#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 1.93 0.00 0.03 0.74 -1.26 -4.76 119.66 116.34 1krx s GLN 2 Ca 0.00 -2.17 0.00 0.00 0.05 0.00 0.00 55.36 53.24 1krx s GLN 2 Cb 0.00 -0.95 0.00 0.00 1.10 0.00 0.00 33.01 33.16 1krx s GLN 2 CO 0.00 -0.36 0.00 2.89 -0.55 0.00 0.00 175.29 177.27 1krx n ARG 3 N -0.95 -0.21 -2.47 1.67 1.85 -1.26 -4.47 116.66 110.82 1krx n ARG 3 Ca -0.08 0.05 -0.04 0.00 -1.00 0.00 0.00 57.85 56.78 1krx n ARG 3 Cb 0.66 -3.37 -0.03 0.00 -1.05 0.00 0.00 32.46 28.67 1krx n ARG 3 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1krx n GLY 4 N -1.87 -5.39 3.04 2.89 0.00 -1.26 -4.37 105.19 98.23 1krx n GLY 4 Ca 0.00 1.26 -0.32 0.00 0.00 0.00 0.00 46.02 46.97 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 -0.62 1.93 -0.16 -0.61 1.09 -1.26 0.36 121.20 121.93 1krx s ILE 5 Ca -0.20 -1.32 -0.01 0.00 -1.10 0.00 0.00 60.65 58.02 1krx s ILE 5 Cb 0.01 -2.01 -0.01 0.00 -1.06 0.00 0.00 42.46 39.40 1krx s ILE 5 CO 0.54 0.10 -0.11 0.54 -0.10 0.00 0.00 174.94 175.92 1krx s VAL 6 N 1.24 3.10 -0.05 2.92 0.11 0.39 -0.36 120.40 127.75 1krx s VAL 6 Ca -0.04 -0.62 0.06 0.00 -2.93 0.00 0.00 61.98 58.44 1krx s VAL 6 Cb -0.18 -2.34 -0.02 0.00 -1.53 0.00 0.00 36.38 32.31 1krx s VAL 6 CO -0.07 0.49 -0.22 0.26 -3.33 0.00 0.00 175.10 172.23 1krx s TRP 7 N 0.78 2.49 -0.16 1.54 0.51 -0.85 -2.65 118.94 120.58 1krx s TRP 7 Ca -0.04 -0.46 0.01 0.00 -2.12 0.00 0.00 56.10 53.48 1krx s TRP 7 Cb -0.15 -1.58 0.02 0.00 -0.81 0.00 0.00 33.47 30.95 1krx s TRP 7 CO 0.01 -0.04 -0.15 0.08 -0.51 0.00 0.00 176.95 176.34 1krx s VAL 8 N -0.45 1.68 -0.44 4.03 1.01 0.12 0.38 120.40 126.73 1krx s VAL 8 Ca 0.05 -0.75 -0.11 0.00 0.00 0.00 0.00 61.98 61.17 1krx s VAL 8 Cb -0.12 -1.58 0.08 0.00 0.00 0.00 0.00 36.38 34.76 1krx s VAL 8 CO 0.01 0.43 0.31 -0.69 0.00 0.00 0.00 175.10 175.17 1krx s VAL 9 N 1.44 4.56 0.00 2.92 1.01 0.46 -1.98 120.40 128.81 1krx s VAL 9 Ca 0.04 -1.32 0.00 0.00 0.00 0.00 0.00 61.98 60.70 1krx s VAL 9 Cb -0.13 -3.79 0.00 0.00 0.00 0.00 0.00 36.38 32.46 1krx s VAL 9 CO -0.11 -0.56 0.00 -0.67 0.00 0.00 0.00 175.10 173.77 1krx n ASP 10 N 5.01 0.00 0.00 3.32 -0.08 -1.01 0.24 116.55 124.04 1krx n ASP 10 Ca -0.11 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.17 1krx n ASP 10 Cb 0.43 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.89 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 -1.26 -4.04 116.55 112.84 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 -0.12 0.00 0.00 2.34 0.00 0.00 41.12 43.34 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 0.16 0.00 -0.20 1.67 2.03 -1.25 -3.82 116.55 115.13 1krx n ASP 12 Ca 0.00 0.00 0.12 0.00 0.52 0.00 0.00 54.79 55.43 1krx n ASP 12 Cb 0.00 0.00 0.24 0.00 -0.72 0.00 0.00 41.12 40.64 1krx n ASP 12 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1krx n SER 13 N 2.67 0.03 0.01 1.67 2.88 -1.26 -0.69 113.62 118.93 1krx n SER 13 Ca 0.00 0.98 -0.01 0.00 -1.33 0.00 0.00 58.87 58.52 1krx n SER 13 Cb 0.00 -0.40 -0.00 0.00 -0.75 0.00 0.00 64.21 63.05 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 0.04 -3.46 0.02 -1.89 0.48 113.55 108.67 1krx h SER 14 Ca 0.41 0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.36 1krx h SER 14 Cb 0.95 0.02 -0.00 0.00 0.14 0.00 0.00 62.40 63.51 1krx h SER 14 CO -0.51 -0.03 -0.00 0.40 -1.14 0.00 0.00 176.83 175.55 1krx h ILE 15 N -0.04 0.03 0.28 3.27 1.08 -1.13 -2.99 117.51 118.01 1krx h ILE 15 Ca -0.00 -0.02 -0.01 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 34.81 1krx h ILE 15 CO -0.01 0.00 -0.14 -0.09 -0.69 0.00 0.00 178.15 177.23 1krx h ARG 16 N 0.00 -0.36 -0.69 2.37 2.43 0.08 -2.70 114.38 115.50 1krx h ARG 16 Ca -0.00 0.02 0.15 0.00 -0.81 0.00 0.00 59.98 59.35 1krx h ARG 16 Cb 0.02 0.08 -0.12 0.00 -0.42 0.00 0.00 29.97 29.53 1krx h ARG 16 CO 0.00 -0.24 -0.01 2.35 -1.51 0.00 0.00 179.97 180.56 1krx h TRP 17 N -0.92 -0.07 0.64 2.20 7.01 0.07 1.50 115.95 126.38 1krx h TRP 17 Ca -0.04 0.05 -0.03 0.00 2.11 0.00 0.00 58.89 60.98 1krx h TRP 17 Cb 0.29 0.14 0.01 0.00 -2.10 0.00 0.00 29.16 27.49 1krx h TRP 17 CO 0.01 -0.21 -0.31 0.28 -2.79 0.00 