#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1krx s GLN 2 N 0.00 0.51 0.65 0.03 -0.21 -1.26 -5.02 119.66 114.37 1krx s GLN 2 Ca 0.00 0.63 0.40 0.00 0.02 0.00 0.00 55.36 56.41 1krx s GLN 2 Cb 0.00 0.24 2.23 0.00 1.00 0.00 0.00 33.01 36.48 1krx s GLN 2 CO 0.00 -0.07 2.30 0.07 -2.12 0.00 0.00 175.29 175.47 1krx h ARG 3 N 5.52 0.00 -2.17 2.91 0.11 -2.05 -3.47 114.38 115.23 1krx h ARG 3 Ca -0.27 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.81 1krx h ARG 3 Cb 1.18 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.26 1krx h ARG 3 CO 0.23 0.00 0.00 0.41 0.10 0.00 0.00 179.97 180.71 1krx n GLY 4 N -1.15 -2.57 2.78 0.08 0.00 -1.26 -4.37 105.19 98.70 1krx n GLY 4 Ca -0.03 -0.55 -0.27 0.00 0.00 0.00 0.00 46.02 45.18 1krx n GLY 4 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1krx s ILE 5 N 0.00 0.65 -0.18 -0.61 1.09 -1.26 -0.63 121.20 120.26 1krx s ILE 5 Ca 0.00 -0.46 -0.03 0.00 -1.10 0.00 0.00 60.65 59.06 1krx s ILE 5 Cb 0.00 -1.01 -0.02 0.00 -1.06 0.00 0.00 42.46 40.37 1krx s ILE 5 CO 0.00 -0.04 -0.06 0.54 -0.10 0.00 0.00 174.94 175.27 1krx s VAL 6 N 1.82 3.43 -0.13 2.92 0.11 0.36 0.21 120.40 129.12 1krx s VAL 6 Ca 0.00 -0.50 0.00 0.00 -2.93 0.00 0.00 61.98 58.56 1krx s VAL 6 Cb -0.16 -2.51 -0.01 0.00 -1.53 0.00 0.00 36.38 32.17 1krx s VAL 6 CO -0.07 0.47 -0.14 0.26 -3.33 0.00 0.00 175.10 172.29 1krx s TRP 7 N 0.86 2.79 0.04 1.54 0.52 -0.83 -1.76 118.94 122.09 1krx s TRP 7 Ca -0.02 -0.75 0.08 0.00 0.02 0.00 0.00 56.10 55.44 1krx s TRP 7 Cb -0.15 -1.85 -0.03 0.00 -1.15 0.00 0.00 33.47 30.30 1krx s TRP 7 CO 0.01 -0.28 -0.22 0.08 0.02 0.00 0.00 176.95 176.56 1krx s VAL 8 N 0.45 1.79 -0.24 4.03 1.01 0.10 0.13 120.40 127.68 1krx s VAL 8 Ca -0.10 -1.25 -0.03 0.00 0.00 0.00 0.00 61.98 60.60 1krx s VAL 8 Cb -0.16 -1.55 0.08 0.00 0.00 0.00 0.00 36.38 34.75 1krx s VAL 8 CO 0.05 0.25 0.07 -0.69 0.00 0.00 0.00 175.10 174.78 1krx s VAL 9 N -0.80 0.46 0.00 2.92 1.01 0.33 0.19 120.40 124.50 1krx s VAL 9 Ca 0.09 -0.77 0.00 0.00 0.00 0.00 0.00 61.98 61.30 1krx s VAL 9 Cb -0.09 -1.14 0.00 0.00 0.00 0.00 0.00 36.38 35.15 1krx s VAL 9 CO 0.02 -0.42 0.00 -0.67 0.00 0.00 0.00 175.10 174.03 1krx n ASP 10 N 5.05 0.00 0.00 3.32 -0.08 -0.77 0.39 116.55 124.46 1krx n ASP 10 Ca -0.07 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.21 1krx n ASP 10 Cb 0.45 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.91 1krx n ASP 10 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1krx n ASP 11 N 0.00 0.00 0.00 1.67 -0.08 -1.25 -4.19 116.55 112.70 1krx n ASP 11 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1krx n ASP 11 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 1krx n ASP 11 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1krx n ASP 12 N 0.66 0.00 -0.02 1.67 -0.08 -1.24 -4.13 116.55 113.40 1krx n ASP 12 Ca 0.00 0.00 -0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1krx n ASP 12 Cb 0.00 0.00 -0.00 0.00 2.34 0.00 0.00 41.12 43.46 1krx n ASP 12 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1krx n SER 13 N 4.91 -0.05 0.01 1.67 2.88 -1.26 0.62 113.62 122.40 1krx n SER 13 Ca 0.00 0.09 -0.01 0.00 -1.33 0.00 0.00 58.87 57.62 1krx n SER 13 Cb 0.00 -0.01 -0.00 0.00 -0.75 0.00 0.00 64.21 63.44 1krx n SER 13 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1krx h SER 14 N 0.00 -0.07 0.05 -3.46 0.02 -1.91 0.19 113.55 108.37 1krx h SER 14 Ca 0.01 0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1krx h SER 14 Cb 0.02 0.03 -0.00 0.00 0.14 0.00 0.00 62.40 62.59 1krx h SER 14 CO -0.05 -0.03 -0.00 0.40 -1.14 0.00 0.00 176.83 176.01 1krx h ILE 15 N -0.04 0.04 0.33 3.27 1.08 -0.81 -2.98 117.51 118.40 1krx h ILE 15 Ca -0.00 -0.03 -0.02 0.00 -0.39 0.00 0.00 64.86 64.43 1krx h ILE 15 Cb 0.04 1.02 0.00 0.00 -3.07 0.00 0.00 36.82 34.82 1krx h ILE 15 CO -0.01 0.00 -0.16 -0.09 -0.69 0.00 0.00 178.15 177.20 1krx h ARG 16 N 0.00 -0.43 -0.90 2.37 2.43 0.10 -2.72 114.38 115.23 1krx h ARG 16 Ca -0.00 0.03 0.23 0.00 -0.81 0.00 0.00 59.98 59.43 1krx h ARG 16 Cb 0.02 0.10 -0.13 0.00 -0.42 0.00 0.00 29.97 29.54 1krx h ARG 16 CO 0.00 -0.29 0.38 2.35 -1.51 0.00 0.00 179.97 180.90 1krx h TRP 17 N -0.98 0.62 0.50 2.20 7.01 -0.50 