1.78 115.31 121.29 2pmr h LEU 13 Ca 0.18 -0.11 0.01 0.00 0.84 0.00 0.00 57.88 58.80 2pmr h LEU 13 Cb 0.24 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 40.97 2pmr h LEU 13 CO -0.01 0.89 0.37 0.25 -0.34 0.00 0.00 178.44 179.60 2pmr h LEU 14 N 1.21 0.63 -0.50 2.25 5.85 -1.14 -0.45 115.31 123.15 2pmr h LEU 14 Ca 0.30 -0.02 -0.01 0.00 0.84 0.00 0.00 57.88 59.00 2pmr h LEU 14 Cb 0.06 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 40.91 2pmr h LEU 14 CO -0.04 0.46 0.29 -0.33 -0.34 0.00 0.00 178.44 178.47 2pmr h GLU 15 N 0.75 0.69 -0.43 1.25 4.39 -1.19 -0.19 114.58 119.85 2pmr h GLU 15 Ca 0.20 -0.07 -0.02 0.00 0.34 0.00 0.00 59.36 59.81 2pmr h GLU 15 Cb -0.08 -0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 28.41 2pmr h GLU 15 CO -0.05 0.52 0.19 0.87 -1.16 0.00 0.00 179.01 179.39 2pmr h LYS 16 N 0.67 0.63 -0.36 2.33 1.57 -1.04 -1.63 116.57 118.74 2pmr h LYS 16 Ca 0.18 -0.10 -0.07 0.00 -1.87 0.00 0.00 60.65 58.78 2pmr h LYS 16 Cb 0.02 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.20 2pmr h LYS 16 CO -0.03 0.56 -0.09 -0.91 -0.57 0.00 0.00 179.45 178.41 2pmr h ASN 17 N 0.56 0.59 -0.56 0.86 2.35 -0.83 -1.71 115.58 116.84 2pmr h ASN 17 Ca 0.15 -0.15 -0.02 0.00 -0.55 0.00 0.00 56.30 55.73 2pmr h ASN 17 Cb 0.15 -0.16 -0.03 0.00 0.05 0.00 0.00 38.32 38.34 2pmr h ASN 17 CO -0.02 0.71 0.26 -0.07 -1.65 0.00 0.00 177.43 176.67 2pmr h LEU 18 N 0.56 0.73 -0.71 1.61 3.38 -0.78 -2.99 115.31 117.11 2pmr h LEU 18 Ca 0.11 -0.14 -0.06 0.00 0.09 0.00 0.00 57.88 57.88 2pmr h LEU 18 Cb 0.49 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.02 2pmr h LEU 18 CO 0.03 0.67 0.21 0.24 0.09 0.00 0.00 178.44 179.67 2pmr h MET 19 N 0.75 1.11 -0.22 1.13 2.86 -0.87 -2.03 114.93 117.67 2pmr h MET 19 Ca 0.19 -0.25 0.06 0.00 -2.06 0.00 0.00 59.70 57.65 2pmr h MET 19 Cb 0.13 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.63 2pmr h MET 19 CO -0.02 0.96 0.26 1.49 1.06 0.00 0.00 176.91 180.65 2pmr h GLU 20 N 1.05 0.00 0.00 1.72 4.81 -1.20 -2.74 114.58 118.22 2pmr h GLU 20 Ca 0.23 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.46 2pmr h GLU 20 Cb 0.33 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.71 2pmr h GLU 20 CO -0.00 0.00 -1.01 -1.33 -0.73 0.00 0.00 179.01 175.93 2pmr n MET 21 N -3.71 0.08 0.27 1.92 2.81 -0.78 -4.59 117.12 113.11 2pmr n MET 21 Ca 0.02 -0.02 0.18 0.00 -1.81 0.00 0.00 57.70 56.08 2pmr n MET 21 Cb 0.39 -1.51 0.97 0.00 -0.71 0.00 0.00 33.22 32.35 2pmr n MET 21 CO 0.00 0.00 0.00 0.87 1.51 0.00 0.00 175.97 178.35 2pmr