#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr n ALA 2 N 0.00 0.00 -2.12 3.04 0.00 -1.26 -5.09 120.51 115.08 3kcr n ALA 2 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.37 3kcr n ALA 2 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 3kcr n ALA 2 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 3kcr s LYS 3 N 0.12 0.64 -0.22 0.00 2.20 -1.26 -5.16 119.74 116.06 3kcr s LYS 3 Ca 0.00 -1.21 -0.12 0.00 -0.36 0.00 0.00 55.97 54.28 3kcr s LYS 3 Cb 0.00 0.22 0.07 0.00 -1.51 0.00 0.00 37.83 36.61 3kcr s LYS 3 CO 0.00 -0.13 0.53 -1.17 -0.36 0.00 0.00 175.35 174.22 3kcr s LEU 4 N -2.92 -0.50 0.25 5.43 2.96 -1.26 -5.18 118.68 117.46 3kcr s LEU 4 Ca 0.08 1.17 -0.22 0.00 -0.22 0.00 0.00 54.13 54.94 3kcr s LEU 4 Cb 0.08 1.79 0.03 0.00 0.50 0.00 0.00 46.19 48.59 3kcr s LEU 4 CO -0.10 -0.22 0.78 0.28 -1.32 0.00 0.00 176.35 175.78 3kcr s THR 5 N 1.63 0.00 0.15 3.68 -1.32 -1.26 -5.10 115.64 113.42 3kcr s THR 5 Ca -0.09 -0.92 -0.17 0.00 -1.21 0.00 0.00 61.69 59.30 3kcr s THR 5 Cb -0.07 -2.02 -0.01 0.00 -1.51 0.00 0.00 72.50 68.89 3kcr s THR 5 CO -0.16 0.00 1.78 0.11 -2.21 0.00 0.00 174.62 174.15 3kcr h LYS 6 N 2.00 0.37 -0.65 7.08 1.79 -2.02 -3.32 116.57 121.82 3kcr h LYS 6 Ca -0.20 -0.02 0.19 0.00 -2.18 0.00 0.00 60.65 58.43 3kcr h LYS 6 Cb 1.25 -0.08 -0.03 0.00 -1.58 0.00 0.00 32.23 31.79 3kcr h LYS 6 CO 0.24 0.25 0.50 -0.09 -1.08 0.00 0.00 179.45 179.27 3kcr h ARG 7 N 0.38 0.00 0.12 3.15 9.65 -2.00 -2.66 114.38 123.02 3kcr h ARG 7 Ca 0.13 0.00 -0.35 0.00 -1.10 0.00 0.00 59.98 58.67 3kcr h ARG 7 Cb 0.01 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 28.58 3kcr h ARG 7 CO -0.07 0.00 -1.86 1.98 2.80 0.00 0.00 179.97 182.82 3kcr h MET 8 N 0.00 0.25 0.09 0.20 4.05 -1.92 -3.38 114.93 114.22 3kcr h MET 8 Ca 0.31 -0.42 0.00 0.00 -0.28 0.00 0.00 59.70 59.31 3kcr h MET 8 Cb 1.31 0.16 -0.01 0.00 -0.80 0.00 0.00 31.60 32.26 3kcr h MET 8 CO -0.00 1.12 -0.07 0.00 0.23 0.00 0.00 176.91 178.18 3kcr h ARG 9 N 0.07 -0.17 -0.16 0.39 3.08 -1.64 -0.01 114.38 115.94 3kcr h ARG 9 Ca -0.37 0.01 0.05 0.00 0.07 0.00 0.00 59.98 59.74 3kcr h ARG 9 Cb 2.04 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 32.12 3kcr h ARG 9 CO 0.11 -0.11 0.12 -0.39 -1.07 0.00 0.00 179.97 178.63 3kcr h VAL 10 N -0.17 0.86 0.17 2.04 -1.51 -1.78 -1.81 116.25 114.04 3kcr h VAL 10 Ca -0.00 0.00 -0.33 0.00 -1.23 0.00 0.00 66.70 65.13 3kcr h VAL 10 Cb 0.16 0.91 0.01 0.00 -2.13 0.00 0.00 31.29 30.24 3kcr h VAL 10 CO -0.01 0.00 -1.65 0.16 -1.23 0.00 0.00 177.57 174.84 3kcr h ILE 11 N 0.00 1.04 0.00 7.19 3.07 -1.63 -3.34 117.51 123.84 3kcr h ILE 11 Ca 0.08 -2.63 -0.03 0.00 1.55 0.00 0.00 64.86 63.83 3kcr h ILE 11 Cb 0.33 2.79 -0.00 0.00 -0.27 0.00 0.00 36.82 39.66 3kcr h ILE 11 CO -0.00 0.84 -0.13 -0.09 -1.05 0.00 0.00 178.15 177.71 3kcr h ARG 12 N 0.10 0.00 0.00 0.16 2.43 -0.53 -1.32 114.38 115.21 3kcr h ARG 12 Ca -0.30 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 58.83 3kcr h ARG 12 Cb 2.08 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 31.62 3kcr h ARG 12 CO 0.18 0.13 -0.19 0.93 -1.51 0.00 0.00 179.97 179.51 3kcr h GLU 13 N 0.00 0.00 0.12 0.20 3.07 -1.46 -3.34 114.58 113.17 3kcr h GLU 13 Ca -0.00 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.85 3kcr h GLU 13 Cb 0.33 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.24 3kcr h GLU 13 CO 0.02 0.19 -0.06 0.87 -1.40 0.00 0.00 179.01 178.63 3kcr h LYS 14 N 0.00 -0.15 -2.82 2.33 1.57 -1.37 -3.48 116.57 112.64 3kcr h LYS 14 Ca -0.00 0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.81 3kcr h LYS 14 Cb 0.98 0.03 -0.12 0.00 0.08 0.00 0.00 32.23 33.20 3kcr h LYS 14 CO 0.03 0.29 0.28 0.08 -0.57 0.00 0.00 179.45 179.56 3kcr s VAL 15 N -4.04 0.00 0.41 0.50 1.01 -1.23 -5.13 120.40 111.92 3kcr s VAL 15 Ca -0.15 -0.06 0.00 0.00 0.00 0.00 0.00 61.98 61.77 3kcr s VAL 15 Cb 0.01 -1.07 -0.02 0.00 0.00 0.00 0.00 36.38 35.30 3kcr s VAL 15 CO 0.58 0.00 0.62 -1.81 0.00 0.00 0.00 175.10 174.50 3kcr s ASP 16 N -2.70 6.04 0.10 3.32 1.01 -1.26 -4.48 116.67 118.69 3kcr s ASP 16 Ca 0.03 0.36 -0.19 0.00 0.71 0.00 0.00 52.55 53.46 3kcr s ASP 16 Cb -0.01 -1.75 0.04 0.00 1.01 0.00 0.00 42.92 42.21 3kcr s ASP 16 CO -0.11 -0.53 0.46 0.00 0.21 0.00 0.00 175.17 175.21 3kcr s ALA 17 N -2.46 -1.14 0.00 5.23 0.00 -1.26 -4.82 121.76 117.31 3kcr s ALA 17 Ca 0.45 0.24 0.00 0.00 0.00 0.00 0.00 51.96 52.64 3kcr s ALA 17 Cb -0.10 0.61 0.00 0.00 0.00 0.00 0.00 23.12 23.63 3kcr s ALA 17 CO 0.37 -0.61 0.00 0.25 0.00 0.00 0.00 175.76 175.78 3kcr n THR 18 N -0.01 0.00 -3.85 0.00 -2.24 -0.84 -4.85 114.28 102.49 3kcr n THR 18 Ca -0.17 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.53 3kcr n THR 18 Cb 0.63 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 68.85 3kcr n THR 18 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 3kcr s LYS 19 N -2.64 1.92 -0.10 -0.78 -0.14 -1.26 -4.66 119.74 112.08 3kcr s LYS 19 Ca 0.00 -1.13 -0.22 0.00 -1.36 0.00 0.00 55.97 53.26 3kcr s LYS 19 Cb 0.00 0.61 -0.03 0.00 -1.68 0.00 0.00 37.83 36.73 3kcr s LYS 19 CO 0.00 -0.89 0.67 -0.65 -0.76 0.00 0.00 175.35 173.72 3kcr s GLN 20 N -3.44 4.39 0.06 1.68 -0.21 -1.26 -1.98 119.66 118.90 3kcr s GLN 20 Ca 0.13 0.79 0.01 0.00 0.02 0.00 0.00 55.36 56.31 3kcr s GLN 20 Cb -0.06 -3.47 -0.03 0.00 1.00 0.00 0.00 33.01 30.45 3kcr s GLN 20 CO 0.08 0.02 -0.06 0.71 -2.12 0.00 0.00 175.29 173.92 3kcr s TYR 21 N 0.99 0.65 0.67 0.91 4.12 -1.04 -4.82 117.35 118.83 3kcr s TYR 21 Ca 0.35 -0.71 -0.17 0.00 0.02 0.00 0.00 57.07 56.56 3kcr s TYR 21 Cb -0.17 -0.40 0.00 0.00 -1.52 0.00 0.00 41.96 39.87 3kcr s TYR 21 CO 0.16 -0.16 1.24 -0.51 0.02 0.00 0.00 175.55 176.30 3kcr s ASP 22 N -2.19 4.59 0.31 2.29 -0.00 -1.26 -1.76 116.67 118.65 3kcr s ASP 22 Ca -0.02 2.47 0.00 0.00 -0.00 0.00 0.00 52.55 55.00 3kcr s ASP 22 Cb -0.03 -2.60 0.52 0.00 -0.00 0.00 0.00 42.92 40.81 3kcr s ASP 22 CO -0.03 -2.00 1.95 -0.29 -0.00 0.00 0.00 175.17 174.80 3kcr h ILE 23 N 0.31 1.14 -0.44 0.77 6.09 -1.96 -2.88 117.51 120.55 3kcr h ILE 23 Ca -0.50 -0.35 -0.07 0.00 -1.37 0.00 0.00 64.86 62.57 3kcr h ILE 23 Cb 1.31 0.02 -0.02 0.00 0.47 0.00 0.00 36.82 38.60 3kcr h ILE 23 CO 0.52 0.19 -0.01 0.78 -3.07 0.00 0.00 178.15 176.56 3kcr h ASN 24 N 1.03 0.77 -0.34 2.19 4.21 -1.91 -3.30 115.58 118.23 3kcr h ASN 24 Ca 0.33 -0.31 -0.06 0.00 1.21 0.00 0.00 56.30 57.46 3kcr h ASN 24 Cb 0.02 -0.21 -0.01 0.00 -1.12 0.00 0.00 38.32 37.00 3kcr h ASN 24 CO -0.09 0.89 -0.02 -0.33 -1.29 0.00 0.00 177.43 176.59 3kcr h GLU 25 N 0.62 0.61 -0.15 0.81 5.08 -1.90 -3.37 114.58 116.29 3kcr h GLU 25 Ca 0.12 -0.21 0.05 0.00 -1.00 0.00 0.00 59.36 58.33 3kcr h GLU 25 Cb 0.51 -0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.64 3kcr h GLU 25 CO 0.02 0.75 -0.26 0.00 -1.00 0.00 0.00 179.01 178.52 3kcr h ALA 26 N 0.84 -0.25 -0.39 3.43 0.00 -1.64 -0.73 119.26 120.53 3kcr h ALA 26 Ca 0.09 0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.90 3kcr h ALA 26 Cb 0.49 0.51 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 3kcr h ALA 26 CO 0.02 -0.72 -0.31 0.82 0.00 0.00 0.00 179.25 179.06 3kcr h ILE 27 N -0.32 1.28 -0.86 0.00 2.04 -1.77 -0.63 117.51 117.24 3kcr h ILE 27 Ca 0.11 -1.47 0.01 0.00 1.00 0.00 0.00 64.86 64.50 3kcr h ILE 27 Cb 0.48 1.34 -0.04 0.00 -0.74 0.00 0.00 36.82 37.86 3kcr h ILE 27 CO -0.33 0.49 0.57 0.00 0.00 0.00 0.00 178.15 178.88 3kcr h ALA 28 N 0.79 1.09 -0.52 1.87 0.00 -1.71 -3.21 119.26 117.56 3kcr h ALA 28 Ca 0.07 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.87 3kcr h ALA 28 Cb 0.89 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 3kcr h ALA 28 CO 0.08 0.49 0.12 1.25 0.00 0.00 0.00 179.25 181.19 3kcr h LEU 29 N 1.16 0.80 -0.89 0.00 5.85 -0.54 -3.22 115.31 118.48 3kcr h LEU 29 Ca 0.32 -0.24 0.07 0.00 0.84 0.00 0.00 57.88 58.87 3kcr h LEU 29 Cb -0.13 -0.21 -0.07 0.00 0.37 0.00 0.00 40.66 40.62 3kcr h LEU 29 CO -0.07 0.83 0.55 0.25 -0.34 0.00 0.00 178.44 179.66 3kcr h LEU 30 N 0.74 0.85 -0.96 2.25 