#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mgs s LYS 25 N 0.00 2.15 -1.09 1.97 3.01 -1.26 -4.67 119.74 119.85 3mgs s LYS 25 Ca 0.00 -2.21 -0.14 0.00 -1.01 0.00 0.00 55.97 52.61 3mgs s LYS 25 Cb 0.00 -3.56 0.14 0.00 -1.01 0.00 0.00 37.83 33.40 3mgs s LYS 25 CO 0.00 -1.10 0.35 -2.13 0.51 0.00 0.00 175.35 172.97 3mgs n ARG 26 N 3.92 -1.65 -0.10 1.68 0.63 -1.26 -3.63 116.66 116.26 3mgs n ARG 26 Ca 0.03 0.08 0.00 0.00 -0.92 0.00 0.00 57.85 57.04 3mgs n ARG 26 Cb 0.39 -4.56 0.00 0.00 0.45 0.00 0.00 32.46 28.74 3mgs n ARG 26 CO 0.00 0.00 0.00 -2.13 -2.51 0.00 0.00 177.63 172.99 3mgs n ARG 27 N -3.37 0.00 -1.68 -0.14 3.00 -1.26 -4.79 116.66 108.42 3mgs n ARG 27 Ca 0.07 0.00 -0.51 0.00 -0.00 0.00 0.00 57.85 57.40 3mgs n ARG 27 Cb 0.46 0.00 -0.06 0.00 0.00 0.00 0.00 32.46 32.87 3mgs n ARG 27 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 3mgs n LYS 28 N 0.82 1.76 -1.84 -0.14 4.81 -1.24 -4.88 118.16 117.45 3mgs n LYS 28 Ca 0.00 0.64 -0.40 0.00 -0.87 0.00 0.00 58.31 57.68 3mgs n LYS 28 Cb 0.00 -2.41 0.01 0.00 0.02 0.00 0.00 35.03 32.65 3mgs n LYS 28 CO 0.00 0.00 0.00 0.95 1.17 0.00 0.00 177.40 179.52 3mgs s THR 29 N 3.29 2.16 0.20 3.15 -4.23 -1.26 -4.84 115.64 114.11 3mgs s THR 29 Ca 0.92 0.14 -0.31 0.00 -1.18 0.00 0.00 61.69 61.27 3mgs s THR 29 Cb -0.84 -3.09 -0.11 0.00 1.34 0.00 0.00 72.50 69.81 3mgs s THR 29 CO 0.54 0.02 1.58 0.00 -0.54 0.00 0.00 174.62 176.23 3mgs s ARG 30 N -2.33 4.19 -0.61 3.99 1.70 -1.26 -4.98 118.95 119.66 3mgs s ARG 30 Ca 0.58 2.43 -0.10 0.00 -0.47 0.00 0.00 55.73 58.17 3mgs s ARG 30 Cb -0.43 -3.11 0.16 0.00 -0.57 0.00 0.00 34.95 30.99 3mgs s ARG 30 CO 0.57 -0.61 0.51 0.21 -1.08 0.00 0.00 175.30 174.90 3mgs s LYS 31 N 0.67 2.88 0.43 3.89 2.47 -1.26 -5.08 119.74 123.75 3mgs s LYS 31 Ca 0.68 -2.11 -0.21 0.00 -1.56 0.00 0.00 55.97 52.77 3mgs s LYS 31 Cb -0.45 -4.08 -0.10 0.00 -1.46 0.00 0.00 37.83 31.73 3mgs s LYS 31 CO 0.36 -1.24 0.97 -1.83 0.16 0.00 0.00 175.35 173.77 3mgs s GLU 32 N 0.77 4.17 0.35 4.03 -1.05 -1.26 -5.07 118.70 120.63 3mgs s GLU 32 Ca 0.11 1.20 -0.01 0.00 -0.15 0.00 0.00 54.97 56.12 3mgs s GLU 32 Cb -0.21 -2.22 0.00 0.00 -0.44 0.00 0.00 34.13 31.26 3mgs s GLU 32 CO -0.03 -0.09 0.46 -1.13 0.95 0.00 0.00 175.26 175.42 3mgs n SER 33 N -0.59 -1.29 -0.60 0.83 3.41 -1.26 -5.06 113.62 109.06 3mgs n SER 33 Ca 0.07 -2.90 0.12 0.00 -0.26 0.00 0.00 58.87 55.90 3mgs n SER 33 Cb 0.53 2.43 0.40 0.00 -0.26 0.00 0.00 64.21 67.32 3mgs n SER 33 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 3mgs n TYR 34 N -0.58 0.14 -0.26 7.33 4.02 -1.26 -4.71 117.16 121.84 3mgs n TYR 34 Ca 0.01 -0.07 0.03 0.00 -0.01 0.00 0.00 57.90 57.87 3mgs n TYR 34 Cb 0.58 0.00 0.12 0.00 -0.02 0.00 0.00 39.34 40.03 3mgs n TYR 34 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3mgs h ALA 35 N 4.25 0.64 0.00 -0.72 0.00 -1.97 0.59 119.26 122.05 3mgs h ALA 35 Ca 0.00 0.27 -0.05 0.00 0.00 0.00 0.00 54.91 55.13 3mgs h ALA 35 Cb 0.57 0.51 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 3mgs h ALA 35 CO 0.00 -0.42 -0.25 -0.84 0.00 0.00 0.00 179.25 177.74 3mgs h ILE 36 N 0.04 1.05 0.17 0.00 3.07 -1.99 0.20 117.51 120.05 3mgs h ILE 36 Ca 0.39 -0.89 -0.33 0.00 1.55 0.00 0.00 64.86 65.58 3mgs h ILE 36 Cb 0.65 1.50 0.01 0.00 -0.27 0.00 0.00 36.82 38.70 3mgs h ILE 36 CO -0.73 0.24 -1.60 1.88 -1.05 0.00 0.00 178.15 176.89 3mgs