#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr s GLU 2 N 0.00 4.11 -0.03 2.12 1.03 -1.26 -4.16 118.70 120.51 3kcr s GLU 2 Ca 0.00 2.53 -0.19 0.00 0.03 0.00 0.00 54.97 57.34 3kcr s GLU 2 Cb 0.00 -2.96 0.04 0.00 -0.80 0.00 0.00 34.13 30.40 3kcr s GLU 2 CO 0.00 -0.51 0.42 -0.08 -1.33 0.00 0.00 175.26 173.75 3kcr s THR 3 N -1.13 0.04 0.29 1.83 -1.32 -1.26 -4.96 115.64 109.13 3kcr s THR 3 Ca 0.53 -0.32 0.04 0.00 -1.21 0.00 0.00 61.69 60.73 3kcr s THR 3 Cb -0.46 -0.72 0.05 0.00 -1.51 0.00 0.00 72.50 69.87 3kcr s THR 3 CO 0.62 -0.17 0.40 2.30 -2.21 0.00 0.00 174.62 175.56 3kcr n ILE 4 N 1.28 0.00 -3.64 5.08 -5.35 -1.26 -4.25 119.36 111.21 3kcr n ILE 4 Ca -0.20 -0.90 -0.02 0.00 -0.27 0.00 0.00 62.75 61.35 3kcr n ILE 4 Cb 0.56 -0.83 -0.07 0.00 -1.74 0.00 0.00 39.64 37.57 3kcr n ILE 4 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kcr s ALA 5 N -2.44 -2.29 0.08 -1.28 0.00 -1.24 -4.28 121.76 110.31 3kcr s ALA 5 Ca 0.30 2.17 0.01 0.00 0.00 0.00 0.00 51.96 54.44 3kcr s ALA 5 Cb -0.02 -1.72 -0.04 0.00 0.00 0.00 0.00 23.12 21.34 3kcr s ALA 5 CO 0.19 -0.34 -0.06 -1.59 0.00 0.00 0.00 175.76 173.97 3kcr s LYS 6 N 1.25 0.72 -0.26 0.00 -2.85 -1.26 -4.07 119.74 113.28 3kcr s LYS 6 Ca -0.08 -1.23 0.01 0.00 -1.00 0.00 0.00 55.97 53.67 3kcr s LYS 6 Cb -0.04 -0.08 0.05 0.00 -2.06 0.00 0.00 37.83 35.70 3kcr s LYS 6 CO -0.14 -0.04 -0.09 -1.58 0.10 0.00 0.00 175.35 173.60 3kcr s HIS 7 N -3.44 3.18 0.31 1.78 5.65 -1.26 -4.92 115.29 116.58 3kcr s HIS 7 Ca 0.08 -2.02 -0.10 0.00 0.25 0.00 0.00 55.06 53.26 3kcr s HIS 7 Cb 0.04 -1.99 -0.07 0.00 -1.18 0.00 0.00 32.58 29.39 3kcr s HIS 7 CO -0.06 -0.83 0.65 1.03 -0.65 0.00 0.00 174.74 174.88 3kcr s ARG 8 N 1.19 3.79 -1.28 2.88 0.52 -1.26 -2.77 118.95 122.03 3kcr s ARG 8 Ca -0.05 0.34 -0.01 0.00 -0.52 0.00 0.00 55.73 55.49 3kcr s ARG 8 Cb -0.19 -2.53 0.00 0.00 0.52 0.00 0.00 34.95 32.75 3kcr s ARG 8 CO -0.05 0.16 0.13 0.72 0.02 0.00 0.00 175.30 176.28 3kcr n HIS 9 N -0.70 -0.94 -1.58 -0.53 8.25 -1.07 -4.91 115.22 113.74 3kcr n HIS 9 Ca 0.01 0.11 -0.44 0.00 -0.26 0.00 0.00 57.72 57.14 3kcr n HIS 9 Cb 0.53 -3.32 -0.03 0.00 1.12 0.00 0.00 29.99 28.29 3kcr n HIS 9 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3kcr n ALA 10 N -2.14 1.72 -2.61 -1.41 0.00 0.17 -4.53 120.51 111.71 3kcr n ALA 10 Ca -0.16 -0.23 -0.42 0.00 0.00 0.00 0.00 53.44 52.63 3kcr n ALA 10 Cb 0.63 -2.89 -0.04 0.00 0.00 0.00 0.00 19.45 17.15 3kcr n ALA 10 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3kcr s ARG 11 N 6.36 3.93 0.16 0.00 3.00 -1.26 -1.04 118.95 130.10 3kcr s ARG 11 Ca 1.02 0.64 -0.16 0.00 0.00 0.00 0.00 55.73 57.23 3kcr s ARG 11 Cb -0.39 -3.75 0.06 0.00 0.00 0.00 0.00 34.95 30.86 3kcr s ARG 11 CO 0.37 -0.79 0.77 0.45 0.00 0.00 0.00 175.30 176.10 3kcr n SER 12 N 6.45 -1.40 -4.66 0.23 2.88 -1.25 -4.93 113.62 110.95 3kcr n SER 12 Ca 0.06 -1.77 -0.42 0.00 -1.33 0.00 0.00 58.87 55.40 3kcr n SER 12 Cb 0.48 2.28 -0.03 0.00 -0.75 0.00 0.00 64.21 66.20 3kcr n SER 12 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 3kcr s SER 13 N -2.85 6.71 0.00 -3.46 0.01 -1.26 -4.46 113.70 108.39 3kcr s SER 13 Ca 0.17 2.18 0.23 0.00 1.31 0.00 0.00 55.95 59.84 3kcr s SER 13 Cb -0.02 -2.54 0.52 0.00 0.21 0.00 0.00 66.02 64.18 3kcr s SER 13 CO 0.05 -0.89 1.46 0.00 0.41 0.00 0.00 173.24 174.27 3kcr n ALA 14 N 6.81 2.41 0.10 1.44 0.00 -1.26 -2.18 120.51 127.83 3kcr n ALA 14 Ca 0.16 -1.07 -0.05 0.00 0.00 0.00 0.00 53.44 52.48 3kcr n ALA 14 Cb 0.43 -0.91 0.02 0.00 0.00 0.00 0.00 19.45 18.99 3kcr n ALA 14 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 3kcr h GLN 15 N 4.29 0.05 -0.06 0.00 4.20 -1.99 -3.36 115.11 118.24 3kcr h GLN 15 Ca 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 