5.85 -1.13 -1.66 115.31 121.25 3kcr h LEU 30 Ca 0.16 0.02 0.16 0.00 0.84 0.00 0.00 57.88 59.07 3kcr h LEU 30 Cb 0.35 -0.15 -0.10 0.00 0.37 0.00 0.00 40.66 41.13 3kcr h LEU 30 CO 0.00 0.52 0.57 0.11 -0.34 0.00 0.00 178.44 179.30 3kcr h LYS 31 N 0.97 0.76 0.00 1.25 1.57 -1.65 -3.03 116.57 116.45 3kcr h LYS 31 Ca 0.40 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 59.13 3kcr h LYS 31 Cb 0.24 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.37 3kcr h LYS 31 CO -0.20 0.50 -0.10 0.39 -0.57 0.00 0.00 179.45 179.48 3kcr n GLU 32 N -4.76 0.26 0.11 3.15 1.02 -0.62 -2.88 120.64 116.92 3kcr n GLU 32 Ca 0.20 0.19 0.12 0.00 -0.02 0.00 0.00 57.16 57.65 3kcr n GLU 32 Cb 0.47 -1.78 0.19 0.00 -0.02 0.00 0.00 31.44 30.31 3kcr n GLU 32 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 3kcr h LEU 33 N 0.00 0.00-10.03 -4.62 3.38 -1.60 -3.47 115.31 98.97 3kcr h LEU 33 Ca 0.00 -0.08 -0.56 0.00 0.09 0.00 0.00 57.88 57.33 3kcr h LEU 33 Cb 0.73 0.00 0.16 0.00 0.09 0.00 0.00 40.66 41.64 3kcr h LEU 33 CO 0.00 0.04 0.42 0.00 0.09 0.00 0.00 178.44 178.99 3kcr n ALA 34 N -1.94 0.94 -1.52 1.53 0.00 -1.14 -3.66 120.51 114.73 3kcr n ALA 34 Ca 0.03 0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.49 3kcr n ALA 34 Cb 0.48 -2.27 0.00 0.00 0.00 0.00 0.00 19.45 17.65 3kcr n ALA 34 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 3kcr n THR 35 N -1.78 0.00 -2.77 0.00 5.66 -1.26 -4.86 114.28 109.27 3kcr n THR 35 Ca 0.15 0.00 -0.26 0.00 -3.05 0.00 0.00 64.05 60.89 3kcr n THR 35 Cb 0.47 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.26 3kcr n THR 35 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 3kcr s ALA 36 N 0.00 3.48 0.16 1.79 0.00 -1.26 -4.98 121.76 120.95 3kcr s ALA 36 Ca 0.00 -0.68 -0.12 0.00 0.00 0.00 0.00 51.96 51.15 3kcr s ALA 36 Cb 0.00 -2.45 0.04 0.00 0.00 0.00 0.00 23.12 20.71 3kcr s ALA 36 CO 0.00 -0.37 1.66 0.87 0.00 0.00 0.00 175.76 177.91 3kcr h LYS 37 N 0.27 0.86 -6.43 0.00 1.57 -2.03 -3.44 116.57 107.38 3kcr h LYS 37 Ca -0.47 -0.21 -0.54 0.00 -1.87 0.00 0.00 60.65 57.56 3kcr h LYS 37 Cb 1.22 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 33.39 3kcr h LYS 37 CO 0.61 0.82 -0.12 -0.59 -0.57 0.00 0.00 179.45 179.60 3kcr s PHE 38 N -5.28 3.43 0.50 -1.35 -0.71 -1.26 -5.08 117.98 108.24 3kcr s PHE 38 Ca -0.13 0.86 -0.21 0.00 -1.04 0.00 0.00 56.93 56.41 3kcr s PHE 38 Cb 0.12 -2.25 -0.06 0.00 -1.21 0.00 0.00 43.02 39.62 3kcr s PHE 38 CO 0.80 0.27 1.17 0.14 -1.34 0.00 0.00 175.22 176.27 3kcr s VAL 39 N -1.82 3.03 0.04 -2.49 -7.23 -1.26 -4.95 120.40 105.72 3kcr s VAL 39 Ca 0.47 0.72 0.08 0.00 -1.81 0.00 0.00 61.98 61.44 3kcr s VAL 39 Cb -0.11 -3.33 -0.03 0.00 0.56 0.00 0.00 36.38 33.46 3kcr s VAL 39 CO 0.21 -0.07 -0.23 -1.61 -0.31 0.00 0.00 175.10 173.10 3kcr s GLU 40 N -2.96 1.93 -0.08 4.82 2.02 -1.26 -5.08 118.70 118.09 3kcr s GLU 40 Ca 0.68 -1.04 -0.13 0.00 0.02 0.00 0.00 54.97 54.49 3kcr s GLU 40 Cb -0.28 -2.07 -0.05 0.00 0.10 0.00 0.00 34.13 31.83 3kcr s GLU 40 CO 0.33 0.53 0.33 -1.12 0.02 0.00 0.00 175.26 175.35 3kcr s SER 41 N -1.29 6.61 -0.07 -0.19 0.01 -1.26 -2.64 113.70 114.87 3kcr s SER 41 Ca 0.13 0.72 -0.13 0.00 1.31 0.00 0.00 55.95 57.98 3kcr s SER 41 Cb -0.10 -2.20 -0.05 0.00 0.21 0.00 0.00 66.02 63.88 3kcr s SER 41 CO 0.03 0.23 0.32 -0.69 0.41 0.00 0.00 173.24 173.55 3kcr s VAL 42 N -0.40 5.21 0.17 3.43 1.01 0.21 -2.58 120.40 127.46 3kcr s VAL 42 Ca 0.20 0.63 0.10 0.00 0.00 0.00 0.00 61.98 62.91 3kcr s VAL 42 Cb -0.15 -3.62 -0.04 0.00 0.00 0.00 0.00 36.38 32.57 3kcr s VAL 42 CO 0.08 0.54 -0.21 1.51 0.00 0.00 0.00 175.10 177.02 3kcr s ASP 43 N -0.68 3.02 -0.11 3.32 1.47 0.39 -2.61 116.67 121.48 3kcr s ASP 43 Ca 0.20 -0.85 0.00 0.00 1.18 0.00 0.00 52.55 53.09 3kcr s ASP 43 Cb -0.15 -0.20 -0.02 0.00 -0.34 0.00 0.00 42.92 42.21 3kcr s ASP 43 CO 0.09 0.05 -0.11 0.54 0.68 0.00 0.00 175.17 176.42 3kcr s VAL 44 N -1.79 3.29 -0.50 2.11 0.11 0.49 -0.34 120.40 123.77 3kcr s VAL 44 Ca 0.17 -0.60 -0.04 0.00 -2.93 0.00 0.00 61.98 58.58 3kcr s VAL 44 Cb -0.07 -2.36 0.13 0.00 -1.53 0.00 0.00 36.38 32.55 3kcr s VAL 44 CO 0.08 0.55 0.31 0.00 -3.33 0.00 0.00 175.10 172.71 3kcr s ALA 45 N -0.08 3.35 -0.25 1.54 0.00 0.16 -0.57 121.76 125.92 3kcr s ALA 45 Ca -0.01 -2.79 -0.18 0.00 0.00 0.00 0.00 51.96 48.98 3kcr s ALA 45 Cb -0.14 -2.58 -0.03 0.00 0.00 0.00 0.00 23.12 20.37 3kcr s ALA 45 CO 0.03 -1.93 0.50 0.08 0.00 0.00 0.00 175.76 174.45 3kcr s VAL 46 N 0.76 5.09 -0.40 0.00 1.01 0.36 -1.75 120.40 125.47 3kcr s VAL 46 Ca 0.11 0.86 -0.21 0.00 0.00 0.00 0.00 61.98 62.74 3kcr s VAL 46 Cb -0.22 -3.82 0.01 0.00 0.00 0.00 0.00 36.38 32.36 3kcr s VAL 46 CO -0.04 0.12 0.65 0.20 0.00 0.00 0.00 175.10 176.03 3kcr s ASN 47 N 1.44 6.38 0.20 3.32 0.01 0.11 -0.38 114.94 126.02 3kcr s ASN 47 Ca 0.21 -0.09 -0.03 0.00 -0.71 0.00 0.00 52.86 52.24 3kcr s ASN 47 Cb -0.16 -2.33 -0.05 0.00 0.41 0.00 0.00 41.25 39.13 3kcr s ASN 47 CO 0.09 -0.70 0.42 -0.76 -1.51 0.00 0.00 177.10 174.64 3kcr s LEU 48 N 2.81 4.20 0.00 0.60 1.43 -1.22 -1.06 118.68 125.44 3kcr s LEU 48 Ca 0.24 0.56 0.30 0.00 -1.03 0.00 0.00 54.13 54.20 3kcr s LEU 48 Cb -0.14 -3.32 1.75 0.00 0.03 0.00 0.00 46.19 44.51 3kcr s LEU 48 CO 0.17 -0.04 2.10 0.61 0.23 0.00 0.00 176.35 179.42 3kcr n GLY 49 N -0.41 -0.95 3.45 -3.19 0.00 -0.94 -4.52 105.19 98.63 3kcr n GLY 49 Ca -0.03 -0.18 -0.30 0.00 0.00 0.00 0.00 46.02 45.51 3kcr n GLY 49 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3kcr s ILE 50 N -2.03 2.67 0.11 -0.61 -4.36 -1.26 -4.53 121.20 111.19 3kcr s ILE 50 Ca 0.44 -1.37 0.07 0.00 -0.26 0.00 0.00 60.65 59.53 3kcr s ILE 50 Cb 0.20 -2.15 -0.04 0.00 1.25 0.00 0.00 42.46 41.73 3kcr s ILE 50 CO 0.35 0.24 -0.18 -1.81 0.24 0.00 0.00 174.94 173.78 3kcr s ASP 51 N -1.69 2.28 -0.25 4.36 1.11 -1.26 -4.83 116.67 116.39 3kcr s ASP 51 Ca 0.15 -0.72 -0.11 0.00 0.18 0.00 0.00 52.55 52.06 3kcr s ASP 51 Cb -0.10 -0.11 -0.05 0.00 1.07 0.00 0.00 42.92 43.73 3kcr s ASP 51 CO 0.06 -0.02 0.17 0.00 1.18 0.00 0.00 175.17 176.57 3kcr s ALA 52 N -1.49 3.60 0.11 5.23 0.00 -1.26 -4.00 121.76 123.95 3kcr s ALA 52 Ca 0.06 -0.91 -0.14 0.00 0.00 0.00 0.00 51.96 50.97 3kcr s ALA 52 Cb -0.08 -2.36 -0.07 0.00 0.00 0.00 0.00 23.12 20.61 3kcr s ALA 52 CO 0.04 -0.25 1.45 0.00 0.00 0.00 0.00 175.76 176.99 3kcr h ARG 53 N 7.65 0.75 -3.23 0.00 -0.00 -1.86 -3.32 114.38 114.37 3kcr h ARG 53 Ca -0.37 -0.38 -0.16 0.00 -0.50 0.00 0.00 59.98 58.56 3kcr h ARG 53 Cb 1.17 0.00 -0.25 0.00 0.00 0.00 0.00 29.97 30.90 3kcr h ARG 53 CO 0.64 1.00 -0.45 0.21 0.00 0.00 0.00 179.97 181.37 3kcr s LYS 54 N -4.44 0.32 0.00 0.04 2.47 -1.24 -4.71 119.74 112.18 3kcr s LYS 54 Ca -0.12 0.18 0.00 0.00 -1.56 0.00 0.00 55.97 54.47 3kcr s LYS 54 Cb 0.09 0.15 0.00 0.00 -1.46 0.00 0.00 37.83 36.61 3kcr s LYS 54 CO 0.84 -0.05 0.00 0.43 0.16 0.00 0.00 175.35 176.72 3kcr n SER 55 N 2.64 0.00 -2.63 1.43 7.64 -1.03 -3.77 113.62 117.90 3kcr n SER 55 Ca -0.15 0.00 -0.10 0.00 1.01 0.00 0.00 58.87 59.63 3kcr n SER 55 Cb 0.58 0.00 0.05 0.00 -1.01 0.00 0.00 64.21 63.83 3kcr n SER 55 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 3kcr n ASP 56 N 0.26 -4.18 -1.26 6.43 9.92 -1.26 -4.91 116.55 121.55 3kcr n ASP 56 Ca 0.00 -0.45 -0.04 0.00 -0.53 0.00 0.00 54.79 53.77 3kcr n ASP 56 Cb 0.00 -3.57 0.21 0.00 -0.64 0.00 0.00 41.12 37.12 3kcr n ASP 56 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3kcr n GLN 57 N -2.75 2.16 -4.07 -1.24 6.02 -1.25 -4.94 117.38 111.32 3kcr n GLN 57 Ca -0.09 -3.10 -0.17 0.00 -0.01 0.00 0.00 57.00 53.64 3kcr n GLN 57 Cb 0.59 -1.88 -0.15 0.00 1.02 0.00 0.00 30.24 29.82 3kcr n GLN 57 CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 177.06 177.26 3kcr s ASN 58 N -2.23 0.59 0.90 1.08 2.47 -1.26 -4.11 114.94 112.38 3kcr s ASN 58 Ca 0.46 -0.07 -0.16 0.00 0.42 0.00 0.00 52.86 53.51 3kcr s ASN 58 Cb 0.40 -0.21 -0.14 0.00 -1.45 0.00 0.00 41.25 39.86 3kcr s ASN 58 CO 0.03 -0.02 -0.72 1.33 -3.72 0.00 0.00 177.10 174.00 3kcr n VAL 59 N 3.61 