1.17 115.95 125.97 1krx h TRP 17 Ca -0.05 0.04 -0.02 0.00 2.11 0.00 0.00 58.89 60.97 1krx h TRP 17 Cb 0.34 -0.13 0.00 0.00 -2.10 0.00 0.00 29.16 27.28 1krx h TRP 17 CO 0.01 -0.08 -0.24 0.28 -2.79 0.00 0.00 178.44 175.62 1krx h VAL 18 N 0.37 0.00 0.00 2.65 2.07 -1.65 -3.13 116.25 116.55 1krx h VAL 18 Ca 0.57 -0.29 -0.02 0.00 0.82 0.00 0.00 66.70 67.77 1krx h VAL 18 Cb 1.10 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.86 1krx h VAL 18 CO -0.55 0.00 -0.09 0.25 0.02 0.00 0.00 177.57 177.20 1krx h LEU 19 N -0.96 0.00 0.43 2.57 5.85 -1.17 -2.81 115.31 119.22 1krx h LEU 19 Ca -0.07 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.63 1krx h LEU 19 Cb 0.51 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.55 1krx h LEU 19 CO 0.11 0.09 -0.20 1.05 -0.34 0.00 0.00 178.44 179.14 1krx h GLU 20 N 0.00 -0.55 0.37 1.25 4.11 0.13 -2.45 114.58 117.44 1krx h GLU 20 Ca -0.00 0.04 -0.02 0.00 0.07 0.00 0.00 59.36 59.45 1krx h GLU 20 Cb 0.61 0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.98 1krx h GLU 20 CO 0.01 -0.24 -0.18 0.00 0.07 0.00 0.00 179.01 178.67 1krx h ARG 21 N -0.95 -0.48 -0.87 1.06 2.47 -1.60 -2.55 114.38 111.46 1krx h ARG 21 Ca -0.06 0.03 0.13 0.00 -1.26 0.00 0.00 59.98 58.83 1krx h ARG 21 Cb 0.56 0.11 -0.07 0.00 -1.65 0.00 0.00 29.97 28.93 1krx h ARG 21 CO 0.10 -0.16 0.56 0.00 0.56 0.00 0.00 179.97 181.02 1krx h ALA 22 N -0.56 1.83 0.00 0.04 0.00 -1.65 0.47 119.26 119.39 1krx h ALA 22 Ca -0.05 0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.76 1krx h ALA 22 Cb 0.54 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1krx h ALA 22 CO 0.08 -0.05 -0.51 1.25 0.00 0.00 0.00 179.25 180.02 1krx h LEU 23 N 0.69 0.00 -0.98 0.00 7.12 -1.48 -2.84 115.31 117.82 1krx h LEU 23 Ca 0.43 0.00 -0.10 0.00 0.13 0.00 0.00 57.88 58.34 1krx h LEU 23 Cb 0.67 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.78 1krx h LEU 23 CO -0.19 0.51 -0.37 0.00 -0.13 0.00 0.00 178.44 178.26 1krx h ALA 24 N 1.49 1.14 0.00 1.25 0.00 -0.48 -2.19 119.26 120.47 1krx h ALA 24 Ca -0.01 -0.39 -0.03 0.00 0.00 0.00 0.00 54.91 54.48 1krx h ALA 24 Cb 1.08 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.77 1krx h ALA 24 CO 0.07 0.57 -0.16 0.78 0.00 0.00 0.00 179.25 180.50 1krx h GLY 25 N 1.16 0.00 2.00 0.00 0.00 -1.15 -1.36 103.07 103.71 1krx h GLY 25 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.35 1krx h GLY 25 CO 0.06 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.60 1krx h ALA 26 N 1.84 1.00 0.00 3.60 0.00 -1.40 -3.47 119.26 120.83 1krx h ALA 26 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1krx h ALA 26 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1krx h ALA 26 CO 0.02 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.68 1krx n GLY 27 N 0.87 1.55 3.40 0.00 0.00 -0.51 -5.11 105.19 105.38 1krx n GLY 27 Ca 0.04 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.84 1krx n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1krx s LEU 28 N 0.00 1.84 -0.19 0.99 1.02 -1.17 -4.63 118.68 116.54 1krx s LEU 28 Ca 0.00 -1.70 -0.06 0.00 0.02 0.00 0.00 54.13 52.38 1krx s LEU 28 Cb 0.00 0.22 -0.03 0.00 0.02 0.00 0.00 46.19 46.39 1krx s LEU 28 CO 0.00 -0.99 0.04 -0.89 0.02 0.00 0.00 176.35 174.53 1krx s THR 29 N -3.36 4.45 -0.22 5.49 2.01 0.20 -3.92 115.64 120.28 1krx s THR 29 Ca 0.32 -0.15 0.01 0.00 0.31 0.00 0.00 61.69 62.18 1krx s THR 29 Cb 0.03 -3.01 0.05 0.00 0.01 0.00 0.00 72.50 69.58 1krx s THR 29 CO 0.20 0.45 -0.10 0.00 -0.69 0.00 0.00 174.62 174.48 1krx s THR 31 N 1.31 2.53 0.12 0.00 -1.32 -0.72 -4.53 115.64 113.02 1krx s THR 31 Ca -0.04 -2.09 0.03 0.00 -1.21 0.00 0.00 61.69 58.39 1krx s THR 31 Cb -0.17 -2.25 -0.04 0.00 -1.51 0.00 0.00 72.50 68.52 1krx s THR 31 CO -0.07 -0.20 -0.08 0.42 -2.21 0.00 0.00 174.62 172.48 1krx s THR 32 N -1.93 0.90 0.30 5.08 -4.23 -1.25 0.03 115.64 114.54 1krx s THR 32 Ca 0.24 -1.99 0.03 0.00 -1.18 0.00 0.00 61.69 58.79 1krx s THR 32 Cb -0.07 -1.77 -0.04 0.00 1.34 0.00 0.00 72.50 71.96 1krx s THR 32 CO 0.12 -0.80 0.16 -0.36 -0.54 0.00 0.00 174.62 173.20 1krx s PHE 33 N -3.49 1.59 0.00 3.99 0.40 0.13 -4.93 117.98 115.66 1krx s PHE 33 Ca 0.14 -1.36 0.00 0.00 -0.60 0.00 0.00 56.93 