#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kwq n VAL 21 N 0.00 0.00 -1.93 3.15 3.14 -1.26 -5.19 118.33 116.24 3kwq n VAL 21 Ca 0.00 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.38 3kwq n VAL 21 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 32.78 3kwq n VAL 21 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 3kwq n LEU 22 N 0.00 0.00 -3.20 6.55 7.99 -1.26 -5.17 117.00 121.92 3kwq n LEU 22 Ca 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 56.01 56.01 3kwq n LEU 22 Cb 0.00 0.00 -0.03 0.00 -0.11 0.00 0.00 43.42 43.28 3kwq n LEU 22 CO 0.00 0.00 0.11 -0.13 -1.51 0.00 0.00 177.39 175.86 3kwq s ARG 23 N 2.11 0.52 -0.51 3.23 1.81 -1.26 -5.04 118.95 119.81 3kwq s ARG 23 Ca 0.00 0.90 0.07 0.00 -1.72 0.00 0.00 55.73 54.98 3kwq s ARG 23 Cb 0.00 0.32 0.21 0.00 -0.45 0.00 0.00 34.95 35.03 3kwq s ARG 23 CO 0.00 -0.62 0.79 -3.47 -0.68 0.00 0.00 175.30 171.32 3kwq n ASP 24 N 5.42 -3.20 0.11 0.23 2.03 -1.26 -5.09 116.55 114.78 3kwq n ASP 24 Ca -0.02 -3.08 -0.00 0.00 0.52 0.00 0.00 54.79 52.21 3kwq n ASP 24 Cb 0.51 1.77 -0.02 0.00 -0.72 0.00 0.00 41.12 42.65 3kwq n ASP 24 CO 0.00 0.00 0.00 0.78 -1.92 0.00 0.00 177.20 176.06 3kwq h ASN 25 N 4.58 0.00 -0.90 1.67 2.35 -2.04 -3.41 115.58 117.83 3kwq h ASN 25 Ca -0.03 0.00 -0.73 0.00 -0.55 0.00 0.00 56.30 54.99 3kwq h ASN 25 Cb 1.07 0.00 -0.10 0.00 0.05 0.00 0.00 38.32 39.35 3kwq h ASN 25 CO 0.15 0.63 2.61 0.00 -1.65 0.00 0.00 177.43 179.18 3kwq n ILE 26 N -3.22 4.56 -0.18 2.81 3.06 -1.26 -1.65 119.36 123.48 3kwq n ILE 26 Ca -0.00 -3.90 0.00 0.00 -2.50 0.00 0.00 62.75 56.35 3kwq n ILE 26 Cb 0.80 -2.33 0.00 0.00 0.54 0.00 0.00 39.64 38.65 3kwq n ILE 26 CO 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 176.55 174.05 3kwq n GLN 27 N 3.32 0.32 0.13 9.51 1.13 -1.26 -4.67 117.38 125.86 3kwq n GLN 27 Ca 0.56 0.00 0.12 0.00 -1.94 0.00 0.00 57.00 55.74 3kwq n GLN 27 Cb 0.30 -0.03 0.48 0.00 0.11 0.00 0.00 30.24 31.10 3kwq n GLN 27 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3kwq n GLY 28 N 0.00 -1.33 3.47 1.08 0.00 -0.66 -3.61 105.19 104.15 3kwq n GLY 28 Ca 0.00 0.07 -0.43 0.00 0.00 0.00 0.00 46.02 45.66 3kwq n GLY 28 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3kwq n ILE 29 N -2.23 4.04 -1.24 -0.61 5.41 -1.26 -4.97 119.36 118.50 3kwq n ILE 29 Ca 0.03 -4.28 -0.34 0.00 1.00 0.00 0.00 62.75 59.16 3kwq n ILE 29 Cb 0.26 -2.40 0.12 0.00 -0.71 0.00 0.00 39.64 36.90 3kwq n ILE 29 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 176.55 176.97 3kwq s THR 30 N 3.12 2.03 0.16 1.39 -4.23 -1.24 -4.82 115.64 112.06 3kwq s THR 30 Ca 0.49 0.01 -0.16 0.00 -1.18 0.00 0.00 61.69 60.86 3kwq s THR 30 Cb 0.02 -2.54 0.05 0.00 1.34 0.00 0.00 72.50 71.37 3kwq s THR 30 CO 0.04 -0.01 1.73 0.50 -0.54 0.00 