h LYS 22 N 0.00 0.00 -0.01 0.03 1.57 -1.32 -0.11 116.57 116.73 2pmr h LYS 22 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2pmr h LYS 22 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.87 2pmr h LYS 22 CO 0.00 0.00 -0.24 -1.13 -0.57 0.00 0.00 179.45 177.51 2pmr n SER 23 N -2.74 0.94 -4.69 0.86 3.41 -1.26 -4.86 113.62 105.27 2pmr n SER 23 Ca -0.02 -0.83 -0.41 0.00 -0.26 0.00 0.00 58.87 57.35 2pmr n SER 23 Cb 0.06 0.11 -0.04 0.00 -0.26 0.00 0.00 64.21 64.07 2pmr n SER 23 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2pmr s ILE 24 N -2.51 4.96 -0.13 -1.33 1.01 -0.06 -5.02 121.20 118.12 2pmr s ILE 24 Ca 0.25 1.51 -0.29 0.00 0.00 0.00 0.00 60.65 62.12 2pmr s ILE 24 Cb 0.19 -4.08 -0.01 0.00 0.01 0.00 0.00 42.46 38.57 2pmr s ILE 24 CO 0.52 0.13 1.14 -0.54 0.00 0.00 0.00 174.94 176.18 2pmr s LYS 25 N 1.55 4.32 0.05 2.79 -0.14 -1.26 -5.03 119.74 122.02 2pmr s LYS 25 Ca 0.37 1.54 0.05 0.00 -1.36 0.00 0.00 55.97 56.56 2pmr s LYS 25 Cb -0.17 -3.62 -0.04 0.00 -1.68 0.00 0.00 37.83 32.32 2pmr s LYS 25 CO 0.15 -0.52 -0.07 -0.51 -0.76 0.00 0.00 175.35 173.64 2pmr s LEU 26 N 2.71 3.17 0.91 3.17 1.43 -1.26 -5.12 118.68 123.68 2pmr s LEU 26 Ca 0.51 -0.23 -0.11 0.00 -1.03 0.00 0.00 54.13 53.27 2pmr s LEU 26 Cb -0.20 -1.88 0.13 0.00 0.03 0.00 0.00 46.19 44.27 2pmr s LEU 26 CO 0.16 0.23 1.09 -0.94 0.23 0.00 0.00 176.35 177.12 2pmr s SER 27 N -1.81 3.36 0.26 2.29 1.04 -1.26 -4.79 113.70 112.78 2pmr s SER 27 Ca 0.20 1.53 -0.02 0.00 0.48 0.00 0.00 55.95 58.14 2pmr s SER 27 Cb -0.11 -2.21 0.45 0.00 0.10 0.00 0.00 66.02 64.25 2pmr s SER 27 CO 0.11 -2.72 1.84 0.44 0.98 0.00 0.00 173.24 173.90 2pmr h ASP 28 N -1.60 0.88 -0.37 7.02 3.32 -2.00 0.49 116.42 124.16 2pmr h ASP 28 Ca -0.50 0.03 -0.12 0.00 0.02 0.00 0.00 57.03 56.47 2pmr h ASP 28 Cb 1.28 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 40.67 2pmr h ASP 28 CO 0.54 0.52 -0.21 0.44 -1.72 0.00 0.00 179.24 178.80 2pmr h ASP 29 N 0.99 0.88 -0.65 6.45 3.32 -1.99 -0.80 116.42 124.61 2pmr h ASP 29 Ca 0.44 -0.32 -0.08 0.00 0.02 0.00 0.00 57.03 57.09 2pmr h ASP 29 Cb 0.33 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.62 2pmr h ASP 29 CO -0.23 1.06 0.10 -0.33 -1.72 0.00 0.00 179.24 178.12 2pmr h GLU 30 N 0.75 1.09 -0.60 3.56 5.08 -1.80 -1.80 114.58 120.85 2pmr h GLU 30 Ca 0.10 -0.30 0.00 0.00 -1.00 0.00 0.00 59.36 58.17 2pmr h GLU 30 Cb 0.74 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.84 2pmr h GLU 30 CO 0.06 1.01 0.38 0.93 -1.00 0.00 0.00 179.01 180.38 2pmr h GLU 31 N 1.01 0.80 -0.36 2.33 5.08 -0.63 -1.27 114.58 121.54 2pmr h GLU 31 Ca 0.20 -0.06 -0.09 0.00 -1.00 0.00 0.00 59.36 58.41 2pmr h GLU 31 Cb 0.45 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.51 2pmr h GLU 31 CO 0.01 0.55 -0.15 0.00 -1.00 0.00 0.00 179.01 178.43 2pmr h ALA 32 N 1.59 1.07 -0.36 3.43 0.00 -0.70 0.56 119.26 124.85 2pmr h ALA 32 Ca 0.22 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 54.79 2pmr h ALA 32 Cb -0.06 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 2pmr h ALA 32 CO -0.04 0.57 0.13 0.28 0.00 0.00 0.00 179.25 180.18 2pmr h VAL 33 N 0.59 1.20 -0.41 0.00 2.07 -0.57 -0.78 116.25 118.36 2pmr h VAL 33 Ca 0.10 -0.64 -0.01 0.00 0.82 0.00 0.00 66.70 66.97 2pmr h VAL 33 Cb 0.59 0.94 -0.02 0.00 -1.52 0.00 0.00 31.29 31.28 2pmr h VAL 33 CO 0.04 0.22 0.23 0.58 0.02 0.00 0.00 177.57 178.66 2pmr h VAL 34 N 0.44 1.15 -0.81 2.57 2.07 -0.91 -1.24 116.25 119.52 2pmr h VAL 34 Ca 0.12 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.26 2pmr h VAL 34 Cb 0.22 0.66 -0.04 0.00 -1.52 0.00 0.00 31.29 30.62 2pmr h VAL 34 CO -0.01 0.16 0.52 -0.33 0.02 0.00 0.00 177.57 177.93 2pmr h GLU 35 N 0.53 1.07 -0.59 1.57 5.08 -0.75 -0.34 114.58 121.15 2pmr h GLU 35 Ca 0.14 -0.08 0.02 0.00 -1.00 0.00 0.00 59.36 58.45 2pmr h GLU 35 Cb 0.05 -0.24 -0.04 0.00 0.50 0.00 0.00 28.75 29.03 2pmr h GLU 35 CO -0.02 0.73 0.37 -0.09 -1.00 0.00 0.00 179.01 179.00 2pmr h ARG 36 N 1.10 0.72 -0.67 2.33 2.43 -0.85 -0.43 114.38 119.01 2pmr h ARG 36 Ca 0.29 -0.04 0.01 0.00 -0.81 0.00 0.00 59.98 59.43 2pmr h ARG 36 Cb -0.10 -0.16 -0.04 0.00 -0.42 0.00 0.00 29.97 29.25 2pmr h ARG 36 CO -0.06 0.48 0.44 0.00 -1.51 0.00 0.00 179.97 179.32 2pmr h ALA 37 N 1.25 0.86 -0.70 2.80 0.00 -0.52 -1.20 119.26 121.75 2pmr h ALA 37 Ca 0.23 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.05 2pmr h ALA 37 Cb -0.02 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.49 2pmr h ALA 37 CO -0.08 0.25 0.23 -0.07 0.00 0.00 0.00 179.25 179.58 2pmr h LEU 38 N 0.89 0.99 -0.49 0.00 3.38 -0.68 0.60 115.31 119.99 2pmr h LEU 38 Ca 0.25 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 2pmr h LEU 38 Cb -0.07 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.40 2pmr h LEU 38 CO -0.07 0.91 0.26 0.78 0.09 0.00 0.00 178.44 180.41 2pmr h ASN 39 N 1.03 0.62 0.53 -0.43 2.35 -0.57 -0.70 115.58 118.41 2pmr h ASN 39 Ca 0.23 -0.10 -0.12 0.00 -0.55 0.00 0.00 56.30 55.77 2pmr h ASN 39 Cb 0.27 -0.16 -0.02 0.00 0.05 0.00 0.00 38.32 38.46 2pmr h ASN 39 CO -0.01 0.54 -0.55 1.88 -1.65 0.00 0.00 177.43 