#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 1.59 0.42 0.03 -0.21 -1.26 -5.02 119.66 115.20 1krx s GLN 2 Ca 0.00 -1.50 0.12 0.00 0.02 0.00 0.00 55.36 54.00 1krx s GLN 2 Cb 0.00 -1.88 0.95 0.00 1.00 0.00 0.00 33.01 33.08 1krx s GLN 2 CO 0.00 0.40 1.98 0.07 -2.12 0.00 0.00 175.29 175.62 1krx h ARG 3 N 3.16 0.48 -0.66 2.91 0.11 -2.05 -3.48 114.38 114.85 1krx h ARG 3 Ca -0.46 -0.03 0.00 0.00 0.10 0.00 0.00 59.98 59.59 1krx h ARG 3 Cb 1.21 -0.11 0.00 0.00 1.11 0.00 0.00 29.97 32.18 1krx h ARG 3 CO 0.49 0.32 0.00 0.41 0.10 0.00 0.00 179.97 181.28 1krx n GLY 4 N -1.50 -0.43 2.87 0.08 0.00 -1.26 -4.39 105.19 100.55 1krx n GLY 4 Ca 0.09 -0.87 -0.28 0.00 0.00 0.00 0.00 46.02 44.96 1krx n GLY 4 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1krx s ILE 5 N 0.00 1.09 -0.19 -0.61 -1.09 -1.26 0.51 121.20 119.64 1krx s ILE 5 Ca 0.00 -0.74 -0.06 0.00 -2.23 0.00 0.00 60.65 57.61 1krx s ILE 5 Cb 0.00 -1.35 -0.03 0.00 -1.58 0.00 0.00 42.46 39.50 1krx s ILE 5 CO 0.00 0.01 0.04 0.54 -1.23 0.00 0.00 174.94 174.30 1krx s VAL 6 N 1.62 4.46 -0.10 2.92 0.11 0.37 0.68 120.40 130.47 1krx s VAL 6 Ca -0.01 -0.14 0.01 0.00 -2.93 0.00 0.00 61.98 58.91 1krx s VAL 6 Cb -0.16 -3.02 -0.02 0.00 -1.53 0.00 0.00 36.38 31.65 1krx s VAL 6 CO -0.07 0.44 -0.14 0.26 -3.33 0.00 0.00 175.10 172.25 1krx s TRP 7 N 0.65 2.75 -0.01 1.54 0.52 -0.95 -2.56 118.94 120.88 1krx s TRP 7 Ca 0.02 -0.54 0.05 0.00 0.02 0.00 0.00 56.10 55.64 1krx s TRP 7 Cb -0.13 -1.77 -0.01 0.00 -1.15 0.00 0.00 33.47 30.40 1krx s TRP 7 CO 0.02 -0.12 -0.16 0.08 0.02 0.00 0.00 176.95 176.79 1krx s VAL 8 N 0.05 1.23 -0.27 4.03 1.01 0.12 0.16 120.40 126.73 1krx s VAL 8 Ca -0.05 -0.66 0.00 0.00 0.00 0.00 0.00 61.98 61.26 1krx s VAL 8 Cb -0.15 -1.03 0.08 0.00 0.00 0.00 0.00 36.38 35.29 1krx s VAL 8 CO 0.04 0.35 0.02 -0.69 0.00 0.00 0.00 175.10 174.83 1krx s VAL 9 N -0.35 1.26 0.00 2.92 1.01 0.13 -0.59 120.40 124.79 1krx s VAL 9 Ca 0.06 -1.33 0.00 0.00 0.00 0.00 0.00 61.98 60.71 1krx s VAL 9 Cb -0.06 -1.75 0.00 0.00 0.00 0.00 0.00 36.38 34.56 1krx s VAL 9 CO -0.01 -0.38 0.00 -0.67 0.00 0.00 0.00 175.10 174.05 1krx n ASP 10 N 4.73 0.00 0.00 3.32 -0.08 -1.10 0.36 116.55 123.78 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 -1.25 -4.11 116.55 114.89 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 -0.03 0.00 0.00 -0.72 0.00 0.00 41.12 40.37 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 0.52 0.00 -0.19 1.67 -0.08 -1.24 -3.90 116.55 113.33 1krx n ASP 12 Ca 0.00 0.00 0.05 0.00 -1.51 0.00 0.00 54.79 53.33 1krx n ASP 12 Cb 0.00 0.00 0.11 0.00 2.34 0.00 0.00 41.12 43.57 1krx n ASP 12 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1krx n SER 13 N 5.17 -0.13 0.05 1.67 2.88 -1.26 0.71 113.62 122.71 1krx n SER 13 Ca 0.00 0.92 -0.03 0.00 -1.33 0.00 0.00 58.87 58.42 1krx n SER 13 Cb 0.00 -0.30 -0.02 0.00 -0.75 0.00 0.00 64.21 63.14 1krx n SER 13 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1krx h SER 14 N 0.00 -0.27 0.22 -3.46 0.87 -1.90 0.27 113.55 109.28 1krx h SER 14 Ca 0.29 0.02 -0.00 0.00 -1.23 0.00 0.00 61.79 60.87 1krx h SER 14 Cb 0.52 0.09 -0.00 0.00 -0.44 0.00 0.00 62.40 62.57 1krx h SER 14 CO -0.53 -0.12 -0.01 0.40 -0.53 0.00 0.00 176.83 176.04 1krx h ILE 15 N -0.17 0.08 0.46 2.23 1.08 -0.99 -3.02 117.51 117.18 1krx h ILE 15 Ca -0.01 -0.14 -0.02 0.00 -0.39 0.00 0.00 64.86 64.30 1krx h ILE 15 Cb 0.16 1.12 0.00 0.00 -3.07 0.00 0.00 36.82 35.03 1krx h ILE 15 CO -0.02 0.01 -0.22 -0.09 -0.69 0.00 0.00 178.15 177.14 1krx h ARG 16 N 0.00 -0.59 -0.78 2.37 2.43 0.11 -2.45 114.38 115.48 1krx h ARG 16 Ca -0.00 0.04 0.16 0.00 -0.81 0.00 0.00 59.98 59.37 1krx h ARG 16 Cb 0.12 0.13 -0.11 0.00 -0.42 0.00 0.00 29.97 29.70 1krx h ARG 16 CO 0.00 -0.39 0.28 2.35 -1.51 0.00 0.00 179.97 180.69 1krx h TRP 17 N -1.11 0.46 0.70 2.20 7.01 -0.38 0.89 115.95 125.72 1krx h TRP 17 Ca -0.06 0.04 -0.03 0.00 2.11 0.00 0.00 58.89 60.94 1krx h TRP 17 Cb 0.47 -0.08 0.01 0.00 -2.10 0.00 0.00 29.16 27.45 1krx h TRP 17 CO 0.01 -0.01 -0.34 0.28 -2.79 0.00 0.00 178.44 