#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 1.99 -0.47 0.03 -0.21 -1.26 -5.01 119.66 114.74 1krx s GLN 2 Ca 0.00 1.83 0.07 0.00 0.02 0.00 0.00 55.36 57.27 1krx s GLN 2 Cb 0.00 -1.81 0.23 0.00 1.00 0.00 0.00 33.01 32.43 1krx s GLN 2 CO 0.00 -1.97 0.74 -2.13 -2.12 0.00 0.00 175.29 169.82 1krx n ARG 3 N -2.81 0.69 -3.30 2.91 0.63 -1.26 -5.09 116.66 108.43 1krx n ARG 3 Ca 0.14 -2.22 -0.46 0.00 -0.92 0.00 0.00 57.85 54.39 1krx n ARG 3 Cb 0.50 -1.42 -0.05 0.00 0.45 0.00 0.00 32.46 31.94 1krx n ARG 3 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 1krx s GLY 4 N -1.11 2.11 -0.24 5.14 0.00 -1.26 -4.78 107.32 107.17 1krx s GLY 4 Ca 0.33 -2.57 0.02 0.00 0.00 0.00 0.00 44.72 42.50 1krx s GLY 4 CO -0.19 1.21 -0.12 -0.42 0.00 0.00 0.00 173.10 173.59 1krx s ILE 5 N 1.57 2.23 -0.27 0.90 -1.09 -1.26 0.66 121.20 123.94 1krx s ILE 5 Ca 0.04 -1.41 -0.08 0.00 -2.23 0.00 0.00 60.65 56.97 1krx s ILE 5 Cb -0.29 -2.21 -0.02 0.00 -1.58 0.00 0.00 42.46 38.37 1krx s ILE 5 CO 0.03 0.12 0.09 0.54 -1.23 0.00 0.00 174.94 174.49 1krx s VAL 6 N 1.17 4.29 -0.19 2.92 0.11 0.36 0.02 120.40 129.07 1krx s VAL 6 Ca -0.05 -0.33 -0.03 0.00 -2.93 0.00 0.00 61.98 58.64 1krx s VAL 6 Cb -0.18 -3.08 -0.01 0.00 -1.53 0.00 0.00 36.38 31.57 1krx s VAL 6 CO -0.07 0.23 -0.06 0.26 -3.33 0.00 0.00 175.10 172.13 1krx s TRP 7 N 1.59 2.94 -0.06 1.54 0.52 -0.91 -1.77 118.94 122.78 1krx s TRP 7 Ca 0.05 -0.77 0.04 0.00 0.02 0.00 0.00 56.10 55.45 1krx s TRP 7 Cb -0.16 -2.02 -0.02 0.00 -1.15 0.00 0.00 33.47 30.12 1krx s TRP 7 CO 0.04 -0.39 -0.20 0.08 0.02 0.00 0.00 176.95 176.50 1krx s VAL 8 N 1.05 2.52 -0.21 4.03 1.01 0.73 0.74 120.40 130.27 1krx s VAL 8 Ca 0.01 -0.90 0.01 0.00 0.00 0.00 0.00 61.98 61.10 1krx s VAL 8 Cb -0.15 -1.96 0.04 0.00 0.00 0.00 0.00 36.38 34.31 1krx s VAL 8 CO -0.00 0.57 -0.14 -0.69 0.00 0.00 0.00 175.10 174.83 1krx s VAL 9 N -0.28 1.94 0.00 2.92 1.01 0.60 -0.79 120.40 125.79 1krx s VAL 9 Ca 0.01 -1.13 0.00 0.00 0.00 0.00 0.00 61.98 60.85 1krx s VAL 9 Cb -0.13 -1.91 0.00 0.00 0.00 0.00 0.00 36.38 34.34 1krx s VAL 9 CO 0.03 0.27 0.00 -0.67 0.00 0.00 0.00 175.10 174.72 1krx n ASP 10 N 4.60 0.00 0.00 3.32 2.03 -1.13 0.13 116.55 125.49 1krx n ASP 10 Ca -0.17 0.00 0.02 0.00 0.52 0.00 0.00 54.79 55.16 1krx n ASP 10 Cb 0.47 0.00 0.11 0.00 -0.72 0.00 0.00 41.12 40.98 1krx n ASP 10 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1krx n ASP 11 N 0.00 0.00 0.00 1.67 2.03 -1.26 -4.09 116.55 114.90 1krx n ASP 11 Ca 0.00 -0.52 0.00 0.00 0.52 0.00 0.00 54.79 54.79 1krx n ASP 11 Cb 0.00 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.40 1krx n ASP 11 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 1krx n ASP 12 N -0.69 0.00 0.00 1.67 5.68 -1.26 -4.47 116.55 117.49 1krx n ASP 12 Ca 0.03 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.32 1krx n ASP 12 Cb 0.01 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 39.99 1krx n ASP 12 CO 0.00 0.00 0.00 -0.24 -1.33 0.00 0.00 177.20 175.63 1krx n SER 13 N -2.70 0.00 0.26 -1.12 2.88 -1.26 0.10 113.62 111.78 1krx n SER 13 Ca 0.00 0.00 -0.16 0.00 -1.33 0.00 0.00 58.87 57.38 1krx n SER 13 Cb 0.00 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.38 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 -0.52 -0.03 -3.46 0.02 -2.00 0.22 113.55 107.77 1krx h SER 14 Ca 0.00 0.02 -0.03 0.00 -0.84 0.00 0.00 61.79 60.94 1krx h SER 14 Cb 0.00 0.14 -0.01 0.00 0.14 0.00 0.00 62.40 62.67 1krx h SER 14 CO 0.00 -0.37 -0.05 0.40 -1.14 0.00 0.00 176.83 175.67 1krx h ILE 15 N -0.61 1.13 -0.04 3.27 1.08 -0.62 -2.37 117.51 119.34 1krx h ILE 15 Ca -0.06 -0.53 -0.02 0.00 -0.39 0.00 0.00 64.86 63.87 1krx h ILE 15 Cb 0.47 1.07 -0.00 0.00 -3.07 0.00 0.00 36.82 35.29 1krx h ILE 15 CO 0.10 0.17 -0.03 -0.09 -0.69 0.00 0.00 178.15 177.61 1krx h ARG 16 N 0.21 0.10 0.78 2.37 2.43 -1.39 -2.66 114.38 116.23 1krx h ARG 16 Ca 0.05 -0.05 -0.04 0.00 -0.81 0.00 0.00 59.98 59.13 1krx h ARG 16 Cb 0.23 -0.00 0.01 0.00 -0.42 0.00 0.00 29.97 29.79 1krx h ARG 16 CO 0.01 0.53 -0.38 2.35 -1.51 