#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 1.95 0.00 0.03 0.74 -1.26 -5.06 119.66 116.06 1krx s GLN 2 Ca 0.00 -1.74 0.00 0.00 0.05 0.00 0.00 55.36 53.67 1krx s GLN 2 Cb 0.00 0.46 0.00 0.00 1.10 0.00 0.00 33.01 34.57 1krx s GLN 2 CO 0.00 -0.82 0.00 -2.13 -0.55 0.00 0.00 175.29 171.79 1krx n ARG 3 N -0.57 0.00 -2.07 1.67 0.63 -1.26 -5.08 116.66 109.99 1krx n ARG 3 Ca 0.00 0.00 -0.01 0.00 -0.92 0.00 0.00 57.85 56.92 1krx n ARG 3 Cb 0.61 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.52 1krx n ARG 3 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1krx n GLY 4 N -0.35 -0.73 3.31 5.14 0.00 -1.26 -4.65 105.19 106.64 1krx n GLY 4 Ca 0.00 0.15 -0.38 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 -2.63 3.87 -0.25 -0.61 1.09 -1.26 0.39 121.20 121.79 1krx s ILE 5 Ca 0.02 -0.91 -0.06 0.00 -1.10 0.00 0.00 60.65 58.60 1krx s ILE 5 Cb -0.01 -3.09 -0.01 0.00 -1.06 0.00 0.00 42.46 38.29 1krx s ILE 5 CO 0.29 -0.05 0.03 0.54 -0.10 0.00 0.00 174.94 175.64 1krx s VAL 6 N 1.45 3.81 -0.07 2.92 0.11 0.20 0.11 120.40 128.94 1krx s VAL 6 Ca 0.00 -0.46 0.00 0.00 -2.93 0.00 0.00 61.98 58.60 1krx s VAL 6 Cb -0.18 -2.82 -0.03 0.00 -1.53 0.00 0.00 36.38 31.81 1krx s VAL 6 CO 0.03 0.30 -0.05 0.26 -3.33 0.00 0.00 175.10 172.30 1krx s TRP 7 N 1.52 2.99 0.04 1.54 0.52 -1.02 -2.36 118.94 122.18 1krx s TRP 7 Ca 0.05 0.06 0.07 0.00 0.02 0.00 0.00 56.10 56.30 1krx s TRP 7 Cb -0.15 -1.72 -0.02 0.00 -1.15 0.00 0.00 33.47 30.42 1krx s TRP 7 CO 0.00 0.37 -0.20 0.08 0.02 0.00 0.00 176.95 177.22 1krx s VAL 8 N -0.84 1.62 -0.24 4.03 1.01 0.93 -0.21 120.40 126.70 1krx s VAL 8 Ca 0.13 -1.17 -0.02 0.00 0.00 0.00 0.00 61.98 60.91 1krx s VAL 8 Cb -0.11 -1.41 0.07 0.00 0.00 0.00 0.00 36.38 34.93 1krx s VAL 8 CO 0.02 0.19 0.05 -0.69 0.00 0.00 0.00 175.10 174.67 1krx s VAL 9 N -0.80 0.70 0.00 2.92 1.01 0.70 0.09 120.40 125.02 1krx s VAL 9 Ca 0.07 -0.87 0.00 0.00 0.00 0.00 0.00 61.98 61.18 1krx s VAL 9 Cb -0.09 -1.29 0.00 0.00 0.00 0.00 0.00 36.38 35.00 1krx s VAL 9 CO 0.02 -0.35 0.00 -0.67 0.00 0.00 0.00 175.10 174.09 1krx n ASP 10 N 4.96 0.00 0.00 3.32 -0.08 -1.15 0.40 116.55 124.00 1krx n ASP 10 Ca -0.07 0.00 0.05 0.00 -1.51 0.00 0.00 54.79 53.26 1krx n ASP 10 Cb 0.45 0.00 0.28 0.00 2.34 0.00 0.00 41.12 44.19 1krx n ASP 10 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 1krx n ASP 11 N 0.00 0.00 0.00 1.67 9.92 -1.26 -3.83 116.55 123.05 1krx n ASP 11 Ca 0.00 -0.18 0.00 0.00 -0.53 0.00 0.00 54.79 54.08 1krx n ASP 11 Cb 0.00 -0.08 0.00 0.00 -0.64 0.00 0.00 41.12 40.40 1krx n ASP 11 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 1krx n ASP 12 N -1.08 -0.42 0.00 -2.24 2.03 -1.26 -4.67 116.55 108.92 1krx n ASP 12 Ca 0.07 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.38 1krx n ASP 12 Cb 0.05 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.45 1krx n ASP 12 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1krx n SER 13 N -2.53 0.00 0.18 1.67 2.88 -1.26 -0.22 113.62 114.34 1krx n SER 13 Ca 0.00 0.00 -0.15 0.00 -1.33 0.00 0.00 58.87 57.39 1krx n SER 13 Cb 0.00 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 63.39 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 -1.00 0.13 -3.46 0.87 -2.00 0.52 113.55 108.61 1krx h SER 14 Ca 0.00 0.10 -0.05 0.00 -1.23 0.00 0.00 61.79 60.61 1krx h SER 14 Cb 0.00 0.35 -0.01 0.00 -0.44 0.00 0.00 62.40 62.31 1krx h SER 14 CO 0.00 -0.47 -0.18 0.40 -0.53 0.00 0.00 176.83 176.05 1krx h ILE 15 N -0.67 1.16 0.14 2.23 1.08 -0.92 -2.90 117.51 117.63 1krx h ILE 15 Ca -0.00 -0.76 -0.01 0.00 -0.39 0.00 0.00 64.86 63.71 1krx h ILE 15 Cb 0.64 1.32 0.00 0.00 -3.07 0.00 0.00 36.82 35.71 1krx h ILE 15 CO -0.13 0.22 -0.07 -0.09 -0.69 0.00 0.00 178.15 177.40 1krx h ARG 16 N 0.10 -0.18 -0.96 2.37 2.43 -1.28 -2.84 114.38 114.02 1krx h ARG 16 Ca 0.02 0.01 0.13 0.00 -0.81 0.00 0.00 59.98 59.33 1krx h ARG 16 Cb 0.38 0.04 -0.09 0.00 -0.42 0.00 0.00 29.97 29.88 1krx h ARG 16 CO 0.03 0.28 0.58 2.35 -1.51 0.00 0.00 179.97 181.69 1krx h TRP 17 N -0.77 1.05 0.37 2.20 7.01 0.06 0.54 115.95 126.41 1krx h TRP 17 Ca -0.02 0.03 -0.02 0.00 2.11 0.00 0.00 58.89 61.00 1krx h TRP 17 Cb 0.54 -0.32 0.00 0.00 -2.10 0.00 0.00 29.16 27.28 1krx h TRP 17 CO 0.09 0.38 -0.18 0.28 -2.79 0.00 0.00 178.44 176.22 1krx h VAL 18 N 0.89 0.46 0.00 2.65 2.07 -1.59 -3.11 116.25 117.61 1krx h VAL 18 Ca 0.49 -0.66 -0.04 0.00 0.82 0.00 0.00 66.70 67.31 1krx h VAL 18 Cb 0.53 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 30.99 1krx h VAL 18 CO -0.29 0.09 -0.19 0.25 0.02 0.00 0.00 177.57 177.45 1krx h LEU 19 N -0.95 0.00 0.60 2.57 5.85 -1.36 -1.92 115.31 120.10 1krx h LEU 19 Ca -0.05 0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.64 1krx h LEU 19 Cb 0.53 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.57 1krx h LEU 19 CO 0.08 0.19 -0.29 1.05 -0.34 0.00 0.00 178.44 179.14 1krx h GLU 20 N 0.00 -0.77 0.11 1.25 4.11 0.03 -2.67 114.58 116.63 1krx h GLU 20 Ca -0.00 0.05 -0.01 0.00 0.07 0.00 0.00 59.36 59.48 1krx h GLU 20 Cb 0.77 0.18 0.00 0.00 0.50 0.00 0.00 28.75 30.20 1krx h GLU 20 CO 0.03 -0.49 -0.05 0.00 0.07 0.00 0.00 179.01 178.57 1krx h ARG 21 N -1.17 -0.14 0.04 1.06 2.47 -1.62 -2.21 114.38 112.81 1krx h ARG 21 Ca -0.08 0.01 0.03 0.00 -1.26 0.00 0.00 59.98 58.68 1krx h ARG 21 Cb 0.64 0.03 -0.05 0.00 -1.65 0.00 0.00 29.97 28.95 1krx h ARG 21 CO 0.13 0.36 -0.36 0.00 0.56 0.00 0.00 179.97 180.67 1krx h ALA 22 N -0.26 -0.57 0.00 0.04 0.00 -1.52 0.48 119.26 117.44 1krx h ALA 22 Ca -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1krx h ALA 22 Cb 0.56 0.62 -0.00 0.00 0.00 0.00 0.00 17.79 18.97 1krx h ALA 22 CO 0.02 -0.89 -0.04 1.25 0.00 0.00 0.00 179.25 179.59 1krx h LEU 23 N -0.54 0.00 -0.67 0.00 5.85 -1.62 -1.18 115.31 117.15 1krx h LEU 23 Ca 0.05 0.00 -0.14 0.00 0.84 0.00 0.00 57.88 58.63 1krx h LEU 23 Cb 0.61 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.63 1krx h LEU 23 CO -0.26 0.04 -0.48 0.00 -0.34 0.00 0.00 178.44 177.40 1krx h ALA 24 N 1.96 0.85 0.00 1.25 0.00 -0.33 -2.39 119.26 120.60 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 0.33 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 1krx h ALA 24 CO 0.01 0.66 -0.08 0.78 0.00 0.00 0.00 179.25 180.62 1krx h GLY 25 N 1.16 0.00 2.00 0.00 0.00 0.24 0.34 103.07 106.81 1krx h GLY 25 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.35 1krx h GLY 25 CO 0.09 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.63 1krx h ALA 26 N 1.92 1.00 0.00 3.60 0.00 -1.40 -3.47 119.26 120.91 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 0.18 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.97 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 0.91 1.54 3.52 0.00 0.00 0.11 -5.12 105.19 106.15 1krx n GLY 27 Ca 0.04 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.81 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 2.68 -0.47 0.99 1.02 -1.19 -4.80 118.68 116.91 1krx s LEU 28 Ca 0.00 -1.21 -0.23 0.00 0.02 0.00 0.00 54.13 52.72 1krx s LEU 28 Cb 0.00 -0.91 0.03 0.00 0.02 0.00 0.00 46.19 45.33 1krx s LEU 28 CO 0.00 -0.25 0.79 -0.89 0.02 0.00 0.00 176.35 176.02 1krx s THR 29 N -2.71 4.64 -0.33 5.49 2.01 0.16 -4.33 115.64 120.57 1krx s THR 29 Ca 0.32 0.32 -0.11 0.00 0.31 0.00 0.00 61.69 62.53 1krx s THR 29 Cb 0.03 -4.35 -0.01 0.00 0.01 0.00 0.00 72.50 68.18 1krx s THR 29 CO 0.16 -0.78 0.20 0.00 -0.69 0.00 0.00 174.62 173.51 1krx s THR 31 N 1.68 0.62 0.32 0.00 -1.32 -0.99 -4.80 115.64 111.15 1krx s THR 31 Ca 0.05 -0.21 0.07 0.00 -1.21 0.00 0.00 61.69 60.39 1krx s THR 31 Cb -0.17 -0.61 -0.03 0.00 -1.51 0.00 0.00 72.50 70.18 1krx s THR 31 CO 0.09 0.23 0.28 0.42 -2.21 0.00 0.00 174.62 173.43 1krx s THR 32 N 0.62 3.72 0.29 5.08 -4.23 -1.26 -0.05 115.64 119.82 1krx s THR 32 Ca -0.09 -1.36 0.03 0.00 -1.18 0.00 0.00 61.69 59.09 1krx s THR 32 Cb -0.12 -3.24 -0.04 0.00 1.34 0.00 0.00 72.50 70.44 1krx s THR 32 CO 0.01 -0.21 0.15 -0.36 -0.54 0.00 0.00 174.62 173.67 1krx s PHE 33 N -2.27 1.57 0.08 3.99 0.40 0.11 -4.89 117.98 116.97 1krx s PHE 33 Ca 0.40 -1.34 -0.23 0.00 -0.60 0.00 0.00 56.93 55.16 1krx s PHE 33 Cb -0.06 -0.85 -0.14 0.00 0.51 0.00 0.00 43.02 42.48 1krx s PHE 33 