0.00 178.44 175.43 1krx h VAL 18 N 0.10 0.00 0.00 2.65 2.07 -1.67 -3.13 116.25 116.27 1krx h VAL 18 Ca 0.37 -0.19 -0.02 0.00 0.82 0.00 0.00 66.70 67.68 1krx h VAL 18 Cb 0.62 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.39 1krx h VAL 18 CO -0.61 0.00 -0.09 -0.07 0.02 0.00 0.00 177.57 176.82 1krx h LEU 19 N -1.04 0.00 0.53 2.57 3.38 -1.22 -3.07 115.31 116.46 1krx h LEU 19 Ca -0.09 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.86 1krx h LEU 19 Cb 0.65 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.41 1krx h LEU 19 CO 0.14 0.09 -0.25 1.05 0.09 0.00 0.00 178.44 179.56 1krx h GLU 20 N 0.00 -0.69 0.07 1.13 4.11 0.21 -0.84 114.58 118.57 1krx h GLU 20 Ca -0.00 0.05 0.00 0.00 0.07 0.00 0.00 59.36 59.48 1krx h GLU 20 Cb 0.50 0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.90 1krx h GLU 20 CO 0.01 -0.38 -0.07 0.00 0.07 0.00 0.00 179.01 178.64 1krx h ARG 21 N -1.04 -0.14 0.10 1.06 2.47 -1.59 0.33 114.38 115.56 1krx h ARG 21 Ca -0.07 0.01 0.01 0.00 -1.26 0.00 0.00 59.98 58.66 1krx h ARG 21 Cb 0.62 0.03 -0.01 0.00 -1.65 0.00 0.00 29.97 28.96 1krx h ARG 21 CO 0.12 -0.10 -0.11 0.00 0.56 0.00 0.00 179.97 180.44 1krx h ALA 22 N 0.78 -0.21 0.00 0.04 0.00 -1.62 -1.46 119.26 116.79 1krx h ALA 22 Ca 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1krx h ALA 22 Cb 0.15 0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 1krx h ALA 22 CO -0.02 -0.64 -0.10 1.25 0.00 0.00 0.00 179.25 179.75 1krx h LEU 23 N -0.25 0.00 -0.95 0.00 6.46 -1.08 -1.49 115.31 118.00 1krx h LEU 23 Ca 0.01 0.00 -0.09 0.00 -0.12 0.00 0.00 57.88 57.68 1krx h LEU 23 Cb 0.25 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.16 1krx h LEU 23 CO -0.05 0.10 -0.22 0.00 -0.62 0.00 0.00 178.44 177.65 1krx h ALA 24 N 1.90 1.11 -0.03 1.25 0.00 0.67 -1.61 119.26 122.56 1krx h ALA 24 Ca -0.00 -0.33 0.01 0.00 0.00 0.00 0.00 54.91 54.59 1krx h ALA 24 Cb 0.44 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 1krx h ALA 24 CO 0.01 0.55 0.02 0.78 0.00 0.00 0.00 179.25 180.62 1krx h GLY 25 N 0.99 0.00 2.00 0.00 0.00 -0.49 0.33 103.07 105.91 1krx h GLY 25 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.40 1krx h GLY 25 CO 0.04 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.58 1krx h ALA 26 N 1.98 1.00 0.00 3.60 0.00 -1.33 -3.47 119.26 121.04 1krx h ALA 26 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1krx h ALA 26 Cb 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1krx h ALA 26 CO -0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 1krx n GLY 27 N 0.86 1.17 3.43 0.00 0.00 0.12 -5.10 105.19 105.66 1krx n GLY 27 Ca 0.04 -0.24 -0.22 0.00 0.00 0.00 0.00 46.02 45.59 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 2.58 -0.08 0.99 1.02 -1.19 -4.56 118.68 117.44 1krx s LEU 28 Ca 0.00 -1.02 -0.29 0.00 0.02 0.00 0.00 54.13 52.84 1krx s LEU 28 Cb 0.00 -0.97 -0.02 0.00 0.02 0.00 0.00 46.19 45.22 1krx s LEU 28 CO 0.00 -0.02 0.96 -0.89 0.02 0.00 0.00 176.35 176.42 1krx s THR 29 N -2.63 4.84 -0.30 5.49 2.01 0.16 -4.17 115.64 121.03 1krx s THR 29 Ca 0.28 1.96 0.00 0.00 0.31 0.00 0.00 61.69 64.23 1krx s THR 29 Cb -0.04 -4.28 0.06 0.00 0.01 0.00 0.00 72.50 68.26 1krx s THR 29 CO 0.12 0.07 -0.01 0.00 -0.69 0.00 0.00 174.62 174.11 1krx s THR 31 N 1.16 1.02 0.31 0.00 -1.32 -1.09 -4.81 115.64 110.92 1krx s THR 31 Ca -0.03 -0.68 0.10 0.00 -1.21 0.00 0.00 61.69 59.86 1krx s THR 31 Cb -0.20 -0.88 -0.05 0.00 -1.51 0.00 0.00 72.50 69.86 1krx s THR 31 CO -0.03 0.19 -0.03 0.42 -2.21 0.00 0.00 174.62 172.96 1krx s THR 32 N -0.47 2.84 0.29 5.08 -4.23 -1.25 -0.70 115.64 117.19 1krx s THR 32 Ca 0.04 -2.03 0.03 0.00 -1.18 0.00 0.00 61.69 58.54 1krx s THR 32 Cb -0.06 -2.72 -0.04 0.00 1.34 0.00 0.00 72.50 71.02 1krx s THR 32 CO 0.00 -0.29 0.15 -0.36 -0.54 0.00 0.00 174.62 173.58 1krx s PHE 33 N -2.46 1.57 0.04 3.99 0.40 -0.84 -4.93 117.98 115.75 1krx s PHE 33 Ca 0.33 -1.34 -0.32 0.00 -0.60 0.00 0.00 56.93 55.00 1krx s PHE 33 Cb -0.03 -0.85 -0.18 0.00 0.51 0.00 0.00 43.02 42.48 1krx s PHE 33 CO 0.19 -0.50 1.36 1.05 0.70 0.00 0.00 175.22 178.01 1krx h GLU 34 N 2.26 -1.07 0.00 