0.00 0.00 179.97 180.97 1krx h TRP 17 N -0.32 -0.98 -0.97 2.20 7.01 -0.77 0.34 115.95 122.46 1krx h TRP 17 Ca 0.01 -0.02 0.10 0.00 2.11 0.00 0.00 58.89 61.08 1krx h TRP 17 Cb 0.50 0.32 -0.08 0.00 -2.10 0.00 0.00 29.16 27.81 1krx h TRP 17 CO 0.08 -0.59 0.61 0.28 -2.79 0.00 0.00 178.44 176.03 1krx h VAL 18 N -1.13 0.97 0.00 2.65 2.07 -1.55 -2.59 116.25 116.67 1krx h VAL 18 Ca -0.11 -0.35 -0.12 0.00 0.82 0.00 0.00 66.70 66.94 1krx h VAL 18 Cb 0.82 -0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 30.44 1krx h VAL 18 CO 0.18 0.19 -0.85 0.25 0.02 0.00 0.00 177.57 177.35 1krx h LEU 19 N 1.02 0.00 0.61 2.57 5.85 -1.44 -3.33 115.31 120.59 1krx h LEU 19 Ca 0.46 0.00 -0.03 0.00 0.84 0.00 0.00 57.88 59.15 1krx h LEU 19 Cb 0.36 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.39 1krx h LEU 19 CO -0.23 0.48 -0.29 1.05 -0.34 0.00 0.00 178.44 179.11 1krx h GLU 20 N 0.00 -0.79 0.45 1.25 4.11 0.09 -2.69 114.58 117.00 1krx h GLU 20 Ca -0.06 0.05 -0.02 0.00 0.07 0.00 0.00 59.36 59.40 1krx h GLU 20 Cb 1.42 0.18 0.00 0.00 0.50 0.00 0.00 28.75 30.85 1krx h GLU 20 CO 0.05 -0.51 -0.23 0.00 0.07 0.00 0.00 179.01 178.39 1krx h ARG 21 N -1.20 -0.60 -1.14 1.06 -0.00 -1.73 -0.01 114.38 110.75 1krx h ARG 21 Ca -0.08 0.04 0.33 0.00 -0.50 0.00 0.00 59.98 59.77 1krx h ARG 21 Cb 0.64 0.14 -0.05 0.00 0.00 0.00 0.00 29.97 30.70 1krx h ARG 21 CO 0.14 -0.40 0.82 0.00 0.00 0.00 0.00 179.97 180.52 1krx h ALA 22 N -1.66 3.01 0.05 0.04 0.00 -1.74 0.86 119.26 119.83 1krx h ALA 22 Ca -0.06 -0.03 -0.23 0.00 0.00 0.00 0.00 54.91 54.59 1krx h ALA 22 Cb 0.49 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 1krx h ALA 22 CO 0.09 -1.35 -1.05 1.25 0.00 0.00 0.00 179.25 178.19 1krx h LEU 23 N 0.04 0.21 -1.30 0.00 7.12 -1.27 -3.11 115.31 116.99 1krx h LEU 23 Ca 0.55 -0.21 -0.06 0.00 0.13 0.00 0.00 57.88 58.29 1krx h LEU 23 Cb 2.14 -0.07 -0.01 0.00 -0.53 0.00 0.00 40.66 42.19 1krx h LEU 23 CO -0.04 1.12 -0.18 0.00 -0.13 0.00 0.00 178.44 179.22 1krx h ALA 24 N 0.85 1.42 0.00 1.25 0.00 0.27 -0.93 119.26 122.13 1krx h ALA 24 Ca -0.06 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.57 1krx h ALA 24 Cb 1.76 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 19.46 1krx h ALA 24 CO 0.16 0.40 -0.17 0.78 0.00 0.00 0.00 179.25 180.42 1krx h GLY 25 N 0.84 0.00 2.00 0.00 0.00 -1.16 -0.77 103.07 103.99 1krx h GLY 25 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.37 1krx h GLY 25 CO 0.03 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.57 1krx h ALA 26 N 1.83 1.00 0.00 3.60 0.00 -1.18 -3.47 119.26 121.04 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 0.39 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.18 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 0.88 1.41 3.38 0.00 0.00 -0.29 -5.11 105.19 105.46 1krx n GLY 27 Ca 0.04 -0.13 -0.19 0.00 0.00 0.00 0.00 46.02 45.75 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 1.98 -0.33 0.99 1.02 -1.18 -4.58 118.68 116.57 1krx s LEU 28 Ca 0.00 -1.35 -0.15 0.00 0.02 0.00 0.00 54.13 52.65 1krx s LEU 28 Cb 0.00 -0.21 -0.02 0.00 0.02 0.00 0.00 46.19 45.98 1krx s LEU 28 CO 0.00 -0.63 0.36 -0.89 0.02 0.00 0.00 176.35 175.21 1krx s THR 29 N -3.49 5.17 -0.29 5.49 2.01 0.21 -3.97 115.64 120.77 1krx s THR 29 Ca 0.35 0.14 -0.05 0.00 0.31 0.00 0.00 61.69 62.44 1krx s THR 29 Cb 0.08 -3.79 0.02 0.00 0.01 0.00 0.00 72.50 68.81 1krx s THR 29 CO 0.13 -0.04 0.04 0.00 -0.69 0.00 0.00 174.62 174.07 1krx s THR 31 N 1.45 1.80 0.24 0.00 -1.32 -0.73 -4.69 115.64 112.40 1krx s THR 31 Ca 0.02 -1.94 0.05 0.00 -1.21 0.00 0.00 61.69 58.61 1krx s THR 31 Cb -0.17 -1.85 -0.05 0.00 -1.51 0.00 0.00 72.50 68.91 1krx s THR 31 CO 0.01 -0.34 -0.03 0.42 -2.21 0.00 0.00 174.62 172.46 1krx s THR 32 N -2.13 1.28 0.30 5.08 -4.23 -1.25 -0.19 115.64 114.49 1krx s THR 32 Ca 0.16 -2.07 0.03 0.00 -1.18 0.00 0.00 61.69 58.63 1krx s THR 32 Cb -0.05 -2.35 -0.04 0.00 1.34 0.00 0.00 72.50 71.40 1krx s THR 32 CO 0.07 -0.35 0.17 -0.36 -0.54 0.00 0.00 174.62 173.61 1krx s PHE 33 N -3.26 1.58 0.08 