#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3m0w h PRO 4 N 7.58 0.60 -0.44 0.00 0.11 -2.05 -1.02 132.00 136.79 3m0w h PRO 4 Ca -0.08 -0.04 -0.05 0.00 0.11 0.00 0.00 66.00 65.95 3m0w h PRO 4 Cb 0.99 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 31.95 3m0w h PRO 4 CO 0.50 0.40 0.09 1.25 -0.21 0.00 0.00 178.00 180.04 3m0w h LEU 5 N 0.62 0.68 -1.08 2.35 5.85 -1.99 0.30 115.31 122.04 3m0w h LEU 5 Ca 0.43 -0.24 -0.08 0.00 0.84 0.00 0.00 57.88 58.83 3m0w h LEU 5 Cb 0.58 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.41 3m0w h LEU 5 CO -0.34 0.74 -0.20 -0.33 -0.34 0.00 0.00 178.44 177.97 3m0w h GLU 6 N 0.58 0.41 -0.15 1.25 5.08 -1.90 -1.36 114.58 118.49 3m0w h GLU 6 Ca 0.14 -0.13 -0.15 0.00 -1.00 0.00 0.00 59.36 58.21 3m0w h GLU 6 Cb 0.34 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 3m0w h GLU 6 CO 0.00 0.60 -0.55 -0.22 -1.00 0.00 0.00 179.01 177.85 3m0w h LYS 7 N 0.37 0.43 -0.61 2.33 3.64 -0.72 -2.33 116.57 119.69 3m0w h LYS 7 Ca 0.06 -0.27 -0.01 0.00 -1.27 0.00 0.00 60.65 59.17 3m0w h LYS 7 Cb 0.57 0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.39 3m0w h LYS 7 CO 0.04 0.87 0.36 0.00 -2.27 0.00 0.00 179.45 178.45 3m0w h ALA 8 N 1.08 0.78 -0.70 5.00 0.00 0.09 -0.01 119.26 125.50 3m0w h ALA 8 Ca 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 3m0w h ALA 8 Cb 1.07 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 18.58 3m0w h ALA 8 CO 0.10 0.27 0.40 -0.07 0.00 0.00 0.00 179.25 179.95 3m0w h LEU 9 N 0.83 0.86 -0.47 0.00 3.38 -1.20 -1.41 115.31 117.31 3m0w h LEU 9 Ca 0.22 -0.08 0.05 0.00 0.09 0.00 0.00 57.88 58.15 3m0w h LEU 9 Cb -0.00 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.48 3m0w h LEU 9 CO -0.04 0.70 0.21 -0.78 0.09 0.00 0.00 178.44 178.61 3m0w h ASP 10 N 0.96 0.27 -0.42 -0.43 1.82 -0.96 -1.95 116.42 115.70 3m0w h ASP 10 Ca 0.25 0.04 -0.05 0.00 -0.39 0.00 0.00 57.03 56.87 3m0w h ASP 10 Cb 0.01 -0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.00 3m0w h ASP 10 CO -0.04 0.19 0.08 0.58 -1.61 0.00 0.00 179.24 178.44 3m0w h VAL 11 N 0.41 1.22 -0.57 2.25 2.07 -0.64 0.72 116.25 121.71 3m0w h VAL 11 Ca 0.21 -0.84 -0.11 0.00 0.82 0.00 0.00 66.70 66.78 3m0w h VAL 11 Cb 0.17 0.76 -0.02 0.00 -1.52 0.00 0.00 31.29 30.68 3m0w h VAL 11 CO -0.18 0.31 -0.07 0.24 0.02 0.00 0.00 177.57 177.88 3m0w h MET 12 N 0.73 1.05 0.22 1.57 2.86 -0.76 -0.71 114.93 119.88 3m0w h MET 12 Ca 0.16 -0.37 -0.29 0.00 -2.06 0.00 0.00 59.70 57.13 3m0w h MET 12 Cb 0.33 -0.08 0.03 0.00 0.06 0.00 0.00 31.60 31.95 3m0w h MET 12 CO 0.00 1.07 -1.29 0.28 1.06 0.00 0.00 176.91 178.03 3m0w h VAL 13 N 0.94 1.34 -0.39 -2.22 2.07 -1.16 -3.25 116.25 113.58 3m0w h VAL 13 Ca 0.15 -2.63 -0.10 0.00 0.82 0.00 0.00 66.70 64.94 3m0w h VAL 13 Cb 0.64 3.06 -0.02 0.00 -1.52 0.00 0.00 31.29 33.45 3m0w h VAL 13 CO 0.04 0.78 -0.16 0.28 0.02 0.00 0.00 177.57 178.53 3m0w h SER 14 N 0.02 0.73 -0.19 0.57 0.02 -0.80 -2.87 