0.44 -0.00 -1.93 -2.67 114.58 111.62 1krx h GLU 34 Ca -0.34 0.07 0.00 0.00 -0.00 0.00 0.00 59.36 59.09 1krx h GLU 34 Cb 1.25 0.24 0.00 0.00 -0.00 0.00 0.00 28.75 30.24 1krx h GLU 34 CO 0.53 -0.70 0.00 -1.71 -0.00 0.00 0.00 179.01 177.13 1krx n ASN 35 N -5.52 -2.38 0.12 3.06 5.15 -1.26 -3.99 115.26 110.44 1krx n ASN 35 Ca -0.14 0.70 0.00 0.00 -0.60 0.00 0.00 54.58 54.54 1krx n ASN 35 Cb 0.44 2.32 0.00 0.00 -0.53 0.00 0.00 39.78 42.02 1krx n ASN 35 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1krx n GLY 36 N -0.18 -0.92 0.39 8.20 0.00 -1.26 -2.28 105.19 109.13 1krx n GLY 36 Ca 0.00 0.15 0.21 0.00 0.00 0.00 0.00 46.02 46.38 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 0.84 1.61 -0.26 -1.98 -2.21 115.58 113.57 1krx h ASN 37 Ca 0.00 0.00 -0.04 0.00 -0.56 0.00 0.00 56.30 55.70 1krx h ASN 37 Cb 0.00 0.00 0.01 0.00 -1.06 0.00 0.00 38.32 37.27 1krx h ASN 37 CO 0.00 0.00 -0.40 -0.08 -1.06 0.00 0.00 177.43 175.89 1krx h GLU 38 N 0.00 -1.09 -0.89 0.81 4.57 -1.98 -2.96 114.58 113.05 1krx h GLU 38 Ca 0.26 0.07 0.21 0.00 -1.18 0.00 0.00 59.36 58.72 1krx h GLU 38 Cb 1.06 0.25 -0.12 0.00 -0.16 0.00 0.00 28.75 29.78 1krx h GLU 38 CO -0.00 -0.73 0.40 0.28 -1.18 0.00 0.00 179.01 177.78 1krx h VAL 39 N -1.23 0.52 -0.82 0.32 2.07 -1.76 0.57 116.25 115.93 1krx h VAL 39 Ca -0.12 -0.15 0.20 0.00 0.82 0.00 0.00 66.70 67.45 1krx h VAL 39 Cb 0.87 0.04 -0.14 0.00 -1.52 0.00 0.00 31.29 30.54 1krx h VAL 39 CO 0.19 0.08 0.08 -0.07 0.02 0.00 0.00 177.57 177.87 1krx h LEU 40 N 0.44 -0.25 -0.38 2.57 3.38 -1.32 1.04 115.31 120.80 1krx h LEU 40 Ca 0.54 0.20 0.04 0.00 0.09 0.00 0.00 57.88 58.75 1krx h LEU 40 Cb 0.98 0.33 -0.04 0.00 0.09 0.00 0.00 40.66 42.02 1krx h LEU 40 CO -0.50 -0.18 0.14 0.00 0.09 0.00 0.00 178.44 177.99 1krx h ALA 41 N 1.75 0.44 -0.45 1.53 0.00 -0.75 0.32 119.26 122.10 1krx h ALA 41 Ca 0.47 0.04 -0.11 0.00 0.00 0.00 0.00 54.91 55.31 1krx h ALA 41 Cb 0.88 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 1krx h ALA 41 CO -0.68 -0.25 -0.15 0.00 0.00 0.00 0.00 179.25 178.17 1krx h ALA 42 N 1.23 0.62 0.00 0.00 0.00 -0.31 -2.92 119.26 117.89 1krx h ALA 42 Ca 0.17 -0.36 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 1krx h ALA 42 Cb 0.14 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1krx h ALA 42 CO -0.16 0.55 -0.29 -0.07 0.00 0.00 0.00 179.25 179.28 1krx h LEU 43 N 0.73 0.00 -2.99 0.00 3.38 0.14 -1.21 115.31 115.37 1krx h LEU 43 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1krx h LEU 43 Cb 0.71 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.46 1krx h LEU 43 CO 0.05 0.29 0.00 0.00 0.09 0.00 0.00 178.44 178.88 1krx h ALA 44 N 1.71 1.00 0.00 1.53 0.00 -0.18 -2.22 119.26 121.09 1krx h ALA 44 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1krx h ALA 44 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1krx h ALA 44 CO 0.04 0.00 0.00 0.45 0.00 0.00 0.00 179.25 179.74 1krx n SER 45 N -3.08 0.88 -3.65 0.00 2.88 -0.86 -5.08 113.62 104.71 1krx n SER 45 Ca -0.03 -1.05 -0.07 0.00 -1.33 0.00 0.00 58.87 56.39 1krx n SER 45 Cb 0.07 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.51 1krx n SER 45 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 1krx s LYS 46 N -0.05 1.20 -0.12 -1.46 2.47 -0.51 -5.12 119.74 116.15 1krx s LYS 46 Ca 0.00 -0.59 -0.03 0.00 -1.56 0.00 0.00 55.97 53.79 1krx s LYS 46 Cb 0.00 0.46 0.05 0.00 -1.46 0.00 0.00 37.83 36.88 1krx s LYS 46 CO 0.00 -0.54 0.06 0.99 0.16 0.00 0.00 175.35 176.02 1krx s THR 47 N -3.42 0.07 0.75 3.43 2.01 -1.26 -3.88 115.64 113.33 1krx s THR 47 Ca 0.08 -0.00 -0.11 0.00 0.31 0.00 0.00 61.69 61.97 1krx s THR 47 Cb -0.02 -0.51 0.04 0.00 0.01 0.00 0.00 72.50 72.02 1krx s THR 47 CO -0.02 -0.05 1.10 -2.16 -0.69 0.00 0.00 174.62 172.79 1krx s PRO 48 N 2.08 2.50 0.15 4.92 0.04 -1.26 -4.25 135.00 139.17 1krx s PRO 48 Ca 0.03 0.55 0.05 0.00 0.04 0.00 0.00 61.00 61.67 1krx s PRO 48 Cb -0.14 -1.97 -0.09 0.00 0.04 0.00 0.00 34.50 32.33 1krx s PRO 48 CO -0.06 -1.31 1.34 -0.44 0.04 0.00 0.00 177.00 176.56 1krx h ASP 49 N -0.86 0.10 -4.87 6.66 5.19 -1.04 -3.45 116.42 118.15 1krx h ASP 49 