#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kwq h ASN 25 N 0.00 0.59 -0.03 1.67 2.35 -2.03 -1.33 115.58 116.80 3kwq h ASN 25 Ca 0.00 0.01 0.01 0.00 -0.55 0.00 0.00 56.30 55.76 3kwq h ASN 25 Cb 0.00 -0.12 -0.00 0.00 0.05 0.00 0.00 38.32 38.25 3kwq h ASN 25 CO 0.00 0.37 0.02 -0.29 -1.65 0.00 0.00 177.43 175.88 3kwq h ILE 26 N 0.66 0.85 0.00 2.81 6.09 -2.01 1.33 117.51 127.24 3kwq h ILE 26 Ca 0.30 0.00 0.00 0.00 -1.37 0.00 0.00 64.86 63.79 3kwq h ILE 26 Cb 0.34 0.98 0.00 0.00 0.47 0.00 0.00 36.82 38.61 3kwq h ILE 26 CO -0.10 0.00 0.00 0.00 -3.07 0.00 0.00 178.15 174.98 3kwq n GLN 27 N -4.33 0.88 -0.03 2.19 1.13 -0.50 -2.34 117.38 114.38 3kwq n GLN 27 Ca -0.02 0.00 -0.10 0.00 -1.94 0.00 0.00 57.00 54.94 3kwq n GLN 27 Cb 0.11 -1.50 0.05 0.00 0.11 0.00 0.00 30.24 29.01 3kwq n GLN 27 CO 0.00 0.00 0.00 0.78 -1.44 0.00 0.00 177.06 176.40 3kwq h GLY 28 N 4.54 0.71 -7.19 1.08 0.00 0.17 -3.35 103.07 99.02 3kwq h GLY 28 Ca 0.00 -0.77 -0.54 0.00 0.00 0.00 0.00 47.33 46.03 3kwq h GLY 28 CO 0.00 0.69 1.21 -0.42 0.00 0.00 0.00 176.54 178.03 3kwq s ILE 29 N -4.14 3.59 0.44 2.60 -1.09 -0.99 -4.93 121.20 116.68 3kwq s ILE 29 Ca -0.08 0.47 -0.08 0.00 -2.23 0.00 0.00 60.65 58.73 3kwq s ILE 29 Cb 0.11 -4.16 -0.05 0.00 -1.58 0.00 0.00 42.46 36.78 3kwq s ILE 29 CO 0.85 -0.98 0.78 0.42 -1.23 0.00 0.00 174.94 174.77 3kwq s THR 30 N 7.18 4.84 0.18 2.92 -4.23 -1.26 -4.92 115.64 120.36 3kwq s THR 30 Ca 0.61 0.45 -0.20 0.00 -1.18 0.00 0.00 61.69 61.37 3kwq s THR 30 Cb -0.13 -3.79 0.13 0.00 1.34 0.00 0.00 72.50 70.05 3kwq s THR 30 CO 0.25 -0.66 1.60 0.50 -0.54 0.00 0.00 174.62 175.76 3kwq h LYS 31 N 0.82 -0.15 -0.23 3.99 3.64 -1.91 0.50 116.57 123.23 3kwq h LYS 31 Ca -0.47 0.01 0.07 0.00 -1.27 0.00 0.00 60.65 58.99 3kwq h LYS 31 Cb 1.19 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 33.04 3kwq h LYS 31 CO 0.63 -0.10 0.18 -1.35 -2.27 0.00 0.00 179.45 176.54 3kwq h PRO 32 N -0.15 0.00 0.28 1.90 0.11 -1.97 0.38 132.00 132.54 3kwq h PRO 32 Ca 0.23 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.32 3kwq h PRO 32 Cb 0.52 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.63 3kwq h PRO 32 CO -0.62 0.00 -0.13 0.00 -0.21 0.00 0.00 178.00 177.04 3kwq h ALA 33 N 1.86 -0.37 -0.79 -0.75 0.00 -1.32 -1.49 119.26 116.40 3kwq h ALA 33 Ca 0.11 -0.19 0.15 0.00 0.00 0.00 0.00 54.91 54.97 3kwq h ALA 33 Cb 0.46 0.15 -0.10 0.00 0.00 0.00 0.00 17.79 18.30 3kwq h ALA 33 CO -0.00 -0.45 0.33 0.82 0.00 0.00 0.00 179.25 179.95 3kwq h ILE 34 N -0.90 0.66 -0.65 0.00 2.04 -0.46 0.32 117.51 118.52 3kwq h ILE 34 Ca -0.04 -0.16 0.03 0.00 1.00 0.00 0.00 64.86 65.69 3kwq h ILE 34 Cb 0.51 0.14 -0.04 0.00 -0.74 0.00 0.00 36.82 36.69 3kwq h ILE 34 CO 0.06 0.09 0.43 0.03 0.00 0.00 0.00 178.15 178.76 3kwq h ARG 35 N 0.48 0.77 -0.04 2.37 3.08 -0.22 -1.74 114.38 119.08 3kwq h ARG 35 Ca 0.44 -0.05 -0.22 0.00 0.07 0.00 0.00 59.98 60.22 3kwq h ARG 35 Cb 0.67 -0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.55 3kwq h ARG 35 CO -0.41 0.51 -0.88 0.00 -1.07 0.00 0.00 179.97 178.12 3kwq h ARG 36 N 0.80 0.49 0.00 0.04 3.08 0.63 -2.69 114.38 116.73 3kwq h ARG 36 Ca 0.25 -0.48 0.00 0.00 0.07 0.00 0.00 59.98 59.83 3kwq h ARG 36 Cb 0.03 0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.21 3kwq h ARG 36 CO -0.07 1.12 0.00 1.28 -1.07 0.00 0.00 179.97 181.23 3kwq n LEU 37 N -3.80 0.00 -0.35 3.04 4.77 0.06 -2.34 117.00 118.37 3kwq n LEU 37 Ca -0.07 0.96 0.08 0.00 -0.03 0.00 0.00 56.01 56.95 3kwq n LEU 37 Cb 0.80 -0.46 0.18 0.00 -2.33 0.00 0.00 43.42 41.61 3kwq n LEU 37 CO 0.51 -0.46 0.70 0.00 -1.33 0.00 0.00 177.39 176.81 3kwq h ALA 38 N -1.94 0.79 -0.58 -1.18 0.00 -1.45 0.27 119.26 115.18 3kwq h ALA 38 Ca 0.00 0.38 0.08 0.00 0.00 0.00 0.00 54.91 55.37 3kwq h ALA 38 Cb 0.00 0.71 -0.10 0.00 0.00 0.00 0.00 17.79 18.40 3kwq h ALA 38 CO 0.00 -0.43 -0.46 0.00 0.00 0.00 0.00 179.25 178.36 3kwq h ARG 39 N 0.00 -0.23 -0.48 0.00 2.47 -1.39 2.34 114.38 117.09 3kwq h ARG 39 Ca 0.51 0.02 0.14 0.00 -1.26 0.00 0.00 59.98 59.38 3kwq h ARG 39 Cb 0.86 0.05 -0.02 0.00 -1.65 0.00 0.00 29.97 29.21 3kwq h ARG 39 CO -1.00 -0.15 0.61 -0.09 0.56 0.00 0.00 179.97 179.90 3kwq h ARG 40 N -0.24 0.00 -0.01 0.04 2.43 -0.06 3.53 114.38 120.06 3kwq h ARG 40 Ca 0.17 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.34 3kwq h ARG 40 Cb 0.56 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.11 3kwq h ARG 40 CO -0.69 0.00 -0.11 0.41 -1.51 0.00 0.00 179.97 178.07 3kwq n GLY 41 N -1.50 -0.47 1.49 2.80 0.00 0.77 -4.91 105.19 103.37 3kwq n GLY 41 Ca 0.09 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.74 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 1.24 0.83 3.74 -0.02 0.00 1.17 -5.04 105.19 107.12 3kwq n GLY 42 Ca 0.16 -0.67 -0.39 0.00 0.00 0.00 0.00 46.02 45.12 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 -2.63 4.96 -0.23 1.61 1.01 -0.97 -4.98 120.40 119.17 3kwq s VAL 43 Ca 0.00 1.33 -0.13 0.00 0.00 0.00 0.00 61.98 63.18 3kwq s VAL 43 Cb 0.00 -3.98 -0.18 0.00 0.00 0.00 0.00 36.38 32.23 3kwq s VAL 43 CO 0.00 0.35 -0.03 1.17 0.00 0.00 0.00 175.10 176.59 3kwq n LYS 44 N 3.18 0.62 -4.38 2.72 4.81 -1.26 -4.53 