113.55 111.03 3m0w h SER 14 Ca -0.22 -0.23 -0.08 0.00 -0.84 0.00 0.00 61.79 60.42 3m0w h SER 14 Cb 2.01 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 64.34 3m0w h SER 14 CO 0.24 0.89 -0.11 0.74 -1.14 0.00 0.00 176.83 177.45 3m0w h THR 15 N 0.65 1.24 -0.04 -2.27 2.02 -1.23 -1.51 112.91 111.76 3m0w h THR 15 Ca 0.10 -1.04 -0.00 0.00 0.77 0.00 0.00 66.41 66.24 3m0w h THR 15 Cb 0.63 1.11 -0.00 0.00 -1.74 0.00 0.00 68.15 68.15 3m0w h THR 15 CO 0.04 0.35 0.03 0.15 0.37 0.00 0.00 175.52 176.46 3m0w h PHE 16 N 0.52 0.06 0.00 3.16 3.57 -1.54 -2.92 116.94 119.79 3m0w h PHE 16 Ca 0.09 0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.53 3m0w h PHE 16 Cb 0.51 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 39.22 3m0w h PHE 16 CO 0.02 0.07 -0.30 0.45 -2.23 0.00 0.00 178.31 176.31 3m0w h HIS 17 N 0.03 0.00 0.00 0.41 3.86 -1.44 -1.53 115.15 116.48 3m0w h HIS 17 Ca 0.02 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.22 3m0w h HIS 17 Cb 0.02 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.49 3m0w h HIS 17 CO -0.07 0.30 -0.05 -0.22 0.86 0.00 0.00 177.93 178.76 3m0w h LYS 18 N 0.00 0.00 0.00 2.45 3.64 -1.08 -3.04 116.57 118.54 3m0w h LYS 18 Ca -0.00 0.00 -0.16 0.00 -1.27 0.00 0.00 60.65 59.22 3m0w h LYS 18 Cb 0.83 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.62 3m0w h LYS 18 CO 0.04 0.05 -1.73 0.66 -2.27 0.00 0.00 179.45 176.20 3m0w n TYR 19 N -4.06 0.00 0.15 1.91 4.01 -1.04 -4.59 117.16 113.54 3m0w n TYR 19 Ca -0.03 0.00 0.02 0.00 -0.16 0.00 0.00 57.90 57.73 3m0w n TYR 19 Cb 0.13 -0.49 0.20 0.00 -0.31 0.00 0.00 39.34 38.87 3m0w n TYR 19 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 3m0w h SER 20 N 0.00 0.00 -0.40 7.72 4.64 -1.27 -3.09 113.55 121.14 3m0w h SER 20 Ca -0.24 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.08 3m0w h SER 20 Cb 1.44 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.53 3m0w h SER 20 CO 0.01 0.53 0.00 0.61 -0.87 0.00 0.00 176.83 177.12 3m0w n GLY 21 N 0.46 1.38 0.07 -0.77 0.00 -1.14 -4.09 105.19 101.10 3m0w n GLY 21 Ca -0.00 -0.48 -0.13 0.00 0.00 0.00 0.00 46.02 45.40 3m0w n GLY 21 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3m0w h LYS 22 N 2.45 -0.00 -4.64 1.61 1.57 -1.81 -3.47 116.57 112.28 3m0w h LYS 22 Ca 0.00 0.00 -0.24 0.00 -1.87 0.00 0.00 60.65 58.54 3m0w h LYS 22 Cb 0.79 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 32.95 3m0w h LYS 22 CO 0.08 0.86 -0.67 -1.21 -0.57 0.00 0.00 179.45 177.94 3m0w s GLU 23 N -2.61 0.95 5.44 3.15 2.02 -1.26 -5.11 118.70 121.29 3m0w s GLU 23 Ca -0.18 -1.43 0.00 0.00 0.02 0.00 0.00 54.97 53.38 3m0w s GLU 23 Cb -0.02 -0.12 0.00 0.00 0.10 0.00 0.00 34.13 34.09 3m0w s GLU 23 CO 0.66 -0.12 0.00 0.41 0.02 0.00 0.00 175.26 176.23 3m0w n GLY 24 N -0.13 2.40 3.67 -1.39 0.00 -1.26 -4.48 105.19 104.00 3m0w n GLY 24 Ca -0.09 -0.46 -0.45 0.00 0.00 0.00 0.00 46.02 45.02 3m0w n GLY 24 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3m0w