58.65 58.65 3kcr h GLN 15 Cb 0.96 0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.76 3kcr h GLN 15 CO 0.00 0.84 0.00 1.63 -0.67 0.00 0.00 178.83 180.63 3kcr n LYS 16 N -3.60 1.84 0.04 1.46 5.02 -0.93 -2.84 118.16 119.15 3kcr n LYS 16 Ca -0.01 -1.23 0.11 0.00 -2.02 0.00 0.00 58.31 55.15 3kcr n LYS 16 Cb 0.78 -1.47 -0.08 0.00 -0.02 0.00 0.00 35.03 34.25 3kcr n LYS 16 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3kcr n VAL 17 N 0.49 0.27 0.35 -0.18 0.24 -1.24 -4.34 118.33 113.91 3kcr n VAL 17 Ca 0.18 -0.47 0.04 0.00 -2.04 0.00 0.00 64.34 62.04 3kcr n VAL 17 Cb 0.41 -0.08 -0.02 0.00 -1.47 0.00 0.00 33.84 32.68 3kcr n VAL 17 CO 0.00 0.00 0.00 -1.14 -2.14 0.00 0.00 176.83 173.55 3kcr n ARG 18 N -2.37 3.25 -0.36 7.34 0.63 -1.13 -3.31 116.66 120.71 3kcr n ARG 18 Ca -0.01 -0.30 0.09 0.00 -0.92 0.00 0.00 57.85 56.71 3kcr n ARG 18 Cb 0.54 -0.94 0.23 0.00 0.45 0.00 0.00 32.46 32.74 3kcr n ARG 18 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 3kcr n LEU 19 N -0.68 3.56 0.00 6.15 4.77 -1.14 -4.15 117.00 125.50 3kcr n LEU 19 Ca 0.02 -3.00 0.00 0.00 -0.03 0.00 0.00 56.01 53.01 3kcr n LEU 19 Cb 0.14 -0.51 0.00 0.00 -2.33 0.00 0.00 43.42 40.72 3kcr n LEU 19 CO 0.12 0.68 -0.01 0.55 -1.33 0.00 0.00 177.39 177.40 3kcr n VAL 20 N -0.66 0.00 -0.04 4.08 3.14 -1.26 -4.85 118.33 118.75 3kcr n VAL 20 Ca 0.20 -0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.46 3kcr n VAL 20 Cb 0.83 0.17 -0.06 0.00 -1.06 0.00 0.00 33.84 33.72 3kcr n VAL 20 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kcr h ALA 21 N 0.00 0.18 -0.02 1.55 0.00 -1.71 -3.18 119.26 116.07 3kcr h ALA 21 Ca 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.74 3kcr h ALA 21 Cb 0.00 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.74 3kcr h ALA 21 CO 0.00 -0.15 0.02 0.38 0.00 0.00 0.00 179.25 179.50 3kcr h ASP 22 N -0.02 0.00 -0.04 0.00 3.04 -1.77 -3.20 116.42 114.43 3kcr h ASP 22 Ca 0.04 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.83 3kcr h ASP 22 Cb 0.33 0.00 -0.00 0.00 -1.04 0.00 0.00 39.33 38.62 3kcr h ASP 22 CO 0.00 0.00 0.03 -0.07 -2.04 0.00 0.00 179.24 177.16 3kcr h LEU 23 N 0.00 0.03 -2.59 0.15 3.38 -1.90 -3.31 115.31 111.08 3kcr h LEU 23 Ca 0.01 -0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.91 3kcr h LEU 23 Cb 0.04 -0.01 -0.14 0.00 0.09 0.00 0.00 40.66 40.64 3kcr h LEU 23 CO -0.00 0.02 -0.63 2.30 0.09 0.00 0.00 178.44 180.22 3kcr n ILE 24 N -4.53 0.47 -1.89 1.22 -5.35 -1.21 -5.01 119.36 103.07 3kcr n ILE 24 Ca -0.02 -0.99 -0.39 0.00 -0.27 0.00 0.00 62.75 61.08 3kcr n ILE 24 Cb 0.10 0.51 0.02 0.00 -1.74 0.00 0.00 39.64 38.53 3kcr n ILE 24 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 3kcr s ARG 25 N -0.71 3.46 0.00 6.28 0.52 -1.25 -4.02 118.95 123.23 3kcr s ARG 25 Ca 0.20 2.21 0.00 0.00 -0.52 0.00 0.00 55.73 57.62 3kcr s ARG 25 Cb 0.21 -2.43 0.00 0.00 0.52 0.00 0.00 34.95 33.25 3kcr s ARG 25 CO -0.06 -0.93 0.00 0.41 0.02 0.00 0.00 175.30 174.74 3kcr n GLY 26 N 0.64 0.72 1.74 -3.53 0.00 -0.76 -4.93 105.19 99.07 3kcr n GLY 26 Ca 0.08 -0.14 0.06 0.00 0.00 0.00 0.00 46.02 46.02 3kcr n GLY 26 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3kcr n LYS 27 N -2.53 4.47 0.00 1.61 4.76 -1.26 -4.96 118.16 120.25 3kcr n LYS 27 Ca 0.00 -2.80 0.00 0.00 -2.87 0.00 0.00 58.31 52.64 3kcr n LYS 27 Cb 0.00 -2.18 0.00 0.00 -1.84 0.00 0.00 35.03 31.01 3kcr n LYS 27 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 3kcr n LYS 28 N 0.56 0.00 0.00 1.97 5.02 -1.26 -4.19 118.16 120.25 3kcr n LYS 28 Ca 0.25 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.54 3kcr n LYS 28 Cb 1.09 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 36.10 3kcr n LYS 28 