h TYR 37 N 0.00 0.66 -0.37 0.16 -1.99 -1.33 -1.69 116.97 112.42 3mgs h TYR 37 Ca -0.00 -0.48 -0.01 0.00 2.00 0.00 0.00 58.73 60.24 3mgs h TYR 37 Cb 0.48 -0.03 -0.02 0.00 2.00 0.00 0.00 36.73 39.16 3mgs h TYR 37 CO 0.00 1.53 0.20 0.28 -0.00 0.00 0.00 178.16 180.17 3mgs h VAL 38 N 0.10 1.15 -0.43 -2.88 2.07 -0.80 -2.28 116.25 113.18 3mgs h VAL 38 Ca -0.28 -0.38 0.05 0.00 0.82 0.00 0.00 66.70 66.91 3mgs h VAL 38 Cb 2.08 0.73 -0.05 0.00 -1.52 0.00 0.00 31.29 32.53 3mgs h VAL 38 CO 0.19 0.15 0.17 0.22 0.02 0.00 0.00 177.57 178.32 3mgs h TYR 39 N 0.47 0.30 0.11 1.57 3.20 -0.58 0.17 116.97 122.20 3mgs h TYR 39 Ca 0.13 0.02 0.01 0.00 3.14 0.00 0.00 58.73 62.03 3mgs h TYR 39 Cb 0.06 -0.07 -0.04 0.00 1.54 0.00 0.00 36.73 38.22 3mgs h TYR 39 CO -0.03 0.12 -0.49 0.87 -1.64 0.00 0.00 178.16 177.00 3mgs h LYS 40 N 0.35 -0.67 -0.77 1.82 1.57 -1.15 -0.65 116.57 117.07 3mgs h LYS 40 Ca 0.20 0.05 0.14 0.00 -1.87 0.00 0.00 60.65 59.17 3mgs h LYS 40 Cb 0.17 0.15 -0.05 0.00 0.08 0.00 0.00 32.23 32.58 3mgs h LYS 40 CO -0.19 -0.45 0.51 0.28 -0.57 0.00 0.00 179.45 179.04 3mgs h VAL 41 N -0.70 0.81 -0.33 0.50 2.07 -0.91 0.17 116.25 117.86 3mgs h VAL 41 Ca -0.01 -0.16 -0.05 0.00 0.82 0.00 0.00 66.70 67.30 3mgs h VAL 41 Cb 0.70 0.30 -0.01 0.00 -1.52 0.00 0.00 31.29 30.77 3mgs h VAL 41 CO -0.27 0.09 0.01 0.25 0.02 0.00 0.00 177.57 177.66 3mgs h LEU 42 N 0.47 0.56 -1.34 2.57 5.85 0.47 -2.19 115.31 121.70 3mgs h LEU 42 Ca 0.38 -0.30 -0.05 0.00 0.84 0.00 0.00 57.88 58.75 3mgs h LEU 42 Cb 0.80 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.67 3mgs h LEU 42 CO -0.13 0.72 -0.07 0.11 -0.34 0.00 0.00 178.44 178.73 3mgs h LYS 43 N 0.38 0.35 -0.61 1.25 1.79 0.44 0.42 116.57 120.59 3mgs h LYS 43 Ca 0.09 -0.08 0.02 0.00 -2.18 0.00 0.00 60.65 58.51 3mgs h LYS 43 Cb 0.43 -0.05 -0.04 0.00 -1.58 0.00 0.00 32.23 31.00 3mgs h LYS 43 CO 0.02 0.44 0.39 1.96 -1.08 0.00 0.00 179.45 181.18 3mgs h GLN 44 N 0.34 0.76 0.04 3.15 4.20 -0.90 -3.01 115.11 119.69 3mgs h GLN 44 Ca 0.07 -0.05 -0.33 0.00 0.06 0.00 0.00 58.65 58.40 3mgs h GLN 44 Cb 0.34 -0.17 -0.04 0.00 0.30 0.00 0.00 27.48 27.91 3mgs h GLN 44 CO 0.02 0.50 -1.94 1.33 -0.67 0.00 0.00 178.83 178.06 3mgs n VAL 45 N -4.70 1.63 -3.54 -0.54 0.24 -0.76 -4.65 118.33 106.00 3mgs n VAL 45 Ca 0.05 -0.74 -0.29 0.00 -2.04 0.00 0.00 64.34 61.32 3mgs n VAL 45 Cb 0.06 -1.21 -0.13 0.00 -1.47 0.00 0.00 33.84 31.09 3mgs n VAL 45 CO 0.00 0.00 0.00 -1.00 -2.14 0.00 0.00 176.83 173.69 3mgs s HIS 46 N -2.57 1.02 0.22 6.34 3.76 0.07 -5.00 115.29 119.13 3mgs s HIS 46 Ca -0.13 -1.73 0.33 0.00 -0.15 0.00 0.00 55.06 53.38 3mgs s HIS 46 Cb 0.07 -1.18 1.47 0.00 1.11 0.00 0.00 32.58 34.05 3mgs s HIS 46 CO 0.79 -0.82 2.03 -1.35 -0.85 0.00 0.00 174.74 174.54 3mgs h PRO 47 N 7.16 0.00 -0.45 8.40 0.11 -1.70 -2.56 132.00 142.96 3mgs h PRO 47 Ca 0.01 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.12 3mgs h PRO 47 Cb 0.97 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.08 3mgs h PRO 47 CO 0.34 0.05 0.00 -0.25 -0.21 0.00 0.00 178.00 177.93 3mgs n ASP 48 N -3.19 3.62 -4.72 -2.05 8.00 -1.26 -4.90 116.55 112.04 3mgs n ASP 48 Ca -0.00 -2.27 -0.35 0.00 0.71 0.00 0.00 54.79 52.87 3mgs n ASP 48 Cb 0.28 -0.39 -0.09 0.00 -0.02 0.00 0.00 41.12 40.90 3mgs n ASP 48 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 3mgs s THR 49 N -1.50 4.83 0.60 -3.53 2.01 -0.96 -5.11 115.64 111.98 3mgs s THR 49 Ca 0.36 -0.04 0.04 0.00 0.31 0.00 0.00 61.69 62.36 3mgs s THR 49 Cb 0.22 -3.11 0.11 0.00 0.01 0.00 0.00 72.50 69.73 3mgs s THR 49 CO 0.19 0.55 0.83 0.61 -0.69 0.00 0.00 174.62 176.11 3mgs n GLY 50 N 2.65 1.21 2.99 4.40 0.00 -1.26 -4.85 105.19 110.33 3mgs n GLY 50 Ca -0.18 -2.11 -0.13 0.00 0.00 0.00 0.00 46.02 43.60 3mgs n GLY 50 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3mgs s ILE 51 N -2.56 -0.19 0.60 -0.61 2.07 -1.26 -5.15 121.20 114.10 3mgs s ILE 51 Ca 0.58 0.22 -0.19 0.00 -1.41 0.00 0.00 60.65 59.85 3mgs s ILE 51 Cb -0.04 -0.37 -0.03 0.00 0.13 0.00 0.00 42.46 42.15 3mgs s ILE 51 CO 0.38 0.09 1.27 -0.94 -1.91 0.00 0.00 174.94 173.83 3mgs s SER 52 N 1.76 5.01 0.48 4.50 1.04 -1.26 -4.78 113.70 120.45 3mgs s SER 52 Ca -0.04 2.56 0.26 0.00 0.48 0.00 0.00 55.95 59.21 3mgs s SER 52 Cb -0.11 -2.61 1.18 0.00 0.10 0.00 0.00 66.02 64.58 3mgs s SER 52 CO -0.08 -1.73 1.95 0.77 0.98 0.00 0.00 173.24 175.13 3mgs h SER 53 N 0.92 0.00 -0.32 7.02 4.64 -2.01 0.17 113.55 123.97 3mgs h SER 53 Ca -0.51 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 60.64 3mgs h SER 53 Cb 1.31 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.40 3mgs h SER 53 CO 0.55 0.18 -0.47 0.11 -0.87 0.00 0.00 176.83 176.33 3mgs h LYS 54 N 0.00 0.89 -0.42 4.77 1.57 -1.99 -1.42 116.57 119.97 3mgs h LYS 54 Ca -0.00 -0.53 -0.09 0.00 -1.87 0.00 0.00 60.65 58.16 3mgs h LYS 54 Cb 0.55 0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.89 3mgs h LYS 54 CO 0.02 1.17 -0.11 0.00 -0.57 0.00 0.00 179.45 179.96 3mgs h ALA 55 N 0.71 1.01 -0.36 3.86 0.00 -1.50 -1.20 119.26 121.78 3mgs h ALA 55 Ca 0.03 -0.31 -0.05 0.00 0.00 0.00 0.00 54.91 54.58 3mgs h ALA 55 Cb 1.08 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.68 3mgs h ALA 55 CO 0.11 0.59 0.00 1.98 0.00 0.00 0.00 179.25 181.94 3mgs h MET 56 N 0.68 0.57 -0.10 0.00 1.85 -0.70 -1.44 114.93 115.79 3mgs h MET 56 Ca 0.12 -0.12 -0.01 0.00 -0.61 0.00 0.00 59.70 59.07 3mgs h MET 56 Cb 0.58 -0.08 -0.00 0.00 0.43 0.00 0.00 31.60 32.53 3mgs h MET 56 CO 0.04 0.59 0.03 1.03 -0.40 0.00 0.00 176.91 178.19 3mgs h SER 57 N 0.54 0.15 -0.46 1.39 0.87 -0.25 0.24 113.55 116.03 3mgs h SER 57 Ca 0.12 -0.22 0.09 0.00 -1.23 0.00 0.00 61.79 60.55 3mgs h SER 57 Cb 0.34 -0.04 -0.09 0.00 -0.44 0.00 0.00 62.40 62.17 3mgs h SER 57 CO 0.01 0.33 -0.15 0.40 -0.53 0.00 0.00 176.83 176.89 3mgs h ILE 58 N -0.04 0.48 -0.99 2.23 1.08 -0.98 -0.98 117.51 118.31 3mgs h ILE 58 Ca 0.03 0.00 0.07 0.00 -0.39 0.00 0.00 64.86 64.57 3mgs h ILE 58 Cb 0.23 0.48 -0.07 0.00 -3.07 0.00 0.00 36.82 34.39 3mgs h ILE 58 CO -0.00 0.00 0.64 0.24 -0.69 0.00 0.00 178.15 178.34 3mgs h MET 59 N -0.04 1.11 -0.30 2.37 2.86 -0.99 0.39 114.93 120.33 3mgs h MET 59 Ca 0.22 -0.07 -0.04 0.00 -2.06 0.00 0.00 59.70 57.76 3mgs h MET 59 Cb 0.38 -0.25 -0.01 0.00 0.06 0.00 0.00 31.60 31.78 3mgs h MET 59 CO -0.50 0.73 0.03 -0.97 1.06 0.00 0.00 176.91 177.27 3mgs h ASN 60 N 1.14 0.49 -0.98 1.22 -1.24 0.08 -1.70 115.58 114.60 3mgs h ASN 60 Ca 0.43 -0.27 0.01 0.00 0.71 0.00 0.00 56.30 57.18 3mgs h ASN 60 Cb 0.20 -0.13 -0.05 0.00 0.73 0.00 0.00 38.32 39.07 3mgs h ASN 60 CO -0.18 0.64 0.64 0.28 -1.29 0.00 0.00 177.43 177.51 3mgs h SER 61 N 0.32 1.14 -0.16 1.15 0.02 -0.60 -2.18 113.55 113.23 3mgs h SER 61 Ca 0.09 -0.04 0.05 0.00 -0.84 0.00 