0.00 -4.17 -5.21 0.24 -1.26 -4.95 118.33 106.59 3kcr n VAL 59 Ca -0.21 -0.46 -0.11 0.00 -2.04 0.00 0.00 64.34 61.53 3kcr n VAL 59 Cb 0.54 0.00 -0.10 0.00 -1.47 0.00 0.00 33.84 32.81 3kcr n VAL 59 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3kcr s ARG 60 N -1.80 0.86 0.00 7.34 0.52 -1.26 -5.03 118.95 119.57 3kcr s ARG 60 Ca 0.37 -1.36 0.00 0.00 -0.52 0.00 0.00 55.73 54.22 3kcr s ARG 60 Cb -0.17 -0.17 0.00 0.00 0.52 0.00 0.00 34.95 35.13 3kcr s ARG 60 CO 0.75 -0.05 0.00 0.41 0.02 0.00 0.00 175.30 176.44 3kcr n GLY 61 N -0.06 1.68 3.64 -3.53 0.00 -1.23 -4.45 105.19 101.23 3kcr n GLY 61 Ca -0.11 -0.66 -0.09 0.00 0.00 0.00 0.00 46.02 45.15 3kcr n GLY 61 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kcr s ALA 62 N -1.00 -1.91 0.05 4.61 0.00 -1.25 -4.21 121.76 118.04 3kcr s ALA 62 Ca 0.00 2.16 0.02 0.00 0.00 0.00 0.00 51.96 54.14 3kcr s ALA 62 Cb 0.00 -1.37 -0.03 0.00 0.00 0.00 0.00 23.12 21.72 3kcr s ALA 62 CO 0.00 -0.34 -0.07 -0.08 0.00 0.00 0.00 175.76 175.27 3kcr s THR 63 N 0.89 0.51 -0.13 0.00 -1.32 -1.26 -4.87 115.64 109.47 3kcr s THR 63 Ca -0.04 -1.16 -0.28 0.00 -1.21 0.00 0.00 61.69 58.99 3kcr s THR 63 Cb -0.05 -0.70 -0.01 0.00 -1.51 0.00 0.00 72.50 70.23 3kcr s THR 63 CO -0.09 -0.45 0.97 -0.69 -2.21 0.00 0.00 174.62 172.14 3kcr s VAL 64 N -1.66 4.80 -0.15 5.08 1.01 -1.05 -4.18 120.40 124.25 3kcr s VAL 64 Ca -0.08 1.94 -0.13 0.00 0.00 0.00 0.00 61.98 63.71 3kcr s VAL 64 Cb -0.08 -4.27 -0.05 0.00 0.00 0.00 0.00 36.38 31.98 3kcr s VAL 64 CO -0.00 -0.01 0.27 -0.76 0.00 0.00 0.00 175.10 174.60 3kcr s LEU 65 N 2.16 4.27 0.00 3.92 1.43 -1.26 -4.79 118.68 124.41 3kcr s LEU 65 Ca 0.45 0.50 0.19 0.00 -1.03 0.00 0.00 54.13 54.25 3kcr s LEU 65 Cb -0.17 -2.33 1.03 0.00 0.03 0.00 0.00 46.19 44.74 3kcr s LEU 65 CO 0.15 0.15 1.59 -0.81 0.23 0.00 0.00 176.35 177.66 3kcr n PRO 66 N 3.33 0.37 -2.72 1.29 -0.04 -1.26 -3.62 135.00 132.35 3kcr n PRO 66 Ca -0.13 0.08 -0.05 0.00 -0.04 0.00 0.00 63.50 63.35 3kcr n PRO 66 Cb 0.52 -1.50 0.07 0.00 -0.04 0.00 0.00 33.50 32.55 3kcr n PRO 66 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 3kcr n HIS 67 N -1.21 0.11 0.00 0.54 8.25 -1.26 -5.01 115.22 116.64 3kcr n HIS 67 Ca 0.11 -2.31 0.00 0.00 -0.26 0.00 0.00 57.72 55.26 3kcr n HIS 67 Cb 0.13 0.28 0.00 0.00 1.12 0.00 0.00 29.99 31.52 3kcr n HIS 67 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kcr n GLY 68 N -0.51 -1.58 0.00 -1.41 0.00 -1.24 -4.88 105.19 95.57 3kcr n GLY 68 Ca 0.03 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.51 3kcr n GLY 68 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3kcr n THR 69 N -1.81 0.00 0.00 2.61 -1.04 -1.22 -4.59 114.28 108.22 3kcr n THR 69 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 3kcr n THR 69 Cb 0.00 -0.44 0.00 0.00 -1.82 0.00 0.00 70.33 68.07 3kcr n THR 69 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3kcr n GLY 70 N 1.64 5.25 2.88 3.41 0.00 -1.26 -1.74 105.19 115.37 3kcr n GLY 70 Ca 0.00 -0.98 -0.42 0.00 0.00 0.00 0.00 46.02 44.61 3kcr n GLY 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kcr n ARG 71 N 0.00 2.65 -3.36 1.61 1.74 -1.26 -3.08 116.66 114.96 3kcr n ARG 71 Ca 0.00 -2.54 -0.17 0.00 -0.77 0.00 0.00 57.85 54.36 3kcr n ARG 71 Cb 0.00 -3.26 0.08 0.00 -1.02 0.00 0.00 32.46 28.26 3kcr n ARG 71 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 3kcr n SER 72 N 6.69 -3.27 -1.23 0.55 7.64 -1.26 -4.66 113.62 118.09 3kcr n SER 72 Ca 0.51 -0.54 0.00 0.00 1.01 0.00 0.00 58.87 59.85 3kcr n SER 72 Cb 0.40 -4.68 0.00 0.00 -1.01 0.00 0.00 64.21 58.92 3kcr n SER 72 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55 3kcr n VAL 73 N -4.14 -6.48 -3.31 0.44 0.31 -1.25 -4.92 118.33 98.98 3kcr n VAL 73 Ca -0.18 1.30 -0.45 0.00 -0.01 0.00 0.00 64.34 65.00 3kcr n VAL 73 Cb 0.62 -3.62 -0.06 0.00 -0.91 0.00 0.00 33.84 29.87 3kcr n VAL 73 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 3kcr s ARG 74 N -1.91 3.01 -0.03 5.55 0.52 -1.26 -4.83 118.95 119.99 3kcr s ARG 74 Ca 0.00 -1.39 -0.00 0.00 -0.52 0.00 0.00 55.73 53.82 3kcr s ARG 74 Cb 0.00 -4.19 0.03 0.00 0.52 0.00 0.00 34.95 31.31 3kcr s ARG 74 CO 0.00 -1.18 0.02 0.54 0.02 0.00 0.00 175.30 174.70 3kcr s VAL 75 N 1.85 0.06 -0.04 3.52 0.11 -1.26 -3.70 120.40 120.94 3kcr s VAL 75 Ca 0.06 0.19 0.03 0.00 -2.93 0.00 0.00 61.98 59.33 3kcr s VAL 75 Cb -0.25 -0.20 0.00 0.00 -1.53 0.00 0.00 36.38 34.40 3kcr s VAL 75 CO 0.06 0.14 -0.12 0.00 -3.33 0.00 0.00 175.10 171.85 3kcr s ALA 76 N 1.31 1.14 -0.32 1.54 0.00 -1.26 -3.57 121.76 120.60 3kcr s ALA 76 Ca -0.06 -0.46 -0.10 0.00 0.00 0.00 0.00 51.96 51.34 3kcr s ALA 76 Cb -0.13 -0.42 -0.00 0.00 0.00 0.00 0.00 23.12 22.57 3kcr s ALA 76 CO -0.03 0.18 0.16 0.08 0.00 0.00 0.00 175.76 176.16 3kcr s VAL 77 N 0.21 4.61 -0.46 0.00 1.01 -1.21 -2.43 120.40 122.13 3kcr s VAL 77 Ca -0.05 -0.47 -0.25 0.00 0.00 0.00 0.00 61.98 61.22 3kcr s VAL 77 Cb -0.11 -3.38 0.03 0.00 0.00 0.00 0.00 36.38 32.93 3kcr s VAL 77 CO 0.01 0.03 0.89 0.12 0.00 0.00 0.00 175.10 176.16 3kcr s PHE 78 N 1.61 2.93 0.30 5.22 5.36 -0.76 -2.78 117.98 129.87 3kcr s PHE 78 Ca 0.04 0.31 0.07 0.00 -0.96 0.00 0.00 56.93 56.39 3kcr s PHE 78 Cb -0.17 -3.90 -0.03 0.00 -0.34 0.00 0.00 43.02 38.58 3kcr s PHE 78 CO 0.06 -1.08 0.31 -0.08 -1.46 0.00 0.00 175.22 172.97 3kcr s THR 79 N 3.65 4.11 0.00 0.12 -1.32 -1.26 -1.22 115.64 119.72 3kcr s THR 79 Ca 0.35 -1.26 0.00 0.00 -1.21 0.00 0.00 61.69 59.57 3kcr s THR 79 Cb -0.11 -3.37 0.00 0.00 -1.51 0.00 0.00 72.50 67.51 3kcr s THR 79 CO 0.25 -0.24 0.00 1.67 -2.21 0.00 0.00 174.62 174.09 3kcr n GLN 80 N -1.37 0.00 -0.79 7.08 7.27 -1.26 -4.86 117.38 123.45 3kcr n GLN 80 Ca -0.04 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.03 3kcr n GLN 80 Cb 0.59 0.00 0.00 0.00 2.41 0.00 0.00 30.24 33.24 3kcr n GLN 80 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 3kcr n GLY 81 N -0.25 0.87 3.82 1.69 0.00 -1.26 -4.68 105.19 105.37 3kcr n GLY 81 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.97 3kcr n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kcr s ALA 82 N -3.42 -1.31 0.47 4.61 0.00 -1.26 -5.16 121.76 115.70 3kcr s ALA 82 Ca 0.00 -0.31 -0.24 0.00 0.00 0.00 0.00 51.96 51.41 3kcr s ALA 82 Cb 0.00 0.72 -0.07 0.00 0.00 0.00 0.00 23.12 23.77 3kcr s ALA 82 CO 0.00 -1.03 1.32 -0.80 0.00 0.00 0.00 175.76 175.25 3kcr s ASN 83 N -3.09 5.83 0.18 0.00 0.01 -1.26 -4.97 114.94 111.64 3kcr s ASN 83 Ca 0.15 2.68 -0.08 0.00 -0.71 0.00 0.00 52.86 54.91 3kcr s ASN 83 Cb -0.04 -2.63 0.08 0.00 0.41 0.00 0.00 41.25 39.07 3kcr s ASN 83 CO 0.06 -1.18 1.59 0.00 -1.51 0.00 0.00 177.10 176.06 3kcr h ALA 84 N 2.07 0.77 0.00 0.60 0.00 -1.98 -3.36 119.26 117.35 3kcr h ALA 84 Ca -0.50 -0.38 -0.06 0.00 0.00 0.00 0.00 54.91 53.97 3kcr h ALA 84 Cb 1.27 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 3kcr h ALA 84 CO 0.60 0.66 -0.30 0.93 0.00 0.00 0.00 179.25 181.14 3kcr h GLU 85 N 0.80 0.00 0.00 0.00 4.39 -1.97 -3.06 114.58 114.74 3kcr h GLU 85 Ca 0.11 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.73 3kcr h GLU 85 Cb 0.76 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.40 3kcr h GLU 85 CO 0.06 0.30 -0.35 0.00 -1.16 0.00 0.00 179.01 177.85 3kcr h ALA 86 N 1.70 1.37 -0.23 3.43 0.00 -1.99 -3.16 119.26 120.39 3kcr h ALA 86 Ca -0.00 -0.32 -0.16 0.00 0.00 0.00 0.00 54.91 54.43 3kcr h ALA 86 Cb 0.82 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 3kcr h ALA 86 CO 0.04 0.44 -0.51 0.00 0.00 0.00 0.00 179.25 179.21 3kcr h ALA 87 N 1.65 0.67 -0.34 0.00 0.00 -1.77 -2.73 119.26 116.74 3kcr h ALA 87 Ca -0.00 -0.50 -0.05 0.00 0.00 0.00 0.00 54.91 54.36 3kcr h ALA 87 Cb 0.64 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 3kcr h ALA 87 CO 0.05 0.68 0.00 0.87 0.00 0.00 0.00 179.25 180.85 3kcr h LYS 88 N 0.51 0.53 0.04 0.00 1.57 -1.71 -1.42 116.57 116.07 3kcr h LYS 88 Ca 0.02 -0.11 -0.21 0.00 -1.87 0.00 0.00 60.65 58.48 3kcr h LYS 88 Cb 1.07 -0.08 0.02 0.00 0.08 0.00 0.00 32.23 33.32 3kcr h LYS 