175.59 1krx h VAL 18 N 0.37 0.10 0.00 2.65 2.07 -1.63 -3.13 116.25 116.69 1krx h VAL 18 Ca 0.44 -0.28 -0.07 0.00 0.82 0.00 0.00 66.70 67.61 1krx h VAL 18 Cb 0.74 0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 30.64 1krx h VAL 18 CO -0.47 0.01 -0.34 -0.07 0.02 0.00 0.00 177.57 176.73 1krx h LEU 19 N -1.19 0.00 0.65 2.57 3.38 -1.17 -3.02 115.31 116.53 1krx h LEU 19 Ca -0.10 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.84 1krx h LEU 19 Cb 0.74 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.50 1krx h LEU 19 CO 0.16 0.34 -0.31 1.05 0.09 0.00 0.00 178.44 179.77 1krx h GLU 20 N 0.00 -0.84 0.83 1.13 4.11 0.77 -1.35 114.58 119.23 1krx h GLU 20 Ca -0.00 0.06 -0.04 0.00 0.07 0.00 0.00 59.36 59.44 1krx h GLU 20 Cb 0.80 0.19 0.01 0.00 0.50 0.00 0.00 28.75 30.25 1krx h GLU 20 CO 0.04 -0.52 -0.40 0.00 0.07 0.00 0.00 179.01 178.21 1krx h ARG 21 N -1.06 -1.07 -0.11 1.06 2.47 -1.63 0.14 114.38 114.18 1krx h ARG 21 Ca -0.09 0.07 0.04 0.00 -1.26 0.00 0.00 59.98 58.75 1krx h ARG 21 Cb 0.71 0.24 -0.06 0.00 -1.65 0.00 0.00 29.97 29.21 1krx h ARG 21 CO 0.15 -0.71 -0.37 0.00 0.56 0.00 0.00 179.97 179.59 1krx h ALA 22 N -1.30 -0.50 0.00 0.04 0.00 -1.65 0.95 119.26 116.80 1krx h ALA 22 Ca -0.11 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 1krx h ALA 22 Cb 0.85 0.70 -0.00 0.00 0.00 0.00 0.00 17.79 19.34 1krx h ALA 22 CO 0.19 -0.87 -0.09 1.25 0.00 0.00 0.00 179.25 179.72 1krx h LEU 23 N -0.46 0.00 -0.72 0.00 7.12 -1.32 -1.06 115.31 118.87 1krx h LEU 23 Ca 0.08 0.00 -0.14 0.00 0.13 0.00 0.00 57.88 57.96 1krx h LEU 23 Cb 0.60 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.71 1krx h LEU 23 CO -0.37 0.09 -0.56 0.00 -0.13 0.00 0.00 178.44 177.48 1krx h ALA 24 N 1.91 0.91 0.00 1.25 0.00 0.16 -2.52 119.26 120.97 1krx h ALA 24 Ca -0.00 -0.51 -0.01 0.00 0.00 0.00 0.00 54.91 54.38 1krx h ALA 24 Cb 0.32 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 1krx h ALA 24 CO 0.01 0.70 -0.05 0.78 0.00 0.00 0.00 179.25 180.69 1krx h GLY 25 N 1.43 0.00 2.00 0.00 0.00 0.41 0.92 103.07 107.83 1krx h GLY 25 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 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 1.95 1.00 0.00 3.60 0.00 -1.45 -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 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.91 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 0.93 1.26 3.46 0.00 0.00 0.32 -5.11 105.19 106.05 1krx n GLY 27 Ca 0.04 -0.05 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 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 2.58 0.08 0.99 1.02 -1.20 -4.66 118.68 117.49 1krx s LEU 28 Ca 0.00 -1.15 -0.25 0.00 0.02 0.00 0.00 54.13 52.75 1krx s LEU 28 Cb 0.00 -0.80 -0.06 0.00 0.02 0.00 0.00 46.19 45.34 1krx s LEU 28 CO 0.00 -0.23 0.77 -0.89 0.02 0.00 0.00 176.35 176.02 1krx s THR 29 N -2.83 4.61 -0.24 5.49 2.01 0.18 -4.17 115.64 120.70 1krx s THR 29 Ca 0.30 1.65 -0.00 0.00 0.31 0.00 0.00 61.69 63.95 1krx s THR 29 Cb 0.02 -4.12 0.07 0.00 0.01 0.00 0.00 72.50 68.47 1krx s THR 29 CO 0.13 0.42 -0.01 0.00 -0.69 0.00 0.00 174.62 174.46 1krx s THR 31 N 1.49 2.03 0.24 0.00 -1.32 -1.06 -4.76 115.64 112.26 1krx s THR 31 Ca -0.02 -1.53 0.08 0.00 -1.21 0.00 0.00 61.69 59.01 1krx s THR 31 Cb -0.18 -1.78 -0.05 0.00 -1.51 0.00 0.00 72.50 68.97 1krx s THR 31 CO -0.09 0.16 -0.12 0.42 -2.21 0.00 0.00 174.62 172.78 1krx s THR 32 N -0.96 1.79 0.29 5.08 -4.23 -1.25 -0.70 115.64 115.65 1krx s THR 32 Ca 0.11 -2.21 0.03 0.00 -1.18 0.00 0.00 61.69 58.44 1krx s THR 32 Cb -0.10 -2.19 -0.04 0.00 1.34 0.00 0.00 72.50 71.51 1krx s THR 32 CO 0.04 -0.49 0.16 -0.36 -0.54 0.00 0.00 174.62 173.43 1krx s PHE 33 N -2.93 1.57 0.05 3.99 0.40 0.25 -4.95 117.98 116.35 1krx s PHE 33 Ca 0.25 -1.36 -0.33 0.00 -0.60 0.00 0.00 56.93 54.89 1krx s PHE 33 Cb 0.00 -0.83 -0.18 0.00 0.51 0.00 0.00 43.02 42.51 1krx s PHE 33 CO 0.09 -0.53 1.42 1.05 0.70 0.00 0.00 175.22 177.96 1krx h GLU 34 N 2.26 -1.15 0.00 0.44 -0.00 -1.93 -2.91 114.58 111.28 1krx h GLU 34 Ca -0.34 0.08 0.00 0.00 -0.00 0.00 0.00 59.36 59.10 1krx h GLU 34 Cb 1.25 0.26 0.00 0.00 -0.00 0.00 0.00 28.75 30.26 1krx h GLU 34 CO 0.52 -0.77 0.00 0.09 -0.00 0.00 0.00 179.01 178.85 1krx n ASN 35 N -5.42 0.00 0.00 3.06 3.02 -1.26 -3.82 115.26 110.84 1krx n ASN 35 Ca -0.15 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.40 1krx n ASN 35 Cb 0.47 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.64 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 -0.06 -0.14 0.39 7.41 0.00 -1.26 -2.50 105.19 109.04 1krx n GLY 36 Ca 0.00 0.23 0.23 0.00 0.00 0.00 0.00 46.02 46.48 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 0.49 0.43 1.61 -0.26 -1.97 -0.38 115.58 115.49 1krx h ASN 37 Ca 0.00 0.11 -0.01 0.00 -0.56 0.00 0.00 56.30 55.84 1krx h ASN 37 Cb 0.00 0.04 -0.01 0.00 -1.06 0.00 0.00 38.32 37.29 1krx h ASN 37 CO 0.00 0.05 -0.28 -0.08 -1.06 0.00 0.00 177.43 176.06 1krx h GLU 38 N 0.41 -0.66 -0.64 0.81 4.81 -1.98 -2.73 114.58 114.59 1krx h GLU 38 Ca 0.64 0.05 0.12 0.00 -0.13 0.00 0.00 59.36 60.04 1krx h GLU 38 Cb 1.55 0.15 -0.09 0.00 0.63 0.00 0.00 28.75 30.99 1krx h GLU 38 CO -0.37 -0.44 0.14 0.28 -0.73 0.00 0.00 179.01 177.89 1krx h VAL 39 N -0.69 0.61 -0.82 0.32 2.07 -1.48 -0.84 116.25 115.43 1krx h VAL 39 Ca -0.05 -0.09 0.20 0.00 0.82 0.00 0.00 66.70 67.58 1krx h VAL 39 Cb 0.57 0.32 -0.13 0.00 -1.52 0.00 0.00 31.29 30.52 1krx h VAL 39 CO 0.04 0.05 0.16 -0.07 0.02 0.00 0.00 177.57 177.77 1krx h LEU 40 N 0.27 -0.08 -0.08 2.57 3.38 -1.16 1.40 115.31 121.61 1krx h LEU 40 Ca 0.34 0.19 -0.01 0.00 0.09 0.00 0.00 57.88 58.49 1krx h LEU 40 Cb 0.53 0.27 -0.00 0.00 0.09 0.00 0.00 40.66 41.54 1krx h LEU 40 CO -0.43 -0.13 0.00 0.00 0.09 0.00 0.00 178.44 177.97 1krx h ALA 41 N 1.73 0.10 -0.31 1.53 0.00 -0.97 -2.89 119.26 118.45 1krx h ALA 41 Ca 0.49 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 55.13 1krx h ALA 41 Cb 0.92 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.67 1krx h ALA 41 CO -0.63 -0.22 -0.19 0.00 0.00 0.00 0.00 179.25 178.21 1krx h ALA 42 N 0.73 1.09 0.00 0.00 0.00 -0.57 -2.64 119.26 117.87 1krx h ALA 42 Ca 0.02 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.59 1krx h ALA 42 Cb 0.33 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1krx h ALA 42 CO 0.00 0.56 -0.09 -0.07 0.00 0.00 0.00 179.25 179.65 1krx h LEU 43 N 0.51 0.00 -2.00 0.00 3.38 0.19 -1.71 115.31 115.68 1krx h LEU 43 Ca 0.08 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.05 1krx h LEU 43 Cb 0.62 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.37 1krx h LEU 43 CO 0.04 0.09 0.04 0.00 0.09 0.00 0.00 178.44 178.70 1krx h ALA 44 N 1.91 1.03 0.00 1.53 0.00 -1.25 -1.66 119.26 120.82 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 0.24 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1krx h ALA 44 CO 0.01 -0.03 0.00 0.45 0.00 0.00 0.00 179.25 179.68 1krx n SER 45 N -2.58 0.44 -3.54 0.00 2.88 -0.67 -5.07 113.62 105.07 1krx n SER 45 Ca -0.02 -0.72 -0.11 0.00 -1.33 0.00 0.00 58.87 56.69 1krx n SER 45 Cb 0.08 0.51 -0.03 0.00 -0.75 0.00 0.00 64.21 64.02 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 -0.51 1.17 -0.15 -1.46 2.20 -0.62 -5.16 119.74 115.21 1krx s LYS 46 Ca 0.00 -0.60 -0.04 0.00 -0.36 0.00 0.00 55.97 54.97 1krx s LYS 46 Cb 0.00 0.52 0.05 0.00 -1.51 0.00 0.00 37.83 36.90 1krx s LYS 46 CO 0.00 -0.48 0.08 0.99 -0.36 0.00 0.00 175.35 175.57 1krx s THR 47 N -3.78 -0.00 0.93 3.43 2.01 -1.26 -4.13 115.64 112.84 1krx s THR 47 Ca 0.02 -0.10 -0.12 0.00 0.31 0.00 0.00 61.69 61.80 1krx s THR 47 Cb 0.01 -0.55 0.15 0.00 0.01 0.00 0.00 72.50 72.11 1krx s THR 47 CO -0.12 -0.18 1.09 -2.16 -0.69 0.00 0.00 174.62 172.56 1krx s PRO 48 N 2.11 0.95 0.18 4.92 0.04 -1.26 -4.97 135.00 136.97 1krx s PRO 48 Ca 0.02 0.74 0.12 0.00 0.04 0.00 0.00 61.00 61.92 1krx s PRO 48 Cb -0.15 -1.78 -0.07 0.00 0.04 0.00 0.00 34.50 32.54 1krx s PRO 48 CO -0.08 -2.43 1.27 -0.44 0.04 0.00 0.00 177.00 175.36 1krx h ASP 49 N -1.68 0.00 -2.10 6.66 3.32 -0.13 -3.43 116.42 119.06 1krx h ASP 49 Ca -0.51 0.00 -0.30 0.00 0.02 0.00 0.00 57.03 