0.00 174.62 176.35 3kwq h LYS 31 N -0.60 0.22 -0.72 3.99 3.64 -1.93 -1.02 116.57 120.15 3kwq h LYS 31 Ca -0.47 -0.01 0.08 0.00 -1.27 0.00 0.00 60.65 58.97 3kwq h LYS 31 Cb 1.31 -0.05 -0.06 0.00 -0.41 0.00 0.00 32.23 33.01 3kwq h LYS 31 CO 0.48 0.15 0.39 -1.35 -2.27 0.00 0.00 179.45 176.84 3kwq h PRO 32 N 0.23 0.66 -0.29 1.90 0.11 -2.00 -0.74 132.00 131.87 3kwq h PRO 32 Ca 0.18 -0.04 -0.06 0.00 0.11 0.00 0.00 66.00 66.19 3kwq h PRO 32 Cb 0.20 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.15 3kwq h PRO 32 CO -0.22 0.44 -0.06 0.00 -0.21 0.00 0.00 178.00 177.95 3kwq h ALA 33 N 1.40 0.40 0.00 -0.75 0.00 -1.76 -2.27 119.26 116.28 3kwq h ALA 33 Ca 0.34 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 3kwq h ALA 33 Cb 0.29 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 3kwq h ALA 33 CO -0.23 0.20 -0.02 0.82 0.00 0.00 0.00 179.25 180.02 3kwq h ILE 34 N 0.32 0.83 0.80 0.00 2.04 -0.63 -1.86 117.51 119.02 3kwq h ILE 34 Ca 0.08 -0.08 -0.04 0.00 1.00 0.00 0.00 64.86 65.81 3kwq h ILE 34 Cb 0.53 1.05 0.01 0.00 -0.74 0.00 0.00 36.82 37.66 3kwq h ILE 34 CO 0.03 0.02 -0.39 0.03 0.00 0.00 0.00 178.15 177.84 3kwq h ARG 35 N 0.00 -1.04 -1.06 2.37 2.47 -0.73 -2.64 114.38 113.75 3kwq h ARG 35 Ca -0.00 0.07 0.31 0.00 -1.26 0.00 0.00 59.98 59.10 3kwq h ARG 35 Cb 0.05 0.24 -0.13 0.00 -1.65 0.00 0.00 29.97 28.48 3kwq h ARG 35 CO 0.00 -0.68 0.64 0.00 0.56 0.00 0.00 179.97 180.49 3kwq h ARG 36 N -1.24 0.36 -0.00 0.04 3.08 -0.80 0.62 114.38 116.44 3kwq h ARG 36 Ca -0.11 -0.02 -0.16 0.00 0.07 0.00 0.00 59.98 59.75 3kwq h ARG 36 Cb 0.84 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.79 3kwq h ARG 36 CO 0.18 0.24 -0.77 -0.07 -1.07 0.00 0.00 179.97 178.48 3kwq h LEU 37 N 0.37 0.06 -0.93 3.04 3.38 -1.37 -2.66 115.31 117.21 3kwq h LEU 37 Ca 0.69 -0.04 -0.10 0.00 0.09 0.00 0.00 57.88 58.51 3kwq h LEU 37 Cb 1.65 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 42.37 3kwq h LEU 37 CO -0.47 0.80 -0.35 0.00 0.09 0.00 0.00 178.44 178.51 3kwq h ALA 38 N 1.20 1.09 -0.03 1.53 0.00 0.53 -2.73 119.26 120.84 3kwq h ALA 38 Ca -0.01 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 3kwq h ALA 38 Cb 1.36 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 19.04 3kwq h ALA 38 CO 0.10 0.58 -0.00 0.00 0.00 0.00 0.00 179.25 179.93 3kwq h ARG 39 N 0.30 0.06 0.00 0.00 2.47 -0.87 -0.14 114.38 116.20 3kwq h ARG 39 Ca 0.03 -0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.73 3kwq h ARG 39 Cb 0.77 -0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.08 3kwq h ARG 39 CO 0.06 0.39 0.09 -0.09 0.56 0.00 0.00 179.97 180.97 3kwq h ARG 40 N -0.26 0.00 -0.01 0.04 2.43 -1.35 1.38 114.38 116.61 3kwq h ARG 40 Ca 0.01 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 3kwq h ARG 40 Cb 