CO 0.26 -0.50 1.68 1.05 0.70 0.00 0.00 175.22 178.41 1krx h GLU 34 N 2.26 0.06 0.00 0.44 -0.00 -1.88 -3.05 114.58 112.41 1krx h GLU 34 Ca -0.34 -0.01 0.00 0.00 -0.00 0.00 0.00 59.36 59.01 1krx h GLU 34 Cb 1.25 -0.01 0.00 0.00 -0.00 0.00 0.00 28.75 29.99 1krx h GLU 34 CO 0.53 0.12 0.00 0.09 -0.00 0.00 0.00 179.01 179.75 1krx n ASN 35 N -5.02 0.00 0.05 3.06 3.02 -1.25 -4.12 115.26 111.00 1krx n ASN 35 Ca -0.06 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.49 1krx n ASN 35 Cb 0.07 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.24 1krx n ASN 35 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1krx n GLY 36 N -0.85 -1.80 0.39 7.41 0.00 -1.26 -3.82 105.19 105.27 1krx n GLY 36 Ca 0.00 0.58 0.21 0.00 0.00 0.00 0.00 46.02 46.80 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 0.05 -0.35 1.61 -0.26 -1.96 -1.90 115.58 112.76 1krx h ASN 37 Ca 0.00 0.00 0.05 0.00 -0.56 0.00 0.00 56.30 55.79 1krx h ASN 37 Cb 0.00 -0.01 -0.04 0.00 -1.06 0.00 0.00 38.32 37.21 1krx h ASN 37 CO 0.00 0.03 0.09 -0.08 -1.06 0.00 0.00 177.43 176.40 1krx h GLU 38 N 0.06 0.21 -0.96 0.81 4.81 -1.97 -1.64 114.58 115.89 1krx h GLU 38 Ca 0.29 -0.01 0.15 0.00 -0.13 0.00 0.00 59.36 59.66 1krx h GLU 38 Cb 1.09 -0.05 -0.09 0.00 0.63 0.00 0.00 28.75 30.32 1krx h GLU 38 CO -0.02 0.14 0.58 0.28 -0.73 0.00 0.00 179.01 179.26 1krx h VAL 39 N 0.22 0.80 -0.86 0.32 2.07 -1.73 -0.12 116.25 116.95 1krx h VAL 39 Ca 0.17 -0.28 0.11 0.00 0.82 0.00 0.00 66.70 67.52 1krx h VAL 39 Cb 0.17 -0.10 -0.08 0.00 -1.52 0.00 0.00 31.29 29.77 1krx h VAL 39 CO -0.20 0.15 0.48 -0.07 0.02 0.00 0.00 177.57 177.95 1krx h LEU 40 N 0.82 0.66 0.19 2.57 3.38 -1.37 1.16 115.31 122.72 1krx h LEU 40 Ca 0.52 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.55 1krx h LEU 40 Cb 0.68 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.36 1krx h LEU 40 CO -0.33 0.35 -0.13 0.00 0.09 0.00 0.00 178.44 178.41 1krx h ALA 41 N 1.50 -0.31 0.00 1.53 0.00 -0.85 -1.37 119.26 119.77 1krx h ALA 41 Ca 0.43 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 55.20 1krx h ALA 41 Cb 0.47 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1krx h ALA 41 CO -0.29 -0.68 -0.42 0.00 0.00 0.00 0.00 179.25 177.86 1krx h ALA 42 N 0.47 1.10 0.00 0.00 0.00 -1.14 -2.90 119.26 116.80 1krx h ALA 42 Ca -0.01 -0.38 -0.07 0.00 0.00 0.00 0.00 54.91 54.45 1krx h ALA 42 Cb 0.28 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1krx h ALA 42 CO 0.00 0.52 -0.33 -0.07 0.00 0.00 0.00 179.25 179.38 1krx h LEU 43 N 0.00 0.00 -1.76 0.00 3.38 0.19 -2.78 115.31 114.34 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 0.85 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.60 1krx h LEU 43 CO 0.05 0.33 0.21 0.00 0.09 0.00 0.00 178.44 179.13 1krx h ALA 44 N 1.67 1.19 0.00 1.53 0.00 -1.05 -0.93 119.26 121.68 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 0.64 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.43 1krx h ALA 44 CO 0.04 -0.19 0.00 0.43 0.00 0.00 0.00 179.25 179.54 1krx n SER 45 N -2.59 0.77 -3.61 0.00 7.64 -1.06 -5.08 113.62 109.68 1krx n SER 45 Ca -0.02 -1.00 -0.08 0.00 1.01 0.00 0.00 58.87 58.79 1krx n SER 45 Cb 0.26 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.44 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 -0.00 1.22 -0.13 1.43 2.20 -0.35 -5.16 119.74 118.94 1krx s LYS 46 Ca 0.00 -0.56 -0.04 0.00 -0.36 0.00 0.00 55.97 55.01 1krx s LYS 46 Cb 0.00 0.48 0.05 0.00 -1.51 0.00 0.00 37.83 36.85 1krx s LYS 46 CO 0.00 -0.55 0.07 0.99 -0.36 0.00 0.00 175.35 175.50 1krx s THR 47 N -3.48 0.02 0.75 3.43 2.01 -1.26 -4.05 115.64 113.06 1krx s THR 47 Ca 0.07 -0.04 -0.12 0.00 0.31 0.00 0.00 61.69 61.91 1krx s THR 47 Cb -0.02 -0.52 0.05 0.00 0.01 0.00 0.00 72.50 72.02 1krx s THR 47 CO -0.04 -0.11 1.10 -2.16 -0.69 0.00 0.00 174.62 172.72 1krx s PRO 48 N 2.10 2.30 0.24 4.92 0.04 -1.26 -4.96 135.00 138.38 1krx s PRO 48 Ca 0.03 1.28 0.14 0.00 0.04 0.00 0.00 61.00 62.48 1krx s PRO 48 Cb -0.15 -1.90 0.01 0.00 0.04 0.00 0.00 34.50 32.50 1krx s PRO 48 CO -0.07 -1.62 1.38 -0.44 0.04 0.00 0.00 177.00 