Ca -0.46 -0.10 -0.15 0.00 -0.62 0.00 0.00 57.03 55.71 1krx h ASP 49 Cb 1.26 -0.03 -0.21 0.00 0.18 0.00 0.00 39.33 40.53 1krx h ASP 49 CO 0.62 0.98 -0.47 0.54 -3.12 0.00 0.00 179.24 177.79 1krx s VAL 50 N -2.95 0.07 -0.09 -1.35 0.11 -0.90 -4.63 120.40 110.66 1krx s VAL 50 Ca -0.01 -0.61 -0.18 0.00 -2.93 0.00 0.00 61.98 58.25 1krx s VAL 50 Cb 0.10 -0.44 0.04 0.00 -1.53 0.00 0.00 36.38 34.56 1krx s VAL 50 CO 0.82 -0.33 0.45 -0.22 -3.33 0.00 0.00 175.10 172.48 1krx s LEU 51 N -1.25 0.30 -0.14 2.54 2.96 -0.51 -2.02 118.68 120.57 1krx s LEU 51 Ca -0.13 0.58 0.01 0.00 -0.22 0.00 0.00 54.13 54.36 1krx s LEU 51 Cb -0.07 1.65 0.02 0.00 0.50 0.00 0.00 46.19 48.29 1krx s LEU 51 CO 0.02 -0.35 -0.16 -0.76 -1.32 0.00 0.00 176.35 173.78 1krx s LEU 52 N -0.61 1.78 0.11 -0.68 1.43 0.16 0.75 118.68 121.62 1krx s LEU 52 Ca -0.07 -0.50 0.06 0.00 -1.03 0.00 0.00 54.13 52.60 1krx s LEU 52 Cb -0.03 -1.21 -0.04 0.00 0.03 0.00 0.00 46.19 44.94 1krx s LEU 52 CO 0.04 -0.02 -0.06 -0.55 0.23 0.00 0.00 176.35 175.99 1krx s SER 53 N 1.26 4.61 0.85 2.29 0.15 0.23 0.17 113.70 123.27 1krx s SER 53 Ca 0.00 -0.33 -0.12 0.00 0.70 0.00 0.00 55.95 56.20 1krx s SER 53 Cb -0.14 -0.96 0.11 0.00 -1.71 0.00 0.00 66.02 63.32 1krx s SER 53 CO -0.07 0.17 1.16 -0.62 1.20 0.00 0.00 173.24 175.07 1krx s ASP 54 N -2.32 4.05 0.16 5.45 2.15 0.14 -2.88 116.67 123.43 1krx s ASP 54 Ca 0.23 0.89 -0.05 0.00 0.43 0.00 0.00 52.55 54.05 1krx s ASP 54 Cb -0.11 -1.44 -0.02 0.00 -0.30 0.00 0.00 42.92 41.05 1krx s ASP 54 CO 0.16 -2.20 0.19 -0.51 -0.17 0.00 0.00 175.17 172.63 1krx s ILE 55 N -3.42 0.07 -0.66 4.11 2.07 -1.26 -4.75 121.20 117.36 1krx s ILE 55 Ca 0.63 -1.66 -0.02 0.00 -1.41 0.00 0.00 60.65 58.19 1krx s ILE 55 Cb -0.13 -2.00 -0.03 0.00 0.13 0.00 0.00 42.46 40.44 1krx s ILE 55 CO 0.51 -0.32 0.60 -2.11 -1.91 0.00 0.00 174.94 171.71 1krx n ARG 56 N -0.18 -1.31 0.17 3.50 1.85 0.11 -4.79 116.66 116.00 1krx n ARG 56 Ca -0.05 0.95 0.00 0.00 -1.00 0.00 0.00 57.85 57.74 1krx n ARG 56 Cb 0.63 -4.68 0.00 0.00 -1.05 0.00 0.00 32.46 27.36 1krx n ARG 56 CO 0.00 0.00 0.00 -0.12 -0.01 0.00 0.00 177.63 177.50 1krx n MET 57 N -2.16 0.00 0.00 2.89 1.56 0.44 -4.94 117.12 114.90 1krx n MET 57 Ca -0.03 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.40 1krx n MET 57 Cb 0.54 0.00 0.00 0.00 2.15 0.00 0.00 33.22 35.91 1krx n MET 57 CO 0.00 0.00 0.00 -0.35 -0.73 0.00 0.00 175.97 174.89 1krx n PRO 58 N -3.20 1.31 0.00 2.12 -0.04 -1.11 -4.91 135.00 129.17 1krx n PRO 58 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1krx n PRO 58 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 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 2.32 -2.12 2.51 0.55 0.00 -1.26 -3.65 105.19 103.54 1krx n GLY 59 Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.84 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 -1.56 1.84 0.00 1.61 0.00 -1.26 -4.78 117.12 112.97 1krx n MET 60 Ca 0.00 -1.23 0.00 0.00 -0.00 0.00 0.00 57.70 56.47 1krx n MET 60 Cb 0.00 -2.28 0.00 0.00 0.00 0.00 0.00 33.22 30.94 1krx n MET 60 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 175.97 172.50 1krx n ASP 61 N 3.83 0.00 0.00 6.12 2.03 -1.24 -1.73 116.55 125.56 1krx n ASP 61 Ca 0.39 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.70 1krx n ASP 61 Cb 0.23 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.63 1krx n ASP 61 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1krx n GLY 62 N 0.00 0.02 0.23 0.27 0.00 -1.26 0.17 105.19 104.61 1krx n GLY 62 Ca 0.00 -0.01 0.16 0.00 0.00 0.00 0.00 46.02 46.17 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 -1.63 -1.63 115.31 115.90 1krx h LEU 63 Ca 0.00 0.00 0.01 0.00 0.08 0.00 0.00 57.88 57.97 1krx h LEU 63 Cb 0.00 0.00 -0.04 0.00 1.08 0.00 0.00 40.66 41.70 1krx h LEU 63 CO 0.00 0.00 0.54 0.00 -1.08 0.00 0.00 178.44 177.90 1krx h ALA 64 N 2.03 1.44 -0.84 1.53 0.00 -1.84 -1.64 119.26 119.93 1krx h ALA 64 Ca 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1krx h ALA 64 Cb 0.10 -0.32 -0.04 0.00 0.00 0.00 0.00 17.79 17.53 1krx h ALA 64 CO 0.00 0.51 0.48 -0.07 0.00 0.00 0.00 179.25 180.17 