#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 1.07 0.44 0.03 -0.21 -1.26 -5.01 119.66 114.71 1krx s GLN 2 Ca 0.00 -1.31 0.30 0.00 0.02 0.00 0.00 55.36 54.37 1krx s GLN 2 Cb 0.00 -0.90 1.57 0.00 1.00 0.00 0.00 33.01 34.68 1krx s GLN 2 CO 0.00 0.16 1.91 0.07 -2.12 0.00 0.00 175.29 175.31 1krx h ARG 3 N 3.31 0.00 -2.47 2.91 0.11 -2.05 -3.47 114.38 112.72 1krx h ARG 3 Ca -0.39 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.69 1krx h ARG 3 Cb 1.20 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.28 1krx h ARG 3 CO 0.53 0.00 0.00 0.41 0.10 0.00 0.00 179.97 181.01 1krx n GLY 4 N -1.06 -2.37 3.27 0.08 0.00 -1.26 -4.43 105.19 99.42 1krx n GLY 4 Ca -0.02 -0.37 -0.36 0.00 0.00 0.00 0.00 46.02 45.27 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 3.54 -0.17 -0.61 1.09 -1.26 -0.04 121.20 123.75 1krx s ILE 5 Ca 0.00 -0.98 -0.04 0.00 -1.10 0.00 0.00 60.65 58.53 1krx s ILE 5 Cb 0.00 -2.89 -0.03 0.00 -1.06 0.00 0.00 42.46 38.48 1krx s ILE 5 CO 0.00 0.01 -0.02 0.54 -0.10 0.00 0.00 174.94 175.38 1krx s VAL 6 N 1.40 4.04 0.03 2.92 0.11 0.13 0.39 120.40 129.41 1krx s VAL 6 Ca -0.00 -0.30 0.07 0.00 -2.93 0.00 0.00 61.98 58.81 1krx s VAL 6 Cb -0.18 -2.79 -0.03 0.00 -1.53 0.00 0.00 36.38 31.85 1krx s VAL 6 CO 0.01 0.48 -0.18 0.26 -3.33 0.00 0.00 175.10 172.34 1krx s TRP 7 N 0.48 2.57 0.04 1.54 0.52 -0.86 -1.66 118.94 121.57 1krx s TRP 7 Ca -0.02 -0.25 0.03 0.00 0.02 0.00 0.00 56.10 55.88 1krx s TRP 7 Cb -0.14 -1.49 -0.02 0.00 -1.15 0.00 0.00 33.47 30.67 1krx s TRP 7 CO 0.02 0.24 -0.09 0.08 0.02 0.00 0.00 176.95 177.23 1krx s VAL 8 N -0.90 0.63 -0.25 4.03 1.01 0.19 -1.09 120.40 124.03 1krx s VAL 8 Ca 0.14 -0.94 -0.02 0.00 0.00 0.00 0.00 61.98 61.16 1krx s VAL 8 Cb -0.10 -0.65 0.08 0.00 0.00 0.00 0.00 36.38 35.71 1krx s VAL 8 CO 0.05 -0.24 0.07 -0.69 0.00 0.00 0.00 175.10 174.29 1krx s VAL 9 N -1.10 0.55 0.00 2.92 1.01 0.39 0.57 120.40 124.74 1krx s VAL 9 Ca -0.06 -0.87 0.00 0.00 0.00 0.00 0.00 61.98 61.05 1krx s VAL 9 Cb -0.08 -1.24 0.00 0.00 0.00 0.00 0.00 36.38 35.06 1krx s VAL 9 CO 0.01 -0.45 0.00 -0.67 0.00 0.00 0.00 175.10 173.99 1krx n ASP 10 N 5.01 0.00 0.00 3.32 -0.08 -1.06 0.23 116.55 123.97 1krx n ASP 10 Ca -0.06 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.22 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 -1.26 -3.99 116.55 112.89 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 -0.22 0.00 0.00 2.34 0.00 0.00 41.12 43.24 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 0.08 0.00 -0.29 1.67 2.03 -1.25 -3.65 116.55 115.14 1krx n ASP 12 Ca 0.00 0.00 0.16 0.00 0.52 0.00 0.00 54.79 55.47 1krx n ASP 12 Cb 0.00 0.00 0.30 0.00 -0.72 0.00 0.00 41.12 40.70 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 5.90 -0.03 0.14 1.67 2.88 -1.26 0.47 113.62 123.40 1krx n SER 13 Ca 0.00 1.46 -0.10 0.00 -1.33 0.00 0.00 58.87 58.90 1krx n SER 13 Cb 0.00 -0.57 -0.06 0.00 -0.75 0.00 0.00 64.21 62.84 1krx n SER 13 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1krx h SER 14 N 0.00 -0.85 0.80 -3.46 0.87 -1.89 0.93 113.55 109.96 1krx h SER 14 Ca 0.56 0.07 -0.01 0.00 -1.23 0.00 0.00 61.79 61.19 1krx h SER 14 Cb 1.24 0.29 -0.00 0.00 -0.44 0.00 0.00 62.40 63.49 1krx h SER 14 CO -0.79 -0.38 -0.03 0.40 -0.53 0.00 0.00 176.83 175.51 1krx h ILE 15 N -0.55 0.08 0.31 2.23 1.08 -1.22 -3.10 117.51 116.34 1krx h ILE 15 Ca -0.03 -0.48 -0.02 0.00 -0.39 0.00 0.00 64.86 63.95 1krx h ILE 15 Cb 0.50 1.44 0.00 0.00 -3.07 0.00 0.00 36.82 35.69 1krx h ILE 15 CO -0.07 0.03 -0.15 -0.09 -0.69 0.00 0.00 178.15 177.17 1krx h ARG 16 N 0.00 -0.40 -0.72 2.37 2.43 0.66 -1.30 114.38 117.43 1krx h ARG 16 Ca -0.00 0.03 0.09 0.00 -0.81 0.00 0.00 59.98 59.29 1krx h ARG 16 Cb 0.44 0.09 -0.07 0.00 -0.42 0.00 0.00 29.97 30.01 1krx h ARG 16 CO 0.00 -0.07 0.36 2.35 -1.51 0.00 0.00 179.97 181.10 1krx h TRP 17 N -0.86 0.64 -0.15 2.20 7.01 -0.79 1.37 115.95 125.37 1krx h TRP 17 Ca -0.04 0.03 -0.04 0.00 2.11 0.00 0.00 58.89 60.94 1krx h TRP 17 Cb 0.52 -0.18 -0.00 0.00 -2.10 0.00 0.00 29.16 27.40 1krx h TRP 17 CO 0.04 0.23 -0.08 