118.16 119.32 3kwq n LYS 44 Ca -0.04 0.35 -0.21 0.00 -0.87 0.00 0.00 58.31 57.53 3kwq n LYS 44 Cb 0.51 -1.62 -0.16 0.00 0.02 0.00 0.00 35.03 33.78 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 -2.47 1.13 -0.17 1.64 1.81 -1.26 -5.13 118.95 114.50 3kwq s ARG 45 Ca -0.32 -0.27 -0.01 0.00 -1.72 0.00 0.00 55.73 53.41 3kwq s ARG 45 Cb 0.10 -1.02 -0.00 0.00 -0.45 0.00 0.00 34.95 33.57 3kwq s ARG 45 CO 0.59 0.03 -0.13 0.42 -0.68 0.00 0.00 175.30 175.52 3kwq s ILE 46 N 0.56 2.79 1.27 1.52 1.01 -1.26 -5.11 121.20 121.98 3kwq s ILE 46 Ca -0.09 -0.72 -0.17 0.00 0.00 0.00 0.00 60.65 59.67 3kwq s ILE 46 Cb -0.13 -2.20 0.30 0.00 0.01 0.00 0.00 42.46 40.44 3kwq s ILE 46 CO 0.01 0.50 0.82 -0.24 0.00 0.00 0.00 174.94 176.03 3kwq n SER 47 N 4.23 -2.74 0.06 3.58 2.88 -1.26 -4.96 113.62 115.42 3kwq n SER 47 Ca -0.19 -0.42 -0.21 0.00 -1.33 0.00 0.00 58.87 56.72 3kwq n SER 47 Cb 0.51 -1.11 -0.15 0.00 -0.75 0.00 0.00 64.21 62.72 3kwq n SER 47 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 3kwq h GLY 48 N -2.97 0.39 2.00 0.46 0.00 -2.05 -3.34 103.07 97.55 3kwq h GLY 48 Ca -0.54 -0.99 -0.02 0.00 0.00 0.00 0.00 47.33 45.78 3kwq h GLY 48 CO 0.39 0.87 -0.09 1.41 0.00 0.00 0.00 176.54 179.12 3kwq h LEU 49 N 0.09 0.00 -0.99 3.11 3.38 -2.03 -3.13 115.31 115.74 3kwq h LEU 49 Ca -0.34 0.00 0.31 0.00 0.09 0.00 0.00 57.88 57.94 3kwq h LEU 49 Cb 2.07 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 42.68 3kwq h LEU 49 CO 0.16 0.09 0.54 0.40 0.09 0.00 0.00 178.44 179.73 3kwq h ILE 50 N 0.00 0.32 -0.60 1.22 1.08 -1.95 -1.19 117.51 116.39 3kwq h ILE 50 Ca -0.00 -0.12 0.07 0.00 -0.39 0.00 0.00 64.86 64.43 3kwq h ILE 50 Cb 0.37 -0.05 -0.06 0.00 -3.07 0.00 0.00 36.82 34.01 3kwq h ILE 50 CO 0.01 0.06 0.27 1.88 -0.69 0.00 0.00 178.15 179.69 3kwq h TYR 51 N 0.34 0.49 0.02 1.37 0.05 -1.80 0.29 116.97 117.72 3kwq h TYR 51 Ca 0.71 0.03 -0.21 0.00 0.05 0.00 0.00 58.73 59.31 3kwq h TYR 51 Cb 1.59 -0.13 -0.01 0.00 1.01 0.00 0.00 36.73 39.20 3kwq h TYR 51 CO -0.03 0.18 -0.94 0.93 -1.05 0.00 0.00 178.16 177.26 3kwq h GLU 52 N 0.50 0.20 -0.45 4.88 4.39 -1.47 -2.46 114.58 120.17 3kwq h GLU 52 Ca 0.29 -0.24 -0.10 0.00 0.34 0.00 0.00 59.36 59.65 3kwq h GLU 52 Cb 0.28 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.99 3kwq h GLU 52 CO -0.24 1.00 -0.11 1.49 -1.16 0.00 0.00 179.01 179.99 3kwq h GLU 53 N 0.10 0.82 -0.08 2.33 4.57 -1.04 -1.77 114.58 119.50 3kwq h GLU 53 Ca -0.05 -0.28 -0.12 0.00 -1.18 0.00 0.00 59.36 57.73 3kwq h GLU 53 Cb 1.59 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 30.11 3kwq h