3.99 0.40 0.03 -4.93 117.98 115.87 1krx s PHE 33 Ca 0.28 -1.40 -0.31 0.00 -0.60 0.00 0.00 56.93 54.90 1krx s PHE 33 Cb 0.05 -0.83 -0.17 0.00 0.51 0.00 0.00 43.02 42.58 1krx s PHE 33 CO 0.09 -0.56 1.64 1.05 0.70 0.00 0.00 175.22 178.14 1krx h GLU 34 N 2.23 -0.72 0.00 0.44 -0.00 -1.90 -3.00 114.58 111.63 1krx h GLU 34 Ca -0.33 0.05 0.00 0.00 -0.00 0.00 0.00 59.36 59.08 1krx h GLU 34 Cb 1.25 0.16 0.00 0.00 -0.00 0.00 0.00 28.75 30.16 1krx h GLU 34 CO 0.51 -0.48 0.00 -1.71 -0.00 0.00 0.00 179.01 177.32 1krx n ASN 35 N -5.42 0.00 0.00 3.06 2.85 -1.26 -4.15 115.26 110.34 1krx n ASN 35 Ca -0.12 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.35 1krx n ASN 35 Cb 0.32 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.34 1krx n ASN 35 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1krx n GLY 36 N -0.46 -0.29 0.34 8.20 0.00 -1.26 -3.05 105.19 108.66 1krx n GLY 36 Ca 0.00 0.06 0.17 0.00 0.00 0.00 0.00 46.02 46.24 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 0.51 1.61 -0.26 -1.95 -2.02 115.58 113.47 1krx h ASN 37 Ca 0.00 0.00 -0.02 0.00 -0.56 0.00 0.00 56.30 55.72 1krx h ASN 37 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.26 1krx h ASN 37 CO 0.00 0.00 -0.24 -0.08 -1.06 0.00 0.00 177.43 176.05 1krx h GLU 38 N 0.00 -0.66 -0.81 0.81 4.57 -1.98 -2.69 114.58 113.83 1krx h GLU 38 Ca 0.12 0.04 0.14 0.00 -1.18 0.00 0.00 59.36 58.48 1krx h GLU 38 Cb 0.56 0.15 -0.09 0.00 -0.16 0.00 0.00 28.75 29.21 1krx h GLU 38 CO -0.00 -0.41 0.39 0.28 -1.18 0.00 0.00 179.01 178.09 1krx h VAL 39 N -0.74 0.73 -0.80 0.32 2.07 -1.77 -0.98 116.25 115.09 1krx h VAL 39 Ca -0.07 -0.20 0.13 0.00 0.82 0.00 0.00 66.70 67.38 1krx h VAL 39 Cb 0.55 0.10 -0.09 0.00 -1.52 0.00 0.00 31.29 30.33 1krx h VAL 39 CO 0.11 0.11 0.39 -0.07 0.02 0.00 0.00 177.57 178.13 1krx h LEU 40 N 0.58 0.47 -0.04 2.57 3.38 -1.34 1.21 115.31 122.14 1krx h LEU 40 Ca 0.43 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.48 1krx h LEU 40 Cb 0.60 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.36 1krx h LEU 40 CO -0.36 0.22 0.00 0.00 0.09 0.00 0.00 178.44 178.40 1krx h ALA 41 N 1.52 0.05 -0.02 1.53 0.00 -0.87 -2.85 119.26 118.62 1krx h ALA 41 Ca 0.42 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 55.13 1krx h ALA 41 Cb 0.57 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1krx h ALA 41 CO -0.34 -0.30 -0.27 0.00 0.00 0.00 0.00 179.25 178.34 1krx h ALA 42 N 0.74 1.51 0.00 0.00 0.00 -0.82 -2.22 119.26 118.47 1krx h ALA 42 Ca 0.01 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 1krx h ALA 42 Cb 0.29 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 1krx h ALA 42 CO 0.00 0.37 -0.02 -0.07 0.00 0.00 0.00 179.25 179.53 1krx h LEU 43 N 0.04 0.00 -1.21 0.00 3.38 0.17 -1.46 115.31 116.23 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 0.50 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.25 1krx h LEU 43 CO 0.04 0.02 0.00 0.00 0.09 0.00 0.00 178.44 178.59 1krx h ALA 44 N 1.98 1.00 0.00 1.53 0.00 -1.30 -2.50 119.26 119.96 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 0.11 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1krx h ALA 44 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 179.25 179.70 1krx n SER 45 N -2.31 0.46 -3.66 0.00 2.88 -0.57 -5.08 113.62 105.35 1krx n SER 45 Ca -0.00 -0.73 -0.08 0.00 -1.33 0.00 0.00 58.87 56.72 1krx n SER 45 Cb 0.12 0.50 -0.02 0.00 -0.75 0.00 0.00 64.21 64.06 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 -0.50 1.44 -0.11 -1.46 2.20 -0.94 -5.16 119.74 115.22 1krx s LYS 46 Ca 0.00 -0.70 -0.03 0.00 -0.36 0.00 0.00 55.97 54.88 1krx s LYS 46 Cb 0.00 0.56 0.04 0.00 -1.51 0.00 0.00 37.83 36.92 1krx s LYS 46 CO 0.00 -0.65 0.05 0.99 -0.36 0.00 0.00 175.35 175.38 1krx s THR 47 N -3.70 0.09 0.45 3.43 2.01 -1.26 -4.15 115.64 112.51 1krx s THR 47 Ca 0.07 0.06 -0.22 0.00 0.31 0.00 0.00 61.69 61.90 1krx s THR 47 Cb -0.03 -0.48 -0.08 0.00 0.01 0.00 0.00 72.50 71.92 1krx s THR 47 CO -0.02 0.01 1.10 -2.16 -0.69 0.00 0.00 174.62 172.86 1krx s PRO 48 N 2.08 