#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr n LYS 3 N 0.00 0.00 0.00 -0.67 2.85 -1.26 -3.60 118.16 115.48 3kcr n LYS 3 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 3kcr n LYS 3 Cb 0.00 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.38 3kcr n LYS 3 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3kcr n LYS 4 N 0.00 0.00 -0.18 -1.58 5.02 -1.26 -4.37 118.16 115.79 3kcr n LYS 4 Ca 0.00 -0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3kcr n LYS 4 Cb 0.44 -0.29 0.00 0.00 -0.02 0.00 0.00 35.03 35.16 3kcr n LYS 4 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 3kcr n SER 5 N 0.00 0.00 0.04 4.39 7.64 -1.26 -4.61 113.62 119.82 3kcr n SER 5 Ca 0.00 -1.15 0.00 0.00 1.01 0.00 0.00 58.87 58.73 3kcr n SER 5 Cb 0.25 -0.03 0.00 0.00 -1.01 0.00 0.00 64.21 63.42 3kcr n SER 5 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3kcr n ALA 6 N 0.00 3.00 -0.14 -0.43 0.00 -1.26 -4.78 120.51 116.90 3kcr n ALA 6 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.50 3kcr n ALA 6 Cb 0.53 0.17 0.37 0.00 0.00 0.00 0.00 19.45 20.52 3kcr n ALA 6 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 3kcr h ARG 7 N 0.00 0.69 0.08 0.00 1.12 -1.79 -0.28 114.38 114.20 3kcr h ARG 7 Ca 0.00 -0.04 0.02 0.00 -1.11 0.00 0.00 59.98 58.85 3kcr h ARG 7 Cb 0.25 -0.16 -0.05 0.00 -0.01 0.00 0.00 29.97 30.01 3kcr h ARG 7 CO 0.00 0.46 -0.39 -0.84 -3.11 0.00 0.00 179.97 176.08 3kcr h ILE 8 N 0.71 0.20 -0.16 1.20 3.07 -1.82 0.18 117.51 120.89 3kcr h ILE 8 Ca 0.27 0.00 -0.03 0.00 1.55 0.00 0.00 64.86 66.65 3kcr h ILE 8 Cb 0.17 0.20 -0.01 0.00 -0.27 0.00 0.00 36.82 36.90 3kcr h ILE 8 CO -0.08 0.00 -0.02 -0.09 -1.05 0.00 0.00 178.15 176.91 3kcr h ARG 9 N -0.60 0.23 0.00 0.16 2.43 -1.62 0.37 114.38 115.35 3kcr h ARG 9 Ca 0.03 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3kcr h ARG 9 Cb 0.65 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.15 3kcr h ARG 9 CO -0.25 0.27 0.00 0.54 -1.51 0.00 0.00 179.97 179.02 3kcr n ARG 10 N -4.38 0.09 0.00 0.20 1.74 -0.20 -2.91 116.66 111.19 3kcr n ARG 10 Ca -0.01 0.13 0.00 0.00 -0.77 0.00 0.00 57.85 57.20 3kcr n ARG 10 Cb 0.18 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.12 3kcr n ARG 10 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kcr n ALA 11 N -1.44 1.24 0.42 7.54 0.00 0.60 -3.54 120.51 125.33 3kcr n ALA 11 Ca 0.06 -0.54 0.12 0.00 0.00 0.00 0.00 53.44 53.09 3kcr n ALA 11 Cb 0.22 0.00 0.26 0.00 0.00 0.00 0.00 19.45 19.93 3kcr n ALA 11 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 3kcr h THR 12 N 1.51 0.00 0.00 0.00 2.02 -0.22 -2.99 112.91 113.22 3kcr h THR 12 Ca 0.00 -0.72 -0.21 0.00 0.77 0.00 0.00 66.41 66.25 3kcr h THR 12 Cb 0.66 1.63 -0.04 0.00 -1.74 0.00 0.00 68.15 68.66 3kcr h THR 12 CO 0.00 0.00 -1.80 -2.11 0.37 0.00 0.00 175.52 171.98 3kcr n ARG 13 N -2.60 2.04 -0.03 6.66 1.85 -1.25 -4.53 116.66 118.80 3kcr n ARG 13 Ca 0.04 -0.01 -0.17 0.00 -1.00 0.00 0.00 57.85 56.72 3kcr n ARG 13 Cb 0.48 -1.30 -0.07 0.00 -1.05 0.00 0.00 32.46 30.51 3kcr n ARG 13 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3kcr h ALA 14 N 0.59 0.30 -0.01 2.89 0.00 -1.60 -3.11 119.26 118.32 3kcr h ALA 14 Ca -0.31 -0.57 0.00 0.00 0.00 0.00 0.00 54.91 54.03 3kcr h ALA 14 Cb 1.70 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.48 3kcr h ALA 14 CO 0.02 0.62 -0.35 0.54 0.00 0.00 0.00 179.25 180.07 3kcr n ARG 15 N -4.01 1.22 0.01 0.00 1.74 -1.13 -4.04 116.66 110.45 3kcr n ARG 15 Ca -0.07 -0.93 0.11 0.00 -0.77 0.00 0.00 57.85 56.19 3kcr n ARG 15 Cb 0.70 -1.48 -0.06 0.00 -1.02 0.00 0.00 32.46 30.60 3kcr n ARG 15 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 3kcr n ARG 16 N -0.08 0.31 0.16 5.56 3.00 -1.18 -4.11 116.66 120.32 3kcr n ARG 16 Ca 0.11 -0.05 0.04 0.00 -0.01 0.00 0.00 57.85 57.94 3kcr n ARG 16 Cb 0.44 -1.55 0.45 0.00 0.00 0.00 0.00 32.46 31.80 3kcr n ARG 16 