GLU 53 CO 0.14 0.89 -0.48 1.15 -1.18 0.00 0.00 179.01 179.54 3kwq h THR 54 N 0.74 1.34 0.23 0.32 2.02 -0.39 -2.43 112.91 114.73 3kwq h THR 54 Ca 0.12 -1.68 -0.01 0.00 0.77 0.00 0.00 66.41 65.62 3kwq h THR 54 Cb 0.61 1.81 0.00 0.00 -1.74 0.00 0.00 68.15 68.83 3kwq h THR 54 CO 0.04 0.50 -0.11 0.03 0.37 0.00 0.00 175.52 176.35 3kwq h ARG 55 N 0.16 -0.29 -0.99 6.66 3.08 -0.93 -1.53 114.38 120.54 3kwq h ARG 55 Ca 0.01 0.02 0.10 0.00 0.07 0.00 0.00 59.98 60.18 3kwq h ARG 55 Cb 0.90 0.07 -0.08 0.00 0.08 0.00 0.00 29.97 30.94 3kwq h ARG 55 CO 0.07 0.01 0.63 0.78 -1.07 0.00 0.00 179.97 180.40 3kwq h GLY 56 N -0.61 1.56 1.13 0.04 0.00 -1.28 -0.94 103.07 102.96 3kwq h GLY 56 Ca -0.03 -0.43 -0.12 0.00 0.00 0.00 0.00 47.33 46.75 3kwq h GLY 56 CO 0.05 0.21 -0.13 -2.08 0.00 0.00 0.00 176.54 174.59 3kwq h VAL 57 N 1.02 1.27 -0.49 4.60 2.07 -1.37 -1.66 116.25 121.69 3kwq h VAL 57 Ca 0.47 -1.29 -0.05 0.00 0.82 0.00 0.00 66.70 66.65 3kwq h VAL 57 Cb 0.41 0.99 -0.02 0.00 -1.52 0.00 0.00 31.29 31.15 3kwq h VAL 57 CO -0.23 0.45 0.10 0.25 0.02 0.00 0.00 177.57 178.16 3kwq h LEU 58 N 0.90 0.70 0.33 2.57 5.85 -0.15 -0.28 115.31 125.21 3kwq h LEU 58 Ca 0.13 -0.12 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 3kwq h LEU 58 Cb 0.70 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 41.55 3kwq h LEU 58 CO 0.05 0.70 -0.16 0.50 -0.34 0.00 0.00 178.44 179.20 3kwq h LYS 59 N 0.72 -0.42 -0.80 1.25 3.64 -0.97 -0.21 116.57 119.77 3kwq h LYS 59 Ca 0.16 0.03 0.13 0.00 -1.27 0.00 0.00 60.65 59.70 3kwq h LYS 59 Cb 0.30 0.10 -0.09 0.00 -0.41 0.00 0.00 32.23 32.13 3kwq h LYS 59 CO 0.00 -0.10 0.40 0.28 -2.27 0.00 0.00 179.45 177.75 3kwq h VAL 60 N -0.80 0.76 0.51 2.00 2.07 -1.17 0.36 116.25 119.97 3kwq h VAL 60 Ca -0.04 -0.21 -0.02 0.00 0.82 0.00 0.00 66.70 67.25 3kwq h VAL 60 Cb 0.52 0.11 -0.01 0.00 -1.52 0.00 0.00 31.29 30.38 3kwq h VAL 60 CO 0.07 0.11 -0.40 0.15 0.02 0.00 0.00 177.57 177.52 3kwq h PHE 61 N 0.60 -1.09 -0.15 1.57 3.57 -0.88 -2.20 116.94 118.36 3kwq h PHE 61 Ca 0.42 -0.00 0.05 0.00 3.53 0.00 0.00 57.97 61.97 3kwq h PHE 61 Cb 0.56 0.41 -0.07 0.00 2.79 0.00 0.00 35.95 39.64 3kwq h PHE 61 CO -0.11 -0.56 -0.34 -0.07 -2.23 0.00 0.00 178.31 175.00 3kwq h LEU 62 N -0.88 -1.06 -0.62 0.59 3.38 0.12 -2.18 115.31 114.66 3kwq h LEU 62 Ca -0.07 0.15 0.12 0.00 0.09 0.00 0.00 57.88 58.18 3kwq h LEU 62 Cb 0.73 0.45 -0.12 0.00 0.09 0.00 0.00 40.66 41.81 3kwq h LEU 62 CO 0.01 -0.37 -0.19 -0.33 0.09 0.00 0.00 178.44 177.65 3kwq h GLU 63 N -0.41 -0.03 -0.44 1.13 5.08 -0.24 0.35 114.58 120.03 3kwq h GLU 63 Ca 