3.88 0.46 4.92 0.04 -1.26 -4.95 135.00 140.16 1krx s PRO 48 Ca 0.03 1.59 0.25 0.00 0.04 0.00 0.00 61.00 62.91 1krx s PRO 48 Cb -0.14 -2.36 0.57 0.00 0.04 0.00 0.00 34.50 32.60 1krx s PRO 48 CO -0.06 -0.40 1.69 -0.44 0.04 0.00 0.00 177.00 177.83 1krx h ASP 49 N 2.05 0.00 -1.96 6.66 5.19 -0.71 -3.41 116.42 124.23 1krx h ASP 49 Ca -0.49 0.00 -0.32 0.00 -0.62 0.00 0.00 57.03 55.60 1krx h ASP 49 Cb 1.23 0.00 -0.31 0.00 0.18 0.00 0.00 39.33 40.43 1krx h ASP 49 CO 0.60 0.02 -0.64 0.54 -3.12 0.00 0.00 179.24 176.65 1krx s VAL 50 N -3.31 -0.42 0.34 -1.35 0.11 -0.91 -4.61 120.40 110.26 1krx s VAL 50 Ca 0.05 -0.69 -0.12 0.00 -2.93 0.00 0.00 61.98 58.29 1krx s VAL 50 Cb 0.06 -0.82 -0.08 0.00 -1.53 0.00 0.00 36.38 34.02 1krx s VAL 50 CO 0.64 -0.49 0.72 -0.22 -3.33 0.00 0.00 175.10 172.43 1krx s LEU 51 N 1.93 4.00 -0.11 2.54 2.96 -0.53 -2.14 118.68 127.33 1krx s LEU 51 Ca 0.13 1.17 -0.02 0.00 -0.22 0.00 0.00 54.13 55.19 1krx s LEU 51 Cb -0.14 -3.99 0.04 0.00 0.50 0.00 0.00 46.19 42.60 1krx s LEU 51 CO -0.18 -0.25 0.02 -0.76 -1.32 0.00 0.00 176.35 173.86 1krx s LEU 52 N -3.27 0.70 -0.07 -0.68 1.43 0.23 0.12 118.68 117.14 1krx s LEU 52 Ca 0.52 -0.34 -0.02 0.00 -1.03 0.00 0.00 54.13 53.26 1krx s LEU 52 Cb -0.10 -0.45 -0.03 0.00 0.03 0.00 0.00 46.19 45.64 1krx s LEU 52 CO 0.23 -0.24 0.03 -0.44 0.23 0.00 0.00 176.35 176.15 1krx s SER 53 N 1.97 5.43 0.34 2.29 0.01 0.67 0.22 113.70 124.64 1krx s SER 53 Ca 0.03 0.18 0.15 0.00 1.31 0.00 0.00 55.95 57.61 1krx s SER 53 Cb -0.14 -1.56 0.60 0.00 0.21 0.00 0.00 66.02 65.14 1krx s SER 53 CO -0.06 0.36 1.72 -0.78 0.41 0.00 0.00 173.24 174.89 1krx h ASP 54 N 4.94 0.00 -6.13 2.44 1.82 0.12 -1.16 116.42 118.45 1krx h ASP 54 Ca -0.51 0.00 -0.19 0.00 -0.39 0.00 0.00 57.03 55.94 1krx h ASP 54 Cb 1.19 0.00 0.01 0.00 0.68 0.00 0.00 39.33 41.21 1krx h ASP 54 CO 0.56 0.45 -1.01 0.00 -1.61 0.00 0.00 179.24 177.63 1krx n ILE 55 N -3.76 -5.71 -3.07 2.25 3.06 -1.26 -4.51 119.36 106.35 1krx n ILE 55 Ca -0.01 0.50 0.04 0.00 -2.50 0.00 0.00 62.75 60.78 1krx n ILE 55 Cb 0.51 -4.50 0.00 0.00 0.54 0.00 0.00 39.64 36.19 1krx n ILE 55 CO 0.00 0.00 0.00 -0.60 -2.50 0.00 0.00 176.55 173.45 1krx s ARG 56 N -2.09 0.33 -1.30 9.51 3.52 -1.23 -4.64 118.95 123.05 1krx s ARG 56 Ca 0.24 0.13 -0.04 0.00 -0.13 0.00 0.00 55.73 55.93 1krx s ARG 56 Cb -0.03 0.10 0.01 0.00 -1.56 0.00 0.00 34.95 33.47 1krx s ARG 56 CO 0.66 -0.55 0.99 -0.12 -0.81 0.00 0.00 175.30 175.47 1krx n MET 57 N 4.76 -6.52 -0.09 5.12 0.00 -0.16 -4.84 117.12 115.39 1krx n MET 57 Ca 0.08 0.77 -0.13 0.00 0.00 0.00 0.00 57.70 58.41 1krx n MET 57 Cb 0.58 -5.69 -0.06 0.00 0.00 0.00 0.00 33.22 28.04 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 -4.45 0.51 0.00 2.12 -0.04 -1.26 -4.92 135.00 126.96 1krx n PRO 58 Ca -0.18 0.54 0.00 0.00 -0.04 0.00 0.00 63.50 63.82 1krx n PRO 58 Cb 0.63 -1.71 0.00 0.00 -0.04 0.00 0.00 33.50 32.38 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 1.52 0.14 2.72 0.55 0.00 -1.26 -5.00 105.19 103.86 1krx n GLY 59 Ca -0.20 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.73 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 0.00 0.74 0.00 1.61 0.00 -1.26 -4.91 117.12 113.30 1krx n MET 60 Ca 0.00 -1.87 0.00 0.00 -0.00 0.00 0.00 57.70 55.83 1krx n MET 60 Cb 0.00 -1.46 0.00 0.00 0.00 0.00 0.00 33.22 31.76 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 1.83 0.00 0.00 6.12 -0.08 -1.26 -2.43 116.55 120.74 1krx n ASP 61 Ca 0.11 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.39 1krx n ASP 61 Cb 0.61 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.07 1krx n ASP 61 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1krx n GLY 62 N 0.00 1.56 0.19 0.27 0.00 -1.26 -0.98 105.19 104.96 1krx n GLY 62 Ca 0.00 -0.13 0.06 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.97 0.99 4.07 -1.80 -2.79 115.31 113.81 1krx h LEU 63 Ca 0.00 0.00 0.18 0.00 0.08 0.00 0.00 57.88 58.14 1krx h LEU 63 Cb 0.00 0.00 -0.03 0.00 1.08 0.00 0.00 40.66 41.71 1krx h LEU 63 CO 0.00 0.37 0.45 0.00 -1.08 0.00 