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.63 177.41 3kcr h LYS 17 N 0.00 0.15 0.00 5.56 1.63 -1.69 -3.04 116.57 119.18 3kcr h LYS 17 Ca 0.00 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 3kcr h LYS 17 Cb 0.74 -0.02 0.00 0.00 -0.60 0.00 0.00 32.23 32.35 3kcr h LYS 17 CO 0.00 0.27 -1.06 1.28 -3.45 0.00 0.00 179.45 176.50 3kcr n LEU 18 N -4.33 0.62 -0.03 5.20 4.77 -1.26 -1.07 117.00 120.90 3kcr n LEU 18 Ca -0.01 -0.09 -0.13 0.00 -0.03 0.00 0.00 56.01 55.75 3kcr n LEU 18 Cb 0.23 -0.09 -0.08 0.00 -2.33 0.00 0.00 43.42 41.15 3kcr n LEU 18 CO 0.37 0.08 0.66 1.56 -1.33 0.00 0.00 177.39 178.72 3kcr h GLN 19 N 0.00 0.16 -0.58 3.23 4.20 -1.75 0.56 115.11 120.93 3kcr h GLN 19 Ca 0.00 -0.07 0.12 0.00 0.06 0.00 0.00 58.65 58.76 3kcr h GLN 19 Cb 0.70 -0.00 -0.10 0.00 0.30 0.00 0.00 27.48 28.37 3kcr h GLN 19 CO 0.00 0.54 -0.05 0.93 -0.67 0.00 0.00 178.83 179.58 3kcr h GLU 20 N -0.23 0.07 -0.24 1.46 5.08 -1.42 -1.76 114.58 117.55 3kcr h GLU 20 Ca 0.02 -0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 58.25 3kcr h GLU 20 Cb 0.50 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.72 3kcr h GLU 20 CO 0.01 0.05 -0.38 -0.07 -1.00 0.00 0.00 179.01 177.62 3kcr h LEU 21 N 0.07 0.57 0.00 1.33 3.38 -1.13 -3.46 115.31 116.06 3kcr h LEU 21 Ca 0.29 -0.24 0.00 0.00 0.09 0.00 0.00 57.88 58.02 3kcr h LEU 21 Cb 0.47 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.06 3kcr h LEU 21 CO -0.53 0.89 0.00 0.61 0.09 0.00 0.00 178.44 179.50 3kcr n GLY 22 N -0.08 0.91 3.77 0.83 0.00 0.10 -5.03 105.19 105.69 3kcr n GLY 22 Ca -0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 3kcr n GLY 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kcr s ALA 23 N -3.52 3.54 0.35 4.61 0.00 -0.67 -4.94 121.76 121.13 3kcr s ALA 23 Ca 0.00 1.38 -0.28 0.00 0.00 0.00 0.00 51.96 53.06 3kcr s ALA 23 Cb 0.00 -3.53 -0.10 0.00 0.00 0.00 0.00 23.12 19.49 3kcr s ALA 23 CO 0.00 -0.80 1.31 0.99 0.00 0.00 0.00 175.76 177.26 3kcr s THR 24 N -1.00 2.68 0.20 0.00 2.01 -1.26 -4.57 115.64 113.71 3kcr s THR 24 Ca 0.51 0.67 0.10 0.00 0.31 0.00 0.00 61.69 63.28 3kcr s THR 24 Cb -0.42 -3.41 -0.04 0.00 0.01 0.00 0.00 72.50 68.63 3kcr s THR 24 CO 0.55 0.14 -0.13 0.00 -0.69 0.00 0.00 174.62 174.49 3kcr s ARG 25 N -1.93 1.91 -0.45 4.92 1.70 -1.26 -3.98 118.95 119.85 3kcr s ARG 25 Ca 0.51 -1.39 -0.10 0.00 -0.47 0.00 0.00 55.73 54.28 3kcr s ARG 25 Cb -0.39 -2.04 0.10 0.00 -0.57 0.00 0.00 34.95 32.05 3kcr s ARG 25 CO 0.52 0.41 0.32 -1.17 -1.08 0.00 0.00 175.30 174.30 3kcr s LEU 26 N -2.93 5.52 0.03 -1.89 2.96 -1.26 -3.28 118.68 117.83 3kcr s LEU 26 Ca 0.25 -1.74 -0.27 0.00 -0.22 0.00 0.00 54.13 52.15 3kcr s LEU 26 Cb -0.08 -2.02 -0.05 0.00 0.50 0.00 0.00 46.19 44.55 3kcr s LEU 26 CO 0.14 -0.64 0.85 -0.69 -1.32 0.00 0.00 176.35 174.69 3kcr s VAL 27 N 1.40 4.77 -0.08 1.68 1.01 -1.25 -4.39 120.40 123.54 3kcr s VAL 27 Ca 0.05 1.79 0.04 0.00 0.00 0.00 0.00 61.98 63.86 3kcr s VAL 27 Cb -0.25 -4.20 0.00 0.00 0.00 0.00 0.00 36.38 31.94 3kcr s VAL 27 CO 0.01 0.29 -0.21 0.68 0.00 0.00 0.00 175.10 175.87 3kcr s VAL 28 N 0.35 1.80 -0.15 2.92 -7.23 -1.26 -3.68 120.40 113.15 3kcr s VAL 28 Ca 0.43 -0.88 0.00 0.00 -1.81 0.00 0.00 61.98 59.73 3kcr s VAL 28 Cb -0.21 -1.56 -0.00 0.00 0.56 0.00 0.00 36.38 35.17 3kcr s VAL 28 CO 0.25 0.50 -0.15 -2.28 -0.31 0.00 0.00 175.10 173.11 3kcr s HIS 29 N 0.34 2.79 0.24 2.82 2.46 -1.17 -4.95 115.29 117.82 3kcr s HIS 29 Ca -0.15 -0.96 0.07 0.00 0.47 0.00 0.00 55.06 54.48 3kcr s HIS 29 Cb -0.17 -1.89 -0.04 0.00 -0.13 0.00 0.00 32.58 30.36 3kcr s HIS 29 CO 0.07 -0.43 0.20 0.50 -2.47 0.00 0.00 174.74 172.60 3kcr s ARG 30 N 0.75 2.94 0.00 2.88 3.52 -1.26 -0.63 118.95 127.15 3kcr s ARG 30 Ca -0.06 -1.03 -0.26 0.00 -0.13 0.00 0.00 55.73 54.25 3kcr s ARG 30 Cb -0.15 -2.58 0.06 0.00 -1.56 0.00 0.00 34.95 30.72 3kcr s ARG 30 CO 0.01 0.41 0.58 0.95 -0.81 0.00 0.00 175.30 176.44 3kcr s THR 31 