#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1krx n GLN 2 N 0.00 -3.55 -2.67 2.12 -0.06 -1.26 -5.01 117.38 106.94 1krx n GLN 2 Ca 0.00 2.84 -0.05 0.00 -2.00 0.00 0.00 57.00 57.79 1krx n GLN 2 Cb 0.00 -3.83 0.07 0.00 -4.06 0.00 0.00 30.24 22.42 1krx n GLN 2 CO 0.00 0.00 0.00 -2.13 -0.20 0.00 0.00 177.06 174.73 1krx n ARG 3 N -3.58 0.19 -3.28 3.69 0.63 -1.26 -5.09 116.66 107.96 1krx n ARG 3 Ca -0.06 -0.81 -0.46 0.00 -0.92 0.00 0.00 57.85 55.61 1krx n ARG 3 Cb 0.59 -0.33 -0.01 0.00 0.45 0.00 0.00 32.46 33.16 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 -0.30 2.89 -0.33 5.14 0.00 -1.26 -4.76 107.32 108.70 1krx s GLY 4 Ca 0.26 -3.56 -0.08 0.00 0.00 0.00 0.00 44.72 41.34 1krx s GLY 4 CO -0.10 1.40 0.13 -0.42 0.00 0.00 0.00 173.10 174.12 1krx s ILE 5 N -0.29 4.17 -0.24 0.90 -1.09 -1.26 0.59 121.20 123.98 1krx s ILE 5 Ca 0.27 -0.82 -0.05 0.00 -2.23 0.00 0.00 60.65 57.83 1krx s ILE 5 Cb -0.09 -3.25 -0.01 0.00 -1.58 0.00 0.00 42.46 37.53 1krx s ILE 5 CO -0.08 -0.08 0.00 0.54 -1.23 0.00 0.00 174.94 174.10 1krx s VAL 6 N 1.50 3.69 -0.12 2.92 0.11 0.22 0.93 120.40 129.65 1krx s VAL 6 Ca 0.02 -0.44 -0.01 0.00 -2.93 0.00 0.00 61.98 58.62 1krx s VAL 6 Cb -0.18 -2.73 -0.02 0.00 -1.53 0.00 0.00 36.38 31.92 1krx s VAL 6 CO 0.04 0.35 -0.10 0.26 -3.33 0.00 0.00 175.10 172.32 1krx s TRP 7 N 1.52 2.86 0.06 1.54 0.52 -0.87 -1.60 118.94 122.97 1krx s TRP 7 Ca 0.05 -0.45 0.08 0.00 0.02 0.00 0.00 56.10 55.80 1krx s TRP 7 Cb -0.15 -1.84 -0.03 0.00 -1.15 0.00 0.00 33.47 30.30 1krx s TRP 7 CO -0.01 -0.08 -0.23 0.08 0.02 0.00 0.00 176.95 176.73 1krx s VAL 8 N 0.15 1.88 -0.23 4.03 1.01 0.21 0.75 120.40 128.19 1krx s VAL 8 Ca -0.05 -1.34 -0.01 0.00 0.00 0.00 0.00 61.98 60.57 1krx s VAL 8 Cb -0.15 -1.63 0.07 0.00 0.00 0.00 0.00 36.38 34.67 1krx s VAL 8 CO 0.04 0.22 0.02 -0.69 0.00 0.00 0.00 175.10 174.70 1krx s VAL 9 N -0.86 0.91 0.00 2.92 1.01 0.49 0.10 120.40 124.98 1krx s VAL 9 Ca 0.09 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.13 1krx s VAL 9 Cb -0.09 -1.40 0.00 0.00 0.00 0.00 0.00 36.38 34.88 1krx s VAL 9 CO 0.02 -0.28 0.00 -0.67 0.00 0.00 0.00 175.10 174.18 1krx n ASP 10 N 4.89 0.00 0.00 3.32 -0.08 -1.02 0.21 116.55 123.87 1krx n ASP 10 Ca -0.08 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.20 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 -1.22 -4.50 116.55 112.42 1krx n ASP 11 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1krx n ASP 11 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 1krx n ASP 11 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1krx n ASP 12 N 1.09 -1.50 0.00 1.67 2.03 -1.25 -4.66 116.55 113.92 1krx n ASP 12 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1krx n ASP 12 Cb 0.00 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.40 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 -1.58 0.00 0.25 1.67 2.88 -1.26 0.63 113.62 116.21 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 -1.28 -1.23 0.00 0.00 175.04 172.53 1krx h SER 14 N 0.00 -1.06 0.12 -3.46 0.87 -1.94 0.62 113.55 108.70 1krx h SER 14 Ca 0.00 0.09 -0.00 0.00 -1.23 0.00 0.00 61.79 60.64 1krx h SER 14 Cb 0.00 0.35 -0.00 0.00 -0.44 0.00 0.00 62.40 62.31 1krx h SER 14 CO 0.00 -0.55 -0.02 0.40 -0.53 0.00 0.00 176.83 176.13 1krx h ILE 15 N -0.83 0.26 0.12 2.23 1.08 -0.03 -2.93 117.51 117.41 1krx h ILE 15 Ca -0.04 -0.11 -0.01 0.00 -0.39 0.00 0.00 64.86 64.32 1krx h ILE 15 Cb 0.73 1.08 0.00 0.00 -3.07 0.00 0.00 36.82 35.56 1krx h ILE 15 CO -0.05 0.02 -0.06 -0.09 -0.69 0.00 0.00 178.15 177.28 1krx h ARG 16 N 0.00 -0.16 -1.04 2.37 2.43 -0.88 -3.02 114.38 114.08 1krx h ARG 16 Ca -0.00 0.01 0.30 0.00 -0.81 0.00 0.00 59.98 59.48 1krx h ARG 16 Cb 0.08 0.04 -0.13 0.00 -0.42 0.00 0.00 29.97 29.54 1krx h ARG 16 CO 0.00 -0.04 0.63 2.35 -1.51 0.00 0.00 179.97 181.40 1krx h TRP 17 N -1.03 0.86 0.30 2.20 7.01 0.34 1.06 115.95 126.68 1krx h TRP 17 Ca -0.02 0.03 -0.01 0.00 2.11 0.00 0.00 58.89 61.00 1krx h TRP 17 Cb 0.19 -0.24 0.00 0.00 -2.10 0.00 0.00 29.16 27.02 1krx h TRP 