55.11 1krx s PHE 33 Cb 0.04 -0.85 0.00 0.00 0.51 0.00 0.00 43.02 42.72 1krx s PHE 33 CO -0.02 -0.52 0.00 -0.85 0.70 0.00 0.00 175.22 174.53 1krx n GLU 34 N -0.57 0.00 -0.05 0.44 0.28 -1.26 -2.59 120.64 116.89 1krx n GLU 34 Ca 0.01 0.00 -0.02 0.00 -0.16 0.00 0.00 57.16 56.99 1krx n GLU 34 Cb 0.65 0.00 -0.01 0.00 1.43 0.00 0.00 31.44 33.51 1krx n GLU 34 CO 0.00 0.00 0.00 -0.97 -0.16 0.00 0.00 177.13 176.00 1krx h ASN 35 N 0.00 0.00 0.00 -1.84 -0.00 -1.97 -2.05 115.58 109.72 1krx h ASN 35 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 56.30 1krx h ASN 35 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.32 1krx h ASN 35 CO 0.00 0.52 0.00 0.61 -0.00 0.00 0.00 177.43 178.56 1krx n GLY 36 N 1.73 0.04 0.26 1.57 0.00 -1.26 -2.50 105.19 105.04 1krx n GLY 36 Ca -0.03 -0.02 0.08 0.00 0.00 0.00 0.00 46.02 46.06 1krx n GLY 36 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 1krx h ASN 37 N 0.00 0.00 0.08 1.61 4.21 -1.95 -2.76 115.58 116.78 1krx h ASN 37 Ca 0.00 0.00 0.02 0.00 1.21 0.00 0.00 56.30 57.53 1krx h ASN 37 Cb 0.00 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 37.16 1krx h ASN 37 CO 0.00 0.01 -0.28 -0.08 -1.29 0.00 0.00 177.43 175.78 1krx h GLU 38 N 0.00 -0.46 -0.72 0.81 4.57 -1.96 -2.21 114.58 114.61 1krx h GLU 38 Ca -0.00 0.03 0.15 0.00 -1.18 0.00 0.00 59.36 58.37 1krx h GLU 38 Cb 0.02 0.10 -0.11 0.00 -0.16 0.00 0.00 28.75 28.60 1krx h GLU 38 CO 0.00 -0.31 0.16 0.28 -1.18 0.00 0.00 179.01 177.96 1krx h VAL 39 N -0.48 0.52 -0.88 0.32 2.07 -1.89 0.16 116.25 116.08 1krx h VAL 39 Ca 0.04 -0.09 0.22 0.00 0.82 0.00 0.00 66.70 67.69 1krx h VAL 39 Cb 0.52 0.24 -0.13 0.00 -1.52 0.00 0.00 31.29 30.40 1krx h VAL 39 CO -0.19 0.05 0.33 -0.07 0.02 0.00 0.00 177.57 177.71 1krx h LEU 40 N 0.26 0.20 -0.19 2.57 3.38 -1.45 1.13 115.31 121.21 1krx h LEU 40 Ca 0.40 0.17 -0.01 0.00 0.09 0.00 0.00 57.88 58.54 1krx h LEU 40 Cb 0.68 0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.60 1krx h LEU 40 CO -0.51 -0.06 0.10 0.00 0.09 0.00 0.00 178.44 178.06 1krx h ALA 41 N 1.73 0.24 -0.27 1.53 0.00 -0.79 -2.65 119.26 119.05 1krx h ALA 41 Ca 0.55 -0.07 -0.13 0.00 0.00 0.00 0.00 54.91 55.26 1krx h ALA 41 Cb 1.07 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.77 1krx h ALA 41 CO -0.57 -0.21 -0.36 0.00 0.00 0.00 0.00 179.25 178.11 1krx h ALA 42 N 0.97 0.87 -0.00 0.00 0.00 -0.66 -2.81 119.26 117.63 1krx h ALA 42 Ca 0.07 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1krx h ALA 42 Cb 0.10 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 1krx h ALA 42 CO -0.01 0.63 0.01 -0.07 0.00 0.00 0.00 179.25 179.81 1krx h LEU 43 N 0.51 0.00 -1.94 0.00 3.38 0.14 -1.97 115.31 115.43 1krx h LEU 43 Ca 0.05 0.00 0.05 0.00 0.09 0.00 0.00 57.88 58.07 1krx h LEU 43 Cb 0.85 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.60 1krx h LEU 43 CO 0.07 0.00 0.39 0.00 0.09 0.00 0.00 178.44 179.00 1krx h ALA 44 N 1.99 1.66 0.00 1.53 0.00 -1.20 -1.31 119.26 121.94 1krx h ALA 44 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1krx h ALA 44 Cb 0.02 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1krx h ALA 44 CO -0.00 -0.48 0.00 0.43 0.00 0.00 0.00 179.25 179.20 1krx n SER 45 N -3.21 0.92 -3.62 0.00 7.64 -0.76 -5.09 113.62 109.51 1krx n SER 45 Ca 0.02 -1.42 -0.10 0.00 1.01 0.00 0.00 58.87 58.38 1krx n SER 45 Cb 0.49 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.66 1krx n SER 45 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1krx s LYS 46 N -0.42 1.38 -0.07 1.43 2.36 -0.50 -5.16 119.74 118.77 1krx s LYS 46 Ca 0.00 -0.71 -0.02 0.00 -2.55 0.00 0.00 55.97 52.69 1krx s LYS 46 Cb 0.00 0.56 0.03 0.00 -1.05 0.00 0.00 37.83 37.37 1krx s LYS 46 CO 0.00 -0.60 0.04 0.99 1.55 0.00 0.00 175.35 177.33 1krx s THR 47 N -3.82 0.07 0.66 3.43 2.01 -1.26 -4.17 115.64 112.55 1krx s THR 47 Ca 0.05 0.23 -0.15 0.00 0.31 0.00 0.00 61.69 62.14 1krx s THR 47 Cb -0.02 -0.35 -0.00 0.00 0.01 0.00 0.00 72.50 72.14 1krx s THR 47 CO -0.06 0.14 1.11 -2.16 -0.69 0.00 0.00 174.62 172.96 1krx s PRO 48 N 2.09 2.80 0.11 4.92 0.04 -1.26 -4.96 135.00 138.74 1krx s PRO 48 Ca 0.04 1.40 0.01 0.00 0.04 0.00 0.00 61.00 62.49 1krx s PRO 48 Cb -0.13 -1.95 -0.21 0.00 