#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mwn h GLU 2 N 0.00 1.04 -0.57 -1.46 5.08 -2.06 -2.41 114.58 114.20 1mwn h GLU 2 Ca 0.00 -0.38 0.17 0.00 -1.00 0.00 0.00 59.36 58.14 1mwn h GLU 2 Cb 0.00 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.16 1mwn h GLU 2 CO 0.00 1.08 0.70 1.25 -1.00 0.00 0.00 179.01 181.03 1mwn h LEU 3 N 0.93 0.00 -0.03 1.33 5.85 -2.05 0.23 115.31 121.57 1mwn h LEU 3 Ca 0.14 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.86 1mwn h LEU 3 Cb 0.68 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.71 1mwn h LEU 3 CO 0.05 0.00 0.02 -0.08 -0.34 0.00 0.00 178.44 178.09 1mwn h GLU 4 N 0.00 0.04 0.00 1.25 4.81 -1.87 0.70 114.58 119.51 1mwn h GLU 4 Ca 0.27 -0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.39 1mwn h GLU 4 Cb 1.66 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 31.02 1mwn h GLU 4 CO -0.00 0.04 -0.50 1.57 -0.73 0.00 0.00 179.01 179.39 1mwn h LYS 5 N 0.02 0.00 0.12 1.92 2.10 -0.71 -3.09 116.57 116.93 1mwn h LYS 5 Ca 0.01 0.00 -0.30 0.00 -2.00 0.00 0.00 60.65 58.36 1mwn h LYS 5 Cb 0.01 0.00 0.03 0.00 -0.90 0.00 0.00 32.23 31.37 1mwn h LYS 5 CO -0.00 0.50 -1.26 0.00 -2.00 0.00 0.00 179.45 176.69 1mwn h ALA 6 N 1.50 -0.01 -0.70 0.07 0.00 -0.90 -3.10 119.26 116.12 1mwn h ALA 6 Ca -0.00 -0.78 0.01 0.00 0.00 0.00 0.00 54.91 54.14 1mwn h ALA 6 Cb 0.88 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.75 1mwn h ALA 6 CO 0.06 0.69 0.46 0.52 0.00 0.00 0.00 179.25 180.99 1mwn h MET 7 N 0.28 0.92 -0.96 0.00 2.86 0.44 0.57 114.93 119.04 1mwn h MET 7 Ca -0.19 -0.06 -0.00 0.00 -2.06 0.00 0.00 59.70 57.39 1mwn h MET 7 Cb 1.93 -0.21 -0.05 0.00 0.06 0.00 0.00 31.60 33.34 1mwn h MET 7 CO 0.24 0.61 0.59 -0.39 1.06 0.00 0.00 176.91 179.02 1mwn h VAL 8 N 0.95 1.26 -0.47 -2.22 -1.51 -1.62 -1.43 116.25 111.21 1mwn h VAL 8 Ca 0.26 -0.55 -0.05 0.00 -1.23 0.00 0.00 66.70 65.12 1mwn h VAL 8 Cb -0.11 -0.10 -0.02 0.00 -2.13 0.00 0.00 31.29 28.93 1mwn h VAL 8 CO -0.06 0.27 0.10 0.00 -1.23 0.00 0.00 177.57 176.65 1mwn h ALA 9 N 1.32 0.62 -0.49 5.19 0.00 -1.19 0.23 119.26 124.94 1mwn h ALA 9 Ca 0.35 -0.21 0.01 0.00 0.00 0.00 0.00 54.91 55.05 1mwn h ALA 9 Cb -0.07 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1mwn h ALA 9 CO -0.07 0.32 0.32 -0.07 0.00 0.00 0.00 179.25 179.76 1mwn h LEU 10 N 0.64 0.55 -0.46 0.00 -0.00 -0.35 0.85 115.31 116.54 1mwn h LEU 10 Ca 0.15 -0.01 -0.14 0.00 -0.00 0.00 0.00 57.88 57.87 1mwn h LEU 10 Cb 0.35 -0.14 -0.01 0.00 -0.00 0.00 0.00 40.66 40.86 1mwn h LEU 10 CO 0.00 0.40 -0.27 0.40 -0.00 0.00 0.00 178.44 178.98 1mwn h ILE 11 N 0.65 1.27 -0.32 1.22 2.04 -1.05 -2.33 117.51 118.99 1mwn h ILE 11 Ca 0.18 -1.44 -0.18 0.00 1.00 0.00 0.00 64.86 64.42 1mwn h ILE 11 Cb -0.07 1.19 -0.00 0.00 -0.74 0.00 0.00 36.82 37.20 1mwn h ILE 11 CO -0.04 0.49 -0.51 -0.78 0.00 0.00 0.00 178.15 177.32 1mwn h ASP 12 N 0.84 1.00 -0.52 1.72 1.82 -0.06 -2.83 116.42 118.39 1mwn h ASP 12 Ca 0.10 -0.51 0.00 0.00 -0.39 0.00 0.00 57.03 56.23 