N -2.10 0.02 -0.21 4.11 -4.23 -1.12 -4.90 115.64 107.21 3kcr s THR 31 Ca 0.33 -0.12 0.20 0.00 -1.18 0.00 0.00 61.69 60.91 3kcr s THR 31 Cb -0.08 -0.95 0.01 0.00 1.34 0.00 0.00 72.50 72.82 3kcr s THR 31 CO 0.25 -0.07 1.10 1.55 -0.54 0.00 0.00 174.62 176.91 3kcr h PRO 32 N 2.94 0.00 0.00 3.99 0.13 -1.96 -3.05 132.00 134.05 3kcr h PRO 32 Ca -0.29 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.66 3kcr h PRO 32 Cb 1.18 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.28 3kcr h PRO 32 CO 0.40 0.16 -1.80 0.54 -0.23 0.00 0.00 178.00 177.07 3kcr n ARG 33 N -2.88 0.65 -4.38 0.86 1.74 -1.26 -4.36 116.66 107.03 3kcr n ARG 33 Ca -0.02 0.06 -0.21 0.00 -0.77 0.00 0.00 57.85 56.91 3kcr n ARG 33 Cb 0.67 -1.66 -0.09 0.00 -1.02 0.00 0.00 32.46 30.36 3kcr n ARG 33 CO 0.00 0.00 0.00 -1.01 -1.52 0.00 0.00 177.63 175.10 3kcr s HIS 34 N -2.97 1.68 -0.05 -1.55 3.76 -1.15 -0.82 115.29 114.19 3kcr s HIS 34 Ca -0.06 -1.35 -0.03 0.00 -0.15 0.00 0.00 55.06 53.46 3kcr s HIS 34 Cb 0.09 -0.94 0.02 0.00 1.11 0.00 0.00 32.58 32.86 3kcr s HIS 34 CO 0.84 -0.47 0.12 -1.50 -0.85 0.00 0.00 174.74 172.88 3kcr s ILE 35 N -3.48 -0.02 0.17 0.60 1.10 -0.45 -2.80 121.20 116.31 3kcr s ILE 35 Ca 0.33 0.06 0.09 0.00 -0.51 0.00 0.00 60.65 60.62 3kcr s ILE 35 Cb 0.04 -0.18 -0.04 0.00 0.15 0.00 0.00 42.46 42.43 3kcr s ILE 35 CO 0.18 0.02 -0.20 -0.31 -2.11 0.00 0.00 174.94 172.52 3kcr s TYR 36 N 0.42 1.93 -0.28 3.50 4.12 0.20 -1.45 117.35 125.79 3kcr s TYR 36 Ca -0.03 -0.44 -0.07 0.00 0.02 0.00 0.00 57.07 56.55 3kcr s TYR 36 Cb -0.04 -0.96 0.14 0.00 -1.52 0.00 0.00 41.96 39.57 3kcr s TYR 36 CO -0.02 0.36 0.58 0.00 0.02 0.00 0.00 175.55 176.50 3kcr s ALA 37 N -1.91 -1.90 -0.02 3.71 0.00 -1.26 -3.06 121.76 117.32 3kcr s ALA 37 Ca 0.16 2.01 -0.02 0.00 0.00 0.00 0.00 51.96 54.11 3kcr s ALA 37 Cb -0.06 -1.79 0.01 0.00 0.00 0.00 0.00 23.12 21.27 3kcr s ALA 37 CO 0.07 -1.02 0.05 -0.65 0.00 0.00 0.00 175.76 174.22 3kcr s GLN 38 N 2.82 0.06 -0.61 0.00 -0.21 -1.24 -2.51 119.66 117.96 3kcr s GLN 38 Ca 0.02 0.09 -0.12 0.00 0.02 0.00 0.00 55.36 55.38 3kcr s GLN 38 Cb -0.13 0.01 0.16 0.00 1.00 0.00 0.00 33.01 34.04 3kcr s GLN 38 CO -0.18 -0.02 0.52 0.08 -2.12 0.00 0.00 175.29 173.56 3kcr s VAL 39 N 0.13 4.82 0.41 1.09 1.01 -0.34 -3.97 120.40 123.54 3kcr s VAL 39 Ca -0.01 -2.06 -0.19 0.00 0.00 0.00 0.00 61.98 59.72 3kcr s VAL 39 Cb -0.02 -4.08 -0.10 0.00 0.00 0.00 0.00 36.38 32.18 3kcr s VAL 39 CO -0.00 -0.89 0.90 -0.63 0.00 0.00 0.00 175.10 174.48 3kcr s ILE 40 N 0.90 4.47 0.76 2.22 -1.09 -1.21 0.40 121.20 127.65 3kcr s ILE 40 Ca 0.10 1.33 -0.08 0.00 -2.23 0.00 0.00 60.65 59.77 3kcr s ILE 40 Cb -0.22 -3.61 0.10 0.00 -1.58 0.00 0.00 42.46 37.15 3kcr s ILE 40 CO -0.02 -0.31 1.08 0.00 -1.23 0.00 0.00 174.94 174.45 3kcr s ALA 41 N -2.16 3.02 0.37 9.38 0.00 -0.45 -4.31 121.76 127.59 3kcr s ALA 41 Ca 0.60 -1.06 0.21 0.00 0.00 0.00 0.00 51.96 51.71 3kcr s ALA 41 Cb -0.09 -2.59 1.11 0.00 0.00 0.00 0.00 23.12 21.55 3kcr s ALA 41 CO 0.15 -1.56 1.96 -1.00 0.00 0.00 0.00 175.76 175.31 3kcr h PRO 42 N -0.82 0.00 0.19 0.00 0.13 -1.92 -2.38 132.00 127.21 3kcr h PRO 42 Ca -0.43 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.40 3kcr h PRO 42 Cb 1.30 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.45 3kcr h PRO 42 CO 0.54 0.22 -1.40 -2.95 -0.23 0.00 0.00 178.00 174.18 3kcr h ASN 43 N 0.00 0.64 0.00 1.44 -1.07 -1.93 -3.49 115.58 111.18 3kcr h ASN 43 Ca -0.00 -0.92 0.00 0.00 0.07 0.00 0.00 56.30 55.45 3kcr h ASN 43 Cb 0.49 -0.21 0.00 0.00 -2.07 0.00 0.00 38.32 36.53 3kcr h ASN 43 CO 0.03 1.65 0.00 0.61 0.07 0.00 0.00 177.43 179.79 3kcr n GLY 44 N 1.75 2.42 0.23 9.14 0.00 -0.90 -4.81 105.19 113.02 3kcr n GLY 44 Ca -0.19 0.00 0.14 0.00 0.00 0.00 0.00 46.02 45.96 3kcr n GLY 44 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 3kcr h SER 45 N 0.00 0.00 -3.13 1.61 0.02 -1.94 -3.32 113.55 106.79 3kcr