0.36 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.91 3kwq h ARG 40 CO 0.00 0.00 -0.02 0.41 -1.51 0.00 0.00 179.97 178.85 3kwq n GLY 41 N -1.12 -0.23 1.73 2.80 0.00 -0.82 -4.91 105.19 102.64 3kwq n GLY 41 Ca -0.03 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.60 3kwq n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kwq n GLY 42 N 1.16 0.52 3.79 -0.02 0.00 0.47 -5.04 105.19 106.07 3kwq n GLY 42 Ca 0.19 -0.87 -0.39 0.00 0.00 0.00 0.00 46.02 44.96 3kwq n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kwq s VAL 43 N -2.00 4.75 -0.21 1.61 1.01 -0.13 -5.00 120.40 120.44 3kwq s VAL 43 Ca 0.00 1.30 -0.05 0.00 0.00 0.00 0.00 61.98 63.23 3kwq s VAL 43 Cb 0.00 -3.95 -0.11 0.00 0.00 0.00 0.00 36.38 32.32 3kwq s VAL 43 CO 0.00 0.50 -0.23 1.17 0.00 0.00 0.00 175.10 176.54 3kwq n LYS 44 N 2.07 0.47 -4.91 2.72 4.81 -1.26 -4.43 118.16 117.63 3kwq n LYS 44 Ca -0.08 0.16 -0.28 0.00 -0.87 0.00 0.00 58.31 57.23 3kwq n LYS 44 Cb 0.51 -1.32 -0.17 0.00 0.02 0.00 0.00 35.03 34.06 3kwq n LYS 44 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 3kwq s ARG 45 N -2.39 2.40 -0.12 1.64 1.81 -1.26 -5.12 118.95 115.90 3kwq s ARG 45 Ca -0.28 -0.65 -0.02 0.00 -1.72 0.00 0.00 55.73 53.05 3kwq s ARG 45 Cb 0.09 -1.87 -0.03 0.00 -0.45 0.00 0.00 34.95 32.70 3kwq s ARG 45 CO 0.41 0.11 -0.03 0.42 -0.68 0.00 0.00 175.30 175.53 3kwq s ILE 46 N 0.49 4.00 0.89 1.52 1.01 -1.26 -5.11 121.20 122.74 3kwq s ILE 46 Ca -0.17 -0.34 -0.12 0.00 0.00 0.00 0.00 60.65 60.02 3kwq s ILE 46 Cb -0.17 -2.71 0.12 0.00 0.01 0.00 0.00 42.46 39.72 3kwq s ILE 46 CO 0.06 0.54 1.10 -0.55 0.00 0.00 0.00 174.94 176.10 3kwq s SER 47 N -0.22 3.64 0.33 3.58 0.15 -1.26 -4.96 113.70 114.95 3kwq s SER 47 Ca 0.04 1.26 0.22 0.00 0.70 0.00 0.00 55.95 58.18 3kwq s SER 47 Cb -0.13 -1.94 0.18 0.00 -1.71 0.00 0.00 66.02 62.42 3kwq s SER 47 CO 0.02 -2.50 1.37 1.23 1.20 0.00 0.00 173.24 174.55 3kwq h GLY 48 N -1.46 0.00 -0.22 9.45 0.00 -2.05 -3.25 103.07 105.54 3kwq h GLY 48 Ca -0.50 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.83 3kwq h GLY 48 CO 0.58 0.00 0.00 1.04 0.00 0.00 0.00 176.54 178.16 3kwq n LEU 49 N -2.96 1.12 -0.12 3.11 4.77 -1.26 -4.00 117.00 117.67 3kwq n LEU 49 Ca 0.02 -0.42 -0.11 0.00 -0.03 0.00 0.00 56.01 55.46 3kwq n LEU 49 Cb 0.57 -0.04 -0.03 0.00 -2.33 0.00 0.00 43.42 41.60 3kwq n LEU 49 CO 0.37 0.21 0.73 0.40 -1.33 0.00 0.00 177.39 177.77 3kwq h ILE 50 N 1.62 1.27 -0.23 -0.08 1.08 -1.95 -2.97 117.51 116.25 3kwq h ILE 50 Ca 0.00 -1.10 0.06 0.00 -0.39 0.00 0.00 64.86 63.43 3kwq h ILE 50 Cb 0.35 1.29 -0.07 0.00 -3.07 0.00 0.00 36.82 35.31 3kwq h ILE 50 CO 0.00 0.36 -0.33 1.88 -0.69 0.00 0.00 178.15 179.37 3kwq h TYR 51 N 0.44 -0.91 -0.01 1.37 -1.99 -1.81 0.38 116.97 114.43 3kwq h TYR 51 Ca 