0.04 0.00 0.00 34.50 32.25 1krx s PRO 48 CO -0.05 -1.25 1.23 0.22 0.04 0.00 0.00 177.00 177.20 1krx h ASP 49 N 0.04 0.23 -1.80 6.66 3.58 -0.60 -3.43 116.42 121.11 1krx h ASP 49 Ca -0.47 -0.24 -0.27 0.00 0.42 0.00 0.00 57.03 56.47 1krx h ASP 49 Cb 1.25 -0.07 -0.29 0.00 1.72 0.00 0.00 39.33 41.93 1krx h ASP 49 CO 0.54 1.16 -0.61 0.54 -2.88 0.00 0.00 179.24 177.99 1krx s VAL 50 N -2.76 -0.51 0.42 2.25 0.11 0.61 -4.73 120.40 115.79 1krx s VAL 50 Ca -0.02 -0.60 -0.13 0.00 -2.93 0.00 0.00 61.98 58.30 1krx s VAL 50 Cb 0.09 -0.75 -0.07 0.00 -1.53 0.00 0.00 36.38 34.12 1krx s VAL 50 CO 0.85 -0.41 0.82 -0.22 -3.33 0.00 0.00 175.10 172.81 1krx s LEU 51 N 1.96 3.82 -0.13 2.54 2.96 0.28 -1.97 118.68 128.13 1krx s LEU 51 Ca 0.13 1.27 -0.03 0.00 -0.22 0.00 0.00 54.13 55.29 1krx s LEU 51 Cb -0.13 -4.16 0.04 0.00 0.50 0.00 0.00 46.19 42.45 1krx s LEU 51 CO -0.16 -0.41 0.04 -0.76 -1.32 0.00 0.00 176.35 173.73 1krx s LEU 52 N -3.75 0.66 0.08 -0.68 1.43 0.35 0.14 118.68 116.91 1krx s LEU 52 Ca 0.54 -0.41 0.05 0.00 -1.03 0.00 0.00 54.13 53.28 1krx s LEU 52 Cb -0.10 -0.41 -0.04 0.00 0.03 0.00 0.00 46.19 45.67 1krx s LEU 52 CO 0.29 -0.27 -0.01 -0.55 0.23 0.00 0.00 176.35 176.04 1krx s SER 53 N 2.00 4.99 0.69 2.29 0.15 0.11 0.12 113.70 124.06 1krx s SER 53 Ca 0.02 -0.17 -0.09 0.00 0.70 0.00 0.00 55.95 56.41 1krx s SER 53 Cb -0.15 -1.19 0.04 0.00 -1.71 0.00 0.00 66.02 63.01 1krx s SER 53 CO -0.07 0.19 1.04 -0.62 1.20 0.00 0.00 173.24 174.98 1krx s ASP 54 N -2.22 5.17 -0.27 5.45 2.15 0.16 -2.95 116.67 124.15 1krx s ASP 54 Ca 0.25 0.80 -0.01 0.00 0.43 0.00 0.00 52.55 54.01 1krx s ASP 54 Cb -0.12 -1.56 0.16 0.00 -0.30 0.00 0.00 42.92 41.11 1krx s ASP 54 CO 0.17 -1.43 0.49 -0.51 -0.17 0.00 0.00 175.17 173.72 1krx s ILE 55 N -3.27 -0.80 -0.30 4.11 -1.16 -1.26 -4.78 121.20 113.74 1krx s ILE 55 Ca 0.58 -0.05 0.18 0.00 -0.51 0.00 0.00 60.65 60.85 1krx s ILE 55 Cb -0.11 -0.91 0.46 0.00 0.61 0.00 0.00 42.46 42.51 1krx s ILE 55 CO 0.48 -0.07 1.34 -1.14 -2.81 0.00 0.00 174.94 172.73 1krx n ARG 56 N 5.39 1.53 -2.90 3.50 0.00 -1.22 -4.76 116.66 118.21 1krx n ARG 56 Ca -0.02 -2.31 -0.11 0.00 -0.00 0.00 0.00 57.85 55.41 1krx n ARG 56 Cb 0.51 -0.54 0.06 0.00 0.00 0.00 0.00 32.46 32.48 1krx n ARG 56 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.63 177.51 1krx n MET 57 N -1.09 -4.03 0.00 -0.14 0.00 0.23 -4.93 117.12 107.17 1krx n MET 57 Ca -0.06 0.56 0.00 0.00 0.00 0.00 0.00 57.70 58.20 1krx n MET 57 Cb 0.84 -4.66 0.00 0.00 0.00 0.00 0.00 33.22 29.40 1krx n MET 57 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 175.97 175.62 1krx n PRO 58 N -3.00 0.00 -0.05 2.12 -0.04 -1.26 -4.69 135.00 128.08 1krx n PRO 58 Ca -0.17 0.10 -0.05 0.00 -0.04 0.00 0.00 63.50 63.34 1krx n PRO 58 Cb 0.61 -0.63 -0.09 0.00 -0.04 0.00 0.00 33.50 33.35 1krx n PRO 58 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1krx n GLY 59 N 2.24 -0.54 2.53 0.55 0.00 -1.26 -4.83 105.19 103.89 1krx n GLY 59 Ca 0.00 -0.18 -0.13 0.00 0.00 0.00 0.00 46.02 45.70 1krx n GLY 59 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1krx n MET 60 N -2.39 0.86 0.00 1.61 0.00 -1.26 -4.94 117.12 110.99 1krx n MET 60 Ca -0.17 -2.37 0.00 0.00 -0.00 0.00 0.00 57.70 55.16 1krx n MET 60 Cb 0.84 -1.34 0.00 0.00 0.00 0.00 0.00 33.22 32.73 1krx n MET 60 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 175.97 175.72 1krx n ASP 61 N 1.04 0.00 0.00 6.12 8.00 -1.26 -2.20 116.55 128.24 1krx n ASP 61 Ca 0.13 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.63 1krx n ASP 61 Cb 0.63 -0.20 0.00 0.00 -0.02 0.00 0.00 41.12 41.53 1krx n ASP 61 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1krx n GLY 62 N -1.01 1.71 0.15 0.44 0.00 -1.26 -0.60 105.19 104.63 1krx n GLY 62 Ca 0.00 -0.13 0.13 0.00 0.00 0.00 0.00 46.02 46.02 1krx n GLY 62 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1krx h LEU 63 N 0.00 0.00 -1.21 0.99 4.07 -1.75 -2.87 115.31 114.55 1krx h LEU 63 Ca 0.00 0.00 0.14 0.00 0.08 0.00 0.00 57.88 58.10 1krx h LEU 63 Cb 0.00 0.00 -0.08 0.00 1.08 0.00 0.00 40.66 41.66 1krx h LEU 63 CO 0.00 0.00 0.59 0.00 -1.08 0.00 0.00 178.44 177.95 1krx h ALA 64 N 2.23 1.76 -0.73 1.53 0.00 -1.88 0.21 119.26 