#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 4.13 0.00 0.03 1.11 -1.26 -4.91 119.66 118.76 1krx s GLN 2 Ca 0.00 1.52 0.02 0.00 0.01 0.00 0.00 55.36 56.91 1krx s GLN 2 Cb 0.00 -2.52 0.11 0.00 -1.01 0.00 0.00 33.01 29.59 1krx s GLN 2 CO 0.00 -0.18 0.81 2.89 0.01 0.00 0.00 175.29 178.82 1krx n ARG 3 N -0.13 0.73 -2.05 2.91 1.85 -1.26 -4.89 116.66 113.82 1krx n ARG 3 Ca 0.05 0.00 -0.00 0.00 -1.00 0.00 0.00 57.85 56.90 1krx n ARG 3 Cb 0.50 -1.04 0.00 0.00 -1.05 0.00 0.00 32.46 30.87 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 0.25 -3.28 3.31 2.89 0.00 -1.26 -4.56 105.19 102.54 1krx n GLY 4 Ca 0.01 0.11 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.82 3.44 -0.19 -0.61 1.09 -1.26 -1.99 121.20 120.85 1krx s ILE 5 Ca 0.01 -0.52 -0.07 0.00 -1.10 0.00 0.00 60.65 58.97 1krx s ILE 5 Cb -0.00 -2.59 -0.04 0.00 -1.06 0.00 0.00 42.46 38.77 1krx s ILE 5 CO 0.35 0.38 0.05 0.54 -0.10 0.00 0.00 174.94 176.16 1krx s VAL 6 N 1.48 4.54 0.01 2.92 0.11 0.35 -0.77 120.40 129.04 1krx s VAL 6 Ca 0.05 -0.12 0.06 0.00 -2.93 0.00 0.00 61.98 59.04 1krx s VAL 6 Cb -0.15 -3.05 -0.03 0.00 -1.53 0.00 0.00 36.38 31.62 1krx s VAL 6 CO -0.03 0.44 -0.16 0.26 -3.33 0.00 0.00 175.10 172.28 1krx s TRP 7 N 0.63 2.62 0.01 1.54 0.52 -0.99 -1.62 118.94 121.65 1krx s TRP 7 Ca 0.02 -0.22 0.01 0.00 0.02 0.00 0.00 56.10 55.94 1krx s TRP 7 Cb -0.13 -1.52 -0.01 0.00 -1.15 0.00 0.00 33.47 30.66 1krx s TRP 7 CO 0.02 0.24 -0.05 0.08 0.02 0.00 0.00 176.95 177.25 1krx s VAL 8 N -0.88 0.37 -0.26 4.03 1.01 0.92 0.13 120.40 125.72 1krx s VAL 8 Ca 0.14 -0.49 -0.02 0.00 0.00 0.00 0.00 61.98 61.61 1krx s VAL 8 Cb -0.11 -0.37 0.08 0.00 0.00 0.00 0.00 36.38 35.99 1krx s VAL 8 CO 0.04 -0.09 0.07 -0.69 0.00 0.00 0.00 175.10 174.43 1krx s VAL 9 N -0.57 0.68 0.00 2.92 1.01 0.43 0.45 120.40 125.32 1krx s VAL 9 Ca -0.03 -0.99 0.00 0.00 0.00 0.00 0.00 61.98 60.96 1krx s VAL 9 Cb -0.05 -1.35 0.00 0.00 0.00 0.00 0.00 36.38 34.98 1krx s VAL 9 CO -0.00 -0.46 0.00 -0.67 0.00 0.00 0.00 175.10 173.97 1krx n ASP 10 N 4.96 0.00 0.00 3.32 -0.08 -1.09 0.37 116.55 124.02 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 0.44 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.90 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 2.03 -1.26 -4.03 116.55 114.96 1krx n ASP 11 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1krx n ASP 11 Cb 0.00 -0.14 0.00 0.00 -0.72 0.00 0.00 41.12 40.26 1krx n ASP 11 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1krx n ASP 12 N 0.21 0.00 -0.24 1.67 2.03 -1.25 -3.61 116.55 115.35 1krx n ASP 12 Ca 0.00 0.00 0.13 0.00 0.52 0.00 0.00 54.79 55.44 1krx n ASP 12 Cb 0.00 0.00 0.26 0.00 -0.72 0.00 0.00 41.12 40.66 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 5.40 -0.01 0.08 1.67 2.88 -1.26 0.47 113.62 122.85 1krx n SER 13 Ca 0.00 1.19 -0.05 0.00 -1.33 0.00 0.00 58.87 58.68 1krx n SER 13 Cb 0.00 -0.47 -0.03 0.00 -0.75 0.00 0.00 64.21 62.97 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 -0.39 0.43 -3.46 0.02 -1.89 0.17 113.55 108.43 1krx h SER 14 Ca 0.47 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 61.45 1krx h SER 14 Cb 1.04 0.13 -0.00 0.00 0.14 0.00 0.00 62.40 63.71 1krx h SER 14 CO -0.63 -0.18 -0.01 0.40 -1.14 0.00 0.00 176.83 175.27 1krx h ILE 15 N -0.27 0.05 0.43 3.27 1.08 -1.13 -3.10 117.51 117.84 1krx h ILE 15 Ca -0.02 -0.24 -0.02 0.00 -0.39 0.00 0.00 64.86 64.19 1krx h ILE 15 Cb 0.24 1.23 0.00 0.00 -3.07 0.00 0.00 36.82 35.22 1krx h ILE 15 CO -0.02 0.01 -0.20 -0.09 -0.69 0.00 0.00 178.15 177.15 1krx h ARG 16 N 0.00 -0.55 -0.82 2.37 2.43 0.67 -2.18 114.38 116.30 1krx h ARG 16 Ca -0.00 0.04 0.17 0.00 -0.81 0.00 0.00 59.98 59.38 1krx h ARG 16 Cb 0.23 0.13 -0.11 0.00 -0.42 0.00 0.00 29.97 29.80 1krx h ARG 16 CO 0.00 -0.37 0.34 2.35 -1.51 0.00 0.00 179.97 180.79 1krx h TRP 17 N -1.02 0.58 0.64 2.20 7.01 -0.64 1.09 115.95 125.82 1krx h TRP 17 Ca -0.06 0.04 -0.03 0.00 2.11 0.00 0.00 58.89 60.95 1krx h TRP 17 Cb 0.44 -0.13 0.01 0.00 -2.10 0.00 0.00 29.16 27.37 1krx h TRP 17 CO 0.02 0.04 -0.31 0.28 -2.79 0.00 0.00 178.44 175.68 1krx h VAL 18 N 0.45 0.00 0.00 2.65 2.07 -1.63 -3.13 116.25 116.66 1krx h VAL 18 Ca 0.47 -0.26 -0.01 0.00 0.82 0.00 0.00 66.70 67.72 1krx h VAL 18 Cb 0.77 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.54 1krx h VAL 18 CO -0.44 0.00 -0.04 0.25 0.02 0.00 0.00 177.57 177.36 1krx h LEU 19 N -1.12 0.00 0.44 2.57 5.85 -1.15 -2.94 115.31 118.96 1krx h LEU 19 Ca -0.09 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.61 1krx h LEU 19 Cb 0.66 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.70 1krx h LEU 19 CO 0.14 0.04 -0.21 1.05 -0.34 0.00 0.00 178.44 179.12 1krx h GLU 20 N 0.00 -0.57 0.69 1.25 4.11 0.12 -2.20 114.58 117.98 1krx h GLU 20 Ca -0.00 0.04 -0.03 0.00 0.07 0.00 0.00 59.36 59.43 1krx h GLU 20 Cb 0.61 0.13 0.01 0.00 0.50 0.00 0.00 28.75 30.00 1krx h GLU 20 CO 0.01 -0.27 -0.33 0.00 0.07 0.00 0.00 179.01 178.49 1krx h ARG 21 N -0.97 -0.89 -0.85 1.06 2.47 -1.61 -1.70 114.38 111.89 1krx h ARG 21 Ca -0.06 0.06 0.16 0.00 -1.26 0.00 0.00 59.98 58.88 1krx h ARG 21 Cb 0.57 0.20 -0.10 0.00 -1.65 0.00 0.00 29.97 28.99 1krx h ARG 21 CO 0.10 -0.58 0.42 0.00 0.56 0.00 0.00 179.97 180.47 1krx h ALA 22 N -1.15 1.29 0.00 0.04 0.00 -1.67 0.26 119.26 118.03 1krx h ALA 22 Ca -0.09 0.10 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 1krx h ALA 22 Cb 0.73 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 1krx h ALA 22 CO 0.16 -0.15 -0.34 1.25 0.00 0.00 0.00 179.25 180.16 1krx h LEU 23 N 0.57 0.00 -0.89 0.00 7.12 -1.43 -2.57 115.31 118.11 1krx h LEU 23 Ca 0.48 0.00 -0.11 0.00 0.13 0.00 0.00 57.88 58.38 1krx h LEU 23 Cb 0.73 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.85 1krx h LEU 23 CO -0.40 0.34 -0.32 0.00 -0.13 0.00 0.00 178.44 177.94 1krx h ALA 24 N 1.66 1.06 0.00 1.25 0.00 0.45 -2.15 119.26 121.52 1krx h ALA 24 Ca -0.00 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.51 1krx h ALA 24 Cb 0.79 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 1krx h ALA 24 CO 0.04 0.58 -0.11 0.78 0.00 0.00 0.00 179.25 180.55 1krx h GLY 25 N 1.07 0.00 2.00 0.00 0.00 -0.90 -0.46 103.07 104.79 1krx h GLY 25 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 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 1.89 1.00 0.00 3.60 0.00 -1.40 -3.47 119.26 120.89 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 0.25 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1krx h ALA 26 CO 0.01 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.67 1krx n GLY 27 N 0.84 1.59 3.33 0.00 0.00 -0.18 -5.11 105.19 105.66 1krx n GLY 27 Ca 0.04 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.87 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 1.66 -0.13 0.99 1.02 -1.17 -4.84 118.68 116.21 1krx s LEU 28 Ca 0.00 -1.59 -0.04 0.00 0.02 0.00 0.00 54.13 52.52 1krx s LEU 28 Cb 0.00 0.26 -0.03 0.00 0.02 0.00 0.00 46.19 46.44 1krx s LEU 28 CO 0.00 -0.92 0.02 -0.89 0.02 0.00 0.00 176.35 174.58 1krx s THR 29 N -3.60 4.43 -0.24 5.49 2.01 -0.84 -3.79 115.64 119.11 1krx s THR 29 Ca 0.36 -0.18 0.01 0.00 0.31 0.00 0.00 61.69 62.19 1krx s THR 29 Cb 0.04 -2.93 0.06 0.00 0.01 0.00 0.00 72.50 69.69 1krx s THR 29 CO 0.19 0.54 -0.07 0.00 -0.69 0.00 0.00 174.62 174.58 1krx s THR 31 N 1.33 3.75 0.14 0.00 -1.32 -0.64 -4.54 115.64 114.37 1krx s THR 31 Ca -0.06 -1.46 0.04 0.00 -1.21 0.00 0.00 61.69 59.00 1krx s THR 31 Cb -0.19 -2.91 -0.04 0.00 -1.51 0.00 0.00 72.50 67.85 1krx s THR 31 CO -0.06 -0.15 -0.10 0.42 -2.21 0.00 0.00 174.62 172.52 1krx s THR 32 N -1.81 1.15 0.29 5.08 -4.23 -1.25 -0.06 115.64 114.81 1krx s THR 32 Ca 0.28 -2.01 0.03 0.00 -1.18 0.00 0.00 61.69 58.81 1krx s THR 32 Cb -0.09 -1.79 -0.04 0.00 1.34 0.00 0.00 72.50 71.92 1krx s THR 32 CO 0.19 -0.72 0.15 -0.36 -0.54 0.00 0.00 174.62 173.34 1krx s PHE 33 N -3.20 1.57 0.04 3.99 0.40 0.17 -4.92 117.98 116.03 1krx s PHE 33 Ca 0.15 -1.34 -0.32 0.00 -0.60 0.00 0.00 56.93 54.83 1krx s PHE 33 Cb 0.02 -0.85 -0.17 0.00 0.51 0.00 0.00 43.02 42.53 1krx s PHE 33 CO 0.00 -0.50 1.38 1.05 0.70 0.00 0.00 175.22 177.85 