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3kcr n VAL 29 N 0.00 0.00 -0.18 -0.18 0.24 -1.01 -2.16 118.33 115.03 3kcr n VAL 29 Ca 0.00 0.00 -0.08 0.00 -2.04 0.00 0.00 64.34 62.22 3kcr n VAL 29 Cb 0.00 1.12 0.01 0.00 -1.47 0.00 0.00 33.84 33.50 3kcr n VAL 29 CO 0.00 0.00 0.00 0.77 -2.14 0.00 0.00 176.83 175.46 3kcr h SER 30 N 0.00 0.72 -0.01 -1.34 4.64 -1.84 -2.68 113.55 113.04 3kcr h SER 30 Ca 0.00 -0.18 0.00 0.00 -0.47 0.00 0.00 61.79 61.14 3kcr h SER 30 Cb 0.07 -0.19 0.00 0.00 -0.31 0.00 0.00 62.40 61.97 3kcr h SER 30 CO 0.00 0.70 -0.43 0.00 -0.87 0.00 0.00 176.83 176.23 3kcr n GLN 31 N -4.53 1.35 -0.07 4.77 10.64 -1.26 -4.65 117.38 123.63 3kcr n GLN 31 Ca 0.02 -0.98 -0.10 0.00 -1.83 0.00 0.00 57.00 54.11 3kcr n GLN 31 Cb 0.16 -1.43 -0.15 0.00 -0.86 0.00 0.00 30.24 27.96 3kcr n GLN 31 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 3kcr n ALA 32 N -0.02 1.48 -0.23 2.61 0.00 -1.01 -3.82 120.51 119.53 3kcr n ALA 32 Ca 0.09 -1.10 -0.04 0.00 0.00 0.00 0.00 53.44 52.39 3kcr n ALA 32 Cb 0.44 -0.44 0.14 0.00 0.00 0.00 0.00 19.45 19.59 3kcr n ALA 32 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3kcr h LEU 33 N 0.00 0.96 -0.80 0.00 3.38 -1.82 -3.08 115.31 113.95 3kcr h LEU 33 Ca -0.45 -0.14 -0.05 0.00 0.09 0.00 0.00 57.88 57.33 3kcr h LEU 33 Cb 2.14 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 42.61 3kcr h LEU 33 CO 0.05 0.85 0.29 0.44 0.09 0.00 0.00 178.44 180.15 3kcr h ASP 34 N 1.03 1.09 -0.56 -0.43 3.32 -1.88 -3.09 116.42 115.90 3kcr h ASP 34 Ca 0.24 -0.18 0.11 0.00 0.02 0.00 0.00 57.03 57.22 3kcr h ASP 34 Cb 0.19 -0.28 -0.10 0.00 0.22 0.00 0.00 39.33 39.35 3kcr h ASP 34 CO -0.02 0.98 -0.08 0.40 -1.72 0.00 0.00 179.24 178.80 3kcr h ILE 35 N 1.14 0.48 -0.97 0.35 2.04 -1.64 -0.22 117.51 118.69 3kcr h ILE 35 Ca 0.26 -0.01 0.14 0.00 1.00 0.00 0.00 64.86 66.24 3kcr h ILE 35 Cb 0.25 0.44 -0.09 0.00 -0.74 0.00 0.00 36.82 36.68 3kcr h ILE 35 CO -0.02 0.01 0.59 -0.07 0.00 0.00 0.00 178.15 178.66 3kcr h LEU 36 N 0.04 0.82 -0.51 1.44 -0.00 -1.69 -0.94 115.31 114.47 3kcr h LEU 36 Ca 0.28 0.06 0.00 0.00 -0.00 0.00 0.00 57.88 58.22 3kcr h LEU 36 Cb 0.43 -0.09 0.00 0.00 -0.00 0.00 0.00 40.66 41.00 3kcr h LEU 36 CO -0.53 0.40 0.00 0.35 -0.00 0.00 0.00 178.44 178.66 3kcr n THR 37 N -4.70 0.00 -1.35 0.22 -2.24 -0.10 -1.33 114.28 104.80 3kcr n THR 37 Ca 0.19 0.00 0.01 0.00 -2.27 0.00 0.00 64.05 61.98 3kcr n THR 37 Cb 0.40 -0.25 0.01 0.00 -2.10 0.00 0.00 70.33 68.39 3kcr n THR 37 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 3kcr n TYR 38 N -0.16 0.00 -4.92 4.78 4.02 -0.36 -5.07 117.16 115.45 3kcr n TYR 38 Ca 0.00 -0.09 -0.30 0.00 -0.01 0.00 0.00 57.90 57.49 3kcr n TYR 38 Cb 0.08 -0.03 -0.14 0.00 -0.02 0.00 0.00 39.34 39.23 3kcr n TYR 38 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 176.86 176.84 3kcr s THR 39 N -0.23 2.29 -2.30 -0.72 2.01 -0.44 -5.03 115.64 111.21 3kcr s THR 39 Ca 0.02 -1.29 0.21 0.00 0.31 0.00 0.00 61.69 60.94 3kcr s THR 39 Cb 0.02 -1.89 0.44 0.00 0.01 0.00 0.00 72.50 71.08 3kcr s THR 39 CO 0.00 0.40 1.52 0.59 -0.69 0.00 0.00 174.62 176.44 3kcr n ASN 40 N 1.85 1.92 -4.44 3.53 3.02 -1.26 -4.77 115.26 115.11 3kcr n ASN 40 Ca -0.17 -1.76 -0.29 0.00 -0.03 0.00 0.00 54.58 52.33 3kcr n ASN 40 Cb 0.52 -0.13 -0.12 0.00 -0.61 0.00 0.00 39.78 39.44 3kcr n ASN 40 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 3kcr s LYS 41 N -1.75 1.59 0.07 3.52 1.02 -1.26 -5.02 119.74 117.91 3kcr s LYS 41 Ca 0.33 -1.27 -0.24 0.00 0.02 0.00 0.00 55.97 54.81 3kcr s LYS 41 Cb 0.18 -2.00 -0.16 0.00 -0.52 0.00 0.00 37.83 35.33 3kcr s LYS 41 CO 0.27 0.46 1.66 -0.22 -0.92 0.00 0.00 175.35 176.60 3kcr h LYS 42 N 3.80 -0.08 0.00 1.68 3.64 -1.95 -2.02 116.57 121.64 3kcr h