17 CO 0.02 -0.07 -0.14 0.28 -2.79 0.00 0.00 178.44 175.74 1krx h VAL 18 N 0.39 0.00 0.00 2.65 2.07 -1.65 -3.10 116.25 116.61 1krx h VAL 18 Ca 0.69 -0.46 -0.03 0.00 0.82 0.00 0.00 66.70 67.72 1krx h VAL 18 Cb 1.61 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 31.38 1krx h VAL 18 CO -0.49 0.00 -0.15 -0.07 0.02 0.00 0.00 177.57 176.88 1krx h LEU 19 N -0.86 0.00 0.58 2.57 -0.00 -1.32 -1.79 115.31 114.49 1krx h LEU 19 Ca -0.04 0.00 -0.03 0.00 -0.00 0.00 0.00 57.88 57.81 1krx h LEU 19 Cb 0.31 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 40.97 1krx h LEU 19 CO 0.07 0.15 -0.28 1.05 -0.00 0.00 0.00 178.44 179.43 1krx h GLU 20 N 0.00 -0.75 -0.05 1.13 4.11 0.11 -2.47 114.58 116.65 1krx h GLU 20 Ca -0.00 0.05 -0.04 0.00 0.07 0.00 0.00 59.36 59.44 1krx h GLU 20 Cb 0.39 0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.81 1krx h GLU 20 CO 0.02 -0.47 -0.11 0.00 0.07 0.00 0.00 179.01 178.52 1krx h ARG 21 N -1.17 0.16 0.42 1.06 2.47 -1.56 -1.45 114.38 114.31 1krx h ARG 21 Ca -0.08 -0.11 -0.01 0.00 -1.26 0.00 0.00 59.98 58.53 1krx h ARG 21 Cb 0.62 0.02 -0.02 0.00 -1.65 0.00 0.00 29.97 28.94 1krx h ARG 21 CO 0.13 0.70 -0.41 0.00 0.56 0.00 0.00 179.97 180.95 1krx h ALA 22 N 0.46 -0.90 0.00 0.04 0.00 -1.48 0.55 119.26 117.93 1krx h ALA 22 Ca -0.00 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.75 1krx h ALA 22 Cb 0.70 0.59 -0.00 0.00 0.00 0.00 0.00 17.79 19.08 1krx h ALA 22 CO 0.02 -1.04 -0.06 1.25 0.00 0.00 0.00 179.25 179.42 1krx h LEU 23 N -0.84 0.00 -0.73 0.00 5.85 -1.56 -0.67 115.31 117.36 1krx h LEU 23 Ca -0.04 0.00 -0.13 0.00 0.84 0.00 0.00 57.88 58.55 1krx h LEU 23 Cb 0.75 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.77 1krx h LEU 23 CO -0.06 0.06 -0.49 0.00 -0.34 0.00 0.00 178.44 177.61 1krx h ALA 24 N 1.94 0.90 0.00 1.25 0.00 -0.07 -2.34 119.26 120.94 1krx h ALA 24 Ca -0.00 -0.47 -0.02 0.00 0.00 0.00 0.00 54.91 54.42 1krx h ALA 24 Cb 0.24 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1krx h ALA 24 CO 0.01 0.66 -0.10 0.78 0.00 0.00 0.00 179.25 180.60 1krx h GLY 25 N 1.23 0.00 2.00 0.00 0.00 0.66 -1.86 103.07 105.10 1krx h GLY 25 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.34 1krx h GLY 25 CO 0.08 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.62 1krx h ALA 26 N 1.90 1.00 0.00 3.60 0.00 -1.31 -3.47 119.26 120.98 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 0.49 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.28 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 0.97 1.68 3.38 0.00 0.00 -0.70 -5.13 105.19 105.40 1krx n GLY 27 Ca 0.04 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.88 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 2.03 -0.47 0.99 1.02 -1.17 -4.69 118.68 116.39 1krx s LEU 28 Ca 0.00 -1.33 -0.16 0.00 0.02 0.00 0.00 54.13 52.65 1krx s LEU 28 Cb 0.00 -0.24 0.06 0.00 0.02 0.00 0.00 46.19 46.03 1krx s LEU 28 CO 0.00 -0.61 0.43 -0.89 0.02 0.00 0.00 176.35 175.30 1krx s THR 29 N -3.46 5.16 -0.34 5.49 2.01 0.20 -4.05 115.64 120.66 1krx s THR 29 Ca 0.35 -0.89 -0.10 0.00 0.31 0.00 0.00 61.69 61.35 1krx s THR 29 Cb 0.08 -4.14 0.01 0.00 0.01 0.00 0.00 72.50 68.46 1krx s THR 29 CO 0.13 -0.59 0.18 0.00 -0.69 0.00 0.00 174.62 173.65 1krx s THR 31 N 1.58 2.30 0.29 0.00 -1.32 -0.63 -4.47 115.64 113.40 1krx s THR 31 Ca 0.03 -2.04 0.07 0.00 -1.21 0.00 0.00 61.69 58.54 1krx s THR 31 Cb -0.18 -2.10 -0.06 0.00 -1.51 0.00 0.00 72.50 68.65 1krx s THR 31 CO 0.06 -0.15 -0.06 0.42 -2.21 0.00 0.00 174.62 172.68 1krx s THR 32 N -1.75 1.68 0.29 5.08 -4.23 -1.25 0.64 115.64 116.11 1krx s THR 32 Ca 0.21 -2.13 0.03 0.00 -1.18 0.00 0.00 61.69 58.62 1krx s THR 32 Cb -0.08 -2.47 -0.04 0.00 1.34 0.00 0.00 72.50 71.25 1krx s THR 32 CO 0.10 -0.29 0.15 -0.36 -0.54 0.00 0.00 174.62 173.68 1krx s PHE 33 N -2.98 1.57 0.04 3.99 0.40 0.29 -4.89 117.98 116.40 1krx s PHE 33 Ca 0.30 -1.36 -0.31 0.00 -0.60 0.00 0.00 56.93 54.96 1krx s PHE 33 Cb 0.04 -0.84 -0.17 0.00 0.51 0.00 0.00 43.02 42.55 1krx s PHE 33 CO 0.12 -0.52 1.37 1.05 