176.29 1krx h ASP 49 N -0.84 0.00 -2.05 6.66 3.32 0.46 -3.43 116.42 120.54 1krx h ASP 49 Ca -0.44 0.00 -0.32 0.00 0.02 0.00 0.00 57.03 56.28 1krx h ASP 49 Cb 1.24 0.00 -0.32 0.00 0.22 0.00 0.00 39.33 40.47 1krx h ASP 49 CO 0.51 0.59 -0.64 0.54 -1.72 0.00 0.00 179.24 178.53 1krx s VAL 50 N -2.91 -0.41 0.36 -1.35 0.11 -0.97 -4.63 120.40 110.59 1krx s VAL 50 Ca 0.03 -0.58 -0.11 0.00 -2.93 0.00 0.00 61.98 58.39 1krx s VAL 50 Cb 0.08 -0.92 -0.07 0.00 -1.53 0.00 0.00 36.38 33.94 1krx s VAL 50 CO 0.76 -0.47 0.73 -0.22 -3.33 0.00 0.00 175.10 172.57 1krx s LEU 51 N 2.18 3.95 -0.14 2.54 2.96 0.20 -2.42 118.68 127.93 1krx s LEU 51 Ca 0.11 1.13 -0.02 0.00 -0.22 0.00 0.00 54.13 55.13 1krx s LEU 51 Cb -0.14 -3.98 0.05 0.00 0.50 0.00 0.00 46.19 42.62 1krx s LEU 51 CO -0.26 -0.30 0.02 -0.22 -1.32 0.00 0.00 176.35 174.27 1krx s LEU 52 N -3.47 0.92 -0.07 -0.68 0.20 0.71 0.12 118.68 116.40 1krx s LEU 52 Ca 0.51 -0.50 0.03 0.00 0.69 0.00 0.00 54.13 54.86 1krx s LEU 52 Cb -0.10 -0.54 -0.02 0.00 -0.43 0.00 0.00 46.19 45.10 1krx s LEU 52 CO 0.26 -0.25 -0.15 -0.55 -0.29 0.00 0.00 176.35 175.36 1krx s SER 53 N 1.90 3.90 0.00 3.68 0.15 0.16 0.25 113.70 123.74 1krx s SER 53 Ca 0.02 -0.27 0.19 0.00 0.70 0.00 0.00 55.95 56.58 1krx s SER 53 Cb -0.15 -1.02 0.97 0.00 -1.71 0.00 0.00 66.02 64.11 1krx s SER 53 CO -0.07 0.29 1.64 -0.67 1.20 0.00 0.00 173.24 175.63 1krx n ASP 54 N 2.68 0.47 -3.37 5.45 -0.08 0.16 -1.12 116.55 120.75 1krx n ASP 54 Ca -0.17 -1.52 -0.27 0.00 -1.51 0.00 0.00 54.79 51.32 1krx n ASP 54 Cb 0.52 -0.03 0.03 0.00 2.34 0.00 0.00 41.12 43.98 1krx n ASP 54 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1krx n ILE 55 N -0.47 -4.08 0.00 5.18 3.06 -1.26 -4.48 119.36 117.31 1krx n ILE 55 Ca 0.14 0.27 0.00 0.00 -2.50 0.00 0.00 62.75 60.67 1krx n ILE 55 Cb 0.14 -3.72 0.00 0.00 0.54 0.00 0.00 39.64 36.60 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 0.19 0.00 0.18 9.51 0.63 -1.17 -4.42 116.66 121.58 1krx n ARG 56 Ca -0.05 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.88 1krx n ARG 56 Cb 0.61 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.52 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 -0.30 -0.14 1.56 0.46 -4.93 117.12 113.77 1krx n MET 57 Ca 0.00 0.00 -0.28 0.00 -0.27 0.00 0.00 57.70 57.15 1krx n MET 57 Cb 0.00 0.00 0.27 0.00 2.15 0.00 0.00 33.22 35.64 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 -3.29 -4.24 0.08 2.12 -0.04 -0.67 -4.83 135.00 124.13 1krx n PRO 58 Ca 0.00 -1.26 -0.09 0.00 -0.04 0.00 0.00 63.50 62.12 1krx n PRO 58 Cb 0.00 -1.86 -0.05 0.00 -0.04 0.00 0.00 33.50 31.55 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 -3.41 -1.16 -5.10 0.55 0.00 -1.96 -2.67 103.07 89.31 1krx h GLY 59 Ca -0.39 0.57 -0.33 0.00 0.00 0.00 0.00 47.33 47.17 1krx h GLY 59 CO 0.25 -0.36 2.00 -0.13 0.00 0.00 0.00 176.54 178.30 1krx n MET 60 N -4.03 2.01 0.00 4.80 0.00 -1.26 -4.79 117.12 113.85 1krx n MET 60 Ca -0.05 -1.30 0.00 0.00 -0.00 0.00 0.00 57.70 56.36 1krx n MET 60 Cb 0.22 -2.31 0.00 0.00 0.00 0.00 0.00 33.22 31.14 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 3.72 0.00 0.00 6.12 8.00 -1.01 -1.90 116.55 131.48 1krx n ASP 61 Ca 0.43 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.93 1krx n ASP 61 Cb 0.26 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.36 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 0.30 0.44 0.00 -1.26 0.18 105.19 104.84 1krx n GLY 62 Ca 0.00 -0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.17 1krx n GLY 62 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1krx h LEU 63 N 0.00 0.00 -1.59 0.99 4.07 -1.71 -0.68 115.31 116.40 1krx h LEU 63 Ca 0.00 0.00 0.15 0.00 0.08 0.00 0.00 57.88 58.11 1krx h LEU 63 Cb 0.00 0.00 -0.05 0.00 1.08 0.00 0.00 40.66 41.69 1krx h LEU 63 CO 0.00 0.01 0.50 0.00 -1.08 0.00 0.00 178.44 177.87 1krx h ALA 64 N 1.99 2.12 -0.80 1.53 0.00 -1.85 0.35 119.26 122.61 1krx h ALA 64 Ca -0.00 -0.00 0.08 0.00 0.00 0.00 0.00 54.91 54.99 1krx h ALA 64 Cb 0.02 -0.06 -0.05 0.00 0.00 0.00 0.00 17.79 17.70 1krx h ALA 64 CO 0.00 -0.32 0.52 1.25 