LYS 42 Ca -0.50 0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 58.88 3kcr h LYS 42 Cb 1.17 0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 33.01 3kcr h LYS 42 CO 0.42 0.01 -0.01 0.00 -2.27 0.00 0.00 179.45 177.61 3kcr h ALA 43 N 0.79 1.01 -0.03 5.00 0.00 -1.90 -3.33 119.26 120.80 3kcr h ALA 43 Ca -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3kcr h ALA 43 Cb 0.13 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.92 3kcr h ALA 43 CO 0.01 0.01 0.00 0.00 0.00 0.00 0.00 179.25 179.27 3kcr n ALA 44 N -2.10 -0.45 0.95 0.00 0.00 -0.76 -3.47 120.51 114.68 3kcr n ALA 44 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 3kcr n ALA 44 Cb 0.22 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.67 3kcr n ALA 44 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 3kcr n VAL 45 N -1.98 0.00 -0.09 0.00 0.24 -1.21 -3.29 118.33 112.00 3kcr n VAL 45 Ca 0.00 0.00 -0.12 0.00 -2.04 0.00 0.00 64.34 62.18 3kcr n VAL 45 Cb 0.00 -0.24 -0.10 0.00 -1.47 0.00 0.00 33.84 32.03 3kcr n VAL 45 CO 0.00 0.00 0.00 -0.11 -2.14 0.00 0.00 176.83 174.58 3kcr n LEU 46 N -0.22 2.26 0.03 1.34 7.94 -1.23 -4.06 117.00 123.07 3kcr n LEU 46 Ca 0.00 -0.08 0.13 0.00 -1.11 0.00 0.00 56.01 54.95 3kcr n LEU 46 Cb 0.06 -0.42 0.38 0.00 0.53 0.00 0.00 43.42 43.97 3kcr n LEU 46 CO 0.00 0.72 0.68 1.33 -1.11 0.00 0.00 177.39 179.01 3kcr n VAL 47 N -2.94 0.19 0.04 1.96 0.24 -1.21 -3.81 118.33 112.80 3kcr n VAL 47 Ca -0.32 -0.11 -0.07 0.00 -2.04 0.00 0.00 64.34 61.80 3kcr n VAL 47 Cb 0.90 -0.23 0.10 0.00 -1.47 0.00 0.00 33.84 33.13 3kcr n VAL 47 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 3kcr h LYS 48 N 0.00 0.41 -0.81 7.34 3.64 -1.72 -1.04 116.57 124.38 3kcr h LYS 48 Ca 0.00 -0.25 -0.02 0.00 -1.27 0.00 0.00 60.65 59.11 3kcr h LYS 48 Cb 0.60 0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 32.41 3kcr h LYS 48 CO 0.00 0.84 0.44 -0.22 -2.27 0.00 0.00 179.45 178.25 3kcr h LYS 49 N 0.32 1.14 0.00 1.90 3.64 -1.78 -0.07 116.57 121.71 3kcr h LYS 49 Ca 0.01 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.25 3kcr h LYS 49 Cb 1.05 -0.22 0.00 0.00 -0.41 0.00 0.00 32.23 32.65 3kcr h LYS 49 CO 0.09 0.84 -1.05 1.33 -2.27 0.00 0.00 179.45 178.40 3kcr n VAL 50 N -4.40 0.09 -0.11 2.00 0.24 -1.15 -1.52 118.33 113.48 3kcr n VAL 50 Ca 0.08 -0.17 -0.11 0.00 -2.04 0.00 0.00 64.34 62.09 3kcr n VAL 50 Cb 0.10 0.41 -0.03 0.00 -1.47 0.00 0.00 33.84 32.84 3kcr n VAL 50 CO 0.00 0.00 0.00 0.25 -2.14 0.00 0.00 176.83 174.94 3kcr h LEU 51 N 0.00 0.65 -0.30 1.34 5.85 -1.02 0.22 115.31 122.05 3kcr h LEU 51 Ca 0.00 -0.37 0.00 0.00 0.84 0.00 0.00 57.88 58.35 3kcr h LEU 51 Cb 0.67 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 41.52 3kcr h LEU 51 CO 0.00 0.87 -0.26 -1.84 -0.34 0.00 0.00 178.44 176.87 3kcr n GLU 52 N -4.43 0.58 0.05 1.25 0.28 -0.06 -1.82 120.64 116.50 3kcr n GLU 52 Ca -0.02 -0.30 -0.21 0.00 -0.16 0.00 0.00 57.16 56.47 3kcr n GLU 52 Cb 0.34 -1.49 -0.12 0.00 1.43 0.00 0.00 31.44 31.60 3kcr n GLU 52 CO 0.00 0.00 0.00 1.03 -0.16 0.00 0.00 177.13 178.00 3kcr h SER 53 N 0.73 0.82 -0.54 -1.84 0.87 -1.20 -1.56 113.55 110.82 3kcr h SER 53 Ca 0.00 -0.79 -0.11 0.00 -1.23 0.00 0.00 61.79 59.66 3kcr h SER 53 Cb 0.47 -0.25 -0.02 0.00 -0.44 0.00 0.00 62.40 62.16 3kcr h SER 53 CO 0.00 1.51 -0.09 0.00 -0.53 0.00 0.00 176.83 177.72 3kcr h ALA 54 N 0.32 0.79 0.61 6.23 0.00 -0.39 1.00 119.26 127.82 3kcr h ALA 54 Ca -0.15 -0.34 -0.03 0.00 0.00 0.00 0.00 54.91 54.39 3kcr h ALA 54 Cb 1.72 -0.20 0.01 0.00 0.00 0.00 0.00 17.79 19.31 3kcr h ALA 54 CO 0.20 0.67 -0.29 0.82 0.00 0.00 0.00 179.25 180.65 3kcr h ILE 55 N 0.92 0.40 0.00 0.00 2.04 -1.50 0.55 117.51 119.91 3kcr h ILE 55 Ca 0.15 -0.03 0.00 0.00 1.00 0.00 