0.10 0.00 0.04 0.00 -1.00 0.00 0.00 59.36 58.50 3kwq h GLU 63 Cb 0.56 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.78 3kwq h GLU 63 CO -0.37 -0.02 0.21 -0.91 -1.00 0.00 0.00 179.01 176.91 3kwq h ASN 64 N -0.03 0.29 -0.02 1.42 2.35 -1.02 0.12 115.58 118.69 3kwq h ASN 64 Ca 0.29 0.03 -0.01 0.00 -0.55 0.00 0.00 56.30 56.06 3kwq h ASN 64 Cb 0.48 -0.03 -0.00 0.00 0.05 0.00 0.00 38.32 38.82 3kwq h ASN 64 CO -0.65 0.21 -0.01 0.58 -1.65 0.00 0.00 177.43 175.90 3kwq h VAL 65 N 0.42 1.35 -0.08 2.81 2.07 -0.47 -3.09 116.25 119.26 3kwq h VAL 65 Ca 0.19 -1.06 -0.07 0.00 0.82 0.00 0.00 66.70 66.59 3kwq h VAL 65 Cb 0.11 2.02 -0.01 0.00 -1.52 0.00 0.00 31.29 31.89 3kwq h VAL 65 CO -0.14 0.28 -0.26 0.40 0.02 0.00 0.00 177.57 177.87 3kwq h ILE 66 N -0.38 1.22 -0.05 4.57 2.04 -0.34 -0.86 117.51 123.71 3kwq h ILE 66 Ca 0.00 -1.02 -0.00 0.00 1.00 0.00 0.00 64.86 64.84 3kwq h ILE 66 Cb 0.46 1.45 -0.00 0.00 -0.74 0.00 0.00 36.82 37.99 3kwq h ILE 66 CO 0.00 0.30 0.03 -0.09 0.00 0.00 0.00 178.15 178.39 3kwq h ARG 67 N 0.12 0.07 -0.47 2.37 2.43 -0.97 0.25 114.38 118.17 3kwq h ARG 67 Ca 0.02 -0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 59.05 3kwq h ARG 67 Cb 0.52 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.05 3kwq h ARG 67 CO 0.04 0.11 -0.21 -0.44 -1.51 0.00 0.00 179.97 177.96 3kwq h ASP 68 N 0.01 1.00 0.48 -3.80 5.19 -1.42 -1.94 116.42 115.93 3kwq h ASP 68 Ca 0.02 -0.40 -0.01 0.00 -0.62 0.00 0.00 57.03 56.02 3kwq h ASP 68 Cb 0.06 -0.28 -0.02 0.00 0.18 0.00 0.00 39.33 39.27 3kwq h ASP 68 CO -0.00 1.17 -0.48 0.00 -3.12 0.00 0.00 179.24 176.81 3kwq h ALA 69 N 0.86 -1.07 -0.24 3.45 0.00 -0.87 -1.19 119.26 120.19 3kwq h ALA 69 Ca 0.11 -0.18 0.07 0.00 0.00 0.00 0.00 54.91 54.91 3kwq h ALA 69 Cb 0.78 0.69 -0.01 0.00 0.00 0.00 0.00 17.79 19.26 3kwq h ALA 69 CO 0.07 -1.14 0.23 0.28 0.00 0.00 0.00 179.25 178.68 3kwq h VAL 70 N -0.97 0.55 -0.21 0.00 2.07 -0.48 -0.99 116.25 116.22 3kwq h VAL 70 Ca -0.05 0.00 -0.18 0.00 0.82 0.00 0.00 66.70 67.29 3kwq h VAL 70 Cb 0.84 0.82 -0.00 0.00 -1.52 0.00 0.00 31.29 31.44 3kwq h VAL 70 CO -0.06 0.00 -0.59 0.74 0.02 0.00 0.00 177.57 177.68 3kwq h THR 71 N 0.00 1.30 -0.60 2.57 2.02 -0.43 -0.96 112.91 116.82 3kwq h THR 71 Ca 0.11 -1.82 -0.08 0.00 0.77 0.00 0.00 66.41 65.40 3kwq h THR 71 Cb 0.57 1.76 -0.02 0.00 -1.74 0.00 0.00 68.15 68.72 3kwq h THR 71 CO -0.00 0.57 0.06 1.88 0.37 0.00 0.00 175.52 178.41 3kwq h TYR 72 N 0.52 1.08 0.00 3.16 -1.99 -0.36 -2.12 116.97 117.26 3kwq h TYR 72 Ca 0.00 -0.16 0.00 0.00 2.00 0.00 0.00 58.73 60.57 3kwq h TYR 72 Cb 