0.00 0.00 0.00 179.25 180.70 1krx h LEU 65 N 0.41 0.72 -0.40 0.00 5.85 -1.43 -0.64 115.31 119.81 1krx h LEU 65 Ca 0.37 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 59.06 1krx h LEU 65 Cb 0.85 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.72 1krx h LEU 65 CO -0.12 0.45 0.11 -0.07 -0.34 0.00 0.00 178.44 178.47 1krx h LEU 66 N 0.81 0.60 -0.82 2.25 -0.00 -0.44 -2.06 115.31 115.64 1krx h LEU 66 Ca 0.36 -0.22 0.06 0.00 -0.00 0.00 0.00 57.88 58.08 1krx h LEU 66 Cb 0.34 -0.16 -0.06 0.00 -0.00 0.00 0.00 40.66 40.78 1krx h LEU 66 CO -0.13 0.66 0.51 0.50 -0.00 0.00 0.00 178.44 179.97 1krx h LYS 67 N 0.51 0.90 -0.45 1.13 3.64 -0.91 -1.28 116.57 120.11 1krx h LYS 67 Ca 0.13 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 59.38 1krx h LYS 67 Cb 0.29 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 31.88 1krx h LYS 67 CO -0.00 0.60 -0.01 1.96 -2.27 0.00 0.00 179.45 179.72 1krx h GLN 68 N 0.93 0.75 -0.89 1.90 1.08 -1.07 -2.69 115.11 115.12 1krx h GLN 68 Ca 0.36 -0.20 -0.02 0.00 -1.45 0.00 0.00 58.65 57.34 1krx h GLN 68 Cb 0.16 -0.09 -0.04 0.00 -0.05 0.00 0.00 27.48 27.46 1krx h GLN 68 CO -0.17 0.77 0.49 0.82 -0.95 0.00 0.00 178.83 179.79 1krx h ILE 69 N 0.70 1.26 0.00 2.54 2.04 -0.53 0.08 117.51 123.60 1krx h ILE 69 Ca 0.14 -0.63 -0.11 0.00 1.00 0.00 0.00 64.86 65.26 1krx h ILE 69 Cb 0.45 0.05 -0.02 0.00 -0.74 0.00 0.00 36.82 36.56 1krx h ILE 69 CO 0.02 0.29 -0.51 0.07 0.00 0.00 0.00 178.15 178.02 1krx h LYS 70 N 1.25 0.00 0.21 2.37 5.09 -1.23 0.38 116.57 124.64 1krx h LYS 70 Ca 0.31 0.00 -0.32 0.00 0.09 0.00 0.00 60.65 60.73 1krx h LYS 70 Cb 0.02 0.00 0.03 0.00 0.10 0.00 0.00 32.23 32.38 1krx h LYS 70 CO -0.05 0.51 -1.40 1.96 -2.09 0.00 0.00 179.45 178.38 1krx h GLN 71 N 0.00 0.54 0.00 0.07 4.20 -1.09 -3.41 115.11 115.41 1krx h GLN 71 Ca -0.01 -0.86 0.00 0.00 0.06 0.00 0.00 58.65 57.85 1krx h GLN 71 Cb 1.02 0.31 0.00 0.00 0.30 0.00 0.00 27.48 29.11 1krx h GLN 71 CO 0.07 1.40 -0.70 0.54 -0.67 0.00 0.00 178.83 179.46 1krx n ARG 72 N -3.72 0.43 -2.28 1.46 3.00 -0.04 -5.00 116.66 110.51 1krx n ARG 72 Ca -0.15 0.28 -0.30 0.00 -0.01 0.00 0.00 57.85 57.67 1krx n ARG 72 Cb 1.07 -1.38 -0.01 0.00 0.00 0.00 0.00 32.46 32.14 1krx n ARG 72 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 1krx s HIS 73 N -2.42 3.55 0.00 -1.55 3.76 0.13 -5.05 115.29 113.71 1krx s HIS 73 Ca -0.20 1.21 0.00 0.00 -0.15 0.00 0.00 55.06 55.91 1krx s HIS 73 Cb 0.03 -2.62 0.00 0.00 1.11 0.00 0.00 32.58 31.10 1krx s HIS 73 CO 0.30 -0.45 0.40 -0.35 -0.85 0.00 0.00 174.74 173.80 1krx n PRO 74 N -2.16 0.00 -2.91 8.40 -0.04 -1.26 -4.07 135.00 132.96 1krx n PRO 74 Ca 0.05 0.19 -0.13 0.00 -0.04 0.00 0.00 63.50 63.57 1krx n PRO 74 Cb 0.54 -0.98 0.02 0.00 -0.04 0.00 0.00 33.50 33.04 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 -1.06 1.05 -1.97 0.54 2.81 -1.25 -4.78 117.12 112.47 1krx n MET 75 Ca 0.00 -2.95 -0.43 0.00 -1.81 0.00 0.00 57.70 52.51 1krx n MET 75 Cb 0.00 -1.29 -0.03 0.00 -0.71 0.00 0.00 33.22 31.19 1krx n MET 75 CO 0.00 0.00 0.00 -1.17 1.51 0.00 0.00 175.97 176.31 1krx s LEU 76 N -2.68 3.72 -0.09 4.03 2.96 -1.26 -4.68 118.68 120.67 1krx s LEU 76 Ca 0.32 1.61 -0.29 0.00 -0.22 0.00 0.00 54.13 55.54 1krx s LEU 76 Cb 0.38 -3.53 -0.05 0.00 0.50 0.00 0.00 46.19 43.49 1krx s LEU 76 CO -0.04 -1.51 1.66 -2.16 -1.32 0.00 0.00 176.35 172.98 1krx s PRO 77 N 5.27 4.08 0.11 0.98 0.04 -1.21 -4.37 135.00 139.89 1krx s PRO 77 Ca 0.80 2.08 0.10 0.00 0.04 0.00 0.00 61.00 64.03 1krx s PRO 77 Cb -0.26 -4.01 -0.04 0.00 0.04 0.00 0.00 34.50 30.23 1krx s PRO 77 CO 0.33 -0.97 -0.26 0.08 0.04 0.00 0.00 177.00 176.22 1krx s VAL 78 N 4.38 2.17 -0.25 -0.36 1.01 -1.26 -0.63 120.40 125.47 1krx s VAL 78 Ca 0.74 -1.66 0.00 0.00 0.00 0.00 0.00 61.98 61.06 1krx s VAL 78 Cb -0.32 -1.91 0.04 0.00 0.00 0.00 0.00 36.38 34.19 1krx s VAL 78 CO 0.30 0.12 -0.09 -0.63 0.00 0.00 0.00 175.10 174.80 1krx s ILE 79 N -1.02 2.57 -0.06 2.22 1.01 0.31 -0.09 121.20 126.14 1krx s ILE 79 Ca 0.13 -1.24 -0.15 0.00 0.00 0.00 0.00 60.65 59.38 1krx s ILE 79 Cb -0.10 -2.36 -0.05 0.00 0.01 