0.09 0.05 -0.09 0.00 2.00 0.00 0.00 58.73 60.78 3kwq h TYR 51 Cb 0.55 0.44 -0.01 0.00 2.00 0.00 0.00 36.73 39.70 3kwq h TYR 51 CO 0.05 -0.40 -0.42 0.93 -0.00 0.00 0.00 178.16 178.33 3kwq h GLU 52 N -0.35 0.02 -0.19 4.88 4.39 -1.83 -1.88 114.58 119.61 3kwq h GLU 52 Ca 0.12 -0.01 -0.04 0.00 0.34 0.00 0.00 59.36 59.77 3kwq h GLU 52 Cb 0.55 -0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.19 3kwq h GLU 52 CO -0.42 0.43 -0.04 1.49 -1.16 0.00 0.00 179.01 179.31 3kwq h GLU 53 N 0.02 0.36 0.52 2.33 4.57 -1.10 -1.86 114.58 119.41 3kwq h GLU 53 Ca -0.00 -0.13 -0.01 0.00 -1.18 0.00 0.00 59.36 58.03 3kwq h GLU 53 Cb 0.74 -0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 29.29 3kwq h GLU 53 CO 0.05 0.61 -0.49 1.15 -1.18 0.00 0.00 179.01 179.15 3kwq h THR 54 N 0.08 0.03 -0.89 0.32 2.02 -0.00 -1.43 112.91 113.04 3kwq h THR 54 Ca 0.05 0.00 0.21 0.00 0.77 0.00 0.00 66.41 67.44 3kwq h THR 54 Cb 0.47 0.03 -0.16 0.00 -1.74 0.00 0.00 68.15 66.75 3kwq h THR 54 CO 0.02 0.00 -0.07 0.03 0.37 0.00 0.00 175.52 175.87 3kwq h ARG 55 N -1.01 0.03 -0.28 6.66 3.08 -1.33 0.43 114.38 121.96 3kwq h ARG 55 Ca -0.06 -0.00 0.05 0.00 0.07 0.00 0.00 59.98 60.03 3kwq h ARG 55 Cb 0.87 -0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.87 3kwq h ARG 55 CO -0.05 0.02 0.01 0.78 -1.07 0.00 0.00 179.97 179.67 3kwq h GLY 56 N 0.04 0.29 0.96 0.04 0.00 -0.57 -1.62 103.07 102.20 3kwq h GLY 56 Ca 0.49 0.02 -0.00 0.00 0.00 0.00 0.00 47.33 47.84 3kwq h GLY 56 CO -0.85 -0.05 0.04 -2.08 0.00 0.00 0.00 176.54 173.60 3kwq h VAL 57 N 0.10 1.05 -0.37 4.60 2.07 0.75 -2.73 116.25 121.72 3kwq h VAL 57 Ca 0.14 -0.14 0.07 0.00 0.82 0.00 0.00 66.70 67.58 3kwq h VAL 57 Cb 0.17 1.04 -0.06 0.00 -1.52 0.00 0.00 31.29 30.92 3kwq h VAL 57 CO -0.21 0.05 0.02 0.25 0.02 0.00 0.00 177.57 177.69 3kwq h LEU 58 N 0.04 -0.12 0.00 2.57 5.85 -0.59 -1.53 115.31 121.53 3kwq h LEU 58 Ca 0.02 0.08 0.03 0.00 0.84 0.00 0.00 57.88 58.86 3kwq h LEU 58 Cb 0.04 0.14 -0.05 0.00 0.37 0.00 0.00 40.66 41.16 3kwq h LEU 58 CO -0.00 -0.02 -0.30 0.50 -0.34 0.00 0.00 178.44 178.27 3kwq h LYS 59 N 0.12 -0.43 -0.37 1.25 3.64 -1.13 0.37 116.57 120.01 3kwq h LYS 59 Ca 0.18 0.03 0.08 0.00 -1.27 0.00 0.00 60.65 59.67 3kwq h LYS 59 Cb 0.25 0.10 -0.08 0.00 -0.41 0.00 0.00 32.23 32.08 3kwq h LYS 59 CO -0.29 -0.29 -0.18 0.28 -2.27 0.00 0.00 179.45 176.70 3kwq h VAL 60 N -0.45 0.46 -0.13 2.00 2.07 -1.26 0.28 116.25 119.22 3kwq h VAL 60 Ca 0.06 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.63 3kwq h VAL 60 Cb 0.54 0.46 -0.05 0.00 -1.52 0.00 0.00 31.29 30.72 3kwq h VAL 60 CO -0.25 0.00 -0.19 0.15 0.02 0.00 0.00 177.57 177.30 3kwq h PHE 61 N -0.11 -0.50 -0.68 1.57 3.57 -0.13 -1.56 116.94 119.11 3kwq h PHE 61 Ca 0.19 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.76 