1mwn h ASP 12 Cb 0.85 -0.28 -0.03 0.00 0.68 0.00 0.00 39.33 40.55 1mwn h ASP 12 CO 0.08 1.32 0.34 0.58 -1.61 0.00 0.00 179.24 179.95 1mwn h VAL 13 N 0.70 1.13 -0.11 2.25 2.07 0.77 0.75 116.25 123.82 1mwn h VAL 13 Ca 0.03 -0.25 0.02 0.00 0.82 0.00 0.00 66.70 67.32 1mwn h VAL 13 Cb 1.11 0.37 -0.02 0.00 -1.52 0.00 0.00 31.29 31.23 1mwn h VAL 13 CO 0.12 0.13 -0.03 0.15 0.02 0.00 0.00 177.57 177.96 1mwn h PHE 14 N 0.71 -0.07 0.00 1.57 3.57 -1.16 -2.46 116.94 119.10 1mwn h PHE 14 Ca 0.19 0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.64 1mwn h PHE 14 Cb -0.08 0.05 -0.01 0.00 2.79 0.00 0.00 35.95 38.70 1mwn h PHE 14 CO 0.00 -0.05 -0.29 1.25 -2.23 0.00 0.00 178.31 176.99 1mwn h HIS 15 N -0.00 0.00 -0.86 0.41 2.76 -1.38 -2.41 115.15 113.66 1mwn h HIS 15 Ca 0.06 0.00 0.01 0.00 -2.20 0.00 0.00 60.37 58.23 1mwn h HIS 15 Cb 0.09 0.00 -0.04 0.00 1.55 0.00 0.00 27.41 29.01 1mwn h HIS 15 CO -0.16 0.29 0.57 0.37 -1.30 0.00 0.00 177.93 177.70 1mwn h GLN 16 N 0.00 1.14 0.00 5.26 5.75 -0.37 -3.06 115.11 123.82 1mwn h GLN 16 Ca -0.00 -0.07 -0.22 0.00 -0.15 0.00 0.00 58.65 58.21 1mwn h GLN 16 Cb 1.13 -0.26 -0.04 0.00 1.07 0.00 0.00 27.48 29.38 1mwn h GLN 16 CO 0.04 0.76 -1.83 2.48 -2.65 0.00 0.00 178.83 177.62 1mwn n TYR 17 N -4.48 0.00 -0.33 3.99 0.18 -1.18 -4.58 117.16 110.76 1mwn n TYR 17 Ca 0.09 0.00 -0.04 0.00 1.88 0.00 0.00 57.90 59.83 1mwn n TYR 17 Cb 0.01 -0.59 0.09 0.00 -0.38 0.00 0.00 39.34 38.47 1mwn n TYR 17 CO 0.00 0.00 0.00 1.03 -2.08 0.00 0.00 176.86 175.81 1mwn h SER 18 N 0.00 1.13 -0.02 9.48 0.87 -1.53 -2.37 113.55 121.11 1mwn h SER 18 Ca -0.33 -0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.12 1mwn h SER 18 Cb 1.71 -0.29 0.00 0.00 -0.44 0.00 0.00 62.40 63.38 1mwn h SER 18 CO 0.01 0.92 0.00 0.61 -0.53 0.00 0.00 176.83 177.84 1mwn n GLY 19 N -1.10 -0.88 0.26 5.77 0.00 -1.16 -3.86 105.19 104.23 1mwn n GLY 19 Ca 0.09 -0.10 -0.13 0.00 0.00 0.00 0.00 46.02 45.88 1mwn n GLY 19 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1mwn h ARG 20 N 0.19 0.93 -3.22 1.61 3.08 -1.67 -3.47 114.38 111.83 1mwn h ARG 20 Ca 0.00 -0.50 -0.04 0.00 0.07 0.00 0.00 59.98 59.51 1mwn h ARG 20 Cb 0.04 0.02 -0.13 0.00 0.08 0.00 0.00 29.97 29.99 1mwn h ARG 20 CO 0.00 1.16 0.05 -1.83 -1.07 0.00 0.00 179.97 178.28 1mwn s GLU 21 N -4.37 1.16 1.90 0.04 -1.05 -1.25 -5.13 118.70 110.00 1mwn s GLU 21 Ca -0.11 -0.60 0.00 0.00 -0.15 0.00 0.00 54.97 54.11 1mwn s GLU 21 Cb 0.11 0.52 0.00 0.00 -0.44 0.00 0.00 34.13 34.32 1mwn s GLU 21 CO 0.88 -0.48 0.00 0.41 0.95 0.00 0.00 175.26 177.02 1mwn n GLY 22 N -0.29 -0.99 3.75 -3.83 0.00 -1.26 -4.68 105.19 97.88 1mwn n GLY 22 Ca -0.16 -1.11 -0.40 0.00 0.00 0.00 0.00 46.02 44.34 1mwn n GLY 22 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1mwn s ASP 23 N -4.00 7.40 0.04 1.61 1.01 -1.26 -4.92 116.67 116.54 1mwn s ASP 23 Ca 0.00 1.67 0.21 0.00 0.71 0.00 0.00 52.55 55.14 1mwn s ASP 23 Cb 0.00 -2.53 0.89 0.00 1.01 0.00 0.00 42.92 42.29 1mwn s ASP 23 CO 0.00 0.05 