n ASP 25 N 0.58 3.74 0.10 1.61 -0.08 -1.26 -4.86 116.55 116.38 3m0w n ASP 25 Ca 0.00 0.96 0.11 0.00 -1.51 0.00 0.00 54.79 54.35 3m0w n ASP 25 Cb 0.00 -1.45 0.46 0.00 2.34 0.00 0.00 41.12 42.47 3m0w n ASP 25 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 3m0w n LYS 26 N 6.64 0.17 -0.23 -0.67 4.76 -1.26 -2.69 118.16 124.88 3m0w n LYS 26 Ca 0.21 0.35 0.06 0.00 -2.87 0.00 0.00 58.31 56.07 3m0w n LYS 26 Cb 0.34 -1.79 0.16 0.00 -1.84 0.00 0.00 35.03 31.90 3m0w n LYS 26 CO 0.00 0.00 0.00 1.19 -1.37 0.00 0.00 177.40 177.22 3m0w n PHE 27 N -2.10 0.49 -4.07 2.13 3.72 -1.26 -2.87 117.46 113.50 3m0w n PHE 27 Ca 0.03 -0.71 -0.09 0.00 -0.05 0.00 0.00 57.45 56.63 3m0w n PHE 27 Cb 0.25 -0.15 -0.10 0.00 -0.94 0.00 0.00 39.48 38.53 3m0w n PHE 27 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 3m0w s LYS 28 N -1.94 0.55 -0.26 -1.08 1.02 -1.09 -4.24 119.74 112.70 3m0w s LYS 28 Ca 0.28 -1.02 -0.09 0.00 0.02 0.00 0.00 55.97 55.16 3m0w s LYS 28 Cb 0.20 0.06 -0.04 0.00 -0.52 0.00 0.00 37.83 37.54 3m0w s LYS 28 CO 0.09 -0.06 0.11 -0.51 -0.92 0.00 0.00 175.35 174.06 3m0w s LEU 29 N -2.39 3.65 0.71 3.17 1.43 0.76 -4.60 118.68 121.41 3m0w s LEU 29 Ca -0.00 -0.13 -0.06 0.00 -1.03 0.00 0.00 54.13 52.91 3m0w s LEU 29 Cb 0.01 -1.99 0.07 0.00 0.03 0.00 0.00 46.19 44.31 3m0w s LEU 29 CO -0.06 -0.04 1.01 0.54 0.23 0.00 0.00 176.35 178.03 3m0w s ASN 30 N 1.65 4.70 0.25 2.29 2.20 -1.26 -0.83 114.94 123.93 3m0w s ASN 30 Ca 0.07 0.30 -0.07 0.00 -0.94 0.00 0.00 52.86 52.22 3m0w s ASN 30 Cb -0.15 -0.91 0.45 0.00 -2.00 0.00 0.00 41.25 38.63 3m0w s ASN 30 CO 0.06 -1.65 1.61 0.11 -2.94 0.00 0.00 177.10 174.29 3m0w h LYS 31 N -0.59 0.05 0.06 3.55 6.56 -1.99 0.17 116.57 124.37 3m0w h LYS 31 Ca -0.43 -0.00 -0.00 0.00 -1.06 0.00 0.00 60.65 59.15 3m0w h LYS 31 Cb 1.30 -0.01 0.00 0.00 -0.57 0.00 0.00 32.23 32.95 3m0w h LYS 31 CO 0.56 0.03 -0.03 1.03 -2.06 0.00 0.00 179.45 178.98 3m0w h SER 32 N 0.05 -0.06 -0.70 0.86 0.87 -1.98 -0.84 113.55 111.74 3m0w h SER 32 Ca 0.43 -0.22 -0.04 0.00 -1.23 0.00 0.00 61.79 60.74 3m0w h SER 32 Cb 0.75 0.02 -0.03 0.00 -0.44 0.00 0.00 62.40 62.69 3m0w h SER 32 CO -0.77 0.18 0.30 -0.33 -0.53 0.00 0.00 176.83 175.68 3m0w h GLU 33 N -0.32 1.04 -0.99 2.24 5.08 -1.67 -1.57 114.58 118.39 3m0w h GLU 33 Ca -0.01 -0.18 0.06 0.00 -1.00 0.00 0.00 59.36 58.23 3m0w h GLU 33 Cb 0.28 -0.17 -0.06 0.00 0.50 0.00 0.00 28.75 29.29 3m0w h GLU 33 CO 0.01 0.85 0.64 1.25 -1.00 0.00 0.00 179.01 180.76 3m0w h LEU 34 N 1.00 1.03 -0.64 1.33 5.85 -0.60 -1.83 115.31 121.46 3m0w h LEU 34 Ca 0.24 0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.93 3m0w h LEU 34 Cb 0.18 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 40.97 3m0w h LEU 34 CO -0.02 0.67 0.26 0.50 -0.34 0.00 0.00 178.44 179.51 3m0w h LYS 35 N 1.18 0.95 -0.12 1.25 1.63 -0.35 -1.95 116.57 119.16 3m0w h LYS 35 Ca 0.42 -0.17 -0.00 0.00 -0.85 0.00 0.00 60.65 