h SER 45 Ca 0.00 0.00 -0.60 0.00 -0.84 0.00 0.00 61.79 60.35 3kcr h SER 45 Cb 0.00 0.00 -0.08 0.00 0.14 0.00 0.00 62.40 62.46 3kcr h SER 45 CO 0.00 0.00 -0.29 -0.70 -1.14 0.00 0.00 176.83 174.70 3kcr s GLU 46 N -3.35 4.06 -0.17 3.45 2.12 -1.26 -5.06 118.70 118.49 3kcr s GLU 46 Ca 0.05 0.20 -0.04 0.00 0.36 0.00 0.00 54.97 55.55 3kcr s GLU 46 Cb 0.07 -3.33 -0.03 0.00 0.26 0.00 0.00 34.13 31.10 3kcr s GLU 46 CO 0.62 0.44 -0.03 0.08 -0.54 0.00 0.00 175.26 175.83 3kcr s VAL 47 N -0.18 3.88 -0.12 3.70 1.01 -1.25 -1.34 120.40 126.10 3kcr s VAL 47 Ca 0.20 -0.36 -0.24 0.00 0.00 0.00 0.00 61.98 61.58 3kcr s VAL 47 Cb -0.14 -2.71 -0.27 0.00 0.00 0.00 0.00 36.38 33.26 3kcr s VAL 47 CO 0.08 0.48 0.70 -0.07 0.00 0.00 0.00 175.10 176.29 3kcr h LEU 48 N 6.92 0.18 -7.90 3.92 4.07 -0.38 -3.48 115.31 118.64 3kcr h LEU 48 Ca -0.32 -0.90 -0.07 0.00 0.08 0.00 0.00 57.88 56.66 3kcr h LEU 48 Cb 1.19 -0.06 -0.12 0.00 1.08 0.00 0.00 40.66 42.75 3kcr h LEU 48 CO 0.62 1.25 -0.20 0.68 -1.08 0.00 0.00 178.44 179.72 3kcr s VAL 49 N -2.33 0.06 -0.29 1.22 -7.23 -1.26 -5.02 120.40 105.55 3kcr s VAL 49 Ca -0.19 -1.14 -0.13 0.00 -1.81 0.00 0.00 61.98 58.71 3kcr s VAL 49 Cb 0.00 -1.69 0.12 0.00 0.56 0.00 0.00 36.38 35.37 3kcr s VAL 49 CO 0.73 -0.26 0.72 0.00 -0.31 0.00 0.00 175.10 175.97 3kcr s ALA 50 N -3.92 -2.07 -0.34 1.32 0.00 -1.26 -1.20 121.76 114.29 3kcr s ALA 50 Ca 0.13 2.34 0.09 0.00 0.00 0.00 0.00 51.96 54.52 3kcr s ALA 50 Cb 0.02 -1.68 0.45 0.00 0.00 0.00 0.00 23.12 21.91 3kcr s ALA 50 CO -0.02 -0.70 1.13 0.00 0.00 0.00 0.00 175.76 176.17 3kcr n ALA 51 N 4.89 4.60 -0.59 0.00 0.00 -1.05 -4.91 120.51 123.45 3kcr n ALA 51 Ca -0.15 -3.78 -0.25 0.00 0.00 0.00 0.00 53.44 49.26 3kcr n ALA 51 Cb 0.53 -0.51 0.16 0.00 0.00 0.00 0.00 19.45 19.63 3kcr n ALA 51 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3kcr n SER 52 N -0.57 -2.82 -0.34 0.00 7.64 -1.05 -4.60 113.62 111.89 3kcr n SER 52 Ca 0.35 -0.30 0.13 0.00 1.01 0.00 0.00 58.87 60.07 3kcr n SER 52 Cb 0.84 -0.83 0.42 0.00 -1.01 0.00 0.00 64.21 63.62 3kcr n SER 52 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 3kcr n THR 53 N -4.44 0.00 0.30 0.44 -2.24 -0.53 -2.38 114.28 105.43 3kcr n THR 53 Ca 0.04 -0.18 0.12 0.00 -2.27 0.00 0.00 64.05 61.76 3kcr n THR 53 Cb 0.49 0.47 0.21 0.00 -2.10 0.00 0.00 70.33 69.39 3kcr n THR 53 CO 0.00 0.00 0.00 1.62 -0.57 0.00 0.00 175.07 176.12 3kcr h VAL 54 N 1.69 0.00 -3.53 2.28 3.04 -1.93 -3.38 116.25 114.42 3kcr h VAL 54 Ca 0.00 -0.89 -0.52 0.00 -1.01 0.00 0.00 66.70 64.28 3kcr h VAL 54 Cb 0.52 1.84 0.04 0.00 -2.01 0.00 0.00 31.29 31.68 3kcr h VAL 54 CO 0.00 0.00 0.66 -1.61 -1.01 0.00 0.00 177.57 175.61 3kcr s GLU 55 N -3.20 4.37 0.00 4.17 2.02 -1.00 -4.92 118.70 120.14 3kcr s GLU 55 Ca 0.07 2.13 0.17 0.00 0.02 0.00 0.00 54.97 57.37 3kcr s GLU 55 Cb 0.07 -3.15 0.08 0.00 0.10 0.00 0.00 34.13 31.24 3kcr s GLU 55 CO 0.66 -0.24 0.99 1.63 0.02 0.00 0.00 175.26 178.32 3kcr n LYS 56 N 2.04 1.53 -0.13 1.61 4.76 -1.26 -2.79 118.16 123.92 3kcr n LYS 56 Ca 0.04 -1.27 -0.11 0.00 -2.87 0.00 0.00 58.31 54.10 3kcr n LYS 56 Cb 0.42 -1.32 -0.02 0.00 -1.84 0.00 0.00 35.03 32.27 3kcr n LYS 56 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kcr h ALA 57 N 3.26 0.51 0.37 7.82 0.00 -1.91 -2.83 119.26 126.47 3kcr h ALA 57 Ca 0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 3kcr h ALA 57 Cb 0.67 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3kcr h ALA 57 CO 0.00 0.34 -0.18 0.82 0.00 0.00 0.00 179.25 180.23 3kcr h ILE 58 N 0.50 0.00 -1.28 0.00 1.08 -1.83 -3.33 117.51 112.66 3kcr h ILE 58 Ca 0.10 -0.01 0.37 0.00 -0.39 0.00 0.00 64.86 64.92 3kcr h ILE 58 Cb 0.56 0.00 -0.06 0.00 -3.07 0.00 0.00 36.82 34.25 3kcr h ILE 58 CO 0.03 0.00 0.90 0.00 -0.69 0.00 0.00 178.15 178.39 3kcr h ALA 59 N -1.76 3.08 -0.59 1.87 0.00 -1.58 -2.58 119.26 117.70 3kcr h ALA 59 Ca -0.05 -0.02 0.12 0.00 0.00 0.00 