177.63 2pmr h TYR 40 N 0.65 0.03 -0.23 1.19 -1.99 -0.93 -1.14 116.97 114.55 2pmr h TYR 40 Ca 0.17 -0.01 -0.01 0.00 2.00 0.00 0.00 58.73 60.88 2pmr h TYR 40 Cb 0.06 -0.01 -0.01 0.00 2.00 0.00 0.00 36.73 38.77 2pmr h TYR 40 CO -0.02 0.57 0.12 -0.09 -0.00 0.00 0.00 178.16 178.74 2pmr h ARG 41 N 0.02 0.33 -0.84 4.88 1.12 -0.64 0.81 114.38 120.05 2pmr h ARG 41 Ca -0.00 -0.04 0.02 0.00 -1.11 0.00 0.00 59.98 58.85 2pmr h ARG 41 Cb 0.98 -0.06 -0.05 0.00 -0.01 0.00 0.00 29.97 30.83 2pmr h ARG 41 CO 0.07 0.32 0.55 -0.44 -3.11 0.00 0.00 179.97 177.35 2pmr h ASP 42 N 0.25 0.92 -0.56 -3.80 3.32 -0.79 -1.88 116.42 113.89 2pmr h ASP 42 Ca 0.08 -0.01 -0.07 0.00 0.02 0.00 0.00 57.03 57.05 2pmr h ASP 42 Cb 0.09 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.40 2pmr h ASP 42 CO -0.01 0.64 0.10 0.44 -1.72 0.00 0.00 179.24 178.70 2pmr h ASP 43 N 1.08 0.91 -0.60 6.45 3.32 -0.94 -1.55 116.42 125.08 2pmr h ASP 43 Ca 0.33 -0.19 0.06 0.00 0.02 0.00 0.00 57.03 57.24 2pmr h ASP 43 Cb -0.04 -0.24 -0.05 0.00 0.22 0.00 0.00 39.33 39.22 2pmr h ASP 43 CO -0.10 0.90 0.31 -1.28 -1.72 0.00 0.00 179.24 177.35 2pmr h SER 44 N 0.90 0.44 -0.40 6.45 0.87 -0.08 -0.54 113.55 121.18 2pmr h SER 44 Ca 0.19 0.04 -0.03 0.00 -1.23 0.00 0.00 61.79 60.75 2pmr h SER 44 Cb 0.38 -0.04 -0.02 0.00 -0.44 0.00 0.00 62.40 62.28 2pmr h SER 44 CO 0.01 0.28 0.13 0.58 -0.53 0.00 0.00 176.83 177.30 2pmr h VAL 45 N 0.58 1.22 -0.19 2.23 2.07 -0.89 0.32 116.25 121.57 2pmr h VAL 45 Ca 0.28 -0.71 0.05 0.00 0.82 0.00 0.00 66.70 67.14 2pmr h VAL 45 Cb 0.20 0.92 -0.05 0.00 -1.52 0.00 0.00 31.29 30.84 2pmr h VAL 45 CO -0.19 0.25 -0.15 0.22 0.02 0.00 0.00 177.57 177.72 2pmr h TYR 46 N 0.51 -0.36 -0.31 1.57 3.20 -0.82 -0.94 116.97 119.81 2pmr h TYR 46 Ca 0.13 0.03 -0.13 0.00 3.14 0.00 0.00 58.73 61.90 2pmr h TYR 46 Cb 0.26 0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.71 2pmr h TYR 46 CO 0.01 -0.21 -0.33 1.88 -1.64 0.00 0.00 178.16 177.87 2pmr h TYR 47 N -0.15 0.79 -0.18 -3.82 0.05 -0.98 -2.64 116.97 110.04 2pmr h TYR 47 Ca 0.12 -0.21 0.03 0.00 0.05 0.00 0.00 58.73 58.71 2pmr h TYR 47 Cb 0.32 -0.18 -0.03 0.00 1.01 0.00 0.00 36.73 37.86 2pmr h TYR 47 CO -0.29 0.92 0.02 1.25 -1.05 0.00 0.00 178.16 179.00 2pmr h LEU 48 N 0.57 -0.03 -1.19 3.88 5.85 -0.63 -0.35 115.31 123.42 2pmr h LEU 48 Ca 0.06 0.03 -0.08 0.00 0.84 0.00 0.00 57.88 58.74 2pmr h LEU 48 Cb 0.84 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.91 2pmr h LEU 48 CO 0.07 0.01 -0.27 -0.33 -0.34 0.00 0.00 178.44 177.58 2pmr h GLU 49 N 