0.00 61.79 61.05 3mgs h SER 61 Cb 0.37 -0.28 -0.05 0.00 0.14 0.00 0.00 62.40 62.57 3mgs h SER 61 CO 0.01 0.84 -0.18 0.15 -1.14 0.00 0.00 176.83 176.50 3mgs h PHE 62 N 1.33 -0.47 -0.36 3.45 3.57 0.17 -0.25 116.94 124.39 3mgs h PHE 62 Ca 0.36 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.84 3mgs h PHE 62 Cb -0.13 0.23 -0.01 0.00 2.79 0.00 0.00 35.95 38.83 3mgs h PHE 62 CO 0.00 -0.26 0.03 0.28 -2.23 0.00 0.00 178.31 176.14 3mgs h VAL 63 N -0.21 1.25 -0.58 1.41 2.07 -0.90 -2.27 116.25 117.02 3mgs h VAL 63 Ca 0.11 -0.90 -0.02 0.00 0.82 0.00 0.00 66.70 66.71 3mgs h VAL 63 Cb 0.37 1.14 -0.03 0.00 -1.52 0.00 0.00 31.29 31.26 3mgs h VAL 63 CO -0.29 0.30 0.29 0.78 0.02 0.00 0.00 177.57 178.67 3mgs h ASN 64 N 0.43 0.74 0.07 0.57 2.35 -1.28 0.11 115.58 118.58 3mgs h ASN 64 Ca 0.11 -0.12 0.02 0.00 -0.55 0.00 0.00 56.30 55.76 3mgs h ASN 64 Cb 0.40 -0.19 -0.05 0.00 0.05 0.00 0.00 38.32 38.54 3mgs h ASN 64 CO 0.01 0.65 -0.34 -0.78 -1.65 0.00 0.00 177.43 175.32 3mgs h ASP 65 N 0.78 -1.01 -0.16 5.81 3.58 -0.89 -1.10 116.42 123.43 3mgs h ASP 65 Ca 0.20 0.12 -0.09 0.00 0.42 0.00 0.00 57.03 57.68 3mgs h ASP 65 Cb 0.10 0.39 -0.02 0.00 1.72 0.00 0.00 39.33 41.52 3mgs h ASP 65 CO -0.03 -0.42 -0.19 0.58 -2.88 0.00 0.00 179.24 176.30 3mgs h VAL 66 N -0.54 1.26 -0.33 2.25 2.07 -1.25 -1.60 116.25 118.11 3mgs h VAL 66 Ca 0.04 -1.21 0.06 0.00 0.82 0.00 0.00 66.70 66.41 3mgs h VAL 66 Cb 0.60 1.23 -0.06 0.00 -1.52 0.00 0.00 31.29 31.54 3mgs h VAL 66 CO -0.23 0.39 -0.02 0.15 0.02 0.00 0.00 177.57 177.88 3mgs h PHE 67 N 0.53 -0.06 -0.54 1.57 3.57 -0.62 -1.81 116.94 119.58 3mgs h PHE 67 Ca 0.08 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.51 3mgs h PHE 67 Cb 0.63 0.08 -0.02 0.00 2.79 0.00 0.00 35.95 39.42 3mgs h PHE 67 CO 0.02 -0.08 -0.04 0.93 -2.23 0.00 0.00 178.31 176.91 3mgs h GLU 68 N 0.07 0.97 -0.49 1.11 5.08 -0.59 -0.28 114.58 120.45 3mgs h GLU 68 Ca 0.16 -0.33 -0.01 0.00 -1.00 0.00 0.00 59.36 58.18 3mgs h GLU 68 Cb 0.23 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 3mgs h GLU 68 CO -0.29 1.00 0.26 0.00 -1.00 0.00 0.00 179.01 178.98 3mgs h ARG 69 N 0.85 0.70 -0.21 2.33 3.08 -0.93 0.48 114.38 120.68 3mgs h ARG 69 Ca 0.15 -0.09 -0.08 0.00 0.07 0.00 0.00 59.98 60.02 3mgs h ARG 69 Cb 0.59 -0.13 -0.00 0.00 0.08 0.00 0.00 29.97 30.50 3mgs h ARG 69 CO 0.04 0.56 -0.20 0.82 -1.07 0.00 0.00 179.97 180.12 3mgs h ILE 70 N 0.65 1.33 -0.63 2.04 2.04 -1.25 -1.28 117.51 120.41 3mgs h ILE 70 Ca 0.17 -1.35 -0.05 0.00 1.00 0.00 0.00 64.86 64.63 3mgs h ILE 70 Cb 0.08 1.74 -0.03 0.00 -0.74 0.00 0.00 36.82 37.87 3mgs h ILE 70 CO -0.03 0.41 0.21 0.00 0.00 0.00 0.00 178.15 178.74 3mgs h ALA 71 N 0.65 1.18 0.30 1.87 0.00 -0.85 -1.18 119.26 121.23 3mgs h ALA 71 Ca 0.03 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.74 3mgs h ALA 71 Cb 0.74 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.28 3mgs h ALA 71 CO 0.05 0.58 -0.15 0.78 0.00 0.00 0.00 179.25 180.50 3mgs h GLY 72 N 1.03 -0.43 0.99 0.00 0.00 0.07 0.17 103.07 104.89 3mgs h GLY 72 Ca 0.21 0.17 0.03 0.00 0.00 0.00 0.00 47.33 47.73 3mgs h GLY 72 CO -0.01 -0.16 0.62 0.83 0.00 0.00 0.00 176.54 177.82 3mgs h GLU 73 N -0.42 1.19 0.33 4.80 4.39 -0.97 -1.61 114.58 122.29 3mgs h GLU 73 Ca -0.04 -0.07 -0.02 0.00 0.34 0.00 0.00 59.36 59.57 3mgs h GLU 73 Cb 0.33 -0.27 0.00 0.00 -0.10 0.00 0.00 28.75 28.71 