56.24 1krx h ASP 49 Cb 1.30 0.00 -0.33 0.00 0.22 0.00 0.00 39.33 40.52 1krx h ASP 49 CO 0.55 0.70 -0.61 0.54 -1.72 0.00 0.00 179.24 178.70 1krx s VAL 50 N -2.85 -0.44 0.14 -1.35 0.11 -1.09 -4.78 120.40 110.15 1krx s VAL 50 Ca 0.02 -0.42 -0.20 0.00 -2.93 0.00 0.00 61.98 58.45 1krx s VAL 50 Cb 0.08 -0.96 -0.07 0.00 -1.53 0.00 0.00 36.38 33.90 1krx s VAL 50 CO 0.78 -0.41 0.66 -0.22 -3.33 0.00 0.00 175.10 172.58 1krx s LEU 51 N 2.39 4.48 -0.17 2.54 2.96 -0.76 -2.24 118.68 127.88 1krx s LEU 51 Ca 0.09 1.38 0.01 0.00 -0.22 0.00 0.00 54.13 55.39 1krx s LEU 51 Cb -0.14 -3.22 0.03 0.00 0.50 0.00 0.00 46.19 43.36 1krx s LEU 51 CO -0.30 0.18 -0.12 -0.76 -1.32 0.00 0.00 176.35 174.02 1krx s LEU 52 N -1.44 1.96 0.05 -0.68 1.43 0.42 0.04 118.68 120.46 1krx s LEU 52 Ca 0.35 -0.67 0.05 0.00 -1.03 0.00 0.00 54.13 52.83 1krx s LEU 52 Cb -0.19 -1.21 -0.04 0.00 0.03 0.00 0.00 46.19 44.79 1krx s LEU 52 CO 0.21 -0.10 -0.10 -0.44 0.23 0.00 0.00 176.35 176.16 1krx s SER 53 N 1.44 4.41 1.06 2.29 0.01 0.28 0.21 113.70 123.39 1krx s SER 53 Ca 0.02 -0.29 -0.18 0.00 1.31 0.00 0.00 55.95 56.82 1krx s SER 53 Cb -0.14 -0.91 0.24 0.00 0.21 0.00 0.00 66.02 65.42 1krx s SER 53 CO -0.10 0.23 1.28 -0.62 0.41 0.00 0.00 173.24 174.45 1krx s ASP 54 N -1.75 2.25 -0.49 2.44 2.15 0.16 -2.48 116.67 118.94 1krx s ASP 54 Ca 0.19 0.27 0.06 0.00 0.43 0.00 0.00 52.55 53.50 1krx s ASP 54 Cb -0.11 -0.29 0.20 0.00 -0.30 0.00 0.00 42.92 42.42 1krx s ASP 54 CO 0.10 -3.27 0.69 0.00 -0.17 0.00 0.00 175.17 172.51 1krx n ILE 55 N -4.13 -0.21 0.00 4.11 3.06 -1.26 -4.76 119.36 116.17 1krx n ILE 55 Ca 0.16 -1.55 0.00 0.00 -2.50 0.00 0.00 62.75 58.86 1krx n ILE 55 Cb 0.59 0.56 0.00 0.00 0.54 0.00 0.00 39.64 41.34 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 2.68 0.00 0.07 9.51 0.63 -0.58 -4.37 116.66 124.60 1krx n ARG 56 Ca 0.19 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.12 1krx n ARG 56 Cb 0.56 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.47 1krx n ARG 56 CO 0.00 0.00 0.00 -1.33 -2.51 0.00 0.00 177.63 173.79 1krx n MET 57 N 0.00 0.00 -0.39 -0.14 2.81 0.30 -4.98 117.12 114.72 1krx n MET 57 Ca 0.00 0.00 -0.19 0.00 -1.81 0.00 0.00 57.70 55.70 1krx n MET 57 Cb 0.00 0.00 0.17 0.00 -0.71 0.00 0.00 33.22 32.68 1krx n MET 57 CO 0.00 0.00 0.00 -0.35 1.51 0.00 0.00 175.97 177.13 1krx n PRO 58 N -2.75 -3.08 0.19 0.03 -0.04 -1.16 -4.86 135.00 123.32 1krx n PRO 58 Ca 0.00 -0.99 -0.14 0.00 -0.04 0.00 0.00 63.50 62.33 1krx n PRO 58 Cb 0.00 -1.09 -0.07 0.00 -0.04 0.00 0.00 33.50 32.30 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 -2.25 -0.55 -4.02 0.55 0.00 -1.98 -2.78 103.07 92.04 1krx h GLY 59 Ca -0.25 0.26 -0.16 0.00 0.00 0.00 0.00 47.33 47.19 1krx h GLY 59 CO 0.16 -0.22 -0.28 -0.13 0.00 0.00 0.00 176.54 176.06 1krx n MET 60 N -5.36 1.74 0.00 4.80 0.00 -1.26 -4.83 117.12 112.21 1krx n MET 60 Ca -0.09 -0.84 0.00 0.00 -0.00 0.00 0.00 57.70 56.77 1krx n MET 60 Cb 0.27 -1.88 0.00 0.00 0.00 0.00 0.00 33.22 31.60 1krx n MET 60 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 175.97 175.72 1krx n ASP 61 N 2.47 0.00 0.00 6.12 8.00 -1.05 -1.53 116.55 130.56 1krx n ASP 61 Ca 0.36 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.86 1krx n ASP 61 Cb 0.81 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.91 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 0.09 0.34 0.44 0.00 -1.26 0.11 105.19 104.91 1krx n GLY 62 Ca 0.00 -0.05 0.17 0.00 0.00 0.00 0.00 46.02 46.15 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 -1.38 0.99 4.07 -1.57 0.45 115.31 117.87 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 -0.07 0.00 1.08 0.00 0.00 40.66 41.67 1krx h LEU 63 CO 0.00 0.00 0.56 0.00 -1.08 0.00 0.00 178.44 177.92 1krx h ALA 64 N 1.50 1.95 -0.92 1.53 0.00 -1.86 0.33 119.26 121.79 1krx h ALA 64 Ca 0.04 0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.97 1krx h ALA 64 Cb 0.61 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.26 1krx h ALA 64 CO -0.00 -0.19 0.61 1.25 0.00 0.00 0.00 179.25 180.92 1krx h LEU 65 