0.28 -2.79 0.00 0.00 178.44 176.12 1krx h VAL 18 N 0.60 1.32 0.00 2.65 2.07 -1.59 -3.11 116.25 118.20 1krx h VAL 18 Ca 0.35 -1.13 -0.09 0.00 0.82 0.00 0.00 66.70 66.66 1krx h VAL 18 Cb 0.38 1.75 -0.01 0.00 -1.52 0.00 0.00 31.29 31.88 1krx h VAL 18 CO -0.27 0.33 -0.53 -0.07 0.02 0.00 0.00 177.57 177.05 1krx h LEU 19 N -0.02 0.00 0.61 2.57 -0.00 -0.94 -3.17 115.31 114.35 1krx h LEU 19 Ca 0.03 0.00 -0.03 0.00 -0.00 0.00 0.00 57.88 57.88 1krx h LEU 19 Cb 0.55 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.22 1krx h LEU 19 CO 0.02 0.38 -0.29 1.05 -0.00 0.00 0.00 178.44 179.61 1krx h GLU 20 N 0.00 -0.79 0.77 1.13 4.11 0.18 -2.43 114.58 117.55 1krx h GLU 20 Ca -0.02 0.05 -0.04 0.00 0.07 0.00 0.00 59.36 59.42 1krx h GLU 20 Cb 1.31 0.18 0.01 0.00 0.50 0.00 0.00 28.75 30.75 1krx h GLU 20 CO 0.05 -0.52 -0.37 0.00 0.07 0.00 0.00 179.01 178.24 1krx h ARG 21 N -1.18 -0.99 -0.28 1.06 2.47 -1.71 -0.28 114.38 113.47 1krx h ARG 21 Ca -0.08 0.07 0.07 0.00 -1.26 0.00 0.00 59.98 58.77 1krx h ARG 21 Cb 0.62 0.23 -0.08 0.00 -1.65 0.00 0.00 29.97 29.09 1krx h ARG 21 CO 0.14 -0.65 -0.30 0.00 0.56 0.00 0.00 179.97 179.72 1krx h ALA 22 N -1.16 -0.22 0.00 0.04 0.00 -1.71 0.30 119.26 116.50 1krx h ALA 22 Ca -0.11 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1krx h ALA 22 Cb 0.80 0.62 -0.00 0.00 0.00 0.00 0.00 17.79 19.21 1krx h ALA 22 CO 0.17 -0.73 -0.07 1.25 0.00 0.00 0.00 179.25 179.87 1krx h LEU 23 N -0.29 0.00 -0.71 0.00 5.85 -1.50 -1.36 115.31 117.30 1krx h LEU 23 Ca 0.14 0.00 -0.12 0.00 0.84 0.00 0.00 57.88 58.74 1krx h LEU 23 Cb 0.52 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.54 1krx h LEU 23 CO -0.44 0.07 -0.28 0.00 -0.34 0.00 0.00 178.44 177.45 1krx h ALA 24 N 1.93 0.89 0.00 1.25 0.00 0.14 -2.18 119.26 121.28 1krx h ALA 24 Ca -0.00 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.52 1krx h ALA 24 Cb 0.32 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.97 1krx h ALA 24 CO 0.01 0.63 -0.01 0.78 0.00 0.00 0.00 179.25 180.66 1krx h GLY 25 N 0.99 0.00 2.00 0.00 0.00 0.01 0.15 103.07 106.21 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 0.06 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.60 1krx h ALA 26 N 1.99 1.00 0.00 3.60 0.00 -1.39 -3.47 119.26 120.99 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.81 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 0.99 1.49 3.52 0.00 0.00 0.51 -5.11 105.19 106.58 1krx n GLY 27 Ca 0.05 -0.10 -0.24 0.00 0.00 0.00 0.00 46.02 45.73 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 2.49 -0.42 0.99 1.02 -1.17 -4.63 118.68 116.96 1krx s LEU 28 Ca 0.00 -1.36 -0.11 0.00 0.02 0.00 0.00 54.13 52.68 1krx s LEU 28 Cb 0.00 -0.62 0.06 0.00 0.02 0.00 0.00 46.19 45.65 1krx s LEU 28 CO 0.00 -0.51 0.28 -0.89 0.02 0.00 0.00 176.35 175.25 1krx s THR 29 N -3.03 4.61 -0.33 5.49 2.01 0.94 -4.14 115.64 121.20 1krx s THR 29 Ca 0.35 -1.15 -0.12 0.00 0.31 0.00 0.00 61.69 61.08 1krx s THR 29 Cb 0.09 -3.73 -0.01 0.00 0.01 0.00 0.00 72.50 68.86 1krx s THR 29 CO 0.16 -0.45 0.21 0.00 -0.69 0.00 0.00 174.62 173.85 1krx s THR 31 N 1.67 2.56 0.21 0.00 -1.32 -0.67 -4.49 115.64 113.60 1krx s THR 31 Ca 0.05 -2.12 0.05 0.00 -1.21 0.00 0.00 61.69 58.47 1krx s THR 31 Cb -0.17 -2.28 -0.05 0.00 -1.51 0.00 0.00 72.50 68.48 1krx s THR 31 CO 0.09 -0.23 -0.06 0.42 -2.21 0.00 0.00 174.62 172.62 1krx s THR 32 N -2.01 1.27 0.29 5.08 -4.23 -1.25 0.57 115.64 115.36 1krx s THR 32 Ca 0.25 -2.08 0.03 0.00 -1.18 0.00 0.00 61.69 58.71 1krx s THR 32 Cb -0.07 -2.15 -0.04 0.00 1.34 0.00 0.00 72.50 71.58 1krx s THR 32 CO 0.13 -0.50 0.15 -0.36 -0.54 0.00 0.00 174.62 173.50 1krx s PHE 33 N -3.27 1.56 0.07 3.99 0.40 0.19 -4.90 117.98 116.03 1krx s PHE 33 Ca 0.24 -1.35 -0.36 0.00 -0.60 0.00 0.00 56.93 54.86 1krx s PHE 33 Cb 0.03 -0.84 -0.19 0.00 0.51 0.00 0.00 43.02 42.54 1krx s PHE 33 CO 0.06 -0.51 1.57 1.05 0.70 0.00 0.00 175.22 178.10 1krx h GLU 34 N 2.26 -1.11 0.00 0.44 -0.00 -1.94 -2.81 114.58 111.43 1krx h GLU 34 Ca -0.34 0.08 0.00 0.00 -0.00 0.00 0.00 59.36 59.09 1krx h GLU 34 Cb 1.25 