0.08 0.22 0.00 1.25 5.08 -1.10 -1.03 114.58 119.08 2pmr h GLU 49 Ca 0.08 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 2pmr h GLU 49 Cb 0.09 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.32 2pmr h GLU 49 CO -0.12 0.48 0.00 1.63 -1.00 0.00 0.00 179.01 180.00 2pmr n LYS 50 N -4.15 0.41 -0.82 2.33 5.02 -1.00 -4.92 118.16 115.03 2pmr n LYS 50 Ca -0.01 0.03 0.00 0.00 -2.02 0.00 0.00 58.31 56.30 2pmr n LYS 50 Cb 0.37 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.88 2pmr n LYS 50 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2pmr n GLY 51 N 1.03 0.58 3.41 0.72 0.00 -0.39 -4.99 105.19 105.55 2pmr n GLY 51 Ca 0.13 -0.14 -0.44 0.00 0.00 0.00 0.00 46.02 45.57 2pmr n GLY 51 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2pmr n ASP 52 N 0.25 5.35 -0.01 1.61 2.03 -0.19 -4.86 116.55 120.73 2pmr n ASP 52 Ca 0.00 -3.00 -0.05 0.00 0.52 0.00 0.00 54.79 52.26 2pmr n ASP 52 Cb 0.00 -1.49 0.16 0.00 -0.72 0.00 0.00 41.12 39.07 2pmr n ASP 52 CO 0.00 0.00 0.00 0.45 -1.92 0.00 0.00 177.20 175.73 2pmr h HIS 53 N 6.92 0.63 0.08 -0.67 3.86 -1.89 -1.56 115.15 122.51 2pmr h HIS 53 Ca 0.26 -0.15 -0.00 0.00 -1.16 0.00 0.00 60.37 59.32 2pmr h HIS 53 Cb 0.87 -0.15 0.00 0.00 1.06 0.00 0.00 27.41 29.19 2pmr h HIS 53 CO 0.96 0.78 -0.04 0.82 0.86 0.00 0.00 177.93 181.31 2pmr h ILE 54 N 0.48 1.00 -0.56 2.45 1.08 -1.95 0.31 117.51 120.31 2pmr h ILE 54 Ca 0.06 -0.27 -0.06 0.00 -0.39 0.00 0.00 64.86 64.21 2pmr h ILE 54 Cb 0.73 1.17 -0.02 0.00 -3.07 0.00 0.00 36.82 35.63 2pmr h ILE 54 CO 0.06 0.07 0.13 0.74 -0.69 0.00 0.00 178.15 178.45 2pmr h THR 55 N -0.23 1.25 -0.37 -0.27 2.02 -1.94 -1.61 112.91 111.75 2pmr h THR 55 Ca -0.01 -0.89 0.03 0.00 0.77 0.00 0.00 66.41 66.30 2pmr h THR 55 Cb 0.20 0.76 -0.03 0.00 -1.74 0.00 0.00 68.15 67.33 2pmr h THR 55 CO 0.02 0.33 0.18 -1.28 0.37 0.00 0.00 175.52 175.14 2pmr h SER 56 N 0.80 0.26 -0.43 4.18 0.87 -1.13 -1.14 113.55 116.96 2pmr h SER 56 Ca 0.17 0.02 -0.03 0.00 -1.23 0.00 0.00 61.79 60.73 2pmr h SER 56 Cb 0.35 -0.03 -0.02 0.00 -0.44 0.00 0.00 62.40 62.27 2pmr h SER 56 CO 0.00 0.19 0.16 0.15 -0.53 0.00 0.00 176.83 176.80 2pmr h PHE 57 N 0.37 0.67 -0.95 2.24 3.57 -0.73 -2.20 116.94 119.91 2pmr h PHE 57 Ca 0.16 -0.06 0.08 0.00 3.53 0.00 0.00 57.97 61.68 2pmr h PHE 57 Cb 0.07 -0.20 -0.07 0.00 2.79 0.00 0.00 35.95 38.54 2pmr h PHE 57 CO -0.10 0.59 0.59 0.78 -2.23 0.00 0.00 178.31 177.94 2pmr h GLY 58 N 0.55 1.47 0.90 2.40 0.00 -1.01 -1.20 103.07 106.19 2pmr h GLY 58 Ca 0.14 -0.42 -0.03 0.00 0.00 0.00 0.00 47.33 