3kwq h PHE 61 Cb 0.40 0.24 -0.05 0.00 2.79 0.00 0.00 35.95 39.32 3kwq h PHE 61 CO -0.41 -0.27 0.39 -0.07 -2.23 0.00 0.00 178.31 175.73 3kwq h LEU 62 N -0.24 0.60 -0.51 0.59 3.38 0.77 -2.54 115.31 117.36 3kwq h LEU 62 Ca 0.10 0.02 0.07 0.00 0.09 0.00 0.00 57.88 58.16 3kwq h LEU 62 Cb 0.39 -0.10 -0.06 0.00 0.09 0.00 0.00 40.66 40.98 3kwq h LEU 62 CO -0.27 0.39 0.18 -0.33 0.09 0.00 0.00 178.44 178.50 3kwq h GLU 63 N 0.73 0.34 -0.25 1.13 5.08 0.39 0.35 114.58 122.35 3kwq h GLU 63 Ca 0.30 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.63 3kwq h GLU 63 Cb 0.15 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 3kwq h GLU 63 CO -0.16 0.23 0.12 -0.91 -1.00 0.00 0.00 179.01 177.28 3kwq h ASN 64 N 0.35 0.33 0.29 1.42 2.35 -0.92 0.12 115.58 119.53 3kwq h ASN 64 Ca 0.24 -0.12 -0.01 0.00 -0.55 0.00 0.00 56.30 55.86 3kwq h ASN 64 Cb 0.27 -0.08 0.00 0.00 0.05 0.00 0.00 38.32 38.55 3kwq h ASN 64 CO -0.25 0.36 -0.14 0.58 -1.65 0.00 0.00 177.43 176.33 3kwq h VAL 65 N 0.28 0.73 -0.52 2.81 2.07 -1.23 -2.36 116.25 118.02 3kwq h VAL 65 Ca 0.09 -0.57 0.04 0.00 0.82 0.00 0.00 66.70 67.08 3kwq h VAL 65 Cb 0.12 1.02 -0.03 0.00 -1.52 0.00 0.00 31.29 30.88 3kwq h VAL 65 CO -0.01 0.11 0.35 0.40 0.02 0.00 0.00 177.57 178.44 3kwq h ILE 66 N -0.71 1.02 0.31 4.57 2.04 -0.95 0.98 117.51 124.77 3kwq h ILE 66 Ca -0.04 -0.19 -0.02 0.00 1.00 0.00 0.00 64.86 65.62 3kwq h ILE 66 Cb 0.48 0.44 0.00 0.00 -0.74 0.00 0.00 36.82 37.00 3kwq h ILE 66 CO 0.07 0.10 -0.15 -0.09 0.00 0.00 0.00 178.15 178.08 3kwq h ARG 67 N 0.54 -0.40 -0.34 2.37 2.43 -0.63 0.15 114.38 118.51 3kwq h ARG 67 Ca 0.22 0.03 -0.13 0.00 -0.81 0.00 0.00 59.98 59.29 3kwq h ARG 67 Cb 0.19 0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.82 3kwq h ARG 67 CO -0.06 -0.22 -0.31 -0.44 -1.51 0.00 0.00 179.97 177.43 3kwq h ASP 68 N -0.47 0.75 0.10 -3.80 5.19 -0.82 -2.12 116.42 115.26 3kwq h ASP 68 Ca -0.04 -0.30 0.02 0.00 -0.62 0.00 0.00 57.03 56.09 3kwq h ASP 68 Cb 0.36 -0.21 -0.04 0.00 0.18 0.00 0.00 39.33 39.62 3kwq h ASP 68 CO 0.07 1.00 -0.34 0.00 -3.12 0.00 0.00 179.24 176.85 3kwq h ALA 69 N 1.04 -0.58 0.00 3.45 0.00 0.13 -1.57 119.26 121.73 3kwq h ALA 69 Ca 0.07 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 3kwq h ALA 69 Cb 0.82 0.57 -0.00 0.00 0.00 0.00 0.00 17.79 19.18 3kwq h ALA 69 CO 0.07 -0.89 -0.07 0.28 0.00 0.00 0.00 179.25 178.64 3kwq h VAL 70 N -0.56 0.57 -0.22 0.00 2.07 -0.59 -2.33 116.25 115.19 3kwq h VAL 70 Ca 0.03 -0.32 -0.02 0.00 0.82 0.00 0.00 66.70 67.22 3kwq h VAL 70 Cb 0.60 1.20 -0.01 0.00 -1.52 0.00 0.00 31.29 31.57 3kwq h VAL 70 CO -0.21 0.07 0.08 0.74 0.02 0.00 0.00 177.57 178.27 3kwq h THR 71 N 0.00 1.18 -0.00 2.57 2.02 -0.59 0.68 112.91 118.78 3kwq h THR 71 Ca -0.00 -0.57 -0.01 0.00 0.77 0.00 0.00 66.41 66.59 3kwq h THR 71 Cb 0.20 1.15 -0.00 0.00 -1.74 0.00 0.00 68.15 67.75 3kwq h THR 71 CO 0.01 0.18 -0.07 1.88 0.37 0.00 0.00 175.52 177.90 3kwq h TYR 72 N 0.19 0.00 0.49 3.16 -1.99 -0.99 -0.32 116.97 117.51 3kwq h TYR 72 Ca 0.07 -0.00 -0.02 0.00 2.00 0.00 0.00 58.73 60.78 3kwq h TYR 72 Cb 0.22 -0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.95 3kwq h TYR 72 CO -0.00 0.07 -0.24 1.15 -0.00 0.00 0.00 178.16 179.14 3kwq h THR 73 N 0.00 0.00 -0.52 -2.88 2.02 -1.06 -3.04 112.91 107.44 3kwq h THR 73 Ca -0.00 -0.39 0.09 0.00 0.77 0.00 0.00 66.41 66.88 3kwq h THR 73 Cb 0.12 0.00 -0.10 0.00 -1.74 0.00 0.00 68.15 66.43 3kwq h THR 73 CO 0.01 0.00 -0.36 -0.33 0.37 0.00 0.00 175.52 175.21 3kwq h GLU 74 N -1.05 -0.21 0.00 6.66 5.08 -0.67 0.80 114.58 125.20 3kwq h GLU 74 Ca -0.07 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.31 3kwq h GLU 74 Cb 0.50 0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.80 3kwq h GLU 74 CO 0.11 -0.14 0.33 1.25 -1.00 0.00 0.00 179.01 179.56 3kwq h HIS 75 N -0.22 0.00 -0.45 4.33 2.76 -1.11 1.48 115.15 121.94 3kwq h HIS 75 Ca 0.20 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.37 3kwq h HIS 75 Cb 0.55 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.51 3kwq h HIS 75 CO -0.62 0.00 0.00 0.00 -1.30 0.00 0.00 177.93 176.01 3kwq n ALA 76 N -1.77 2.36 -3.66 5.26 0.00 0.25 -4.95 120.51 118.00 3kwq n ALA 76 Ca -0.02 -1.09 -0.22 0.00 0.00 0.00 0.00 53.44 52.12 3kwq n ALA 76 Cb 0.36 -0.74 0.05 0.00 0.00 0.00 0.00 19.45 19.12 3kwq n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kwq n LYS 77 N 1.25 -5.70 -4.31 0.00 5.02 0.50 -5.00 118.16 109.93 3kwq n LYS 77 Ca 0.18 0.69 -0.25 0.00 -2.02 0.00 0.00 58.31 56.92 3kwq n LYS 77 Cb 0.54 -5.46 -0.08 0.00 -0.02 0.00 0.00 35.03 30.02 3kwq n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kwq s ARG 78 N -5.95 2.12 -0.14 1.97 0.52 -1.14 -5.04 118.95 111.28 3kwq s ARG 78 Ca 0.15 -1.75 0.15 0.00 -0.52 0.00 0.00 55.73 53.75 3kwq s ARG 78 Cb -0.07 -1.94 0.37 0.00 0.52 0.00 0.00 34.95 33.82 3kwq s ARG 78 CO 0.79 0.10 1.18 1.63 0.02 0.00 0.00 175.30 179.02 3kwq n LYS 79 N -1.00 1.14 -3.53 3.54 5.02 -1.26 -4.46 118.16 117.62 3kwq n LYS 79 Ca -0.04 -2.79 -0.25 0.00 -2.02 0.00 0.00 58.31 53.21 3kwq n LYS 79 Cb 0.63 -1.23 -0.14 0.00 -0.02 0.00 0.00 35.03 34.26 3kwq n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3kwq s THR 80 N -2.38 -0.16 -0.01 -0.18 2.01 -1.26 -5.11 115.64 108.55 3kwq s THR 80 Ca 0.34 -0.50 -0.30 0.00 0.31 0.00 0.00 61.69 61.54 3kwq s THR 80 Cb 0.33 -0.85 -0.08 0.00 0.01 0.00 0.00 72.50 71.91 3kwq s THR 80 CO -0.06 -0.52 1.93 -0.69 -0.69 0.00 0.00 174.62 174.59 3kwq s VAL 81 N 2.18 3.12 0.59 3.82 1.01 -1.26 -4.97 120.40 124.89 3kwq s