N 0.59 1.05 -0.72 0.00 7.12 -0.41 -2.10 115.31 120.83 1krx h LEU 65 Ca 0.44 -0.03 0.10 0.00 0.13 0.00 0.00 57.88 58.52 1krx h LEU 65 Cb 0.82 -0.26 -0.07 0.00 -0.53 0.00 0.00 40.66 40.61 1krx h LEU 65 CO -0.19 0.76 0.36 -0.07 -0.13 0.00 0.00 178.44 179.17 1krx h LEU 66 N 1.24 0.46 -0.71 2.25 -0.00 -0.44 -0.54 115.31 117.57 1krx h LEU 66 Ca 0.34 0.06 0.06 0.00 -0.00 0.00 0.00 57.88 58.34 1krx h LEU 66 Cb -0.14 -0.01 -0.06 0.00 -0.00 0.00 0.00 40.66 40.45 1krx h LEU 66 CO -0.07 0.26 0.41 0.50 -0.00 0.00 0.00 178.44 179.53 1krx h LYS 67 N 0.60 0.73 -0.45 1.13 3.64 -1.15 -0.35 116.57 120.72 1krx h LYS 67 Ca 0.36 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.69 1krx h LYS 67 Cb 0.39 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 32.03 1krx h LYS 67 CO -0.28 0.49 0.24 1.96 -2.27 0.00 0.00 179.45 179.59 1krx h GLN 68 N 0.76 0.61 -0.99 1.90 1.08 -0.95 -2.14 115.11 115.37 1krx h GLN 68 Ca 0.32 -0.06 0.03 0.00 -1.45 0.00 0.00 58.65 57.49 1krx h GLN 68 Cb 0.18 -0.13 -0.06 0.00 -0.05 0.00 0.00 27.48 27.43 1krx h GLN 68 CO -0.18 0.45 0.65 0.82 -0.95 0.00 0.00 178.83 179.63 1krx h ILE 69 N 0.62 1.19 0.00 2.54 2.04 -0.13 -1.35 117.51 122.41 1krx h ILE 69 Ca 0.16 -0.44 -0.09 0.00 1.00 0.00 0.00 64.86 65.49 1krx h ILE 69 Cb 0.02 -0.20 -0.01 0.00 -0.74 0.00 0.00 36.82 35.89 1krx h ILE 69 CO -0.03 0.23 -0.43 0.07 0.00 0.00 0.00 178.15 177.99 1krx h LYS 70 N 1.27 0.00 -0.17 2.37 2.10 -1.13 0.55 116.57 121.57 1krx h LYS 70 Ca 0.39 0.00 -0.15 0.00 -2.00 0.00 0.00 60.65 58.89 1krx h LYS 70 Cb -0.03 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.30 1krx h LYS 70 CO -0.12 0.43 -0.52 1.96 -2.00 0.00 0.00 179.45 179.20 1krx h GLN 71 N 0.00 0.49 0.00 0.07 4.20 -1.10 -3.28 115.11 115.49 1krx h GLN 71 Ca -0.00 -0.29 0.00 0.00 0.06 0.00 0.00 58.65 58.41 1krx h GLN 71 Cb 0.81 0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.62 1krx h GLN 71 CO 0.06 0.89 0.00 0.54 -0.67 0.00 0.00 178.83 179.65 1krx n ARG 72 N -3.96 0.00 -3.34 1.46 3.00 -0.84 -4.86 116.66 108.12 1krx n ARG 72 Ca -0.03 0.00 -0.33 0.00 -0.01 0.00 0.00 57.85 57.48 1krx n ARG 72 Cb 0.58 -0.38 -0.05 0.00 0.00 0.00 0.00 32.46 32.61 1krx n ARG 72 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.63 175.24 1krx n HIS 73 N -2.33 3.29 -0.70 -1.55 1.44 0.18 -4.96 115.22 110.60 1krx n HIS 73 Ca 0.00 -3.66 -0.09 0.00 -2.01 0.00 0.00 57.72 51.96 1krx n HIS 73 Cb 0.00 -0.87 -0.11 0.00 0.12 0.00 0.00 29.99 29.13 1krx n HIS 73 CO 0.00 0.00 0.00 -0.35 -2.81 0.00 0.00 176.34 173.18 1krx n PRO 74 N 1.26 1.44 0.00 -1.40 -0.04 -0.52 -3.40 135.00 132.34 1krx n PRO 74 Ca 0.27 -0.75 0.00 0.00 -0.04 0.00 0.00 63.50 62.98 1krx n PRO 74 Cb 0.38 -1.89 0.00 0.00 -0.04 0.00 0.00 33.50 31.95 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 2.75 0.00 -1.72 0.54 2.81 0.05 -4.64 117.12 116.92 1krx n MET 75 Ca 0.31 0.00 -0.42 0.00 -1.81 0.00 0.00 57.70 55.78 1krx n MET 75 Cb 0.60 -0.08 -0.03 0.00 -0.71 0.00 0.00 33.22 32.99 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 -1.45 3.97 -4.63 4.03 7.94 -1.22 -4.31 117.00 121.33 1krx n LEU 76 Ca 0.00 1.07 -0.43 0.00 -1.11 0.00 0.00 56.01 55.54 1krx n LEU 76 Cb 0.00 -1.57 -0.03 0.00 0.53 0.00 0.00 43.42 42.36 1krx n LEU 76 CO 0.00 0.15 1.40 -2.16 -1.11 0.00 0.00 177.39 175.68 1krx s PRO 77 N 1.05 3.80 0.12 1.96 0.04 -1.26 -4.05 135.00 136.66 1krx s PRO 77 Ca 0.75 1.76 -0.01 0.00 0.04 0.00 0.00 61.00 63.54 1krx s PRO 77 Cb -0.52 -4.05 -0.04 0.00 0.04 0.00 0.00 34.50 29.93 1krx s PRO 77 CO 0.34 -1.29 0.30 0.08 0.04 0.00 0.00 177.00 176.46 1krx s VAL 78 N 5.24 5.29 -0.13 -0.36 1.01 -0.89 -1.82 120.40 128.75 1krx s VAL 78 Ca 0.74 -0.35 -0.03 0.00 0.00 0.00 0.00 61.98 62.35 1krx s VAL 78 Cb -0.27 -3.67 0.05 0.00 0.00 0.00 0.00 36.38 32.49 1krx s VAL 78 CO 0.30 0.01 0.04 -0.63 0.00 0.00 0.00 175.10 174.82 1krx s ILE 79 N -1.66 0.28 0.10 2.22 1.01 0.11 -0.04 121.20 123.23 1krx s ILE 79 Ca 0.37 -0.14 -0.10 0.00 0.00 0.00 0.00 60.65 60.79 1krx s ILE 79 Cb -0.12 -0.67 -0.06 0.00 0.01 0.00 0.00 42.46 41.62 1krx s ILE 