60.05 3m0w h LYS 35 Cb 0.13 -0.16 -0.01 0.00 -0.60 0.00 0.00 32.23 31.59 3m0w h LYS 35 CO -0.16 0.79 0.06 0.93 -3.45 0.00 0.00 179.45 177.62 3m0w h GLU 36 N 0.89 0.17 -0.36 1.90 5.08 -1.00 -2.03 114.58 119.22 3m0w h GLU 36 Ca 0.21 -0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.56 3m0w h GLU 36 Cb 0.19 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 3m0w h GLU 36 CO -0.02 0.20 0.23 1.25 -1.00 0.00 0.00 179.01 179.67 3m0w h LEU 37 N 0.09 0.40 -0.17 1.33 6.46 -1.17 0.11 115.31 122.36 3m0w h LEU 37 Ca 0.04 -0.01 -0.01 0.00 -0.12 0.00 0.00 57.88 57.79 3m0w h LEU 37 Cb 0.08 -0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 39.91 3m0w h LEU 37 CO -0.01 0.29 0.07 -0.07 -0.62 0.00 0.00 178.44 178.10 3m0w h LEU 38 N 0.48 0.22 -0.40 2.25 3.38 -1.39 0.23 115.31 120.09 3m0w h LEU 38 Ca 0.14 -0.14 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 3m0w h LEU 38 Cb -0.04 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 3m0w h LEU 38 CO -0.04 0.31 0.19 0.74 0.09 0.00 0.00 178.44 179.72 3m0w h THR 39 N 0.13 1.17 0.00 0.22 2.02 -1.01 -0.61 112.91 114.83 3m0w h THR 39 Ca 0.06 -0.50 -0.13 0.00 0.77 0.00 0.00 66.41 66.61 3m0w h THR 39 Cb 0.15 0.77 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 3m0w h THR 39 CO -0.01 0.19 -1.18 0.03 0.37 0.00 0.00 175.52 174.92 3m0w h ARG 40 N 0.50 0.00 0.00 6.66 3.08 -0.78 -3.37 114.38 120.47 3m0w h ARG 40 Ca 0.14 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.16 3m0w h ARG 40 Cb 0.12 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.17 3m0w h ARG 40 CO -0.02 0.29 -1.28 0.39 -1.07 0.00 0.00 179.97 178.28 3m0w n GLU 41 N -2.93 1.12 -2.58 0.04 -0.58 0.80 -4.73 120.64 111.78 3m0w n GLU 41 Ca -0.06 -0.04 -0.15 0.00 -0.42 0.00 0.00 57.16 56.50 3m0w n GLU 41 Cb 0.78 -1.13 0.02 0.00 -0.57 0.00 0.00 31.44 30.54 3m0w n GLU 41 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 3m0w n LEU 42 N -1.85 2.71 0.26 -4.62 4.77 -0.25 -4.91 117.00 113.12 3m0w n LEU 42 Ca -0.03 -4.17 0.09 0.00 -0.03 0.00 0.00 56.01 51.87 3m0w n LEU 42 Cb 0.31 0.11 0.68 0.00 -2.33 0.00 0.00 43.42 42.19 3m0w n LEU 42 CO 0.11 1.75 1.06 1.55 -1.33 0.00 0.00 177.39 180.53 3m0w h PRO 43 N 2.77 0.00 -0.25 3.23 0.13 -1.68 -1.70 132.00 134.50 3m0w h PRO 43 Ca 0.05 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 65.10 3m0w h PRO 43 Cb 1.14 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.25 3m0w h PRO 43 CO 0.59 0.02 -0.20 0.77 -0.23 0.00 0.00 178.00 178.95 3m0w h SER 44 N 0.00 0.43 -0.00 1.44 0.02 -1.91 -3.07 113.55 110.47 3m0w h SER 44 Ca -0.00 -0.13 -0.27 0.00 -0.84 0.00 0.00 61.79 60.55 3m0w h SER 44 Cb 0.04 -0.12 0.02 0.00 0.14 0.00 0.00 62.40 62.48 3m0w h SER 44 CO 0.00 0.65 -1.04 0.15 -1.14 0.00 0.00 176.83 175.45 3m0w h PHE 45 N 0.40 1.05 -0.78 3.45 3.57 -1.68 -3.55 116.94 119.40 3m0w h PHE 45 Ca 0.07 -0.57 0.00 0.00 3.53 0.00 0.00 57.97 61.00 3m0w h PHE 45 Cb 0.58 -0.12 0.00 0.00 2.79 