0.25 0.00 0.00 -0.00 0.00 0.00 28.75 30.25 1krx h GLU 34 CO 0.53 -0.74 0.00 0.09 -0.00 0.00 0.00 179.01 178.89 1krx n ASN 35 N -5.61 0.00 0.00 3.06 3.02 -1.26 -3.84 115.26 110.64 1krx n ASN 35 Ca -0.14 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.41 1krx n ASN 35 Cb 0.49 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.66 1krx n ASN 35 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1krx n GLY 36 N -0.12 -0.99 0.51 7.41 0.00 -1.26 -2.19 105.19 108.54 1krx n GLY 36 Ca 0.00 0.42 0.33 0.00 0.00 0.00 0.00 46.02 46.77 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 0.09 0.63 1.61 -0.26 -1.98 0.20 115.58 115.86 1krx h ASN 37 Ca 0.00 0.02 -0.03 0.00 -0.56 0.00 0.00 56.30 55.73 1krx h ASN 37 Cb 0.00 0.01 0.01 0.00 -1.06 0.00 0.00 38.32 37.27 1krx h ASN 37 CO 0.00 0.01 -0.30 -0.33 -1.06 0.00 0.00 177.43 175.75 1krx h GLU 38 N 0.07 -0.81 -0.82 0.81 4.39 -1.97 -1.85 114.58 114.41 1krx h GLU 38 Ca 0.58 0.06 0.12 0.00 0.34 0.00 0.00 59.36 60.45 1krx h GLU 38 Cb 2.14 0.18 -0.08 0.00 -0.10 0.00 0.00 28.75 30.89 1krx h GLU 38 CO -0.07 -0.52 0.44 0.28 -1.16 0.00 0.00 179.01 177.98 1krx h VAL 39 N -0.88 0.82 -0.75 3.13 2.07 -1.03 -0.73 116.25 118.88 1krx h VAL 39 Ca -0.09 -0.24 0.11 0.00 0.82 0.00 0.00 66.70 67.30 1krx h VAL 39 Cb 0.66 0.07 -0.08 0.00 -1.52 0.00 0.00 31.29 30.42 1krx h VAL 39 CO 0.14 0.13 0.37 -0.07 0.02 0.00 0.00 177.57 178.16 1krx h LEU 40 N 0.70 0.46 0.06 2.57 3.38 -1.06 1.45 115.31 122.87 1krx h LEU 40 Ca 0.42 0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.46 1krx h LEU 40 Cb 0.49 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.23 1krx h LEU 40 CO -0.30 0.25 -0.03 0.00 0.09 0.00 0.00 178.44 178.45 1krx h ALA 41 N 1.46 -0.08 0.00 1.53 0.00 -0.31 -2.38 119.26 119.49 1krx h ALA 41 Ca 0.38 -0.10 -0.08 0.00 0.00 0.00 0.00 54.91 55.11 1krx h ALA 41 Cb 0.44 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1krx h ALA 41 CO -0.30 -0.45 -0.37 0.00 0.00 0.00 0.00 179.25 178.14 1krx h ALA 42 N 0.67 1.35 0.00 0.00 0.00 -0.74 -2.38 119.26 118.16 1krx h ALA 42 Ca -0.01 -0.33 -0.03 0.00 0.00 0.00 0.00 54.91 54.54 1krx h ALA 42 Cb 0.23 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1krx h ALA 42 CO 0.01 0.46 -0.15 -0.07 0.00 0.00 0.00 179.25 179.50 1krx h LEU 43 N 0.00 0.00 -2.58 0.00 3.38 0.23 -2.19 115.31 114.14 1krx h LEU 43 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1krx h LEU 43 Cb 0.67 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.42 1krx h LEU 43 CO 0.05 0.15 0.00 0.00 0.09 0.00 0.00 178.44 178.73 1krx h ALA 44 N 1.85 1.00 -0.00 1.53 0.00 -0.91 -2.12 119.26 120.61 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 0.41 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1krx h ALA 44 CO 0.02 0.00 -0.01 0.45 0.00 0.00 0.00 179.25 179.71 1krx n SER 45 N -2.97 0.88 -3.47 0.00 2.88 -0.86 -5.06 113.62 105.02 1krx n SER 45 Ca -0.02 -0.94 -0.11 0.00 -1.33 0.00 0.00 58.87 56.46 1krx n SER 45 Cb 0.10 0.18 -0.02 0.00 -0.75 0.00 0.00 64.21 63.71 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 -0.25 1.05 -0.15 -1.46 2.20 -0.80 -5.15 119.74 115.19 1krx s LYS 46 Ca 0.01 -0.32 -0.04 0.00 -0.36 0.00 0.00 55.97 55.26 1krx s LYS 46 Cb 0.01 0.49 0.05 0.00 -1.51 0.00 0.00 37.83 36.87 1krx s LYS 46 CO 0.01 -0.45 0.07 0.99 -0.36 0.00 0.00 175.35 175.62 1krx s THR 47 N -3.17 0.01 0.85 3.43 2.01 -1.26 -3.96 115.64 113.54 1krx s THR 47 Ca 0.01 -0.09 -0.11 0.00 0.31 0.00 0.00 61.69 61.81 1krx s THR 47 Cb -0.01 -0.55 0.10 0.00 0.01 0.00 0.00 72.50 72.05 1krx s THR 47 CO -0.09 -0.16 1.09 -2.16 -0.69 0.00 0.00 174.62 172.61 1krx s PRO 48 N 2.10 1.63 0.39 4.92 0.04 -1.26 -4.95 135.00 137.87 1krx s PRO 48 Ca 0.02 0.81 0.21 0.00 0.04 0.00 0.00 61.00 62.08 1krx s PRO 48 Cb -0.15 -1.85 0.61 0.00 0.04 0.00 0.00 34.50 33.15 1krx s PRO 48 CO -0.08 -1.98 1.69 -0.44 0.04 0.00 0.00 177.00 176.24 1krx h ASP 49 N -1.36 0.00 -5.23 6.66 5.19 -0.45 -3.45 116.42 117.79 1krx h ASP 49 Ca -0.48 0.00 -0.11 0.00 -0.62 0.00 0.00 57.03 55.82 1krx h ASP 49 Cb 1.27 0.00 -0.14 0.00 0.18 0.00 0.00 