#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kwq s LYS 15 N 0.00 1.36 0.10 0.00 2.47 -1.26 -5.06 119.74 117.36 3kwq s LYS 15 Ca 0.00 -1.44 0.00 0.00 -1.56 0.00 0.00 55.97 52.97 3kwq s LYS 15 Cb 0.00 -2.74 0.00 0.00 -1.46 0.00 0.00 37.83 33.63 3kwq s LYS 15 CO 0.00 -0.85 0.00 0.25 0.16 0.00 0.00 175.35 174.91 3kwq n THR 16 N 4.51 0.00 -0.09 3.43 -2.24 -1.26 -4.72 114.28 113.91 3kwq n THR 16 Ca -0.02 0.00 -0.23 0.00 -2.27 0.00 0.00 64.05 61.52 3kwq n THR 16 Cb 0.42 0.00 -0.12 0.00 -2.10 0.00 0.00 70.33 68.54 3kwq n THR 16 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3kwq n ARG 17 N 0.58 0.63 0.10 -0.78 1.74 -1.26 -3.53 116.66 114.15 3kwq n ARG 17 Ca 0.00 0.35 -0.13 0.00 -0.77 0.00 0.00 57.85 57.30 3kwq n ARG 17 Cb 0.00 -1.63 -0.08 0.00 -1.02 0.00 0.00 32.46 29.72 3kwq n ARG 17 CO 0.00 0.00 0.00 0.77 -1.52 0.00 0.00 177.63 176.88 3kwq h SER 18 N -0.59 -0.22 0.07 0.55 0.02 -1.89 -2.05 113.55 109.44 3kwq h SER 18 Ca -0.50 -0.22 -0.02 0.00 -0.84 0.00 0.00 61.79 60.21 3kwq h SER 18 Cb 1.66 0.06 -0.01 0.00 0.14 0.00 0.00 62.40 64.25 3kwq h SER 18 CO -0.18 0.11 -0.09 0.77 -1.14 0.00 0.00 176.83 176.30 3kwq h SER 19 N -0.56 0.06 -0.34 3.07 4.64 -1.80 0.99 113.55 119.60 3kwq h SER 19 Ca -0.03 -0.01 -0.07 0.00 -0.47 0.00 0.00 61.79 61.22 3kwq h SER 19 Cb 0.42 -0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 62.49 3kwq h SER 19 CO 0.04 0.16 -0.06 0.03 -0.87 0.00 0.00 176.83 176.13 3kwq h ARG 20 N 0.06 0.64 -0.00 4.77 3.08 -1.56 -2.57 114.38 118.79 3kwq h ARG 20 Ca 0.01 -0.23 0.00 0.00 0.07 0.00 0.00 59.98 59.83 3kwq h ARG 20 Cb 0.20 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.21 3kwq h ARG 20 CO 0.01 0.80 -0.07 0.00 -1.07 0.00 0.00 179.97 179.64 3kwq n ALA 21 N -2.41 2.64 -2.70 0.04 0.00 -0.79 -4.93 120.51 112.36 3kwq n ALA 21 Ca -0.02 -0.20 -0.07 0.00 0.00 0.00 0.00 53.44 53.15 3kwq n ALA 21 Cb 0.32 -1.41 0.03 0.00 0.00 0.00 0.00 19.45 18.39 3kwq n ALA 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kwq n GLY 22 N 1.31 0.29 3.47 0.00 0.00 0.16 -5.06 105.19 105.36 3kwq n GLY 22 Ca 0.13 -0.31 -0.23 0.00 0.00 0.00 0.00 46.02 45.61 3kwq n GLY 22 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kwq s LEU 23 N -3.38 2.59 -0.02 0.99 1.43 -0.16 -5.00 118.68 115.14 3kwq s LEU 23 Ca 0.10 -1.17 0.21 0.00 -1.03 0.00 0.00 54.13 52.25 3kwq s LEU 23 Cb -0.05 -0.83 -0.29 0.00 0.03 0.00 0.00 46.19 45.05 3kwq s LEU 23 CO 0.26 -0.24 0.59 0.00 0.23 0.00 0.00 176.35 177.19 3kwq n GLN 24 N -0.66 0.51 -3.33 1.70 1.13 -1.26 -4.37 117.38 111.11 3kwq n GLN 24 Ca -0.05 -0.13 -0.38 0.00 -1.94 0.00 0.00 57.00 54.49 3kwq n GLN 24 Cb 0.63 -1.49 -0.06 0.00 0.11 0.00 0.00 30.24 29.43 3kwq n GLN 24 CO 0.00 0.00 0.00 -0.06 -1.44 0.00 0.00 177.06 175.56 3kwq s PHE 25 N -3.29 3.65 -0.73 1.08 0.40 -1.26 -5.00 117.98 112.83 3kwq s PHE 25 Ca -0.03 1.05 -0.25 0.00 -0.60 0.00 0.00 56.93 57.10 3kwq s PHE 25 Cb 0.14 -2.49 -0.14 0.00 0.51 0.00 0.00 43.02 41.03 3kwq s PHE 25 CO 0.86 0.39 2.41 -0.35 0.70 0.00 0.00 175.22 179.23 3kwq n PRO 26 N 2.71 0.62 0.09 0.24 -0.04 -1.26 -4.77 135.00 132.59 3kwq n PRO 26 Ca -0.09 -0.44 0.04 0.00 -0.04 0.00 0.00 63.50 62.96 3kwq n PRO 26 Cb 0.51 -3.21 0.43 0.00 -0.04 0.00 0.00 33.50 31.19 3kwq n PRO 26 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 3kwq h VAL 27 N 7.65 1.13 -0.21 0.52 2.07 -1.91 0.16 116.25 125.66 3kwq h VAL 27 Ca -0.08 -0.46 -0.20 0.00 0.82 0.00 0.00 66.70 66.78 3kwq h VAL 27 Cb 1.12 0.92 0.00 0.00 -1.52 0.00 0.00 31.29 31.81 3kwq h VAL 27 CO 1.14 0.16 -0.67 1.23 0.02 0.00 