3mgs h GLU 73 CO 0.06 0.79 -0.16 0.00 -1.16 0.00 0.00 179.01 178.54 3mgs h ALA 74 N 1.43 -0.44 -0.90 3.43 0.00 -0.92 0.51 119.26 122.37 3mgs h ALA 74 Ca 0.36 -0.16 0.19 0.00 0.00 0.00 0.00 54.91 55.30 3mgs h ALA 74 Cb -0.05 0.17 -0.17 0.00 0.00 0.00 0.00 17.79 17.74 3mgs h ALA 74 CO -0.10 -0.63 -0.18 1.03 0.00 0.00 0.00 179.25 179.37 3mgs h SER 75 N -0.67 -0.76 -0.24 0.00 0.87 -0.24 0.63 113.55 113.13 3mgs h SER 75 Ca -0.05 0.27 -0.04 0.00 -1.23 0.00 0.00 61.79 60.75 3mgs h SER 75 Cb 0.47 0.54 -0.01 0.00 -0.44 0.00 0.00 62.40 62.96 3mgs h SER 75 CO 0.07 -0.30 0.01 0.03 -0.53 0.00 0.00 176.83 176.12 3mgs h ARG 76 N 0.01 0.42 -0.02 2.24 3.08 -1.06 -2.21 114.38 116.84 3mgs h ARG 76 Ca 0.45 -0.13 0.03 0.00 0.07 0.00 0.00 59.98 60.41 3mgs h ARG 76 Cb 0.73 -0.04 -0.05 0.00 0.08 0.00 0.00 29.97 30.69 3mgs h ARG 76 CO -0.91 0.59 -0.29 -0.07 -1.07 0.00 0.00 179.97 178.22 3mgs h LEU 77 N 0.20 -0.86 -0.22 3.04 3.38 0.68 0.46 115.31 121.99 3mgs h LEU 77 Ca 0.07 0.12 0.05 0.00 0.09 0.00 0.00 57.88 58.21 3mgs h LEU 77 Cb 0.39 0.35 -0.05 0.00 0.09 0.00 0.00 40.66 41.44 3mgs h LEU 77 CO 0.01 -0.35 -0.13 0.00 0.09 0.00 0.00 178.44 178.06 3mgs h ALA 78 N 0.36 0.05 0.17 1.53 0.00 -0.96 -1.95 119.26 118.46 3mgs h ALA 78 Ca 0.07 0.08 0.01 0.00 0.00 0.00 0.00 54.91 55.07 3mgs h ALA 78 Cb 0.52 0.29 -0.03 0.00 0.00 0.00 0.00 17.79 18.57 3mgs h ALA 78 CO -0.26 -0.55 -0.24 0.45 0.00 0.00 0.00 179.25 178.65 3mgs h HIS 79 N -0.11 -0.64 -1.21 0.00 3.86 -0.99 -0.78 115.15 115.28 3mgs h HIS 79 Ca 0.12 0.01 0.35 0.00 -1.16 0.00 0.00 60.37 59.69 3mgs h HIS 79 Cb 0.29 0.26 -0.06 0.00 1.06 0.00 0.00 27.41 28.97 3mgs h HIS 79 CO -0.29 -0.35 0.86 1.88 0.86 0.00 0.00 177.93 180.89 3mgs h TYR 80 N -0.48 0.09 -0.37 2.45 0.99 0.50 -0.19 116.97 119.96 3mgs h TYR 80 Ca 0.01 0.00 -0.01 0.00 2.00 0.00 0.00 58.73 60.74 3mgs h TYR 80 Cb 0.47 -0.03 -0.00 0.00 1.00 0.00 0.00 36.73 38.17 3mgs h TYR 80 CO -0.20 0.00 0.00 0.09 -0.00 0.00 0.00 178.16 178.06 3mgs n ASN 81 N -4.23 4.51 -3.69 3.88 3.02 -0.44 -4.96 115.26 113.34 3mgs n ASN 81 Ca 0.27 -3.01 -0.28 0.00 -0.03 0.00 0.00 54.58 51.53 3mgs n ASN 81 Cb 1.24 -0.60 -0.00 0.00 -0.61 0.00 0.00 39.78 39.81 3mgs n ASN 81 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3mgs n LYS 82 N -0.14 -3.85 -3.96 3.52 4.01 -0.09 -4.96 118.16 112.70 3mgs n LYS 82 Ca 0.24 0.49 -0.35 0.00 -0.51 0.00 0.00 58.31 58.18 3mgs n LYS 82 Cb 1.01 -5.25 -0.10 0.00 -0.51 0.00 0.00 35.03 30.18 3mgs n LYS 82 CO 0.00 0.00 0.00 1.03 -1.11 0.00 0.00 177.40 177.32 3mgs s ARG 83 N -6.37 3.94 0.00 1.97 1.81 -0.43 -4.98 118.95 114.89 3mgs s ARG 83 Ca 0.55 -0.36 0.26 0.00 -1.72 0.00 0.00 55.73 54.45 3mgs s ARG 83 Cb -0.29 -3.25 0.61 0.00 -0.45 0.00 0.00 34.95 31.57 3mgs s ARG 83 CO 0.67 0.20 1.47 -1.13 -0.68 0.00 0.00 175.30 175.83 3mgs n SER 84 N 3.77 0.90 -4.50 0.23 3.41 -1.26 -4.26 113.62 111.91 3mgs n SER 84 Ca -0.16 -0.72 -0.34 0.00 -0.26 0.00 0.00 58.87 57.39 3mgs n SER 84 Cb 0.52 0.22 -0.12 0.00 -0.26 0.00 0.00 64.21 64.56 3mgs n SER 84 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 3mgs s THR 85 N -2.67 3.61 -0.43 6.66 2.01 -1.26 -5.09 115.64 118.48 3mgs s THR 85 Ca 0.19 -0.48 -0.20 0.00 0.31 0.00 0.00 61.69 61.51 3mgs s THR 85 Cb 0.19 -2.52 0.02 0.00 0.01 0.00 0.00 72.50 70.19 3mgs s THR 85 CO 0.59 0.54 0.60 -0.63 -0.69 0.00 0.00 174.62 175.04 3mgs