1.68 2.29 0.21 0.00 0.00 175.17 179.40 1mwn n LYS 24 N 2.37 0.04 0.12 8.23 2.85 -1.26 -2.66 118.16 127.84 1mwn n LYS 24 Ca -0.02 0.17 -0.03 0.00 -1.05 0.00 0.00 58.31 57.39 1mwn n LYS 24 Cb 0.49 -1.55 0.10 0.00 -0.65 0.00 0.00 35.03 33.42 1mwn n LYS 24 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 1mwn h HIS 25 N 0.00 0.03 -3.26 5.58 3.86 -1.91 -3.46 115.15 116.00 1mwn h HIS 25 Ca 0.00 -0.02 -0.38 0.00 -1.16 0.00 0.00 60.37 58.81 1mwn h HIS 25 Cb 0.38 -0.00 -0.15 0.00 1.06 0.00 0.00 27.41 28.70 1mwn h HIS 25 CO 0.00 0.72 -0.73 0.15 0.86 0.00 0.00 177.93 178.93 1mwn s LYS 26 N -3.43 1.14 -0.11 2.45 1.02 -1.09 -4.36 119.74 115.36 1mwn s LYS 26 Ca -0.01 -1.45 0.03 0.00 0.02 0.00 0.00 55.97 54.56 1mwn s LYS 26 Cb 0.12 -0.84 0.00 0.00 -0.52 0.00 0.00 37.83 36.59 1mwn s LYS 26 CO 0.78 0.13 -0.23 -0.51 -0.92 0.00 0.00 175.35 174.60 1mwn s LEU 27 N -3.08 2.07 0.25 3.17 1.43 0.09 -4.53 118.68 118.09 1mwn s LEU 27 Ca 0.17 -0.57 0.04 0.00 -1.03 0.00 0.00 54.13 52.75 1mwn s LEU 27 Cb -0.00 -1.40 -0.03 0.00 0.03 0.00 0.00 46.19 44.79 1mwn s LEU 27 CO 0.03 0.12 0.38 -0.75 0.23 0.00 0.00 176.35 176.37 1mwn s LYS 28 N 0.55 3.44 0.33 1.70 2.20 -1.26 0.18 119.74 126.88 1mwn s LYS 28 Ca -0.14 -0.71 0.08 0.00 -0.36 0.00 0.00 55.97 54.84 1mwn s LYS 28 Cb -0.17 -2.86 0.95 0.00 -1.51 0.00 0.00 37.83 34.24 1mwn s LYS 28 CO 0.04 0.39 1.57 1.63 -0.36 0.00 0.00 175.35 178.62 1mwn n LYS 29 N -1.46 -0.07 -0.27 4.03 5.02 -1.24 0.61 118.16 124.77 1mwn n LYS 29 Ca -0.08 1.46 -0.05 0.00 -2.02 0.00 0.00 58.31 57.62 1mwn n LYS 29 Cb 0.57 -2.41 0.06 0.00 -0.02 0.00 0.00 35.03 33.23 1mwn n LYS 29 CO 0.00 0.00 0.00 0.77 -0.52 0.00 0.00 177.40 177.65 1mwn h SER 30 N 0.00 0.87 -0.38 4.39 0.02 -1.93 0.23 113.55 116.76 1mwn h SER 30 Ca 0.69 -0.03 -0.16 0.00 -0.84 0.00 0.00 61.79 61.44 1mwn h SER 30 Cb 1.57 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 63.89 1mwn h SER 30 CO -0.88 0.64 -0.41 -0.33 -1.14 0.00 0.00 176.83 174.71 1mwn h GLU 31 N 1.03 0.94 -0.59 3.45 5.08 -0.19 -2.46 114.58 121.84 1mwn h GLU 31 Ca 0.28 -0.51 -0.08 0.00 -1.00 0.00 0.00 59.36 58.05 1mwn h GLU 31 Cb -0.11 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.14 1mwn h GLU 31 CO -0.06 1.16 0.05 1.25 -1.00 0.00 0.00 179.01 180.42 1mwn h LEU 32 N 0.76 0.95 -1.01 1.33 5.85 -0.85 -1.10 115.31 121.24 1mwn h LEU 32 Ca 0.06 -0.24 0.07 0.00 0.84 0.00 0.00 57.88 58.61 1mwn h LEU 32 Cb 1.01 -0.25 -0.07 0.00 0.37 0.00 0.00 40.66 41.72 1mwn h LEU 32 CO 0.10 0.98 0.65 0.50 -0.34 0.00 0.00 178.44 180.33 1mwn h LYS 33 N 0.92 1.15 -0.46 1.25 3.64 -0.37 0.11 116.57 122.82 1mwn h LYS 33 Ca 0.18 -0.07 -0.14 0.00 -1.27 0.00 0.00 60.65 59.35 1mwn h LYS 33 Cb 0.46 -0.26 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 1mwn h LYS 33 CO 0.02 0.76 -0.26 1.49 -2.27 0.00 0.00 179.45 179.19 1mwn h GLU 34 N 1.18 0.99 0.05 1.90 4.57 -0.89 0.10 114.58 122.48 1mwn h GLU 34 Ca 0.43 -0.45 -0.00 0.00 -1.18 0.00 0.00 59.36 58.16 1mwn h GLU 34 Cb 0.17 