39.33 40.64 1krx h ASP 49 CO 0.56 0.30 -0.44 0.54 -3.12 0.00 0.00 179.24 177.08 1krx s VAL 50 N -3.41 0.13 0.06 -1.35 0.11 -1.12 -4.43 120.40 110.39 1krx s VAL 50 Ca 0.02 -1.41 -0.17 0.00 -2.93 0.00 0.00 61.98 57.49 1krx s VAL 50 Cb 0.09 -1.57 0.03 0.00 -1.53 0.00 0.00 36.38 33.40 1krx s VAL 50 CO 0.67 -0.60 0.40 -0.22 -3.33 0.00 0.00 175.10 172.02 1krx s LEU 51 N -2.92 0.47 -0.05 2.54 2.96 0.51 -2.03 118.68 120.16 1krx s LEU 51 Ca 0.10 -0.09 -0.01 0.00 -0.22 0.00 0.00 54.13 53.90 1krx s LEU 51 Cb 0.05 1.71 0.03 0.00 0.50 0.00 0.00 46.19 48.48 1krx s LEU 51 CO -0.07 -0.70 0.03 -0.76 -1.32 0.00 0.00 176.35 173.54 1krx s LEU 52 N -2.18 0.43 -0.10 -0.68 1.43 -0.25 0.14 118.68 117.47 1krx s LEU 52 Ca -0.03 0.00 -0.03 0.00 -1.03 0.00 0.00 54.13 53.04 1krx s LEU 52 Cb -0.00 -0.27 -0.03 0.00 0.03 0.00 0.00 46.19 45.92 1krx s LEU 52 CO -0.05 -0.21 0.03 -0.55 0.23 0.00 0.00 176.35 175.80 1krx s SER 53 N 1.97 5.42 0.52 2.29 0.15 0.16 0.15 113.70 124.35 1krx s SER 53 Ca 0.03 0.18 0.33 0.00 0.70 0.00 0.00 55.95 57.19 1krx s SER 53 Cb -0.12 -1.61 1.36 0.00 -1.71 0.00 0.00 66.02 63.94 1krx s SER 53 CO -0.04 0.36 1.97 -0.78 1.20 0.00 0.00 173.24 175.95 1krx h ASP 54 N 5.29 0.00 -6.28 5.45 3.58 0.34 -1.97 116.42 122.82 1krx h ASP 54 Ca -0.50 0.00 -0.32 0.00 0.42 0.00 0.00 57.03 56.63 1krx h ASP 54 Cb 1.20 0.00 0.01 0.00 1.72 0.00 0.00 39.33 42.25 1krx h ASP 54 CO 0.56 0.00 -0.86 0.00 -2.88 0.00 0.00 179.24 176.06 1krx n ILE 55 N -2.98 -5.64 0.00 2.25 3.06 -1.25 -4.53 119.36 110.27 1krx n ILE 55 Ca 0.01 0.08 0.00 0.00 -2.50 0.00 0.00 62.75 60.33 1krx n ILE 55 Cb 0.29 -4.33 0.00 0.00 0.54 0.00 0.00 39.64 36.13 1krx n ILE 55 CO 0.00 0.00 0.00 -1.14 -2.50 0.00 0.00 176.55 172.91 1krx n ARG 56 N -1.54 0.00 0.19 9.51 0.63 -1.16 -4.20 116.66 120.08 1krx n ARG 56 Ca -0.15 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.78 1krx n ARG 56 Cb 0.63 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.54 1krx n ARG 56 CO 0.00 0.00 0.00 -0.12 -2.51 0.00 0.00 177.63 175.00 1krx n MET 57 N 0.00 0.00 0.00 -0.14 1.56 0.54 -4.92 117.12 114.16 1krx n MET 57 Ca 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.43 1krx n MET 57 Cb 0.00 0.00 0.00 0.00 2.15 0.00 0.00 33.22 35.37 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 -3.30 -0.83 0.40 2.12 -0.04 -1.02 -4.89 135.00 127.44 1krx n PRO 58 Ca 0.00 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.27 1krx n PRO 58 Cb 0.00 0.00 -0.09 0.00 -0.04 0.00 0.00 33.50 33.37 1krx n PRO 58 CO 0.00 0.00 0.00 0.78 -0.04 0.00 0.00 175.50 176.24 1krx h GLY 59 N -0.45 -1.15 -4.49 0.55 0.00 -1.98 -2.95 103.07 92.60 1krx h GLY 59 Ca 0.00 0.46 -0.19 0.00 0.00 0.00 0.00 47.33 47.60 1krx h GLY 59 CO 0.00 -0.40 0.44 -0.13 0.00 0.00 0.00 176.54 176.44 1krx n MET 60 N -5.56 1.58 0.00 4.80 0.00 -1.26 -4.81 117.12 111.87 1krx n MET 60 Ca -0.14 -0.86 0.00 0.00 -0.00 0.00 0.00 57.70 56.70 1krx n MET 60 Cb 0.44 -1.97 0.00 0.00 0.00 0.00 0.00 33.22 31.69 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 2.90 0.00 0.00 6.12 8.00 -1.12 -1.63 116.55 130.83 1krx n ASP 61 Ca 0.34 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.84 1krx n ASP 61 Cb 0.55 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.65 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 0.00 0.01 0.36 0.44 0.00 -1.26 0.20 105.19 104.95 1krx n GLY 62 Ca 0.00 -0.01 0.19 0.00 0.00 0.00 0.00 46.02 46.20 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 -1.50 0.99 4.07 -1.61 0.48 115.31 117.73 1krx h LEU 63 Ca 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 57.88 57.95 1krx h LEU 63 Cb 0.00 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.72 1krx h LEU 63 CO 0.00 0.00 0.17 0.00 -1.08 0.00 0.00 178.44 177.53 1krx h ALA 64 N 1.50 1.62 -0.25 1.53 0.00 -1.85 -1.37 119.26 120.43 1krx h ALA 64 Ca 0.12 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 1krx h ALA 64 Cb 0.86 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1krx h ALA 64 CO -0.00 0.31 0.14 -0.07 0.00 0.00 0.00 179.25 179.63 1krx h LEU 65 N 0.51 0.29 -0.41 0.00 3.38 -0.35 -1.52 115.31 117.21 1krx h LEU 65 Ca 0.13 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 58.00 1krx h LEU 65 Cb 0.07 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 1krx h LEU 65 CO -0.02 0.23 -0.08 -0.07 0.09 0.00 0.00 178.44 178.59 1krx h LEU 66 N 0.34 0.78 -0.90 1.67 4.07 -1.33 -2.72 115.31 117.22 1krx h LEU 66 Ca 0.09 -0.35 0.12 0.00 0.08 0.00 0.00 57.88 57.82 1krx h LEU 66 Cb -0.00 -0.21 -0.08 0.00 1.08 0.00 0.00 40.66 41.44 1krx h LEU 66 CO -0.02 0.95 0.53 0.11 -1.08 0.00 0.00 178.44 178.94 1krx h LYS 67 N 0.60 0.81 -0.55 1.13 1.57 -1.15 -0.60 116.57 118.38 1krx h LYS 67 Ca 0.11 -0.05 -0.03 0.00 -1.87 0.00 0.00 60.65 58.81 1krx h LYS 67 Cb 0.60 -0.18 -0.02 0.00 0.08 0.00 0.00 32.23 32.71 1krx h LYS 67 CO 0.04 0.53 0.22 1.96 -0.57 0.00 0.00 179.45 181.63 1krx h GLN 68 N 0.83 0.82 -0.37 3.15 1.08 -1.22 -1.38 115.11 118.02 1krx h GLN 68 Ca 0.45 -0.15 -0.09 0.00 -1.45 0.00 0.00 58.65 57.41 1krx h GLN 68 Cb 0.49 -0.13 -0.02 0.00 -0.05 0.00 0.00 27.48 27.77 1krx h GLN 68 CO -0.28 0.72 -0.14 0.82 -0.95 0.00 0.00 178.83 179.00 1krx h ILE 69 N 0.75 1.25 0.00 2.54 2.04 -0.97 -2.14 117.51 120.99 1krx h ILE 69 Ca 0.18 -1.16 -0.12 0.00 1.00 0.00 0.00 64.86 64.76 1krx h ILE 69 Cb 0.21 1.12 -0.02 0.00 -0.74 0.00 0.00 36.82 37.39 1krx h ILE 69 CO -0.01 0.39 -0.58 0.07 0.00 0.00 0.00 178.15 178.02 1krx h LYS 70 N 0.61 0.00 -0.09 2.37 2.10 -0.96 1.22 116.57 121.83 1krx h LYS 70 Ca 0.10 0.00 -0.17 0.00 -2.00 0.00 0.00 60.65 58.58 1krx h LYS 70 Cb 0.59 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.91 1krx h LYS 70 CO 0.04 0.58 -0.69 0.37 -2.00 0.00 0.00 179.45 177.75 1krx h GLN 71 N 0.00 0.39 0.00 0.07 4.15 -0.92 -3.00 115.11 115.81 1krx h GLN 71 Ca -0.01 -0.30 -0.02 0.00 0.77 0.00 0.00 58.65 59.09 1krx h GLN 71 Cb 1.13 0.06 -0.00 0.00 0.21 0.00 0.00 27.48 28.87 1krx h GLN 71 CO 0.08 0.93 -0.75 0.54 -1.93 0.00 0.00 178.83 177.70 1krx n ARG 72 N -3.86 0.48 -3.68 1.69 1.74 -0.83 -4.76 116.66 107.44 1krx n ARG 72 Ca -0.04 0.43 -0.36 0.00 -0.77 0.00 0.00 57.85 57.11 1krx n ARG 72 Cb 0.68 -1.61 -0.08 0.00 -1.02 0.00 0.00 32.46 30.43 1krx n ARG 72 CO 0.00 0.00 0.00 -1.01 -1.52 0.00 0.00 177.63 175.10 1krx s HIS 73 N -2.46 3.64 -0.98 -1.55 3.76 0.42 -4.93 115.29 113.19 1krx s HIS 73 Ca -0.21 -2.89 0.00 0.00 -0.15 0.00 0.00 55.06 51.82 1krx s HIS 73 Cb 0.03 -3.20 0.00 0.00 1.11 0.00 0.00 32.58 30.52 1krx s HIS 73 CO 0.31 -0.78 0.28 -0.35 -0.85 0.00 0.00 174.74 173.36 1krx n PRO 74 N 2.86 0.56 0.00 8.40 -0.04 -1.13 -2.45 135.00 143.20 1krx n PRO 74 Ca 0.15 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.61 1krx n PRO 74 Cb 0.37 -1.28 0.00 0.00 -0.04 0.00 0.00 33.50 32.56 1krx n PRO 74 CO 0.00 0.00 0.00 -1.33 -0.04 0.00 0.00 175.50 174.13 1krx n MET 75 N 0.23 0.00 -2.44 0.54 2.81 -0.40 -4.20 117.12 113.67 1krx n MET 75 Ca 0.00 -0.04 -0.43 0.00 -1.81 0.00 0.00 57.70 55.42 1krx n MET 75 Cb 0.14 -0.40 -0.02 0.00 -0.71 0.00 0.00 33.22 32.23 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 0.00 3.87 0.01 4.03 2.96 -1.03 -4.79 118.68 123.73 1krx s LEU 76 Ca 0.00 1.17 -0.30 0.00 -0.22 0.00 0.00 54.13 54.78 1krx s LEU 76 Cb 0.00 -3.54 -0.08 0.00 0.50 0.00 0.00 46.19 43.07 1krx s LEU 76 CO 0.00 -1.08 1.81 -2.84 -1.32 0.00 0.00 176.35 172.92 1krx s PRO 77 N 4.16 4.16 0.10 0.98 0.02 -1.25 -4.38 135.00 138.79 1krx s PRO 77 Ca 0.55 2.42 0.08 0.00 0.02 0.00 0.00 61.00 64.08 1krx s PRO 77 Cb -0.16 -4.02 -0.04 0.00 0.02 0.00 0.00 34.50 30.30 1krx s PRO 77 CO 0.23 -0.89 -0.16 0.08 -0.33 0.00 0.00 177.00 175.93 1krx s VAL 78 N 4.07 2.96 -0.15 3.83 1.01 -1.26 -0.36 120.40 130.50 1krx s VAL 78 Ca 0.81 -1.40 -0.02 0.00 0.00 0.00 0.00 61.98 61.37 1krx s VAL 78 Cb -0.39 -2.35 0.04 0.00 0.00 0.00 0.00 36.38 33.69 1krx s VAL 78 CO 0.36 0.14 -0.01 -0.63 0.00 0.00 0.00 175.10 174.96 1krx s ILE 79 N -1.13 0.71 -0.03 2.22 1.01 0.37 -0.44 121.20 123.91 1krx s ILE 79 Ca 0.18 -0.41 -0.15 0.00 0.00 0.00 0.00 60.65 60.27 1krx s ILE 79 Cb -0.11 -1.00 -0.05 0.00 0.01 0.00 0.00 42.46 41.31 1krx s ILE 79 CO 0.10 0.04 