1krx h LEU 65 N 1.08 1.04 -0.73 0.00 3.38 -1.61 -2.28 115.31 116.19 1krx h LEU 65 Ca 0.30 -0.08 0.08 0.00 0.09 0.00 0.00 57.88 58.28 1krx h LEU 65 Cb -0.09 -0.26 -0.07 0.00 0.09 0.00 0.00 40.66 40.33 1krx h LEU 65 CO -0.07 0.82 0.40 -0.07 0.09 0.00 0.00 178.44 179.60 1krx h LEU 66 N 1.17 0.56 -0.78 1.67 -0.00 -1.42 -0.60 115.31 115.91 1krx h LEU 66 Ca 0.30 0.05 0.04 0.00 -0.00 0.00 0.00 57.88 58.27 1krx h LEU 66 Cb -0.00 -0.06 -0.05 0.00 -0.00 0.00 0.00 40.66 40.55 1krx h LEU 66 CO -0.05 0.33 0.49 0.50 -0.00 0.00 0.00 178.44 179.71 1krx h LYS 67 N 0.69 0.90 -0.57 1.13 3.64 -1.28 -2.08 116.57 119.00 1krx h LYS 67 Ca 0.35 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 59.60 1krx h LYS 67 Cb 0.31 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 31.90 1krx h LYS 67 CO -0.24 0.59 0.06 1.96 -2.27 0.00 0.00 179.45 179.56 1krx h GLN 68 N 0.92 0.96 -0.11 1.90 4.20 -1.06 -2.75 115.11 119.19 1krx h GLN 68 Ca 0.33 -0.27 0.03 0.00 0.06 0.00 0.00 58.65 58.79 1krx h GLN 68 Cb 0.08 -0.10 -0.03 0.00 0.30 0.00 0.00 27.48 27.73 1krx h GLN 68 CO -0.14 0.93 -0.05 0.82 -0.67 0.00 0.00 178.83 179.72 1krx h ILE 69 N 0.85 0.83 0.00 2.54 2.04 -0.54 -2.09 117.51 121.14 1krx h ILE 69 Ca 0.17 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 66.01 1krx h ILE 69 Cb 0.46 0.83 -0.00 0.00 -0.74 0.00 0.00 36.82 37.36 1krx h ILE 69 CO 0.02 0.00 -0.11 0.07 0.00 0.00 0.00 178.15 178.13 1krx h LYS 70 N -0.04 0.00 0.00 2.37 5.09 -1.37 -1.70 116.57 120.92 1krx h LYS 70 Ca 0.06 0.00 -0.02 0.00 0.09 0.00 0.00 60.65 60.78 1krx h LYS 70 Cb 0.13 0.00 -0.00 0.00 0.10 0.00 0.00 32.23 32.46 1krx h LYS 70 CO -0.13 0.11 -0.10 1.96 -2.09 0.00 0.00 179.45 179.19 1krx h GLN 71 N 0.00 0.00 0.00 0.07 4.20 -1.06 -3.11 115.11 115.21 1krx h GLN 71 Ca -0.00 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.71 1krx h GLN 71 Cb 0.34 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.12 1krx h GLN 71 CO 0.01 0.10 -1.59 0.54 -0.67 0.00 0.00 178.83 177.23 1krx n ARG 72 N -3.42 0.41 -4.17 1.46 5.12 -0.78 -5.04 116.66 110.26 1krx n ARG 72 Ca -0.01 -0.11 -0.24 0.00 -1.93 0.00 0.00 57.85 55.55 1krx n ARG 72 Cb 0.27 -1.30 -0.07 0.00 -1.16 0.00 0.00 32.46 30.20 1krx n ARG 72 CO 0.00 0.00 0.00 -3.38 -1.93 0.00 0.00 177.63 172.32 1krx s HIS 73 N -2.87 2.63 -0.17 -1.55 -3.43 -0.71 -4.89 115.29 104.29 1krx s HIS 73 Ca -0.05 -0.48 -0.19 0.00 -0.80 0.00 0.00 55.06 53.54 1krx s HIS 73 Cb 0.08 -1.73 -0.22 0.00 -1.43 0.00 0.00 32.58 29.28 1krx s HIS 73 CO 0.53 0.31 0.35 -1.00 -2.00 0.00 0.00 174.74 172.93 1krx h PRO 74 N 1.56 0.08 -0.18 -0.38 0.13 -1.89 -3.44 132.00 127.88 1krx h PRO 74 Ca -0.43 -0.13 -0.25 0.00 -0.87 0.00 0.00 66.00 64.32 1krx h PRO 74 Cb 1.25 0.05 -0.18 0.00 0.13 0.00 0.00 31.00 32.25 1krx h PRO 74 CO 0.67 1.06 -0.49 -1.33 -0.23 0.00 0.00 178.00 177.68 1krx n MET 75 N -4.24 1.11 -2.45 0.86 2.81 -1.24 -4.75 117.12 109.22 1krx n MET 75 Ca -0.29 -2.05 -0.43 0.00 -1.81 0.00 0.00 57.70 53.12 1krx n MET 75 Cb 0.75 -0.60 -0.02 0.00 -0.71 0.00 0.00 33.22 32.64 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 -2.80 3.74 -0.17 4.03 1.98 -1.26 -4.78 118.68 119.43 1krx s LEU 76 Ca 0.23 0.94 -0.29 0.00 -2.89 0.00 0.00 54.13 52.12 1krx s LEU 76 Cb 0.36 -3.54 -0.04 0.00 0.66 0.00 0.00 46.19 43.63 1krx s LEU 76 CO -0.06 -1.21 1.75 -2.16 -1.89 0.00 0.00 176.35 172.77 1krx s PRO 77 N 4.44 3.79 0.13 0.98 0.04 -1.20 -4.11 135.00 139.06 1krx s PRO 77 Ca 0.56 1.89 0.06 0.00 0.04 0.00 0.00 61.00 63.55 1krx s PRO 77 Cb -0.14 -4.09 -0.04 0.00 0.04 0.00 0.00 34.50 30.27 1krx s PRO 77 CO 0.27 -1.31 0.02 0.08 0.04 0.00 0.00 177.00 176.10 1krx s VAL 78 N 5.41 3.97 -0.09 -0.36 1.01 -1.25 -1.42 120.40 127.67 1krx s VAL 78 Ca 0.78 -1.16 -0.02 0.00 0.00 0.00 0.00 61.98 61.58 1krx s VAL 78 Cb -0.29 -2.95 0.03 0.00 0.00 0.00 0.00 36.38 33.17 1krx s VAL 78 CO 0.32 0.01 0.02 -0.63 0.00 0.00 0.00 175.10 174.81 1krx s ILE 79 N -1.52 0.32 0.07 2.22 1.01 0.23 -0.52 121.20 123.02 1krx s ILE 79 Ca 0.27 0.04 -0.11 0.00 0.00 0.00 0.00 60.65 60.85 1krx s ILE 79 Cb -0.11 -0.57 -0.06 0.00 0.01 0.00 0.00 42.46 41.74 1krx s ILE 