0.00 0.00 42.46 39.96 1krx s ILE 79 CO 0.05 0.14 0.40 -0.63 0.00 0.00 0.00 174.94 174.90 1krx s ILE 80 N 1.24 5.13 -0.05 2.92 -1.09 -0.54 0.39 121.20 129.20 1krx s ILE 80 Ca -0.03 0.81 -0.19 0.00 -2.23 0.00 0.00 60.65 59.01 1krx s ILE 80 Cb -0.18 -3.72 -0.14 0.00 -1.58 0.00 0.00 42.46 36.84 1krx s ILE 80 CO -0.05 0.48 0.79 -0.03 -1.23 0.00 0.00 174.94 174.90 1krx h MET 81 N 5.60 -0.25 -6.20 2.79 1.85 -1.20 0.92 114.93 118.45 1krx h MET 81 Ca -0.47 0.02 -0.54 0.00 -0.61 0.00 0.00 59.70 58.10 1krx h MET 81 Cb 1.20 0.06 -0.06 0.00 0.43 0.00 0.00 31.60 33.22 1krx h MET 81 CO 0.68 0.13 -0.56 0.99 -0.40 0.00 0.00 176.91 177.75 1krx s THR 82 N -3.31 4.38 -0.26 -0.77 2.01 -1.26 -1.21 115.64 115.21 1krx s THR 82 Ca -0.11 -1.30 0.09 0.00 0.31 0.00 0.00 61.69 60.68 1krx s THR 82 Cb 0.00 -3.30 0.45 0.00 0.01 0.00 0.00 72.50 69.67 1krx s THR 82 CO 0.42 -0.24 1.19 0.00 -0.69 0.00 0.00 174.62 175.30 1krx n ALA 83 N -0.77 4.51 -1.37 7.40 0.00 -1.26 -4.81 120.51 124.21 1krx n ALA 83 Ca -0.08 -3.59 -0.06 0.00 0.00 0.00 0.00 53.44 49.71 1krx n ALA 83 Cb 0.56 -0.37 0.06 0.00 0.00 0.00 0.00 19.45 19.71 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 -0.78 -3.93 0.00 0.00 1.44 -1.26 -4.17 115.22 106.52 1krx n HIS 84 Ca 0.35 -0.35 0.00 0.00 -2.01 0.00 0.00 57.72 55.71 1krx n HIS 84 Cb 0.90 -0.29 0.00 0.00 0.12 0.00 0.00 29.99 30.72 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 -3.22 0.00 -3.16 4.39 2.88 -1.26 -4.39 113.62 108.86 1krx n SER 85 Ca 0.05 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 57.62 1krx n SER 85 Cb 0.17 0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 63.63 1krx n SER 85 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 1krx s ASP 86 N -2.37 -1.63 0.61 -3.46 1.01 -1.26 -5.00 116.67 104.57 1krx s ASP 86 Ca 0.00 0.09 0.26 0.00 0.71 0.00 0.00 52.55 53.61 1krx s ASP 86 Cb 0.00 2.03 1.23 0.00 1.01 0.00 0.00 42.92 47.19 1krx s ASP 86 CO 0.00 -0.29 1.66 0.25 0.21 0.00 0.00 175.17 177.00 1krx h LEU 87 N 7.89 0.00 -0.92 1.23 7.12 -1.77 -1.06 115.31 127.81 1krx h LEU 87 Ca -0.00 0.00 0.23 0.00 0.13 0.00 0.00 57.88 58.23 1krx h LEU 87 Cb 1.19 0.00 -0.12 0.00 -0.53 0.00 0.00 40.66 41.19 1krx h LEU 87 CO 0.14 0.00 0.44 0.44 -0.13 0.00 0.00 178.44 179.33 1krx h ASP 88 N 0.00 0.40 0.84 1.25 3.32 -1.94 0.40 116.42 120.69 1krx h ASP 88 Ca 0.26 0.15 -0.08 0.00 0.02 0.00 0.00 57.03 57.38 1krx h ASP 88 Cb 1.72 0.11 -0.01 0.00 0.22 0.00 0.00 39.33 41.37 1krx h ASP 88 CO -0.00 0.02 -0.39 0.00 -1.72 0.00 0.00 179.24 177.15 1krx h ALA 89 N 1.72 0.99 -0.21 3.45 0.00 -1.58 -2.22 119.26 121.41 1krx h ALA 89 Ca 0.58 -0.35 -0.05 0.00 0.00 0.00 0.00 54.91 55.08 1krx h ALA 89 Cb 1.10 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1krx h ALA 89 CO -0.52 0.48 -0.08 0.00 0.00 0.00 0.00 179.25 179.13 1krx h ALA 90 N 1.61 0.29 -0.13 0.00 0.00 -0.37 0.10 119.26 120.77 1krx h ALA 90 Ca -0.00 -0.28 -0.03 0.00 0.00 0.00 0.00 54.91 54.60 1krx h ALA 90 Cb 0.91 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.62 1krx h ALA 90 CO 0.05 0.11 -0.04 0.28 0.00 0.00 0.00 179.25 179.65 1krx h VAL 91 N 0.14 1.29 -0.05 0.00 2.07 -1.32 -2.87 116.25 115.51 1krx h VAL 91 Ca 0.05 -1.00 -0.04 0.00 0.82 0.00 0.00 66.70 66.53 1krx h VAL 91 Cb 0.56 1.68 -0.01 0.00 -1.52 0.00 0.00 31.29 32.01 1krx h VAL 91 CO 0.03 0.29 -0.13 0.77 0.02 0.00 0.00 177.57 178.54 1krx h SER 92 N -0.05 0.08 -0.77 0.57 4.64 -1.43 -2.08 113.55 114.51 1krx h SER 92 Ca 0.03 -0.01 0.03 0.00 -0.47 0.00 0.00 61.79 61.37 1krx h SER 92 Cb 0.47 -0.02 -0.04 0.00 -0.31 0.00 0.00 62.40 62.50 1krx h SER 92 CO 0.01 0.22 0.51 0.00 -0.87 0.00 0.00 176.83 176.71 1krx h ALA 93 N 1.79 1.52 -0.02 5.18 0.00 -0.56 0.16 119.26 127.33 1krx h ALA 93 Ca 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 54.91 54.89 1krx h ALA 93 Cb 0.29 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 1krx h ALA 93 CO 0.02 0.41 0.05 1.88 0.00 0.00 0.00 179.25 181.61 1krx h TYR 94 N 0.96 0.00 0.02 0.00 0.05 -1.26 0.54 116.97 117.28 1krx h TYR 94 Ca 0.30 0.00 -0.22 0.00 0.05 0.00 0.00 58.73 58.87 1krx h TYR 