1krx h GLU 34 N 2.26 -1.09 0.00 0.44 -0.00 -1.93 -2.89 114.58 111.36 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 0.25 0.00 0.00 -0.00 0.00 0.00 28.75 30.25 1krx h GLU 34 CO 0.53 -0.73 0.00 0.09 -0.00 0.00 0.00 179.01 178.90 1krx n ASN 35 N -5.30 -0.61 0.20 3.06 4.13 -1.26 -3.70 115.26 111.77 1krx n ASN 35 Ca -0.14 0.19 0.00 0.00 1.68 0.00 0.00 54.58 56.30 1krx n ASN 35 Cb 0.45 0.80 0.00 0.00 -1.54 0.00 0.00 39.78 39.48 1krx n ASN 35 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1krx n GLY 36 N -0.10 -1.75 0.41 7.41 0.00 -1.26 -2.34 105.19 107.56 1krx n GLY 36 Ca 0.00 0.36 0.23 0.00 0.00 0.00 0.00 46.02 46.61 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 0.62 1.61 -0.26 -1.98 -1.42 115.58 114.15 1krx h ASN 37 Ca 0.00 0.00 -0.03 0.00 -0.56 0.00 0.00 56.30 55.71 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 -0.30 -0.08 -1.06 0.00 0.00 177.43 175.99 1krx h GLU 38 N 0.00 -0.81 -0.95 0.81 4.57 -1.98 -2.71 114.58 113.52 1krx h GLU 38 Ca 0.28 0.06 0.08 0.00 -1.18 0.00 0.00 59.36 58.59 1krx h GLU 38 Cb 1.29 0.18 -0.07 0.00 -0.16 0.00 0.00 28.75 29.99 1krx h GLU 38 CO -0.00 -0.50 0.60 0.28 -1.18 0.00 0.00 179.01 178.21 1krx h VAL 39 N -0.96 1.03 -0.87 0.32 2.07 -1.64 -1.81 116.25 114.39 1krx h VAL 39 Ca -0.09 -0.37 0.18 0.00 0.82 0.00 0.00 66.70 67.25 1krx h VAL 39 Cb 0.68 -0.13 -0.11 0.00 -1.52 0.00 0.00 31.29 30.22 1krx h VAL 39 CO 0.14 0.19 0.42 -0.07 0.02 0.00 0.00 177.57 178.28 1krx h LEU 40 N 1.07 0.44 -0.21 2.57 3.38 -1.30 1.09 115.31 122.36 1krx h LEU 40 Ca 0.43 0.12 -0.01 0.00 0.09 0.00 0.00 57.88 58.50 1krx h LEU 40 Cb 0.24 0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.04 1krx h LEU 40 CO -0.20 0.12 0.08 0.00 0.09 0.00 0.00 178.44 178.53 1krx h ALA 41 N 1.63 0.27 -0.41 1.53 0.00 -1.01 -2.66 119.26 118.60 1krx h ALA 41 Ca 0.51 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 55.16 1krx h ALA 41 Cb 0.84 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1krx h ALA 41 CO -0.44 -0.13 -0.27 0.00 0.00 0.00 0.00 179.25 178.42 1krx h ALA 42 N 0.91 0.59 -0.07 0.00 0.00 -0.92 -2.94 119.26 116.83 1krx h ALA 42 Ca 0.07 -0.41 0.02 0.00 0.00 0.00 0.00 54.91 54.59 1krx h ALA 42 Cb 0.20 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.85 1krx h ALA 42 CO -0.00 0.61 0.06 -0.07 0.00 0.00 0.00 179.25 179.85 1krx h LEU 43 N 0.73 0.00 -2.50 0.00 3.38 0.12 -1.19 115.31 115.86 1krx h LEU 43 Ca 0.08 0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.06 1krx h LEU 43 Cb 0.85 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.60 1krx h LEU 43 CO 0.07 0.00 0.16 0.00 0.09 0.00 0.00 178.44 178.76 1krx h ALA 44 N 1.93 1.25 0.00 1.53 0.00 -1.28 -1.44 119.26 121.25 1krx h ALA 44 Ca 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1krx h ALA 44 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1krx h ALA 44 CO -0.00 -0.17 0.00 0.43 0.00 0.00 0.00 179.25 179.51 1krx n SER 45 N -3.11 0.92 -3.55 0.00 7.64 -0.49 -5.07 113.62 109.96 1krx n SER 45 Ca -0.02 -1.11 -0.11 0.00 1.01 0.00 0.00 58.87 58.64 1krx n SER 45 Cb 0.23 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.39 1krx n SER 45 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1krx s LYS 46 N -0.11 1.15 -0.13 1.43 2.36 -0.54 -5.15 119.74 118.74 1krx s LYS 46 Ca 0.00 -0.57 -0.04 0.00 -2.55 0.00 0.00 55.97 52.82 1krx s LYS 46 Cb 0.00 0.52 0.05 0.00 -1.05 0.00 0.00 37.83 37.35 1krx s LYS 46 CO 0.00 -0.47 0.07 0.99 1.55 0.00 0.00 175.35 177.50 1krx s THR 47 N -3.64 -0.03 0.53 3.43 2.01 -1.26 -4.07 115.64 112.62 1krx s THR 47 Ca 0.01 -0.02 -0.17 0.00 0.31 0.00 0.00 61.69 61.82 1krx s THR 47 Cb 0.00 -0.49 -0.07 0.00 0.01 0.00 0.00 72.50 71.96 1krx s THR 47 CO -0.11 -0.13 1.01 -2.16 -0.69 0.00 0.00 174.62 172.54 1krx s PRO 48 N 2.12 3.73 0.35 4.92 0.04 -1.26 -4.95 135.00 139.94 1krx s PRO 48 Ca 0.03 1.10 0.18 0.00 0.04 0.00 0.00 61.00 62.34 1krx s PRO 48 Cb -0.15 -2.10 0.54 0.00 0.04 0.00 0.00 34.50 32.83 1krx s PRO 48 CO -0.07 -0.47 1.67 -0.44 0.04 0.00 0.00 177.00 177.73 1krx h ASP 49 N 0.88 0.00 -2.17 6.66 