0.00 64.86 65.97 3kcr h ILE 55 Cb 0.66 0.41 0.00 0.00 -0.74 0.00 0.00 36.82 37.14 3kcr h ILE 55 CO 0.05 0.00 0.00 0.00 0.00 0.00 0.00 178.15 178.20 3kcr n ALA 56 N -2.46 1.22 -0.05 1.87 0.00 -0.52 -0.83 120.51 119.75 3kcr n ALA 56 Ca -0.13 -0.01 -0.02 0.00 0.00 0.00 0.00 53.44 53.28 3kcr n ALA 56 Cb 0.34 -1.09 -0.10 0.00 0.00 0.00 0.00 19.45 18.60 3kcr n ALA 56 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3kcr n ASN 57 N -1.52 1.81 -3.18 0.00 3.02 0.23 -4.51 115.26 111.12 3kcr n ASN 57 Ca 0.01 0.00 -0.37 0.00 -0.03 0.00 0.00 54.58 54.19 3kcr n ASN 57 Cb 0.06 1.08 -0.01 0.00 -0.61 0.00 0.00 39.78 40.31 3kcr n ASN 57 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kcr n ALA 58 N -2.32 6.50 -0.40 5.41 0.00 0.17 -0.45 120.51 129.42 3kcr n ALA 58 Ca -0.15 -3.95 0.00 0.00 0.00 0.00 0.00 53.44 49.34 3kcr n ALA 58 Cb 0.74 -2.35 0.00 0.00 0.00 0.00 0.00 19.45 17.84 3kcr n ALA 58 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3kcr n GLU 59 N 0.72 0.62 0.05 0.00 0.28 -0.73 -4.31 120.64 117.26 3kcr n GLU 59 Ca 0.54 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.54 3kcr n GLU 59 Cb 0.32 -0.05 0.00 0.00 1.43 0.00 0.00 31.44 33.14 3kcr n GLU 59 CO 0.00 0.00 0.00 -2.39 -0.16 0.00 0.00 177.13 174.58 3kcr n HIS 60 N 0.00 -2.74 -0.16 -1.84 1.44 -0.74 -3.74 115.22 107.44 3kcr n HIS 60 Ca 0.00 0.31 -0.04 0.00 -2.01 0.00 0.00 57.72 55.98 3kcr n HIS 60 Cb 0.00 1.14 0.15 0.00 0.12 0.00 0.00 29.99 31.40 3kcr n HIS 60 CO 0.00 0.00 0.00 -0.91 -2.81 0.00 0.00 176.34 172.62 3kcr h ASN 61 N 0.00 0.85 -3.45 4.39 4.21 -1.78 -3.38 115.58 116.42 3kcr h ASN 61 Ca 0.00 -0.17 -0.59 0.00 1.21 0.00 0.00 56.30 56.74 3kcr h ASN 61 Cb 0.00 -0.22 -0.38 0.00 -1.12 0.00 0.00 38.32 36.60 3kcr h ASN 61 CO 0.00 0.85 -0.80 -1.81 -1.29 0.00 0.00 177.43 174.38 3kcr s ASP 62 N -6.57 3.35 0.34 5.81 1.01 0.41 -5.02 116.67 116.00 3kcr s ASP 62 Ca -0.10 -0.90 0.00 0.00 0.71 0.00 0.00 52.55 52.25 3kcr s ASP 62 Cb 0.15 -1.10 0.00 0.00 1.01 0.00 0.00 42.92 42.98 3kcr s ASP 62 CO 0.82 -0.19 0.00 0.61 0.21 0.00 0.00 175.17 176.62 3kcr n GLY 63 N 4.75 0.87 3.37 0.21 0.00 -1.26 -1.77 105.19 111.36 3kcr n GLY 63 Ca -0.13 -0.64 -0.14 0.00 0.00 0.00 0.00 46.02 45.11 3kcr n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kcr s ALA 64 N -1.34 -1.18 0.00 4.61 0.00 -1.26 -1.79 121.76 120.80 3kcr s ALA 64 Ca 0.00 1.25 0.00 0.00 0.00 0.00 0.00 51.96 53.21 3kcr s ALA 64 Cb 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 23.12 22.47 3kcr s ALA 64 CO 0.00 -0.24 0.00 -0.25 0.00 0.00 0.00 175.76 175.27 3kcr n ASP 65 N 2.53 0.00 0.00 0.00 9.92 -1.25 -4.93 116.55 122.82 3kcr n ASP 65 Ca -0.15 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.11 3kcr n ASP 65 Cb 0.57 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.05 3kcr n ASP 65 CO 0.00 0.00 0.00 2.30 0.13 0.00 0.00 177.20 179.63 3kcr n ILE 66 N 0.78 0.00 -0.86 0.53 -5.35 -1.26 -4.44 119.36 108.77 3kcr n ILE 66 Ca 0.00 0.00 -0.11 0.00 -0.27 0.00 0.00 62.75 62.37 3kcr n ILE 66 Cb 0.00 0.19 0.24 0.00 -1.74 0.00 0.00 39.64 38.32 3kcr n ILE 66 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 3kcr n ASP 67 N 0.00 4.27 0.00 7.28 8.00 -1.26 -3.35 116.55 131.48 3kcr n ASP 67 Ca 0.00 -3.19 0.00 0.00 0.71 0.00 0.00 54.79 52.31 3kcr n ASP 67 Cb 0.45 -0.75 0.00 0.00 -0.02 0.00 0.00 41.12 40.80 3kcr n ASP 67 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 3kcr n ASP 68 N -0.37 0.00 -4.42 -2.24 5.68 -1.26 -5.06 116.55 108.87 3kcr n ASP 68 Ca 0.42 -0.99 -0.33 0.00 -0.50 0.00 0.00 54.79 53.40 3kcr n ASP 68 Cb 1.37 0.00 -0.14 0.00 -1.14 0.00 0.00 41.12 41.21 3kcr n ASP 68 CO 0.00 0.00 0.00 -0.76 -1.33 0.00 0.00 177.20 175.11 3kcr s LEU 69 N 0.00 2.65 0.07 -2.12 