94 Cb 0.01 0.00 0.02 0.00 1.01 0.00 0.00 36.73 37.77 1krx h TYR 94 CO -0.00 0.00 -0.86 -0.56 -1.05 0.00 0.00 178.16 175.69 1krx h GLN 95 N 0.00 0.54 0.00 4.88 3.07 -0.78 -3.20 115.11 119.62 1krx h GLN 95 Ca 0.01 -0.61 0.00 0.00 0.09 0.00 0.00 58.65 58.14 1krx h GLN 95 Cb 0.11 0.18 0.00 0.00 0.08 0.00 0.00 27.48 27.85 1krx h GLN 95 CO -0.00 1.23 0.00 -0.56 0.09 0.00 0.00 178.83 179.59 1krx h GLN 96 N 0.12 0.00 0.00 0.06 -0.00 -0.95 -3.46 115.11 110.88 1krx h GLN 96 Ca -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.54 1krx h GLN 96 Cb 1.55 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 29.03 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 0.72 0.37 3.61 0.06 0.00 -0.09 -3.76 105.19 106.10 1krx n GLY 97 Ca 0.03 0.00 -0.39 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 0.22 -0.08 4.61 0.00 0.17 -3.30 120.51 122.13 1krx n ALA 98 Ca 0.00 0.08 -0.13 0.00 0.00 0.00 0.00 53.44 53.40 1krx n ALA 98 Cb 0.00 -2.10 -0.07 0.00 0.00 0.00 0.00 19.45 17.27 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 0.00 0.00 0.00 3.57 -0.79 -3.41 116.94 117.20 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 1.35 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.09 1krx h PHE 99 CO 0.39 0.78 0.00 -0.40 -2.23 0.00 0.00 178.31 176.85 1krx n ASP 100 N -4.57 0.00 -4.03 0.41 5.68 -1.15 -5.01 116.55 107.89 1krx n ASP 100 Ca -0.17 0.00 -0.22 0.00 -0.50 0.00 0.00 54.79 53.90 1krx n ASP 100 Cb 0.43 0.00 -0.16 0.00 -1.14 0.00 0.00 41.12 40.25 1krx n ASP 100 CO 0.00 0.00 0.00 -0.31 -1.33 0.00 0.00 177.20 175.56 1krx s TYR 101 N -3.00 1.18 -0.09 2.11 1.51 -1.26 -1.47 117.35 116.33 1krx s TYR 101 Ca 0.00 -0.32 -0.02 0.00 -1.01 0.00 0.00 57.07 55.72 1krx s TYR 101 Cb 0.00 -0.83 0.04 0.00 -0.11 0.00 0.00 41.96 41.06 1krx s TYR 101 CO 0.00 -0.13 0.04 -1.17 -1.11 0.00 0.00 175.55 173.17 1krx s LEU 102 N 0.22 0.48 0.78 -1.29 2.96 0.32 -4.95 118.68 117.20 1krx s LEU 102 Ca -0.05 -0.18 -0.18 0.00 -0.22 0.00 0.00 54.13 53.50 1krx s LEU 102 Cb -0.10 -0.34 -0.13 0.00 0.50 0.00 0.00 46.19 46.13 1krx s LEU 102 CO 0.01 -0.24 -0.99 -2.65 -1.32 0.00 0.00 176.35 171.16 1krx n PRO 103 N 5.20 0.00 -0.30 0.98 -0.02 -0.35 -3.69 135.00 136.82 1krx n PRO 103 Ca -0.06 0.00 0.06 0.00 -2.02 0.00 0.00 63.50 61.48 1krx n PRO 103 Cb 0.50 -0.93 0.14 0.00 -0.02 0.00 0.00 33.50 33.18 1krx n PRO 103 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 1krx n LYS 104 N 2.18 -0.07 -1.67 -0.52 3.00 -1.26 -4.31 118.16 115.51 1krx n LYS 104 Ca -0.01 1.31 -0.56 0.00 -0.00 0.00 0.00 58.31 59.05 1krx n LYS 104 Cb 0.48 -1.98 -0.07 0.00 0.00 0.00 0.00 35.03 33.46 1krx n LYS 104 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.40 177.05 1krx n PRO 105 N -5.36 1.11 0.00 1.64 -0.04 -1.26 -4.67 135.00 126.43 1krx n PRO 105 Ca 0.14 0.41 0.00 0.00 -0.04 0.00 0.00 63.50 64.01 1krx n PRO 105 Cb 0.46 -2.07 0.00 0.00 -0.04 0.00 0.00 33.50 31.85 1krx n PRO 105 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1krx n PHE 106 N 4.28 0.00 0.00 0.54 -0.00 -1.26 -4.86 117.46 116.15 1krx n PHE 106 Ca 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.69 1krx n PHE 106 Cb 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 39.48 39.63 1krx n PHE 106 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 176.76 176.36 1krx n ASP 107 N -0.43 0.00 0.07 -2.13 5.68 -1.26 -0.15 116.55 118.34 1krx n ASP 107 Ca 0.00 0.00 -0.13 0.00 -0.50 0.00 0.00 54.79 54.16 1krx n ASP 107 Cb 0.00 0.00 -0.09 0.00 -1.14 0.00 0.00 41.12 39.89 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 0.98 -0.12 2.12 5.03 -1.96 0.21 117.51 123.78 1krx h ILE 108 Ca 0.00 -0.79 0.04 0.00 -0.12 0.00 0.00 64.86 63.99 1krx h ILE 108 Cb 0.00 1.46 -0.06 0.00 -3.03 0.00 0.00 36.82 35.18 1krx h ILE 108 CO 0.00 0.18 -0.40 0.44 -0.68 0.00 0.00 178.15 177.69 1krx h ASP 109 N -0.60 -1.24 0.84 1.72 3.32 -1.98 0.92 116.42 119.41 1krx h ASP 109 Ca -0.02 0.17 -0.20 0.00 0.02 0.00 0.00 57.03 56.99 1krx h ASP 109 Cb 0.46 0.51 -0.02 0.00 0.22 0.00 0.00 39.33 40.49 1krx h ASP 109 CO 0.04 -0.41 -0.95 -0.33 -1.72 0.00 0.00 