88 CO 0.10 0.55 -0.84 0.00 -0.57 0.00 0.00 179.45 178.70 3kcr h ALA 89 N 1.50 0.05 -0.26 3.86 0.00 -1.70 -3.36 119.26 119.35 3kcr h ALA 89 Ca 0.11 -0.65 -0.14 0.00 0.00 0.00 0.00 54.91 54.23 3kcr h ALA 89 Cb 0.33 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 3kcr h ALA 89 CO 0.01 0.49 -0.42 0.00 0.00 0.00 0.00 179.25 179.33 3kcr h ALA 90 N 0.30 0.77 0.00 0.00 0.00 -1.13 -3.45 119.26 115.75 3kcr h ALA 90 Ca -0.11 -0.45 0.00 0.00 0.00 0.00 0.00 54.91 54.34 3kcr h ALA 90 Cb 1.54 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.22 3kcr h ALA 90 CO 0.16 0.66 0.00 0.41 0.00 0.00 0.00 179.25 180.48 3kcr n GLY 91 N 0.05 1.67 0.00 0.00 0.00 -0.57 -4.76 105.19 101.57 3kcr n GLY 91 Ca -0.02 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.16 3kcr n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kcr n ALA 92 N 0.00 0.00 -0.07 4.61 0.00 -1.22 -2.56 120.51 121.26 3kcr n ALA 92 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.33 3kcr n ALA 92 Cb 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.40 3kcr n ALA 92 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3kcr h GLU 93 N 0.00 0.39 -4.94 0.00 4.81 -1.85 -3.39 114.58 109.60 3kcr h GLU 93 Ca 0.00 -0.13 -0.60 0.00 -0.13 0.00 0.00 59.36 58.51 3kcr h GLU 93 Cb 0.00 -0.03 -0.33 0.00 0.63 0.00 0.00 28.75 29.02 3kcr h GLU 93 CO 0.00 0.59 -0.85 -0.51 -0.73 0.00 0.00 179.01 177.51 3kcr s LEU 94 N -9.47 1.86 -0.21 1.64 1.43 -1.23 -5.03 118.68 107.68 3kcr s LEU 94 Ca -0.14 -0.43 0.01 0.00 -1.03 0.00 0.00 54.13 52.54 3kcr s LEU 94 Cb 0.07 -1.11 0.05 0.00 0.03 0.00 0.00 46.19 45.22 3kcr s LEU 94 CO 0.74 0.10 -0.08 -0.69 0.23 0.00 0.00 176.35 176.64 3kcr s VAL 95 N 0.50 1.55 -0.26 -1.59 1.01 -1.26 -3.33 120.40 117.03 3kcr s VAL 95 Ca -0.17 -1.03 -0.15 0.00 0.00 0.00 0.00 61.98 60.63 3kcr s VAL 95 Cb -0.17 -1.69 0.07 0.00 0.00 0.00 0.00 36.38 34.59 3kcr s VAL 95 CO 0.06 0.09 0.64 -0.83 0.00 0.00 0.00 175.10 175.06 3kcr s GLY 96 N 1.42 -0.57 -0.00 4.51 0.00 -1.12 -4.84 107.32 106.72 3kcr s GLY 96 Ca -0.02 2.22 0.10 0.00 0.00 0.00 0.00 44.72 47.02 3kcr s GLY 96 CO -0.08 2.21 0.36 -0.13 0.00 0.00 0.00 173.10 175.47 3kcr n MET 97 N 4.16 3.06 0.00 2.90 1.56 -1.22 -3.62 117.12 123.96 3kcr n MET 97 Ca -0.20 -0.02 0.12 0.00 -0.27 0.00 0.00 57.70 57.33 3kcr n MET 97 Cb 0.58 -1.01 0.16 0.00 2.15 0.00 0.00 33.22 35.10 3kcr n MET 97 CO 0.00 0.00 0.00 0.39 -0.73 0.00 0.00 175.97 175.63 3kcr n GLU 98 N -1.36 2.00 0.09 2.12 1.02 -1.26 -4.32 120.64 118.93 3kcr n GLU 98 Ca 0.01 -1.59 -0.14 0.00 -0.02 0.00 0.00 57.16 55.42 3kcr n GLU 98 Cb 0.17 -1.47 -0.09 0.00 -0.02 0.00 0.00 31.44 30.04 3kcr n GLU 98 CO 0.00 0.00 0.00 -0.44 1.18 0.00 0.00 177.13 177.87 3kcr h ASP 99 N 3.87 0.47 -0.39 1.62 3.32 -2.00 -3.40 116.42 119.91 3kcr h ASP 99 Ca 0.00 -0.44 0.00 0.00 0.02 0.00 0.00 57.03 56.61 3kcr h ASP 99 Cb 0.87 -0.15 0.00 0.00 0.22 0.00 0.00 39.33 40.27 3kcr h ASP 99 CO 0.00 1.28 0.00 0.18 -1.72 0.00 0.00 179.24 178.98 3kcr n LEU 100 N -3.65 3.44 0.33 1.55 4.77 -1.26 -4.64 117.00 117.55 3kcr n LEU 100 Ca -0.07 -1.48 -0.17 0.00 -0.03 0.00 0.00 56.01 54.25 3kcr n LEU 100 Cb 0.92 -0.25 -0.09 0.00 -2.33 0.00 0.00 43.42 41.67 3kcr n LEU 100 CO 0.52 0.74 0.66 0.00 -1.33 0.00 0.00 177.39 177.98 3kcr h ALA 101 N 4.52 -0.79 -0.62 -1.18 0.00 -1.88 -1.15 119.26 118.15 3kcr h ALA 101 Ca 0.00 -0.18 0.09 0.00 0.00 0.00 0.00 54.91 54.82 3kcr h ALA 101 Cb 0.98 0.31 -0.11 0.00 0.00 0.00 0.00 17.79 18.97 3kcr h ALA 101 CO 0.00 -0.93 -0.47 0.38 0.00 0.00 0.00 179.25 178.23 3kcr h ASP 102 N -0.82 -1.62 -0.93 0.00 3.04 -1.95 -1.74 116.42 112.41 3kcr h ASP 102 Ca -0.08 0.26 0.18 0.00 -3.24 0.00 0.00 57.03 54.15 3kcr h ASP 102 Cb 0.62 0.73 -0.11 0.00 -1.04 0.00 0.00 39.33 39.53 3kcr h ASP 102 CO 0.13 -0.33 0.52 1.56 -2.04 0.00 0.00 179.24 179.08 3kcr h GLN 103 N -0.22 0.64 -0.18 4.15 4.20 -1.81 -1.49 115.11 120.41 3kcr h GLN 103 Ca 0.17 -0.04 -0.00 0.00 0.06 0.00 0.00 58.65 58.84 3kcr h GLN 103 Cb 0.56 -0.14 -0.01 0.00 0.30 0.00 0.00 27.48 28.18 3kcr h GLN 103 CO -0.72 0.42 0.09 0.82 -0.67 0.00 0.00 178.83 178.78 3kcr h ILE 104 N 0.66 1.12 0.00 2.54 2.04 -0.91 0.37 117.51 123.32 3kcr h ILE 104 Ca 0.54 -0.32 0.00 0.00 1.00 0.00 0.00 64.86 66.07 3kcr h ILE 104 Cb 0.84 1.00 0.00 0.00 -0.74 0.00 0.00 36.82 37.92 3kcr h ILE 104 CO -0.40 0.11 0.00 0.29 0.00 0.00 0.00 178.15 178.15 3kcr n LYS 105 N -4.90 0.94 0.00 2.37 5.02 -0.68 -2.93 118.16 117.98 3kcr n LYS 105 Ca -0.04 0.00 -0.03 0.00 -2.02 0.00 0.00 58.31 56.22 3kcr n LYS 105 Cb 0.08 -1.20 -0.01 0.00 -0.02 0.00 0.00 35.03 33.89 3kcr n LYS 105 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 3kcr n LYS 106 N -0.70 0.17 0.00 1.97 0.00 -0.61 -4.82 118.16 114.18 3kcr n LYS 106 Ca 0.09 0.07 0.00 0.00 0.00 0.00 0.00 58.31 58.46 3kcr n LYS 106 Cb 0.04 -0.79 0.00 0.00 0.00 0.00 0.00 35.03 34.28 3kcr n LYS 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3kcr n GLY 107 N 2.83 1.42 3.48 3.14 0.00 0.13 -4.04 105.19 112.16 3kcr n GLY 107 Ca -0.05 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.67 3kcr n GLY 107 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kcr s GLU 108 N -0.17 1.94 -0.10 1.61 0.41 -1.17 -2.58 118.70 118.63 3kcr s GLU 108 Ca 0.00 -1.08 0.02 0.00 -0.41 0.00 0.00 54.97 53.50 3kcr s GLU 108 Cb 0.00 -2.16 0.01 0.00 -1.78 0.00 0.00 34.13 30.21 3kcr s GLU 108 CO 0.00 0.51 -0.15 1.41 -0.49 0.00 0.00 175.26 176.54 3kcr s MET 109 N -1.81 2.16 -0.32 1.61 -2.45 -1.25 -4.59 119.30 112.64 3kcr s MET 109 Ca 0.17 -0.54 0.09 0.00 -1.25 0.00 0.00 55.69 54.15 3kcr s MET 109 Cb -0.11 -1.83 0.61 0.00 1.25 0.00 0.00 34.83 34.75 3kcr s MET 109 CO 0.08 -0.05 1.65 0.09 1.05 0.00 0.00 175.02 177.84 3kcr n ASN 110 N 4.15 3.56 -3.81 1.11 3.02 -1.26 -4.95 115.26 117.08 3kcr n ASN 110 Ca -0.19 -3.49 -0.12 0.00 -0.03 0.00 0.00 54.58 50.75 3kcr n ASN 110 Cb 0.51 -0.70 -0.06 0.00 -0.61 0.00 0.00 39.78 38.92 3kcr n ASN 110 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 3kcr s PHE 111 N -3.14 0.79 0.00 3.10 0.08 -1.26 -5.14 117.98 112.41 3kcr s PHE 111 Ca 0.50 -1.07 0.00 0.00 0.12 0.00 0.00 56.93 56.48 3kcr s PHE 111 Cb 0.42 -0.09 0.00 0.00 -0.57 0.00 0.00 43.02 42.79 3kcr s PHE 111 CO 0.07 -0.95 0.00 -0.25 -0.10 0.00 0.00 175.22 173.99 3kcr n ASP 112 N -0.68 0.00 -4.50 1.36 10.43 -1.26 -4.97 116.55 116.92 3kcr n ASP 112 Ca 0.00 0.00 -0.43 0.00 2.57 0.00 0.00 54.79 56.93 3kcr n ASP 112 Cb 0.63 0.00 -0.07 0.00 1.84 0.00 0.00 41.12 43.51 3kcr n ASP 112 CO 0.00 0.00 0.00 0.68 -1.07 0.00 0.00 177.20 176.81 3kcr s VAL 113 N 0.54 4.91 -0.37 2.53 -7.23 -1.24 -4.89 120.40 114.64 3kcr s VAL 113 Ca 0.00 -0.06 -0.20 0.00 -1.81 0.00 0.00 61.98 59.90 3kcr s VAL 113 Cb 0.00 -4.16 0.01 0.00 0.56 0.00 0.00 36.38 32.78 3kcr s VAL 113 CO 0.00 -0.56 0.63 -0.69 -0.31 0.00 0.00 175.10 174.17 3kcr s VAL 114 N 2.61 4.88 -0.08 1.32 1.01 -1.26 -4.14 120.40 124.74 3kcr s VAL 114 Ca 0.19 0.47 -0.14 0.00 0.00 0.00 0.00 61.98 62.50 3kcr s VAL 114 Cb -0.15 -4.10 -0.05 0.00 0.00 0.00 0.00 36.38 32.08 3kcr s VAL 114 CO 0.17 -0.37 0.36 -0.51 0.00 0.00 0.00 175.10 174.75 3kcr s ILE 115 N 2.72 5.19 0.26 2.22 1.10 -1.02 -4.94 121.20 126.73 3kcr s ILE 115 Ca 0.24 0.71 0.09 0.00 -0.51 0.00 0.00 60.65 61.18 3kcr s ILE 115 Cb -0.14 -3.67 -0.05 0.00 0.15 0.00 0.00 42.46 38.74 3kcr s ILE 115 CO 0.16 0.48 -0.15 0.00 -2.11 0.00 0.00 174.94 173.32 3kcr s ALA 116 N -0.30 2.44 0.72 1.50 0.00 -1.26 -1.82 121.76 123.04 3kcr s ALA 116 Ca 0.21 -1.83 -0.11 0.00 0.00 0.00 0.00 51.96 50.23 3kcr s ALA 116 Cb -0.15 -0.11 0.02 0.00 0.00 0.00 0.00 23.12 22.89 3kcr s ALA 116 CO 0.09 0.13 1.08 -1.54 0.00 0.00 0.00 175.76 175.52 3kcr s SER 117 N -3.44 5.28 0.00 0.00 1.04 -0.36 -4.84 113.70 111.38 3kcr s SER 117 Ca 0.27 1.28 0.24 0.00 0.48 0.00 0.00 55.95 58.23 3kcr s SER 117 Cb -0.01 -2.11 1.10 0.00 0.10 0.00 0.00 66.02 65.10 3kcr s SER 117 CO 0.12 -1.46 1.79 -0.81 0.98 0.00 0.00 173.24 173.85 3kcr n PRO 118 N -3.11 0.12 -0.07 4.02 -0.04 -1.26 -2.23 135.00 132.43 3kcr n PRO 118 Ca 0.07 0.08 -0.13 0.00 -0.04 0.00 0.00 63.50 63.47 3kcr n PRO 118 Cb 0.56 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.40 3kcr n PRO 118 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 3kcr h ASP 119 N 0.00 0.00 0.76 3.54 5.19 -1.93 -3.41 116.42 120.57 3kcr h ASP 119 Ca 0.00 -0.93 -0.04 0.00 -0.62 0.00 0.00 57.03 55.45 3kcr h ASP 119 Cb 0.35 0.00 0.01 0.00 0.18 0.00 0.00 39.33 39.87 3kcr h ASP 119 CO 0.00 0.99 -0.36 0.00 -3.12 0.00 0.00 179.24 176.75 3kcr h ALA 120 N -0.07 -1.01 -0.33 3.45 0.00 -1.75 -3.23 119.26 116.30 3kcr h ALA 120 Ca -0.01 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.67 3kcr h ALA 120 Cb 0.96 0.39 -0.02 0.00 0.00 0.00 0.00 17.79 19.12 3kcr h ALA 120 CO -0.01 -1.06 0.21 0.00 0.00 0.00 0.00 179.25 178.39 3kcr h MET 121 N -1.03 0.44 -0.39 0.00 -0.00 -1.77 -0.01 114.93 112.17 3kcr h MET 121 Ca -0.10 -0.03 -0.09 0.00 -0.00 0.00 0.00 59.70 59.47 3kcr h MET 121 Cb 0.78 -0.10 -0.02 0.00 -0.00 0.00 0.00 31.60 32.27 3kcr h MET 121 CO 0.17 0.31 -0.14 0.00 -0.00 0.00 0.00 176.91 177.24 3kcr h ARG 122 N 0.46 0.70 0.00 -0.10 2.47 -1.79 -3.32 114.38 112.80 3kcr h ARG 122 Ca 0.12 -0.24 -0.00 0.00 -1.26 0.00 0.00 59.98 58.60 3kcr h ARG 122 Cb -0.03 -0.06 0.00 0.00 -1.65 0.00 0.00 29.97 28.24 3kcr h ARG 122 CO -0.02 0.81 -0.00 0.28 0.56 0.00 0.00 179.97 181.60 3kcr h VAL 123 N 0.63 0.00 0.00 2.04 2.07 -1.39 -3.44 116.25 116.16 3kcr h VAL 123 Ca 0.10 -0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.61 3kcr h VAL 123 Cb 0.60 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.37 3kcr h VAL 123 CO 0.04 0.00 -0.10 0.58 0.02 0.00 0.00 177.57 178.11 3kcr h VAL 124 N -0.01 0.81 -0.07 2.57 2.07 -1.14 -3.39 116.25 117.09 3kcr h VAL 124 Ca -0.00 -1.63 0.00 0.00 0.82 0.00 0.00 66.70 65.89 3kcr h VAL 124 Cb 0.00 1.55 0.00 0.00 -1.52 0.00 0.00 31.29 31.32 3kcr h VAL 124 CO 0.00 0.27 0.00 0.61 0.02 0.00 0.00 177.57 178.47 3kcr n GLY 125 N 1.68 0.87 0.37 2.17 0.00 -1.25 -4.08 105.19 104.96 3kcr n GLY 125 Ca -0.06 -0.64 -0.01 0.00 0.00 0.00 0.00 46.02 45.31 3kcr n GLY 125 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 3kcr h GLN 126 N 4.18 1.25 -6.29 1.61 5.75 -1.76 -3.10 115.11 116.75 3kcr h GLN 126 Ca 0.00 -0.08 -0.27 0.00 -0.15 0.00 0.00 58.65 58.16 3kcr h GLN 126 Cb 0.89 -0.28 0.15 0.00 1.07 0.00 0.00 27.48 29.31 3kcr h GLN 126 CO 0.00 0.83 -0.27 1.28 -2.65 0.00 0.00 178.83 178.01 3kcr n LEU 127 N -4.41 -1.16 -2.60 -2.39 4.77 -1.26 -4.96 117.00 104.98 3kcr n LEU 127 Ca 0.12 -0.48 -0.03 0.00 -0.03 0.00 0.00 56.01 55.59 3kcr n LEU 127 Cb 0.06 -0.84 -0.03 0.00 -2.33 0.00 0.00 43.42 40.28 3kcr n LEU 127 CO 0.36 -3.56 0.62 0.61 -1.33 0.00 0.00 177.39 174.09 3kcr n GLY 128 N 2.27 -0.95 0.00 -0.72 0.00 -1.26 -4.71 105.19 99.81 3kcr n GLY 128 Ca 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.09 3kcr n GLY 128 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kcr n GLN 129 N -0.49 2.47 -0.07 1.61 10.64 -1.26 -4.51 117.38 125.77 3kcr n GLN 129 Ca -0.29 0.00 0.03 0.00 -1.83 0.00 0.00 57.00 54.91 3kcr n GLN 129 Cb 0.62 -0.61 0.07 0.00 -0.86 0.00 0.00 30.24 29.46 3kcr n GLN 129 CO 0.00 0.00 0.00 1.33 -1.83 0.00 0.00 177.06 176.56 3kcr n VAL 130 N -0.63 0.72 -4.41 -0.39 0.24 -1.26 -4.99 118.33 107.61 3kcr n VAL 130 Ca 0.00 -0.86 -0.22 0.00 -2.04 0.00 0.00 64.34 61.22 3kcr n VAL 130 Cb 0.07 0.67 -0.10 0.00 -1.47 0.00 0.00 33.84 33.01 3kcr n VAL 130 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 3kcr s LEU 131 N -0.87 2.56 0.00 1.34 2.96 -1.21 -1.88 118.68 121.57 3kcr s LEU 131 Ca 0.11 -1.00 0.00 0.00 -0.22 0.00 0.00 54.13 53.02 3kcr s LEU 131 Cb 0.06 -0.94 0.00 0.00 0.50 0.00 0.00 46.19 45.82 3kcr s LEU 131 CO 0.09 -0.03 0.00 0.61 -1.32 0.00 0.00 176.35 175.69 3kcr n GLY 132 N -0.40 5.39 0.00 7.98 0.00 -1.07 -4.29 105.19 112.81 3kcr n GLY 132 Ca -0.07 -1.30 0.13 0.00 0.00 0.00 0.00 46.02 44.78 3kcr n GLY 132 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kcr n PRO 133 N 0.00 0.26 -3.75 1.61 -0.04 -1.22 -4.65 135.00 127.20 3kcr n PRO 133 Ca 0.00 0.03 -0.13 0.00 -0.04 0.00 0.00 63.50 63.36 3kcr n PRO 133 Cb 0.00 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 31.82 3kcr n PRO 133 CO 0.00 0.00 0.00 -0.98 -0.04 0.00 0.00 175.50 174.48 3kcr s ARG 134 N -2.72 0.14 0.00 0.54 1.70 -1.24 -5.07 118.95 112.31 3kcr s ARG 134 Ca 0.21 0.39 0.00 0.00 -0.47 0.00 0.00 55.73 55.87 3kcr s ARG 134 Cb 0.18 -0.12 0.00 0.00 -0.57 0.00 0.00 34.95 34.44 3kcr s ARG 134 CO 0.44 -0.14 0.00 0.41 -1.08 0.00 0.00 175.30 174.93 3kcr n GLY 135 N 4.01 3.86 0.82 3.88 0.00 -1.26 -3.92 105.19 112.58 3kcr n GLY 135 Ca -0.24 -0.23 0.02 0.00 0.00 0.00 0.00 46.02 45.57 3kcr n GLY 135 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 3kcr n LEU 136 N 0.00 3.35 -4.72 0.99 -0.00 -1.26 -4.82 117.00 110.54 3kcr n LEU 136 Ca 0.00 -3.75 -0.42 0.00 -0.00 0.00 0.00 56.01 51.84 3kcr n LEU 136 Cb 0.00 -0.57 -0.01 0.00 -0.00 0.00 0.00 43.42 42.85 3kcr n LEU 136 CO 0.00 1.25 0.96 1.15 -0.00 0.00 0.00 177.39 180.76 3kcr n MET 137 N -1.12 2.27 -2.55 1.47 0.00 -1.17 -4.47 117.12 111.54 3kcr n MET 137 Ca 0.25 0.79 -0.37 0.00 0.00 0.00 0.00 57.70 58.37 3kcr n MET 137 Cb 0.85 -2.42 -0.04 0.00 0.00 0.00 0.00 33.22 31.61 3kcr n MET 137 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 175.97 174.72 3kcr s PRO 138 N -1.91 4.31 -0.04 3.17 0.04 -1.26 -4.99 135.00 134.32 3kcr s PRO 138 Ca 0.55 1.56 0.01 0.00 0.04 0.00 0.00 61.00 63.16 3kcr s PRO 138 Cb -0.55 -2.71 0.02 0.00 0.04 0.00 0.00 34.50 31.30 3kcr s PRO 138 CO 0.62 -0.02 -0.04 -0.80 0.04 0.00 0.00 177.00 176.81 3kcr s ASN 139 N -1.42 0.88 -0.02 6.66 -0.87 -1.26 -5.06 114.94 113.85 3kcr s ASN 139 Ca 0.54 -0.12 0.21 0.00 -1.57 0.00 0.00 52.86 51.92 3kcr s ASN 139 Cb -0.24 -0.42 -0.29 0.00 -0.02 0.00 0.00 41.25 40.28 3kcr s ASN 139 CO 0.30 -0.06 0.60 -0.81 -2.57 0.00 0.00 177.10 174.56 3kcr n PRO 140 N 4.06 0.50 0.00 -0.60 -0.04 -1.26 -3.07 135.00 134.59 3kcr n PRO 140 Ca -0.25 -0.13 0.14 0.00 -0.04 0.00 0.00 63.50 63.22 3kcr n PRO 140 Cb 0.51 -1.49 0.49 0.00 -0.04 0.00 0.00 33.50 32.97 3kcr n PRO 140 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 3kcr n LYS 141 N -1.98 1.47 -0.01 0.54 5.02 -1.26 -3.04 118.16 118.89 3kcr n LYS 141 Ca -0.01 -0.85 0.08 0.00 -2.02 0.00 0.00 58.31 55.51 3kcr n LYS 141 Cb 0.47 -1.48 -0.13 0.00 -0.02 0.00 0.00 35.03 33.87 3kcr n LYS 141 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3kcr n VAL 142 N -0.02 0.00 -0.83 -0.18 0.31 -1.25 -3.54 118.33 112.81 3kcr n VAL 142 Ca 0.17 -0.37 0.00 0.00 -0.01 0.00 0.00 64.34 64.13 3kcr n VAL 142 Cb 0.35 0.13 0.00 0.00 -0.91 0.00 0.00 33.84 33.41 3kcr n VAL 142 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3kcr n GLY 143 N 1.57 0.67 0.17 2.92 0.00 -1.17 -4.63 105.19 104.72 3kcr n GLY 143 Ca -0.03 -0.69 -0.10 0.00 0.00 0.00 0.00 46.02 45.20 3kcr n GLY 143 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3kcr h THR 144 N 0.00 1.21 -4.05 2.61 2.02 -1.81 -3.45 112.91 109.44 3kcr h THR 144 Ca 0.00 -0.70 -0.54 0.00 0.77 0.00 0.00 66.41 65.93 3kcr h THR 144 Cb 0.17 1.05 0.13 0.00 -1.74 0.00 0.00 68.15 67.76 3kcr h THR 144 CO 0.00 0.24 0.58 -0.69 0.37 0.00 0.00 175.52 176.02 3kcr s VAL 145 N -5.35 2.21 0.17 3.16 1.01 -1.26 -4.80 120.40 115.55 3kcr s VAL 145 Ca -0.13 0.15 -0.19 0.00 0.00 0.00 0.00 61.98 61.81 3kcr s VAL 145 Cb 0.09 -3.08 0.04 0.00 0.00 0.00 0.00 36.38 33.44 3kcr s VAL 145 CO 0.75 -0.00 0.54 0.28 0.00 0.00 0.00 175.10 176.66 3kcr s THR 146 N -1.35 0.02 0.00 3.92 -1.32 -1.26 -5.05 115.64 110.61 3kcr s THR 146 Ca 0.72 -0.48 0.00 0.00 -1.21 0.00 0.00 61.69 60.71 3kcr s THR 146 Cb -0.38 -1.32 0.00 0.00 -1.51 0.00 0.00 72.50 69.28 3kcr s THR 146 CO 0.45 -0.11 0.92 -0.81 -2.21 0.00 0.00 174.62 172.86 3kcr n PRO 147 N -0.34 2.48 -4.33 7.08 -0.04 -1.26 -4.66 135.00 133.93 3kcr n PRO 147 Ca -0.13 -1.35 -0.17 0.00 -0.04 0.00 0.00 63.50 61.81 3kcr n PRO 147 Cb 0.63 -0.96 -0.10 0.00 -0.04 0.00 0.00 33.50 33.03 3kcr n PRO 147 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 3kcr s ASN 148 N -0.85 1.73 -0.02 3.54 0.01 -1.26 -5.02 114.94 113.07 3kcr s ASN 148 Ca 0.00 -1.24 -0.00 0.00 -0.71 0.00 0.00 52.86 50.91 3kcr s ASN 148 Cb 0.00 0.03 -0.01 0.00 0.41 0.00 0.00 41.25 41.68 3kcr s ASN 148 CO 0.00 -0.55 -0.02 0.52 -1.51 0.00 0.00 177.10 175.55 3kcr n VAL 149 N -0.42 0.09 -0.05 1.60 0.31 -1.26 -4.12 118.33 114.48 3kcr n VAL 149 Ca -0.04 -0.03 -0.12 0.00 -0.01 0.00 0.00 64.34 64.14 3kcr n VAL 149 Cb 0.64 -0.86 -0.06 0.00 -0.91 0.00 0.00 33.84 32.65 3kcr n VAL 149 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kcr h ALA 150 N -0.02 0.20 -0.06 3.52 0.00 -1.99 -3.35 119.26 117.56 3kcr h ALA 150 Ca -0.04 -0.20 -0.15 0.00 0.00 0.00 0.00 54.91 54.53 3kcr h ALA 150 Cb 1.05 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.77 3kcr h ALA 150 CO -0.01 -0.09 -0.63 0.93 0.00 0.00 0.00 179.25 179.45 3kcr h GLU 151 N 0.01 0.22 -0.38 0.00 3.07 -2.01 -3.39 114.58 112.10 3kcr h GLU 151 Ca 0.04 -0.16 0.02 0.00 -0.50 0.00 0.00 59.36 58.76 3kcr h GLU 151 Cb 0.38 0.03 -0.03 0.00 -0.84 0.00 0.00 28.75 28.29 3kcr h GLU 151 CO 0.01 0.77 0.22 0.00 -1.40 0.00 0.00 179.01 178.61 3kcr h ALA 152 N 1.19 0.48 -0.39 3.43 0.00 -1.72 -3.25 119.26 119.00 3kcr h ALA 152 Ca -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3kcr h ALA 152 Cb 1.14 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.80 3kcr h ALA 152 CO 0.10 -0.12 0.25 -0.39 0.00 0.00 0.00 179.25 179.08 3kcr h VAL 153 N 0.45 1.11 -0.80 0.00 -1.51 -1.83 -3.13 116.25 110.54 3kcr h VAL 153 Ca 0.15 -0.22 0.19 0.00 -1.23 0.00 0.00 66.70 65.59 3kcr h VAL 153 Cb 0.01 0.56 -0.14 0.00 -2.13 0.00 0.00 31.29 29.59 3kcr h VAL 153 CO -0.07 0.11 -0.00 0.11 -1.23 0.00 0.00 177.57 176.48 3kcr h LYS 154 N 0.52 0.08 -0.71 5.19 1.57 -1.53 -3.25 116.57 118.45 3kcr h LYS 154 Ca 0.14 -0.01 0.03 0.00 -1.87 0.00 0.00 60.65 58.95 3kcr h LYS 154 Cb -0.04 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.21 3kcr h LYS 154 CO -0.03 0.06 0.44 -0.91 -0.57 0.00 0.00 179.45 178.44 3kcr h ASN 155 N 0.09 0.72 -0.02 0.86 2.35 -1.73 -0.78 115.58 117.06 3kcr h ASN 155 Ca 0.44 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 56.07 3kcr h ASN 155 Cb 0.79 -0.15 0.01 0.00 0.05 0.00 0.00 38.32 39.02 3kcr h ASN 155 CO -0.72 0.50 -0.47 0.00 -1.65 0.00 0.00 177.43 175.09 3kcr h ALA 156 N 1.31 0.09 -0.99 -0.83 0.00 -1.78 -2.59 119.26 114.47 3kcr h ALA 156 Ca 0.29 -0.52 0.08 0.00 0.00 0.00 0.00 54.91 54.76 3kcr h ALA 156 Cb 0.03 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 17.77 3kcr h ALA 156 CO -0.11 0.27 0.63 -0.22 0.00 0.00 0.00 179.25 179.82 3kcr h LYS 157 N -0.17 1.07 -0.13 0.00 1.63 -1.56 -2.26 116.57 115.16 3kcr h LYS 157 Ca -0.05 -0.06 -0.02 0.00 -0.85 0.00 0.00 60.65 59.67 3kcr h LYS 157 Cb 1.17 -0.24 -0.00 0.00 -0.60 0.00 0.00 32.23 32.55 3kcr h LYS 157 CO 0.09 0.71 0.01 0.00 -3.45 0.00 0.00 179.45 176.81 3kcr h ALA 158 N 1.47 0.17 0.00 5.00 0.00 -1.15 -3.46 119.26 121.30 3kcr h ALA 158 Ca 0.45 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3kcr h ALA 158 Cb 0.26 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.00 3kcr h ALA 158 CO -0.20 -0.15 0.00 0.41 0.00 0.00 0.00 179.25 179.31 3kcr n GLY 159 N -0.36 -1.69 3.86 0.00 0.00 -0.92 -4.59 105.19 101.49 3kcr n GLY 159 Ca -0.06 0.75 -0.36 0.00 0.00 0.00 0.00 46.02 46.35 3kcr n GLY 159 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kcr s GLN 160 N 0.00 3.71 -0.19 1.61 -0.21 -0.90 -2.53 119.66 121.16 3kcr s GLN 160 Ca 0.00 0.14 -0.01 0.00 0.02 0.00 0.00 55.36 55.52 3kcr s GLN 160 Cb 0.00 -3.14 0.01 0.00 1.00 0.00 0.00 33.01 30.88 3kcr s GLN 160 CO 0.00 0.68 -0.14 0.14 -2.12 0.00 0.00 175.29 173.84 3kcr s VAL 161 N -1.18 2.57 -0.20 1.09 -7.23 -1.26 -4.86 120.40 109.33 3kcr s VAL 161 Ca 0.25 -0.77 -0.18 0.00 -1.81 0.00 0.00 61.98 59.46 3kcr s VAL 161 Cb -0.14 -2.12 -0.03 0.00 0.56 0.00 0.00 36.38 34.65 3kcr s VAL 161 CO 0.13 0.50 0.52 -0.60 -0.31 0.00 0.00 175.10 175.34 3kcr s ARG 162 N 1.28 4.19 0.01 4.82 3.52 -1.26 -4.84 118.95 126.66 3kcr s ARG 162 Ca 0.04 0.41 0.01 0.00 -0.13 0.00 0.00 55.73 56.06 3kcr s ARG 162 Cb -0.14 -3.56 -0.01 0.00 -1.56 0.00 0.00 34.95 29.68 3kcr s ARG 162 CO -0.08 -0.15 -0.03 1.52 -0.81 0.00 0.00 175.30 175.76 3kcr s TYR 163 N 1.64 0.24 0.25 5.12 -0.85 -1.26 -2.81 117.35 119.67 3kcr s TYR 163 Ca 0.24 -0.19 -0.20 0.00 -0.52 0.00 0.00 57.07 56.40 3kcr s TYR 163 Cb -0.15 -0.15 0.07 0.00 0.38 0.00 0.00 41.96 42.10 3kcr s TYR 163 CO 0.10 -0.05 0.96 0.50 -1.52 0.00 0.00 175.55 175.53 3kcr s ARG 164 N -0.52 1.59 0.02 -3.49 3.52 -0.66 -4.90 118.95 114.50 3kcr s ARG 164 Ca -0.04 -1.02 -0.14 0.00 -0.13 0.00 0.00 55.73 54.40 3kcr s ARG 164 Cb -0.04 0.45 0.02 0.00 -1.56 0.00 0.00 34.95 33.82 3kcr s ARG 164 CO -0.00 -0.75 0.30 0.54 -0.81 0.00 0.00 175.30 174.58 3kcr s ASN 165 N -3.29 -0.14 0.00 -2.12 2.20 -1.23 -1.56 114.94 108.79 3kcr s ASN 165 Ca 0.20 -0.07 0.00 0.00 -0.94 0.00 0.00 52.86 52.04 3kcr s ASN 165 Cb -0.03 0.33 0.00 0.00 -2.00 0.00 0.00 41.25 39.54 3kcr s ASN 165 CO 0.07 -0.53 0.00 -0.90 -2.94 0.00 0.00 177.10 172.80 3kcr n ASP 166 N 0.93 0.00 -0.30 3.54 5.75 -1.26 -4.56 116.55 120.65 3kcr n ASP 166 Ca -0.20 0.00 -0.04 0.00 -0.01 0.00 0.00 54.79 54.54 3kcr n ASP 166 Cb 0.58 0.00 0.07 0.00 -1.03 0.00 0.00 41.12 40.74 3kcr n ASP 166 CO 0.00 0.00 0.00 0.11 -0.11 0.00 0.00 177.20 177.20 3kcr h LYS 167 N 0.00 1.13 -6.23 0.11 1.57 -1.93 -2.72 116.57 108.50 3kcr h LYS 167 Ca 0.00 -0.11 -0.48 0.00 -1.87 0.00 0.00 60.65 58.19 3kcr h LYS 167 Cb 0.00 -0.23 -0.02 0.00 0.08 0.00 0.00 32.23 32.06 3kcr h LYS 167 CO 0.00 0.81 -0.38 -0.80 -0.57 0.00 0.00 179.45 178.51 3kcr s ASN 168 N -6.08 5.30 -1.42 0.86 0.01 -1.26 -3.62 114.94 108.72 3kcr s ASN 168 Ca -0.13 -0.57 -0.10 0.00 -0.71 0.00 0.00 52.86 51.35 3kcr s ASN 168 Cb 0.16 -0.77 0.06 0.00 0.41 0.00 0.00 41.25 41.11 3kcr s ASN 168 CO 0.81 -0.55 2.33 0.61 -1.51 0.00 0.00 177.10 178.79 3kcr n GLY 169 N -1.54 4.64 3.62 0.66 0.00 -1.25 -4.77 105.19 106.55 3kcr n GLY 169 Ca 0.02 -1.80 -0.38 0.00 0.00 0.00 0.00 46.02 43.86 3kcr n GLY 169 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3kcr s ILE 170 N 1.30 5.30 -0.46 -0.61 1.10 -1.26 -3.39 121.20 123.19 3kcr s ILE 170 Ca 0.52 0.25 -0.08 0.00 -0.51 0.00 0.00 60.65 60.83 3kcr s ILE 170 Cb 0.15 -3.55 0.12 0.00 0.15 0.00 0.00 42.46 39.32 3kcr s ILE 170 CO -0.06 0.27 0.33 -0.63 -2.11 0.00 0.00 174.94 172.74 3kcr s ILE 171 N 1.54 4.11 -0.08 2.00 -1.09 0.49 -3.58 121.20 124.59 3kcr s ILE 171 Ca 0.09 -1.81 -0.23 0.00 -2.23 0.00 0.00 60.65 56.47 3kcr s ILE 171 Cb -0.15 -3.71 -0.03 0.00 -1.58 0.00 0.00 42.46 36.98 3kcr s ILE 171 CO 0.09 -0.76 0.71 -1.00 -1.23 0.00 0.00 174.94 172.74 3kcr s HIS 172 N 1.34 3.55 -0.14 3.97 3.76 -0.60 -0.49 115.29 126.68 3kcr s HIS 172 Ca 0.06 1.23 -0.06 0.00 -0.15 0.00 0.00 55.06 56.14 3kcr s HIS 172 Cb -0.26 -2.82 0.06 0.00 1.11 0.00 0.00 32.58 30.67 3kcr s HIS 172 CO -0.01 0.04 0.30 0.99 -0.85 0.00 0.00 174.74 175.21 3kcr s THR 173 N 0.98 -0.35 -0.33 1.30 2.01 0.26 -1.66 115.64 117.86 3kcr s THR 173 Ca 0.37 0.22 -0.29 0.00 0.31 0.00 0.00 61.69 62.30 3kcr s THR 173 Cb -0.18 -0.48 -0.01 0.00 0.01 0.00 0.00 72.50 71.84 3kcr s THR 173 CO 0.17 0.09 1.56 -0.89 -0.69 0.00 0.00 174.62 174.86 3kcr s THR 174 N 2.13 3.76 -0.08 -0.82 2.01 -1.12 -0.37 115.64 121.14 3kcr s THR 174 Ca -0.02 0.81 -0.05 0.00 0.31 0.00 0.00 61.69 62.73 3kcr s THR 174 Cb -0.11 -3.92 -0.27 0.00 0.01 0.00 0.00 72.50 68.21 3kcr s THR 174 CO -0.10 -0.51 0.54 0.40 -0.69 0.00 0.00 174.62 174.26 3kcr h ILE 175 N 6.42 0.79 0.00 1.82 1.08 -1.38 -3.42 117.51 122.82 3kcr h ILE 175 Ca -0.31 -2.48 0.00 0.00 -0.39 0.00 0.00 64.86 61.68 3kcr h ILE 175 Cb 1.13 2.60 0.00 0.00 -3.07 0.00 0.00 36.82 37.48 3kcr h ILE 175 CO 1.04 0.84 0.00 0.61 -0.69 0.00 0.00 178.15 179.95 3kcr n GLY 176 N 1.87 -0.72 3.98 5.37 0.00 -0.71 -3.44 