0.70 0.00 0.00 175.22 177.95 1krx h GLU 34 N 2.25 -1.08 0.00 0.44 -0.00 -1.93 -2.70 114.58 111.57 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 30.24 1krx h GLU 34 CO 0.53 -0.72 0.00 -1.71 -0.00 0.00 0.00 179.01 177.11 1krx n ASN 35 N -5.25 0.00 0.00 3.06 2.85 -1.26 -3.37 115.26 111.29 1krx n ASN 35 Ca -0.14 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.33 1krx n ASN 35 Cb 0.44 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.46 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 -0.03 -0.50 0.40 8.20 0.00 -1.26 -1.69 105.19 110.31 1krx n GLY 36 Ca 0.00 0.32 0.22 0.00 0.00 0.00 0.00 46.02 46.56 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 0.93 1.61 -0.26 -1.97 -1.88 115.58 114.01 1krx h ASN 37 Ca 0.00 0.00 -0.04 0.00 -0.56 0.00 0.00 56.30 55.70 1krx h ASN 37 Cb 0.00 0.00 0.01 0.00 -1.06 0.00 0.00 38.32 37.27 1krx h ASN 37 CO 0.00 0.00 -0.48 -0.08 -1.06 0.00 0.00 177.43 175.81 1krx h GLU 38 N 0.00 -1.24 -1.08 0.81 4.22 -1.97 -2.40 114.58 112.91 1krx h GLU 38 Ca 0.24 0.08 0.29 0.00 0.08 0.00 0.00 59.36 60.06 1krx h GLU 38 Cb 1.20 0.28 -0.08 0.00 0.50 0.00 0.00 28.75 30.66 1krx h GLU 38 CO -0.00 -0.83 0.72 0.28 -2.18 0.00 0.00 179.01 177.00 1krx h VAL 39 N -1.29 0.48 -0.70 0.32 2.07 -1.73 0.28 116.25 115.68 1krx h VAL 39 Ca -0.13 -0.09 0.05 0.00 0.82 0.00 0.00 66.70 67.35 1krx h VAL 39 Cb 1.00 0.19 -0.05 0.00 -1.52 0.00 0.00 31.29 30.91 1krx h VAL 39 CO 0.19 0.05 0.41 -0.07 0.02 0.00 0.00 177.57 178.17 1krx h LEU 40 N 0.26 0.64 0.36 2.57 3.38 -1.37 1.21 115.31 122.36 1krx h LEU 40 Ca 0.59 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.56 1krx h LEU 40 Cb 1.75 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 42.39 1krx h LEU 40 CO -0.22 0.43 -0.17 0.00 0.09 0.00 0.00 178.44 178.57 1krx h ALA 41 N 1.34 -0.48 -0.07 1.53 0.00 -0.20 -2.67 119.26 118.71 1krx h ALA 41 Ca 0.30 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 55.00 1krx h ALA 41 Cb 0.13 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1krx h ALA 41 CO -0.15 -0.73 -0.34 0.00 0.00 0.00 0.00 179.25 178.03 1krx h ALA 42 N 0.06 1.31 -0.01 0.00 0.00 -1.26 -2.66 119.26 116.71 1krx h ALA 42 Ca -0.05 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.53 1krx h ALA 42 Cb 0.42 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1krx h ALA 42 CO 0.08 0.49 0.01 -0.07 0.00 0.00 0.00 179.25 179.76 1krx h LEU 43 N 0.11 0.00 -2.00 0.00 3.38 0.17 -1.86 115.31 115.12 1krx h LEU 43 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1krx h LEU 43 Cb 0.66 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.41 1krx h LEU 43 CO 0.05 0.00 0.30 0.00 0.09 0.00 0.00 178.44 178.88 1krx h ALA 44 N 1.99 1.29 0.00 1.53 0.00 -1.14 -1.37 119.26 121.57 1krx h ALA 44 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1krx h ALA 44 Cb 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1krx h ALA 44 CO -0.00 -0.29 0.00 0.45 0.00 0.00 0.00 179.25 179.41 1krx n SER 45 N -2.84 0.62 -3.57 0.00 2.88 -0.74 -5.08 113.62 104.89 1krx n SER 45 Ca -0.02 -1.01 -0.12 0.00 -1.33 0.00 0.00 58.87 56.39 1krx n SER 45 Cb 0.35 0.00 -0.04 0.00 -0.75 0.00 0.00 64.21 63.76 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 -0.01 1.09 -0.11 -1.46 2.36 -0.52 -5.16 119.74 115.94 1krx s LYS 46 Ca 0.00 -0.46 -0.03 0.00 -2.55 0.00 0.00 55.97 52.93 1krx s LYS 46 Cb 0.00 0.49 0.05 0.00 -1.05 0.00 0.00 37.83 37.32 1krx s LYS 46 CO 0.00 -0.43 0.06 0.99 1.55 0.00 0.00 175.35 177.53 1krx s THR 47 N -3.21 0.03 0.60 3.43 2.01 -1.26 -3.97 115.64 113.26 1krx s THR 47 Ca -0.01 0.04 -0.15 0.00 0.31 0.00 0.00 61.69 61.87 1krx s THR 47 Cb 0.00 -0.47 -0.03 0.00 0.01 0.00 0.00 72.50 72.01 1krx s THR 47 CO -0.08 -0.04 1.06 -2.16 -0.69 0.00 0.00 174.62 172.71 1krx s PRO 48 N 2.10 3.31 0.31 4.92 0.04 -1.26 -4.96 135.00 139.45 1krx s PRO 48 Ca 0.03 1.19 0.17 0.00 0.04 0.00 0.00 61.00 62.42 1krx s PRO 48 Cb -0.14 -2.03 0.12 0.00 0.04 0.00 0.00 34.50 32.48 1krx s PRO 48 CO -0.06 -0.81 1.47 -0.44 0.04 0.00 0.00 177.00 177.19 1krx h ASP 49 N 