0.00 0.00 35.95 39.20 3m0w h PHE 45 CO 0.02 1.41 0.00 -0.11 -2.23 0.00 0.00 178.31 177.40 3m0w n LEU 46 N -3.86 0.00 0.00 0.59 7.94 -1.16 -5.19 117.00 115.33 3m0w n LEU 46 Ca -0.11 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.79 3m0w n LEU 46 Cb 0.88 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.83 3m0w n LEU 46 CO 0.56 -0.68 0.00 0.41 -1.11 0.00 0.00 177.39 176.57 3m0w n THR 50 N -1.51 0.00 -2.36 1.96 -1.04 -1.26 -5.07 114.28 105.00 3m0w n THR 50 Ca 0.00 0.00 -0.29 0.00 -2.04 0.00 0.00 64.05 61.72 3m0w n THR 50 Cb 0.00 0.00 0.01 0.00 -1.82 0.00 0.00 70.33 68.52 3m0w n THR 50 CO 0.00 0.00 0.00 1.51 -0.64 0.00 0.00 175.07 175.94 3m0w s ASP 51 N 0.00 6.20 0.56 8.00 3.84 -1.26 -4.97 116.67 129.04 3m0w s ASP 51 Ca 0.00 1.08 0.25 0.00 -0.00 0.00 0.00 52.55 53.88 3m0w s ASP 51 Cb 0.00 -2.28 1.60 0.00 -1.38 0.00 0.00 42.92 40.85 3m0w s ASP 51 CO 0.00 -0.71 2.19 1.05 -0.00 0.00 0.00 175.17 177.70 3m0w h GLU 52 N 0.01 0.00 -0.24 2.11 4.11 -2.06 -2.55 114.58 115.97 3m0w h GLU 52 Ca -0.46 0.00 -0.08 0.00 0.07 0.00 0.00 59.36 58.90 3m0w h GLU 52 Cb 1.20 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.45 3m0w h GLU 52 CO 0.62 0.03 -0.14 0.00 0.07 0.00 0.00 179.01 179.58 3m0w h ALA 53 N 1.97 0.34 -0.35 1.06 0.00 -1.99 -1.55 119.26 118.75 3m0w h ALA 53 Ca -0.00 -0.32 -0.05 0.00 0.00 0.00 0.00 54.91 54.54 3m0w h ALA 53 Cb 0.06 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3m0w h ALA 53 CO 0.00 0.22 0.01 0.00 0.00 0.00 0.00 179.25 179.49 3m0w h ALA 54 N 0.71 1.38 -0.38 0.00 0.00 -1.86 -0.40 119.26 118.71 3m0w h ALA 54 Ca 0.05 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 3m0w h ALA 54 Cb 0.66 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 3m0w h ALA 54 CO 0.04 0.43 0.17 0.74 0.00 0.00 0.00 179.25 180.63 3m0w h PHE 55 N 0.51 0.56 -0.51 0.00 -1.00 -1.37 -1.98 116.94 113.15 3m0w h PHE 55 Ca 0.11 -0.03 -0.03 0.00 2.81 0.00 0.00 57.97 60.83 3m0w h PHE 55 Cb 0.31 -0.17 -0.02 0.00 3.61 0.00 0.00 35.95 39.68 3m0w h PHE 55 CO 0.01 0.49 0.20 0.37 -1.61 0.00 0.00 178.31 177.76 3m0w h GLN 56 N 0.47 0.77 -0.60 1.51 5.75 -0.86 0.41 115.11 122.57 3m0w h GLN 56 Ca 0.13 -0.15 0.05 0.00 -0.15 0.00 0.00 58.65 58.53 3m0w h GLN 56 Cb 0.15 -0.12 -0.03 0.00 1.07 0.00 0.00 27.48 28.54 3m0w h GLN 56 CO -0.01 0.69 0.39 -0.22 -2.65 0.00 0.00 178.83 177.03 3m0w h LYS 57 N 0.69 0.60 0.00 1.69 3.64 -1.00 0.54 116.57 122.73 3m0w h LYS 57 Ca 0.17 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.51 3m0w h LYS 57 Cb 0.21 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 31.90 3m0w h LYS 57 CO -0.01 0.40 -0.01 1.25 -2.27 0.00 0.00 179.45 178.81 3m0w h LEU 58 N 0.62 0.01 -1.10 5.20 5.85 -0.53 -2.29 115.31 123.07 3m0w h LEU 58 Ca 0.25 -0.89 0.14 0.00 0.84 0.00 0.00 57.88 58.22 3m0w h LEU 58 Cb 0.20 -0.00 -0.08 0.00 0.37 0.00 0.00 40.66 41.15 3m0w h LEU 58 CO -0.07 0.89 0.61 -0.03 -0.34 0.00 0.00 178.44 179.50 3m0w h