0.39 -0.63 0.00 0.00 0.00 174.94 174.84 1krx s ILE 80 N 1.80 5.09 -1.08 2.92 -1.09 -1.14 0.35 121.20 128.06 1krx s ILE 80 Ca 0.01 0.79 0.27 0.00 -2.23 0.00 0.00 60.65 59.49 1krx s ILE 80 Cb -0.15 -3.70 0.16 0.00 -1.58 0.00 0.00 42.46 37.19 1krx s ILE 80 CO -0.07 0.54 1.69 1.15 -1.23 0.00 0.00 174.94 177.02 1krx n MET 81 N 2.14 0.09 -4.04 2.79 0.00 -0.74 0.14 117.12 117.50 1krx n MET 81 Ca -0.13 -0.03 -0.10 0.00 0.00 0.00 0.00 57.70 57.43 1krx n MET 81 Cb 0.52 -1.50 -0.07 0.00 0.00 0.00 0.00 33.22 32.17 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 -2.93 0.02 0.00 3.17 2.01 -0.77 -1.02 115.64 116.11 1krx s THR 82 Ca 0.14 -1.56 0.00 0.00 0.31 0.00 0.00 61.69 60.59 1krx s THR 82 Cb 0.18 -2.18 0.00 0.00 0.01 0.00 0.00 72.50 70.52 1krx s THR 82 CO 0.60 -0.09 0.00 0.00 -0.69 0.00 0.00 174.62 174.44 1krx n ALA 83 N -0.30 0.00 0.00 7.40 0.00 -1.26 -4.76 120.51 121.58 1krx n ALA 83 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 1krx n ALA 83 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.08 1krx n ALA 83 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 1krx n HIS 84 N 0.00 0.00 -4.39 0.00 1.44 -1.26 -4.48 115.22 106.54 1krx n HIS 84 Ca 0.00 0.00 -0.19 0.00 -2.01 0.00 0.00 57.72 55.52 1krx n HIS 84 Cb 0.00 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.06 1krx n HIS 84 CO 0.00 0.00 0.00 0.43 -2.81 0.00 0.00 176.34 173.96 1krx n SER 85 N 0.43 1.38 -2.37 4.39 7.64 -1.26 -4.83 113.62 119.00 1krx n SER 85 Ca 0.00 -2.58 -0.20 0.00 1.01 0.00 0.00 58.87 57.10 1krx n SER 85 Cb 0.00 0.69 0.00 0.00 -1.01 0.00 0.00 64.21 63.89 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 -1.61 -5.63 0.24 6.43 -0.08 -1.26 -4.83 116.55 109.80 1krx n ASP 86 Ca -0.06 -0.09 0.14 0.00 -1.51 0.00 0.00 54.79 53.28 1krx n ASP 86 Cb 0.45 -4.61 0.62 0.00 2.34 0.00 0.00 41.12 39.92 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 -0.37 0.00 -1.13 -2.67 3.38 -1.88 -1.99 115.31 110.65 1krx h LEU 87 Ca -0.47 0.00 0.27 0.00 0.09 0.00 0.00 57.88 57.77 1krx h LEU 87 Cb 1.34 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 41.97 1krx h LEU 87 CO 0.54 0.00 0.63 0.44 0.09 0.00 0.00 178.44 180.13 1krx h ASP 88 N 0.00 0.57 1.40 -0.43 5.19 -1.97 0.83 116.42 122.01 1krx h ASP 88 Ca 0.08 0.13 -0.01 0.00 -0.62 0.00 0.00 57.03 56.61 1krx h ASP 88 Cb 1.19 0.04 -0.00 0.00 0.18 0.00 0.00 39.33 40.75 1krx h ASP 88 CO -0.00 0.06 -0.03 0.00 -3.12 0.00 0.00 179.24 176.15 1krx h ALA 89 N 1.71 0.99 0.00 3.45 0.00 -1.70 -2.82 119.26 120.89 1krx h ALA 89 Ca 0.65 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 55.45 1krx h ALA 89 Cb 1.42 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.20 1krx h ALA 89 CO -0.43 0.03 -0.42 0.00 0.00 0.00 0.00 179.25 178.43 1krx h ALA 90 N 1.97 1.06 -0.37 0.00 0.00 0.51 -3.04 119.26 119.41 1krx h ALA 90 Ca -0.00 -0.38 -0.13 0.00 0.00 0.00 0.00 54.91 54.40 1krx h ALA 90 Cb 0.74 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1krx h ALA 90 CO 0.00 0.52 -0.26 0.28 0.00 0.00 0.00 179.25 179.79 1krx h VAL 91 N 0.00 1.28 0.00 0.00 2.07 -1.23 -2.69 116.25 115.68 1krx h VAL 91 Ca -0.00 -1.42 -0.01 0.00 0.82 0.00 0.00 66.70 66.08 1krx h VAL 91 Cb 0.87 1.39 -0.00 0.00 -1.52 0.00 0.00 31.29 32.03 1krx h VAL 91 CO 0.05 0.47 -0.06 0.28 0.02 0.00 0.00 177.57 178.33 1krx h SER 92 N 0.62 0.00 -0.30 0.57 0.02 -1.60 -2.26 113.55 110.60 1krx h SER 92 Ca 0.07 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 61.00 1krx h SER 92 Cb 0.83 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.36 1krx h SER 92 CO 0.07 0.06 0.10 0.00 -1.14 0.00 0.00 176.83 175.92 1krx h ALA 93 N 1.94 0.40 -0.00 3.77 0.00 -1.43 -1.99 119.26 121.94 1krx h ALA 93 Ca -0.00 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1krx h ALA 93 Cb 0.14 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 1krx h ALA 93 CO 0.01 0.03 0.00 1.88 0.00 0.00 0.00 179.25 181.17 1krx h TYR 94 N 0.33 0.00 -0.09 0.00 0.05 -1.38 0.22 116.97 116.10 1krx h TYR 94 Ca 0.10 0.00 -0.21 0.00 0.05 0.00 0.00 58.73 58.67 1krx h TYR 94 Cb 0.24 