79 CO 0.28 -0.02 0.42 -0.63 0.00 0.00 0.00 174.94 174.99 1krx s ILE 80 N 1.99 5.07 -0.73 2.92 -1.09 -1.14 0.99 121.20 129.20 1krx s ILE 80 Ca 0.02 0.44 0.26 0.00 -2.23 0.00 0.00 60.65 59.14 1krx s ILE 80 Cb -0.15 -3.65 0.24 0.00 -1.58 0.00 0.00 42.46 37.33 1krx s ILE 80 CO -0.07 0.23 1.71 1.15 -1.23 0.00 0.00 174.94 176.73 1krx n MET 81 N 0.72 0.25 -3.86 2.79 0.00 -1.04 0.86 117.12 116.85 1krx n MET 81 Ca -0.06 0.18 -0.09 0.00 0.00 0.00 0.00 57.70 57.73 1krx n MET 81 Cb 0.52 -1.77 -0.07 0.00 0.00 0.00 0.00 33.22 31.91 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 -3.11 0.10 -0.40 3.17 2.01 -0.58 -1.07 115.64 115.76 1krx s THR 82 Ca 0.10 -1.15 0.09 0.00 0.31 0.00 0.00 61.69 61.04 1krx s THR 82 Cb 0.13 -1.49 0.30 0.00 0.01 0.00 0.00 72.50 71.45 1krx s THR 82 CO 0.61 -0.47 0.75 0.00 -0.69 0.00 0.00 174.62 174.82 1krx n ALA 83 N -0.15 1.33 -2.49 7.40 0.00 -1.26 -4.79 120.51 120.55 1krx n ALA 83 Ca -0.12 -2.89 -0.42 0.00 0.00 0.00 0.00 53.44 50.01 1krx n ALA 83 Cb 0.63 -0.97 -0.10 0.00 0.00 0.00 0.00 19.45 19.01 1krx n ALA 83 CO 0.00 0.00 0.00 -3.38 0.00 0.00 0.00 177.50 174.12 1krx s HIS 84 N -1.30 3.22 0.60 0.00 -3.43 -1.26 -4.86 115.29 108.26 1krx s HIS 84 Ca 0.35 -0.38 0.00 0.00 -0.80 0.00 0.00 55.06 54.22 1krx s HIS 84 Cb 0.27 -2.64 0.00 0.00 -1.43 0.00 0.00 32.58 28.78 1krx s HIS 84 CO -0.10 -0.54 0.00 0.45 -2.00 0.00 0.00 174.74 172.54 1krx n SER 85 N 5.28 -7.98 -1.31 7.38 2.88 -1.26 -4.79 113.62 113.82 1krx n SER 85 Ca -0.10 1.40 -0.17 0.00 -1.33 0.00 0.00 58.87 58.66 1krx n SER 85 Cb 0.48 -4.93 -0.07 0.00 -0.75 0.00 0.00 64.21 58.94 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 -4.34 -5.33 0.14 -3.46 8.00 -1.26 -4.82 116.55 105.47 1krx n ASP 86 Ca -0.09 0.42 0.16 0.00 0.71 0.00 0.00 54.79 56.00 1krx n ASP 86 Cb 0.69 -4.34 0.50 0.00 -0.02 0.00 0.00 41.12 37.95 1krx n ASP 86 CO 0.00 0.00 0.00 0.25 -0.39 0.00 0.00 177.20 177.06 1krx h LEU 87 N 0.00 0.00 -0.59 0.64 7.12 -1.89 -2.20 115.31 118.39 1krx h LEU 87 Ca -0.35 0.00 0.12 0.00 0.13 0.00 0.00 57.88 57.78 1krx h LEU 87 Cb 1.21 0.00 -0.11 0.00 -0.53 0.00 0.00 40.66 41.22 1krx h LEU 87 CO 0.51 0.00 -0.16 0.44 -0.13 0.00 0.00 178.44 179.11 1krx h ASP 88 N 0.00 -0.58 0.73 1.25 5.19 -2.01 0.37 116.42 121.37 1krx h ASP 88 Ca 0.17 0.18 -0.00 0.00 -0.62 0.00 0.00 57.03 56.76 1krx h ASP 88 Cb 1.69 0.38 -0.00 0.00 0.18 0.00 0.00 39.33 41.57 1krx h ASP 88 CO -0.00 -0.20 -0.00 0.00 -3.12 0.00 0.00 179.24 175.92 1krx h ALA 89 N 1.57 1.00 0.59 3.45 0.00 -1.76 -2.86 119.26 121.23 1krx h ALA 89 Ca 0.28 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.16 1krx h ALA 89 Cb 0.44 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.24 1krx h ALA 89 CO -0.61 0.00 -0.28 0.00 0.00 0.00 0.00 179.25 178.36 1krx h ALA 90 N 2.00 -0.79 -0.54 0.00 0.00 -0.42 -1.11 119.26 118.40 1krx h ALA 90 Ca -0.00 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.68 1krx h ALA 90 Cb 0.37 0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1krx h ALA 90 CO 0.00 -0.84 0.23 0.28 0.00 0.00 0.00 179.25 178.92 1krx h VAL 91 N -0.99 1.21 -0.27 0.00 2.07 -1.46 -2.18 116.25 114.64 1krx h VAL 91 Ca -0.08 -0.64 0.03 0.00 0.82 0.00 0.00 66.70 66.83 1krx h VAL 91 Cb 0.66 0.63 -0.01 0.00 -1.52 0.00 0.00 31.29 31.05 1krx h VAL 91 CO 0.13 0.25 0.18 0.28 0.02 0.00 0.00 177.57 178.43 1krx h SER 92 N 0.73 0.19 -0.49 0.57 0.02 -1.52 -1.88 113.55 111.16 1krx h SER 92 Ca 0.18 -0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 61.10 1krx h SER 92 Cb 0.17 -0.04 -0.02 0.00 0.14 0.00 0.00 62.40 62.65 1krx h SER 92 CO -0.02 0.13 0.17 0.00 -1.14 0.00 0.00 176.83 175.97 1krx h ALA 93 N 1.85 0.64 -0.01 3.77 0.00 -0.54 -1.96 119.26 123.02 1krx h ALA 93 Ca 0.11 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1krx h ALA 93 Cb 0.19 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1krx h ALA 93 CO -0.02 0.28 0.02 1.88 0.00 0.00 0.00 179.25 181.41 1krx h TYR 94 N 0.66 0.00 0.04 0.00 0.05 -1.19 0.88 116.97 117.41 1krx h TYR 94 Ca 0.16 0.00 -0.26 0.00 0.05 0.00 0.00 58.73 