3.32 -1.32 -3.41 116.42 120.39 1krx h ASP 49 Ca -0.47 0.00 -0.39 0.00 0.02 0.00 0.00 57.03 56.19 1krx h ASP 49 Cb 1.20 0.00 -0.34 0.00 0.22 0.00 0.00 39.33 40.42 1krx h ASP 49 CO 0.60 0.42 -0.69 0.54 -1.72 0.00 0.00 179.24 178.39 1krx s VAL 50 N -3.46 -0.29 0.33 -1.35 0.11 -1.16 -4.75 120.40 109.84 1krx s VAL 50 Ca 0.01 -0.86 -0.13 0.00 -2.93 0.00 0.00 61.98 58.07 1krx s VAL 50 Cb 0.10 -0.88 -0.08 0.00 -1.53 0.00 0.00 36.38 34.00 1krx s VAL 50 CO 0.70 -0.60 0.72 -0.22 -3.33 0.00 0.00 175.10 172.38 1krx s LEU 51 N 1.81 4.02 -0.16 2.54 2.96 -0.69 -2.34 118.68 126.83 1krx s LEU 51 Ca 0.13 1.20 -0.02 0.00 -0.22 0.00 0.00 54.13 55.22 1krx s LEU 51 Cb -0.16 -4.01 0.05 0.00 0.50 0.00 0.00 46.19 42.56 1krx s LEU 51 CO -0.17 -0.24 -0.00 -0.76 -1.32 0.00 0.00 176.35 173.86 1krx s LEU 52 N -3.18 1.19 0.11 -0.68 1.43 0.36 0.12 118.68 118.03 1krx s LEU 52 Ca 0.53 -0.59 0.08 0.00 -1.03 0.00 0.00 54.13 53.11 1krx s LEU 52 Cb -0.10 -0.66 -0.04 0.00 0.03 0.00 0.00 46.19 45.42 1krx s LEU 52 CO 0.21 -0.24 -0.13 -0.44 0.23 0.00 0.00 176.35 175.98 1krx s SER 53 N 1.81 4.21 0.92 2.29 0.01 0.45 0.16 113.70 123.55 1krx s SER 53 Ca 0.01 -0.45 -0.14 0.00 1.31 0.00 0.00 55.95 56.68 1krx s SER 53 Cb -0.15 -0.73 0.15 0.00 0.21 0.00 0.00 66.02 65.50 1krx s SER 53 CO -0.07 0.18 1.22 -0.62 0.41 0.00 0.00 173.24 174.35 1krx s ASP 54 N -2.18 3.52 -0.43 2.44 2.15 0.16 -2.37 116.67 119.96 1krx s ASP 54 Ca 0.20 0.62 0.06 0.00 0.43 0.00 0.00 52.55 53.87 1krx s ASP 54 Cb -0.11 -0.95 0.22 0.00 -0.30 0.00 0.00 42.92 41.77 1krx s ASP 54 CO 0.12 -2.51 0.54 0.00 -0.17 0.00 0.00 175.17 173.15 1krx n ILE 55 N -3.69 -0.69 0.00 4.11 3.06 -1.26 -4.76 119.36 116.13 1krx n ILE 55 Ca 0.11 -3.13 0.00 0.00 -2.50 0.00 0.00 62.75 57.23 1krx n ILE 55 Cb 0.60 -1.03 0.00 0.00 0.54 0.00 0.00 39.64 39.74 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 2.07 0.00 0.15 9.51 0.63 -0.93 -4.34 116.66 123.75 1krx n ARG 56 Ca 0.22 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.15 1krx n ARG 56 Cb 0.53 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.44 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 -0.11 -0.14 1.56 0.14 -4.99 117.12 113.58 1krx n MET 57 Ca 0.00 0.00 -0.13 0.00 -0.27 0.00 0.00 57.70 57.30 1krx n MET 57 Cb 0.00 0.00 0.13 0.00 2.15 0.00 0.00 33.22 35.50 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 -3.11 -3.18 0.00 2.12 -0.04 -0.97 -4.83 135.00 124.99 1krx n PRO 58 Ca 0.00 -0.64 0.00 0.00 -0.04 0.00 0.00 63.50 62.82 1krx n PRO 58 Cb 0.00 -0.85 0.00 0.00 -0.04 0.00 0.00 33.50 32.61 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 -2.53 -2.81 2.44 0.55 0.00 -1.26 -2.70 105.19 98.88 1krx n GLY 59 Ca 0.06 0.22 -0.17 0.00 0.00 0.00 0.00 46.02 46.13 1krx n GLY 59 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1krx n MET 60 N -1.95 1.84 0.00 1.61 2.81 -1.26 -4.79 117.12 115.38 1krx n MET 60 Ca 0.00 -1.18 0.00 0.00 -1.81 0.00 0.00 57.70 54.71 1krx n MET 60 Cb 0.00 -2.23 0.00 0.00 -0.71 0.00 0.00 33.22 30.28 1krx n MET 60 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1krx n ASP 61 N 3.61 0.00 0.00 7.83 8.00 -1.10 -1.49 116.55 133.39 1krx n ASP 61 Ca 0.39 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.89 1krx n ASP 61 Cb 0.29 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.39 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 0.00 0.40 0.44 0.00 -1.26 0.23 105.19 105.00 1krx n GLY 62 Ca 0.00 0.00 0.21 0.00 0.00 0.00 0.00 46.02 46.23 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 -1.66 0.99 4.07 -1.57 0.87 115.31 118.01 1krx h LEU 63 Ca 0.00 0.00 0.04 0.00 0.08 0.00 0.00 57.88 58.00 1krx h LEU 63 Cb 0.18 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.90 1krx h LEU 63 CO 0.00 0.00 0.29 0.00 -1.08 0.00 0.00 178.44 177.65 1krx h ALA 64 N 1.39 1.85 -0.76 1.53 0.00 -1.84 -1.03 119.26 120.40 1krx h ALA 64 Ca 0.21 -0.02 0.16 0.00 0.00 0.00 0.00 54.91 55.26 1krx h ALA 64 Cb 1.24 -0.12 -0.10 0.00 0.00 0.00 0.00 17.79 18.81 1krx h ALA 64 CO -0.00 0.09 0.27 1.25 0.00 0.00 0.00 179.25 180.86 