1.17 -0.29 0.00 0.00 2.00 0.00 0.00 36.73 39.60 3kwq h TYR 72 CO 0.06 0.94 0.00 2.41 -0.00 0.00 0.00 178.16 181.57 3kwq n THR 73 N -4.27 0.00 0.09 -2.88 -1.04 -0.79 -1.08 114.28 104.31 3kwq n THR 73 Ca 0.03 1.48 0.03 0.00 -2.04 0.00 0.00 64.05 63.55 3kwq n THR 73 Cb 0.30 -2.29 0.17 0.00 -1.82 0.00 0.00 70.33 66.69 3kwq n THR 73 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 3kwq n GLU 74 N -2.29 0.04 0.07 -2.82 1.02 -0.39 0.01 120.64 116.28 3kwq n GLU 74 Ca 0.00 0.42 -0.23 0.00 -0.02 0.00 0.00 57.16 57.33 3kwq n GLU 74 Cb 0.00 -1.93 -0.15 0.00 -0.02 0.00 0.00 31.44 29.34 3kwq n GLU 74 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 3kwq h HIS 75 N 0.00 0.69 0.00 -0.32 2.76 -0.39 -3.28 115.15 114.61 3kwq h HIS 75 Ca 0.00 -0.50 0.00 0.00 -2.20 0.00 0.00 60.37 57.67 3kwq h HIS 75 Cb 0.59 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 29.52 3kwq h HIS 75 CO 0.00 1.65 0.00 0.00 -1.30 0.00 0.00 177.93 178.28 3kwq n ALA 76 N -2.87 1.94 -0.86 5.26 0.00 0.10 -4.91 120.51 119.17 3kwq n ALA 76 Ca -0.24 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.13 3kwq n ALA 76 Cb 1.04 -1.34 0.00 0.00 0.00 0.00 0.00 19.45 19.15 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 -1.54 0.00 -2.28 0.00 5.02 -0.77 -5.07 118.16 113.52 3kwq n LYS 77 Ca 0.05 0.33 -0.16 0.00 -2.02 0.00 0.00 58.31 56.50 3kwq n LYS 77 Cb 0.24 -3.22 0.07 0.00 -0.02 0.00 0.00 35.03 32.10 3kwq n LYS 77 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3kwq n ARG 78 N -2.86 0.38 -0.01 1.97 1.74 -1.23 -5.01 116.66 111.63 3kwq n ARG 78 Ca 0.00 -2.19 0.00 0.00 -0.77 0.00 0.00 57.85 54.89 3kwq n ARG 78 Cb 0.00 -0.35 0.01 0.00 -1.02 0.00 0.00 32.46 31.10 3kwq n ARG 78 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 3kwq n LYS 79 N -2.18 1.83 -3.92 5.56 5.02 -1.26 -4.57 118.16 118.64 3kwq n LYS 79 Ca 0.12 -1.19 -0.30 0.00 -2.02 0.00 0.00 58.31 54.92 3kwq n LYS 79 Cb 0.45 -0.84 -0.15 0.00 -0.02 0.00 0.00 35.03 34.47 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 -0.71 1.58 0.18 -0.18 2.01 -1.26 -5.10 115.64 112.15 3kwq s THR 80 Ca 0.01 -1.46 -0.33 0.00 0.31 0.00 0.00 61.69 60.22 3kwq s THR 80 Cb 0.01 -1.95 -0.13 0.00 0.01 0.00 0.00 72.50 70.44 3kwq s THR 80 CO 0.00 -0.28 1.64 0.52 -0.69 0.00 0.00 174.62 175.82 3kwq n VAL 81 N 4.62 0.02 -3.89 3.82 0.31 -1.26 -4.97 118.33 116.97 3kwq n VAL 81 Ca -0.08 -0.00 -0.22 0.00 -0.01 0.00 0.00 64.34 64.03 3kwq n VAL 81 Cb 0.43 -1.73 -0.04 0.00 -0.91 0.00 0.00 33.84 31.59 3kwq n VAL 81 CO 0.00 0.00 0.00 0.42 -1.32 0.00 0.00 176.83 175.93 3kwq s THR 82 N 