58.68 1krx h TYR 94 Cb 0.24 0.00 0.02 0.00 1.01 0.00 0.00 36.73 37.99 1krx h TYR 94 CO 0.01 0.00 -1.08 -0.56 -1.05 0.00 0.00 178.16 175.48 1krx h GLN 95 N 0.00 0.54 0.00 4.88 3.07 -1.30 -3.33 115.11 118.97 1krx h GLN 95 Ca 0.00 -0.64 0.00 0.00 0.09 0.00 0.00 58.65 58.10 1krx h GLN 95 Cb 0.05 0.20 0.00 0.00 0.08 0.00 0.00 27.48 27.80 1krx h GLN 95 CO -0.00 1.25 -1.33 0.00 0.09 0.00 0.00 178.83 178.84 1krx n GLN 96 N -3.77 0.23 0.00 0.06 -0.00 -0.51 -4.96 117.38 108.43 1krx n GLN 96 Ca -0.10 -0.07 0.00 0.00 -0.00 0.00 0.00 57.00 56.83 1krx n GLN 96 Cb 0.91 -1.51 0.00 0.00 -0.00 0.00 0.00 30.24 29.64 1krx n GLN 96 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1krx n GLY 97 N 1.42 -0.26 3.19 2.61 0.00 0.29 -0.77 105.19 111.67 1krx n GLY 97 Ca 0.01 0.28 0.04 0.00 0.00 0.00 0.00 46.02 46.36 1krx n GLY 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1krx s ALA 98 N 0.00 -2.96 0.14 4.61 0.00 -0.96 -2.09 121.76 120.50 1krx s ALA 98 Ca 0.00 1.65 -0.19 0.00 0.00 0.00 0.00 51.96 53.42 1krx s ALA 98 Cb 0.00 -2.33 0.01 0.00 0.00 0.00 0.00 23.12 20.79 1krx s ALA 98 CO 0.00 -1.35 1.70 0.35 0.00 0.00 0.00 175.76 176.46 1krx h PHE 99 N 7.95 -0.10 0.00 0.00 3.57 -0.70 -3.33 116.94 124.32 1krx h PHE 99 Ca -0.17 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.35 1krx h PHE 99 Cb 1.16 0.08 0.00 0.00 2.79 0.00 0.00 35.95 39.99 1krx h PHE 99 CO 0.10 -0.09 0.00 -3.47 -2.23 0.00 0.00 178.31 172.62 1krx n ASP 100 N -5.21 0.00 -4.06 0.41 -0.08 -1.19 -5.00 116.55 101.42 1krx n ASP 100 Ca -0.01 0.00 -0.26 0.00 -1.51 0.00 0.00 54.79 53.01 1krx n ASP 100 Cb 0.15 0.00 -0.17 0.00 2.34 0.00 0.00 41.12 43.44 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 1.65 -0.04 -0.67 1.51 -1.26 -2.90 117.35 112.65 1krx s TYR 101 Ca 0.00 -0.62 0.00 0.00 -1.01 0.00 0.00 57.07 55.44 1krx s TYR 101 Cb 0.00 -1.18 -0.03 0.00 -0.11 0.00 0.00 41.96 40.64 1krx s TYR 101 CO 0.00 -0.30 -0.02 -1.17 -1.11 0.00 0.00 175.55 172.96 1krx s LEU 102 N 0.58 3.45 1.03 -1.29 2.96 0.25 -4.95 118.68 120.70 1krx s LEU 102 Ca -0.15 0.02 -0.12 0.00 -0.22 0.00 0.00 54.13 53.67 1krx s LEU 102 Cb -0.16 -1.88 0.19 0.00 0.50 0.00 0.00 46.19 44.84 1krx s LEU 102 CO 0.05 0.32 0.99 -0.81 -1.32 0.00 0.00 176.35 175.58 1krx n PRO 103 N 1.78 -1.24 -0.28 0.98 -0.04 -1.24 -1.53 135.00 133.42 1krx n PRO 103 Ca -0.16 -0.31 0.10 0.00 -0.04 0.00 0.00 63.50 63.08 1krx n PRO 103 Cb 0.53 -2.23 0.20 0.00 -0.04 0.00 0.00 33.50 31.96 1krx n PRO 103 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1krx n LYS 104 N -4.22 -0.07 -0.86 0.54 0.00 -0.24 -4.43 118.16 108.89 1krx n LYS 104 Ca 0.08 1.23 -0.35 0.00 0.00 0.00 0.00 58.31 59.28 1krx n LYS 104 Cb 0.53 -1.92 0.09 0.00 0.00 0.00 0.00 35.03 33.74 1krx n LYS 104 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.40 175.10 1krx n PRO 105 N -5.21 -0.42 0.00 1.64 -0.02 -1.26 -4.83 135.00 124.89 1krx n PRO 105 Ca 0.17 -0.10 0.00 0.00 -2.02 0.00 0.00 63.50 61.55 1krx n PRO 105 Cb 0.55 -1.46 0.00 0.00 -0.02 0.00 0.00 33.50 32.58 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 -3.42 0.00 -0.46 6.00 7.35 -1.26 -4.91 117.46 120.76 1krx n PHE 106 Ca 0.02 0.00 0.01 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 -0.87 -0.05 -2.13 5.75 -1.26 -0.64 116.55 117.36 1krx n ASP 107 Ca 0.00 0.07 -0.12 0.00 -0.01 0.00 0.00 54.79 54.73 1krx n ASP 107 Cb 0.00 -0.36 -0.07 0.00 -1.03 0.00 0.00 41.12 39.66 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 -0.06 1.30 0.04 2.12 5.03 -1.96 0.14 117.51 124.12 1krx h ILE 108 Ca 0.00 -1.03 0.03 0.00 -0.12 0.00 0.00 64.86 63.74 1krx h ILE 108 Cb 0.06 1.72 -0.05 0.00 -3.03 0.00 0.00 36.82 35.52 1krx h ILE 108 CO 0.00 0.30 -0.43 -0.78 -0.68 0.00 0.00 178.15 176.56 1krx h ASP 109 N -0.07 -1.29 1.01 1.72 1.82 -1.98 0.85 116.42 118.48 1krx h ASP 109 Ca 0.03 0.15 -0.18 0.00 -0.39 0.00 0.00 57.03 56.65 1krx h ASP 109 Cb 0.48 0.50 -0.03 0.00 0.68 0.00 0.00 39.33 40.96 1krx h ASP 109 CO 0.02 -0.47 -0.84 -0.33 -1.61 0.00 0.00 179.24 176.00 1krx h GLU 110 N -0.61 0.00 0.00 0.28 