0.00 54.91 54.95 3kcr h ALA 59 Cb 0.38 0.10 -0.09 0.00 0.00 0.00 0.00 17.79 18.18 3kcr h ALA 59 CO 0.08 -1.47 0.07 1.49 0.00 0.00 0.00 179.25 179.42 3kcr h GLU 60 N 0.06 0.18 -1.18 0.00 4.81 -1.60 -3.14 114.58 113.71 3kcr h GLU 60 Ca 0.63 -0.01 -0.67 0.00 -0.13 0.00 0.00 59.36 59.19 3kcr h GLU 60 Cb 2.38 -0.04 -0.28 0.00 0.63 0.00 0.00 28.75 31.44 3kcr h GLU 60 CO -0.07 0.12 0.87 1.04 -0.73 0.00 0.00 179.01 180.24 3kcr n GLN 61 N -5.20 2.63 -3.80 1.92 6.02 -0.97 -4.92 117.38 113.06 3kcr n GLN 61 Ca 0.08 -3.19 -0.12 0.00 -0.01 0.00 0.00 57.00 53.76 3kcr n GLN 61 Cb 0.33 -2.24 -0.11 0.00 1.02 0.00 0.00 30.24 29.24 3kcr n GLN 61 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 3kcr s LEU 62 N -3.71 1.15 0.12 1.08 1.43 -1.19 -5.03 118.68 112.53 3kcr s LEU 62 Ca 0.61 0.34 -0.16 0.00 -1.03 0.00 0.00 54.13 53.89 3kcr s LEU 62 Cb 0.48 0.83 -0.03 0.00 0.03 0.00 0.00 46.19 47.50 3kcr s LEU 62 CO -0.07 -0.16 1.59 0.50 0.23 0.00 0.00 176.35 178.45 3kcr h LYS 63 N 5.39 0.62 -3.33 1.70 3.64 -1.91 -3.45 116.57 119.23 3kcr h LYS 63 Ca -0.27 -0.17 -0.10 0.00 -1.27 0.00 0.00 60.65 58.84 3kcr h LYS 63 Cb 1.19 -0.07 -0.18 0.00 -0.41 0.00 0.00 32.23 32.77 3kcr h LYS 63 CO 0.37 0.69 -0.29 -0.47 -2.27 0.00 0.00 179.45 177.47 3kcr s TYR 64 N -5.17 -0.07 -2.55 1.91 5.04 -1.26 -5.04 117.35 110.21 3kcr s TYR 64 Ca -0.13 -0.05 0.23 0.00 -2.44 0.00 0.00 57.07 54.68 3kcr s TYR 64 Cb 0.10 0.06 0.37 0.00 0.35 0.00 0.00 41.96 42.84 3kcr s TYR 64 CO 0.77 -0.46 1.36 0.25 -1.34 0.00 0.00 175.55 176.13 3kcr n THR 65 N 0.73 0.40 -3.82 4.34 -2.24 -0.89 -4.30 114.28 108.50 3kcr n THR 65 Ca -0.19 -0.70 -0.28 0.00 -2.27 0.00 0.00 64.05 60.61 3kcr n THR 65 Cb 0.59 1.09 -0.12 0.00 -2.10 0.00 0.00 70.33 69.79 3kcr n THR 65 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kcr n GLY 66 N 1.46 3.92 0.03 3.38 0.00 -0.00 -1.35 105.19 112.62 3kcr n GLY 66 Ca 0.18 -2.49 0.00 0.00 0.00 0.00 0.00 46.02 43.71 3kcr n GLY 66 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3kcr n ASN 67 N 1.94 0.00 0.00 1.61 5.15 -1.26 -4.80 115.26 117.90 3kcr n ASN 67 Ca 0.22 -1.01 0.00 0.00 -0.60 0.00 0.00 54.58 53.18 3kcr n ASN 67 Cb 0.37 -0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.61 3kcr n ASN 67 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 3kcr n LYS 68 N 0.00 -0.05 0.00 1.20 5.02 -1.26 -4.49 118.16 118.58 3kcr n LYS 68 Ca 0.00 0.01 0.00 0.00 -2.02 0.00 0.00 58.31 56.30 3kcr n LYS 68 Cb 0.50 -2.96 0.00 0.00 -0.02 0.00 0.00 35.03 32.56 3kcr n LYS 68 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 3kcr n ASP 69 N -0.02 0.00 0.21 4.39 3.85 -1.26 -4.23 116.55 119.48 3kcr n ASP 69 Ca 0.00 0.00 0.10 0.00 -0.71 0.00 0.00 54.79 54.18 3kcr n ASP 69 Cb 0.01 0.00 0.30 0.00 -1.35 0.00 0.00 41.12 40.08 3kcr n ASP 69 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3kcr h ALA 70 N 0.00 0.93 0.00 2.12 0.00 -1.82 -1.93 119.26 118.55 3kcr h ALA 70 Ca 0.00 -0.15 -0.19 0.00 0.00 0.00 0.00 54.91 54.57 3kcr h ALA 70 Cb 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 3kcr h ALA 70 CO 0.00 0.21 -0.89 0.00 0.00 0.00 0.00 179.25 178.57 3kcr h ALA 71 N 1.83 0.43 -0.63 0.00 0.00 -1.79 -2.58 119.26 116.53 3kcr h ALA 71 Ca -0.00 -0.81 -0.30 0.00 0.00 0.00 0.00 54.91 53.79 3kcr h ALA 71 Cb 0.94 -0.14 -0.18 0.00 0.00 0.00 0.00 17.79 18.41 3kcr h ALA 71 CO 0.02 1.12 0.24 0.00 0.00 0.00 0.00 179.25 180.63 3kcr n ALA 72 N -2.33 4.75 -0.23 0.00 0.00 -0.50 -2.53 120.51 119.67 3kcr n ALA 72 Ca 0.00 -2.91 0.00 0.00 0.00 0.00 0.00 53.44 50.53 3kcr n ALA 72 Cb 0.89 -1.06 0.00 0.00 0.00 0.00 0.00 19.45 19.28 3kcr n ALA 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 73 N -0.99 1.47 -0.04 0.00 0.00 -0.75 -4.25 120.51 115.96 3kcr n ALA 73 Ca 0.43 -0.20 0.01 0.00 0.00 0.00 0.00 53.44 53.69 3kcr n ALA 73 Cb 1.31 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 20.64 3kcr n ALA 73 