79 CO 0.19 0.16 0.42 -0.63 0.00 0.00 0.00 174.94 175.08 1krx s ILE 80 N 1.99 5.06 -0.57 2.92 -1.09 -1.17 0.78 121.20 129.11 1krx s ILE 80 Ca 0.04 0.56 0.26 0.00 -2.23 0.00 0.00 60.65 59.27 1krx s ILE 80 Cb -0.13 -3.66 0.30 0.00 -1.58 0.00 0.00 42.46 37.38 1krx s ILE 80 CO -0.06 0.33 1.75 0.00 -1.23 0.00 0.00 174.94 175.74 1krx h MET 81 N 3.86 0.00 -3.96 2.79 -0.00 -1.64 0.51 114.93 116.49 1krx h MET 81 Ca -0.49 0.00 -0.12 0.00 -0.00 0.00 0.00 59.70 59.09 1krx h MET 81 Cb 1.20 0.00 -0.11 0.00 -0.00 0.00 0.00 31.60 32.68 1krx h MET 81 CO 0.65 0.00 -0.29 0.99 -0.00 0.00 0.00 176.91 178.26 1krx s THR 82 N -3.20 0.01 -0.29 -0.10 2.01 -0.90 -1.13 115.64 112.03 1krx s THR 82 Ca 0.08 -1.58 0.20 0.00 0.31 0.00 0.00 61.69 60.71 1krx s THR 82 Cb 0.10 -2.24 0.48 0.00 0.01 0.00 0.00 72.50 70.86 1krx s THR 82 CO 0.56 -0.04 1.17 0.00 -0.69 0.00 0.00 174.62 175.62 1krx n ALA 83 N -0.33 2.71 -2.05 7.40 0.00 -1.26 -4.78 120.51 122.20 1krx n ALA 83 Ca -0.01 -2.47 -0.43 0.00 0.00 0.00 0.00 53.44 50.53 1krx n ALA 83 Cb 0.63 -0.88 -0.03 0.00 0.00 0.00 0.00 19.45 19.17 1krx n ALA 83 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.50 176.49 1krx s HIS 84 N -2.93 1.97 0.11 0.00 3.76 -1.26 -4.73 115.29 112.21 1krx s HIS 84 Ca 0.24 0.52 0.00 0.00 -0.15 0.00 0.00 55.06 55.67 1krx s HIS 84 Cb 0.36 -4.03 0.00 0.00 1.11 0.00 0.00 32.58 30.02 1krx s HIS 84 CO -0.04 -3.08 0.00 0.43 -0.85 0.00 0.00 174.74 171.19 1krx n SER 85 N 8.94 -3.45 -2.04 1.40 7.64 -1.26 -4.74 113.62 120.12 1krx n SER 85 Ca 0.20 0.51 -0.13 0.00 1.01 0.00 0.00 58.87 60.46 1krx n SER 85 Cb 0.45 -1.65 -0.02 0.00 -1.01 0.00 0.00 64.21 61.98 1krx n SER 85 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1krx n ASP 86 N -4.21 -3.79 0.28 6.43 9.92 -1.26 -4.78 116.55 119.14 1krx n ASP 86 Ca 0.00 0.23 0.18 0.00 -0.53 0.00 0.00 54.79 54.68 1krx n ASP 86 Cb 0.22 -3.33 0.93 0.00 -0.64 0.00 0.00 41.12 38.29 1krx n ASP 86 CO 0.00 0.00 0.00 0.25 0.13 0.00 0.00 177.20 177.58 1krx h LEU 87 N 0.00 0.00 -0.83 0.64 7.12 -1.85 -2.47 115.31 117.92 1krx h LEU 87 Ca -0.29 0.00 0.18 0.00 0.13 0.00 0.00 57.88 57.90 1krx h LEU 87 Cb 1.08 0.00 -0.11 0.00 -0.53 0.00 0.00 40.66 41.10 1krx h LEU 87 CO 0.37 0.00 0.33 0.44 -0.13 0.00 0.00 178.44 179.45 1krx h ASP 88 N 0.00 0.27 0.84 1.25 5.19 -2.00 0.27 116.42 122.26 1krx h ASP 88 Ca 0.04 0.14 -0.04 0.00 -0.62 0.00 0.00 57.03 56.55 1krx h ASP 88 Cb 0.46 0.13 -0.01 0.00 0.18 0.00 0.00 39.33 40.09 1krx h ASP 88 CO -0.00 0.04 -0.17 0.00 -3.12 0.00 0.00 179.24 175.98 1krx h ALA 89 N 1.64 1.05 -0.69 3.45 0.00 -1.80 -2.93 119.26 119.98 1krx h ALA 89 Ca 0.49 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 55.17 1krx h ALA 89 Cb 0.86 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 1krx h ALA 89 CO -0.49 0.22 0.15 0.00 0.00 0.00 0.00 179.25 179.13 1krx h ALA 90 N 1.83 0.96 -0.19 0.00 0.00 -0.60 0.18 119.26 121.43 1krx h ALA 90 Ca -0.00 -0.25 -0.08 0.00 0.00 0.00 0.00 54.91 54.57 1krx h ALA 90 Cb 0.64 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.17 1krx h ALA 90 CO 0.02 0.66 -0.20 0.28 0.00 0.00 0.00 179.25 180.02 1krx h VAL 91 N 1.05 1.33 0.00 0.00 2.07 -1.36 -2.71 116.25 116.63 1krx h VAL 91 Ca 0.22 -1.37 -0.02 0.00 0.82 0.00 0.00 66.70 66.35 1krx h VAL 91 Cb 0.39 1.79 -0.00 0.00 -1.52 0.00 0.00 31.29 31.95 1krx h VAL 91 CO 0.01 0.41 -0.11 0.28 0.02 0.00 0.00 177.57 178.18 1krx h SER 92 N 0.13 0.00 -0.71 0.57 0.02 -1.39 -1.83 113.55 110.34 1krx h SER 92 Ca 0.03 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.96 1krx h SER 92 Cb 0.74 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.25 1krx h SER 92 CO 0.05 0.11 0.36 0.00 -1.14 0.00 0.00 176.83 176.21 1krx h ALA 93 N 1.89 0.92 0.00 3.77 0.00 -0.34 -0.66 119.26 124.84 1krx h ALA 93 Ca -0.00 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1krx h ALA 93 Cb 0.21 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 1krx h ALA 93 CO 0.01 0.47 -0.01 1.88 0.00 0.00 0.00 179.25 181.60 1krx h TYR 94 N 0.99 0.00 -0.15 0.00 0.05 -1.10 0.22 116.97 116.97 1krx h TYR 94 Ca 0.25 0.00 -0.17 0.00 0.05 0.00 0.00 58.73 58.86 