1krx h LEU 65 N 0.44 0.20 -0.76 0.00 6.46 0.47 0.29 115.31 122.41 1krx h LEU 65 Ca 0.18 0.13 -0.00 0.00 -0.12 0.00 0.00 57.88 58.06 1krx h LEU 65 Cb 0.16 0.13 -0.04 0.00 -0.73 0.00 0.00 40.66 40.18 1krx h LEU 65 CO -0.04 0.04 0.47 -0.07 -0.62 0.00 0.00 178.44 178.22 1krx h LEU 66 N 0.38 0.90 -0.49 2.25 -0.00 -1.31 -2.50 115.31 114.55 1krx h LEU 66 Ca 0.43 -0.05 0.05 0.00 -0.00 0.00 0.00 57.88 58.31 1krx h LEU 66 Cb 0.70 -0.23 -0.08 0.00 -0.00 0.00 0.00 40.66 41.05 1krx h LEU 66 CO -0.45 0.69 -0.53 0.50 -0.00 0.00 0.00 178.44 178.65 1krx h LYS 67 N 1.04 -0.29 -0.73 1.13 3.64 -0.31 0.92 116.57 121.96 1krx h LYS 67 Ca 0.27 0.02 0.03 0.00 -1.27 0.00 0.00 60.65 59.70 1krx h LYS 67 Cb -0.06 0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 31.79 1krx h LYS 67 CO -0.05 -0.19 0.48 1.96 -2.27 0.00 0.00 179.45 179.38 1krx h GLN 68 N -0.30 0.90 -0.54 1.90 7.50 -1.36 0.17 115.11 123.37 1krx h GLN 68 Ca 0.08 -0.05 -0.04 0.00 0.50 0.00 0.00 58.65 59.13 1krx h GLN 68 Cb 0.52 -0.20 -0.02 0.00 0.05 0.00 0.00 27.48 27.83 1krx h GLN 68 CO -0.62 0.59 0.16 0.82 -1.50 0.00 0.00 178.83 178.29 1krx h ILE 69 N 0.92 1.24 0.00 2.54 1.08 -0.31 0.41 117.51 123.38 1krx h ILE 69 Ca 0.28 -0.81 -0.07 0.00 -0.39 0.00 0.00 64.86 63.87 1krx h ILE 69 Cb -0.00 0.74 -0.01 0.00 -3.07 0.00 0.00 36.82 34.48 1krx h ILE 69 CO -0.08 0.30 -0.36 0.07 -0.69 0.00 0.00 178.15 177.40 1krx h LYS 70 N 0.75 0.00 0.17 2.37 2.10 0.14 -0.94 116.57 121.16 1krx h LYS 70 Ca 0.17 0.00 -0.35 0.00 -2.00 0.00 0.00 60.65 58.47 1krx h LYS 70 Cb 0.29 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.62 1krx h LYS 70 CO -0.00 0.36 -1.78 0.37 -2.00 0.00 0.00 179.45 176.39 1krx h GLN 71 N 0.00 0.36 0.00 0.07 -0.00 -0.36 -3.42 115.11 111.75 1krx h GLN 71 Ca -0.00 -0.61 0.00 0.00 -0.00 0.00 0.00 58.65 58.04 1krx h GLN 71 Cb 1.11 0.23 0.00 0.00 0.00 0.00 0.00 27.48 28.81 1krx h GLN 71 CO 0.05 1.27 -0.31 0.00 0.00 0.00 0.00 178.83 179.84 1krx h ARG 72 N 0.10 0.00 -6.57 1.69 2.47 -0.27 -3.47 114.38 108.33 1krx h ARG 72 Ca -0.35 0.00 -0.52 0.00 -1.26 0.00 0.00 59.98 57.85 1krx h ARG 72 Cb 2.08 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 30.38 1krx h ARG 72 CO 0.16 0.00 0.30 -1.01 0.56 0.00 0.00 179.97 179.98 1krx s HIS 73 N -1.81 3.86 0.00 3.04 0.09 -0.36 -5.01 115.29 115.11 1krx s HIS 73 Ca -0.09 1.75 -0.02 0.00 -0.00 0.00 0.00 55.06 56.71 1krx s HIS 73 Cb 0.01 -2.95 -0.01 0.00 -0.00 0.00 0.00 32.58 29.63 1krx s HIS 73 CO 0.13 0.34 1.02 -1.35 -0.00 0.00 0.00 174.74 174.88 1krx h PRO 74 N 5.00 -0.03 -0.24 8.40 0.11 -1.87 -3.38 132.00 140.00 1krx h PRO 74 Ca -0.44 0.00 -0.21 0.00 0.11 0.00 0.00 66.00 65.46 1krx h PRO 74 Cb 1.21 0.01 -0.34 0.00 0.11 0.00 0.00 31.00 31.99 1krx h PRO 74 CO 0.70 -0.02 -0.91 -1.33 -0.21 0.00 0.00 178.00 176.23 1krx n MET 75 N -2.56 1.20 -1.58 1.05 2.81 -1.25 -4.76 117.12 112.02 1krx n MET 75 Ca -0.00 -2.65 -0.40 0.00 -1.81 0.00 0.00 57.70 52.84 1krx n MET 75 Cb 0.02 -0.79 -0.03 0.00 -0.71 0.00 0.00 33.22 31.70 1krx n MET 75 CO 0.00 0.00 0.00 -0.11 1.51 0.00 0.00 175.97 177.37 1krx n LEU 76 N -0.49 2.84 -4.66 4.03 -0.00 -1.26 -4.56 117.00 112.89 1krx n LEU 76 Ca 0.00 -0.12 -0.45 0.00 -0.00 0.00 0.00 56.01 55.45 1krx n LEU 76 Cb 0.88 -1.57 -0.02 0.00 -0.00 0.00 0.00 43.42 42.71 1krx n LEU 76 CO -0.01 -1.09 0.93 -0.81 -0.00 0.00 0.00 177.39 176.42 1krx n PRO 77 N 8.88 1.93 -4.15 1.96 -0.04 -1.22 -4.38 135.00 137.98 1krx n PRO 77 Ca 0.33 0.68 -0.15 0.00 -0.04 0.00 0.00 63.50 64.32 1krx n PRO 77 Cb 0.49 -2.29 -0.11 0.00 -0.04 0.00 0.00 33.50 31.55 1krx n PRO 77 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1krx s VAL 78 N -0.35 0.91 -0.11 0.52 1.01 -1.26 -1.70 120.40 119.42 1krx s VAL 78 Ca 0.65 -1.40 -0.01 0.00 0.00 0.00 0.00 61.98 61.22 1krx s VAL 78 Cb -0.65 -1.10 0.03 0.00 0.00 0.00 0.00 36.38 34.66 1krx s VAL 78 CO 0.53 -0.41 -0.03 -0.63 0.00 0.00 0.00 175.10 174.56 1krx s ILE 79 N -1.82 0.75 0.05 2.22 1.01 0.33 -0.54 121.20 123.19 1krx s ILE 79 Ca -0.00 -0.19 -0.12 0.00 0.00 0.00 0.00 60.65 60.33 1krx s ILE 79 Cb -0.07 -0.88 -0.06 0.00 0.01 0.00 0.00 42.46 41.47 1krx s ILE 79 CO 0.01 0.25 0.40 -0.63 0.00 0.00 0.00 174.94 174.97 1krx s ILE 80 N 1.81 5.07 -0.15 2.92 -1.09 -1.15 0.17 121.20 128.78 1krx s ILE 80 Ca 0.04 0.61 0.26 0.00 -2.23 0.00 0.00 60.65 59.33 1krx s ILE 80 Cb -0.13 -3.67 0.33 0.00 -1.58 0.00 0.00 42.46 37.41 1krx s ILE 80 CO -0.07 0.41 1.76 0.00 -1.23 0.00 0.00 174.94 175.81 1krx h MET 81 N 4.13 0.00 -3.80 2.79 -0.00 -1.59 0.57 114.93 117.03 1krx h MET 81 Ca -0.50 0.00 -0.09 0.00 -0.00 0.00 0.00 59.70 59.11 1krx h MET 81 Cb 1.20 0.00 -0.14 0.00 -0.00 0.00 0.00 31.60 32.67 1krx h MET 81 CO 0.64 0.07 -0.34 0.99 -0.00 0.00 0.00 176.91 178.27 1krx s THR 82 N -3.41 0.12 -0.42 -0.10 2.01 -0.99 -0.69 115.64 112.17 1krx s THR 82 Ca 0.04 -1.18 0.11 0.00 0.31 0.00 0.00 61.69 60.96 1krx s THR 82 Cb 0.07 -1.44 0.37 0.00 0.01 0.00 0.00 72.50 71.51 1krx s THR 82 CO 0.63 -0.54 0.85 0.00 -0.69 0.00 0.00 174.62 174.86 1krx n ALA 83 N -0.11 3.12 -2.95 7.40 0.00 -1.26 -4.81 120.51 121.89 1krx n ALA 83 Ca -0.13 -3.76 -0.24 0.00 0.00 0.00 0.00 53.44 49.31 1krx n ALA 83 Cb 0.63 -0.85 0.08 0.00 0.00 0.00 0.00 19.45 19.30 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 0.04 -2.42 -4.80 0.00 1.44 -1.26 -4.76 115.22 103.46 1krx n HIS 84 Ca 0.25 -2.07 0.00 0.00 -2.01 0.00 0.00 57.72 53.89 1krx n HIS 84 Cb 0.62 -0.60 0.00 0.00 0.12 0.00 0.00 29.99 30.13 1krx n HIS 84 CO 0.00 0.00 0.00 0.45 -2.81 0.00 0.00 176.34 173.98 1krx n SER 85 N -2.44 -1.35 -4.46 4.39 2.88 -1.26 -4.18 113.62 107.20 1krx n SER 85 Ca 0.17 0.00 -0.18 0.00 -1.33 0.00 0.00 58.87 57.53 1krx n SER 85 Cb 0.61 0.00 -0.12 0.00 -0.75 0.00 0.00 64.21 63.95 1krx n SER 85 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1krx n ASP 86 N -2.33 1.32 0.25 -3.46 9.92 -1.26 -4.70 116.55 116.29 1krx n ASP 86 Ca 0.00 -2.50 0.17 0.00 -0.53 0.00 0.00 54.79 51.93 1krx n ASP 86 Cb 0.00 -1.60 0.77 0.00 -0.64 0.00 0.00 41.12 39.65 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 22.05 0.00 -0.56 0.64 6.46 -1.86 -2.73 115.31 139.31 1krx h LEU 87 Ca 0.03 0.00 0.11 0.00 -0.12 0.00 0.00 57.88 57.91 1krx h LEU 87 Cb 0.96 0.00 -0.11 0.00 -0.73 0.00 0.00 40.66 40.79 1krx h LEU 87 CO 1.12 0.00 -0.18 -2.24 -0.62 0.00 0.00 178.44 176.53 1krx h ASP 88 N 0.00 -0.64 0.00 1.25 3.04 -1.95 0.19 116.42 118.31 1krx h ASP 88 Ca 0.07 0.18 0.00 0.00 -3.24 0.00 0.00 57.03 54.04 1krx h ASP 88 Cb 0.85 0.39 0.00 0.00 -1.04 0.00 0.00 39.33 39.53 1krx h ASP 88 CO -0.00 -0.22 0.19 0.00 -2.04 0.00 0.00 179.24 177.17 1krx h ALA 89 N 1.45 1.19 -0.21 4.15 0.00 -1.84 -0.24 119.26 123.75 1krx h ALA 89 Ca 0.26 0.00 -0.14 0.00 0.00 0.00 0.00 54.91 55.03 1krx h ALA 89 Cb 0.45 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1krx h ALA 89 CO -0.59 -0.19 -0.47 0.00 0.00 0.00 0.00 179.25 178.00 1krx h ALA 90 N 1.62 0.79 -0.46 0.00 0.00 -0.82 -3.04 119.26 117.35 1krx h ALA 90 Ca 0.00 -0.47 -0.11 0.00 0.00 0.00 0.00 54.91 54.33 1krx h ALA 90 Cb 0.37 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1krx h ALA 90 CO 0.00 0.66 -0.14 0.28 0.00 0.00 0.00 179.25 180.06 1krx h VAL 91 N 0.44 1.26 0.00 0.00 2.07 -1.07 -2.02 116.25 116.93 1krx h VAL 91 Ca 0.03 -1.25 0.00 0.00 0.82 0.00 0.00 66.70 66.30 1krx h VAL 91 Cb 0.99 1.05 0.00 0.00 -1.52 0.00 0.00 31.29 31.81 1krx h VAL 91 CO 0.09 0.43 0.00 0.28 0.02 0.00 0.00 177.57 178.39 1krx h SER 92 N 0.78 0.00 0.15 0.57 0.02 -1.52 -2.70 113.55 110.85 1krx h SER 92 Ca 0.12 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.06 1krx h SER 92 Cb 0.66 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.20 1krx h SER 92 CO 0.05 0.00 -0.07 0.00 -1.14 0.00 0.00 176.83 175.66 1krx h ALA 93 N 2.01 -0.20 -0.73 3.77 0.00 -1.33 -2.34 119.26 120.43 1krx h ALA 93 Ca 0.00 -0.16 0.15 0.00 0.00 0.00 0.00 54.91 54.90 1krx h ALA 93 Cb 0.07 0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.89 1krx h ALA 93 CO 0.00 -0.22 0.49 1.88 0.00 0.00 0.00 179.25 181.41 1krx h TYR 94 N -0.99 0.42 0.02 0.00 0.05 -1.43 0.51 116.97 115.54 1krx h TYR 94 Ca -0.02 0.01 -0.23 0.00 0.05 