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 3kcr n VAL 74 N -0.24 0.43 0.07 0.00 0.24 -0.98 -3.99 118.33 113.86 3kcr n VAL 74 Ca 0.00 -0.46 -0.09 0.00 -2.04 0.00 0.00 64.34 61.74 3kcr n VAL 74 Cb 0.06 -0.19 -0.13 0.00 -1.47 0.00 0.00 33.84 32.11 3kcr n VAL 74 CO 0.00 0.00 0.00 1.23 -2.14 0.00 0.00 176.83 175.92 3kcr h GLY 75 N 2.81 0.08 0.52 7.63 0.00 -1.72 -1.84 103.07 110.55 3kcr h GLY 75 Ca -0.17 -0.20 -0.01 0.00 0.00 0.00 0.00 47.33 46.94 3kcr h GLY 75 CO 0.01 0.17 -0.14 0.50 0.00 0.00 0.00 176.54 177.09 3kcr h LYS 76 N 0.02 -0.37 -0.62 4.80 1.79 -1.72 -3.10 116.57 117.37 3kcr h LYS 76 Ca -0.05 0.03 -0.03 0.00 -2.18 0.00 0.00 60.65 58.41 3kcr h LYS 76 Cb 1.83 0.08 -0.03 0.00 -1.58 0.00 0.00 32.23 32.53 3kcr h LYS 76 CO 0.15 -0.02 0.25 0.00 -1.08 0.00 0.00 179.45 178.75 3kcr h ALA 77 N -0.41 1.28 -0.37 3.86 0.00 -1.67 0.09 119.26 122.05 3kcr h ALA 77 Ca -0.04 -0.16 -0.09 0.00 0.00 0.00 0.00 54.91 54.62 3kcr h ALA 77 Cb 0.52 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 3kcr h ALA 77 CO 0.06 0.53 -0.12 -0.24 0.00 0.00 0.00 179.25 179.49 3kcr h VAL 78 N 0.88 1.28 0.00 0.00 3.04 -1.52 -1.47 116.25 118.46 3kcr h VAL 78 Ca 0.21 -1.22 0.00 0.00 -1.01 0.00 0.00 66.70 64.68 3kcr h VAL 78 Cb 0.16 1.30 0.00 0.00 -2.01 0.00 0.00 31.29 30.75 3kcr h VAL 78 CO -0.02 0.40 0.00 0.00 -1.01 0.00 0.00 177.57 176.94 3kcr h ALA 79 N 0.81 1.00 0.00 3.17 0.00 -1.41 0.55 119.26 123.38 3kcr h ALA 79 Ca 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 3kcr h ALA 79 Cb 0.65 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 3kcr h ALA 79 CO 0.04 0.00 -0.52 0.93 0.00 0.00 0.00 179.25 179.70 3kcr h GLU 80 N 0.00 0.00 -0.46 0.00 5.08 -0.95 -2.55 114.58 115.70 3kcr h GLU 80 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3kcr h GLU 80 Cb 0.84 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.09 3kcr h GLU 80 CO 0.00 0.20 0.00 0.54 -1.00 0.00 0.00 179.01 178.75 3kcr n ARG 81 N -3.04 2.29 -0.00 2.33 1.74 -0.56 -3.25 116.66 116.17 3kcr n ARG 81 Ca 0.01 -1.99 0.06 0.00 -0.77 0.00 0.00 57.85 55.17 3kcr n ARG 81 Cb 0.64 -1.46 -0.08 0.00 -1.02 0.00 0.00 32.46 30.54 3kcr n ARG 81 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kcr n ALA 82 N 1.14 3.64 0.13 7.54 0.00 0.08 -4.44 120.51 128.61 3kcr n ALA 82 Ca 0.19 -0.37 -0.01 0.00 0.00 0.00 0.00 53.44 53.25 3kcr n ALA 82 Cb 0.50 -0.48 0.23 0.00 0.00 0.00 0.00 19.45 19.70 3kcr n ALA 82 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3kcr h LEU 83 N 0.00 0.09 -1.32 0.00 3.38 -1.47 -2.76 115.31 113.22 3kcr h LEU 83 Ca 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.93 3kcr h LEU 83 Cb 0.34 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.06 3kcr h LEU 83 CO 0.00 0.57 0.00 -1.84 0.09 0.00 0.00 178.44 177.26 3kcr n GLU 84 N -3.95 1.89 -0.00 1.13 0.28 -1.26 -1.87 120.64 116.87 3kcr n GLU 84 Ca -0.02 -1.32 0.09 0.00 -0.16 0.00 0.00 57.16 55.75 3kcr n GLU 84 Cb 0.52 -1.45 -0.11 0.00 1.43 0.00 0.00 31.44 31.83 3kcr n GLU 84 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 3kcr n LYS 85 N 0.57 0.90 -0.28 3.44 4.76 -1.08 -4.97 118.16 121.50 3kcr n LYS 85 Ca 0.17 -0.04 0.00 0.00 -2.87 0.00 0.00 58.31 55.58 3kcr n LYS 85 Cb 0.42 -1.38 0.00 0.00 -1.84 0.00 0.00 35.03 32.23 3kcr n LYS 85 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3kcr n GLY 86 N 1.43 0.67 3.85 0.72 0.00 -0.78 -5.05 105.19 106.03 3kcr n GLY 86 Ca 0.02 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.81 3kcr n GLY 86 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3kcr s ILE 87 N -2.48 4.66 0.00 -0.61 -4.36 -1.06 -5.01 121.20 112.33 3kcr s ILE 87 Ca 0.00 -1.18 0.00 0.00 -0.26 0.00 0.00 60.65 59.21 3kcr s ILE 87 Cb 0.00 -3.47 0.00 0.00 1.25 0.00 0.00 42.46 40.24 3kcr s ILE 87 CO 0.00 -0.25 0.35 0.29 0.24 0.00 0.00 174.94 175.57 3kcr n LYS 88 N -0.92 0.00 -3.44 0.37 4.76 -1.26 -4.00 118.16 113.67 3kcr n LYS 