1krx h TYR 94 Cb 0.09 0.00 0.01 0.00 1.01 0.00 0.00 36.73 37.84 1krx h TYR 94 CO 0.00 0.01 -0.56 -0.56 -1.05 0.00 0.00 178.16 176.01 1krx h GLN 95 N 0.00 0.65 0.00 4.88 3.07 -1.08 -3.17 115.11 119.46 1krx h GLN 95 Ca -0.00 -0.49 0.00 0.00 0.09 0.00 0.00 58.65 58.25 1krx h GLN 95 Cb 0.08 0.09 0.00 0.00 0.08 0.00 0.00 27.48 27.73 1krx h GLN 95 CO 0.00 1.11 0.00 -0.56 0.09 0.00 0.00 178.83 179.47 1krx h GLN 96 N 0.32 0.00 0.00 0.06 3.07 -1.17 -3.46 115.11 113.93 1krx h GLN 96 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.71 1krx h GLN 96 Cb 1.19 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.75 1krx h GLN 96 CO 0.12 0.00 0.00 0.41 0.09 0.00 0.00 178.83 179.45 1krx n GLY 97 N 0.89 0.15 3.57 0.06 0.00 -0.85 -3.72 105.19 105.29 1krx n GLY 97 Ca 0.04 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.70 1krx n GLY 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1krx n ALA 98 N 0.00 -0.55 -0.08 4.61 0.00 -0.02 -3.28 120.51 121.19 1krx n ALA 98 Ca 0.00 -0.17 -0.13 0.00 0.00 0.00 0.00 53.44 53.14 1krx n ALA 98 Cb 0.00 -2.04 -0.08 0.00 0.00 0.00 0.00 19.45 17.33 1krx n ALA 98 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 1krx h PHE 99 N -0.19 0.00 0.00 0.00 3.57 -1.06 -3.42 116.94 115.84 1krx h PHE 99 Ca -0.47 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.03 1krx h PHE 99 Cb 1.34 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.08 1krx h PHE 99 CO 0.38 0.83 0.00 -0.25 -2.23 0.00 0.00 178.31 177.03 1krx n ASP 100 N -4.57 0.00 -3.88 0.41 8.00 -1.10 -5.01 116.55 110.40 1krx n ASP 100 Ca -0.16 0.00 -0.25 0.00 0.71 0.00 0.00 54.79 55.09 1krx n ASP 100 Cb 0.44 0.00 -0.17 0.00 -0.02 0.00 0.00 41.12 41.37 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 1.17 -0.08 1.24 1.51 -1.26 -3.03 117.35 113.90 1krx s TYR 101 Ca 0.00 -0.50 -0.04 0.00 -1.01 0.00 0.00 57.07 55.52 1krx s TYR 101 Cb 0.00 -1.03 -0.04 0.00 -0.11 0.00 0.00 41.96 40.78 1krx s TYR 101 CO 0.00 -0.40 0.07 -1.17 -1.11 0.00 0.00 175.55 172.94 1krx s LEU 102 N 1.59 3.96 1.18 -1.29 2.96 0.18 -4.95 118.68 122.31 1krx s LEU 102 Ca 0.01 0.27 -0.15 0.00 -0.22 0.00 0.00 54.13 54.05 1krx s LEU 102 Cb -0.13 -2.01 0.25 0.00 0.50 0.00 0.00 46.19 44.81 1krx s LEU 102 CO -0.05 0.37 0.74 -0.81 -1.32 0.00 0.00 176.35 175.28 1krx n PRO 103 N 1.89 -2.42 -0.30 0.98 -0.04 -1.25 -2.13 135.00 131.75 1krx n PRO 103 Ca -0.18 -0.68 0.10 0.00 -0.04 0.00 0.00 63.50 62.70 1krx n PRO 103 Cb 0.54 -2.03 0.23 0.00 -0.04 0.00 0.00 33.50 32.20 1krx n PRO 103 CO 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 175.50 175.24 1krx h LYS 104 N -2.60 0.10 -6.39 0.54 1.63 -1.51 -3.40 116.57 104.93 1krx h LYS 104 Ca -0.61 -0.01 -0.52 0.00 -0.85 0.00 0.00 60.65 58.67 1krx h LYS 104 Cb 1.35 -0.02 0.23 0.00 -0.60 0.00 0.00 32.23 33.19 1krx h LYS 104 CO 0.47 0.06 -1.44 -0.35 -3.45 0.00 0.00 179.45 174.75 1krx n PRO 105 N -5.36 -0.42 0.00 1.90 -0.04 -1.26 -4.89 135.00 124.93 1krx n PRO 105 Ca 0.19 -0.10 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 1krx n PRO 105 Cb 0.62 -1.42 0.00 0.00 -0.04 0.00 0.00 33.50 32.66 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 -3.42 0.00 -0.34 0.54 7.35 -1.26 -4.91 117.46 115.42 1krx n PHE 106 Ca 0.01 0.00 0.01 0.00 -0.76 0.00 0.00 57.45 56.72 1krx n PHE 106 Cb 0.60 0.00 -0.00 0.00 0.35 0.00 0.00 39.48 40.43 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 -0.13 -0.84 -0.05 -2.13 5.75 -1.26 -0.43 116.55 117.47 1krx n ASP 107 Ca 0.00 0.10 -0.12 0.00 -0.01 0.00 0.00 54.79 54.75 1krx n ASP 107 Cb 0.00 -0.52 -0.07 0.00 -1.03 0.00 0.00 41.12 39.51 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 -0.08 1.31 0.06 2.12 5.03 -1.96 0.93 117.51 124.91 1krx h ILE 108 Ca 0.00 -1.05 0.03 0.00 -0.12 0.00 0.00 64.86 63.72 1krx h ILE 108 Cb 0.08 1.74 -0.04 0.00 -3.03 0.00 0.00 36.82 35.56 1krx h ILE 108 CO 0.00 0.30 -0.30 0.44 -0.68 0.00 0.00 178.15 177.92 1krx h ASP 109 N -0.07 -0.86 0.93 1.72 3.32 -1.98 0.93 116.42 120.41 1krx h ASP 109 Ca 0.03 0.11 -0.17 0.00 0.02 0.00 0.00 57.03 57.01 1krx h ASP 109 Cb 0.50 0.34 -0.02 0.00 0.22 0.00 0.00 39.33 40.36 1krx