0.39 0.00 -2.16 6.66 5.19 0.26 -3.42 116.42 123.34 1krx h ASP 49 Ca -0.47 0.00 -0.42 0.00 -0.62 0.00 0.00 57.03 55.53 1krx h ASP 49 Cb 1.22 0.00 -0.34 0.00 0.18 0.00 0.00 39.33 40.39 1krx h ASP 49 CO 0.57 0.40 -0.72 0.54 -3.12 0.00 0.00 179.24 176.92 1krx s VAL 50 N -3.01 -0.23 0.35 -1.35 0.11 -0.93 -4.70 120.40 110.64 1krx s VAL 50 Ca 0.04 -1.05 -0.12 0.00 -2.93 0.00 0.00 61.98 57.92 1krx s VAL 50 Cb 0.07 -0.83 -0.07 0.00 -1.53 0.00 0.00 36.38 34.01 1krx s VAL 50 CO 0.73 -0.66 0.73 -0.22 -3.33 0.00 0.00 175.10 172.35 1krx s LEU 51 N 1.54 3.96 -0.04 2.54 2.96 -0.75 -2.04 118.68 126.84 1krx s LEU 51 Ca 0.16 1.16 -0.01 0.00 -0.22 0.00 0.00 54.13 55.22 1krx s LEU 51 Cb -0.17 -4.00 0.03 0.00 0.50 0.00 0.00 46.19 42.55 1krx s LEU 51 CO -0.09 -0.29 0.03 -0.76 -1.32 0.00 0.00 176.35 173.92 1krx s LEU 52 N -3.41 0.59 0.01 -0.68 1.43 0.23 0.72 118.68 117.58 1krx s LEU 52 Ca 0.52 0.00 0.04 0.00 -1.03 0.00 0.00 54.13 53.66 1krx s LEU 52 Cb -0.10 -0.24 -0.03 0.00 0.03 0.00 0.00 46.19 45.84 1krx s LEU 52 CO 0.25 -0.19 -0.07 -0.55 0.23 0.00 0.00 176.35 176.02 1krx s SER 53 N 1.74 4.61 0.05 2.29 0.15 0.20 0.18 113.70 122.93 1krx s SER 53 Ca 0.00 -0.17 0.23 0.00 0.70 0.00 0.00 55.95 56.72 1krx s SER 53 Cb -0.13 -1.06 0.94 0.00 -1.71 0.00 0.00 66.02 64.07 1krx s SER 53 CO -0.03 0.27 1.73 -0.67 1.20 0.00 0.00 173.24 175.74 1krx n ASP 54 N 1.47 0.17 -3.42 5.45 2.03 0.55 -2.08 116.55 120.72 1krx n ASP 54 Ca -0.15 0.53 -0.31 0.00 0.52 0.00 0.00 54.79 55.38 1krx n ASP 54 Cb 0.52 -0.57 0.03 0.00 -0.72 0.00 0.00 41.12 40.38 1krx n ASP 54 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1krx n ILE 55 N -1.67 -5.30 0.00 5.18 3.06 -1.20 -4.62 119.36 114.81 1krx n ILE 55 Ca 0.05 0.20 0.00 0.00 -2.50 0.00 0.00 62.75 60.50 1krx n ILE 55 Cb 0.28 -4.23 0.00 0.00 0.54 0.00 0.00 39.64 36.23 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 -0.60 0.00 0.18 9.51 3.00 -1.06 -4.27 116.66 123.42 1krx n ARG 56 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.77 1krx n ARG 56 Cb 0.64 0.00 0.00 0.00 0.00 0.00 0.00 32.46 33.10 1krx n ARG 56 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.63 177.51 1krx n MET 57 N 0.00 0.00 -0.01 -0.14 1.56 0.56 -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 -3.26 -0.60 0.35 2.12 -0.04 -1.10 -4.91 135.00 127.56 1krx n PRO 58 Ca 0.00 -0.01 -0.19 0.00 -0.04 0.00 0.00 63.50 63.26 1krx n PRO 58 Cb 0.00 -0.01 -0.10 0.00 -0.04 0.00 0.00 33.50 33.35 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 -0.31 -1.28 -4.64 0.55 0.00 -1.98 -2.93 103.07 92.49 1krx h GLY 59 Ca -0.00 0.56 -0.21 0.00 0.00 0.00 0.00 47.33 47.68 1krx h GLY 59 CO 0.00 -0.40 0.78 -0.13 0.00 0.00 0.00 176.54 176.79 1krx n MET 60 N -5.59 1.61 0.00 4.80 0.00 -1.26 -4.79 117.12 111.90 1krx n MET 60 Ca -0.13 -0.92 0.00 0.00 -0.00 0.00 0.00 57.70 56.64 1krx n MET 60 Cb 0.48 -2.03 0.00 0.00 0.00 0.00 0.00 33.22 31.67 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 3.09 0.00 0.00 6.12 9.92 -1.11 -1.64 116.55 132.93 1krx n ASP 61 Ca 0.35 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.61 1krx n ASP 61 Cb 0.46 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.94 1krx n ASP 61 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1krx n GLY 62 N 0.00 0.03 0.44 0.44 0.00 -1.26 0.21 105.19 105.05 1krx n GLY 62 Ca 0.00 -0.02 0.26 0.00 0.00 0.00 0.00 46.02 46.27 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 -1.75 0.99 4.07 -1.63 0.95 115.31 117.93 1krx h LEU 63 Ca 0.00 0.00 0.12 0.00 0.08 0.00 0.00 57.88 58.08 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 0.00 0.39 0.00 -1.08 0.00 0.00 178.44 177.75 1krx h ALA 64 N 1.57 2.18 -0.65 1.53 0.00 -1.86 -0.46 119.26 121.57 1krx h ALA 64 Ca 0.37 -0.01 0.07 0.00 0.00 0.00 0.00 54.91 55.34 1krx h ALA 64 Cb 1.53 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 19.23 1krx h ALA 64 CO -0.00 -0.32 0.34 -0.07 0.00 0.00 0.00 179.25 179.19 1krx h LEU 65 N 0.27 0.48 -0.55 0.00 3.38 0.64 -1.62 115.31 117.91 1krx h LEU 65 Ca 0.27 