88 Ca -0.08 -0.30 -0.12 0.00 -2.87 0.00 0.00 58.31 54.94 3kcr n LYS 88 Cb 0.56 -0.25 -0.02 0.00 -1.84 0.00 0.00 35.03 33.48 3kcr n LYS 88 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3kcr s ASP 89 N -0.11 -0.54 0.33 4.39 1.01 -1.26 -3.89 116.67 116.60 3kcr s ASP 89 Ca 0.00 0.06 -0.17 0.00 0.71 0.00 0.00 52.55 53.15 3kcr s ASP 89 Cb 0.00 0.56 0.03 0.00 1.01 0.00 0.00 42.92 44.52 3kcr s ASP 89 CO 0.00 -0.88 0.72 0.68 0.21 0.00 0.00 175.17 175.90 3kcr s VAL 90 N -3.41 0.00 -0.11 -1.27 -7.23 -1.24 -4.98 120.40 102.17 3kcr s VAL 90 Ca 0.01 -1.06 0.02 0.00 -1.81 0.00 0.00 61.98 59.13 3kcr s VAL 90 Cb -0.01 -2.43 0.01 0.00 0.56 0.00 0.00 36.38 34.52 3kcr s VAL 90 CO -0.10 0.00 -0.16 -0.44 -0.31 0.00 0.00 175.10 174.09 3kcr s SER 91 N -3.01 2.49 0.00 4.85 0.01 -1.26 -4.63 113.70 112.16 3kcr s SER 91 Ca 0.15 -0.44 -0.30 0.00 1.31 0.00 0.00 55.95 56.67 3kcr s SER 91 Cb -0.05 -1.12 -0.04 0.00 0.21 0.00 0.00 66.02 65.02 3kcr s SER 91 CO 0.10 0.02 1.11 0.12 0.41 0.00 0.00 173.24 175.00 3kcr s PHE 92 N 0.95 3.46 -0.41 2.43 5.36 -1.26 -4.36 117.98 124.16 3kcr s PHE 92 Ca -0.07 1.43 0.04 0.00 -0.96 0.00 0.00 56.93 57.37 3kcr s PHE 92 Cb -0.15 -3.31 0.11 0.00 -0.34 0.00 0.00 43.02 39.34 3kcr s PHE 92 CO -0.01 -0.80 0.14 0.34 -1.46 0.00 0.00 175.22 173.43 3kcr s ASP 93 N 1.14 4.62 0.13 6.13 3.68 -1.26 -4.96 116.67 126.14 3kcr s ASP 93 Ca 0.55 -2.48 0.27 0.00 2.13 0.00 0.00 52.55 53.02 3kcr s ASP 93 Cb -0.25 -1.64 0.97 0.00 -1.45 0.00 0.00 42.92 40.55 3kcr s ASP 93 CO 0.26 -0.33 1.82 -2.11 0.13 0.00 0.00 175.17 174.95 3kcr n ARG 94 N 3.83 0.16 -1.57 4.34 1.85 -1.26 -4.67 116.66 119.34 3kcr n ARG 94 Ca 0.04 0.15 -0.00 0.00 -1.00 0.00 0.00 57.85 57.04 3kcr n ARG 94 Cb 0.38 -1.69 -0.00 0.00 -1.05 0.00 0.00 32.46 30.10 3kcr n ARG 94 CO 0.00 0.00 0.00 0.43 -0.01 0.00 0.00 177.63 178.05 3kcr n SER 95 N -1.97 -1.88 0.00 2.89 7.64 -1.26 -2.59 113.62 116.45 3kcr n SER 95 Ca 0.06 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.94 3kcr n SER 95 Cb 0.38 -0.52 0.00 0.00 -1.01 0.00 0.00 64.21 63.07 3kcr n SER 95 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3kcr n GLY 96 N -1.86 0.44 3.16 0.23 0.00 -1.23 -4.64 105.19 101.29 3kcr n GLY 96 Ca -0.00 -0.95 -0.34 0.00 0.00 0.00 0.00 46.02 44.73 3kcr n GLY 96 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kcr s PHE 97 N -2.00 3.04 0.37 1.61 0.08 -1.07 -4.61 117.98 115.41 3kcr s PHE 97 Ca 0.00 -1.73 -0.28 0.00 0.12 0.00 0.00 56.93 55.05 3kcr s PHE 97 Cb 0.00 -2.00 -0.10 0.00 -0.57 0.00 0.00 43.02 40.35 3kcr s PHE 97 CO 0.00 -0.78 1.38 -0.65 -0.10 0.00 0.00 175.22 175.07 3kcr s GLN 98 N 1.27 4.13 -1.01 0.44 -1.52 -1.26 -4.81 119.66 116.90 3kcr s GLN 98 Ca -0.01 2.34 -0.24 0.00 -1.95 0.00 0.00 55.36 55.50 3kcr s GLN 98 Cb -0.16 -2.93 -0.10 0.00 -0.22 0.00 0.00 33.01 29.60 3kcr s GLN 98 CO -0.06 -0.43 2.02 -0.47 -0.25 0.00 0.00 175.29 176.10 3kcr s TYR 99 N -1.17 1.70 0.08 0.91 6.04 -1.26 -4.70 117.35 118.96 3kcr s TYR 99 Ca 0.53 0.96 -0.26 0.00 0.04 0.00 0.00 57.07 58.34 3kcr s TYR 99 Cb -0.42 -3.86 0.07 0.00 -1.04 0.00 0.00 41.96 36.71 3kcr s TYR 99 CO 0.56 -1.40 0.62 -1.01 -1.54 0.00 0.00 175.55 172.78 3kcr s HIS 100 N 11.89 -0.57 0.00 4.97 3.76 -1.26 -4.79 115.29 129.29 3kcr s HIS 100 Ca 0.74 0.61 0.00 0.00 -0.15 0.00 0.00 55.06 56.25 3kcr s HIS 100 Cb -0.05 0.50 0.00 0.00 1.11 0.00 0.00 32.58 34.13 3kcr s HIS 100 CO 0.08 -0.76 0.00 0.41 -0.85 0.00 0.00 174.74 173.62 3kcr n GLY 101 N 0.10 2.49 0.37 -2.22 0.00 -1.26 -0.74 105.19 103.93 3kcr n GLY 101 Ca -0.18 0.33 0.07 0.00 0.00 0.00 0.00 46.02 46.23 3kcr n GLY 101 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kcr h ARG 102 N 0.00 0.95 0.01 1.61 3.08 -1.86 0.31 114.38 118.49 3kcr h ARG 102 Ca 0.00 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 59.99 3kcr h ARG 102 Cb 0.00 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 29.83 3kcr