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.74 1mwn h GLU 34 CO -0.17 1.12 -0.02 1.25 -1.18 0.00 0.00 179.01 180.00 1mwn h LEU 35 N 0.84 -0.06 -0.37 1.64 5.85 0.18 1.49 115.31 124.88 1mwn h LEU 35 Ca 0.10 0.00 -0.16 0.00 0.84 0.00 0.00 57.88 58.66 1mwn h LEU 35 Cb 0.84 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.88 1mwn h LEU 35 CO 0.07 -0.04 -0.40 0.40 -0.34 0.00 0.00 178.44 178.13 1mwn h ILE 36 N -0.07 1.27 0.00 4.05 2.04 -0.81 -0.41 117.51 123.59 1mwn h ILE 36 Ca -0.01 -1.58 -0.08 0.00 1.00 0.00 0.00 64.86 64.19 1mwn h ILE 36 Cb 0.05 1.41 -0.01 0.00 -0.74 0.00 0.00 36.82 37.53 1mwn h ILE 36 CO 0.01 0.53 -0.40 -1.13 0.00 0.00 0.00 178.15 177.15 1mwn h ASN 37 N 0.75 0.00 0.07 1.72 -0.73 -0.62 -0.62 115.58 116.15 1mwn h ASN 37 Ca 0.06 0.00 -0.24 0.00 1.87 0.00 0.00 56.30 57.99 1mwn h ASN 37 Cb 1.00 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 39.58 1mwn h ASN 37 CO 0.10 0.40 -1.23 -1.13 -0.37 0.00 0.00 177.43 175.20 1mwn h ASN 38 N 0.00 0.24 0.17 1.15 -1.24 0.22 -3.15 115.58 112.96 1mwn h ASN 38 Ca -0.00 -0.78 -0.26 0.00 0.71 0.00 0.00 56.30 55.96 1mwn h ASN 38 Cb 1.26 -0.08 0.02 0.00 0.73 0.00 0.00 38.32 40.25 1mwn h ASN 38 CO 0.05 1.52 -1.22 -0.33 -1.29 0.00 0.00 177.43 176.16 1mwn h GLU 39 N -0.55 0.36 -2.50 6.67 4.39 -1.19 -3.37 114.58 118.38 1mwn h GLU 39 Ca -0.29 -0.61 -0.72 0.00 0.34 0.00 0.00 59.36 58.09 1mwn h GLU 39 Cb 1.56 0.23 -0.34 0.00 -0.10 0.00 0.00 28.75 30.10 1mwn h GLU 39 CO -0.02 1.29 0.21 1.28 -1.16 0.00 0.00 179.01 180.61 1mwn n LEU 40 N -3.92 5.49 0.02 1.33 4.77 -0.24 -4.85 117.00 119.59 1mwn n LEU 40 Ca -0.18 -5.38 -0.01 0.00 -0.03 0.00 0.00 56.01 50.41 1mwn n LEU 40 Cb 0.94 -0.97 -0.01 0.00 -2.33 0.00 0.00 43.42 41.05 1mwn n LEU 40 CO 0.50 1.95 0.15 -1.28 -1.33 0.00 0.00 177.39 177.38 1mwn h SER 41 N 4.53 -0.06 0.00 -1.43 0.87 -1.64 -3.38 113.55 112.44 1mwn h SER 41 Ca 0.24 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.81 1mwn h SER 41 Cb 0.57 0.02 0.00 0.00 -0.44 0.00 0.00 62.40 62.54 1mwn h SER 41 CO 1.09 0.02 -0.87 0.00 -0.53 0.00 0.00 176.83 176.54 1mwn n HIS 42 N -2.57 0.00 -0.38 2.24 1.44 -1.26 -4.00 115.22 110.70 1mwn n HIS 42 Ca -0.01 0.00 -0.02 0.00 -2.01 0.00 0.00 57.72 55.68 1mwn n HIS 42 Cb 0.03 0.00 0.11 0.00 0.12 0.00 0.00 29.99 30.25 1mwn n HIS 42 CO 0.00 0.00 0.00 0.35 -2.81 0.00 0.00 176.34 173.88 1mwn h PHE 43 N 0.00 1.27 -1.05 -1.40 3.04 -1.89 -3.45 116.94 113.46 1mwn h PHE 43 Ca 0.00 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.98 1mwn h PHE 43 Cb 0.00 -0.43 0.00 0.00 2.56 0.00 0.00 35.95 38.08 1mwn h PHE 43 CO 0.00 0.80 0.00 1.28 -2.02 0.00 0.00 178.31 178.37 1mwn n LEU 44 N -4.38 0.00 -4.59 0.59 4.77 -1.26 -5.08 117.00 107.05 1mwn n LEU 44 Ca 0.12 0.00 -0.49 0.00 -0.03 0.00 0.00 56.01 55.61 1mwn n LEU 44 Cb 0.01 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.06 1mwn n LEU 44 CO 0.37 0.00 0.80 1.21 -1.33 0.00 0.00 177.39 178.44 1mwn n GLU 45 N 0.00 1.27 -4.05 3.23 4.07 -1.26 -4.73 120.64 