122.38 1krx h ALA 64 Ca 0.00 0.02 0.05 0.00 0.00 0.00 0.00 54.91 54.98 1krx h ALA 64 Cb 0.39 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 1krx h ALA 64 CO 0.00 -0.01 0.48 1.25 0.00 0.00 0.00 179.25 180.96 1krx h LEU 65 N 0.76 0.71 -0.66 0.00 7.12 -1.84 -0.70 115.31 120.70 1krx h LEU 65 Ca 0.47 -0.00 0.02 0.00 0.13 0.00 0.00 57.88 58.50 1krx h LEU 65 Cb 0.70 -0.16 -0.04 0.00 -0.53 0.00 0.00 40.66 40.63 1krx h LEU 65 CO -0.23 0.48 0.42 -0.07 -0.13 0.00 0.00 178.44 178.91 1krx h LEU 66 N 0.82 0.71 -0.55 2.25 -0.00 -0.78 -1.96 115.31 115.81 1krx h LEU 66 Ca 0.30 -0.01 0.10 0.00 -0.00 0.00 0.00 57.88 58.27 1krx h LEU 66 Cb 0.16 -0.17 -0.08 0.00 -0.00 0.00 0.00 40.66 40.58 1krx h LEU 66 CO -0.10 0.51 0.10 0.11 -0.00 0.00 0.00 178.44 179.06 1krx h LYS 67 N 0.85 0.23 -0.21 1.13 1.57 -0.94 0.17 116.57 119.37 1krx h LYS 67 Ca 0.25 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 59.01 1krx h LYS 67 Cb -0.04 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.20 1krx h LYS 67 CO -0.08 0.15 0.08 1.96 -0.57 0.00 0.00 179.45 180.99 1krx h GLN 68 N 0.24 0.28 -0.42 3.15 4.20 -1.15 -1.91 115.11 119.50 1krx h GLN 68 Ca 0.28 -0.03 -0.11 0.00 0.06 0.00 0.00 58.65 58.85 1krx h GLN 68 Cb 0.40 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.11 1krx h GLN 68 CO -0.37 0.24 -0.16 0.82 -0.67 0.00 0.00 178.83 178.69 1krx h ILE 69 N 0.29 1.28 0.00 2.54 2.04 0.01 -2.60 117.51 121.05 1krx h ILE 69 Ca 0.07 -1.29 -0.09 0.00 1.00 0.00 0.00 64.86 64.55 1krx h ILE 69 Cb 0.07 1.22 -0.01 0.00 -0.74 0.00 0.00 36.82 37.35 1krx h ILE 69 CO -0.01 0.44 -0.43 0.07 0.00 0.00 0.00 178.15 178.22 1krx h LYS 70 N 0.68 0.00 -0.07 2.37 2.10 -0.95 -1.07 116.57 119.63 1krx h LYS 70 Ca 0.10 0.00 -0.16 0.00 -2.00 0.00 0.00 60.65 58.59 1krx h LYS 70 Cb 0.71 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.05 1krx h LYS 70 CO 0.05 0.43 -0.57 1.96 -2.00 0.00 0.00 179.45 179.32 1krx h GLN 71 N 0.00 0.51 0.00 0.07 4.20 -1.29 -3.39 115.11 115.21 1krx h GLN 71 Ca -0.00 -0.45 -0.12 0.00 0.06 0.00 0.00 58.65 58.13 1krx h GLN 71 Cb 1.21 0.11 -0.02 0.00 0.30 0.00 0.00 27.48 29.08 1krx h GLN 71 CO 0.06 1.09 -0.87 0.00 -0.67 0.00 0.00 178.83 178.43 1krx h ARG 72 N 0.08 0.00 -6.04 1.46 3.08 -1.55 -3.47 114.38 107.95 1krx h ARG 72 Ca -0.05 0.00 -0.58 0.00 0.07 0.00 0.00 59.98 59.42 1krx h ARG 72 Cb 1.23 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 31.23 1krx h ARG 72 CO 0.12 0.54 -0.06 -1.01 -1.07 0.00 0.00 179.97 178.49 1krx s HIS 73 N -2.28 3.68 0.04 3.04 0.09 -0.41 -5.02 115.29 114.43 1krx s HIS 73 Ca -0.22 1.13 -0.19 0.00 -0.00 0.00 0.00 55.06 55.79 1krx s HIS 73 Cb 0.04 -2.54 -0.10 0.00 -0.00 0.00 0.00 32.58 29.98 1krx s HIS 73 CO 0.42 0.39 1.29 -1.35 -0.00 0.00 0.00 174.74 175.49 1krx h PRO 74 N 5.54 -0.57 -0.63 8.40 0.11 -1.82 -3.37 132.00 139.67 1krx h PRO 74 Ca -0.46 0.04 -0.29 0.00 0.11 0.00 0.00 66.00 65.40 1krx h PRO 74 Cb 1.20 0.13 -0.37 0.00 0.11 0.00 0.00 31.00 32.07 1krx h PRO 74 CO 0.69 -0.38 -1.07 -1.33 -0.21 0.00 0.00 178.00 175.69 1krx n MET 75 N -3.94 1.44 -1.76 1.05 2.81 -1.24 -4.47 117.12 111.01 1krx n MET 75 Ca -0.07 -3.20 -0.43 0.00 -1.81 0.00 0.00 57.70 52.19 1krx n MET 75 Cb 0.25 -1.27 -0.03 0.00 -0.71 0.00 0.00 33.22 31.47 1krx n MET 75 CO 0.00 0.00 0.00 -1.17 1.51 0.00 0.00 175.97 176.31 1krx s LEU 76 N -3.51 3.57 -0.08 4.03 1.98 -1.26 -4.60 118.68 118.81 1krx s LEU 76 Ca 0.26 1.77 -0.30 0.00 -2.89 0.00 0.00 54.13 52.97 1krx s LEU 76 Cb 0.39 -3.52 -0.08 0.00 0.66 0.00 0.00 46.19 43.64 1krx s LEU 76 CO -0.01 -1.77 2.06 -2.65 -1.89 0.00 0.00 176.35 172.08 1krx n PRO 77 N 8.49 2.41 -4.38 0.98 -0.02 -1.26 -3.69 135.00 137.53 1krx n PRO 77 Ca 0.26 0.82 -0.27 0.00 -2.02 0.00 0.00 63.50 62.29 1krx n PRO 77 Cb 0.45 -3.02 -0.11 0.00 -0.02 0.00 0.00 33.50 30.80 1krx n PRO 77 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1krx s VAL 78 N 5.84 2.55 -0.11 -1.45 1.01 -1.25 0.99 120.40 127.98 1krx s VAL 78 Ca 0.94 -1.87 -0.01 0.00 0.00 0.00 0.00 61.98 61.04 1krx s VAL 78 Cb -0.45 -2.21 0.03 0.00 0.00 0.00 0.00 36.38 33.75 1krx s VAL 78 CO 0.41 -0.07 -0.00 -0.63 0.00 0.00 0.00 175.10 174.81 1krx s ILE 79 N -1.55 0.54 0.03 2.22 1.01 0.37 -0.09 