47.02 2pmr h GLY 58 CO -0.01 0.25 0.08 0.00 0.00 0.00 0.00 176.54 176.86 2pmr h ILE 60 N 0.35 1.41 -0.20 0.00 6.09 -1.11 -1.68 117.51 122.37 2pmr h ILE 60 Ca 0.10 -2.28 -0.14 0.00 -1.37 0.00 0.00 64.86 61.17 2pmr h ILE 60 Cb 0.28 2.23 -0.01 0.00 0.47 0.00 0.00 36.82 39.79 2pmr h ILE 60 CO -0.00 0.68 -0.46 0.71 -3.07 0.00 0.00 178.15 176.01 2pmr h THR 61 N 0.22 1.31 -0.43 2.19 1.35 -1.24 -1.19 112.91 115.13 2pmr h THR 61 Ca -0.04 -1.66 0.01 0.00 -0.55 0.00 0.00 66.41 64.17 2pmr h THR 61 Cb 1.37 1.66 -0.02 0.00 -1.73 0.00 0.00 68.15 69.42 2pmr h THR 61 CO 0.13 0.52 0.28 0.22 -0.25 0.00 0.00 175.52 176.41 2pmr h TYR 62 N 0.42 0.52 -0.83 4.73 3.20 -1.15 -1.13 116.97 122.73 2pmr h TYR 62 Ca 0.03 0.01 0.03 0.00 3.14 0.00 0.00 58.73 61.94 2pmr h TYR 62 Cb 0.97 -0.17 -0.05 0.00 1.54 0.00 0.00 36.73 39.01 2pmr h TYR 62 CO 0.04 0.32 0.53 0.00 -1.64 0.00 0.00 178.16 177.41 2pmr h ALA 63 N 1.17 1.09 -0.89 1.82 0.00 -1.04 -1.62 119.26 119.78 2pmr h ALA 63 Ca 0.16 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 2pmr h ALA 63 Cb -0.05 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.42 2pmr h ALA 63 CO -0.05 0.36 0.53 0.45 0.00 0.00 0.00 179.25 180.54 2pmr h HIS 64 N 1.03 1.19 -0.45 0.00 3.86 -0.80 -1.85 115.15 118.13 2pmr h HIS 64 Ca 0.33 -0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.53 2pmr h HIS 64 Cb 0.02 -0.39 -0.02 0.00 1.06 0.00 0.00 27.41 28.08 2pmr h HIS 64 CO -0.03 0.80 0.28 0.78 0.86 0.00 0.00 177.93 180.63 2pmr h GLY 65 N 1.25 0.64 0.68 2.45 0.00 -0.38 0.18 103.07 107.88 2pmr h GLY 65 Ca 0.32 -0.26 0.03 0.00 0.00 0.00 0.00 47.33 47.43 2pmr h GLY 65 CO -0.06 0.25 -0.01 1.41 0.00 0.00 0.00 176.54 178.13 2pmr h LEU 66 N 0.60 -0.11 -0.35 3.11 3.38 -1.07 -2.18 115.31 118.69 2pmr h LEU 66 Ca 0.16 0.05 -0.16 0.00 0.09 0.00 0.00 57.88 58.02 2pmr h LEU 66 Cb -0.03 0.09 -0.00 0.00 0.09 0.00 0.00 40.66 40.80 2pmr h LEU 66 CO -0.03 -0.03 -0.42 -0.07 0.09 0.00 0.00 178.44 177.98 2pmr h LEU 67 N 0.04 0.98 -1.35 1.67 3.38 -1.15 -3.14 115.31 115.74 2pmr h LEU 67 Ca 0.09 -0.48 -0.06 0.00 0.09 0.00 0.00 57.88 57.52 2pmr h LEU 67 Cb 0.12 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.58 2pmr h LEU 67 CO -0.17 1.27 -0.17 0.44 0.09 0.00 0.00 178.44 179.90 2pmr h ASP 68 N 0.72 0.21 -0.36 -0.43 3.32 -0.52 -0.62 116.42 118.74 2pmr h ASP 68 Ca 0.05 -0.05 0.04 0.00 0.02 0.00 0.00 57.03 57.09 2pmr h ASP 68 Cb 1.02 -0.06 -0.04 0.00 0.22 0.00 0.00 39.33 40.47 2pmr h ASP 68 CO 0.10 0.41 0.11 0.77 -1.72 0.00 0.00 179.24 178.91 2pmr h SER 69 N 