1.43 -1.21 -1.80 118.68 117.70 3kcr s LEU 69 Ca 0.00 -0.27 0.08 0.00 -1.03 0.00 0.00 54.13 52.91 3kcr s LEU 69 Cb 0.00 -1.55 -0.04 0.00 0.03 0.00 0.00 46.19 44.64 3kcr s LEU 69 CO 0.00 0.29 -0.19 -0.75 0.23 0.00 0.00 176.35 175.92 3kcr s LYS 70 N -0.38 1.90 -1.19 1.70 2.20 0.40 -2.42 119.74 121.95 3kcr s LYS 70 Ca 0.04 -1.09 -0.18 0.00 -0.36 0.00 0.00 55.97 54.38 3kcr s LYS 70 Cb -0.12 -2.12 0.10 0.00 -1.51 0.00 0.00 37.83 34.18 3kcr s LYS 70 CO 0.02 0.51 1.54 0.54 -0.36 0.00 0.00 175.35 177.60 3kcr s VAL 71 N -1.00 4.41 0.00 4.02 0.11 -0.92 -1.13 120.40 125.89 3kcr s VAL 71 Ca 0.15 -1.89 0.00 0.00 -2.93 0.00 0.00 61.98 57.32 3kcr s VAL 71 Cb -0.10 -5.05 0.00 0.00 -1.53 0.00 0.00 36.38 29.70 3kcr s VAL 71 CO 0.07 -1.84 0.78 0.35 -3.33 0.00 0.00 175.10 171.12 3kcr n THR 72 N 5.88 0.00 -4.61 5.04 -2.24 -1.03 -1.83 114.28 115.49 3kcr n THR 72 Ca 0.40 1.28 -0.33 0.00 -2.27 0.00 0.00 64.05 63.12 3kcr n THR 72 Cb 0.46 -1.98 -0.12 0.00 -2.10 0.00 0.00 70.33 66.59 3kcr n THR 72 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 3kcr s LYS 73 N -2.11 3.21 -0.02 -0.78 1.02 -1.04 -4.11 119.74 115.91 3kcr s LYS 73 Ca 0.00 -0.58 -0.00 0.00 0.02 0.00 0.00 55.97 55.41 3kcr s LYS 73 Cb 0.00 -2.70 0.02 0.00 -0.52 0.00 0.00 37.83 34.64 3kcr s LYS 73 CO 0.00 0.41 0.03 -1.50 -0.92 0.00 0.00 175.35 173.37 3kcr s ILE 74 N -0.12 -0.05 0.00 2.17 2.07 -1.26 -0.81 121.20 123.20 3kcr s ILE 74 Ca 0.01 0.18 0.00 0.00 -1.41 0.00 0.00 60.65 59.42 3kcr s ILE 74 Cb -0.13 -0.08 0.00 0.00 0.13 0.00 0.00 42.46 42.38 3kcr s ILE 74 CO 0.03 0.07 0.00 2.22 -1.91 0.00 0.00 174.94 175.35 3kcr n PHE 75 N 3.98 0.00 0.00 3.50 -1.74 -1.08 -4.29 117.46 117.84 3kcr n PHE 75 Ca -0.25 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.64 3kcr n PHE 75 Cb 0.52 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.52 3kcr n PHE 75 CO 0.00 0.00 0.00 1.55 -0.56 0.00 0.00 176.76 177.75 3kcr n VAL 76 N 0.00 0.00 -4.39 1.97 3.14 -1.24 -3.61 118.33 114.21 3kcr n VAL 76 Ca 0.00 0.00 -0.30 0.00 -2.96 0.00 0.00 64.34 61.08 3kcr n VAL 76 Cb 0.00 0.00 -0.12 0.00 -1.06 0.00 0.00 33.84 32.66 3kcr n VAL 76 CO 0.00 0.00 0.00 -1.81 -6.46 0.00 0.00 176.83 168.56 3kcr s ASP 77 N 0.00 3.76 0.02 6.55 1.01 -1.25 -4.87 116.67 121.89 3kcr s ASP 77 Ca 0.00 -0.57 -0.35 0.00 0.71 0.00 0.00 52.55 52.34 3kcr s ASP 77 Cb 0.00 -0.49 -0.14 0.00 1.01 0.00 0.00 42.92 43.30 3kcr s ASP 77 CO 0.00 0.19 1.68 1.21 0.21 0.00 0.00 175.17 178.46 3kcr n GLU 78 N 0.95 1.96 -3.60 8.23 2.13 -1.26 -4.17 120.64 124.87 3kcr n GLU 78 Ca -0.16 0.71 -0.21 0.00 0.66 0.00 0.00 57.16 58.16 3kcr n GLU 78 Cb 0.53 -2.49 -0.03 0.00 0.27 0.00 0.00 31.44 29.72 3kcr n GLU 78 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 3kcr s GLY 79 N 2.27 2.00 0.05 8.31 0.00 -1.26 -4.70 107.32 113.99 3kcr s GLY 79 Ca 0.86 -1.79 -0.35 0.00 0.00 0.00 0.00 44.72 43.44 3kcr s GLY 79 CO 0.46 -1.64 1.61 -1.05 0.00 0.00 0.00 173.10 172.48 3kcr n PRO 80 N -1.52 1.85 -3.77 2.90 -0.02 -1.26 -4.62 135.00 128.55 3kcr n PRO 80 Ca 0.02 0.67 -0.37 0.00 -2.02 0.00 0.00 63.50 61.80 3kcr n PRO 80 Cb 0.61 -2.42 -0.06 0.00 -0.02 0.00 0.00 33.50 31.60 3kcr n PRO 80 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 3kcr s SER 81 N 1.74 6.44 -0.75 2.55 0.01 -1.24 -3.66 113.70 118.79 3kcr s SER 81 Ca 0.85 0.52 -0.23 0.00 1.31 0.00 0.00 55.95 58.39 3kcr s SER 81 Cb -0.78 -2.11 0.07 0.00 0.21 0.00 0.00 66.02 63.41 3kcr s SER 81 CO 0.45 0.34 1.11 -0.04 0.41 0.00 0.00 173.24 175.52 3kcr s MET 82 N -0.73 3.25 0.23 12.44 1.00 -0.71 -4.91 119.30 129.86 3kcr s MET 82 Ca 0.16 -0.84 -0.30 0.00 0.00 0.00 0.00 55.69 54.70 3kcr s MET 82 Cb -0.13 -4.43 -0.10 0.00 0.00 0.00 0.00 34.83 30.17 3kcr s MET 82 CO 0.05 -1.93 