MET 59 N -0.88 0.85 -0.26 1.25 4.05 -0.07 -1.28 114.93 118.58 3m0w h MET 59 Ca -0.00 -0.05 -0.02 0.00 -0.28 0.00 0.00 59.70 59.35 3m0w h MET 59 Cb 0.90 -0.19 -0.01 0.00 -0.80 0.00 0.00 31.60 31.49 3m0w h MET 59 CO 0.00 0.56 0.08 1.03 0.23 0.00 0.00 176.91 178.81 3m0w h SER 60 N 0.87 0.38 -0.69 1.39 0.87 -0.91 -2.27 113.55 113.19 3m0w h SER 60 Ca 0.49 -0.20 -0.01 0.00 -1.23 0.00 0.00 61.79 60.84 3m0w h SER 60 Cb 0.61 -0.10 -0.03 0.00 -0.44 0.00 0.00 62.40 62.44 3m0w h SER 60 CO -0.26 0.48 0.41 0.78 -0.53 0.00 0.00 176.83 177.71 3m0w h ASN 61 N 0.25 0.84 0.39 6.23 2.35 -0.73 -3.20 115.58 121.72 3m0w h ASN 61 Ca 0.08 -0.07 -0.16 0.00 -0.55 0.00 0.00 56.30 55.60 3m0w h ASN 61 Cb 0.24 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.39 3m0w h ASN 61 CO -0.00 0.67 -0.68 -0.07 -1.65 0.00 0.00 177.43 175.70 3m0w h LEU 62 N 0.95 0.30 -7.75 1.61 3.38 -1.19 -3.36 115.31 109.24 3m0w h LEU 62 Ca 0.25 -0.19 -0.72 0.00 0.09 0.00 0.00 57.88 57.30 3m0w h LEU 62 Cb -0.01 -0.09 -0.15 0.00 0.09 0.00 0.00 40.66 40.50 3m0w h LEU 62 CO -0.04 0.89 1.56 -0.62 0.09 0.00 0.00 178.44 180.31 3m0w s ASP 63 N -6.91 7.02 0.32 -0.43 2.15 -0.86 -4.80 116.67 113.16 3m0w s ASP 63 Ca -0.04 -2.88 0.16 0.00 0.43 0.00 0.00 52.55 50.22 3m0w s ASP 63 Cb 0.11 -2.44 0.37 0.00 -0.30 0.00 0.00 42.92 40.66 3m0w s ASP 63 CO 0.81 -0.84 1.58 0.77 -0.17 0.00 0.00 175.17 177.32 3m0w h SER 64 N 7.23 0.00 -0.12 -0.34 4.64 -1.79 -2.88 113.55 120.29 3m0w h SER 64 Ca 0.35 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.67 3m0w h SER 64 Cb 0.87 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.96 3m0w h SER 64 CO 1.30 0.47 0.00 -0.46 -0.87 0.00 0.00 176.83 177.27 3m0w n ASN 65 N -3.40 1.71 -3.70 4.97 6.94 -1.26 -4.97 115.26 115.55 3m0w n ASN 65 Ca 0.01 -1.66 -0.27 0.00 -0.02 0.00 0.00 54.58 52.64 3m0w n ASN 65 Cb 0.63 -0.07 0.05 0.00 -2.36 0.00 0.00 39.78 38.02 3m0w n ASN 65 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 3m0w n ARG 66 N 0.34 -6.33 -0.68 -3.83 1.74 -1.09 -4.89 116.66 101.93 3m0w n ARG 66 Ca 0.17 0.71 0.08 0.00 -0.77 0.00 0.00 57.85 58.04 3m0w n ARG 66 Cb 0.35 -5.65 0.36 0.00 -1.02 0.00 0.00 32.46 26.50 3m0w n ARG 66 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 3m0w n ASP 67 N -2.85 4.95 0.00 0.55 5.75 -1.26 -4.95 116.55 118.74 3m0w n ASP 67 Ca 0.02 -2.66 0.00 0.00 -0.01 0.00 0.00 54.79 52.14 3m0w n ASP 67 Cb 0.55 -0.60 0.00 0.00 -1.03 0.00 0.00 41.12 40.04 3m0w n ASP 67 CO 0.00 0.00 0.00 0.59 -0.11 0.00 0.00 177.20 177.68 3m0w n ASN 68 N 0.76 -3.53 -4.09 -1.12 5.03 -1.26 -4.97 115.26 106.08 3m0w n ASN 68 Ca 0.26 0.00 -0.08 0.00 0.87 0.00 0.00 54.58 55.63 3m0w n ASN 68 Cb 0.98 -1.97 -0.10 0.00 -1.02 0.00 0.00 39.78 37.67 3m0w n ASN 68 CO 0.00 0.00 0.00 -1.61 -1.83 0.00 0.00 177.26 173.82 3m0w s GLU 69 N -0.97 0.72 -0.33 3.52 2.02 -1.26 -4.48 118.70 117.91 3m0w s GLU 69 Ca 0.00 -1.26 -0.10 0.00 0.02 0.00 0.00 54.97 53.63 3m0w s