0.00 177.57 179.45 3kwq h GLY 28 N 0.56 0.89 1.26 2.17 0.00 -1.94 -2.14 103.07 103.88 3kwq h GLY 28 Ca 0.08 -1.15 -0.14 0.00 0.00 0.00 0.00 47.33 46.12 3kwq h GLY 28 CO -0.00 1.03 -0.31 -0.09 0.00 0.00 0.00 176.54 177.17 3kwq h ARG 29 N 0.59 0.83 -0.52 4.80 2.43 -1.79 -1.18 114.38 119.53 3kwq h ARG 29 Ca -0.02 -0.39 -0.06 0.00 -0.81 0.00 0.00 59.98 58.71 3kwq h ARG 29 Cb 1.28 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.80 3kwq h ARG 29 CO 0.14 1.02 0.09 0.28 -1.51 0.00 0.00 179.97 179.99 3kwq h VAL 30 N 0.70 1.25 -0.31 0.20 2.07 -1.00 -0.73 116.25 118.42 3kwq h VAL 30 Ca 0.08 -0.92 -0.06 0.00 0.82 0.00 0.00 66.70 66.61 3kwq h VAL 30 Cb 0.86 0.85 -0.02 0.00 -1.52 0.00 0.00 31.29 31.46 3kwq h VAL 30 CO 0.08 0.33 -0.07 -0.74 0.02 0.00 0.00 177.57 177.19 3kwq h HIS 31 N 0.73 0.54 0.00 1.57 -0.00 -1.17 -0.78 115.15 116.04 3kwq h HIS 31 Ca 0.16 -0.07 -0.08 0.00 -0.00 0.00 0.00 60.37 60.38 3kwq h HIS 31 Cb 0.39 -0.15 -0.01 0.00 -0.00 0.00 0.00 27.41 27.64 3kwq h HIS 31 CO 0.03 0.57 -0.36 -0.09 -0.00 0.00 0.00 177.93 178.08 3kwq h ARG 32 N 0.48 0.00 0.07 5.26 1.12 -0.85 -2.63 114.38 117.83 3kwq h ARG 32 Ca 0.10 0.00 -0.24 0.00 -1.11 0.00 0.00 59.98 58.73 3kwq h ARG 32 Cb 0.42 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 30.37 3kwq h ARG 32 CO 0.02 0.36 -1.10 -0.07 -3.11 0.00 0.00 179.97 176.08 3kwq h LEU 33 N 0.00 0.30 -0.10 3.80 3.38 -0.56 -3.01 115.31 119.12 3kwq h LEU 33 Ca -0.00 -0.30 -0.02 0.00 0.09 0.00 0.00 57.88 57.65 3kwq h LEU 33 Cb 1.04 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.69 3kwq h LEU 33 CO 0.05 1.20 0.01 -0.07 0.09 0.00 0.00 178.44 179.71 3kwq h LEU 34 N 0.07 0.17 0.44 1.67 3.38 -1.00 -2.67 115.31 117.37 3kwq h LEU 34 Ca -0.08 -0.29 -0.01 0.00 0.09 0.00 0.00 57.88 57.58 3kwq h LEU 34 Cb 1.81 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 42.50 3kwq h LEU 34 CO 0.17 0.43 -0.29 0.03 0.09 0.00 0.00 178.44 178.87 3kwq h ARG 35 N -0.08 -0.67 0.00 1.13 3.08 -1.56 -2.94 114.38 113.34 3kwq h ARG 35 Ca 0.03 0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.13 3kwq h ARG 35 Cb 0.33 0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.54 3kwq h ARG 35 CO 0.00 -0.45 0.00 1.63 -1.07 0.00 0.00 179.97 180.08 3kwq n LYS 36 N -5.42 0.54 0.00 0.04 5.02 -1.14 -2.48 118.16 114.72 3kwq n LYS 36 Ca -0.11 0.00 0.09 0.00 -2.02 0.00 0.00 58.31 56.27 3kwq n LYS 36 Cb 0.32 -1.10 0.01 0.00 -0.02 0.00 0.00 35.03 34.23 3kwq n LYS 36 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kwq n GLY 37 N 0.05 0.06 3.32 0.72 0.00 -1.01 -4.99 105.19 103.34 3kwq n GLY 37 Ca 0.03 -0.52 -0.18 0.00 0.00 0.00 0.00 46.02 45.35 3kwq n GLY 37 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3kwq n ASN 38 N 0.08 -3.37 0.01 1.61 4.13 -1.04 -4.93 115.26 111.76 3kwq n ASN 38 Ca 0.08 -0.55 0.12 0.00 1.68 0.00 0.00 54.58 55.90 3kwq n ASN 38 Cb 0.39 -4.77 0.15 0.00 -1.54 0.00 0.00 39.78 34.01 3kwq n ASN 38 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 3kwq n TYR 39 N -4.21 0.13 -3.62 3.10 4.02 -1.26 -4.99 117.16 110.33 3kwq n TYR 39 Ca -0.18 0.04 -0.00 0.00 -0.01 0.00 0.00 57.90 57.75 3kwq n TYR 39 Cb 0.62 -0.31 -0.01 0.00 -0.02 0.00 0.00 39.34 39.62 3kwq n TYR 39 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kwq s ALA 40 N -3.06 -2.30 0.01 -0.72 0.00 -1.26 -5.04 121.76 109.38 3kwq s ALA 40 Ca 0.08 1.63 -0.21 0.00 0.00 0.00 0.00 51.96 53.46 3kwq s ALA 40 Cb 0.16 -0.21 -0.19 0.00 0.00 0.00 0.00 23.12 22.88 3kwq s ALA 40 CO 0.74 -0.70 1.19 0.93 0.00 0.00 0.00 175.76 177.93 3kwq h GLU 41 N 2.00 0.33 -6.76 0.00 4.39 -1.97 -3.45 114.58 109.12 3kwq h GLU 41 Ca -0.12 -0.26 -0.69 0.00 0.34 0.00 0.00 59.36 58.63 3kwq h GLU 41 Cb 1.14 0.05 -0.23 0.00 -0.10 0.00 0.00 28.75 29.61 3kwq h GLU 41 CO 0.22 0.90 -0.85 1.03 -1.16 0.00 0.00 179.01 179.14 3kwq s ARG 42 N -3.69 1.72 -0.36 2.33 0.52 -1.26 -5.11 118.95 113.10 3kwq s ARG 42 Ca -0.14 -1.17 0.02 0.00 -0.52 0.00 0.00 55.73 53.92 3kwq s ARG 42 Cb 0.04 -2.01 0.11 0.00 0.52 0.00 0.00 34.95 33.60 3kwq s ARG 42 CO 0.77 0.49 0.10 0.08 0.02 0.00 0.00 175.30 176.76 3kwq s VAL 43 N -0.96 1.81 1.01 3.52 1.01 -1.26 -5.09 120.40 120.44 3kwq s VAL 43 Ca 0.14 -2.17 -0.18 0.00 0.00 0.00 0.00 61.98 59.77 3kwq s VAL 43 Cb -0.10 -2.33 -0.05 0.00 0.00 0.00 0.00 36.38 33.90 3kwq s VAL 43 CO 0.05 -0.67 -0.40 0.61 0.00 0.00 0.00 175.10 174.69 3kwq n GLY 44 N 4.27 -3.08 0.13 4.51 0.00 -1.26 -4.84 105.19 104.92 3kwq n GLY 44 Ca 0.03 -0.66 0.01 0.00 0.00 0.00 0.00 46.02 45.40 3kwq n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kwq h ALA 45 N -1.40 0.66 0.00 4.61 0.00 -2.04 -3.25 119.26 117.84 3kwq h ALA 45 Ca -0.45 -0.53 0.00 0.00 0.00 0.00 0.00 54.91 53.93 3kwq h ALA 45 Cb 1.33 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.02 3kwq h ALA 45 CO 0.29 0.73 0.00 0.41 0.00 0.00 0.00 179.25 180.69 3kwq n GLY 46 N 1.07 -0.76 0.07 0.00 0.00 -1.26 -3.64 105.19 100.68 3kwq n GLY 46 Ca 0.01 -0.13 -0.09 0.00 0.00 0.00 0.00 46.02 45.81 3kwq n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kwq h ALA 47 N 3.29 0.07 -0.99 4.61 0.00 -1.91 -3.27 119.26 121.06 3kwq h ALA 47 Ca 0.00 -0.57 0.08 0.00 0.00 0.00 0.00 54.91 54.42 3kwq h ALA 47 Cb 0.05 0.40 -0.07 0.00 0.00 0.00 0.00 17.79 18.16 3kwq h ALA 47 CO 0.00 0.39 0.63 -1.00 0.00 0.00 0.00 179.25 179.27 3kwq h PRO 48 N -1.00 1.08 0.49 0.00 0.13 -1.77 -1.21 132.00 129.71 3kwq h PRO 48 Ca -0.09 -0.06 -0.01 0.00 -0.87 0.00 0.00 66.00 64.97 3kwq h PRO 48 Cb 0.66 -0.24 -0.02 0.00 0.13 0.00 0.00 31.00 31.52 3kwq h PRO 48 CO -0.05 0.71 -0.48 0.28 -0.23 0.00 0.00 178.00 178.23 3kwq h VAL 49 N 1.11 0.06 0.07 1.56 2.07 -1.74 1.14 116.25 120.52 3kwq h VAL 49 Ca 0.45 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.98 3kwq h VAL 49 Cb 0.26 0.06 -0.04 0.00 -1.52 0.00 0.00 31.29 30.04 3kwq h VAL 49 CO -0.20 0.00 -0.46 0.22 0.02 0.00 0.00 177.57 177.15 3kwq h TYR 50 N -0.97 -1.34 -0.49 1.57 3.20 -1.54 0.37 116.97 117.76 3kwq h TYR 50 Ca -0.06 0.04 0.10 0.00 3.14 0.00 0.00 58.73 61.95 3kwq h TYR 50 Cb 0.84 0.58 -0.09 0.00 1.54 0.00 0.00 36.73 39.61 3kwq h TYR 50 CO -0.24 -0.51 -0.04 1.25 -1.64 0.00 0.00 178.16 176.97 3kwq h LEU 51 N -0.63 -0.30 -0.22 2.82 5.85 -1.13 0.26 115.31 121.95 3kwq h LEU 51 Ca -0.00 0.13 0.04 0.00 0.84 0.00 0.00 57.88 58.89 3kwq h LEU 51 Cb 0.65 0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.89 3kwq h LEU 51 CO -0.27 -0.11 -0.01 0.00 -0.34 0.00 0.00 178.44 177.72 3kwq h ALA 52 N 1.46 0.19 -0.81 1.25 0.00 0.20 0.12 119.26 121.67 3kwq h ALA 52 Ca 0.24 0.07 0.06 0.00 0.00 0.00 0.00 54.91 55.28 3kwq h ALA 52 Cb 0.37 0.12 -0.05 0.00 0.00 0.00 0.00 17.79 18.23 3kwq h ALA 52 CO -0.45 -0.43 0.53 0.00 0.00 0.00 0.00 179.25 178.90 3kwq h ALA 53 N 1.20 1.59 -0.18 0.00 0.00 0.11 -1.14 119.26 120.84 3kwq h ALA 53 Ca 0.11 -0.03 -0.14 0.00 0.00 0.00 0.00 54.91 54.85 3kwq h ALA 53 Cb 0.14 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 3kwq h ALA 53 CO -0.19 0.30 -0.49 0.28 0.00 0.00 0.00 179.25 179.15 3kwq h VAL 54 N 0.91 1.32 -0.18 0.00 2.07 0.69 -1.71 116.25 119.36 3kwq h VAL 54 Ca 0.34 -1.71 -0.16 0.00 0.82 0.00 0.00 66.70 65.99 