s ILE 86 N -0.13 4.88 0.00 1.82 1.01 -1.26 -4.92 121.20 122.61 3mgs s ILE 86 Ca 0.01 0.08 0.00 0.00 0.00 0.00 0.00 60.65 60.74 3mgs s ILE 86 Cb -0.13 -4.16 0.00 0.00 0.01 0.00 0.00 42.46 38.18 3mgs s ILE 86 CO 0.03 -0.53 0.00 0.35 0.00 0.00 0.00 174.94 174.79 3mgs n THR 87 N 5.75 0.00 0.30 2.92 -2.24 -1.26 -4.97 114.28 114.77 3mgs n THR 87 Ca -0.03 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 61.89 3mgs n THR 87 Cb 0.48 -1.18 0.34 0.00 -2.10 0.00 0.00 70.33 67.87 3mgs n THR 87 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3mgs h SER 88 N 0.00 0.00 -0.28 3.42 4.64 -1.99 -2.80 113.55 116.55 3mgs h SER 88 Ca 0.00 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 61.19 3mgs h SER 88 Cb 0.00 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.08 3mgs h SER 88 CO 0.00 0.00 -0.31 -0.09 -0.87 0.00 0.00 176.83 175.56 3mgs h ARG 89 N 0.00 0.79 0.01 4.77 2.43 -1.99 -0.65 114.38 119.74 3mgs h ARG 89 Ca 0.00 -0.37 -0.00 0.00 -0.81 0.00 0.00 59.98 58.80 3mgs h ARG 89 Cb 0.82 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.35 3mgs h ARG 89 CO 0.00 0.99 -0.00 0.93 -1.51 0.00 0.00 179.97 180.38 3mgs h GLU 90 N 0.67 -0.01 -0.90 0.20 3.07 -1.91 -2.30 114.58 113.40 3mgs h GLU 90 Ca 0.07 0.00 0.19 0.00 -0.50 0.00 0.00 59.36 59.13 3mgs h GLU 90 Cb 0.85 0.00 -0.07 0.00 -0.84 0.00 0.00 28.75 28.69 3mgs h GLU 90 CO 0.07 0.21 0.59 0.82 -1.40 0.00 0.00 179.01 179.30 3mgs h ILE 91 N -0.23 0.71 0.04 3.13 1.08 -1.38 -0.76 117.51 120.09 3mgs h ILE 91 Ca -0.00 -0.16 -0.00 0.00 -0.39 0.00 0.00 64.86 64.31 3mgs h ILE 91 Cb 0.23 0.20 0.00 0.00 -3.07 0.00 0.00 36.82 34.18 3mgs h ILE 91 CO 0.00 0.09 -0.02 -0.61 -0.69 0.00 0.00 178.15 176.92 3mgs h GLN 92 N 0.47 -0.05 -0.86 2.37 4.15 -0.83 -1.93 115.11 118.42 3mgs h GLN 92 Ca 0.47 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.88 3mgs h GLN 92 Cb 1.07 0.01 -0.04 0.00 0.21 0.00 0.00 27.48 28.73 3mgs h GLN 92 CO -0.19 0.49 0.50 1.15 -1.93 0.00 0.00 178.83 178.84 3mgs h THR 93 N -0.61 1.25 -0.77 2.39 2.02 -1.12 -1.06 112.91 115.02 3mgs h THR 93 Ca -0.00 -0.57 0.16 0.00 0.77 0.00 0.00 66.41 66.76 3mgs h THR 93 Cb 0.55 0.06 -0.10 0.00 -1.74 0.00 0.00 68.15 66.92 3mgs h THR 93 CO 0.01 0.27 0.28 0.00 0.37 0.00 0.00 175.52 176.44 3mgs h ALA 94 N 1.27 1.08 -0.16 6.16 0.00 -1.07 0.32 119.26 126.85 3mgs h ALA 94 Ca 0.31 0.14 -0.12 0.00 0.00 0.00 0.00 54.91 55.24 3mgs h ALA 94 Cb -0.01 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 3mgs h ALA 94 CO -0.05 -0.26 -0.40 0.28 0.00 0.00 0.00 179.25 178.81 3mgs h VAL 95 N 0.39 1.31 -0.03 0.00 2.07 -0.41 -1.06 116.25 118.52 3mgs h VAL 95 Ca 0.43 -1.53 -0.21 0.00 0.82 0.00 0.00 66.70 66.21 3mgs h VAL 95 Cb 0.71 1.63 -0.00 0.00 -1.52 0.00 0.00 31.29 32.11 3mgs h VAL 95 CO -0.45 0.47 -0.86 0.03 0.02 0.00 0.00 177.57 176.78 3mgs h ARG 96 N 0.30 0.42 -0.33 1.57 3.08 -0.03 -2.05 114.38 117.32 3mgs h ARG 96 Ca 0.03 -0.40 -0.15 0.00 0.07 0.00 0.00 59.98 59.53 3mgs h ARG 96 Cb 0.84 0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.99 3mgs h ARG 96 CO 0.07 1.06 -0.39 -0.07 -1.07 0.00 0.00 179.97 179.57 3mgs h LEU 97 N 0.25 0.85 0.10 3.04 3.38 -0.34 -3.38 115.31 119.22 3mgs h LEU 97 Ca -0.06 -0.38 -0.29 0.00 0.09 0.00 0.00 57.88 57.24 3mgs h LEU 97 Cb 1.47 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.97 3mgs h LEU 97 CO 0.15 1.14 -1.51 0.25 