121.20 123.73 1krx s ILE 79 Ca 0.20 -0.12 -0.13 0.00 0.00 0.00 0.00 60.65 60.60 1krx s ILE 79 Cb -0.09 -0.75 -0.06 0.00 0.01 0.00 0.00 42.46 41.57 1krx s ILE 79 CO 0.10 0.17 0.41 -0.63 0.00 0.00 0.00 174.94 174.99 1krx s ILE 80 N 1.89 5.05 -0.89 2.92 -1.09 -1.17 0.08 121.20 128.00 1krx s ILE 80 Ca 0.04 0.71 0.26 0.00 -2.23 0.00 0.00 60.65 59.43 1krx s ILE 80 Cb -0.13 -3.69 0.14 0.00 -1.58 0.00 0.00 42.46 37.20 1krx s ILE 80 CO -0.06 0.48 1.63 1.15 -1.23 0.00 0.00 174.94 176.90 1krx n MET 81 N 1.50 0.10 -3.74 2.79 0.00 -1.15 0.13 117.12 116.75 1krx n MET 81 Ca -0.12 0.05 -0.12 0.00 0.00 0.00 0.00 57.70 57.51 1krx n MET 81 Cb 0.52 -1.59 -0.12 0.00 0.00 0.00 0.00 33.22 32.04 1krx n MET 81 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 175.97 176.96 1krx s THR 82 N -3.05 -0.03 0.00 3.17 2.01 -1.03 -0.35 115.64 116.37 1krx s THR 82 Ca 0.11 0.10 0.00 0.00 0.31 0.00 0.00 61.69 62.21 1krx s THR 82 Cb 0.16 -0.41 0.00 0.00 0.01 0.00 0.00 72.50 72.26 1krx s THR 82 CO 0.63 0.04 0.30 0.00 -0.69 0.00 0.00 174.62 174.90 1krx n ALA 83 N 3.85 1.74 -0.96 7.40 0.00 -1.26 -4.83 120.51 126.45 1krx n ALA 83 Ca -0.21 -0.30 -0.37 0.00 0.00 0.00 0.00 53.44 52.55 1krx n ALA 83 Cb 0.55 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.95 1krx n ALA 83 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1krx n HIS 84 N -0.11 1.52 0.00 0.00 8.25 -1.26 -3.85 115.22 119.77 1krx n HIS 84 Ca 0.00 -1.67 0.00 0.00 -0.26 0.00 0.00 57.72 55.79 1krx n HIS 84 Cb 0.06 -1.57 0.00 0.00 1.12 0.00 0.00 29.99 29.60 1krx n HIS 84 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41 1krx n SER 85 N 6.82 0.00 -3.20 0.41 7.64 -1.26 -5.07 113.62 118.95 1krx n SER 85 Ca 0.46 0.00 -0.20 0.00 1.01 0.00 0.00 58.87 60.14 1krx n SER 85 Cb 0.33 0.04 -0.07 0.00 -1.01 0.00 0.00 64.21 63.50 1krx n SER 85 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1krx n ASP 86 N -1.14 -1.30 0.22 6.43 -0.08 -1.25 -4.98 116.55 114.46 1krx n ASP 86 Ca 0.00 -2.55 0.12 0.00 -1.51 0.00 0.00 54.79 50.85 1krx n ASP 86 Cb 0.00 0.10 0.43 0.00 2.34 0.00 0.00 41.12 43.99 1krx n ASP 86 CO 0.00 0.00 0.00 -0.07 0.12 0.00 0.00 177.20 177.25 1krx h LEU 87 N 5.36 0.00 -0.32 -2.67 3.38 -1.99 -2.21 115.31 116.87 1krx h LEU 87 Ca 0.20 0.00 0.06 0.00 0.09 0.00 0.00 57.88 58.23 1krx h LEU 87 Cb 0.96 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.63 1krx h LEU 87 CO 0.28 0.00 -0.45 0.44 0.09 0.00 0.00 178.44 178.80 1krx h ASP 88 N 0.00 -1.47 1.00 -0.43 5.19 -1.95 0.36 116.42 119.11 1krx h ASP 88 Ca 0.10 0.21 -0.01 0.00 -0.62 0.00 0.00 57.03 56.71 1krx h ASP 88 Cb 1.57 0.62 -0.00 0.00 0.18 0.00 0.00 39.33 41.70 1krx h ASP 88 CO -0.00 -0.40 -0.05 0.00 -3.12 0.00 0.00 179.24 175.68 1krx h ALA 89 N 0.24 1.01 0.48 3.45 0.00 -1.78 -2.53 119.26 120.14 1krx h ALA 89 Ca 0.11 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1krx h ALA 89 Cb 0.60 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1krx h ALA 89 CO -0.52 0.06 -0.23 0.00 0.00 0.00 0.00 179.25 178.55 1krx h ALA 90 N 1.95 -0.69 -0.37 0.00 0.00 -0.55 -1.89 119.26 117.70 1krx h ALA 90 Ca -0.00 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1krx h ALA 90 Cb 0.56 0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.58 1krx h ALA 90 CO 0.01 -0.64 0.23 0.28 0.00 0.00 0.00 179.25 179.12 1krx h VAL 91 N -1.09 1.12 -0.23 0.00 2.07 -0.53 -1.08 116.25 116.50 1krx h VAL 91 Ca -0.07 -0.27 0.04 0.00 0.82 0.00 0.00 66.70 67.22 1krx h VAL 91 Cb 0.50 0.62 -0.03 0.00 -1.52 0.00 0.00 31.29 30.86 1krx h VAL 91 CO 0.11 0.12 0.02 0.28 0.02 0.00 0.00 177.57 178.12 1krx h SER 92 N 0.49 -0.04 -0.80 0.57 0.02 -1.57 0.53 113.55 112.75 1krx h SER 92 Ca 0.13 0.05 -0.04 0.00 -0.84 0.00 0.00 61.79 61.09 1krx h SER 92 Cb -0.01 0.07 -0.04 0.00 0.14 0.00 0.00 62.40 62.57 1krx h SER 92 CO -0.03 0.01 0.34 0.00 -1.14 0.00 0.00 176.83 176.01 1krx h ALA 93 N 1.19 1.03 0.00 3.77 0.00 -1.17 -1.72 119.26 122.36 1krx h ALA 93 Ca 0.11 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1krx h ALA 93 Cb 0.13 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.60 1krx h ALA 93 CO -0.17 0.64 -0.04 -0.92 0.00 0.00 0.00 179.25 178.76 1krx h TYR 94 N 1.15 0.00 -0.07 0.00 