105.19 111.54 3kcr n GLY 176 Ca -0.26 -1.18 -0.21 0.00 0.00 0.00 0.00 46.02 44.37 3kcr n GLY 176 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kcr s LYS 177 N -2.00 2.54 0.47 1.61 -2.85 -1.18 -0.62 119.74 117.73 3kcr s LYS 177 Ca 0.00 -0.84 0.27 0.00 -1.00 0.00 0.00 55.97 54.40 3kcr s LYS 177 Cb 0.00 -2.51 0.90 0.00 -2.06 0.00 0.00 37.83 34.16 3kcr s LYS 177 CO 0.00 -0.69 1.81 -0.39 0.10 0.00 0.00 175.35 176.18 3kcr h VAL 178 N 0.11 0.22 0.00 1.79 -1.51 -1.87 -3.07 116.25 111.92 3kcr h VAL 178 Ca -0.42 -0.93 0.00 0.00 -1.23 0.00 0.00 66.70 64.13 3kcr h VAL 178 Cb 1.29 1.77 0.00 0.00 -2.13 0.00 0.00 31.29 32.22 3kcr h VAL 178 CO 0.51 0.10 -0.20 0.47 -1.23 0.00 0.00 177.57 177.22 3kcr n ASP 179 N -3.19 0.67 -4.77 4.19 8.00 -1.26 -4.58 116.55 115.61 3kcr n ASP 179 Ca 0.01 0.40 -0.40 0.00 0.71 0.00 0.00 54.79 55.51 3kcr n ASP 179 Cb 0.43 -0.45 -0.02 0.00 -0.02 0.00 0.00 41.12 41.06 3kcr n ASP 179 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 3kcr s PHE 180 N -3.10 3.07 0.85 1.24 2.99 -1.16 -5.00 117.98 116.87 3kcr s PHE 180 Ca 0.10 1.45 -0.12 0.00 0.00 0.00 0.00 56.93 58.35 3kcr s PHE 180 Cb 0.14 -3.63 0.10 0.00 0.00 0.00 0.00 43.02 39.63 3kcr s PHE 180 CO 0.63 -1.74 1.16 -0.51 -0.00 0.00 0.00 175.22 174.76 3kcr s ASP 181 N -0.57 4.12 0.20 1.36 1.01 -1.26 -4.77 116.67 116.77 3kcr s ASP 181 Ca 0.50 0.86 -0.10 0.00 0.71 0.00 0.00 52.55 54.51 3kcr s ASP 181 Cb -0.38 -1.39 0.24 0.00 1.01 0.00 0.00 42.92 42.39 3kcr s ASP 181 CO 0.51 -2.15 1.76 0.00 0.21 0.00 0.00 175.17 175.49 3kcr h ALA 182 N -1.23 0.76 -0.44 5.23 0.00 -1.92 -2.08 119.26 119.59 3kcr h ALA 182 Ca -0.48 0.06 -0.14 0.00 0.00 0.00 0.00 54.91 54.35 3kcr h ALA 182 Cb 1.33 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.12 3kcr h ALA 182 CO 0.64 -0.15 -0.28 -0.44 0.00 0.00 0.00 179.25 179.03 3kcr h ASP 183 N 0.45 0.99 -0.32 0.00 5.19 -1.92 -2.65 116.42 118.16 3kcr h ASP 183 Ca 0.29 -0.40 -0.16 0.00 -0.62 0.00 0.00 57.03 56.13 3kcr h ASP 183 Cb 0.30 -0.28 -0.00 0.00 0.18 0.00 0.00 39.33 39.53 3kcr h ASP 183 CO -0.26 1.20 -0.41 0.11 -3.12 0.00 0.00 179.24 176.75 3kcr h LYS 184 N 0.81 0.85 0.21 3.56 1.57 -1.79 -1.84 116.57 119.95 3kcr h LYS 184 Ca 0.09 -0.48 0.01 0.00 -1.87 0.00 0.00 60.65 58.40 3kcr h LYS 184 Cb 0.86 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 33.17 3kcr h LYS 184 CO 0.08 1.12 -0.33 -0.07 -0.57 0.00 0.00 179.45 179.68 3kcr h LEU 185 N 0.64 -0.91 -0.86 2.94 3.38 -1.53 -3.00 115.31 115.96 3kcr h LEU 185 Ca 0.04 0.09 0.14 0.00 0.09 0.00 0.00 57.88 58.24 3kcr h LEU 185 Cb 1.01 0.33 -0.14 0.00 0.09 0.00 0.00 40.66 41.95 3kcr h LEU 185 CO 0.10 -0.43 -0.32 1.17 0.09 0.00 0.00 178.44 179.05 3kcr n LYS 186 N -5.43 -0.18 -0.19 1.13 0.00 -1.00 -2.32 118.16 110.16 3kcr n LYS 186 Ca -0.08 1.33 0.00 0.00 0.00 0.00 0.00 58.31 59.56 3kcr n LYS 186 Cb 0.34 -1.97 0.10 0.00 0.00 0.00 0.00 35.03 33.49 3kcr n LYS 186 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.40 178.33 3kcr h GLU 187 N 0.00 0.15 -0.73 1.64 5.08 -1.20 -2.68 114.58 116.85 3kcr h GLU 187 Ca 0.32 -0.01 0.15 0.00 -1.00 0.00 0.00 59.36 58.82 3kcr h GLU 187 Cb 0.53 -0.03 -0.10 0.00 0.50 0.00 0.00 28.75 29.65 3kcr h GLU 187 CO -0.86 0.10 0.21 -0.91 -1.00 0.00 0.00 179.01 176.56 3kcr h ASN 188 N 0.16 0.10 -0.70 1.42 2.35 -1.44 -3.20 115.58 114.27 3kcr h ASN 188 Ca 0.31 0.13 0.10 0.00 -0.55 0.00 0.00 56.30 56.29 3kcr h ASN 188 Cb 0.49 0.16 -0.07 0.00 0.05 0.00 0.00 38.32 38.94 3kcr h ASN 188 CO -0.47 0.01 0.33 -0.07 -1.65 0.00 0.00 177.43 175.58 3kcr h LEU 189 N 0.32 0.41 -0.82 1.61 3.38 -1.49 -3.05 115.31 115.67 3kcr h LEU 189 Ca 0.40 0.07 0.07 0.00 0.09 0.00 0.00 57.88 58.51 3kcr h LEU 189 Cb 0.66 0.01 -0.06 0.00 0.09 0.00 0.00 40.66 41.35 3kcr h LEU 189 CO -0.46 0.22 0.50 -0.33 0.09 0.00 0.00 178.44 178.46 3kcr h GLU 190 N 0.55 0.87 -0.86 1.13 5.08 -1.70 0.12 114.58 119.77 3kcr h GLU 190 Ca 0.35 -0.05 0.02 0.00 -1.00 0.00 0.00 59.36 58.68 3kcr h GLU 190 Cb 0.40 -0.20 -0.05 0.00 0.50 0.00 0.00 28.75 29.41 3kcr h GLU 190 CO -0.29 0.57 0.57 0.00 -1.00 0.00 0.00 179.01 178.86 3kcr h ALA 191 N 1.41 1.43 0.04 3.43 0.00 -1.76 -2.74 119.26 121.07 3kcr h ALA 191 Ca 0.37 -0.05 -0.23 0.00 0.00 0.00 0.00 54.91 55.00 3kcr h ALA 191 Cb 0.21 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 3kcr h ALA 191 CO -0.19 0.50 -1.02 1.25 0.00 0.00 0.00 179.25 179.80 3kcr h LEU 192 N 1.11 0.33 -0.72 0.00 7.12 -0.86 -0.08 115.31 122.21 3kcr h LEU 192 Ca 0.33 -0.30 -0.09 0.00 0.13 0.00 0.00 57.88 57.95 3kcr h LEU 192 Cb -0.04 -0.10 -0.02 0.00 -0.53 0.00 0.00 40.66 39.96 3kcr h LEU 192 CO -0.09 1.16 0.01 -0.07 -0.13 0.00 0.00 178.44 179.32 3kcr h LEU 193 N 0.11 0.97 -0.45 2.25 3.38 -0.90 -1.44 115.31 119.23 3kcr h LEU 193 Ca -0.07 -0.26 -0.05 0.00 0.09 0.00 0.00 57.88 57.58 3kcr h LEU 193 Cb 1.69 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 42.17 3kcr h LEU 193 CO 0.16 1.02 0.08 0.58 0.09 0.00 0.00 178.44 180.37 3kcr h VAL 194 N 0.91 1.24 -0.42 1.22 2.07 -1.26 -3.09 116.25 116.92 3kcr h VAL 194 Ca 0.17 -0.88 0.06 0.00 0.82 0.00 0.00 66.70 66.87 3kcr h VAL 194 Cb 0.52 0.95 -0.05 0.00 -1.52 0.00 0.00 31.29 31.18 3kcr h VAL 194 CO 0.03 0.31 0.10 0.00 0.02 0.00 0.00 177.57 178.02 3kcr h ALA 195 N 0.95 0.47 -0.45 1.67 0.00 -0.27 -2.61 119.26 119.02 3kcr h ALA 195 Ca 0.14 0.08 -0.04 0.00 0.00 0.00 0.00 54.91 55.09 3kcr h ALA 195 Cb 0.37 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 3kcr h ALA 195 CO 0.01 -0.30 0.13 -0.07 0.00 0.00 0.00 179.25 179.01 3kcr h LEU 196 N 0.24 0.61 -0.43 0.00 3.38 -1.28 -3.18 115.31 114.64 3kcr h LEU 196 Ca 0.20 -0.09 -0.17 0.00 0.09 0.00 0.00 57.88 57.91 3kcr h LEU 196 Cb 0.24 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.83 3kcr h LEU 196 CO -0.25 0.60 -0.57 0.11 0.09 0.00 0.00 178.44 178.42 3kcr h LYS 197 N 0.65 0.66 -0.29 1.13 1.57 -1.39 -3.36 116.57 115.54 3kcr h LYS 197 Ca 0.15 -0.43 0.05 0.00 -1.87 0.00 0.00 60.65 58.55 3kcr h LYS 197 Cb 0.22 0.05 -0.08 0.00 0.08 0.00 0.00 32.23 32.51 3kcr h LYS 197 CO -0.01 1.05 -0.51 0.87 -0.57 0.00 0.00 179.45 180.28 3kcr h LYS 198 N 0.50 -0.44 -7.38 3.15 1.57 -1.51 -3.42 116.57 109.04 3kcr h LYS 198 Ca 0.01 0.03 -0.46 0.00 -1.87 0.00 0.00 60.65 58.35 3kcr h LYS 198 Cb 1.14 0.10 0.08 0.00 0.08 0.00 0.00 32.23 33.63 3kcr h LYS 198 CO 0.11 -0.29 0.28 0.00 -0.57 0.00 0.00 179.45 178.98 3kcr s ALA 199 N -5.74 3.02 0.05 3.86 0.00 -1.26 -5.12 121.76 116.58 3kcr s ALA 199 Ca -0.15 -0.83 -0.11 0.00 0.00 0.00 0.00 51.96 50.88 3kcr s ALA 199 Cb 0.09 -2.71 0.01 0.00 0.00 0.00 0.00 23.12 20.51 3kcr s ALA 199 CO 0.63 -1.38 0.23 -1.59 0.00 0.00 0.00 175.76 173.65 3kcr s LYS 200 N -5.33 0.77 -0.77 0.00 -2.85 -1.26 -4.95 119.74 105.35 3kcr s LYS 200 Ca 0.60 -0.66 0.01 0.00 -1.00 0.00 0.00 55.97 54.92 3kcr s LYS 200 Cb -0.11 0.32 0.36 0.00 -2.06 0.00 0.00 37.83 36.34 3kcr s LYS 200 CO 0.46 -0.24 1.62 -0.35 0.10 0.00 0.00 175.35 176.94 3kcr n PRO 201 N 0.49 3.68 -3.52 1.78 -0.04 -1.26 -4.79 135.00 131.34 3kcr n PRO 201 Ca -0.18 -4.23 -0.21 0.00 -0.04 0.00 0.00 63.50 58.84 3kcr n PRO 201 Cb 0.60 -2.31 0.08 0.00 -0.04 0.00 0.00 33.50 31.83 3kcr n PRO 201 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 3kcr n THR 202 N -0.36 -4.23 -3.73 0.52 -2.24 -1.26 -4.99 114.28 98.00 3kcr n THR 202 Ca 0.46 -0.21 -0.22 0.00 -2.27 0.00 0.00 64.05 61.81 3kcr n THR 202 Cb 0.35 -4.40 -0.18 0.00 -2.10 0.00 0.00 70.33 64.00 3kcr n THR 202 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 3kcr s GLN 203 N -5.91 0.32 -0.40 -0.78 -0.21 -1.26 -5.12 119.66 106.31 3kcr s GLN 203 Ca 0.34 0.20 -0.10 0.00 0.02 0.00 0.00 55.36 55.82 3kcr s GLN 203 Cb -0.15 -0.84 0.05 0.00 1.00 0.00 0.00 33.01 33.08 3kcr s GLN 203 CO 0.72 -0.33 0.23 0.00 -2.12 0.00 0.00 175.29 173.79 3kcr s ALA 204 N 2.05 3.28 0.32 6.09 0.00 -1.26 -5.00 121.76 127.23 3kcr s ALA 204 Ca 0.05 -1.92 0.03 0.00 0.00 0.00 0.00 51.96 50.12 3kcr s ALA 204 Cb -0.12 -2.62 -0.02 0.00 0.00 0.00 0.00 23.12 20.36 