0.00 178.44 178.18 1krx h ALA 64 N 1.63 2.56 -0.49 1.53 0.00 -1.90 -0.63 119.26 121.97 1krx h ALA 64 Ca -0.00 -0.02 0.10 0.00 0.00 0.00 0.00 54.91 54.98 1krx h ALA 64 Cb 0.91 0.04 -0.10 0.00 0.00 0.00 0.00 17.79 18.63 1krx h ALA 64 CO 0.05 -0.74 -0.26 1.25 0.00 0.00 0.00 179.25 179.55 1krx h LEU 65 N 0.03 -0.90 0.20 0.00 6.46 -1.82 -0.95 115.31 118.34 1krx h LEU 65 Ca 0.30 0.19 0.00 0.00 -0.12 0.00 0.00 57.88 58.25 1krx h LEU 65 Cb 1.17 0.46 -0.01 0.00 -0.73 0.00 0.00 40.66 41.55 1krx h LEU 65 CO -0.01 -0.27 -0.17 0.25 -0.62 0.00 0.00 178.44 177.61 1krx h LEU 66 N -0.15 -0.44 -1.17 2.25 7.12 -1.31 -2.28 115.31 119.33 1krx h LEU 66 Ca 0.22 0.04 0.38 0.00 0.13 0.00 0.00 57.88 58.64 1krx h LEU 66 Cb 0.50 0.15 -0.14 0.00 -0.53 0.00 0.00 40.66 40.64 1krx h LEU 66 CO -0.58 -0.26 0.67 0.50 -0.13 0.00 0.00 178.44 178.64 1krx h LYS 67 N -0.38 0.18 -0.23 1.25 1.63 -1.11 0.80 116.57 118.71 1krx h LYS 67 Ca -0.01 -0.01 -0.18 0.00 -0.85 0.00 0.00 60.65 59.61 1krx h LYS 67 Cb 0.35 -0.04 -0.00 0.00 -0.60 0.00 0.00 32.23 31.94 1krx h LYS 67 CO -0.02 0.12 -0.56 1.96 -3.45 0.00 0.00 179.45 177.50 1krx h GLN 68 N 0.19 0.72 -0.47 1.90 1.08 -0.72 -2.87 115.11 114.94 1krx h GLN 68 Ca 0.78 -0.46 -0.06 0.00 -1.45 0.00 0.00 58.65 57.46 1krx h GLN 68 Cb 2.08 0.06 -0.02 0.00 -0.05 0.00 0.00 27.48 29.55 1krx h GLN 68 CO -0.55 1.08 0.05 0.82 -0.95 0.00 0.00 178.83 179.28 1krx h ILE 69 N 0.55 1.22 0.00 2.54 2.04 0.91 -2.56 117.51 122.21 1krx h ILE 69 Ca 0.01 -0.88 -0.14 0.00 1.00 0.00 0.00 64.86 64.85 1krx h ILE 69 Cb 1.14 0.82 -0.02 0.00 -0.74 0.00 0.00 36.82 38.02 1krx h ILE 69 CO 0.12 0.31 -0.66 0.07 0.00 0.00 0.00 178.15 177.99 1krx h LYS 70 N 0.70 0.00 -0.73 2.37 5.09 -1.34 0.86 116.57 123.52 1krx h LYS 70 Ca 0.15 0.00 -0.03 0.00 0.09 0.00 0.00 60.65 60.86 1krx h LYS 70 Cb 0.36 0.00 -0.03 0.00 0.10 0.00 0.00 32.23 32.66 1krx h LYS 70 CO 0.01 0.66 0.33 1.96 -2.09 0.00 0.00 179.45 180.32 1krx h GLN 71 N 0.00 1.06 0.00 0.07 4.20 -1.22 -1.26 115.11 117.96 1krx h GLN 71 Ca -0.01 -0.17 -0.11 0.00 0.06 0.00 0.00 58.65 58.43 1krx h GLN 71 Cb 1.18 -0.19 -0.02 0.00 0.30 0.00 0.00 27.48 28.76 1krx h GLN 71 CO 0.09 0.85 -1.88 0.54 -0.67 0.00 0.00 178.83 177.76 1krx n ARG 72 N -4.39 0.65 -3.29 1.46 1.74 -1.14 -4.75 116.66 106.95 1krx n ARG 72 Ca 0.06 -0.05 -0.20 0.00 -0.77 0.00 0.00 57.85 56.89 1krx n ARG 72 Cb 0.15 -1.60 -0.08 0.00 -1.02 0.00 0.00 32.46 29.91 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 -3.18 0.07 -1.69 -1.55 3.76 0.30 -4.99 115.29 108.01 1krx s HIS 73 Ca -0.07 -1.38 0.00 0.00 -0.15 0.00 0.00 55.06 53.46 1krx s HIS 73 Cb 0.11 -0.52 0.00 0.00 1.11 0.00 0.00 32.58 33.28 1krx s HIS 73 CO 0.86 -0.96 0.66 -0.35 -0.85 0.00 0.00 174.74 174.10 1krx n PRO 74 N 3.55 0.78 0.00 8.40 -0.04 -0.48 -2.66 135.00 144.54 1krx n PRO 74 Ca 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.65 1krx n PRO 74 Cb 0.47 -1.12 0.00 0.00 -0.04 0.00 0.00 33.50 32.81 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 -0.31 -0.14 -2.45 0.54 2.81 -0.75 -4.18 117.12 112.64 1krx n MET 75 Ca 0.00 -0.13 -0.43 0.00 -1.81 0.00 0.00 57.70 55.33 1krx n MET 75 Cb 0.06 -0.61 -0.02 0.00 -0.71 0.00 0.00 33.22 31.94 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 -0.04 3.77 -0.15 4.03 0.20 -1.09 -4.78 118.68 120.63 1krx s LEU 76 Ca 0.00 0.99 -0.29 0.00 0.69 0.00 0.00 54.13 55.52 1krx s LEU 76 Cb 0.00 -3.54 -0.04 0.00 -0.43 0.00 0.00 46.19 42.18 1krx s LEU 76 CO 0.00 -1.18 1.68 -2.16 -0.29 0.00 0.00 176.35 174.40 1krx s PRO 77 N 4.37 3.91 0.13 0.98 0.04 -1.25 -4.34 135.00 138.84 1krx s PRO 77 Ca 0.55 1.92 0.09 0.00 0.04 0.00 0.00 61.00 63.60 1krx s PRO 77 Cb -0.14 -4.04 -0.04 0.00 0.04 0.00 0.00 34.50 30.32 1krx s PRO 77 CO 0.26 -1.17 -0.15 0.08 0.04 0.00 0.00 177.00 176.06 1krx s VAL 78 N 4.94 2.99 -0.14 -0.36 1.01 -1.26 -1.45 120.40 126.13 1krx s VAL 78 Ca 0.75 -1.53 -0.00 0.00 0.00 0.00 0.00 61.98 61.19 1krx s VAL 78 Cb -0.29 -2.40 0.03 0.00 0.00 0.00 0.00 36.38 33.72 1krx s VAL 78 CO 0.30 0.04 -0.06 -0.63 0.00 0.00 0.00 