h ASP 109 CO 0.02 -0.37 -0.83 -0.33 -1.72 0.00 0.00 179.24 176.00 1krx h GLU 110 N -0.48 0.00 0.00 3.56 4.39 -1.22 -2.72 114.58 118.12 1krx h GLU 110 Ca 0.05 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.72 1krx h GLU 110 Cb 0.54 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.18 1krx h GLU 110 CO -0.21 0.83 -0.30 0.00 -1.16 0.00 0.00 179.01 178.17 1krx h ALA 111 N 1.17 0.03 -0.64 3.43 0.00 0.19 -3.11 119.26 120.33 1krx h ALA 111 Ca -0.01 -0.37 0.15 0.00 0.00 0.00 0.00 54.91 54.68 1krx h ALA 111 Cb 1.52 0.24 -0.04 0.00 0.00 0.00 0.00 17.79 19.52 1krx h ALA 111 CO 0.11 0.24 0.44 0.28 0.00 0.00 0.00 179.25 180.31 1krx h VAL 112 N -1.00 0.77 0.47 0.00 2.07 0.77 0.34 116.25 119.67 1krx h VAL 112 Ca -0.04 -0.07 -0.02 0.00 0.82 0.00 0.00 66.70 67.38 1krx h VAL 112 Cb 0.46 0.54 0.00 0.00 -1.52 0.00 0.00 31.29 30.77 1krx h VAL 112 CO -0.02 0.04 -0.23 0.00 0.02 0.00 0.00 177.57 177.37 1krx h ALA 113 N 1.69 -0.65 0.00 1.67 0.00 -1.50 -1.46 119.26 119.01 1krx h ALA 113 Ca 0.31 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 1krx h ALA 113 Cb 0.90 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.95 1krx h ALA 113 CO -0.06 -0.87 -0.04 1.25 0.00 0.00 0.00 179.25 179.53 1krx h LEU 114 N -0.65 0.00 0.05 0.00 5.85 -1.09 -2.91 115.31 116.57 1krx h LEU 114 Ca -0.06 0.00 -0.08 0.00 0.84 0.00 0.00 57.88 58.58 1krx h LEU 114 Cb 0.50 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.54 1krx h LEU 114 CO 0.10 0.04 -0.34 1.62 -0.34 0.00 0.00 178.44 179.52 1krx h VAL 115 N 0.00 1.64 -0.45 1.05 3.04 -0.12 -2.97 116.25 118.44 1krx h VAL 115 Ca -0.00 -2.33 -0.11 0.00 -1.01 0.00 0.00 66.70 63.26 1krx h VAL 115 Cb 0.70 3.19 -0.02 0.00 -2.01 0.00 0.00 31.29 33.15 1krx h VAL 115 CO 0.01 0.63 -0.15 -0.33 -1.01 0.00 0.00 177.57 176.72 1krx h GLU 116 N -0.67 0.84 0.00 4.17 5.08 -1.35 -2.24 114.58 120.42 1krx h GLU 116 Ca -0.06 -0.31 -0.02 0.00 -1.00 0.00 0.00 59.36 57.97 1krx h GLU 116 Cb 1.23 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 30.42 1krx h GLU 116 CO 0.06 0.94 -0.11 0.00 -1.00 0.00 0.00 179.01 178.90 1krx h ARG 117 N 0.75 0.00 0.07 2.33 3.08 -1.63 -1.92 114.38 117.06 1krx h ARG 117 Ca 0.12 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.16 1krx h ARG 117 Cb 0.66 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.71 1krx h ARG 117 CO 0.05 0.11 -0.03 0.00 -1.07 0.00 0.00 179.97 179.02 1krx h ALA 118 N 1.89 -0.09 -0.14 0.04 0.00 -1.24 -2.09 119.26 117.63 1krx h ALA 118 Ca -0.00 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.61 1krx h ALA 118 Cb 0.34 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1krx h ALA 118 CO 0.01 -0.19 0.06 0.82 0.00 0.00 0.00 179.25 179.95 1krx h ILE 119 N -0.83 1.06 -0.22 0.00 2.04 -1.32 0.59 117.51 118.83 1krx h ILE 119 Ca -0.01 -0.19 -0.11 0.00 1.00 0.00 0.00 64.86 65.55 1krx h ILE 119 Cb 0.62 0.89 -0.00 0.00 -0.74 0.00 0.00 36.82 37.59 1krx h ILE 119 CO 0.02 0.07 -0.31 0.28 0.00 0.00 0.00 178.15 178.21 1krx h SER 120 N 0.20 0.65 0.96 1.72 0.02 -1.39 0.82 113.55 116.52 1krx h SER 120 Ca 0.05 -0.51 -0.16 0.00 -0.84 0.00 0.00 61.79 60.33 1krx h SER 120 Cb 0.05 -0.18 -0.02 0.00 0.14 0.00 0.00 62.40 62.38 1krx h SER 120 CO -0.01 1.03 -0.77 0.45 -1.14 0.00 0.00 176.83 176.40 1krx h HIS 121 N 0.29 0.00 0.14 3.45 3.86 -0.70 -3.33 115.15 118.86 1krx h HIS 121 Ca 0.02 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.23 1krx h HIS 121 Cb 0.88 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.35 1krx h HIS 121 CO 0.08 0.77 -0.07 -0.92 0.86 0.00 0.00 177.93 178.66 1krx h TYR 122 N 0.00 -0.17 -3.26 2.45 3.20 0.18 -3.50 116.97 115.87 1krx h TYR 122 Ca -0.01 -0.00 0.36 0.00 3.14 0.00 0.00 58.73 62.22 1krx h TYR 122 Cb 1.46 0.06 -0.13 0.00 1.54 0.00 0.00 36.73 39.65 1krx h TYR 122 CO 0.00 0.20 -0.82 0.94 -1.64 0.00 0.00 178.16 176.84 1krx n GLN 123 N -4.87 -2.97 0.00 1.82 7.27 0.28 -5.07 117.38 113.83 1krx n GLN 123 Ca -0.06 2.19 0.12 0.00 0.07 0.00 0.00 57.00 59.32 1krx n GLN 123 Cb 0.22 -3.58 0.17 0.00 2.41 0.00 0.00 30.24 29.46 1krx n GLN 123 CO 0.00 0.00 0.00 -0.85 0.07 0.00 0.00 177.06 176.28