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.28 1krx h LEU 65 Cb 0.71 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 41.39 1krx h LEU 65 CO -0.06 0.31 0.34 -0.07 0.09 0.00 0.00 178.44 179.05 1krx h LEU 66 N 0.62 0.65 -0.97 1.67 3.38 -1.18 -2.25 115.31 117.24 1krx h LEU 66 Ca 0.30 -0.04 0.21 0.00 0.09 0.00 0.00 57.88 58.44 1krx h LEU 66 Cb 0.23 -0.16 -0.12 0.00 0.09 0.00 0.00 40.66 40.70 1krx h LEU 66 CO -0.20 0.50 0.54 0.11 0.09 0.00 0.00 178.44 179.48 1krx h LYS 67 N 0.74 0.60 -0.20 1.13 1.57 -1.15 0.30 116.57 119.56 1krx h LYS 67 Ca 0.20 -0.04 -0.14 0.00 -1.87 0.00 0.00 60.65 58.80 1krx h LYS 67 Cb -0.04 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.13 1krx h LYS 67 CO -0.04 0.39 -0.48 1.96 -0.57 0.00 0.00 179.45 180.72 1krx h GLN 68 N 0.61 0.52 -0.80 3.15 1.08 -1.10 -2.72 115.11 115.85 1krx h GLN 68 Ca 0.59 -0.30 -0.03 0.00 -1.45 0.00 0.00 58.65 57.46 1krx h GLN 68 Cb 1.02 0.02 -0.04 0.00 -0.05 0.00 0.00 27.48 28.43 1krx h GLN 68 CO -0.44 0.89 0.38 0.82 -0.95 0.00 0.00 178.83 179.53 1krx h ILE 69 N 0.42 1.25 0.00 2.54 2.04 0.01 0.77 117.51 124.54 1krx h ILE 69 Ca 0.02 -0.71 -0.09 0.00 1.00 0.00 0.00 64.86 65.09 1krx h ILE 69 Cb 0.99 0.24 -0.01 0.00 -0.74 0.00 0.00 36.82 37.30 1krx h ILE 69 CO 0.09 0.30 -0.41 0.07 0.00 0.00 0.00 178.15 178.21 1krx h LYS 70 N 1.14 0.00 0.14 2.37 5.09 -1.20 0.47 116.57 124.58 1krx h LYS 70 Ca 0.28 0.00 -0.30 0.00 0.09 0.00 0.00 60.65 60.71 1krx h LYS 70 Cb 0.12 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.45 1krx h LYS 70 CO -0.03 0.41 -1.46 0.37 -2.09 0.00 0.00 179.45 176.64 1krx h GLN 71 N 0.00 0.29 0.00 0.07 4.15 -1.14 -3.36 115.11 115.13 1krx h GLN 71 Ca -0.00 -0.50 -0.18 0.00 0.77 0.00 0.00 58.65 58.73 1krx h GLN 71 Cb 1.12 0.19 -0.03 0.00 0.21 0.00 0.00 27.48 28.97 1krx h GLN 71 CO 0.05 1.19 -1.63 0.54 -1.93 0.00 0.00 178.83 177.05 1krx n ARG 72 N -3.51 0.64 -4.33 1.69 1.74 0.23 -4.95 116.66 108.17 1krx n ARG 72 Ca -0.15 0.14 -0.24 0.00 -0.77 0.00 0.00 57.85 56.84 1krx n ARG 72 Cb 1.05 -1.73 -0.12 0.00 -1.02 0.00 0.00 32.46 30.64 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 -2.93 1.88 0.00 -1.55 3.76 0.17 -5.03 115.29 111.59 1krx s HIS 73 Ca -0.05 -0.43 0.00 0.00 -0.15 0.00 0.00 55.06 54.43 1krx s HIS 73 Cb 0.09 -0.98 0.00 0.00 1.11 0.00 0.00 32.58 32.80 1krx s HIS 73 CO 0.83 0.30 0.32 -0.35 -0.85 0.00 0.00 174.74 174.98 1krx n PRO 74 N 0.64 0.00 -2.73 8.40 -0.04 -1.26 -4.13 135.00 135.89 1krx n PRO 74 Ca -0.16 0.14 -0.10 0.00 -0.04 0.00 0.00 63.50 63.34 1krx n PRO 74 Cb 0.55 -0.82 0.03 0.00 -0.04 0.00 0.00 33.50 33.22 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 -0.46 1.12 -1.64 0.54 2.81 -1.26 -4.82 117.12 113.42 1krx n MET 75 Ca 0.00 -3.13 -0.43 0.00 -1.81 0.00 0.00 57.70 52.33 1krx n MET 75 Cb 0.00 -1.19 -0.03 0.00 -0.71 0.00 0.00 33.22 31.29 1krx n MET 75 CO 0.00 0.00 0.00 -1.17 1.51 0.00 0.00 175.97 176.31 1krx s LEU 76 N -3.03 3.49 -0.14 4.03 2.96 -1.26 -4.64 118.68 120.09 1krx s LEU 76 Ca 0.28 1.88 -0.29 0.00 -0.22 0.00 0.00 54.13 55.77 1krx s LEU 76 Cb 0.44 -3.51 -0.05 0.00 0.50 0.00 0.00 46.19 43.57 1krx s LEU 76 CO 0.01 -1.90 1.84 -2.16 -1.32 0.00 0.00 176.35 172.83 1krx s PRO 77 N 6.21 3.78 0.16 0.98 0.04 -1.24 -4.55 135.00 140.38 1krx s PRO 77 Ca 0.98 2.04 0.06 0.00 0.04 0.00 0.00 61.00 64.12 1krx s PRO 77 Cb -0.32 -4.14 -0.04 0.00 0.04 0.00 0.00 34.50 30.04 1krx s PRO 77 CO 0.35 -1.34 0.07 0.08 0.04 0.00 0.00 177.00 176.20 1krx s VAL 78 N 5.58 4.14 -0.13 -0.36 1.01 -1.26 -1.82 120.40 127.56 1krx s VAL 78 Ca 0.82 -1.20 -0.01 0.00 0.00 0.00 0.00 61.98 61.59 1krx s VAL 78 Cb -0.32 -3.09 0.03 0.00 0.00 0.00 0.00 36.38 33.01 1krx s VAL 78 CO 0.34 -0.08 -0.04 -0.63 0.00 0.00 0.00 175.10 174.68 1krx s ILE 79 N -1.70 0.86 0.06 2.22 1.01 0.22 -0.86 121.20 123.02 1krx s ILE 79 Ca 0.29 -0.34 -0.12 0.00 0.00 0.00 0.00 60.65 60.48 1krx s ILE 79 Cb -0.10 -1.01 -0.06 0.00 0.01 0.00 0.00 42.46 41.30 1krx s ILE 79 CO 0.21 0.20 0.42 -0.63 0.00 0.00 0.00 174.94 175.14 1krx s ILE 80 N 1.76 5.04 -1.36 2.92 -1.09 -1.14 0.62 121.20 127.94 1krx s ILE 80 Ca 0.03 0.62 0.24 0.00 -2.23 0.00 0.00 60.65 59.31 1krx s ILE 80 Cb -0.14 -3.68 0.01 0.00 -1.58 0.00 0.00 42.46 37.07 1krx s ILE 80 CO -0.07 0.37 1.27 1.15 -1.23 0.00 0.00 174.94 176.43 1krx n MET 81 N 1.17 0.41 -3.72 2.79 0.00 -0.88 0.14 117.12 117.04 1krx n MET 81 Ca -0.10 -0.29 -0.12 0.00 0.00 0.00 0.00 57.70 57.19 1krx n MET 81 Cb 0.52 -1.49 -0.13 0.00 0.00 0.00 0.00 33.22 32.12 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 -2.79 -0.07 -0.66 3.17 2.01 -1.08 -0.70 115.64 115.52 1krx s THR 82 Ca 0.15 0.15 0.01 0.00 0.31 0.00 0.00 61.69 62.30 1krx s THR 82 Cb 0.18 -0.43 0.17 0.00 0.01 0.00 0.00 72.50 72.42 1krx s THR 82 CO 0.68 0.06 0.47 0.00 -0.69 0.00 0.00 174.62 175.13 1krx s ALA 83 N 1.39 3.68 1.00 7.40 0.00 -1.26 -4.84 121.76 129.13 1krx s ALA 83 Ca -0.08 -3.49 0.00 0.00 0.00 0.00 0.00 51.96 48.38 1krx s ALA 83 Cb -0.10 -2.47 0.00 0.00 0.00 0.00 0.00 23.12 20.55 1krx s ALA 83 CO -0.09 -2.09 0.00 0.72 0.00 0.00 0.00 175.76 174.29 1krx n HIS 84 N 2.86 -0.66 -0.01 0.00 8.25 -1.26 -4.82 115.22 119.59 1krx n HIS 84 Ca 0.12 0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.51 1krx n HIS 84 Cb 0.36 0.00 0.03 0.00 1.12 0.00 0.00 29.99 31.50 1krx n HIS 84 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1krx n SER 85 N 0.00 4.31 -0.63 0.41 2.88 -1.26 -3.72 113.62 115.61 1krx n SER 85 Ca 0.00 -2.53 0.06 0.00 -1.33 0.00 0.00 58.87 55.07 1krx n SER 85 Cb 0.00 -0.79 0.14 0.00 -0.75 0.00 0.00 64.21 62.81 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 0.45 1.59 0.20 -3.46 9.92 -1.26 -4.83 116.55 119.16 1krx n ASP 86 Ca 0.14 -3.20 0.11 0.00 -0.53 0.00 0.00 54.79 51.31 1krx n ASP 86 Cb 0.68 -0.44 0.36 0.00 -0.64 0.00 0.00 41.12 41.08 1krx n ASP 86 CO 0.00 0.00 0.00 -0.07 0.13 0.00 0.00 177.20 177.26 1krx h LEU 87 N 0.67 0.00 -0.72 0.64 -0.00 -1.91 -1.78 115.31 112.22 1krx h LEU 87 Ca -0.04 0.00 0.16 0.00 -0.00 0.00 0.00 57.88 58.00 1krx h LEU 87 Cb 1.20 0.00 -0.12 0.00 -0.00 0.00 0.00 40.66 41.74 1krx h LEU 87 CO 0.02 0.00 0.05 -0.78 -0.00 0.00 0.00 178.44 177.73 1krx h ASP 88 N 0.00 -0.23 1.10 -0.43 1.82 -1.94 0.64 116.42 117.38 1krx h ASP 88 Ca 0.12 0.17 -0.03 0.00 -0.39 0.00 0.00 57.03 56.90 1krx h ASP 88 Cb 1.77 0.29 -0.00 0.00 0.68 0.00 0.00 39.33 42.06 1krx h ASP 88 CO -0.00 -0.13 -0.15 0.00 -1.61 0.00 0.00 179.24 177.35 1krx h ALA 89 N 1.65 0.99 -0.05 -0.78 0.00 -1.69 -3.08 119.26 116.29 1krx h ALA 89 Ca 0.39 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 1krx h ALA 89 Cb 0.68 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.44 1krx h ALA 89 CO -0.59 0.19 -0.01 0.00 0.00 0.00 0.00 179.25 178.84 1krx h ALA 90 N 1.85 0.07 -0.20 0.00 0.00 0.09 -1.71 119.26 119.35 1krx h ALA 90 Ca -0.00 -0.21 0.03 0.00 0.00 0.00 0.00 54.91 54.73 1krx h ALA 90 Cb 0.75 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.49 1krx h ALA 90 CO 0.02 -0.21 0.04 0.28 0.00 0.00 0.00 179.25 179.37 1krx h VAL 91 N -0.25 0.91 0.00 0.00 2.07 -1.13 -0.74 116.25 117.11 1krx h VAL 91 Ca 0.01 -0.04 -0.00 0.00 0.82 0.00 0.00 66.70 67.49 1krx h VAL 91 Cb 0.41 0.78 -0.00 0.00 -1.52 0.00 0.00 31.29 30.96 1krx h VAL 91 CO 0.01 0.02 -0.00 0.77 0.02 0.00 0.00 177.57 178.38 1krx h SER 92 N 0.12 0.00 -0.99 0.57 4.64 -1.55 -1.54 113.55 114.80 1krx h SER 92 Ca 0.09 0.00 0.04 0.00 -0.47 0.00 0.00 61.79 61.45 1krx h SER 92 Cb 0.09 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.12 1krx h SER 92 CO -0.12 0.00 0.65 0.00 -0.87 0.00 0.00 176.83 176.49 1krx h ALA 93 N 2.00 1.36 0.00 5.18 0.00 -0.16 0.78 119.26 128.41 1krx h ALA 93 Ca -0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 1krx h ALA 93 Cb 0.01 -0.35 -0.00 0.00 0.00 0.00 0.00 17.79 17.45 1krx h ALA 93 CO 0.00 0.54 -0.01 1.88 0.00 0.00 0.00 179.25 181.66 1krx h TYR 94 N 1.25 0.00 -0.04 0.00 0.05 -1.05 0.19 116.97 117.37 1krx h TYR 94 Ca 0.40 0.00 -0.19 0.00 0.05 0.00 0.00 58.73 58.99 1krx h TYR 94 Cb 0.02 0.00 0.01 0.00 1.01 0.00 0.00 36.73 37.78 1krx h TYR 94 CO -0.00 0.01 -0.72 -0.56 -1.05 0.00 0.00 178.16 175.84 1krx h GLN 95 N 0.00 0.55 0.00 4.88 3.07 -0.90 -3.21 115.11 119.49 1krx h GLN 95 Ca -0.00 -0.54 0.00 0.00 0.09 0.00 0.00 58.65 58.20 1krx h GLN 95 Cb 0.07 0.14 0.00 0.00 0.08 0.00 0.00 27.48 27.77 1krx h GLN 95 CO 0.00 1.17 0.00 -0.56 0.09 0.00 0.00 178.83 179.53 1krx h GLN 96 N 0.13 0.00 0.00 0.06 3.07 -1.22 -3.46 115.11 113.69 1krx h GLN 96 Ca -0.08 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.66 1krx h GLN 96 Cb 1.39 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.95 1krx h GLN 96 CO 0.14 0.00 0.00 0.41 0.09 0.00 0.00 178.83 179.47 1krx n GLY 97 N 0.91 1.40 3.67 0.06 0.00 -0.82 -4.03 105.19 106.37 1krx n GLY 97 Ca 0.04 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 1krx n GLY 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1krx n ALA 98 N 0.00 0.86 -0.01 4.61 0.00 0.59 -3.73 120.51 122.84 1krx n ALA 98 Ca 0.00 0.22 -0.10 0.00 0.00 0.00 0.00 53.44 53.57 1krx n ALA 98 Cb 0.00 -2.20 -0.08 0.00 0.00 0.00 0.00 19.45 17.17 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 1.73 -0.09 0.00 0.00 3.57 -1.27 -3.42 116.94 117.46 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 1.31 0.03 0.00 0.00 2.79 0.00 0.00 35.95 40.08 1krx h PHE 99 CO 0.45 0.44 0.00 -3.47 -2.23 0.00 0.00 178.31 173.50 1krx n ASP 100 N -4.79 0.00 -3.91 0.41 -0.08 -1.18 -5.04 116.55 101.95 1krx n ASP 100 Ca -0.07 0.00 -0.27 0.00 -1.51 0.00 0.00 54.79 52.94 1krx n ASP 100 Cb 0.28 0.00 -0.17 0.00 2.34 0.00 0.00 41.12 43.57 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 1.58 -0.18 -0.67 1.51 -1.26 -2.88 117.35 112.46 1krx s TYR 101 Ca 0.00 -0.85 -0.08 0.00 -1.01 0.00 0.00 57.07 55.13 1krx s TYR 101 Cb 0.00 -1.28 -0.04 0.00 -0.11 0.00 0.00 41.96 40.53 1krx s TYR 101 CO 0.00 -0.55 0.08 -1.17 -1.11 0.00 0.00 175.55 172.80 1krx s LEU 102 N 1.68 3.96 1.07 -1.29 2.96 0.38 -4.95 118.68 122.48 1krx s LEU 102 Ca 0.04 0.15 -0.22 0.00 -0.22 0.00 0.00 54.13 53.89 1krx s LEU 102 Cb -0.13 -2.00 -0.01 0.00 0.50 0.00 0.00 46.19 44.55 1krx s LEU 102 CO -0.08 0.20 -0.55 -2.65 -1.32 0.00 0.00 176.35 171.95 1krx n PRO 103 N 3.36 -0.93 -0.31 0.98 -0.02 -1.26 -2.63 135.00 134.19 1krx n PRO 103 Ca -0.17 -0.26 0.12 0.00 -2.02 0.00 0.00 63.50 61.17 1krx n PRO 103 Cb 0.52 -1.44 0.25 0.00 -0.02 0.00 0.00 33.50 32.82 1krx n PRO 103 CO 0.00 0.00 0.00 -0.22 1.98 0.00 0.00 175.50 177.26 1krx h LYS 104 N -1.64 0.08 -6.40 -0.52 1.63 -1.30 -3.40 116.57 105.03 1krx h LYS 104 Ca -0.48 -0.00 -0.52 0.00 -0.85 0.00 0.00 60.65 58.80 1krx h LYS 104 Cb 1.37 -0.02 0.23 0.00 -0.60 0.00 0.00 32.23 33.21 1krx h LYS 104 CO 0.32 0.05 -1.41 -2.30 -3.45 0.00 0.00 179.45 172.66 1krx n PRO 105 N -5.39 -0.40 0.00 1.90 -0.02 -1.26 -4.84 135.00 124.99 1krx n PRO 105 Ca 0.20 -0.10 0.00 0.00 -2.02 0.00 0.00 63.50 61.58 1krx n PRO 105 Cb 0.66 -1.43 0.00 0.00 -0.02 0.00 0.00 33.50 32.71 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 -3.39 0.00 -0.60 6.00 7.35 -1.26 -4.93 117.46 120.63 1krx n PHE 106 Ca 0.01 0.00 0.02 0.00 -0.76 0.00 0.00 57.45 56.72 1krx n PHE 106 Cb 0.59 0.00 -0.00 0.00 0.35 0.00 0.00 39.48 40.42 1krx n PHE 106 CO 0.00 0.00 0.00 -0.40 -0.76 0.00 0.00 176.76 175.60 1krx n ASP 107 N 0.00 -1.25 -0.03 -2.13 5.75 -1.26 -0.90 116.55 116.73 1krx n ASP 107 Ca 0.00 0.12 -0.12 0.00 -0.01 0.00 0.00 54.79 54.78 1krx n ASP 107 Cb 0.00 -0.52 -0.08 0.00 -1.03 0.00 0.00 41.12 39.49 1krx n ASP 107 CO 0.00 0.00 0.00 0.40 -0.11 0.00 0.00 177.20 177.49 1krx h ILE 108 N -0.10 1.31 -0.11 2.12 5.03 -1.96 0.13 117.51 123.93 1krx h ILE 108 Ca 0.00 -1.02 0.04 0.00 -0.12 0.00 0.00 64.86 63.77 1krx h ILE 108 Cb 0.10 1.79 -0.06 0.00 -3.03 0.00 0.00 36.82 35.62 1krx h ILE 108 CO 0.00 0.29 -0.42 -0.78 -0.68 0.00 0.00 178.15 176.56 1krx h ASP 109 N -0.16 -1.31 1.23 1.72 3.58 -1.98 1.07 116.42 120.57 1krx h ASP 109 Ca 0.02 0.17 -0.15 0.00 0.42 0.00 0.00 57.03 57.50 1krx h ASP 109 Cb 0.47 0.53 -0.02 0.00 1.72 0.00 0.00 39.33 42.03 1krx h ASP 109 CO 0.01 -0.43 -0.69 -0.33 -2.88 0.00 0.00 179.24 174.92 1krx h GLU 110 