0.09 0.00 0.00 178.44 178.56 3mgs h LEU 98 N 0.66 0.33-10.00 1.67 5.85 -1.18 -3.48 115.31 109.15 3mgs h LEU 98 Ca 0.06 -0.82 -0.54 0.00 0.84 0.00 0.00 57.88 57.41 3mgs h LEU 98 Cb 0.95 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 41.84 3mgs h LEU 98 CO 0.09 1.65 -0.14 -0.76 -0.34 0.00 0.00 178.44 178.94 3mgs s LEU 99 N -7.49 4.15 0.46 2.25 1.43 -0.78 -5.07 118.68 113.63 3mgs s LEU 99 Ca -0.22 0.84 -0.20 0.00 -1.03 0.00 0.00 54.13 53.53 3mgs s LEU 99 Cb 0.05 -3.62 -0.10 0.00 0.03 0.00 0.00 46.19 42.56 3mgs s LEU 99 CO 0.74 -0.09 0.97 -2.84 0.23 0.00 0.00 176.35 175.36 3mgs s PRO 100 N -2.97 4.10 0.00 1.29 0.02 -1.26 -4.55 135.00 131.62 3mgs s PRO 100 Ca 0.46 1.11 0.00 0.00 0.02 0.00 0.00 61.00 62.59 3mgs s PRO 100 Cb -0.11 -2.16 0.00 0.00 0.02 0.00 0.00 34.50 32.25 3mgs s PRO 100 CO 0.24 -0.15 0.00 0.41 -0.33 0.00 0.00 177.00 177.17 3mgs n GLY 101 N -0.84 0.00 0.23 0.52 0.00 -1.26 -1.83 105.19 102.01 3mgs n GLY 101 Ca 0.07 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.92 3mgs n GLY 101 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3mgs h GLU 102 N 0.00 0.81 -0.79 1.61 4.39 -2.00 -1.73 114.58 116.87 3mgs h GLU 102 Ca 0.00 -0.64 0.02 0.00 0.34 0.00 0.00 59.36 59.08 3mgs h GLU 102 Cb 0.00 0.13 -0.04 0.00 -0.10 0.00 0.00 28.75 28.74 3mgs h GLU 102 CO 0.00 1.25 0.52 -0.07 -1.16 0.00 0.00 179.01 179.55 3mgs h LEU 103 N 0.55 0.89 0.25 1.33 3.38 -1.73 -1.65 115.31 118.33 3mgs h LEU 103 Ca -0.04 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 3mgs h LEU 103 Cb 1.37 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.91 3mgs h LEU 103 CO 0.16 0.64 -0.12 0.00 0.09 0.00 0.00 178.44 179.20 3mgs h ALA 104 N 1.51 -0.34 -0.36 1.53 0.00 -1.04 0.72 119.26 121.29 3mgs h ALA 104 Ca 0.30 -0.13 0.06 0.00 0.00 0.00 0.00 54.91 55.14 3mgs h ALA 104 Cb -0.08 0.13 -0.06 0.00 0.00 0.00 0.00 17.79 17.79 3mgs h ALA 104 CO -0.07 -0.62 0.02 0.87 0.00 0.00 0.00 179.25 179.45 3mgs h LYS 105 N -0.49 0.12 -0.20 0.00 1.57 -0.94 0.58 116.57 117.21 3mgs h LYS 105 Ca -0.03 -0.01 -0.04 0.00 -1.87 0.00 0.00 60.65 58.70 3mgs h LYS 105 Cb 0.37 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.64 3mgs h LYS 105 CO 0.06 0.08 -0.04 0.45 -0.57 0.00 0.00 179.45 179.43 3mgs h HIS 106 N 0.12 0.42 -0.03 -1.35 3.86 -1.30 -2.14 115.15 114.73 3mgs h HIS 106 Ca 0.17 -0.09 0.03 0.00 -1.16 0.00 0.00 60.37 59.33 3mgs h HIS 106 Cb 0.23 -0.10 -0.04 0.00 1.06 0.00 0.00 27.41 28.56 3mgs h HIS 106 CO -0.23 0.62 -0.21 0.00 0.86 0.00 0.00 177.93 178.97 3mgs h ALA 107 N 0.74 -0.24 -0.44 2.45 0.00 -0.38 0.53 119.26 121.93 3mgs h ALA 107 Ca 0.05 0.01 0.08 0.00 0.00 0.00 0.00 54.91 55.06 3mgs h ALA 107 Cb 0.48 0.37 -0.10 0.00 0.00 0.00 0.00 17.79 18.54 3mgs h ALA 107 CO 0.02 -0.69 -0.34 0.28 0.00 0.00 0.00 179.25 178.51 3mgs h VAL 108 N -0.31 0.20 -0.07 0.00 2.07 -0.92 -0.63 116.25 116.60 3mgs h VAL 108 Ca 0.07 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.62 3mgs h VAL 108 Cb 0.41 0.20 -0.06 0.00 -1.52 0.00 0.00 31.29 30.32 3mgs h VAL 108 CO -0.21 0.00 -0.47 -1.28 0.02 0.00 0.00 177.57 175.63 3mgs h SER 109 N -0.24 -1.46 0.07 0.57 0.87 -0.66 -0.07 113.55 112.62 3mgs h SER 109 Ca 0.18 0.18 -0.01 0.00 -1.23 0.00 0.00 61.79 60.91 3mgs h SER 109 Cb 0.55 0.57 -0.00 0.00 -0.44 0.00 0.00 62.40 63.08 3mgs h SER 109 CO -0.57 -0.47 -0.03 -0.33 -0.53 0.00 0.00 176.83 