175.10 174.75 1krx s ILE 79 N -1.31 1.08 -0.09 2.22 1.09 0.33 -0.29 121.20 124.23 1krx s ILE 79 Ca 0.20 -0.48 -0.16 0.00 -1.10 0.00 0.00 60.65 59.11 1krx s ILE 79 Cb -0.10 -1.18 -0.05 0.00 -1.06 0.00 0.00 42.46 40.07 1krx s ILE 79 CO 0.12 0.23 0.40 -0.63 -0.10 0.00 0.00 174.94 174.97 1krx s ILE 80 N 1.66 5.17 -1.89 2.92 -1.09 -1.11 -0.24 121.20 126.64 1krx s ILE 80 Ca 0.03 0.80 0.31 0.00 -2.23 0.00 0.00 60.65 59.56 1krx s ILE 80 Cb -0.14 -3.73 0.72 0.00 -1.58 0.00 0.00 42.46 37.73 1krx s ILE 80 CO -0.08 0.42 2.08 1.15 -1.23 0.00 0.00 174.94 177.28 1krx n MET 81 N 3.07 0.91 -3.82 2.79 0.00 -0.44 0.17 117.12 119.80 1krx n MET 81 Ca -0.11 -0.15 -0.09 0.00 0.00 0.00 0.00 57.70 57.35 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 -2.19 0.12 -0.42 3.17 2.01 -0.11 -1.27 115.64 116.95 1krx s THR 82 Ca 0.40 -1.03 0.06 0.00 0.31 0.00 0.00 61.69 61.43 1krx s THR 82 Cb 0.21 -1.23 0.32 0.00 0.01 0.00 0.00 72.50 71.82 1krx s THR 82 CO 0.40 -0.57 1.21 0.00 -0.69 0.00 0.00 174.62 174.97 1krx n ALA 83 N 0.07 -0.79 -0.00 7.40 0.00 -1.26 -4.71 120.51 121.21 1krx n ALA 83 Ca -0.16 -1.23 0.10 0.00 0.00 0.00 0.00 53.44 52.15 1krx n ALA 83 Cb 0.62 -1.40 -0.15 0.00 0.00 0.00 0.00 19.45 18.52 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 0.15 0.10 -1.29 0.00 1.44 -1.26 -4.90 115.22 109.45 1krx n HIS 84 Ca 0.01 0.03 0.00 0.00 -2.01 0.00 0.00 57.72 55.75 1krx n HIS 84 Cb 0.74 -0.57 0.00 0.00 0.12 0.00 0.00 29.99 30.28 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 -2.32 0.00 -4.53 4.39 7.64 -1.26 -4.86 113.62 112.68 1krx n SER 85 Ca -0.05 -0.85 -0.16 0.00 1.01 0.00 0.00 58.87 58.83 1krx n SER 85 Cb 0.59 0.00 -0.13 0.00 -1.01 0.00 0.00 64.21 63.66 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 -2.54 0.57 0.12 6.43 9.92 -1.26 -4.72 116.55 125.06 1krx n ASP 86 Ca 0.00 -1.19 0.17 0.00 -0.53 0.00 0.00 54.79 53.24 1krx n ASP 86 Cb 0.00 -1.25 0.51 0.00 -0.64 0.00 0.00 41.12 39.75 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 18.31 0.00 -0.81 0.64 7.12 -1.90 -1.92 115.31 136.76 1krx h LEU 87 Ca 0.01 0.00 0.19 0.00 0.13 0.00 0.00 57.88 58.21 1krx h LEU 87 Cb 1.05 0.00 -0.12 0.00 -0.53 0.00 0.00 40.66 41.05 1krx h LEU 87 CO 1.22 0.00 0.23 0.44 -0.13 0.00 0.00 178.44 180.20 1krx h ASP 88 N 0.00 0.06 0.58 1.25 5.19 -2.02 0.46 116.42 121.93 1krx h ASP 88 Ca 0.19 0.16 0.00 0.00 -0.62 0.00 0.00 57.03 56.76 1krx h ASP 88 Cb 1.70 0.21 0.00 0.00 0.18 0.00 0.00 39.33 41.41 1krx h ASP 88 CO -0.00 -0.06 0.00 0.00 -3.12 0.00 0.00 179.24 176.06 1krx h ALA 89 N 1.68 1.00 0.00 3.45 0.00 -1.71 -1.83 119.26 121.85 1krx h ALA 89 Ca 0.48 0.00 -0.14 0.00 0.00 0.00 0.00 54.91 55.24 1krx h ALA 89 Cb 0.87 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.64 1krx h ALA 89 CO -0.56 0.00 -0.68 0.00 0.00 0.00 0.00 179.25 178.02 1krx h ALA 90 N 2.00 0.74 -0.90 0.00 0.00 -0.27 -3.18 119.26 117.65 1krx h ALA 90 Ca 0.00 -0.62 0.03 0.00 0.00 0.00 0.00 54.91 54.32 1krx h ALA 90 Cb 0.29 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 17.92 1krx h ALA 90 CO 0.00 0.85 0.59 0.28 0.00 0.00 0.00 179.25 180.97 1krx h VAL 91 N 0.00 1.18 0.00 0.00 2.07 -1.11 0.21 116.25 118.60 1krx h VAL 91 Ca -0.01 -0.40 -0.01 0.00 0.82 0.00 0.00 66.70 67.10 1krx h VAL 91 Cb 1.31 -0.08 -0.00 0.00 -1.52 0.00 0.00 31.29 31.00 1krx h VAL 91 CO 0.09 0.21 -0.05 0.28 0.02 0.00 0.00 177.57 178.12 1krx h SER 92 N 1.16 0.00 -0.14 0.57 0.02 -1.65 -2.60 113.55 110.92 1krx h SER 92 Ca 0.35 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 61.27 1krx h SER 92 Cb -0.04 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 62.50 1krx h SER 92 CO -0.10 0.05 -0.01 0.00 -1.14 0.00 0.00 176.83 175.63 1krx h ALA 93 N 1.95 0.19 0.00 3.77 0.00 -0.66 -1.89 119.26 122.61 1krx h ALA 93 Ca -0.00 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.69 1krx h ALA 93 Cb 0.30 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1krx h ALA 93 CO 0.01 -0.10 -0.05 1.88 0.00 0.00 0.00 179.25 180.99 1krx h TYR 94 N -0.03 0.00 -0.06 0.00 0.05 -1.30 1.04 