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.98 1krx h TYR 94 CO 0.00 0.00 -0.78 0.37 -1.05 0.00 0.00 178.16 176.70 1krx h GLN 95 N 0.00 0.55 -0.00 4.88 4.15 -1.31 -3.01 115.11 120.37 1krx h GLN 95 Ca 0.00 -0.47 0.00 0.00 0.77 0.00 0.00 58.65 58.95 1krx h GLN 95 Cb 0.01 0.10 0.00 0.00 0.21 0.00 0.00 27.48 27.80 1krx h GLN 95 CO -0.00 1.10 -0.05 0.00 -1.93 0.00 0.00 178.83 177.95 1krx n GLN 96 N -3.86 0.77 0.00 1.69 10.64 -0.23 -4.87 117.38 121.52 1krx n GLN 96 Ca -0.06 -0.18 0.00 0.00 -1.83 0.00 0.00 57.00 54.93 1krx n GLN 96 Cb 0.74 -1.50 0.00 0.00 -0.86 0.00 0.00 30.24 28.62 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 1.21 1.22 3.76 2.61 0.00 -0.84 -1.27 105.19 111.87 1krx n GLY 97 Ca 0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.00 2.98 -0.05 4.61 0.00 0.61 -3.88 121.76 124.03 1krx s ALA 98 Ca 0.00 1.36 -0.22 0.00 0.00 0.00 0.00 51.96 53.10 1krx s ALA 98 Cb 0.00 -3.56 -0.17 0.00 0.00 0.00 0.00 23.12 19.39 1krx s ALA 98 CO 0.00 -1.27 0.91 0.35 0.00 0.00 0.00 175.76 175.75 1krx h PHE 99 N 1.80 -0.17 0.00 0.00 3.57 -1.05 -3.42 116.94 117.68 1krx h PHE 99 Ca -0.51 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 60.99 1krx h PHE 99 Cb 1.28 0.06 0.00 0.00 2.79 0.00 0.00 35.95 40.08 1krx h PHE 99 CO 0.48 0.30 0.00 -0.40 -2.23 0.00 0.00 178.31 176.46 1krx n ASP 100 N -4.90 0.00 -3.98 0.41 5.68 -1.16 -5.04 116.55 107.56 1krx n ASP 100 Ca -0.08 0.00 -0.30 0.00 -0.50 0.00 0.00 54.79 53.92 1krx n ASP 100 Cb 0.27 0.00 -0.16 0.00 -1.14 0.00 0.00 41.12 40.09 1krx n ASP 100 CO 0.00 0.00 0.00 -0.31 -1.33 0.00 0.00 177.20 175.56 1krx s TYR 101 N -3.00 2.12 -0.15 2.11 1.51 -1.26 -2.87 117.35 115.80 1krx s TYR 101 Ca 0.00 -1.28 -0.07 0.00 -1.01 0.00 0.00 57.07 54.71 1krx s TYR 101 Cb 0.00 -1.53 -0.04 0.00 -0.11 0.00 0.00 41.96 40.28 1krx s TYR 101 CO 0.00 -0.67 0.08 -1.17 -1.11 0.00 0.00 175.55 172.67 1krx s LEU 102 N 1.50 3.95 1.34 -1.29 2.96 0.38 -4.95 118.68 122.57 1krx s LEU 102 Ca 0.02 0.20 -0.20 0.00 -0.22 0.00 0.00 54.13 53.93 1krx s LEU 102 Cb -0.14 -1.98 0.32 0.00 0.50 0.00 0.00 46.19 44.89 1krx s LEU 102 CO -0.09 0.27 0.76 -0.81 -1.32 0.00 0.00 176.35 175.16 1krx n PRO 103 N 2.91 -3.91 -0.37 0.98 -0.04 -1.25 -1.85 135.00 131.46 1krx n PRO 103 Ca -0.18 -1.15 0.04 0.00 -0.04 0.00 0.00 63.50 62.16 1krx n PRO 103 Cb 0.53 -1.87 0.11 0.00 -0.04 0.00 0.00 33.50 32.22 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 -3.27 -0.00 -6.49 0.54 1.63 -1.46 -3.39 116.57 104.12 1krx h LYS 104 Ca -0.42 0.00 -0.51 0.00 -0.85 0.00 0.00 60.65 58.87 1krx h LYS 104 Cb 1.23 0.00 0.23 0.00 -0.60 0.00 0.00 32.23 33.09 1krx h LYS 104 CO 0.28 -0.00 -1.26 -0.35 -3.45 0.00 0.00 179.45 174.66 1krx n PRO 105 N -5.58 -0.55 0.00 1.90 -0.04 -1.26 -4.87 135.00 124.60 1krx n PRO 105 Ca 0.14 -0.14 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1krx n PRO 105 Cb 0.47 -1.52 0.00 0.00 -0.04 0.00 0.00 33.50 32.40 1krx n PRO 105 CO 0.00 0.00 0.00 1.97 -0.04 0.00 0.00 175.50 177.43 1krx n PHE 106 N -3.58 0.00 -0.95 0.54 1.16 -1.26 -4.91 117.46 108.46 1krx n PHE 106 Ca 0.02 0.00 0.06 0.00 -1.87 0.00 0.00 57.45 55.66 1krx n PHE 106 Cb 0.59 0.00 -0.01 0.00 -1.61 0.00 0.00 39.48 38.45 1krx n PHE 106 CO 0.00 0.00 0.00 -0.40 -1.87 0.00 0.00 176.76 174.49 1krx n ASP 107 N 0.00 -3.09 -0.01 5.98 5.68 -1.26 0.12 116.55 123.96 1krx n ASP 107 Ca 0.00 0.44 -0.12 0.00 -0.50 0.00 0.00 54.79 54.61 1krx n ASP 107 Cb 0.00 -1.46 -0.07 0.00 -1.14 0.00 0.00 41.12 38.45 1krx n ASP 107 CO 0.00 0.00 0.00 0.40 -1.33 0.00 0.00 177.20 176.27 1krx h ILE 108 N -0.38 1.19 0.07 2.12 5.03 -1.95 1.17 117.51 124.77 1krx h ILE 108 Ca 0.01 -0.59 0.03 0.00 -0.12 0.00 0.00 64.86 64.18 1krx h ILE 108 Cb 0.38 1.46 -0.04 0.00 -3.03 0.00 0.00 36.82 35.58 1krx h ILE 108 CO 0.00 0.17 -0.31 0.44 -0.68 0.00 0.00 178.15 177.77 1krx h ASP 109 N -0.11 -0.91 0.85 1.72 5.19 -1.98 0.81 116.42 122.00 1krx h ASP 109 Ca 0.02 0.11 -0.21 0.00 -0.62 0.00 0.00 57.03 56.33 1krx h ASP 109 Cb 0.25 0.35 -0.03 0.00 0.18 0.00 0.00 39.33 40.08 1krx h ASP 109 CO 0.00 -0.39 -1.25 -0.08 -3.12 