1.52 -1.59 0.00 0.00 0.00 175.02 173.06 3kcr s LYS 83 N 4.39 4.22 0.08 2.03 -2.85 -1.26 -1.60 119.74 124.74 3kcr s LYS 83 Ca 0.29 2.39 -0.24 0.00 -1.00 0.00 0.00 55.97 57.41 3kcr s LYS 83 Cb -0.11 -3.10 0.06 0.00 -2.06 0.00 0.00 37.83 32.62 3kcr s LYS 83 CO 0.07 -0.53 0.58 1.03 0.10 0.00 0.00 175.35 176.60 3kcr s ARG 84 N 0.07 1.15 0.20 1.78 0.52 -0.80 -4.97 118.95 116.90 3kcr s ARG 84 Ca 0.64 -0.27 0.07 0.00 -0.52 0.00 0.00 55.73 55.65 3kcr s ARG 84 Cb -0.44 0.53 -0.05 0.00 0.52 0.00 0.00 34.95 35.51 3kcr s ARG 84 CO 0.41 -0.45 -0.13 0.96 0.02 0.00 0.00 175.30 176.10 3kcr s ILE 85 N -2.85 1.64 -0.21 1.52 -4.36 -1.26 0.10 121.20 115.77 3kcr s ILE 85 Ca -0.03 -2.18 -0.02 0.00 -0.26 0.00 0.00 60.65 58.15 3kcr s ILE 85 Cb -0.00 -2.03 0.00 0.00 1.25 0.00 0.00 42.46 41.68 3kcr s ILE 85 CO -0.05 -0.61 -0.09 -0.32 0.24 0.00 0.00 174.94 174.12 3kcr s MET 86 N -3.67 3.20 -0.75 0.37 -2.45 -0.83 -4.85 119.30 110.32 3kcr s MET 86 Ca 0.22 -0.73 -0.26 0.00 -1.25 0.00 0.00 55.69 53.68 3kcr s MET 86 Cb 0.00 -2.89 -0.06 0.00 1.25 0.00 0.00 34.83 33.13 3kcr s MET 86 CO 0.06 -0.23 2.06 -1.25 1.05 0.00 0.00 175.02 176.71 3kcr s PRO 87 N 1.41 2.35 0.00 4.11 0.04 -1.26 -3.54 135.00 138.11 3kcr s PRO 87 Ca 0.05 0.29 0.00 0.00 0.04 0.00 0.00 61.00 61.38 3kcr s PRO 87 Cb -0.14 -4.77 0.00 0.00 0.04 0.00 0.00 34.50 29.63 3kcr s PRO 87 CO -0.06 -3.38 0.00 -2.13 0.04 0.00 0.00 177.00 171.47 3kcr n ARG 88 N 8.96 3.87 -2.50 4.56 0.63 0.94 -4.97 116.66 128.15 3kcr n ARG 88 Ca 0.35 0.00 -0.23 0.00 -0.92 0.00 0.00 57.85 57.05 3kcr n ARG 88 Cb 0.49 0.00 0.07 0.00 0.45 0.00 0.00 32.46 33.47 3kcr n ARG 88 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3kcr s ALA 89 N -3.93 3.62 -1.44 5.13 0.00 -1.26 -4.72 121.76 119.16 3kcr s ALA 89 Ca 0.00 -1.37 -0.11 0.00 0.00 0.00 0.00 51.96 50.48 3kcr s ALA 89 Cb 0.00 -2.19 0.08 0.00 0.00 0.00 0.00 23.12 21.01 3kcr s ALA 89 CO 0.00 -1.16 0.68 1.63 0.00 0.00 0.00 175.76 176.91 3kcr n LYS 90 N -2.68 -4.11 -0.98 0.00 4.01 -1.26 -1.01 118.16 112.14 3kcr n LYS 90 Ca 0.11 0.54 0.00 0.00 -0.51 0.00 0.00 58.31 58.44 3kcr n LYS 90 Cb 0.60 -5.32 0.00 0.00 -0.51 0.00 0.00 35.03 29.80 3kcr n LYS 90 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 3kcr n GLY 91 N -1.38 0.75 3.90 0.72 0.00 -1.26 -5.00 105.19 102.92 3kcr n GLY 91 Ca 0.01 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 3kcr n GLY 91 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kcr s ARG 92 N -0.10 3.64 0.18 1.61 0.52 -0.18 -4.88 118.95 119.74 3kcr s ARG 92 Ca 0.00 -0.05 0.08 0.00 -0.52 0.00 0.00 55.73 55.24 3kcr s ARG 92 Cb 0.00 -2.78 -0.04 0.00 0.52 0.00 0.00 34.95 32.65 3kcr s ARG 92 CO 0.00 0.39 -0.15 0.00 0.02 0.00 0.00 175.30 175.56 3kcr s ALA 93 N -1.78 1.96 -0.01 2.13 0.00 -1.23 -0.04 121.76 122.77 3kcr s ALA 93 Ca 0.42 -1.57 -0.03 0.00 0.00 0.00 0.00 51.96 50.78 3kcr s ALA 93 Cb -0.12 -0.11 0.00 0.00 0.00 0.00 0.00 23.12 22.89 3kcr s ALA 93 CO 0.25 0.12 0.07 -0.51 0.00 0.00 0.00 175.76 175.69 3kcr s ASP 94 N -3.03 0.01 0.02 0.00 1.01 -1.23 -4.80 116.67 108.64 3kcr s ASP 94 Ca 0.19 -0.05 -0.30 0.00 0.71 0.00 0.00 52.55 53.10 3kcr s ASP 94 Cb -0.03 0.15 -0.08 0.00 1.01 0.00 0.00 42.92 43.97 3kcr s ASP 94 CO 0.06 -0.15 1.90 -0.60 0.21 0.00 0.00 175.17 176.60 3kcr s ARG 95 N -0.53 4.15 -0.12 8.23 3.52 -1.26 -1.97 118.95 130.98 3kcr s ARG 95 Ca -0.06 2.53 -0.08 0.00 -0.13 0.00 0.00 55.73 57.99 3kcr s ARG 95 Cb -0.04 -4.10 0.04 0.00 -1.56 0.00 0.00 34.95 29.30 3kcr s ARG 95 CO 0.00 -0.93 0.30 -1.50 -0.81 0.00 0.00 175.30 172.36 3kcr s ILE 96 N 4.28 -0.02 -0.13 4.11 2.07 0.11 -4.94 121.20 126.68 3kcr s ILE 96 Ca 0.85 0.07 -0.07 0.00 -1.41 0.00 0.00 60.65 60.09 3kcr s ILE 96 Cb -0.41 -0.44 -0.04 