0.00 0.00 58.73 58.54 1krx h TYR 94 Cb 0.39 -0.13 0.00 0.00 1.01 0.00 0.00 36.73 38.00 1krx h TYR 94 CO 0.06 0.16 -0.98 -0.56 -1.05 0.00 0.00 178.16 175.78 1krx h GLN 95 N 0.36 0.36 0.00 4.88 -0.00 -1.58 -3.19 115.11 115.94 1krx h GLN 95 Ca 0.36 -0.42 0.00 0.00 -0.00 0.00 0.00 58.65 58.59 1krx h GLN 95 Cb 0.90 0.13 0.00 0.00 -0.00 0.00 0.00 27.48 28.50 1krx h GLN 95 CO -0.10 1.11 0.00 -0.56 -0.00 0.00 0.00 178.83 179.27 1krx h GLN 96 N 0.19 0.00 0.00 0.06 -0.00 -0.48 -3.46 115.11 111.41 1krx h GLN 96 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.57 1krx h GLN 96 Cb 1.63 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 29.11 1krx h GLN 96 CO 0.17 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.41 1krx n GLY 97 N 0.90 0.62 3.54 0.06 0.00 0.07 -3.95 105.19 106.44 1krx n GLY 97 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.20 -0.06 4.61 0.00 0.16 -3.40 120.51 120.61 1krx n ALA 98 Ca 0.00 -0.37 -0.09 0.00 0.00 0.00 0.00 53.44 52.98 1krx n ALA 98 Cb 0.00 -2.00 -0.08 0.00 0.00 0.00 0.00 19.45 17.37 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 -0.89 -0.01 0.00 0.00 3.57 -1.10 -3.38 116.94 115.12 1krx h PHE 99 Ca -0.45 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.05 1krx h PHE 99 Cb 1.31 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.05 1krx h PHE 99 CO 0.40 0.63 0.00 -3.47 -2.23 0.00 0.00 178.31 173.64 1krx n ASP 100 N -4.68 0.00 -4.02 0.41 2.03 -1.13 -4.94 116.55 104.23 1krx n ASP 100 Ca -0.06 0.00 -0.29 0.00 0.52 0.00 0.00 54.79 54.96 1krx n ASP 100 Cb 0.31 0.00 -0.17 0.00 -0.72 0.00 0.00 41.12 40.54 1krx n ASP 100 CO 0.00 0.00 0.00 -0.31 -1.92 0.00 0.00 177.20 174.97 1krx s TYR 101 N -3.00 1.97 -0.10 -0.67 1.51 -1.26 -2.92 117.35 112.88 1krx s TYR 101 Ca 0.00 -1.02 -0.05 0.00 -1.01 0.00 0.00 57.07 55.00 1krx s TYR 101 Cb 0.00 -1.46 -0.04 0.00 -0.11 0.00 0.00 41.96 40.35 1krx s TYR 101 CO 0.00 -0.56 0.10 -1.17 -1.11 0.00 0.00 175.55 172.81 1krx s LEU 102 N 1.31 4.13 1.02 -1.29 2.96 0.20 -4.94 118.68 122.06 1krx s LEU 102 Ca 0.00 0.35 -0.14 0.00 -0.22 0.00 0.00 54.13 54.12 1krx s LEU 102 Cb -0.14 -2.04 0.11 0.00 0.50 0.00 0.00 46.19 44.62 1krx s LEU 102 CO -0.06 0.38 0.51 -0.81 -1.32 0.00 0.00 176.35 175.05 1krx n PRO 103 N 1.92 -0.95 -0.33 0.98 -0.04 -1.25 -2.34 135.00 133.00 1krx n PRO 103 Ca -0.19 -0.24 0.16 0.00 -0.04 0.00 0.00 63.50 63.19 1krx n PRO 103 Cb 0.54 -1.94 0.31 0.00 -0.04 0.00 0.00 33.50 32.37 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 -1.90 0.03 -6.45 0.54 1.63 -1.28 -3.41 116.57 105.73 1krx h LYS 104 Ca -0.48 -0.00 -0.51 0.00 -0.85 0.00 0.00 60.65 58.80 1krx h LYS 104 Cb 1.31 -0.01 0.23 0.00 -0.60 0.00 0.00 32.23 33.16 1krx h LYS 104 CO 0.38 0.02 -1.32 -2.30 -3.45 0.00 0.00 179.45 172.78 1krx n PRO 105 N -5.44 -0.47 0.00 1.90 -0.02 -1.26 -4.84 135.00 124.87 1krx n PRO 105 Ca 0.24 -0.12 0.00 0.00 -2.02 0.00 0.00 63.50 61.60 1krx n PRO 105 Cb 0.79 -1.48 0.00 0.00 -0.02 0.00 0.00 33.50 32.79 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 -3.48 0.00 -0.02 6.00 7.35 -1.26 -4.92 117.46 121.13 1krx n PHE 106 Ca 0.02 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.71 1krx n PHE 106 Cb 0.59 0.00 -0.00 0.00 0.35 0.00 0.00 39.48 40.42 1krx n PHE 106 CO 0.00 0.00 0.00 -0.40 -0.76 0.00 0.00 176.76 175.60 1krx n ASP 107 N 0.00 -0.04 0.05 -2.13 5.68 -1.26 -0.66 116.55 118.19 1krx n ASP 107 Ca 0.00 0.00 -0.13 0.00 -0.50 0.00 0.00 54.79 54.17 1krx n ASP 107 Cb 0.00 -0.21 -0.09 0.00 -1.14 0.00 0.00 41.12 39.68 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 -0.00 1.09 -0.26 2.12 5.03 -1.96 0.86 117.51 124.39 1krx h ILE 108 Ca 0.00 -0.85 0.06 0.00 -0.12 0.00 0.00 64.86 63.94 1krx h ILE 108 Cb 0.00 1.63 -0.08 0.00 -3.03 0.00 0.00 36.82 35.34 1krx h ILE 108 CO 0.00 0.20 -0.38 -2.24 -0.68 0.00 0.00 178.15 175.05 1krx h ASP 109 N -0.55 -1.23 0.76 1.72 2.03 -1.98 0.91 116.42 118.08 1krx h ASP 109 Ca -0.01 0.18 -0.18 0.00 -0.73 0.00 0.00 57.03 56.28 1krx h ASP 109 Cb 0.44 0.53 -0.02 0.00 -0.83 0.00 0.00 39.33 39.45 1krx h ASP 