119.17 1mwn n GLU 45 Ca 0.00 0.46 -0.35 0.00 -0.06 0.00 0.00 57.16 57.20 1mwn n GLU 45 Cb 0.00 -2.01 -0.07 0.00 -0.06 0.00 0.00 31.44 29.30 1mwn n GLU 45 CO 0.00 0.00 0.00 -2.00 -0.06 0.00 0.00 177.13 175.07 1mwn s GLU 46 N -0.14 3.26 -0.26 5.31 2.12 -1.26 -4.47 118.70 123.26 1mwn s GLU 46 Ca 0.75 -0.28 -0.02 0.00 0.36 0.00 0.00 54.97 55.78 1mwn s GLU 46 Cb -0.85 -3.02 0.03 0.00 0.26 0.00 0.00 34.13 30.54 1mwn s GLU 46 CO 0.50 0.73 -0.03 0.42 -0.54 0.00 0.00 175.26 176.34 1mwn s ILE 47 N -1.05 3.05 0.00 -3.70 -1.09 -1.26 -4.89 121.20 112.26 1mwn s ILE 47 Ca 0.17 -1.01 0.00 0.00 -2.23 0.00 0.00 60.65 57.58 1mwn s ILE 47 Cb -0.12 -2.57 0.00 0.00 -1.58 0.00 0.00 42.46 38.19 1mwn s ILE 47 CO 0.07 0.15 0.00 0.29 -1.23 0.00 0.00 174.94 174.21 1mwn n LYS 48 N 4.69 5.25 -4.35 2.79 4.01 -1.26 -4.91 118.16 124.38 1mwn n LYS 48 Ca -0.16 0.00 -0.25 0.00 -0.51 0.00 0.00 58.31 57.39 1mwn n LYS 48 Cb 0.47 -0.51 -0.12 0.00 -0.51 0.00 0.00 35.03 34.35 1mwn n LYS 48 CO 0.00 0.00 0.00 -1.21 -1.11 0.00 0.00 177.40 175.08 1mwn s GLU 49 N -1.01 1.30 0.46 1.97 0.41 -1.26 -5.01 118.70 115.57 1mwn s GLU 49 Ca 0.00 -1.33 0.26 0.00 -0.41 0.00 0.00 54.97 53.49 1mwn s GLU 49 Cb 0.00 -1.58 0.82 0.00 -1.78 0.00 0.00 34.13 31.59 1mwn s GLU 49 CO 0.00 0.35 1.78 -0.56 -0.49 0.00 0.00 175.26 176.35 1mwn h GLN 50 N 3.67 0.00 -0.62 1.61 3.07 -1.99 -3.20 115.11 117.64 1mwn h GLN 50 Ca -0.46 0.00 0.01 0.00 0.09 0.00 0.00 58.65 58.28 1mwn h GLN 50 Cb 1.19 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.72 1mwn h GLN 50 CO 0.44 0.11 0.41 1.05 0.09 0.00 0.00 178.83 180.93 1mwn h GLU 51 N 0.00 0.82 -0.05 0.06 4.11 -1.97 2.15 114.58 119.71 1mwn h GLU 51 Ca -0.00 -0.05 0.00 0.00 0.07 0.00 0.00 59.36 59.38 1mwn h GLU 51 Cb 0.80 -0.19 -0.00 0.00 0.50 0.00 0.00 28.75 29.86 1mwn h GLU 51 CO 0.01 0.54 0.03 0.28 0.07 0.00 0.00 179.01 179.95 1mwn h VAL 52 N 0.85 1.03 -0.81 -1.06 2.07 -1.97 0.90 116.25 117.25 1mwn h VAL 52 Ca 0.23 -0.07 -0.01 0.00 0.82 0.00 0.00 66.70 67.67 1mwn h VAL 52 Cb -0.10 0.99 -0.04 0.00 -1.52 0.00 0.00 31.29 30.62 1mwn h VAL 52 CO -0.05 0.03 0.48 0.58 0.02 0.00 0.00 177.57 178.63 1mwn h VAL 53 N 0.05 1.23 -0.35 2.57 2.07 -1.48 1.25 116.25 121.59 1mwn h VAL 53 Ca 0.02 -0.51 -0.11 0.00 0.82 0.00 0.00 66.70 66.92 1mwn h VAL 53 Cb 0.01 0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 29.88 1mwn h VAL 53 CO -0.00 0.24 -0.22 -0.78 0.02 0.00 0.00 177.57 176.83 1mwn h ASP 54 N 1.11 0.80 -0.33 0.57 1.82 0.42 0.97 116.42 121.78 1mwn h ASP 54 Ca 0.29 -0.43 -0.15 0.00 -0.39 0.00 0.00 57.03 56.35 1mwn h ASP 54 Cb -0.03 -0.22 -0.01 0.00 0.68 0.00 0.00 39.33 39.75 1mwn h ASP 54 CO -0.05 1.05 -0.38 0.11 -1.61 0.00 0.00 179.24 178.36 1mwn h LYS 55 N 0.55 0.88 -0.22 0.28 1.57 0.13 0.28 116.57 120.03 1mwn h LYS 55 Ca 0.07 -0.45 -0.14 0.00 -1.87 0.00 0.00 60.65 58.26 1mwn h LYS 55 Cb 0.77 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.09 1mwn h LYS 55 CO 0.06 1.10 -0.45 0.28 -0.57 0.00 0.00 179.45 179.87 1mwn