116.97 116.67 1krx h TYR 94 Ca 0.04 0.00 -0.19 0.00 0.05 0.00 0.00 58.73 58.63 1krx h TYR 94 Cb 0.40 0.00 0.01 0.00 1.01 0.00 0.00 36.73 38.15 1krx h TYR 94 CO 0.04 0.05 -0.71 0.37 -1.05 0.00 0.00 178.16 176.86 1krx h GLN 95 N 0.00 0.60 0.00 4.88 4.15 -1.34 -3.12 115.11 120.28 1krx h GLN 95 Ca -0.00 -0.55 0.00 0.00 0.77 0.00 0.00 58.65 58.86 1krx h GLN 95 Cb 0.16 0.14 0.00 0.00 0.21 0.00 0.00 27.48 27.99 1krx h GLN 95 CO 0.01 1.17 0.00 0.00 -1.93 0.00 0.00 178.83 178.08 1krx n GLN 96 N -4.08 0.05 0.00 1.69 -0.00 -0.75 -4.86 117.38 109.43 1krx n GLN 96 Ca -0.09 0.10 0.00 0.00 -0.00 0.00 0.00 57.00 57.01 1krx n GLN 96 Cb 0.72 -1.57 0.00 0.00 -0.00 0.00 0.00 30.24 29.39 1krx n GLN 96 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1krx n GLY 97 N 1.13 1.45 3.72 2.61 0.00 -0.53 -1.80 105.19 111.77 1krx n GLY 97 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.81 1.63 0.07 4.61 0.00 0.35 -3.91 120.51 122.44 1krx n ALA 98 Ca 0.00 0.36 -0.12 0.00 0.00 0.00 0.00 53.44 53.68 1krx n ALA 98 Cb 0.00 -2.31 -0.09 0.00 0.00 0.00 0.00 19.45 17.05 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 3.06 -0.19 0.00 0.00 3.57 -0.94 -3.41 116.94 119.03 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 1.27 0.06 0.00 0.00 2.79 0.00 0.00 35.95 40.07 1krx h PHE 99 CO 0.53 0.21 0.00 -3.47 -2.23 0.00 0.00 178.31 173.35 1krx n ASP 100 N -4.98 0.00 -3.84 0.41 -0.08 -1.18 -5.05 116.55 101.82 1krx n ASP 100 Ca -0.09 0.00 -0.25 0.00 -1.51 0.00 0.00 54.79 52.94 1krx n ASP 100 Cb 0.25 0.00 -0.17 0.00 2.34 0.00 0.00 41.12 43.54 1krx n ASP 100 CO 0.00 0.00 0.00 -0.31 0.12 0.00 0.00 177.20 177.01 1krx s TYR 101 N -3.00 1.16 -0.09 -0.67 1.51 -1.26 -2.73 117.35 112.27 1krx s TYR 101 Ca 0.00 -0.56 -0.05 0.00 -1.01 0.00 0.00 57.07 55.45 1krx s TYR 101 Cb 0.00 -1.06 -0.04 0.00 -0.11 0.00 0.00 41.96 40.75 1krx s TYR 101 CO 0.00 -0.46 0.10 -1.17 -1.11 0.00 0.00 175.55 172.91 1krx s LEU 102 N 1.81 4.11 1.16 -1.29 2.96 0.44 -4.95 118.68 122.92 1krx s LEU 102 Ca 0.04 0.34 -0.13 0.00 -0.22 0.00 0.00 54.13 54.16 1krx s LEU 102 Cb -0.13 -2.05 0.27 0.00 0.50 0.00 0.00 46.19 44.78 1krx s LEU 102 CO -0.07 0.38 0.91 -0.81 -1.32 0.00 0.00 176.35 175.44 1krx n PRO 103 N 1.89 -2.32 -0.32 0.98 -0.04 -1.26 -0.94 135.00 132.99 1krx n PRO 103 Ca -0.18 -0.65 0.21 0.00 -0.04 0.00 0.00 63.50 62.84 1krx n PRO 103 Cb 0.54 -2.12 0.40 0.00 -0.04 0.00 0.00 33.50 32.28 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 0.08 -6.43 0.54 1.63 -1.56 -3.38 116.57 104.85 1krx h LYS 104 Ca -0.60 -0.00 -0.52 0.00 -0.85 0.00 0.00 60.65 58.67 1krx h LYS 104 Cb 1.33 -0.02 0.23 0.00 -0.60 0.00 0.00 32.23 33.18 1krx h LYS 104 CO 0.48 0.05 -1.33 -2.30 -3.45 0.00 0.00 179.45 172.90 1krx n PRO 105 N -5.32 -0.41 0.00 1.90 -0.02 -1.26 -4.84 135.00 125.06 1krx n PRO 105 Ca 0.28 -0.10 0.00 0.00 -2.02 0.00 0.00 63.50 61.66 1krx n PRO 105 Cb 0.94 -1.46 0.00 0.00 -0.02 0.00 0.00 33.50 32.95 1krx n PRO 105 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1krx n PHE 106 N -3.41 0.00 -0.47 6.00 7.35 -1.26 -4.90 117.46 120.76 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 -0.01 0.00 0.35 0.00 0.00 39.48 40.41 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 -1.32 -0.08 -2.13 5.75 -1.26 -0.65 116.55 116.86 1krx n ASP 107 Ca 0.00 0.17 -0.12 0.00 -0.01 0.00 0.00 54.79 54.83 1krx n ASP 107 Cb 0.00 -0.74 -0.05 0.00 -1.03 0.00 0.00 41.12 39.30 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 -0.15 1.29 0.06 2.12 5.03 -1.96 0.20 117.51 124.10 1krx h ILE 108 Ca 0.00 -1.14 0.03 0.00 -0.12 0.00 0.00 64.86 63.63 1krx h ILE 108 Cb 0.14 1.54 -0.05 0.00 -3.03 0.00 0.00 36.82 35.42 1krx h ILE 108 CO 0.00 0.35 -0.41 -0.78 -0.68 0.00 0.00 178.15 176.63 1krx h ASP 109 N 0.21 -1.23 1.00 1.72 1.82 -1.98 0.90 116.42 118.88 1krx h ASP 109 Ca 0.06 0.14 -0.18 0.00 -0.39 0.00 0.00 57.03 56.66 1krx h ASP 109 Cb 0.58 0.47 -0.03 0.00 0.68 0.00 0.00 39.33 41.03 1krx h ASP 109 CO 0.03 -0.47 -0.88 -0.33 -1.61 0.00 0.00 179.24 175.98 1krx h GLU 110 N -0.60 0.00 0.00 