0.00 0.00 179.24 174.41 1krx h GLU 110 N -0.50 0.00 0.06 3.56 4.57 -0.85 -2.82 114.58 118.59 1krx h GLU 110 Ca 0.04 0.00 -0.14 0.00 -1.18 0.00 0.00 59.36 58.09 1krx h GLU 110 Cb 0.55 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.14 1krx h GLU 110 CO -0.22 0.58 -0.69 0.00 -1.18 0.00 0.00 179.01 177.51 1krx h ALA 111 N 1.18 0.06 -0.21 2.92 0.00 0.93 -2.98 119.26 121.15 1krx h ALA 111 Ca -0.13 -0.78 -0.05 0.00 0.00 0.00 0.00 54.91 53.94 1krx h ALA 111 Cb 1.74 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 19.76 1krx h ALA 111 CO 0.08 0.37 -0.09 0.28 0.00 0.00 0.00 179.25 179.89 1krx h VAL 112 N -0.71 1.19 -0.29 0.00 2.07 0.68 0.21 116.25 119.40 1krx h VAL 112 Ca -0.15 -0.80 0.03 0.00 0.82 0.00 0.00 66.70 66.60 1krx h VAL 112 Cb 1.36 1.13 -0.03 0.00 -1.52 0.00 0.00 31.29 32.23 1krx h VAL 112 CO 0.01 0.26 0.11 0.00 0.02 0.00 0.00 177.57 177.98 1krx h ALA 113 N 1.59 0.33 0.00 1.67 0.00 -1.47 0.92 119.26 122.30 1krx h ALA 113 Ca 0.07 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.95 1krx h ALA 113 Cb 0.37 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1krx h ALA 113 CO 0.02 -0.28 -0.23 1.25 0.00 0.00 0.00 179.25 180.01 1krx h LEU 114 N 0.25 0.00 0.00 0.00 5.85 -1.25 -3.25 115.31 116.91 1krx h LEU 114 Ca 0.12 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.84 1krx h LEU 114 Cb 0.08 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.11 1krx h LEU 114 CO -0.11 0.23 -0.01 1.62 -0.34 0.00 0.00 178.44 179.82 1krx h VAL 115 N 0.00 1.77 -0.33 1.05 3.04 -0.04 -3.18 116.25 118.56 1krx h VAL 115 Ca -0.00 -2.28 0.05 0.00 -1.01 0.00 0.00 66.70 63.46 1krx h VAL 115 Cb 1.12 3.32 -0.04 0.00 -2.01 0.00 0.00 31.29 33.68 1krx h VAL 115 CO 0.03 0.59 0.06 -0.33 -1.01 0.00 0.00 177.57 176.91 1krx h GLU 116 N -0.96 0.16 0.00 4.17 5.08 -0.96 0.22 114.58 122.29 1krx h GLU 116 Ca -0.00 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1krx h GLU 116 Cb 0.98 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 30.19 1krx h GLU 116 CO 0.00 0.11 -0.02 0.07 -1.00 0.00 0.00 179.01 178.17 1krx h ARG 117 N 0.17 0.00 -0.04 2.33 0.11 -1.71 0.95 114.38 116.19 1krx h ARG 117 Ca 0.16 0.00 -0.04 0.00 0.10 0.00 0.00 59.98 60.20 1krx h ARG 117 Cb 0.18 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.26 1krx h ARG 117 CO -0.21 0.02 -0.12 0.00 0.10 0.00 0.00 179.97 179.76 1krx h ALA 118 N 1.98 0.07 -0.02 0.08 0.00 -0.95 -1.05 119.26 119.37 1krx h ALA 118 Ca -0.00 -0.36 -0.14 0.00 0.00 0.00 0.00 54.91 54.41 1krx h ALA 118 Cb 0.09 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1krx h ALA 118 CO 0.00 -0.03 -0.63 0.82 0.00 0.00 0.00 179.25 179.42 1krx h ILE 119 N -0.40 1.43 -0.19 0.00 2.04 -0.84 -3.01 117.51 116.54 1krx h ILE 119 Ca -0.00 -2.11 -0.08 0.00 1.00 0.00 0.00 64.86 63.67 1krx h ILE 119 Cb 0.75 2.12 -0.00 0.00 -0.74 0.00 0.00 36.82 38.95 1krx h ILE 119 CO 0.03 0.61 -0.19 -1.28 0.00 0.00 0.00 178.15 177.32 1krx h SER 120 N 0.05 0.49 0.20 1.72 0.87 -0.86 -2.70 113.55 113.33 1krx h SER 120 Ca -0.01 -0.48 -0.01 0.00 -1.23 0.00 0.00 61.79 60.06 1krx h SER 120 Cb 1.12 -0.14 -0.00 0.00 -0.44 0.00 0.00 62.40 62.93 1krx h SER 120 CO 0.09 0.87 -0.07 0.45 -0.53 0.00 0.00 176.83 177.63 1krx h HIS 121 N 0.13 0.00 0.15 2.24 3.86 -1.17 -3.04 115.15 117.31 1krx h HIS 121 Ca 0.03 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.23 1krx h HIS 121 Cb 0.73 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.20 1krx h HIS 121 CO 0.08 0.07 -0.07 1.88 0.86 0.00 0.00 177.93 180.75 1krx h TYR 122 N 0.00 -0.19 -2.51 2.45 0.05 -1.39 -3.46 116.97 111.92 1krx h TYR 122 Ca -0.00 -0.00 -0.16 0.00 0.05 0.00 0.00 58.73 58.62 1krx h TYR 122 Cb 0.19 0.06 0.07 0.00 1.01 0.00 0.00 36.73 38.06 1krx h TYR 122 CO 0.00 0.17 0.12 0.00 -1.05 0.00 0.00 178.16 177.40 1krx n GLN 123 N -4.89 -0.93 0.00 4.88 10.64 -1.03 -5.13 117.38 120.92 1krx n GLN 123 Ca -0.06 -0.72 0.00 0.00 -1.83 0.00 0.00 57.00 54.39 1krx n GLN 123 Cb 0.22 -0.54 0.00 0.00 -0.86 0.00 0.00 30.24 29.06 1krx n GLN 123 CO 0.00 0.00 0.00 0.39 -1.83 0.00 0.00 177.06 175.62