0.00 0.13 0.00 0.00 42.46 41.70 3kcr s ILE 96 CO 0.39 0.03 0.13 -0.76 -1.91 0.00 0.00 174.94 172.82 3kcr s LEU 97 N 0.77 4.29 -0.83 8.50 1.43 -1.26 -1.90 118.68 129.68 3kcr s LEU 97 Ca -0.05 0.39 -0.14 0.00 -1.03 0.00 0.00 54.13 53.31 3kcr s LEU 97 Cb -0.06 -2.06 0.22 0.00 0.03 0.00 0.00 46.19 44.32 3kcr s LEU 97 CO -0.05 0.36 0.77 -0.75 0.23 0.00 0.00 176.35 176.91 3kcr s LYS 98 N -0.72 3.61 0.52 1.70 2.36 -0.63 -4.92 119.74 121.66 3kcr s LYS 98 Ca 0.13 -2.48 -0.23 0.00 -2.55 0.00 0.00 55.97 50.84 3kcr s LYS 98 Cb -0.12 -4.42 -0.06 0.00 -1.05 0.00 0.00 37.83 32.18 3kcr s LYS 98 CO 0.03 -1.29 1.39 0.54 1.55 0.00 0.00 175.35 177.57 3kcr n ARG 99 N 3.93 1.87 -3.95 4.03 1.74 -1.26 -1.74 116.66 121.28 3kcr n ARG 99 Ca 0.14 0.68 -0.10 0.00 -0.77 0.00 0.00 57.85 57.81 3kcr n ARG 99 Cb 0.47 -2.61 -0.07 0.00 -1.02 0.00 0.00 32.46 29.24 3kcr n ARG 99 CO 0.00 0.00 0.00 0.95 -1.52 0.00 0.00 177.63 177.06 3kcr s THR 100 N -1.26 0.05 0.17 0.55 -4.23 -1.24 -3.75 115.64 105.93 3kcr s THR 100 Ca 0.69 -1.35 -0.03 0.00 -1.18 0.00 0.00 61.69 59.82 3kcr s THR 100 Cb -0.42 -1.88 -0.03 0.00 1.34 0.00 0.00 72.50 71.50 3kcr s THR 100 CO 0.51 -0.23 0.14 -0.94 -0.54 0.00 0.00 174.62 173.57 3kcr s SER 101 N -2.97 0.18 -0.38 3.99 1.04 -0.21 -3.61 113.70 111.74 3kcr s SER 101 Ca 0.18 -1.22 0.03 0.00 0.48 0.00 0.00 55.95 55.42 3kcr s SER 101 Cb 0.02 0.37 0.11 0.00 0.10 0.00 0.00 66.02 66.62 3kcr s SER 101 CO 0.01 -0.82 0.12 -1.00 0.98 0.00 0.00 173.24 172.53 3kcr s HIS 102 N -4.08 3.16 0.19 5.02 3.76 -1.26 0.43 115.29 122.52 3kcr s HIS 102 Ca 0.29 -2.80 -0.30 0.00 -0.15 0.00 0.00 55.06 52.10 3kcr s HIS 102 Cb 0.06 -2.63 -0.09 0.00 1.11 0.00 0.00 32.58 31.04 3kcr s HIS 102 CO 0.06 -0.88 1.28 0.42 -0.85 0.00 0.00 174.74 174.78 3kcr s ILE 103 N 0.69 3.29 -0.17 0.60 -1.09 -1.12 -3.80 121.20 119.61 3kcr s ILE 103 Ca 0.13 1.07 0.00 0.00 -2.23 0.00 0.00 60.65 59.62 3kcr s ILE 103 Cb -0.21 -3.68 0.04 0.00 -1.58 0.00 0.00 42.46 37.03 3kcr s ILE 103 CO -0.08 0.16 -0.09 -0.89 -1.23 0.00 0.00 174.94 172.81 3kcr s THR 104 N 0.09 1.36 -0.08 2.92 2.01 -1.24 -4.36 115.64 116.34 3kcr s THR 104 Ca 0.56 -0.74 0.00 0.00 0.31 0.00 0.00 61.69 61.82 3kcr s THR 104 Cb -0.36 -1.45 -0.03 0.00 0.01 0.00 0.00 72.50 70.67 3kcr s THR 104 CO 0.38 0.21 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.77 3kcr s VAL 105 N 1.53 3.78 -0.32 3.82 1.01 -1.26 -2.62 120.40 126.35 3kcr s VAL 105 Ca 0.01 -0.44 -0.01 0.00 0.00 0.00 0.00 61.98 61.53 3kcr s VAL 105 Cb -0.15 -2.56 0.11 0.00 0.00 0.00 0.00 36.38 33.77 3kcr s VAL 105 CO -0.08 0.59 0.13 -0.69 0.00 0.00 0.00 175.10 175.05 3kcr s VAL 106 N -0.68 0.57 0.09 2.92 1.01 0.01 -4.93 120.40 119.39 3kcr s VAL 106 Ca 0.10 -1.34 -0.14 0.00 0.00 0.00 0.00 61.98 60.60 3kcr s VAL 106 Cb -0.11 -1.44 -0.06 0.00 0.00 0.00 0.00 36.38 34.76 3kcr s VAL 106 CO 0.02 -0.74 0.48 -0.69 0.00 0.00 0.00 175.10 174.16 3kcr s VAL 107 N 1.59 4.95 0.00 2.92 1.01 -1.26 -2.46 120.40 127.15 3kcr s VAL 107 Ca 0.11 0.78 0.00 0.00 0.00 0.00 0.00 61.98 62.87 3kcr s VAL 107 Cb -0.18 -3.72 0.00 0.00 0.00 0.00 0.00 36.38 32.47 3kcr s VAL 107 CO -0.24 0.37 0.00 -1.20 0.00 0.00 0.00 175.10 174.03 3kcr n SER 108 N 1.17 0.00 -4.92 3.32 7.64 -0.28 -4.69 113.62 115.86 3kcr n SER 108 Ca -0.09 0.00 -0.26 0.00 1.01 0.00 0.00 58.87 59.54 3kcr n SER 108 Cb 0.52 0.00 -0.00 0.00 -1.01 0.00 0.00 64.21 63.72 3kcr n SER 108 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 3kcr s ASP 109 N 1.35 6.23 0.00 6.43 1.11 -1.26 -0.46 116.67 130.07 3kcr s ASP 109 Ca 0.00 0.68 0.12 0.00 0.18 0.00 0.00 52.55 53.53 3kcr s ASP 109 Cb 0.00 -2.10 0.74 0.00 1.07 0.00 0.00 42.92 42.64 3kcr s ASP 109 CO 0.00 -0.48 1.17 0.54 1.18 0.00 0.00 175.17 177.58