GLU 69 Cb 0.00 0.23 0.01 0.00 0.10 0.00 0.00 34.13 34.47 3m0w s GLU 69 CO 0.00 -0.17 0.17 0.08 0.02 0.00 0.00 175.26 175.37 3m0w s VAL 70 N -3.95 4.61 0.65 2.63 1.01 -0.01 -4.73 120.40 120.61 3m0w s VAL 70 Ca 0.12 -0.58 -0.06 0.00 0.00 0.00 0.00 61.98 61.46 3m0w s VAL 70 Cb 0.08 -3.43 0.04 0.00 0.00 0.00 0.00 36.38 33.06 3m0w s VAL 70 CO -0.07 -0.05 0.96 1.51 0.00 0.00 0.00 175.10 177.46 3m0w s ASP 71 N 1.59 5.15 0.29 3.32 1.47 -1.26 -0.17 116.67 127.07 3m0w s ASP 71 Ca 0.04 0.56 0.03 0.00 1.18 0.00 0.00 52.55 54.35 3m0w s ASP 71 Cb -0.18 -1.35 0.62 0.00 -0.34 0.00 0.00 42.92 41.67 3m0w s ASP 71 CO 0.06 -1.37 1.83 0.15 0.68 0.00 0.00 175.17 176.52 3m0w h PHE 72 N -0.41 1.10 -0.42 2.11 3.57 -1.99 0.16 116.94 121.05 3m0w h PHE 72 Ca -0.45 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.04 3m0w h PHE 72 Cb 1.29 -0.35 -0.02 0.00 2.79 0.00 0.00 35.95 39.67 3m0w h PHE 72 CO 0.39 0.39 0.08 0.37 -2.23 0.00 0.00 178.31 177.32 3m0w h GLN 73 N 0.92 0.69 -0.52 1.11 4.15 -1.96 0.73 115.11 120.22 3m0w h GLN 73 Ca 0.51 -0.18 -0.02 0.00 0.77 0.00 0.00 58.65 59.74 3m0w h GLN 73 Cb 0.60 -0.08 -0.03 0.00 0.21 0.00 0.00 27.48 28.18 3m0w h GLN 73 CO -0.29 0.71 0.24 0.93 -1.93 0.00 0.00 178.83 178.50 3m0w h GLU 74 N 0.55 0.73 -0.23 1.69 5.08 -1.66 -2.58 114.58 118.16 3m0w h GLU 74 Ca 0.13 -0.09 -0.02 0.00 -1.00 0.00 0.00 59.36 58.38 3m0w h GLU 74 Cb 0.35 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.45 3m0w h GLU 74 CO 0.01 0.58 0.05 -0.92 -1.00 0.00 0.00 179.01 177.73 3m0w h TYR 75 N 0.73 0.38 -0.70 4.33 3.20 -0.36 -2.24 116.97 122.32 3m0w h TYR 75 Ca 0.18 -0.05 0.04 0.00 3.14 0.00 0.00 58.73 62.05 3m0w h TYR 75 Cb 0.10 -0.11 -0.05 0.00 1.54 0.00 0.00 36.73 38.21 3m0w h TYR 75 CO 0.01 0.47 0.42 0.00 -1.64 0.00 0.00 178.16 177.42 3m0w h VAL 77 N 0.79 0.93 -0.32 0.00 2.07 -1.38 -0.29 116.25 118.05 3m0w h VAL 77 Ca 0.29 -0.17 0.02 0.00 0.82 0.00 0.00 66.70 67.67 3m0w h VAL 77 Cb 0.10 0.40 -0.03 0.00 -1.52 0.00 0.00 31.29 30.24 3m0w h VAL 77 CO -0.14 0.09 0.15 0.15 0.02 0.00 0.00 177.57 177.84 3m0w h PHE 78 N 0.49 0.28 -0.52 1.57 3.57 -0.70 -0.28 116.94 121.34 3m0w h PHE 78 Ca 0.24 0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.68 3m0w h PHE 78 Cb 0.17 -0.08 -0.02 0.00 2.79 0.00 0.00 35.95 38.81 3m0w h PHE 78 CO -0.11 0.15 0.06 -0.07 -2.23 0.00 0.00 178.31 176.11 3m0w h LEU 79 N 0.31 0.85 -0.92 0.59 3.38 -0.82 -2.20 115.31 116.50 3m0w h LEU 79 Ca 0.13 -0.27 0.06 0.00 0.09 0.00 0.00 57.88 57.89 3m0w h LEU 79 Cb 0.06 -0.23 -0.06 0.00 0.09 0.00 0.00 40.66 40.52 3m0w h LEU 79 CO -0.10 0.91 0.58 0.28 0.09 0.00 0.00 178.44 180.20 3m0w h SER 80 N 0.76 0.93 -0.72 -0.43 0.02 -0.86 0.45 113.55 113.70 3m0w h SER 80 Ca 0.16 0.01 0.01 0.00 -0.84 0.00 0.00 61.79 61.13 3m0w h SER 80 Cb 0.44 -0.18 -0.04 0.00 0.14 0.00 0.00 62.40 62.76 3m0w h SER 80 CO 0.01 0.59 0.47 0.00 -1.14 0.00 0.00 176.83 176.77 3m0w h ILE 82 N 0.95 1.13 -0.35 0.00 