h VAL 56 N 0.72 1.31 -0.31 0.50 2.07 0.17 -2.03 116.25 118.68 1mwn h VAL 56 Ca 0.06 -1.64 -0.18 0.00 0.82 0.00 0.00 66.70 65.76 1mwn h VAL 56 Cb 0.96 1.63 -0.00 0.00 -1.52 0.00 0.00 31.29 32.35 1mwn h VAL 56 CO 0.09 0.51 -0.52 0.24 0.02 0.00 0.00 177.57 177.92 1mwn h MET 57 N 0.45 0.90 -0.05 1.57 2.86 0.12 -2.30 114.93 118.48 1mwn h MET 57 Ca 0.03 -0.55 -0.00 0.00 -2.06 0.00 0.00 59.70 57.12 1mwn h MET 57 Cb 0.96 0.06 -0.00 0.00 0.06 0.00 0.00 31.60 32.68 1mwn h MET 57 CO 0.09 1.19 0.02 1.49 1.06 0.00 0.00 176.91 180.76 1mwn h GLU 58 N 0.70 0.07 -0.55 1.72 4.81 -0.26 3.44 114.58 124.51 1mwn h GLU 58 Ca 0.02 -0.00 -0.12 0.00 -0.13 0.00 0.00 59.36 59.13 1mwn h GLU 58 Cb 1.13 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.47 1mwn h GLU 58 CO 0.12 0.06 -0.11 1.15 -0.73 0.00 0.00 179.01 179.50 1mwn h THR 59 N 0.07 1.27 0.00 0.32 2.02 -0.81 -3.17 112.91 112.61 1mwn h THR 59 Ca 0.02 -1.27 -0.22 0.00 0.77 0.00 0.00 66.41 65.71 1mwn h THR 59 Cb 0.01 0.95 -0.03 0.00 -1.74 0.00 0.00 68.15 67.34 1mwn h THR 59 CO -0.00 0.45 -1.63 0.18 0.37 0.00 0.00 175.52 174.89 1mwn n LEU 60 N -4.14 1.49 -2.88 2.58 4.77 -0.53 -4.58 117.00 113.71 1mwn n LEU 60 Ca 0.02 0.25 -0.30 0.00 -0.03 0.00 0.00 56.01 55.95 1mwn n LEU 60 Cb 0.41 -0.59 -0.07 0.00 -2.33 0.00 0.00 43.42 40.83 1mwn n LEU 60 CO 0.46 0.13 2.70 -0.67 -1.33 0.00 0.00 177.39 178.68 1mwn n ASP 61 N -3.98 7.52 0.00 -1.43 -0.08 1.13 -4.50 116.55 115.21 1mwn n ASP 61 Ca -0.29 -2.61 0.06 0.00 -1.51 0.00 0.00 54.79 50.44 1mwn n ASP 61 Cb 0.64 -1.49 0.33 0.00 2.34 0.00 0.00 41.12 42.94 1mwn n ASP 61 CO 0.00 0.00 0.00 1.21 0.12 0.00 0.00 177.20 178.53 1mwn n GLU 62 N 3.00 0.44 0.05 -0.67 2.13 -1.20 -1.15 120.64 123.24 1mwn n GLU 62 Ca 0.65 0.00 -0.12 0.00 0.66 0.00 0.00 57.16 58.35 1mwn n GLU 62 Cb 0.46 -1.40 -0.01 0.00 0.27 0.00 0.00 31.44 30.76 1mwn n GLU 62 CO 0.00 0.00 0.00 -0.44 -0.41 0.00 0.00 177.13 176.28 1mwn h ASP 63 N 0.00 0.53 0.00 4.31 3.32 -1.88 -3.46 116.42 119.25 1mwn h ASP 63 Ca 0.00 -0.39 0.00 0.00 0.02 0.00 0.00 57.03 56.66 1mwn h ASP 63 Cb 0.00 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 39.39 1mwn h ASP 63 CO 0.00 1.16 0.00 0.61 -1.72 0.00 0.00 179.24 179.29 1mwn n GLY 64 N 0.75 0.49 0.00 2.75 0.00 -0.30 -4.84 105.19 104.03 1mwn n GLY 64 Ca -0.06 -0.14 0.11 0.00 0.00 0.00 0.00 46.02 45.94 1mwn n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1mwn n ASP 65 N 0.25 0.00 -1.75 1.61 5.75 -1.26 -4.81 116.55 116.34 1mwn n ASP 65 Ca 0.00 -0.85 -0.15 0.00 -0.01 0.00 0.00 54.79 53.78 1mwn n ASP 65 Cb 0.00 0.00 -0.00 0.00 -1.03 0.00 0.00 41.12 40.09 1mwn n ASP 65 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1mwn n GLY 66 N 0.53 -0.22 3.11 6.12 0.00 -1.26 -4.99 105.19 108.48 1mwn n GLY 66 Ca 0.17 -0.25 -0.11 0.00 0.00 0.00 0.00 46.02 45.82 1mwn n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1mwn s GLU 67 N -4.83 0.48 -0.11 1.61 2.02 -1.26 -3.70 118.70 112.90 1mwn s GLU 67 Ca 0.04 -0.38 -0.01 0.00 0.02 0.00 