h ARG 102 CO 0.00 0.63 -0.01 0.28 -1.07 0.00 0.00 179.97 179.81 3kcr h VAL 103 N 0.98 1.00 -0.01 2.04 2.07 -1.21 -0.75 116.25 120.37 3kcr h VAL 103 Ca 0.46 -0.02 0.00 0.00 0.82 0.00 0.00 66.70 67.96 3kcr h VAL 103 Cb 0.42 1.01 0.00 0.00 -1.52 0.00 0.00 31.29 31.20 3kcr h VAL 103 CO -0.22 0.01 -0.23 0.00 0.02 0.00 0.00 177.57 177.15 3kcr n GLN 104 N -5.09 1.01 -0.99 1.57 10.64 -0.99 -2.93 117.38 120.60 3kcr n GLN 104 Ca -0.07 -0.62 -0.07 0.00 -1.83 0.00 0.00 57.00 54.41 3kcr n GLN 104 Cb 0.04 -1.49 0.17 0.00 -0.86 0.00 0.00 30.24 28.10 3kcr n GLN 104 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 3kcr n ALA 105 N -0.45 4.41 0.00 2.61 0.00 0.10 -2.94 120.51 124.24 3kcr n ALA 105 Ca 0.13 -3.31 0.00 0.00 0.00 0.00 0.00 53.44 50.26 3kcr n ALA 105 Cb 0.36 -0.64 0.00 0.00 0.00 0.00 0.00 19.45 19.17 3kcr n ALA 105 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3kcr n LEU 106 N -1.05 0.00 -2.52 0.00 0.00 -0.32 -1.41 117.00 111.70 3kcr n LEU 106 Ca 0.33 0.00 -0.31 0.00 0.00 0.00 0.00 56.01 56.03 3kcr n LEU 106 Cb 0.93 0.00 0.01 0.00 0.00 0.00 0.00 43.42 44.36 3kcr n LEU 106 CO 0.20 0.00 1.50 0.00 0.00 0.00 0.00 177.39 179.10 3kcr n ALA 107 N -0.86 6.28 -1.00 1.96 0.00 -1.15 -1.29 120.51 124.45 3kcr n ALA 107 Ca 0.00 -3.27 0.00 0.00 0.00 0.00 0.00 53.44 50.17 3kcr n ALA 107 Cb 0.04 -1.94 0.00 0.00 0.00 0.00 0.00 19.45 17.56 3kcr n ALA 107 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3kcr n ASP 108 N 0.07 0.00 0.00 0.00 3.85 -1.26 -4.54 116.55 114.67 3kcr n ASP 108 Ca 0.50 -0.37 0.00 0.00 -0.71 0.00 0.00 54.79 54.21 3kcr n ASP 108 Cb 0.47 0.00 0.00 0.00 -1.35 0.00 0.00 41.12 40.24 3kcr n ASP 108 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3kcr n ALA 109 N 0.00 0.50 0.74 2.12 0.00 -0.84 -4.58 120.51 118.44 3kcr n ALA 109 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 3kcr n ALA 109 Cb 0.19 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.71 3kcr n ALA 109 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 110 N -0.37 2.50 0.35 0.00 0.00 -0.41 -3.21 120.51 119.37 3kcr n ALA 110 Ca 0.00 -0.64 0.08 0.00 0.00 0.00 0.00 53.44 52.88 3kcr n ALA 110 Cb 0.00 -0.60 -0.11 0.00 0.00 0.00 0.00 19.45 18.74 3kcr n ALA 110 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3kcr n ARG 111 N 0.95 1.05 -3.44 0.00 0.63 -1.25 -3.83 116.66 110.77 3kcr n ARG 111 Ca 0.10 -0.08 -0.28 0.00 -0.92 0.00 0.00 57.85 56.67 3kcr n ARG 111 Cb 0.44 -1.33 -0.11 0.00 0.45 0.00 0.00 32.46 31.90 3kcr n ARG 111 CO 0.00 0.00 0.00 -1.83 -2.51 0.00 0.00 177.63 173.29 3kcr s GLU 112 N -2.86 0.66 -0.34 -0.14 -1.05 -1.13 -4.10 118.70 109.75 3kcr s GLU 112 Ca -0.00 -1.58 0.08 0.00 -0.15 0.00 0.00 54.97 53.32 3kcr s GLU 112 Cb 0.11 -1.35 0.30 0.00 -0.44 0.00 0.00 34.13 32.76 3kcr s GLU 112 CO 0.68 -1.26 1.28 0.00 0.95 0.00 0.00 175.26 176.91 3kcr n ALA 113 N 3.67 0.68 -0.93 -0.84 0.00 -1.20 -4.40 120.51 117.49 3kcr n ALA 113 Ca 0.17 -0.96 0.00 0.00 0.00 0.00 0.00 53.44 52.65 3kcr n ALA 113 Cb 0.40 -0.93 0.00 0.00 0.00 0.00 0.00 19.45 18.92 3kcr n ALA 113 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kcr n GLY 114 N -0.76 0.86 3.20 0.00 0.00 -1.26 -4.14 105.19 103.09 3kcr n GLY 114 Ca -0.11 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.75 3kcr n GLY 114 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kcr s LEU 115 N 0.00 2.41 0.29 0.99 1.02 -1.26 -4.54 118.68 117.60 3kcr s LEU 115 Ca 0.00 -0.82 -0.07 0.00 0.02 0.00 0.00 54.13 53.25 3kcr s LEU 115 Cb 0.00 -0.38 -0.00 0.00 0.02 0.00 0.00 46.19 45.82 3kcr s LEU 115 CO 0.00 -0.23 0.46 -1.10 0.02 0.00 0.00 176.35 175.50 3kcr s GLN 116 N -2.80 1.71 0.00 1.70 -1.52 -1.25 -2.82 119.66 114.68 3kcr s GLN 116 Ca 0.07 -1.52 0.30 0.00 -1.95 0.00 0.00 55.36 52.27 3kcr s GLN 116 Cb -0.03 0.45 1.58 0.00 -0.22 0.00 0.00 33.01 34.79 3kcr s GLN 116 CO 0.01 -0.71 2.04 1.19 -0.25 0.00 0.00 175.29 177.58