2.04 -0.78 -2.34 117.51 118.15 3m0w h ILE 82 Ca 0.27 -0.32 0.03 0.00 1.00 0.00 0.00 64.86 65.83 3m0w h ILE 82 Cb -0.08 0.80 -0.03 0.00 -0.74 0.00 0.00 36.82 36.77 3m0w h ILE 82 CO -0.07 0.13 0.17 0.00 0.00 0.00 0.00 178.15 178.38 3m0w h ALA 83 N 1.04 0.43 -0.72 1.87 0.00 -0.19 -0.81 119.26 120.88 3m0w h ALA 83 Ca 0.11 0.01 0.14 0.00 0.00 0.00 0.00 54.91 55.17 3m0w h ALA 83 Cb 0.05 -0.05 -0.14 0.00 0.00 0.00 0.00 17.79 17.66 3m0w h ALA 83 CO -0.02 -0.20 -0.22 0.52 0.00 0.00 0.00 179.25 179.33 3m0w h MET 84 N 0.36 -0.03 0.05 0.00 2.86 -0.37 0.13 114.93 117.92 3m0w h MET 84 Ca 0.15 0.00 0.02 0.00 -2.06 0.00 0.00 59.70 57.82 3m0w h MET 84 Cb 0.06 0.01 -0.04 0.00 0.06 0.00 0.00 31.60 31.70 3m0w h MET 84 CO -0.11 -0.02 -0.22 1.98 1.06 0.00 0.00 176.91 179.60 3m0w h MET 85 N -0.03 -0.36 -0.80 1.72 -1.53 -0.75 -2.47 114.93 110.71 3m0w h MET 85 Ca 0.33 0.02 0.09 0.00 -3.44 0.00 0.00 59.70 56.71 3m0w h MET 85 Cb 0.55 0.08 -0.07 0.00 -0.55 0.00 0.00 31.60 31.61 3m0w h MET 85 CO -0.76 -0.24 0.45 0.00 0.14 0.00 0.00 176.91 176.51 3m0w h ASN 87 N 0.76 0.53 -0.83 0.00 -1.24 -0.33 -1.43 115.58 113.05 3m0w h ASN 87 Ca 0.39 -0.01 0.12 0.00 0.71 0.00 0.00 56.30 57.51 3m0w h ASN 87 Cb 0.36 -0.13 -0.06 0.00 0.73 0.00 0.00 38.32 39.22 3m0w h ASN 87 CO -0.25 0.37 0.54 -0.33 -1.29 0.00 0.00 177.43 176.48 3m0w h GLU 88 N 0.62 0.65 -0.37 6.67 4.39 -1.06 -1.65 114.58 123.83 3m0w h GLU 88 Ca 0.21 -0.04 0.04 0.00 0.34 0.00 0.00 59.36 59.91 3m0w h GLU 88 Cb 0.05 -0.15 -0.04 0.00 -0.10 0.00 0.00 28.75 28.52 3m0w h GLU 88 CO -0.05 0.43 0.15 0.35 -1.16 0.00 0.00 179.01 178.73 3m0w h PHE 89 N 0.67 0.27 -0.10 4.33 3.57 -1.34 -1.29 116.94 123.04 3m0w h PHE 89 Ca 0.40 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.87 3m0w h PHE 89 Cb 0.61 -0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.27 3m0w h PHE 89 CO -0.00 0.12 -0.14 0.74 -2.23 0.00 0.00 178.31 176.80 3m0w h PHE 90 N 0.31 0.16 -0.29 0.41 -1.00 -1.39 -2.32 116.94 112.83 3m0w h PHE 90 Ca 0.17 -0.02 -0.09 0.00 2.81 0.00 0.00 57.97 60.84 3m0w h PHE 90 Cb 0.13 -0.05 -0.05 0.00 3.61 0.00 0.00 35.95 39.59 3m0w h PHE 90 CO -0.13 0.30 0.11 0.39 -1.61 0.00 0.00 178.31 177.37 3m0w n GLU 91 N -4.29 2.04 -1.44 1.51 1.02 -1.06 -4.88 120.64 113.54 3m0w n GLU 91 Ca -0.01 -1.17 -0.15 0.00 -0.02 0.00 0.00 57.16 55.80 3m0w n GLU 91 Cb 0.26 -1.64 -0.07 0.00 -0.02 0.00 0.00 31.44 29.97 3m0w n GLU 91 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3m0w n GLY 92 N 0.08 1.46 2.96 0.62 0.00 -0.87 -3.12 105.19 106.31 3m0w n GLY 92 Ca 0.16 -0.02 -0.06 0.00 0.00 0.00 0.00 46.02 46.10 3m0w n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3m0w n PHE 93 N -2.30 -2.42 0.37 1.61 3.72 -0.51 -5.04 117.46 112.88 3m0w n PHE 93 Ca -0.15 0.89 0.03 0.00 -0.05 0.00 0.00 57.45 58.17 3m0w n PHE 93 Cb 0.63 -3.87 0.17 0.00 -0.94 0.00 0.00 39.48 35.47 3m0w n PHE 93 CO 0.00 0.00 0.00 -0.35 -0.05 0.00 0.00 176.76 176.36