VAL 81 Ca 0.07 0.15 0.04 0.00 0.00 0.00 0.00 61.98 62.23 3kwq s VAL 81 Cb -0.16 -3.10 0.07 0.00 0.00 0.00 0.00 36.38 33.19 3kwq s VAL 81 CO -0.27 -0.02 0.81 0.42 0.00 0.00 0.00 175.10 176.05 3kwq s THR 82 N 4.77 2.44 0.05 3.92 -4.23 -1.26 -4.98 115.64 116.34 3kwq s THR 82 Ca 0.87 -0.77 -0.24 0.00 -1.18 0.00 0.00 61.69 60.37 3kwq s THR 82 Cb -0.40 -2.67 -0.17 0.00 1.34 0.00 0.00 72.50 70.60 3kwq s THR 82 CO 0.39 0.00 1.57 0.00 -0.54 0.00 0.00 174.62 176.03 3kwq h ALA 83 N -0.00 -0.01 -0.27 3.99 0.00 -1.93 -2.58 119.26 118.46 3kwq h ALA 83 Ca -0.37 -0.09 0.08 0.00 0.00 0.00 0.00 54.91 54.53 3kwq h ALA 83 Cb 1.28 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.07 3kwq h ALA 83 CO 0.45 -0.42 0.21 0.52 0.00 0.00 0.00 179.25 180.01 3kwq h MET 84 N -0.19 0.00 -0.20 0.00 2.86 -1.91 -0.31 114.93 115.19 3kwq h MET 84 Ca -0.00 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.60 3kwq h MET 84 Cb 0.18 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.84 3kwq h MET 84 CO 0.00 0.00 -0.04 -0.44 1.06 0.00 0.00 176.91 177.50 3kwq h ASP 85 N 0.00 0.38 -0.56 1.22 3.32 -1.82 0.06 116.42 119.02 3kwq h ASP 85 Ca 0.13 -0.35 -0.02 0.00 0.02 0.00 0.00 57.03 56.81 3kwq h ASP 85 Cb 0.54 -0.10 -0.03 0.00 0.22 0.00 0.00 39.33 39.96 3kwq h ASP 85 CO -0.00 0.64 0.27 0.58 -1.72 0.00 0.00 179.24 179.01 3kwq h VAL 86 N 0.10 1.20 0.12 -1.35 2.07 -1.05 -1.39 116.25 115.95 3kwq h VAL 86 Ca 0.05 -0.57 0.01 0.00 0.82 0.00 0.00 66.70 67.01 3kwq h VAL 86 Cb 0.47 0.54 -0.01 0.00 -1.52 0.00 0.00 31.29 30.77 3kwq h VAL 86 CO 0.02 0.23 -0.13 0.58 0.02 0.00 0.00 177.57 178.29 3kwq h VAL 87 N 0.76 0.70 -0.19 2.57 2.07 -0.86 0.63 116.25 121.93 3kwq h VAL 87 Ca 0.19 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.73 3kwq h VAL 87 Cb 0.11 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 3kwq h VAL 87 CO -0.02 0.00 0.13 1.88 0.02 0.00 0.00 177.57 179.58 3kwq h TYR 88 N -0.29 0.19 -0.13 1.57 0.99 -0.84 0.60 116.97 119.07 3kwq h TYR 88 Ca 0.01 0.00 -0.15 0.00 2.00 0.00 0.00 58.73 60.59 3kwq h TYR 88 Cb 0.28 -0.07 0.01 0.00 1.00 0.00 0.00 36.73 37.95 3kwq h TYR 88 CO -0.13 0.12 -0.51 0.00 -0.00 0.00 0.00 178.16 177.63 3kwq h ALA 89 N 1.89 0.24 0.00 3.88 0.00 -0.39 -2.05 119.26 122.82 3kwq h ALA 89 Ca 0.08 -0.51 -0.03 0.00 0.00 0.00 0.00 54.91 54.45 3kwq h ALA 89 Cb 0.06 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 3kwq h ALA 89 CO -0.01 0.43 -0.15 -0.07 0.00 0.00 0.00 179.25 179.44 3kwq h LEU 90 N 0.21 0.00 -0.05 0.00 3.38 0.16 -2.63 115.31 116.38 3kwq h LEU 90 Ca -0.03 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.75 3kwq h LEU 90 Cb 1.15 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.91 3kwq h LEU 90 CO 0.11 0.15 -0.73 0.50 0.09 0.00 0.00 178.44 178.56 3kwq h LYS 91 