N -0.51 0.00 0.00 0.28 4.39 -1.16 -2.74 114.58 114.85 1krx h GLU 110 Ca 0.07 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.71 1krx h GLU 110 Cb 0.63 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.27 1krx h GLU 110 CO -0.38 0.69 -0.42 0.00 -1.16 0.00 0.00 179.01 177.74 1krx h ALA 111 N 1.31 0.07 -0.28 3.43 0.00 0.12 -3.07 119.26 120.83 1krx h ALA 111 Ca -0.01 -0.60 0.02 0.00 0.00 0.00 0.00 54.91 54.33 1krx h ALA 111 Cb 1.50 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 19.55 1krx h ALA 111 CO 0.09 0.27 0.19 0.28 0.00 0.00 0.00 179.25 180.08 1krx h VAL 112 N -1.00 1.01 0.26 0.00 2.07 0.11 0.51 116.25 119.21 1krx h VAL 112 Ca -0.10 -0.10 -0.01 0.00 0.82 0.00 0.00 66.70 67.31 1krx h VAL 112 Cb 0.81 0.70 0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1krx h VAL 112 CO -0.06 0.05 -0.12 0.00 0.02 0.00 0.00 177.57 177.46 1krx h ALA 113 N 1.84 -0.34 0.00 1.67 0.00 -1.51 -1.79 119.26 119.12 1krx h ALA 113 Ca 0.12 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1krx h ALA 113 Cb 0.11 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 1krx h ALA 113 CO -0.02 -0.67 -0.03 1.25 0.00 0.00 0.00 179.25 179.78 1krx h LEU 114 N -0.39 0.00 0.05 0.00 5.85 -1.23 -3.19 115.31 116.41 1krx h LEU 114 Ca -0.04 0.00 -0.11 0.00 0.84 0.00 0.00 57.88 58.57 1krx h LEU 114 Cb 0.30 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.34 1krx h LEU 114 CO 0.06 0.03 -0.48 1.62 -0.34 0.00 0.00 178.44 179.33 1krx h VAL 115 N 0.00 1.57 -0.41 1.05 3.04 0.24 -2.97 116.25 118.76 1krx h VAL 115 Ca -0.00 -2.28 -0.01 0.00 -1.01 0.00 0.00 66.70 63.40 1krx h VAL 115 Cb 0.80 3.04 -0.02 0.00 -2.01 0.00 0.00 31.29 33.10 1krx h VAL 115 CO 0.00 0.63 0.21 -0.33 -1.01 0.00 0.00 177.57 177.08 1krx h GLU 116 N -0.49 0.58 0.00 4.17 5.08 -1.42 -1.70 114.58 120.81 1krx h GLU 116 Ca -0.08 -0.08 -0.02 0.00 -1.00 0.00 0.00 59.36 58.19 1krx h GLU 116 Cb 1.30 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 30.44 1krx h GLU 116 CO 0.09 0.49 -0.08 0.07 -1.00 0.00 0.00 179.01 178.58 1krx h ARG 117 N 0.53 0.00 0.08 2.33 0.11 -1.68 0.51 114.38 116.26 1krx h ARG 117 Ca 0.14 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 60.22 1krx h ARG 117 Cb 0.08 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.16 1krx h ARG 117 CO -0.02 0.08 -0.04 0.00 0.10 0.00 0.00 179.97 180.09 1krx h ALA 118 N 1.92 -0.11 -0.03 0.08 0.00 -1.16 -2.48 119.26 117.48 1krx h ALA 118 Ca -0.00 -0.28 -0.09 0.00 0.00 0.00 0.00 54.91 54.54 1krx h ALA 118 Cb 0.20 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1krx h ALA 118 CO 0.01 -0.24 -0.40 0.82 0.00 0.00 0.00 179.25 179.44 1krx h ILE 119 N -0.75 1.30 -0.55 0.00 2.04 -1.14 -2.91 117.51 115.49 1krx h ILE 119 Ca -0.01 -1.42 -0.07 0.00 1.00 0.00 0.00 64.86 64.36 1krx h ILE 119 Cb 0.59 1.72 -0.02 0.00 -0.74 0.00 0.00 36.82 38.37 1krx h ILE 119 CO 0.02 0.41 0.08 0.28 0.00 0.00 0.00 178.15 178.94 1krx h SER 120 N 0.06 0.89 -0.07 1.72 0.02 -0.95 0.80 113.55 116.01 1krx h SER 120 Ca 0.00 -0.26 -0.01 0.00 -0.84 0.00 0.00 61.79 60.68 1krx h SER 120 Cb 0.74 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 63.04 1krx h SER 120 CO 0.06 0.93 0.03 0.45 -1.14 0.00 0.00 176.83 177.15 1krx h HIS 121 N 0.81 0.16 0.00 3.45 3.86 -1.24 -3.06 115.15 119.13 1krx h HIS 121 Ca 0.17 -0.00 -0.19 0.00 -1.16 0.00 0.00 60.37 59.19 1krx h HIS 121 Cb 0.42 -0.05 -0.03 0.00 1.06 0.00 0.00 27.41 28.81 1krx h HIS 121 CO 0.03 0.15 -1.03 1.88 0.86 0.00 0.00 177.93 179.82 1krx h TYR 122 N 0.16 0.00 -3.39 2.45 0.05 -1.41 -3.51 116.97 111.33 1krx h TYR 122 Ca 0.04 0.00 0.34 0.00 0.05 0.00 0.00 58.73 59.16 1krx h TYR 122 Cb 0.07 0.00 -0.17 0.00 1.01 0.00 0.00 36.73 37.65 1krx h TYR 122 CO 0.00 1.38 -1.10 1.04 -1.05 0.00 0.00 178.16 178.43 1krx n GLN 123 N -4.47 -3.13 0.00 4.88 6.02 0.27 -5.12 117.38 115.83 1krx n GLN 123 Ca -0.28 2.49 0.00 0.00 -0.01 0.00 0.00 57.00 59.20 1krx n GLN 123 Cb 0.64 -3.72 0.00 0.00 1.02 0.00 0.00 30.24 28.17 1krx n GLN 123 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14