0.00 54.97 54.64 1mwn s GLU 67 Cb -0.02 0.20 0.03 0.00 0.10 0.00 0.00 34.13 34.44 1mwn s GLU 67 CO 0.04 -0.11 -0.05 0.00 0.02 0.00 0.00 175.26 175.16 1mwn s ASP 69 N 1.75 4.53 0.28 0.00 -1.08 -1.26 -0.73 116.67 120.16 1mwn s ASP 69 Ca 0.04 0.75 -0.02 0.00 -0.52 0.00 0.00 52.55 52.81 1mwn s ASP 69 Cb -0.13 -1.26 0.43 0.00 -1.46 0.00 0.00 42.92 40.51 1mwn s ASP 69 CO -0.08 -1.88 1.91 2.19 0.52 0.00 0.00 175.17 177.83 1mwn h PHE 70 N -1.02 1.15 -1.01 -5.34 -5.15 -1.94 0.46 116.94 104.09 1mwn h PHE 70 Ca -0.46 0.03 0.01 0.00 -0.20 0.00 0.00 57.97 57.35 1mwn h PHE 70 Cb 1.33 -0.38 -0.05 0.00 0.22 0.00 0.00 35.95 37.07 1mwn h PHE 70 CO 0.31 0.63 0.67 0.37 -2.00 0.00 0.00 178.31 178.28 1mwn h GLN 71 N 1.15 1.33 -0.64 6.09 5.75 -1.96 -1.01 115.11 125.83 1mwn h GLN 71 Ca 0.40 -0.08 -0.08 0.00 -0.15 0.00 0.00 58.65 58.74 1mwn h GLN 71 Cb 0.11 -0.30 -0.03 0.00 1.07 0.00 0.00 27.48 28.33 1mwn h GLN 71 CO -0.14 0.88 0.08 0.93 -2.65 0.00 0.00 178.83 177.93 1mwn h GLU 72 N 1.37 1.06 -0.71 1.69 5.08 -1.33 -2.46 114.58 119.28 1mwn h GLU 72 Ca 0.37 -0.29 0.01 0.00 -1.00 0.00 0.00 59.36 58.45 1mwn h GLU 72 Cb -0.16 -0.12 -0.04 0.00 0.50 0.00 0.00 28.75 28.94 1mwn h GLU 72 CO -0.08 0.98 0.47 0.35 -1.00 0.00 0.00 179.01 179.73 1mwn h PHE 73 N 0.99 0.89 -0.89 4.33 3.57 0.14 -1.63 116.94 124.32 1mwn h PHE 73 Ca 0.19 0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.73 1mwn h PHE 73 Cb 0.45 -0.30 -0.05 0.00 2.79 0.00 0.00 35.95 38.85 1mwn h PHE 73 CO 0.03 0.56 0.59 0.52 -2.23 0.00 0.00 178.31 177.78 1mwn h MET 74 N 0.95 1.15 0.00 1.11 2.86 -0.77 -1.45 114.93 118.78 1mwn h MET 74 Ca 0.26 -0.07 -0.07 0.00 -2.06 0.00 0.00 59.70 57.76 1mwn h MET 74 Cb -0.10 -0.26 -0.01 0.00 0.06 0.00 0.00 31.60 31.29 1mwn h MET 74 CO -0.06 0.76 -0.34 0.00 1.06 0.00 0.00 176.91 178.33 1mwn h ALA 75 N 1.45 1.35 -0.66 6.32 0.00 -1.23 -2.75 119.26 123.74 1mwn h ALA 75 Ca 0.34 -0.31 0.01 0.00 0.00 0.00 0.00 54.91 54.94 1mwn h ALA 75 Cb -0.10 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 1mwn h ALA 75 CO -0.08 0.43 0.44 0.35 0.00 0.00 0.00 179.25 180.38 1mwn h PHE 76 N 0.00 0.83 -0.81 0.00 3.04 -1.09 -0.81 116.94 118.10 1mwn h PHE 76 Ca -0.00 0.02 0.01 0.00 3.98 0.00 0.00 57.97 61.97 1mwn h PHE 76 Cb 0.64 -0.28 -0.04 0.00 2.56 0.00 0.00 35.95 38.83 1mwn h PHE 76 CO 0.00 0.52 0.53 0.28 -2.02 0.00 0.00 178.31 177.62 1mwn h VAL 77 N 0.89 1.21 -0.97 1.41 2.07 -1.45 -1.73 116.25 117.68 1mwn h VAL 77 Ca 0.24 -0.37 0.00 0.00 0.82 0.00 0.00 66.70 67.39 1mwn h VAL 77 Cb -0.10 0.02 -0.05 0.00 -1.52 0.00 0.00 31.29 29.64 1mwn h VAL 77 CO -0.05 0.20 0.62 0.28 0.02 0.00 0.00 177.57 178.63 1mwn h SER 78 N 1.09 1.14 -0.32 0.57 0.02 -1.17 0.85 113.55 115.74 1mwn h SER 78 Ca 0.30 -0.05 -0.03 0.00 -0.84 0.00 0.00 61.79 61.17 1mwn h SER 78 Cb -0.12 -0.29 -0.01 0.00 0.14 0.00 0.00 62.40 62.12 1mwn h SER 78 CO -0.07 0.85 0.08 0.24 -1.14 0.00 0.00 176.83 176.79 1mwn h MET 79 N 1.33 0.51 0.00 3.45 2.86 -0.31 0.15 114.93 122.92 1mwn h MET 