N 0.00 0.58 -0.73 1.13 3.64 -0.68 -1.30 116.57 119.20 3kwq h LYS 91 Ca -0.00 -0.56 0.15 0.00 -1.27 0.00 0.00 60.65 58.97 3kwq h LYS 91 Cb 0.36 0.14 -0.05 0.00 -0.41 0.00 0.00 32.23 32.28 3kwq h LYS 91 CO 0.02 1.18 0.49 0.00 -2.27 0.00 0.00 179.45 178.87 3kwq h ARG 92 N 0.18 0.34 -0.90 1.90 3.08 -1.01 -0.95 114.38 117.01 3kwq h ARG 92 Ca -0.08 -0.02 -0.28 0.00 0.07 0.00 0.00 59.98 59.67 3kwq h ARG 92 Cb 1.40 -0.08 -0.17 0.00 0.08 0.00 0.00 29.97 31.20 3kwq h ARG 92 CO 0.15 0.22 0.35 1.04 -1.07 0.00 0.00 179.97 180.66 3kwq n GLN 93 N -4.46 2.57 -1.24 0.04 6.02 -1.11 -4.89 117.38 114.32 3kwq n GLN 93 Ca 0.14 -2.34 -0.08 0.00 -0.01 0.00 0.00 57.00 54.71 3kwq n GLN 93 Cb 0.55 -1.96 -0.04 0.00 1.02 0.00 0.00 30.24 29.82 3kwq n GLN 93 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3kwq n GLY 94 N -0.39 0.91 2.65 1.08 0.00 -0.36 -4.92 105.19 104.16 3kwq n GLY 94 Ca 0.39 -0.17 -0.28 0.00 0.00 0.00 0.00 46.02 45.95 3kwq n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kwq n ARG 95 N -1.47 2.30 -1.94 1.61 5.12 -0.50 -5.03 116.66 116.76 3kwq n ARG 95 Ca -0.08 -4.60 -0.42 0.00 -1.93 0.00 0.00 57.85 50.82 3kwq n ARG 95 Cb 0.43 -2.28 -0.03 0.00 -1.16 0.00 0.00 32.46 29.42 3kwq n ARG 95 CO 0.00 0.00 0.00 0.99 -1.93 0.00 0.00 177.63 176.69 3kwq s THR 96 N -2.05 2.60 -0.14 0.55 2.01 -1.25 -4.05 115.64 113.31 3kwq s THR 96 Ca 0.33 0.44 -0.04 0.00 0.31 0.00 0.00 61.69 62.74 3kwq s THR 96 Cb 0.06 -3.28 -0.03 0.00 0.01 0.00 0.00 72.50 69.26 3kwq s THR 96 CO -0.08 0.04 -0.02 -0.22 -0.69 0.00 0.00 174.62 173.65 3kwq s LEU 97 N 0.88 3.38 -0.25 4.42 2.96 -1.26 -5.01 118.68 123.80 3kwq s LEU 97 Ca 0.68 -0.05 -0.18 0.00 -0.22 0.00 0.00 54.13 54.36 3kwq s LEU 97 Cb -0.44 -1.81 -0.03 0.00 0.50 0.00 0.00 46.19 44.41 3kwq s LEU 97 CO 0.33 0.21 0.51 -0.31 -1.32 0.00 0.00 176.35 175.77 3kwq s TYR 98 N 0.11 3.29 0.00 5.38 1.51 -1.26 -4.70 117.35 121.69 3kwq s TYR 98 Ca 0.00 0.65 0.00 0.00 -1.01 0.00 0.00 57.07 56.72 3kwq s TYR 98 Cb -0.13 -2.70 0.00 0.00 -0.11 0.00 0.00 41.96 39.02 3kwq s TYR 98 CO 0.02 -0.24 0.00 0.41 -1.11 0.00 0.00 175.55 174.64 3kwq n GLY 99 N 4.29 1.08 2.15 0.71 0.00 -1.26 -4.92 105.19 107.23 3kwq n GLY 99 Ca -0.04 -0.42 -0.29 0.00 0.00 0.00 0.00 46.02 45.26 3kwq n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3kwq n PHE 100 N -2.36 2.93 0.00 1.61 3.01 -1.26 -4.91 117.46 116.48 3kwq n PHE 100 Ca 0.00 -2.62 0.00 0.00 1.01 0.00 0.00 57.45 55.84 3kwq n PHE 100 Cb 0.13 -0.98 0.00 0.00 -0.01 0.00 0.00 39.48 38.62 3kwq n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kwq n GLY 101 N -0.87 0.92 0.00 1.37 0.00 -1.26 -4.65 105.19 100.71 3kwq n GLY 101 Ca 0.54 -0.81 0.00 0.00 0.00 0.00 0.00 46.02 45.75 3kwq n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93