1.09 3.35 0.13 2.52 -4.23 -1.26 -5.01 115.64 112.24 3kwq s THR 82 Ca 0.78 -1.46 -0.22 0.00 -1.18 0.00 0.00 61.69 59.60 3kwq s THR 82 Cb -0.61 -3.12 -0.01 0.00 1.34 0.00 0.00 72.50 70.10 3kwq s THR 82 CO 0.36 -0.17 1.66 0.00 -0.54 0.00 0.00 174.62 175.93 3kwq h ALA 83 N 1.33 -0.10 -0.88 3.99 0.00 -1.93 -2.36 119.26 119.31 3kwq h ALA 83 Ca -0.44 0.05 0.10 0.00 0.00 0.00 0.00 54.91 54.62 3kwq h ALA 83 Cb 1.25 0.36 -0.06 0.00 0.00 0.00 0.00 17.79 19.33 3kwq h ALA 83 CO 0.60 -0.63 0.57 0.52 0.00 0.00 0.00 179.25 180.31 3kwq h MET 84 N -0.22 0.81 -0.79 0.00 2.86 -1.91 -0.06 114.93 115.63 3kwq h MET 84 Ca 0.10 -0.05 -0.02 0.00 -2.06 0.00 0.00 59.70 57.67 3kwq h MET 84 Cb 0.36 -0.18 -0.04 0.00 0.06 0.00 0.00 31.60 31.80 3kwq h MET 84 CO -0.27 0.54 0.39 -0.44 1.06 0.00 0.00 176.91 178.19 3kwq h ASP 85 N 0.84 1.01 -0.08 1.22 3.32 -1.79 0.30 116.42 121.24 3kwq h ASP 85 Ca 0.41 -0.11 -0.02 0.00 0.02 0.00 0.00 57.03 57.34 3kwq h ASP 85 Cb 0.46 -0.26 -0.00 0.00 0.22 0.00 0.00 39.33 39.75 3kwq h ASP 85 CO -0.18 0.84 -0.02 0.58 -1.72 0.00 0.00 179.24 178.74 3kwq h VAL 86 N 1.12 1.29 -0.02 -1.35 2.07 -0.78 -1.25 116.25 117.33 3kwq h VAL 86 Ca 0.27 -0.94 0.03 0.00 0.82 0.00 0.00 66.70 66.89 3kwq h VAL 86 Cb 0.09 1.76 -0.04 0.00 -1.52 0.00 0.00 31.29 31.57 3kwq h VAL 86 CO -0.04 0.26 -0.21 0.58 0.02 0.00 0.00 177.57 178.18 3kwq h VAL 87 N -0.18 0.50 -0.88 2.57 2.07 -0.62 0.29 116.25 120.00 3kwq h VAL 87 Ca 0.02 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.65 3kwq h VAL 87 Cb 0.42 0.50 -0.07 0.00 -1.52 0.00 0.00 31.29 30.63 3kwq h VAL 87 CO 0.01 0.00 0.57 1.88 0.02 0.00 0.00 177.57 180.05 3kwq h TYR 88 N -0.32 0.90 0.22 1.57 0.99 -0.38 0.81 116.97 120.75 3kwq h TYR 88 Ca 0.06 0.02 -0.01 0.00 2.00 0.00 0.00 58.73 60.81 3kwq h TYR 88 Cb 0.41 -0.29 0.00 0.00 1.00 0.00 0.00 36.73 37.86 3kwq h TYR 88 CO -0.26 0.39 -0.11 0.00 -0.00 0.00 0.00 178.16 178.18 3kwq h ALA 89 N 1.57 -0.30 0.00 3.88 0.00 0.03 -2.23 119.26 122.21 3kwq h ALA 89 Ca 0.42 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.14 3kwq h ALA 89 Cb 0.51 0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.42 3kwq h ALA 89 CO -0.18 -0.48 0.15 -0.07 0.00 0.00 0.00 179.25 178.67 3kwq h LEU 90 N -0.67 0.00 0.05 0.00 3.38 0.20 -2.04 115.31 116.23 3kwq h LEU 90 Ca -0.03 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.79 3kwq h LEU 90 Cb 0.47 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 3kwq h LEU 90 CO 0.05 0.00 -0.76 0.50 0.09 0.00 0.00 178.44 178.32 3kwq h LYS 91 N 0.00 0.10 -2.42 1.13 3.64 -0.40 -1.64 116.57 