3.20 -0.81 0.57 116.97 121.01 1krx h TYR 94 Ca 0.27 0.00 -0.23 0.00 3.14 0.00 0.00 58.73 61.91 1krx h TYR 94 Cb 0.18 0.00 0.01 0.00 1.54 0.00 0.00 36.73 38.46 1krx h TYR 94 CO 0.02 0.04 -0.88 -0.56 -1.64 0.00 0.00 178.16 175.14 1krx h GLN 95 N 0.00 0.66 0.00 1.82 3.07 0.00 -3.22 115.11 117.45 1krx h GLN 95 Ca -0.00 -0.61 0.00 0.00 0.09 0.00 0.00 58.65 58.13 1krx h GLN 95 Cb 0.59 0.15 0.00 0.00 0.08 0.00 0.00 27.48 28.30 1krx h GLN 95 CO 0.01 1.22 -1.73 0.00 0.09 0.00 0.00 178.83 178.41 1krx n GLN 96 N -3.87 0.51 0.00 0.06 10.64 -0.97 -4.88 117.38 118.86 1krx n GLN 96 Ca -0.08 -0.15 0.00 0.00 -1.83 0.00 0.00 57.00 54.94 1krx n GLN 96 Cb 0.80 -1.51 0.00 0.00 -0.86 0.00 0.00 30.24 28.67 1krx n GLN 96 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1krx n GLY 97 N 1.33 -1.89 3.64 2.61 0.00 0.20 -3.68 105.19 107.41 1krx n GLY 97 Ca -0.02 0.89 -0.03 0.00 0.00 0.00 0.00 46.02 46.86 1krx n GLY 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1krx s ALA 98 N 0.00 -2.24 0.05 4.61 0.00 -1.08 -3.82 121.76 119.29 1krx s ALA 98 Ca 0.00 2.08 -0.27 0.00 0.00 0.00 0.00 51.96 53.77 1krx s ALA 98 Cb 0.00 -1.68 -0.17 0.00 0.00 0.00 0.00 23.12 21.27 1krx s ALA 98 CO 0.00 -0.30 1.52 0.35 0.00 0.00 0.00 175.76 177.32 1krx h PHE 99 N 5.37 -0.34 0.00 0.00 3.57 -0.76 -3.39 116.94 121.38 1krx h PHE 99 Ca -0.28 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.21 1krx h PHE 99 Cb 1.19 0.11 0.00 0.00 2.79 0.00 0.00 35.95 40.04 1krx h PHE 99 CO 0.17 -0.11 0.00 -0.25 -2.23 0.00 0.00 178.31 175.89 1krx n ASP 100 N -5.19 0.00 -4.02 0.41 8.00 -1.16 -5.02 116.55 109.58 1krx n ASP 100 Ca -0.10 0.00 -0.26 0.00 0.71 0.00 0.00 54.79 55.14 1krx n ASP 100 Cb 0.21 0.00 -0.17 0.00 -0.02 0.00 0.00 41.12 41.14 1krx n ASP 100 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 1krx s TYR 101 N -3.00 1.65 -0.12 1.24 1.51 -1.26 -3.03 117.35 114.34 1krx s TYR 101 Ca 0.00 -0.70 -0.03 0.00 -1.01 0.00 0.00 57.07 55.33 1krx s TYR 101 Cb 0.00 -1.22 -0.03 0.00 -0.11 0.00 0.00 41.96 40.60 1krx s TYR 101 CO 0.00 -0.38 -0.02 -1.17 -1.11 0.00 0.00 175.55 172.87 1krx s LEU 102 N 0.94 3.41 1.11 -1.29 2.96 0.35 -4.93 118.68 121.22 1krx s LEU 102 Ca -0.09 0.01 -0.20 0.00 -0.22 0.00 0.00 54.13 53.63 1krx s LEU 102 Cb -0.15 -1.80 0.06 0.00 0.50 0.00 0.00 46.19 44.80 1krx s LEU 102 CO 0.00 0.28 -0.27 -2.65 -1.32 0.00 0.00 176.35 172.39 1krx n PRO 103 N 2.79 -1.37 -0.30 0.98 -0.02 -1.26 -2.45 135.00 133.37 1krx n PRO 103 Ca -0.18 -0.39 0.14 0.00 -2.02 0.00 0.00 63.50 61.06 1krx n PRO 103 Cb 0.53 -1.58 0.31 0.00 -0.02 0.00 0.00 33.50 32.74 1krx n PRO 103 CO 0.00 0.00 0.00 -0.22 1.98 0.00 0.00 175.50 177.26 1krx h LYS 104 N -1.90 0.17 -6.46 -0.52 3.11 -1.07 -3.39 116.57 106.50 1krx h LYS 104 Ca -0.51 -0.01 -0.51 0.00 -2.81 0.00 0.00 60.65 56.80 1krx h LYS 104 Cb 1.37 -0.04 0.23 0.00 -1.00 0.00 0.00 32.23 32.79 1krx h LYS 104 CO 0.36 0.11 -1.30 -0.35 -2.81 0.00 0.00 179.45 175.46 1krx n PRO 105 N -5.26 -0.47 0.00 1.90 -0.04 -1.26 -4.84 135.00 125.03 1krx n PRO 105 Ca 0.22 -0.12 0.00 0.00 -0.04 0.00 0.00 63.50 63.57 1krx n PRO 105 Cb 0.72 -1.49 0.00 0.00 -0.04 0.00 0.00 33.50 32.69 1krx n PRO 105 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1krx n PHE 106 N -3.49 0.00 -0.75 0.54 7.35 -1.26 -4.91 117.46 114.94 1krx n PHE 106 Ca 0.02 0.00 0.02 0.00 -0.76 0.00 0.00 57.45 56.73 1krx n PHE 106 Cb 0.59 0.00 -0.00 0.00 0.35 0.00 0.00 39.48 40.42 1krx n PHE 106 CO 0.00 0.00 0.00 -0.40 -0.76 0.00 0.00 176.76 175.60 1krx n ASP 107 N 0.00 -1.48 -0.04 -2.13 5.75 -1.26 -1.09 116.55 116.30 1krx n ASP 107 Ca 0.00 0.13 -0.12 0.00 -0.01 0.00 0.00 54.79 54.79 1krx n ASP 107 Cb 0.00 -0.53 -0.07 0.00 -1.03 0.00 0.00 41.12 39.49 1krx n ASP 107 CO 0.00 0.00 0.00 0.40 -0.11 0.00 0.00 177.20 177.49 1krx h ILE 108 N -0.11 1.31 -0.02 2.12 5.03 -1.96 0.17 117.51 124.05 1krx h ILE 108 Ca 0.00 -1.04 0.03 0.00 -0.12 0.00 0.00 64.86 63.73 1krx h ILE 108 Cb 0.11 1.76 -0.06 0.00 -3.03 0.00 0.00 36.82 35.61 1krx h ILE 108 CO 0.00 0.30 -0.43 -0.78 -0.68 0.00 0.00 178.15 176.56 1krx h ASP 109 N -0.11 -1.30 0.96 1.72 3.58 -1.98 0.89 116.42 120.18 1krx h ASP 109 Ca 0.03 0.16 -0.18 0.00 0.42 0.00 0.00 57.03 57.46 