79 Ca 0.35 -0.12 -0.21 0.00 -2.06 0.00 0.00 59.70 57.66 1mwn h MET 79 Cb -0.11 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 31.45 1mwn h MET 79 CO -0.07 0.57 -1.01 0.28 1.06 0.00 0.00 176.91 177.73 1mwn h VAL 80 N 0.35 1.70 -0.33 -2.22 2.07 -1.09 -1.51 116.25 115.22 1mwn h VAL 80 Ca 0.10 -3.42 -0.15 0.00 0.82 0.00 0.00 66.70 64.05 1mwn h VAL 80 Cb 0.29 2.84 -0.01 0.00 -1.52 0.00 0.00 31.29 32.90 1mwn h VAL 80 CO 0.00 0.97 -0.39 0.74 0.02 0.00 0.00 177.57 178.91 1mwn h THR 81 N 0.00 1.28 -0.04 2.57 2.02 0.85 -1.46 112.91 118.14 1mwn h THR 81 Ca -0.02 -1.57 -0.22 0.00 0.77 0.00 0.00 66.41 65.37 1mwn h THR 81 Cb 1.78 1.45 0.02 0.00 -1.74 0.00 0.00 68.15 69.65 1mwn h THR 81 CO 0.13 0.51 -0.85 0.71 0.37 0.00 0.00 175.52 176.40 1mwn h THR 82 N 0.66 1.32 -0.53 3.16 1.35 -0.72 -2.04 112.91 116.11 1mwn h THR 82 Ca 0.05 -2.12 -0.04 0.00 -0.55 0.00 0.00 66.41 63.75 1mwn h THR 82 Cb 0.96 2.35 -0.02 0.00 -1.73 0.00 0.00 68.15 69.70 1mwn h THR 82 CO 0.09 0.65 0.17 0.00 -0.25 0.00 0.00 175.52 176.18 1mwn h ALA 83 N 0.41 0.69 -0.51 6.62 0.00 -1.24 -1.14 119.26 124.09 1mwn h ALA 83 Ca -0.10 -0.19 -0.11 0.00 0.00 0.00 0.00 54.91 54.51 1mwn h ALA 83 Cb 1.51 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 19.08 1mwn h ALA 83 CO 0.17 0.34 -0.13 0.00 0.00 0.00 0.00 179.25 179.63 1mwn h HIS 85 N 0.85 1.23 0.00 0.00 6.17 -1.10 -2.66 115.15 119.65 1mwn h HIS 85 Ca 0.13 -0.07 -0.04 0.00 0.71 0.00 0.00 60.37 61.11 1mwn h HIS 85 Cb 0.70 -0.38 -0.01 0.00 2.52 0.00 0.00 27.41 30.24 1mwn h HIS 85 CO 0.05 0.90 -0.17 0.93 0.71 0.00 0.00 177.93 180.35 1mwn h GLU 86 N 1.21 0.00 0.00 5.26 4.39 -1.07 -2.93 114.58 121.44 1mwn h GLU 86 Ca 0.29 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.99 1mwn h GLU 86 Cb 0.14 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.79 1mwn h GLU 86 CO -0.03 0.17 0.43 1.97 -1.16 0.00 0.00 179.01 180.39 1mwn n PHE 87 N -3.70 0.19 -3.79 4.33 -1.74 -1.00 -3.91 117.46 107.84 1mwn n PHE 87 Ca -0.02 0.10 -0.35 0.00 -0.56 0.00 0.00 57.45 56.63 1mwn n PHE 87 Cb 0.28 -0.34 -0.09 0.00 1.52 0.00 0.00 39.48 40.86 1mwn n PHE 87 CO 0.00 0.00 0.00 0.12 -0.56 0.00 0.00 176.76 176.32 1mwn s PHE 88 N -2.95 3.36 -0.97 2.97 5.36 -1.11 -4.53 117.98 120.10 1mwn s PHE 88 Ca -0.01 0.25 -0.11 0.00 -0.96 0.00 0.00 56.93 56.10 1mwn s PHE 88 Cb 0.02 -2.15 -0.01 0.00 -0.34 0.00 0.00 43.02 40.54 1mwn s PHE 88 CO 0.05 0.23 0.74 0.39 -1.46 0.00 0.00 175.22 175.17 1mwn n GLU 89 N 3.61 -1.37 -0.37 10.12 1.02 -1.26 -4.85 120.64 127.54 1mwn n GLU 89 Ca -0.16 0.79 -0.02 0.00 -0.02 0.00 0.00 57.16 57.75 1mwn n GLU 89 Cb 0.52 -4.27 0.10 0.00 -0.02 0.00 0.00 31.44 27.78 1mwn n GLU 89 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1mwn h HIS 90 N -0.95 1.23 -0.00 -0.32 -0.00 -1.80 -3.50 115.15 109.81 1mwn h HIS 90 Ca -0.50 0.03 0.00 0.00 -0.00 0.00 0.00 60.37 59.90 1mwn h HIS 90 Cb 1.28 -0.42 0.00 0.00 -0.00 0.00 0.00 27.41 28.27 1mwn h HIS 90 CO 0.28 0.78 0.00 0.39 -0.00 0.00 0.00 177.93 179.38