116.98 3kwq h LYS 91 Ca 0.00 -0.18 -0.05 0.00 -1.27 0.00 0.00 60.65 59.15 3kwq h LYS 91 Cb 0.31 0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.17 3kwq h LYS 91 CO 0.00 1.08 0.10 2.89 -2.27 0.00 0.00 179.45 181.25 3kwq n ARG 92 N -4.33 0.68 0.00 1.90 1.85 -0.77 -1.79 116.66 114.20 3kwq n ARG 92 Ca -0.19 -0.28 0.00 0.00 -1.00 0.00 0.00 57.85 56.38 3kwq n ARG 92 Cb 0.68 -1.58 0.00 0.00 -1.05 0.00 0.00 32.46 30.51 3kwq n ARG 92 CO 0.00 0.00 0.00 1.04 -0.01 0.00 0.00 177.63 178.66 3kwq n GLN 93 N 2.50 0.15 -0.41 2.89 6.02 -1.26 -4.99 117.38 122.27 3kwq n GLN 93 Ca 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.11 3kwq n GLN 93 Cb 0.32 -0.03 0.00 0.00 1.02 0.00 0.00 30.24 31.55 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 -0.26 1.13 0.32 1.08 0.00 -0.74 -4.97 105.19 101.75 3kwq n GLY 94 Ca 0.00 -0.12 0.07 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.25 0.90 -0.91 1.61 5.12 -0.82 -5.08 116.66 117.23 3kwq n ARG 95 Ca 0.00 -2.20 -0.31 0.00 -1.93 0.00 0.00 57.85 53.40 3kwq n ARG 95 Cb 0.08 -1.16 -0.02 0.00 -1.16 0.00 0.00 32.46 30.20 3kwq n ARG 95 CO 0.00 0.00 0.00 2.41 -1.93 0.00 0.00 177.63 178.11 3kwq n THR 96 N -0.91 1.31 -4.67 0.55 -1.04 -0.68 -4.64 114.28 104.20 3kwq n THR 96 Ca 0.11 -0.33 -0.25 0.00 -2.04 0.00 0.00 64.05 61.55 3kwq n THR 96 Cb 0.69 0.00 -0.16 0.00 -1.82 0.00 0.00 70.33 69.04 3kwq n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 3kwq s LEU 97 N 1.96 1.78 -0.16 -4.42 2.96 -1.26 -4.98 118.68 114.55 3kwq s LEU 97 Ca 0.42 -0.31 -0.05 0.00 -0.22 0.00 0.00 54.13 53.96 3kwq s LEU 97 Cb -0.61 -0.86 -0.03 0.00 0.50 0.00 0.00 46.19 45.19 3kwq s LEU 97 CO 0.37 0.09 0.01 -0.31 -1.32 0.00 0.00 176.35 175.19 3kwq s TYR 98 N 0.35 3.15 0.00 5.38 1.51 -1.26 -4.69 117.35 121.79 3kwq s TYR 98 Ca -0.09 -0.08 0.00 0.00 -1.01 0.00 0.00 57.07 55.89 3kwq s TYR 98 Cb -0.13 -2.00 0.00 0.00 -0.11 0.00 0.00 41.96 39.71 3kwq s TYR 98 CO 0.03 0.10 0.00 0.41 -1.11 0.00 0.00 175.55 174.98 3kwq n GLY 99 N 3.42 1.64 2.74 0.71 0.00 -1.26 -5.03 105.19 107.41 3kwq n GLY 99 Ca -0.17 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 0.00 0.81 -0.05 1.61 3.01 -1.26 -5.10 117.46 116.48 3kwq n PHE 100 Ca 0.00 -2.00 0.00 0.00 1.01 0.00 0.00 57.45 56.46 3kwq n PHE 100 Cb 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 39.48 39.45 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 -0.65 -2.94 3.39 1.37 0.00 -1.26 -4.50 105.19 100.60 3kwq n GLY 101 Ca 0.04 -1.21 0.00 0.00 0.00 0.00 0.00 46.02 44.84 3kwq n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93