0.21 0.11 -0.68 6.45 4.64 -1.35 -0.08 113.55 122.85 2pmr h SER 69 Ca 0.04 0.04 -0.08 0.00 -0.47 0.00 0.00 61.79 61.33 2pmr h SER 69 Cb 0.43 0.04 -0.03 0.00 -0.31 0.00 0.00 62.40 62.53 2pmr h SER 69 CO 0.03 0.10 0.13 -0.07 -0.87 0.00 0.00 176.83 176.15 2pmr h LEU 70 N 0.26 1.07 -1.14 5.97 3.38 -1.33 -0.46 115.31 123.06 2pmr h LEU 70 Ca 0.16 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 2pmr h LEU 70 Cb 0.15 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 2pmr h LEU 70 CO -0.18 1.04 0.38 0.03 0.09 0.00 0.00 178.44 179.80 2pmr h ARG 71 N 1.04 0.97 -0.18 1.13 3.08 -0.77 -0.73 114.38 118.93 2pmr h ARG 71 Ca 0.21 -0.11 -0.06 0.00 0.07 0.00 0.00 59.98 60.09 2pmr h ARG 71 Cb 0.41 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 30.27 2pmr h ARG 71 CO 0.01 0.72 -0.14 0.52 -1.07 0.00 0.00 179.97 180.01 2pmr h MET 72 N 0.98 0.41 -0.03 0.04 2.86 -0.63 0.89 114.93 119.45 2pmr h MET 72 Ca 0.25 -0.20 -0.06 0.00 -2.06 0.00 0.00 59.70 57.62 2pmr h MET 72 Cb 0.04 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.69 2pmr h MET 72 CO -0.04 0.75 -0.29 -0.07 1.06 0.00 0.00 176.91 178.32 2pmr h LEU 73 N 0.07 0.04 -1.31 1.22 3.38 -0.79 -1.63 115.31 116.30 2pmr h LEU 73 Ca 0.03 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2pmr h LEU 73 Cb 0.66 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.40 2pmr h LEU 73 CO 0.04 0.33 0.00 1.41 0.09 0.00 0.00 178.44 180.31 2pmr n HIS 74 N -4.18 0.28 -2.69 1.13 8.25 -0.31 -4.94 115.22 112.77 2pmr n HIS 74 Ca -0.02 -0.14 -0.22 0.00 -0.26 0.00 0.00 57.72 57.08 2pmr n HIS 74 Cb 0.35 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.47 2pmr n HIS 74 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 2pmr n ARG 75 N 0.52 -3.20 0.09 -0.41 1.74 -0.61 -4.87 116.66 109.91 2pmr n ARG 75 Ca 0.16 0.97 -0.13 0.00 -0.77 0.00 0.00 57.85 58.09 2pmr n ARG 75 Cb 0.37 -5.74 -0.07 0.00 -1.02 0.00 0.00 32.46 26.00 2pmr n ARG 75 CO 0.00 0.00 0.00 0.82 -1.52 0.00 0.00 177.63 176.93 2pmr h ILE 76 N -0.65 1.47 -2.98 0.55 2.04 -1.09 -3.46 117.51 113.40 2pmr h ILE 76 Ca -0.52 -2.76 -0.43 0.00 1.00 0.00 0.00 64.86 62.16 2pmr h ILE 76 Cb 1.37 2.64 -0.14 0.00 -0.74 0.00 0.00 36.82 39.95 2pmr h ILE 76 CO 0.58 0.81 -0.71 0.27 0.00 0.00 0.00 178.15 179.11 2pmr s ILE 77 N -3.00 1.52 0.00 -0.67 -4.36 -1.05 -5.01 121.20 108.62 2pmr s ILE 77 Ca -0.04 -2.14 0.00 0.00 -0.26 0.00 0.00 60.65 58.21 2pmr s ILE 77 Cb 0.09 -2.14 0.00 0.00 1.25 0.00 0.00 42.46 41.65 2pmr s ILE 77 CO 0.86 -0.52 0.21 -1.84 0.24 0.00 0.00 174.94 173.89