1krx h ASP 109 Cb 0.49 0.51 -0.03 0.00 1.72 0.00 0.00 39.33 42.02 1krx h ASP 109 CO 0.01 -0.46 -0.86 -0.33 -2.88 0.00 0.00 179.24 174.73 1krx h GLU 110 N -0.57 0.00 0.00 0.28 4.39 -1.21 -2.76 114.58 114.70 1krx h GLU 110 Ca 0.05 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.74 1krx h GLU 110 Cb 0.65 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.30 1krx h GLU 110 CO -0.33 0.86 -0.15 0.00 -1.16 0.00 0.00 179.01 178.23 1krx h ALA 111 N 1.14 0.01 -0.70 3.43 0.00 0.99 -3.07 119.26 121.07 1krx h ALA 111 Ca -0.01 -0.23 0.16 0.00 0.00 0.00 0.00 54.91 54.83 1krx h ALA 111 Cb 1.57 0.12 -0.04 0.00 0.00 0.00 0.00 17.79 19.44 1krx h ALA 111 CO 0.11 0.12 0.48 0.28 0.00 0.00 0.00 179.25 180.24 1krx h VAL 112 N -1.00 0.75 0.14 0.00 2.07 0.69 0.50 116.25 119.39 1krx h VAL 112 Ca -0.02 -0.08 -0.00 0.00 0.82 0.00 0.00 66.70 67.42 1krx h VAL 112 Cb 0.33 0.49 -0.00 0.00 -1.52 0.00 0.00 31.29 30.59 1krx h VAL 112 CO -0.01 0.04 -0.09 0.00 0.02 0.00 0.00 177.57 177.54 1krx h ALA 113 N 1.67 -0.21 0.00 1.67 0.00 -1.50 -1.82 119.26 119.06 1krx h ALA 113 Ca 0.34 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 1krx h ALA 113 Cb 0.99 0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.89 1krx h ALA 113 CO -0.07 -0.62 -0.05 1.25 0.00 0.00 0.00 179.25 179.76 1krx h LEU 114 N -0.22 0.00 0.01 0.00 5.85 -0.85 -3.11 115.31 116.99 1krx h LEU 114 Ca -0.01 0.00 -0.09 0.00 0.84 0.00 0.00 57.88 58.62 1krx h LEU 114 Cb 0.19 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.22 1krx h LEU 114 CO 0.01 0.05 -0.35 1.62 -0.34 0.00 0.00 178.44 179.43 1krx h VAL 115 N 0.00 1.54 0.21 1.05 3.04 0.18 -2.63 116.25 119.63 1krx h VAL 115 Ca -0.00 -2.05 -0.01 0.00 -1.01 0.00 0.00 66.70 63.63 1krx h VAL 115 Cb 0.91 2.81 0.00 0.00 -2.01 0.00 0.00 31.29 33.00 1krx h VAL 115 CO 0.01 0.57 -0.10 -0.33 -1.01 0.00 0.00 177.57 176.70 1krx h GLU 116 N -0.45 -0.27 -0.14 4.17 5.08 -1.44 -0.93 114.58 120.61 1krx h GLU 116 Ca -0.05 0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.37 1krx h GLU 116 Cb 1.12 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.42 1krx h GLU 116 CO 0.07 -0.04 0.15 0.00 -1.00 0.00 0.00 179.01 178.19 1krx h ARG 117 N -0.46 0.00 0.10 2.33 2.47 -1.68 0.29 114.38 117.44 1krx h ARG 117 Ca -0.03 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 58.69 1krx h ARG 117 Cb 0.35 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.67 1krx h ARG 117 CO 0.05 0.00 -0.05 0.00 0.56 0.00 0.00 179.97 180.53 1krx h ALA 118 N 1.83 -0.14 -0.13 0.04 0.00 -1.03 -1.41 119.26 118.42 1krx h ALA 118 Ca 0.07 -0.26 -0.11 0.00 0.00 0.00 0.00 54.91 54.61 1krx h ALA 118 Cb 0.37 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1krx h ALA 118 CO -0.00 -0.21 -0.40 0.82 0.00 0.00 0.00 179.25 179.47 1krx h ILE 119 N -0.88 1.30 -0.04 0.00 2.04 -0.68 -2.88 117.51 116.38 1krx h ILE 119 Ca -0.01 -1.50 -0.03 0.00 1.00 0.00 0.00 64.86 64.32 1krx h ILE 119 Cb 0.56 1.64 0.00 0.00 -0.74 0.00 0.00 36.82 38.28 1krx h ILE 119 CO 0.02 0.45 -0.09 -1.28 0.00 0.00 0.00 178.15 177.26 1krx h SER 120 N 0.24 0.15 -0.04 1.72 0.87 -0.55 -3.10 113.55 112.84 1krx h SER 120 Ca 0.02 -0.57 0.01 0.00 -1.23 0.00 0.00 61.79 60.02 1krx h SER 120 Cb 0.81 -0.04 -0.00 0.00 -0.44 0.00 0.00 62.40 62.73 1krx h SER 120 CO 0.06 0.69 0.04 0.45 -0.53 0.00 0.00 176.83 177.55 1krx h HIS 121 N -0.40 0.00 0.02 2.24 3.86 -1.25 -2.28 115.15 117.34 1krx h HIS 121 Ca 0.00 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.21 1krx h HIS 121 Cb 0.67 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.14 1krx h HIS 121 CO 0.12 0.00 -0.01 -0.92 0.86 0.00 0.00 177.93 177.98 1krx h TYR 122 N 0.00 -0.02 -4.34 2.45 3.20 -1.44 -3.45 116.97 113.37 1krx h TYR 122 Ca 0.02 -0.00 -0.49 0.00 3.14 0.00 0.00 58.73 61.40 1krx h TYR 122 Cb 0.10 0.01 0.11 0.00 1.54 0.00 0.00 36.73 38.48 1krx h TYR 122 CO 0.00 0.42 0.35 -1.14 -1.64 0.00 0.00 178.16 176.15 1krx s GLN 123 N -4.41 2.17 0.00 1.82 -0.44 -0.86 -5.13 119.66 112.81 1krx s GLN 123 Ca -0.16 0.54 0.00 0.00 -2.50 0.00 0.00 55.36 53.25 1krx s GLN 123 Cb 0.02 -1.94 0.00 0.00 -1.64 0.00 0.00 33.01 29.45 1krx s GLN 123 CO 0.66 -1.54 0.00 0.39 0.50 0.00 0.00 175.29 175.30