3kcr s ALA 204 CO -0.05 -1.51 0.33 0.15 0.00 0.00 0.00 175.76 174.68 3kcr s LYS 205 N 1.49 1.73 -0.00 0.00 -0.14 -1.26 -5.08 119.74 116.48 3kcr s LYS 205 Ca 0.02 -1.87 0.10 0.00 -1.36 0.00 0.00 55.97 52.86 3kcr s LYS 205 Cb -0.21 0.36 -0.13 0.00 -1.68 0.00 0.00 37.83 36.17 3kcr s LYS 205 CO 0.04 -0.66 0.38 0.41 -0.76 0.00 0.00 175.35 174.76 3kcr n GLY 206 N -0.56 -0.13 3.03 -3.33 0.00 -1.26 -5.02 105.19 97.93 3kcr n GLY 206 Ca 0.05 -0.28 -0.11 0.00 0.00 0.00 0.00 46.02 45.67 3kcr n GLY 206 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kcr s VAL 207 N -2.21 0.05 0.00 1.61 1.01 -1.26 -5.04 120.40 114.55 3kcr s VAL 207 Ca 0.02 -0.40 0.00 0.00 0.00 0.00 0.00 61.98 61.60 3kcr s VAL 207 Cb 0.08 -0.28 0.00 0.00 0.00 0.00 0.00 36.38 36.18 3kcr s VAL 207 CO 0.43 -0.22 0.00 -1.22 0.00 0.00 0.00 175.10 174.10 3kcr n TYR 208 N 2.22 0.00 -3.79 5.22 4.01 -1.26 -4.21 117.16 119.35 3kcr n TYR 208 Ca -0.18 0.00 -0.13 0.00 -0.16 0.00 0.00 57.90 57.43 3kcr n TYR 208 Cb 0.57 0.01 -0.10 0.00 -0.31 0.00 0.00 39.34 39.51 3kcr n TYR 208 CO 0.00 0.00 0.00 0.42 -0.46 0.00 0.00 176.86 176.82 3kcr s ILE 209 N 0.00 0.04 0.00 -0.72 1.01 -1.26 -2.22 121.20 118.05 3kcr s ILE 209 Ca 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 60.65 60.32 3kcr s ILE 209 Cb 0.00 -0.50 0.00 0.00 0.01 0.00 0.00 42.46 41.97 3kcr s ILE 209 CO 0.00 -0.18 0.00 0.29 0.00 0.00 0.00 174.94 175.05 3kcr n LYS 210 N 1.95 0.00 -2.46 2.79 5.02 -0.22 -4.36 118.16 120.87 3kcr n LYS 210 Ca -0.18 0.00 -0.43 0.00 -2.02 0.00 0.00 58.31 55.68 3kcr n LYS 210 Cb 0.57 0.00 -0.02 0.00 -0.02 0.00 0.00 35.03 35.55 3kcr n LYS 210 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 3kcr s LYS 211 N 1.87 4.19 -0.29 1.97 2.20 -1.11 -0.55 119.74 128.02 3kcr s LYS 211 Ca 0.00 1.55 -0.11 0.00 -0.36 0.00 0.00 55.97 57.06 3kcr s LYS 211 Cb 0.00 -3.77 -0.04 0.00 -1.51 0.00 0.00 37.83 32.51 3kcr s LYS 211 CO 0.00 -0.76 0.19 0.08 -0.36 0.00 0.00 175.35 174.50 3kcr s VAL 212 N 3.60 5.19 0.15 4.02 1.01 -1.26 0.10 120.40 133.20 3kcr s VAL 212 Ca 0.53 0.05 0.08 0.00 0.00 0.00 0.00 61.98 62.64 3kcr s VAL 212 Cb -0.20 -3.51 -0.04 0.00 0.00 0.00 0.00 36.38 32.63 3kcr s VAL 212 CO 0.15 0.21 -0.09 -0.55 0.00 0.00 0.00 175.10 174.82 3kcr s SER 213 N 1.74 4.36 -0.01 3.32 0.15 -0.72 -2.37 113.70 120.17 3kcr s SER 213 Ca 0.07 -0.48 0.00 0.00 0.70 0.00 0.00 55.95 56.24 3kcr s SER 213 Cb -0.16 -0.80 0.01 0.00 -1.71 0.00 0.00 66.02 63.36 3kcr s SER 213 CO 0.10 0.13 -0.00 -0.51 1.20 0.00 0.00 173.24 174.16 3kcr s ILE 214 N -1.49 0.06 0.01 6.45 2.07 0.34 0.40 121.20 129.04 3kcr s ILE 214 Ca 0.24 0.02 -0.21 0.00 -1.41 0.00 0.00 60.65 59.29 3kcr s ILE 214 Cb -0.10 -0.09 0.04 0.00 0.13 0.00 0.00 42.46 42.45 3kcr s ILE 214 CO 0.15 0.04 0.46 -0.44 -1.91 0.00 0.00 174.94 173.24 3kcr s SER 215 N 0.26 -0.36 0.16 4.50 0.01 0.54 -0.13 113.70 118.68 3kcr s SER 215 Ca -0.02 0.21 0.06 0.00 1.31 0.00 0.00 55.95 57.50 3kcr s SER 215 Cb -0.04 0.43 -0.04 0.00 0.21 0.00 0.00 66.02 66.58 3kcr s SER 215 CO -0.01 -0.60 -0.12 0.28 0.41 0.00 0.00 173.24 173.20 3kcr s THR 216 N -1.88 1.36 0.26 1.44 -1.32 -0.10 -0.46 115.64 114.92 3kcr s THR 216 Ca -0.09 -2.09 -0.04 0.00 -1.21 0.00 0.00 61.69 58.26 3kcr s THR 216 Cb -0.02 -1.89 0.25 0.00 -1.51 0.00 0.00 72.50 69.33 3kcr s THR 216 CO 0.02 -0.68 1.88 0.74 -2.21 0.00 0.00 174.62 174.37 3kcr h THR 217 N 2.75 1.11 0.00 5.08 2.02 -1.77 -3.35 112.91 118.74 3kcr h THR 217 Ca -0.37 -0.40 0.00 0.00 0.77 0.00 0.00 66.41 66.41 3kcr h THR 217 Cb 1.20 -0.15 0.00 0.00 -1.74 0.00 0.00 68.15 67.46 3kcr h THR 217 CO 0.62 0.21 -0.15 0.23 0.37 0.00 0.00 175.52 176.80 3kcr n MET 218 N -4.51 4.99 -1.65 6.66 2.81 -1.26 -5.02 117.12 119.14 3kcr n MET 218 Ca 0.14 0.00 -0.30 0.00 -1.81 0.00 0.00 57.70 55.73 3kcr n MET 218 Cb 0.15 -0.57 0.18 0.00 -0.71 0.00 0.00 33.22 32.27 3kcr n MET 218 CO 0.00 0.00 0.00 0.20 1.51 0.00 0.00 175.97 177.68 3kcr s GLY 219 N -0.31 1.68 0.00 3.03 0.00 -1.26 -4.71 107.32 105.76 3kcr s GLY 219 Ca 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 44.72 43.74 3kcr s GLY 219 CO 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 173.10 172.86 3kcr n ALA 220 N -3.98 0.00 -3.82 3.20 0.00 -1.24 -4.31 120.51 110.36 3kcr n ALA 220 Ca 0.13 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.53 3kcr n ALA 220 Cb 0.60 0.00 0.01 0.00 0.00 0.00 0.00 19.45 20.05 3kcr n ALA 220 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 3kcr s GLY 221 N 0.00 -0.01 0.18 0.00 0.00 -1.26 -0.93 107.32 105.30 3kcr s GLY 221 Ca 0.00 -0.17 -0.08 0.00 0.00 0.00 0.00 44.72 44.47 3kcr s GLY 221 CO 0.00 1.15 0.29 -1.34 0.00 0.00 0.00 173.10 173.20 3kcr s VAL 222 N -2.65 0.05 0.19 1.40 -7.23 0.82 -1.98 120.40 110.99 3kcr s VAL 222 Ca 0.17 -1.50 0.10 0.00 -1.81 0.00 0.00 61.98 58.94 3kcr s VAL 222 Cb -0.02 -2.01 -0.04 0.00 0.56 0.00 0.00 36.38 34.86 3kcr s VAL 222 CO 0.04 -0.21 -0.13 0.00 -0.31 0.00 0.00 175.10 174.50 3kcr s ALA 223 N -4.01 2.84 0.26 1.32 0.00 -0.84 -0.50 121.76 120.84 3kcr s ALA 223 Ca 0.22 -1.53 -0.08 0.00 0.00 0.00 0.00 51.96 50.57 3kcr s ALA 223 Cb 0.03 -0.62 -0.07 0.00 0.00 0.00 0.00 23.12 22.46 3kcr s ALA 223 CO 0.04 0.45 0.57 0.08 0.00 0.00 0.00 175.76 176.90 3kcr s VAL 224 N -1.73 4.95 0.13 0.00 1.01 -1.00 -2.50 120.40 121.27 3kcr s VAL 224 Ca 0.24 0.36 -0.24 0.00 0.00 0.00 0.00 61.98 62.34 3kcr s VAL 224 Cb -0.08 -3.66 -0.02 0.00 0.00 0.00 0.00 36.38 32.61 3kcr s VAL 224 CO 0.14 -0.19 1.64 0.44 0.00 0.00 0.00 175.10 177.13 3kcr h ASP 225 N 2.16 -0.69 -4.99 3.32 3.32 -1.65 -3.42 116.42 114.46 3kcr h ASP 225 Ca -0.47 0.11 -0.00 0.00 0.02 0.00 0.00 57.03 56.68 3kcr h ASP 225 Cb 1.18 0.30 -0.11 0.00 0.22 0.00 0.00 39.33 40.92 3kcr h ASP 225 CO 0.68 -0.28 0.22 -1.10 -1.72 0.00 0.00 179.24 177.03 3kcr s GLN 226 N -6.09 1.35 0.00 3.56 -0.21 -1.26 -4.82 119.66 112.19 3kcr s GLN 226 Ca -0.15 -0.55 0.00 0.00 0.02 0.00 0.00 55.36 54.69 3kcr s GLN 226 Cb 0.10 0.59 0.00 0.00 1.00 0.00 0.00 33.01 34.70 3kcr s GLN 226 CO 0.67 -0.60 0.00 0.00 -2.12 0.00 0.00 175.29 173.24 3kcr n ALA 227 N -0.39 0.26 1.19 6.09 0.00 -1.21 -4.58 120.51 121.88 3kcr n ALA 227 Ca -0.15 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.42 3kcr n ALA 227 Cb 0.64 0.00 0.26 0.00 0.00 0.00 0.00 19.45 20.35 3kcr n ALA 227 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kcr n GLY 228 N 0.00 0.00 0.31 0.00 0.00 0.29 -2.79 105.19 103.00 3kcr n GLY 228 Ca 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.49 3kcr n GLY 228 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3kcr n LEU 229 N 0.08 0.00 0.00 0.99 4.77 -1.26 -4.27 117.00 117.30 3kcr n LEU 229 Ca 0.13 -0.73 0.00 0.00 -0.03 0.00 0.00 56.01 55.38 3kcr n LEU 229 Cb 0.43 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.52 3kcr n LEU 229 CO 0.22 0.56 0.13 -1.20 -1.33 0.00 0.00 177.39 175.77 3kcr n SER 230 N 0.00 0.00 -0.99 -1.43 7.64 -1.26 -5.08 113.62 112.50 3kcr n SER 230 Ca 0.00 -1.00 0.08 0.00 1.01 0.00 0.00 58.87 58.96 3kcr n SER 230 Cb 0.55 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.73 3kcr n SER 230 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3kcr n ALA 231 N 0.00 -1.63 -3.32 -0.43 0.00 -1.12 -4.82 120.51 109.20 3kcr n ALA 231 Ca 0.00 0.18 -0.29 0.00 0.00 0.00 0.00 53.44 53.33 3kcr n ALA 231 Cb 0.46 -0.54 -0.17 0.00 0.00 0.00 0.00 19.45 19.20 3kcr n ALA 231 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 3kcr s SER 232 N -4.97 2.53 -0.10 0.00 0.01 -1.26 -4.48 113.70 105.43 3kcr s SER 232 Ca 0.00 -0.45 0.22 0.00 1.31 0.00 0.00 55.95 57.03 3kcr s SER 232 Cb 0.00 -1.16 0.41 0.00 0.21 0.00 0.00 66.02 65.48 3kcr s SER 232 CO 0.00 0.11 1.16 1.33 0.41 0.00 0.00 173.24 176.24 3kcr n VAL 233 N 3.64 0.38 1.31 3.43 0.24 -1.26 -5.09 118.33 120.98 3kcr n VAL 233 Ca -0.21 -1.47 0.10 0.00 -2.04 0.00 0.00 64.34 60.73 3kcr n VAL 233 Cb 0.52 1.04 0.62 0.00 -1.47 0.00 0.00 33.84 34.56 3kcr n VAL 233 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49