3kwq h VAL 54 Cb 0.19 1.72 -0.01 0.00 -1.52 0.00 0.00 31.29 31.67 3kwq h VAL 54 CO -0.12 0.53 -0.57 -0.07 0.02 0.00 0.00 177.57 177.36 3kwq h LEU 55 N 0.38 0.62 0.65 2.57 3.38 0.17 -2.68 115.31 120.41 3kwq h LEU 55 Ca 0.02 -0.34 -0.03 0.00 0.09 0.00 0.00 57.88 57.62 3kwq h LEU 55 Cb 1.00 -0.18 0.01 0.00 0.09 0.00 0.00 40.66 41.57 3kwq h LEU 55 CO 0.09 1.06 -0.31 -0.08 0.09 0.00 0.00 178.44 179.28 3kwq h GLU 56 N 0.42 -0.85 -0.81 1.13 4.81 -1.13 -1.92 114.58 116.24 3kwq h GLU 56 Ca 0.00 0.06 0.12 0.00 -0.13 0.00 0.00 59.36 59.41 3kwq h GLU 56 Cb 1.12 0.19 -0.13 0.00 0.63 0.00 0.00 28.75 30.56 3kwq h GLU 56 CO 0.11 -0.53 -0.42 -0.92 -0.73 0.00 0.00 179.01 176.52 3kwq h TYR 57 N -1.15 -1.22 -0.75 0.92 3.20 -1.35 0.28 116.97 116.91 3kwq h TYR 57 Ca -0.09 0.10 0.06 0.00 3.14 0.00 0.00 58.73 61.94 3kwq h TYR 57 Cb 0.71 0.65 -0.05 0.00 1.54 0.00 0.00 36.73 39.58 3kwq h TYR 57 CO 0.00 -0.40 0.49 -0.07 -1.64 0.00 0.00 178.16 176.54 3kwq h LEU 58 N -0.09 0.71 -0.59 2.82 3.38 -1.48 0.27 115.31 120.33 3kwq h LEU 58 Ca 0.26 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 58.07 3kwq h LEU 58 Cb 0.56 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 3kwq h LEU 58 CO -0.84 0.47 -0.66 0.74 0.09 0.00 0.00 178.44 178.23 3kwq h THR 59 N 0.81 1.42 -0.24 0.22 2.02 0.20 -2.08 112.91 115.26 3kwq h THR 59 Ca 0.32 -2.14 -0.06 0.00 0.77 0.00 0.00 66.41 65.30 3kwq h THR 59 Cb 0.21 2.12 -0.01 0.00 -1.74 0.00 0.00 68.15 68.73 3kwq h THR 59 CO -0.11 0.63 -0.08 0.00 0.37 0.00 0.00 175.52 176.33 3kwq h ALA 60 N 1.17 0.33 -0.39 6.16 0.00 0.70 -2.33 119.26 124.91 3kwq h ALA 60 Ca -0.01 -0.28 0.08 0.00 0.00 0.00 0.00 54.91 54.70 3kwq h ALA 60 Cb 1.19 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 18.82 3kwq h ALA 60 CO 0.10 0.15 -0.11 1.49 0.00 0.00 0.00 179.25 180.88 3kwq h GLU 61 N 0.21 -0.02 -0.29 0.00 4.57 -0.27 0.13 114.58 118.91 3kwq h GLU 61 Ca 0.06 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 58.16 3kwq h GLU 61 Cb 0.55 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.14 3kwq h GLU 61 CO 0.03 -0.01 -0.14 0.82 -1.18 0.00 0.00 179.01 178.52 3kwq h ILE 62 N -0.02 1.29 -0.68 2.32 2.04 -1.36 -3.01 117.51 118.08 3kwq h ILE 62 Ca 0.19 -1.24 0.00 0.00 1.00 0.00 0.00 64.86 64.81 3kwq h ILE 62 Cb 0.31 1.47 -0.03 0.00 -0.74 0.00 0.00 36.82 37.83 3kwq h ILE 62 CO -0.41 0.39 0.44 -0.07 0.00 0.00 0.00 178.15 178.50 3kwq h LEU 63 N 0.36 0.79 0.50 1.44 3.38 -0.98 0.38 115.31 121.19 3kwq h LEU 63 Ca 0.07 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 3kwq h LEU 63 Cb 0.66 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.19 3kwq h LEU 63 CO 0.04 0.59 -0.46 -0.08 0.09 0.00 0.00 178.44 178.62 3kwq h GLU 64 N 0.93 -0.93 -0.38 1.13 4.57 -0.68 1.04 114.58 120.27 3kwq h GLU 64 Ca 0.25 0.06 -0.05 0.00 -1.18 0.00 0.00 59.36 58.44 3kwq h GLU 64 Cb -0.08 0.21 -0.02 0.00 -0.16 0.00 0.00 28.75 28.70 3kwq h GLU 64 CO -0.05 -0.62 0.04 -0.07 -1.18 0.00 0.00 179.01 177.13 3kwq h LEU 65 N -0.96 0.54 -0.40 1.64 3.38 -1.29 -1.81 115.31 116.41 3kwq h LEU 65 Ca -0.06 -0.09 -0.17 0.00 0.09 0.00 0.00 57.88 57.65 3kwq h LEU 65 Cb 0.83 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.42 3kwq h LEU 65 CO -0.04 0.58 -0.80 0.00 0.09 0.00 0.00 178.44 178.27 3kwq h ALA 66 N 1.49 0.67 -0.69 1.53 0.00 -0.01 -1.42 119.26 120.82 3kwq h ALA 66 Ca 0.12 -0.71 -0.08 0.00 0.00 0.00 0.00 54.91 54.24 3kwq h ALA 66 Cb 0.30 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 3kwq h ALA 66 CO 0.01 0.96 0.13 0.78 0.00 0.00 0.00 179.25 181.13 3kwq h GLY 67 N 