109 CO 0.02 -0.38 -0.86 -0.33 -1.03 0.00 0.00 179.24 176.67 1krx h GLU 110 N -0.38 0.06 0.00 4.15 4.39 -1.37 -2.74 114.58 118.69 1krx h GLU 110 Ca 0.12 -0.07 -0.00 0.00 0.34 0.00 0.00 59.36 59.74 1krx h GLU 110 Cb 0.58 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 29.25 1krx h GLU 110 CO -0.46 0.88 -0.08 0.00 -1.16 0.00 0.00 179.01 178.19 1krx h ALA 111 N 1.10 0.01 -0.74 3.43 0.00 0.15 -3.07 119.26 120.14 1krx h ALA 111 Ca -0.02 -0.14 0.20 0.00 0.00 0.00 0.00 54.91 54.94 1krx h ALA 111 Cb 1.50 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 19.32 1krx h ALA 111 CO 0.12 0.07 0.52 0.28 0.00 0.00 0.00 179.25 180.23 1krx h VAL 112 N -1.00 0.67 0.07 0.00 2.07 0.70 0.33 116.25 119.10 1krx h VAL 112 Ca -0.01 -0.04 -0.00 0.00 0.82 0.00 0.00 66.70 67.47 1krx h VAL 112 Cb 0.21 0.55 0.00 0.00 -1.52 0.00 0.00 31.29 30.53 1krx h VAL 112 CO -0.00 0.02 -0.04 0.00 0.02 0.00 0.00 177.57 177.57 1krx h ALA 113 N 1.64 -0.10 0.00 1.67 0.00 -1.53 -2.03 119.26 118.92 1krx h ALA 113 Ca 0.36 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.22 1krx h ALA 113 Cb 1.25 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.07 1krx h ALA 113 CO -0.04 -0.54 -0.06 1.25 0.00 0.00 0.00 179.25 179.85 1krx h LEU 114 N -0.12 0.00 0.01 0.00 5.85 -0.67 -3.14 115.31 117.24 1krx h LEU 114 Ca -0.01 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.67 1krx h LEU 114 Cb 0.10 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.13 1krx h LEU 114 CO 0.02 0.06 -0.16 1.62 -0.34 0.00 0.00 178.44 179.64 1krx h VAL 115 N 0.00 1.66 -0.50 1.05 3.04 -0.24 -2.60 116.25 118.66 1krx h VAL 115 Ca -0.00 -2.13 -0.02 0.00 -1.01 0.00 0.00 66.70 63.53 1krx h VAL 115 Cb 0.90 3.07 -0.02 0.00 -2.01 0.00 0.00 31.29 33.23 1krx h VAL 115 CO 0.01 0.57 0.22 -0.33 -1.01 0.00 0.00 177.57 177.03 1krx h GLU 116 N -0.74 0.73 0.00 4.17 5.08 -1.48 -1.54 114.58 120.79 1krx h GLU 116 Ca -0.02 -0.12 -0.03 0.00 -1.00 0.00 0.00 59.36 58.19 1krx h GLU 116 Cb 1.02 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 30.14 1krx h GLU 116 CO 0.03 0.62 -0.15 0.07 -1.00 0.00 0.00 179.01 178.58 1krx h ARG 117 N 0.66 0.00 0.03 2.33 0.11 -1.67 0.31 114.38 116.15 1krx h ARG 117 Ca 0.17 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 60.25 1krx h ARG 117 Cb 0.15 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.23 1krx h ARG 117 CO -0.02 0.15 -0.01 0.00 0.10 0.00 0.00 179.97 180.19 1krx h ALA 118 N 1.85 -0.04 -0.08 0.08 0.00 -0.98 -1.64 119.26 118.46 1krx h ALA 118 Ca -0.00 -0.33 -0.12 0.00 0.00 0.00 0.00 54.91 54.46 1krx h ALA 118 Cb 0.52 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1krx h ALA 118 CO 0.02 -0.17 -0.49 0.82 0.00 0.00 0.00 179.25 179.43 1krx h ILE 119 N -0.74 1.35 -0.31 0.00 2.04 -1.21 -2.29 117.51 116.35 1krx h ILE 119 Ca -0.00 -1.72 -0.13 0.00 1.00 0.00 0.00 64.86 64.01 1krx h ILE 119 Cb 0.66 1.83 -0.01 0.00 -0.74 0.00 0.00 36.82 38.57 1krx h ILE 119 CO 0.01 0.51 -0.29 -1.28 0.00 0.00 0.00 178.15 177.09 1krx h SER 120 N 0.16 0.80 0.63 1.72 0.87 -1.00 0.21 113.55 116.95 1krx h SER 120 Ca 0.01 -0.46 -0.09 0.00 -1.23 0.00 0.00 61.79 60.01 1krx h SER 120 Cb 0.93 -0.22 -0.01 0.00 -0.44 0.00 0.00 62.40 62.65 1krx h SER 120 CO 0.07 1.10 -0.42 0.45 -0.53 0.00 0.00 176.83 177.50 1krx h HIS 121 N 0.52 0.00 0.00 2.24 3.86 -1.22 -3.27 115.15 117.27 1krx h HIS 121 Ca 0.05 0.00 -0.03 0.00 -1.16 0.00 0.00 60.37 59.23 1krx h HIS 121 Cb 0.86 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.33 1krx h HIS 121 CO 0.07 0.42 -0.20 1.88 0.86 0.00 0.00 177.93 180.96 1krx h TYR 122 N 0.00 0.00 -3.29 2.45 0.05 -1.29 -3.51 116.97 111.38 1krx h TYR 122 Ca -0.00 0.00 0.36 0.00 0.05 0.00 0.00 58.73 59.14 1krx h TYR 122 Cb 0.86 0.00 -0.14 0.00 1.01 0.00 0.00 36.73 38.45 1krx h TYR 122 CO 0.00 0.62 -0.89 0.94 -1.05 0.00 0.00 178.16 177.77 1krx n GLN 123 N -4.65 -3.06 0.00 4.88 7.27 0.74 -5.10 117.38 117.46 1krx n GLN 123 Ca -0.09 2.29 0.12 0.00 0.07 0.00 0.00 57.00 59.40 1krx n GLN 123 Cb 0.32 -3.65 0.14 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