0.28 4.39 -1.01 -2.76 114.58 114.88 1krx h GLU 110 Ca 0.04 0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.66 1krx h GLU 110 Cb 0.66 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.30 1krx h GLU 110 CO -0.28 0.88 -0.48 0.00 -1.16 0.00 0.00 179.01 177.98 1krx h ALA 111 N 1.12 0.09 -0.26 3.43 0.00 0.18 -3.07 119.26 120.74 1krx h ALA 111 Ca -0.01 -0.69 0.01 0.00 0.00 0.00 0.00 54.91 54.22 1krx h ALA 111 Cb 1.62 0.30 -0.01 0.00 0.00 0.00 0.00 17.79 19.69 1krx h ALA 111 CO 0.11 0.28 0.18 0.28 0.00 0.00 0.00 179.25 180.10 1krx h VAL 112 N -1.00 1.04 0.09 0.00 2.07 0.73 0.94 116.25 120.12 1krx h VAL 112 Ca -0.12 -0.11 -0.00 0.00 0.82 0.00 0.00 66.70 67.29 1krx h VAL 112 Cb 0.96 0.70 0.00 0.00 -1.52 0.00 0.00 31.29 31.43 1krx h VAL 112 CO -0.07 0.06 -0.05 0.00 0.02 0.00 0.00 177.57 177.53 1krx h ALA 113 N 1.84 -0.13 0.00 1.67 0.00 -1.50 -2.09 119.26 119.06 1krx h ALA 113 Ca 0.10 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1krx h ALA 113 Cb 0.04 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 1krx h ALA 113 CO -0.02 -0.57 -0.05 1.25 0.00 0.00 0.00 179.25 179.87 1krx h LEU 114 N -0.14 0.00 0.05 0.00 5.85 -1.16 -3.02 115.31 116.88 1krx h LEU 114 Ca -0.01 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.70 1krx h LEU 114 Cb 0.11 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.14 1krx h LEU 114 CO 0.02 0.05 -0.02 1.62 -0.34 0.00 0.00 178.44 179.77 1krx h VAL 115 N 0.00 1.31 -0.38 1.05 3.04 0.11 -2.86 116.25 118.52 1krx h VAL 115 Ca -0.00 -1.57 -0.13 0.00 -1.01 0.00 0.00 66.70 63.99 1krx h VAL 115 Cb 0.99 2.29 -0.01 0.00 -2.01 0.00 0.00 31.29 32.54 1krx h VAL 115 CO 0.01 0.37 -0.27 -0.33 -1.01 0.00 0.00 177.57 176.34 1krx h GLU 116 N -0.81 0.79 0.00 4.17 5.08 -1.52 -2.47 114.58 119.82 1krx h GLU 116 Ca -0.01 -0.34 -0.01 0.00 -1.00 0.00 0.00 59.36 58.00 1krx h GLU 116 Cb 0.66 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.88 1krx h GLU 116 CO 0.01 0.97 -0.06 0.00 -1.00 0.00 0.00 179.01 178.93 1krx h ARG 117 N 0.68 0.00 0.20 2.33 2.47 -1.64 -0.20 114.38 118.22 1krx h ARG 117 Ca 0.08 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 58.79 1krx h ARG 117 Cb 0.80 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.12 1krx h ARG 117 CO 0.07 0.06 -0.10 0.00 0.56 0.00 0.00 179.97 180.56 1krx h ALA 118 N 1.94 -0.27 -0.04 0.04 0.00 -1.20 -2.32 119.26 117.41 1krx h ALA 118 Ca -0.00 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.62 1krx h ALA 118 Cb 0.20 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1krx h ALA 118 CO 0.01 -0.35 -0.34 0.82 0.00 0.00 0.00 179.25 179.38 1krx h ILE 119 N -0.86 1.26 -0.18 0.00 2.04 -1.40 -3.05 117.51 115.32 1krx h ILE 119 Ca -0.03 -1.24 -0.04 0.00 1.00 0.00 0.00 64.86 64.55 1krx h ILE 119 Cb 0.51 1.62 -0.01 0.00 -0.74 0.00 0.00 36.82 38.21 1krx h ILE 119 CO 0.04 0.36 -0.03 0.28 0.00 0.00 0.00 178.15 178.81 1krx h SER 120 N 0.07 0.34 -0.14 1.72 0.02 -1.09 -2.21 113.55 112.25 1krx h SER 120 Ca 0.01 -0.35 0.04 0.00 -0.84 0.00 0.00 61.79 60.65 1krx h SER 120 Cb 0.64 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 63.08 1krx h SER 120 CO 0.05 0.61 0.14 0.45 -1.14 0.00 0.00 176.83 176.94 1krx h HIS 121 N 0.07 0.00 0.06 3.45 3.86 -1.30 -2.81 115.15 118.48 1krx h HIS 121 Ca 0.05 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.26 1krx h HIS 121 Cb 0.45 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.92 1krx h HIS 121 CO 0.05 0.00 -0.03 1.88 0.86 0.00 0.00 177.93 180.69 1krx h TYR 122 N 0.00 -0.07 -2.52 2.45 0.05 -1.47 -3.47 116.97 111.93 1krx h TYR 122 Ca 0.07 -0.00 -0.17 0.00 0.05 0.00 0.00 58.73 58.68 1krx h TYR 122 Cb 0.35 0.02 0.07 0.00 1.01 0.00 0.00 36.73 38.19 1krx h TYR 122 CO 0.00 0.19 0.12 0.00 -1.05 0.00 0.00 178.16 177.41 1krx n GLN 123 N -4.80 -1.10 0.00 4.88 10.64 -0.85 -5.14 117.38 121.01 1krx n GLN 123 Ca -0.03 -0.77 0.00 0.00 -1.83 0.00 0.00 57.00 54.37 1krx n GLN 123 Cb 0.14 -0.59 0.00 0.00 -0.86 0.00 0.00 30.24 28.93 1krx n GLN 123 CO 0.00 0.00 0.00 -1.91 -1.83 0.00 0.00 177.06 173.32