2.23 1.21 0.56 0.00 0.00 0.18 -2.67 103.07 104.58 3kwq h GLY 67 Ca -0.02 -0.79 -0.00 0.00 0.00 0.00 0.00 47.33 46.52 3kwq h GLY 67 CO 0.11 0.73 -0.05 3.43 0.00 0.00 0.00 176.54 180.76 3kwq h ASN 68 N 1.06 -0.11 -0.90 0.19 2.35 -1.25 -2.84 115.58 114.07 3kwq h ASN 68 Ca 0.21 -0.37 0.24 0.00 -0.55 0.00 0.00 56.30 55.84 3kwq h ASN 68 Cb 0.42 0.03 -0.16 0.00 0.05 0.00 0.00 38.32 38.65 3kwq h ASN 68 CO 0.01 0.33 0.09 0.00 -1.65 0.00 0.00 177.43 176.21 3kwq h ALA 69 N 0.26 1.13 -0.40 -0.83 0.00 -1.16 0.19 119.26 118.44 3kwq h ALA 69 Ca -0.01 0.29 -0.09 0.00 0.00 0.00 0.00 54.91 55.09 3kwq h ALA 69 Cb 0.47 0.48 -0.01 0.00 0.00 0.00 0.00 17.79 18.72 3kwq h ALA 69 CO 0.02 -0.52 -0.10 0.00 0.00 0.00 0.00 179.25 178.65 3kwq h ALA 70 N 1.87 0.55 -0.30 0.00 0.00 -1.46 -2.85 119.26 117.07 3kwq h ALA 70 Ca 0.55 -0.32 0.06 0.00 0.00 0.00 0.00 54.91 55.20 3kwq h ALA 70 Cb 1.10 -0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.70 3kwq h ALA 70 CO -0.79 0.43 -0.04 -0.09 0.00 0.00 0.00 179.25 178.76 3kwq h ARG 71 N 0.59 0.04 0.00 0.00 2.43 -0.47 0.11 114.38 117.07 3kwq h ARG 71 Ca 0.10 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.27 3kwq h ARG 71 Cb 0.63 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.17 3kwq h ARG 71 CO 0.04 0.02 0.11 -0.25 -1.51 0.00 0.00 179.97 178.38 3kwq n ASP 72 N -5.22 0.03 -0.11 -3.80 8.00 -0.21 0.29 116.55 115.53 3kwq n ASP 72 Ca 0.00 0.41 0.09 0.00 0.71 0.00 0.00 54.79 56.00 3kwq n ASP 72 Cb 0.17 -0.41 0.14 0.00 -0.02 0.00 0.00 41.12 40.99 3kwq n ASP 72 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3kwq n ASN 73 N -1.44 2.41 -3.68 -2.24 3.02 0.30 -4.98 115.26 108.65 3kwq n ASN 73 Ca -0.00 -3.00 -0.23 0.00 -0.03 0.00 0.00 54.58 51.32 3kwq n ASN 73 Cb 0.11 -0.40 0.05 0.00 -0.61 0.00 0.00 39.78 38.92 3kwq n ASN 73 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kwq n LYS 74 N -1.31 -5.75 -4.15 3.52 4.76 0.15 -5.00 118.16 110.37 3kwq n LYS 74 Ca 0.15 0.69 -0.15 0.00 -2.87 0.00 0.00 58.31 56.12 3kwq n LYS 74 Cb 0.62 -5.46 -0.13 0.00 -1.84 0.00 0.00 35.03 28.22 3kwq n LYS 74 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 3kwq s LYS 75 N -6.03 0.54 -0.00 1.97 1.02 -0.77 -5.03 119.74 111.43 3kwq s LYS 75 Ca 0.21 -0.49 0.22 0.00 0.02 0.00 0.00 55.97 55.92 3kwq s LYS 75 Cb -0.10 -0.44 -0.21 0.00 -0.52 0.00 0.00 37.83 36.56 3kwq s LYS 75 CO 0.79 0.10 0.83 0.25 -0.92 0.00 0.00 175.35 176.41 3kwq n THR 76 N 2.21 0.01 -4.20 2.17 -2.24 -1.26 -3.59 114.28 107.38 3kwq n THR 76 Ca -0.18 -0.13 -0.34 0.00 -2.27 0.00 0.00 64.05 61.13 3kwq n THR 76 Cb 0.56 0.69 -0.14 0.00 -2.10 0.00 0.00 70.33 69.33 3kwq n THR 76 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 3kwq s ARG 77 N -3.13 3.32 0.15 -0.78 3.52 -1.26 -5.04 118.95 115.73 3kwq s ARG 77 Ca 0.04 -0.67 -0.30 0.00 -0.13 0.00 0.00 55.73 54.67 3kwq s ARG 77 Cb 0.15 -2.83 -0.07 0.00 -1.56 0.00 0.00 34.95 30.64 3kwq s ARG 77 CO 0.87 -0.07 1.17 0.42 -0.81 0.00 0.00 175.30 176.88 3kwq s ILE 78 N 1.10 3.77 0.42 4.11 1.01 -1.26 -5.01 121.20 125.34 3kwq s ILE 78 Ca 0.01 1.43 0.03 0.00 0.00 0.00 0.00 60.65 62.12 3kwq s ILE 78 Cb -0.15 -3.91 -0.03 0.00 0.01 0.00 0.00 42.46 38.38 3kwq s ILE 78 CO -0.02 0.20 0.08 0.27 0.00 0.00 0.00 174.94 175.47 3kwq s ILE 79 N 0.22 0.89 0.21 2.92 -4.36 -1.26 -5.01 121.20 114.82 3kwq s ILE 79 Ca 0.54 -2.00 -0.17 0.00 -0.26 0.00 0.00 60.65 58.76 3kwq s ILE 79 Cb -0.31 -2.42 0.20 0.00 1.25 0.00 0.00 42.46 41.19 3kwq s ILE 79 CO 0.34 0.00 1.59 -0.65 0.24 0.00 0.00 174.94 176.46 3kwq h PRO 80 N 1.75 -0.08 -1.05 0.37 0.11 -1.87 0.58 132.00 131.81 3kwq h PRO 80 Ca -0.39 0.01 0.31 0.00 0.11 0.00 0.00 66.00 66.04 3kwq h PRO 80 Cb 1.28 0.02 -0.13 0.00 0.11 0.00 0.00 31.00 32.27 3kwq h PRO 80 CO 0.64 -0.05 0.63 -0.09 -0.21 0.00 0.00 178.00 178.91 3kwq h ARG 81 N -0.08 0.35 0.00 1.05 1.12 -1.81 0.16 114.38 115.16 3kwq h ARG 81 Ca 0.29 -0.02 -0.15 0.00 -1.11 0.00 0.00 59.98 58.99 3kwq h ARG 81 Cb 0.55 -0.08 -0.02 0.00 -0.01 0.00 0.00 29.97 30.41 3kwq h ARG 81 CO -0.74 0.23 -0.70 0.45 -3.11 0.00 0.00 179.97 176.11 3kwq h HIS 82 N 0.36 0.00 -0.04 2.20 3.86 -1.25 -2.77 115.15 117.51 3kwq h HIS 82 Ca 0.70 0.00 -0.22 0.00 -1.16 0.00 0.00 60.37 59.70 3kwq h HIS 82 Cb 1.67 0.00 0.00 0.00 1.06 0.00 0.00 27.41 30.14 3kwq h HIS 82 CO -0.01 0.70 -0.86 -0.07 0.86 0.00 0.00 177.93 178.55 3kwq h LEU 83 N 0.00 0.59 0.15 2.43 3.38 -0.37 -2.99 115.31 118.49 3kwq h LEU 83 Ca -0.01 -0.43 -0.01 0.00 0.09 0.00 0.00 57.88 57.52 3kwq h LEU 83 Cb 1.50 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 42.08 3kwq h LEU 83 CO 0.09 1.22 -0.07 -0.61 0.09 0.00 0.00 178.44 179.15 3kwq h GLN 84 N 0.29 -0.20 0.00 1.13 5.75 -1.36 -0.10 115.11 120.62 3kwq h GLN 84 Ca -0.06 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.45 3kwq h GLN 84 Cb 1.48 0.05 0.00 0.00 1.07 0.00 0.00 27.48 30.08 3kwq h GLN 84 CO 0.15 0.12 0.00 -0.07 -2.65 0.00 0.00 178.83 176.39 3kwq h LEU 85 N -0.53 0.00 0.04 -2.39 3.38 -1.59 0.45 115.31 114.67 3kwq h LEU 85 Ca -0.02 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.65 3kwq h LEU 85 Cb 0.41 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.13 3kwq h LEU 85 CO 0.03 0.00 -1.69 0.00 0.09 0.00 0.00 178.44 176.87 3kwq h ALA 86 N 2.00 0.60 0.17 1.53 0.00 -1.33 -3.23 119.26 119.00 3kwq h ALA 86 Ca 0.00 -1.36 -0.26 0.00 0.00 0.00 0.00 54.91 53.28 3kwq h ALA 86 Cb 0.06 0.46 0.02 0.00 0.00 0.00 0.00 17.79 18.33 3kwq h ALA 86 CO 0.00 1.45 -1.22 0.28 0.00 0.00 0.00 179.25 179.75 3kwq h VAL 87 N 0.03 1.29 0.00 0.00 2.07 -0.39 -3.27 116.25 115.98 3kwq h VAL 87 Ca -0.29 -2.55 0.00 0.00 0.82 0.00 0.00 66.70 64.68 3kwq h VAL 87 Cb 2.00 3.01 0.00 0.00 -1.52 0.00 0.00 31.29 34.79 3kwq h VAL 87 CO 0.10 0.76 0.00 0.54 0.02 0.00 0.00 177.57 178.98 3kwq n ARG 88 N -3.92 0.55 0.00 1.57 5.12 0.09 -2.74 116.66 117.34 3kwq n ARG 88 Ca -0.18 0.00 0.08 0.00 -1.93 0.00 0.00 57.85 55.83 3kwq n ARG 88 Cb 0.95 -1.50 0.01 0.00 -1.16 0.00 0.00 32.46 30.76 3kwq n ARG 88 CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 3kwq n ASN 89 N -1.22 1.85 -4.59 0.55 3.02 -1.22 -4.88 115.26 108.77 3kwq n ASN 89 Ca 0.16 -1.42 -0.34 0.00 -0.03 0.00 0.00 54.58 52.95 3kwq n ASN 89 Cb 0.21 0.37 -0.11 0.00 -0.61 0.00 0.00 39.78 39.64 3kwq n ASN 89 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3kwq s ASP 90 N -1.87 5.17 0.07 6.41 2.15 -1.18 -5.02 116.67 122.41 3kwq s ASP 90 Ca 0.15 0.00 -0.23 0.00 0.43 0.00 0.00 52.55 52.91 3kwq s ASP 90 Cb 0.14 -1.77 -0.15 0.00 -0.30 0.00 0.00 42.92 40.84 3kwq s ASP 90 CO 0.38 0.22 1.64 -0.08 -0.17 0.00 0.00 175.17 177.17 3kwq h GLU 91 N 6.33 0.04 0.45 4.34 4.81 -1.90 -2.91 114.58 125.74 3kwq h GLU 91 Ca -0.38 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 58.83 3kwq h GLU 91 Cb 1.18 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.56 3kwq h GLU 91 CO 0.63 0.13 -0.21 0.93 -0.73 0.00 0.00 179.01 179.76 3kwq h GLU 92 N -0.07 -0.58 -0.60 1.92 5.08 -1.95 -2.89 114.58 115.50 3kwq h GLU 92 Ca 0.01 0.04 0.03 0.00 -1.00 0.00 0.00 59.36 58.44 3kwq h GLU 92 Cb 0.11 0.13 -0.04 0.00 0.50 0.00 0.00 28.75 29.44 3kwq h GLU 92 CO -0.00 -0.30 0.36 -0.07 -1.00 0.00 0.00 179.01 177.99 3kwq h LEU 93 N -0.77 0.56 -1.82 1.33 3.38 -1.84 -0.77 115.31 115.39 3kwq h LEU 93 Ca -0.06 0.01 0.20 0.00 0.09 0.00 0.00 57.88 58.12 3kwq h LEU 93 Cb 0.54 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 41.14 3kwq h LEU 93 CO 0.10 0.39 0.54 -1.13 0.09 0.00 0.00 178.44 178.43 3kwq h ASN 94 N 0.69 0.15 -0.01 -0.43 -1.24 -1.31 0.47 115.58 113.90 3kwq h ASN 94 Ca 0.25 0.01 -0.07 0.00 0.71 0.00 0.00 56.30 57.20 3kwq h ASN 94 Cb 0.06 -0.02 0.01 0.00 0.73 0.00 0.00 38.32 39.10 3kwq h ASN 94 CO -0.12 0.07 -0.27 0.50 -1.29 0.00 0.00 177.43 176.31 3kwq h LYS 95 N 0.16 0.20 -0.13 6.67 3.64 -0.97 -1.39 116.57 124.75 3kwq h LYS 95 Ca 0.38 -0.20 0.02 0.00 -1.27 0.00 0.00 60.65 59.58 3kwq h LYS 95 Cb 1.27 0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 33.14 3kwq h LYS 95 CO -0.06 0.93 0.09 1.25 -2.27 0.00 0.00 179.45 179.38 3kwq h LEU 96 N -0.45 0.07 -3.51 5.20 5.85 0.84 -0.74 115.31 122.57 3kwq h LEU 96 Ca -0.03 -0.00 -0.36 0.00 0.84 0.00 0.00 57.88 58.32 3kwq h LEU 96 Cb 1.02 -0.02 -0.26 0.00 0.37 0.00 0.00 40.66 41.77 3kwq h LEU 96 CO 0.05 0.05 -0.51 0.18 -0.34 0.00 0.00 178.44 177.88 3kwq n LEU 97 N -4.51 4.43 0.26 2.25 4.77 0.11 -4.80 117.00 119.51 3kwq n LEU 97 Ca -0.00 -4.36 0.12 0.00 -0.03 0.00 0.00 56.01 51.74 3kwq n LEU 97 Cb 0.15 -0.48 0.78 0.00 -2.33 0.00 0.00 43.42 41.54 3kwq n LEU 97 CO 0.34 1.76 1.11 1.23 -1.33 0.00 0.00 177.39 180.50 3kwq h GLY 98 N 1.69 0.00 -1.38 -0.72 0.00 0.05 -2.33 103.07 100.37 3kwq h GLY 98 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.60 3kwq h GLY 98 CO 0.57 0.00 0.00 0.54 0.00 0.00 0.00 176.54 177.65 3kwq n ARG 99 N -4.17 2.85 -3.85 4.80 1.74 -1.26 -5.00 116.66 111.77 3kwq n ARG 99 Ca -0.02 -2.52 -0.37 0.00 -0.77 0.00 0.00 57.85 54.16 3kwq n ARG 99 Cb 0.13 -1.61 -0.06 0.00 -1.02 0.00 0.00 32.46 29.90 3kwq n ARG 99 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3kwq s VAL 100 N -2.15 5.47 -0.24 1.55 1.01 -0.88 -5.09 120.40 120.07 3kwq s VAL 100 Ca 0.34 0.26 -0.01 0.00 0.00 0.00 0.00 61.98 62.57 3kwq s VAL 100 Cb 0.25 -3.42 0.03 0.00 0.00 0.00 0.00 36.38 33.24 3kwq s VAL 100 CO 0.11 0.61 -0.08 -0.89 0.00 0.00 0.00 175.10 174.85 3kwq s THR 101 N -1.01 2.72 -0.47 3.92 2.01 -1.26 -5.04 115.64 116.51 3kwq s THR 101 Ca 0.16 -1.09 -0.24 0.00 0.31 0.00 0.00 61.69 60.83 3kwq s THR 101 Cb -0.12 -2.38 0.03 0.00 0.01 0.00 0.00 72.50 70.03 3kwq s THR 101 CO 0.05 0.20 0.84 -0.63 -0.69 0.00 0.00 174.62 174.39 3kwq s ILE 102 N 1.30 4.57 0.25 1.82 1.01 -1.26 -5.01 121.20 123.87 3kwq s ILE 102 Ca -0.00 0.49 -0.31 0.00 0.00 0.00 0.00 60.65 60.83 3kwq s ILE 102 Cb -0.17 -4.38 -0.14 0.00 0.01 0.00 0.00 42.46 37.79 3kwq s ILE 102 CO -0.05 -0.80 1.32 0.00 0.00 0.00 0.00 174.94 175.41 3kwq n ALA 103 N 6.93 0.77 -3.41 9.38 0.00 -1.26 -2.14 120.51 130.79 3kwq n ALA 103 Ca 0.03 0.41 -0.20 0.00 0.00 0.00 0.00 53.44 53.69 3kwq n ALA 103 Cb 0.48 -2.22 0.07 0.00 0.00 0.00 0.00 19.45 17.78 3kwq n ALA 103 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3kwq n GLN 104 N 1.67 -6.65 -0.00 0.00 1.13 -1.26 -4.81 117.38 107.46 3kwq n GLN 104 Ca 0.11 0.71 0.06 0.00 -1.94 0.00 0.00 57.00 55.93 3kwq n GLN 104 Cb 0.31 -5.38 -0.07 0.00 0.11 0.00 0.00 30.24 25.21 3kwq n GLN 104 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3kwq n GLY 105 N -1.70 -0.20 7.00 1.08 0.00 -0.91 -3.09 105.19 107.37 3kwq n GLY 105 Ca -0.03 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.66 3kwq n GLY 105 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kwq n GLY 106 N 1.36 -0.25 3.24 -0.02 0.00 -1.26 -4.65 105.19 103.61 3kwq n GLY 106 Ca 0.02 -0.96 -0.17 0.00 0.00 0.00 0.00 46.02 44.91 3kwq n GLY 106 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kwq s VAL 107 N 0.00 1.27 0.50 1.61 -7.23 -1.26 -5.02 120.40 110.26 3kwq s VAL 107 Ca 0.00 -1.79 -0.22 0.00 -1.81 0.00 0.00 61.98 58.16 3kwq s VAL 107 Cb 0.00 -1.59 -0.06 0.00 0.56 0.00 0.00 36.38 35.29 3kwq s VAL 107 CO 0.00 -0.50 1.23 -0.76 -0.31 0.00 0.00 175.10 174.76 3kwq s LEU 108 N -2.62 3.94 -0.01 1.32 1.43 -1.26 -4.92 118.68 116.56 3kwq s LEU 108 Ca 0.10 2.46 -0.30 0.00 -1.03 0.00 0.00 54.13 55.36 3kwq s LEU 108 Cb -0.03 -4.27 -0.06 0.00 0.03 0.00 0.00 46.19 41.86 3kwq s LEU 108 CO 0.02 -1.17 1.51 -2.84 0.23 0.00 0.00 176.35 174.11 3kwq s PRO 109 N -2.80 4.23 -0.30 1.29 0.02 -1.26 -4.96 135.00 131.22 3kwq s PRO 109 Ca 0.67 2.09 -0.13 0.00 0.02 0.00 0.00 61.00 63.65 3kwq s PRO 109 Cb -0.32 -3.69 0.15 0.00 0.02 0.00 0.00 34.50 30.66 3kwq s PRO 109 CO 0.39 -0.69 0.85 1.21 -0.33 0.00 0.00 177.00 178.43 3kwq s ASN 110 N 2.35 -0.81 -0.16 2.53 2.47 -1.26 -5.14 114.94 114.93 3kwq s ASN 110 Ca 0.68 1.12 0.01 0.00 0.42 0.00 0.00 52.86 55.09 3kwq s ASN 110 Cb -0.33 1.92 0.02 0.00 -1.45 0.00 0.00 41.25 41.41 3kwq s ASN 110 CO 0.28 -0.16 -0.19 -0.63 -3.72 0.00 0.00 177.10 172.68 3kwq s ILE 111 N 2.63 1.93 -0.11 -5.21 1.01 -1.26 -5.08 121.20 115.10 3kwq s ILE 111 Ca -0.04 -0.87 -0.37 0.00 0.00 0.00 0.00 60.65 59.37 3kwq s ILE 111 Cb -0.08 -1.74 -0.15 0.00 0.01 0.00 0.00 42.46 40.50 3kwq s ILE 111 CO -0.18 0.52 1.69 0.00 0.00 0.00 0.00 174.94 176.97 3kwq n GLN 112 N 4.43 1.54 -0.26 2.79 1.13 -1.26 -4.84 117.38 120.92 3kwq n GLN 112 Ca -0.20 0.56 -0.00 0.00 -1.94 0.00 0.00 57.00 55.42 3kwq n GLN 112 Cb 0.51 -2.29 0.06 0.00 0.11 0.00 0.00 30.24 28.62 3kwq n GLN 112 CO 0.00 0.00 0.00 0.66 -1.44 0.00 0.00 177.06 176.28 3kwq h SER 113 N 7.13 -0.91 0.00 1.08 4.64 -1.98 0.19 113.55 123.70 3kwq h SER 113 Ca -0.47 0.24 0.00 0.00 -0.47 0.00 0.00 61.79 61.09 3kwq h SER 113 Cb 1.30 0.53 0.00 0.00 -0.31 0.00 0.00 62.40 63.92 3kwq h SER 113 CO 0.92 -0.27 0.00 0.55 -0.87 0.00 0.00 176.83 177.15 3kwq n VAL 114 N -5.48 0.08 0.00 0.95 3.14 -1.26 -0.78 118.33 114.98 3kwq n VAL 114 Ca 0.09 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.47 3kwq n VAL 114 Cb 0.38 -0.29 0.00 0.00 -1.06 0.00 0.00 33.84 32.87 3kwq n VAL 114 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 3kwq n LEU 115 N 0.49 0.00 -4.65 6.55 4.77 0.65 -5.06 117.00 119.75 3kwq n LEU 115 Ca 0.00 -0.12 -0.29 0.00 -0.03 0.00 0.00 56.01 55.56 3kwq n LEU 115 Cb 0.10 0.00 0.18 0.00 -2.33 0.00 0.00 43.42 41.36 3kwq n LEU 115 CO 0.00 0.00 0.63 -0.76 -1.33 0.00 0.00 177.39 175.93 3kwq s LEU 116 N -2.07 1.90 0.71 2.23 1.43 0.04 -4.96 118.68 117.96 3kwq s LEU 116 Ca 0.00 1.58 -0.16 0.00 -1.03 0.00 0.00 54.13 54.52 3kwq s LEU 116 Cb 0.00 -3.83 0.01 0.00 0.03 0.00 0.00 46.19 42.40 3kwq s LEU 116 CO 0.00 -3.18 1.08 -0.81 0.23 0.00 0.00 176.35 173.67 3kwq n PRO 117 N -4.25 0.62 0.23 1.29 -0.04 -1.26 -4.91 135.00 126.68 3kwq n PRO 117 Ca 0.06 0.27 0.10 0.00 -0.04 0.00 0.00 63.50 63.90 3kwq n PRO 117 Cb 0.55 -2.32 0.68 0.00 -0.04 0.00 0.00 33.50 32.36 3kwq n PRO 117 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 3kwq h LYS 118 N -0.14 0.00 0.00 0.54 1.57 -1.99 -3.52 116.57 113.03 3kwq h LYS 118 Ca -0.48 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.30 3kwq h LYS 118 Cb 1.33 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.64 3kwq h LYS 118 CO 0.48 0.00 0.00 1.63 -0.57 0.00 0.00 179.45 180.99