4.39 -1.14 -2.77 114.58 114.73 1krx h GLU 110 Ca 0.04 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.69 1krx h GLU 110 Cb 0.67 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.31 1krx h GLU 110 CO -0.29 0.84 -0.31 0.00 -1.16 0.00 0.00 179.01 178.08 1krx h ALA 111 N 1.16 0.05 -0.46 3.43 0.00 0.17 -3.09 119.26 120.52 1krx h ALA 111 Ca -0.01 -0.48 0.08 0.00 0.00 0.00 0.00 54.91 54.50 1krx h ALA 111 Cb 1.57 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 19.55 1krx h ALA 111 CO 0.11 0.21 0.31 0.28 0.00 0.00 0.00 179.25 180.16 1krx h VAL 112 N -1.00 0.91 0.24 0.00 2.07 0.60 0.20 116.25 119.28 1krx h VAL 112 Ca -0.06 -0.10 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 1krx h VAL 112 Cb 0.68 0.61 -0.01 0.00 -1.52 0.00 0.00 31.29 31.05 1krx h VAL 112 CO -0.04 0.05 -0.17 0.00 0.02 0.00 0.00 177.57 177.44 1krx h ALA 113 N 1.76 -0.39 0.00 1.67 0.00 -1.51 -1.33 119.26 119.47 1krx h ALA 113 Ca 0.21 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 1krx h ALA 113 Cb 0.45 0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.45 1krx h ALA 113 CO -0.04 -0.73 -0.10 1.25 0.00 0.00 0.00 179.25 179.62 1krx h LEU 114 N -0.41 0.00 0.00 0.00 5.85 -1.18 -2.87 115.31 116.71 1krx h LEU 114 Ca -0.02 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.70 1krx h LEU 114 Cb 0.35 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.38 1krx h LEU 114 CO 0.01 0.10 -0.00 1.62 -0.34 0.00 0.00 178.44 179.83 1krx h VAL 115 N 0.00 1.75 -0.66 1.05 3.04 -0.35 -2.90 116.25 118.19 1krx h VAL 115 Ca -0.00 -2.28 -0.09 0.00 -1.01 0.00 0.00 66.70 63.33 1krx h VAL 115 Cb 0.81 3.29 -0.03 0.00 -2.01 0.00 0.00 31.29 33.36 1krx h VAL 115 CO 0.01 0.59 0.08 -0.33 -1.01 0.00 0.00 177.57 176.91 1krx h GLU 116 N -0.98 1.11 0.00 4.17 5.08 -1.35 -2.26 114.58 120.35 1krx h GLU 116 Ca -0.00 -0.31 -0.05 0.00 -1.00 0.00 0.00 59.36 58.00 1krx h GLU 116 Cb 0.96 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.08 1krx h GLU 116 CO 0.00 1.03 -0.22 0.07 -1.00 0.00 0.00 179.01 178.89 1krx h ARG 117 N 1.03 0.00 0.10 2.33 0.11 -1.65 -1.18 114.38 115.12 1krx h ARG 117 Ca 0.20 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 60.27 1krx h ARG 117 Cb 0.48 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.56 1krx h ARG 117 CO 0.02 0.22 -0.05 0.00 0.10 0.00 0.00 179.97 180.26 1krx h ALA 118 N 1.78 -0.13 -0.13 0.08 0.00 -1.20 -1.70 119.26 117.96 1krx h ALA 118 Ca -0.00 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 54.61 1krx h ALA 118 Cb 0.47 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1krx h ALA 118 CO 0.03 -0.32 -0.20 0.82 0.00 0.00 0.00 179.25 179.58 1krx h ILE 119 N -0.64 1.20 -0.30 0.00 2.04 -1.31 -2.80 117.51 115.70 1krx h ILE 119 Ca -0.01 -0.93 -0.09 0.00 1.00 0.00 0.00 64.86 64.82 1krx h ILE 119 Cb 0.51 1.33 -0.01 0.00 -0.74 0.00 0.00 36.82 37.91 1krx h ILE 119 CO 0.02 0.28 -0.16 -1.28 0.00 0.00 0.00 178.15 177.02 1krx h SER 120 N 0.20 0.66 0.12 1.72 0.87 -1.21 -2.84 113.55 113.06 1krx h SER 120 Ca 0.04 -0.42 -0.01 0.00 -1.23 0.00 0.00 61.79 60.17 1krx h SER 120 Cb 0.47 -0.18 -0.00 0.00 -0.44 0.00 0.00 62.40 62.24 1krx h SER 120 CO 0.03 0.93 -0.03 0.45 -0.53 0.00 0.00 176.83 177.68 1krx h HIS 121 N 0.39 0.00 -0.33 2.24 3.86 -1.05 -2.26 115.15 118.00 1krx h HIS 121 Ca 0.07 0.00 -0.08 0.00 -1.16 0.00 0.00 60.37 59.20 1krx h HIS 121 Cb 0.69 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.15 1krx h HIS 121 CO 0.06 0.03 -0.09 1.88 0.86 0.00 0.00 177.93 180.68 1krx h TYR 122 N 0.00 0.73 -4.27 2.45 0.05 -1.33 -3.44 116.97 111.16 1krx h TYR 122 Ca -0.00 -0.16 -0.46 0.00 0.05 0.00 0.00 58.73 58.16 1krx h TYR 122 Cb 0.10 -0.18 0.13 0.00 1.01 0.00 0.00 36.73 37.79 1krx h TYR 122 CO 0.00 0.82 0.31 -1.14 -1.05 0.00 0.00 178.16 177.10 1krx s GLN 123 N -4.77 1.19 0.00 4.88 0.74 -0.85 -5.14 119.66 115.71 1krx s GLN 123 Ca -0.13 0.25 0.27 0.00 0.05 0.00 0.00 55.36 55.80 1krx s GLN 123 Cb 0.09 -1.85 0.77 0.00 1.10 0.00 0.00 33.01 33.12 1krx s GLN 123 CO 0.79 -2.16 1.59 -1.91 -0.55 0.00 0.00 175.29 173.05