174.90 3mgs h GLU 110 N -0.58 0.00 0.01 2.24 4.39 -0.53 -1.66 114.58 118.46 3mgs h GLU 110 Ca 0.05 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.75 3mgs h GLU 110 Cb 0.67 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.32 3mgs h GLU 110 CO -0.38 0.03 -0.00 0.78 -1.16 0.00 0.00 179.01 178.28 3mgs h GLY 111 N 0.16 -0.01 0.55 -3.84 0.00 -0.28 -2.46 103.07 97.19 3mgs h GLY 111 Ca -0.00 0.00 0.05 0.00 0.00 0.00 0.00 47.33 47.39 3mgs h GLY 111 CO 0.00 -0.00 0.06 -0.84 0.00 0.00 0.00 176.54 175.76 3mgs h THR 112 N -0.94 0.81 0.06 4.70 2.02 -0.85 -1.77 112.91 116.93 3mgs h THR 112 Ca -0.00 -0.06 0.03 0.00 0.77 0.00 0.00 66.41 67.14 3mgs h THR 112 Cb 0.82 0.62 -0.05 0.00 -1.74 0.00 0.00 68.15 67.79 3mgs h THR 112 CO 0.00 0.03 -0.38 0.50 0.37 0.00 0.00 175.52 176.04 3mgs h LYS 113 N 0.18 -0.55 -0.42 6.66 3.64 -1.39 -0.47 116.57 124.21 3mgs h LYS 113 Ca 0.17 0.04 0.01 0.00 -1.27 0.00 0.00 60.65 59.59 3mgs h LYS 113 Cb 0.20 0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.12 3mgs h LYS 113 CO -0.23 -0.37 0.28 0.00 -2.27 0.00 0.00 179.45 176.86 3mgs h ALA 114 N 0.01 1.71 0.11 5.00 0.00 -1.07 -0.74 119.26 124.28 3mgs h ALA 114 Ca 0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 3mgs h ALA 114 Cb 0.63 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.26 3mgs h ALA 114 CO -0.26 0.26 -0.05 0.28 0.00 0.00 0.00 179.25 179.48 3mgs h VAL 115 N 0.55 1.11 -0.46 0.00 2.07 -0.87 -1.49 116.25 117.16 3mgs h VAL 115 Ca 0.15 -1.00 0.09 0.00 0.82 0.00 0.00 66.70 66.76 3mgs h VAL 115 Cb -0.05 1.73 -0.10 0.00 -1.52 0.00 0.00 31.29 31.35 3mgs h VAL 115 CO -0.03 0.24 -0.35 0.74 0.02 0.00 0.00 177.57 178.18 3mgs h THR 116 N -0.62 0.19 -0.30 2.57 2.02 -0.60 0.20 112.91 116.36 3mgs h THR 116 Ca -0.01 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.23 3mgs h THR 116 Cb 0.49 0.19 -0.08 0.00 -1.74 0.00 0.00 68.15 67.02 3mgs h THR 116 CO 0.02 0.00 -0.22 0.50 0.37 0.00 0.00 175.52 176.19 3mgs h LYS 117 N -0.24 -0.19 -0.55 6.66 3.64 -1.15 -1.16 116.57 123.58 3mgs h LYS 117 Ca 0.18 0.01 0.08 0.00 -1.27 0.00 0.00 60.65 59.66 3mgs h LYS 117 Cb 0.55 0.04 -0.06 0.00 -0.41 0.00 0.00 32.23 32.35 3mgs h LYS 117 CO -0.59 -0.13 0.20 -0.92 -2.27 0.00 0.00 179.45 175.74 3mgs h TYR 118 N -0.20 0.35 0.00 1.91 3.20 -0.03 -2.17 116.97 120.04 3mgs h TYR 118 Ca 0.16 0.03 -0.05 0.00 3.14 0.00 0.00 58.73 62.01 3mgs h TYR 118 Cb 0.44 -0.08 -0.01 0.00 1.54 0.00 0.00 36.73 38.63 3mgs h TYR 118 CO -0.41 0.11 -0.22 1.79 -1.64 0.00 0.00 178.16 177.79 3mgs h THR 119 N 0.39 0.40 0.00 1.81 1.35 -0.82 -3.16 112.91 112.87 3mgs h THR 119 Ca 0.27 -1.43 -0.03 0.00 -0.55 0.00 0.00 66.41 64.67 3mgs h THR 119 Cb 0.30 2.08 -0.00 0.00 -1.73 0.00 0.00 68.15 68.80 3mgs h THR 119 CO -0.27 0.21 -0.13 0.77 -0.25 0.00 0.00 175.52 175.86 3mgs h SER 120 N 0.00 0.00 -4.09 5.36 4.64 -0.55 -3.44 113.55 115.48 3mgs h SER 120 Ca -0.00 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.79 3mgs h SER 120 Cb 1.07 0.00 0.11 0.00 -0.31 0.00 0.00 62.40 63.26 3mgs h SER 120 CO 0.03 0.13 0.48 0.00 -0.87 0.00 0.00 176.83 176.59 3mgs s ALA 121 N -3.56 2.60 0.00 5.18 0.00 -1.13 -5.10 121.76 119.75 3mgs s ALA 121 Ca 0.02 1.01 0.00 0.00 0.00 0.00 0.00 51.96 52.98 3mgs s ALA 121 Cb 0.09 -3.45 0.00 0.00 0.00 0.00 0.00 23.12 19.76 3mgs s ALA 121 CO 0.61 -1.10 0.00 1.63 0.00 0.00 0.00 175.76 176.90