179.24 175.86 1krx h GLU 110 N -0.48 0.06 0.00 3.56 4.39 -0.63 -2.76 114.58 118.72 1krx h GLU 110 Ca 0.08 -0.08 -0.06 0.00 0.34 0.00 0.00 59.36 59.64 1krx h GLU 110 Cb 0.61 0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.28 1krx h GLU 110 CO -0.38 0.96 -0.41 0.00 -1.16 0.00 0.00 179.01 178.02 1krx h ALA 111 N 1.01 0.07 -0.60 3.43 0.00 0.26 -3.09 119.26 120.34 1krx h ALA 111 Ca -0.03 -0.56 0.14 0.00 0.00 0.00 0.00 54.91 54.46 1krx h ALA 111 Cb 1.65 0.28 -0.03 0.00 0.00 0.00 0.00 17.79 19.69 1krx h ALA 111 CO 0.13 0.27 0.41 0.28 0.00 0.00 0.00 179.25 180.35 1krx h VAL 112 N -1.00 0.79 0.19 0.00 2.07 0.79 0.60 116.25 119.69 1krx h VAL 112 Ca -0.09 -0.07 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 1krx h VAL 112 Cb 0.74 0.57 0.00 0.00 -1.52 0.00 0.00 31.29 31.08 1krx h VAL 112 CO -0.05 0.04 -0.09 0.00 0.02 0.00 0.00 177.57 177.48 1krx h ALA 113 N 1.71 -0.25 0.00 1.67 0.00 -1.47 -1.47 119.26 119.44 1krx h ALA 113 Ca 0.29 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 1krx h ALA 113 Cb 0.84 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.73 1krx h ALA 113 CO -0.05 -0.63 -0.05 1.25 0.00 0.00 0.00 179.25 179.77 1krx h LEU 114 N -0.27 0.00 0.00 0.00 5.85 -0.88 -3.19 115.31 116.82 1krx h LEU 114 Ca -0.03 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.69 1krx h LEU 114 Cb 0.21 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.24 1krx h LEU 114 CO 0.04 0.05 -0.00 1.62 -0.34 0.00 0.00 178.44 179.81 1krx h VAL 115 N 0.00 1.78 -0.64 1.05 3.04 0.39 -3.10 116.25 118.77 1krx h VAL 115 Ca -0.00 -2.28 0.03 0.00 -1.01 0.00 0.00 66.70 63.44 1krx h VAL 115 Cb 0.80 3.33 -0.04 0.00 -2.01 0.00 0.00 31.29 33.36 1krx h VAL 115 CO 0.01 0.59 0.39 -0.33 -1.01 0.00 0.00 177.57 177.22 1krx h GLU 116 N -0.97 0.73 0.00 4.17 5.08 -1.38 0.21 114.58 122.42 1krx h GLU 116 Ca -0.00 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1krx h GLU 116 Cb 0.97 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 30.05 1krx h GLU 116 CO 0.00 0.49 -0.07 0.07 -1.00 0.00 0.00 179.01 178.50 1krx h ARG 117 N 0.76 0.00 0.29 2.33 -0.00 -1.68 0.19 114.38 116.26 1krx h ARG 117 Ca 0.26 0.00 -0.01 0.00 -0.00 0.00 0.00 59.98 60.23 1krx h ARG 117 Cb 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.02 1krx h ARG 117 CO -0.12 0.07 -0.14 0.00 -0.00 0.00 0.00 179.97 179.78 1krx h ALA 118 N 1.93 -0.39 -0.07 0.08 0.00 -0.90 -2.81 119.26 117.10 1krx h ALA 118 Ca -0.00 -0.12 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 1krx h ALA 118 Cb 0.21 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1krx h ALA 118 CO 0.01 -0.38 -0.21 0.82 0.00 0.00 0.00 179.25 179.49 1krx h ILE 119 N -1.08 1.19 -0.52 0.00 2.04 -1.19 -2.31 117.51 115.65 1krx h ILE 119 Ca -0.04 -0.87 -0.06 0.00 1.00 0.00 0.00 64.86 64.89 1krx h ILE 119 Cb 0.36 1.37 -0.02 0.00 -0.74 0.00 0.00 36.82 37.79 1krx h ILE 119 CO 0.07 0.26 0.07 -1.28 0.00 0.00 0.00 178.15 177.27 1krx h SER 120 N 0.10 0.78 1.33 1.72 0.87 -0.72 -2.21 113.55 115.42 1krx h SER 120 Ca 0.02 -0.16 -0.11 0.00 -1.23 0.00 0.00 61.79 60.30 1krx h SER 120 Cb 0.44 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 62.17 1krx h SER 120 CO 0.03 0.81 -0.54 0.45 -0.53 0.00 0.00 176.83 177.04 1krx h HIS 121 N 0.79 0.00 0.12 2.24 3.86 -1.17 -3.32 115.15 117.67 1krx h HIS 121 Ca 0.16 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.37 1krx h HIS 121 Cb 0.37 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.84 1krx h HIS 121 CO 0.02 0.54 -0.06 -0.92 0.86 0.00 0.00 177.93 178.38 1krx h TYR 122 N 0.00 -0.15 -3.88 2.45 3.20 -1.02 -3.45 116.97 114.12 1krx h TYR 122 Ca -0.01 -0.00 -0.44 0.00 3.14 0.00 0.00 58.73 61.42 1krx h TYR 122 Cb 1.35 0.05 0.17 0.00 1.54 0.00 0.00 36.73 39.84 1krx h TYR 122 CO 0.00 0.27 0.29 -0.65 -1.64 0.00 0.00 178.16 176.43 1krx s GLN 123 N -4.25 0.04 0.00 1.82 1.11 -0.87 -5.11 119.66 112.40 1krx s GLN 123 Ca -0.15 -0.15 0.00 0.00 0.01 0.00 0.00 55.36 55.08 1krx s GLN 123 Cb 0.02 -1.75 0.00 0.00 -1.01 0.00 0.00 33.01 30.26 1krx s GLN 123 CO 0.60 -2.85 0.00 -1.91 0.01 0.00 0.00 175.29 171.13