#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 -3.42 0.25 0.03 -0.06 -1.26 -4.20 117.38 108.73 1krx n GLN 2 Ca 0.00 2.80 0.17 0.00 -2.00 0.00 0.00 57.00 57.97 1krx n GLN 2 Cb 0.00 -3.99 0.88 0.00 -4.06 0.00 0.00 30.24 23.07 1krx n GLN 2 CO 0.00 0.00 0.00 0.07 -0.20 0.00 0.00 177.06 176.93 1krx h ARG 3 N -1.45 0.00 -3.30 3.69 0.11 -2.04 -3.47 114.38 107.91 1krx h ARG 3 Ca -0.20 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.88 1krx h ARG 3 Cb 1.41 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.49 1krx h ARG 3 CO 0.08 0.00 -0.17 0.41 0.10 0.00 0.00 179.97 180.39 1krx n GLY 4 N -0.98 -3.11 3.25 0.08 0.00 -1.26 -4.49 105.19 98.69 1krx n GLY 4 Ca -0.02 -0.12 -0.36 0.00 0.00 0.00 0.00 46.02 45.52 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 -0.19 3.43 -0.20 -0.61 1.09 -1.26 0.01 121.20 123.46 1krx s ILE 5 Ca -0.01 -1.06 -0.06 0.00 -1.10 0.00 0.00 60.65 58.42 1krx s ILE 5 Cb 0.00 -2.86 -0.03 0.00 -1.06 0.00 0.00 42.46 38.51 1krx s ILE 5 CO 0.11 -0.01 0.02 0.54 -0.10 0.00 0.00 174.94 175.50 1krx s VAL 6 N 1.37 4.18 0.03 2.92 0.11 0.24 -0.43 120.40 128.81 1krx s VAL 6 Ca -0.01 -0.24 0.05 0.00 -2.93 0.00 0.00 61.98 58.85 1krx s VAL 6 Cb -0.18 -2.89 -0.03 0.00 -1.53 0.00 0.00 36.38 31.74 1krx s VAL 6 CO 0.00 0.43 -0.11 0.26 -3.33 0.00 0.00 175.10 172.35 1krx s TRP 7 N 0.89 2.76 -0.01 1.54 0.52 -0.97 -2.15 118.94 121.52 1krx s TRP 7 Ca 0.02 -0.12 0.00 0.00 0.02 0.00 0.00 56.10 56.02 1krx s TRP 7 Cb -0.14 -1.54 0.01 0.00 -1.15 0.00 0.00 33.47 30.65 1krx s TRP 7 CO 0.02 0.34 -0.00 0.08 0.02 0.00 0.00 176.95 177.41 1krx s VAL 8 N -1.00 0.08 -0.28 4.03 1.01 0.34 0.90 120.40 125.47 1krx s VAL 8 Ca 0.17 0.01 0.01 0.00 0.00 0.00 0.00 61.98 62.17 1krx s VAL 8 Cb -0.11 -0.11 0.08 0.00 0.00 0.00 0.00 36.38 36.24 1krx s VAL 8 CO 0.08 0.05 0.01 -0.69 0.00 0.00 0.00 175.10 174.55 1krx s VAL 9 N 0.27 1.49 0.00 2.92 1.01 0.24 0.31 120.40 126.65 1krx s VAL 9 Ca -0.02 -1.50 0.00 0.00 0.00 0.00 0.00 61.98 60.46 1krx s VAL 9 Cb -0.04 -1.94 0.00 0.00 0.00 0.00 0.00 36.38 34.40 1krx s VAL 9 CO -0.01 -0.37 0.00 -0.67 0.00 0.00 0.00 175.10 174.05 1krx n ASP 10 N 4.64 0.00 0.00 3.32 -0.08 -1.04 -0.10 116.55 123.28 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 0.43 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.89 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 -1.25 -3.98 116.55 112.90 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 -0.16 0.00 0.00 2.34 0.00 0.00 41.12 43.30 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 0.10 0.00 -0.23 1.67 -0.08 -1.25 -3.66 116.55 113.09 1krx n ASP 12 Ca 0.00 0.00 0.12 0.00 -1.51 0.00 0.00 54.79 53.40 1krx n ASP 12 Cb 0.00 0.00 0.23 0.00 2.34 0.00 0.00 41.12 43.69 1krx n ASP 12 CO 0.00 0.00 0.00 -1.20 0.12 0.00 0.00 177.20 176.12 1krx n SER 13 N 4.20 -0.02 0.05 1.67 7.64 -1.26 0.52 113.62 126.42 1krx n SER 13 Ca 0.00 1.15 -0.04 0.00 1.01 0.00 0.00 58.87 60.98 1krx n SER 13 Cb 0.00 -0.44 -0.02 0.00 -1.01 0.00 0.00 64.21 62.73 1krx n SER 13 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1krx h SER 14 N 0.00 -0.36 0.57 6.43 0.02 -1.89 0.80 113.55 119.12 1krx h SER 14 Ca 0.44 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 61.42 1krx h SER 14 Cb 0.97 0.13 -0.00 0.00 0.14 0.00 0.00 62.40 63.63 1krx h SER 14 CO -0.62 -0.15 -0.02 0.40 -1.14 0.00 0.00 176.83 175.30 1krx h ILE 15 N -0.22 0.07 0.34 3.27 1.08 -1.14 -3.10 117.51 117.81 1krx h ILE 15 Ca -0.01 -0.33 -0.02 0.00 -0.39 0.00 0.00 64.86 64.11 1krx h ILE 15 Cb 0.20 1.31 0.00 0.00 -3.07 0.00 0.00 36.82 35.26 1krx h ILE 15 CO -0.04 0.02 -0.16 -0.09 -0.69 0.00 0.00 178.15 177.19 1krx h ARG 16 N 0.00 -0.44 -0.82 2.37 2.43 0.83 -2.84 114.38 115.91 1krx h ARG 16 Ca -0.00 0.03 0.19 0.00 -0.81 0.00 0.00 59.98 59.39 1krx h ARG 16 Cb 0.31 0.10 -0.12 0.00 -0.42 0.00 0.00 29.97 29.84 1krx h ARG 16 CO 0.00 -0.29 0.28 2.35 -1.51 0.00 0.00 179.97 180.80 1krx h TRP 17 N -1.00 0.45 0.59 2.20 7.01 0.65 1.26 115.95 127.10 1krx h TRP 17 Ca -0.05 0.04 -0.03 0.00 2.11 0.00 0.00 58.89 60.97 1krx h TRP 17 Cb 0.35 -0.07 0.01 0.00 -2.10 0.00 0.00 29.16 27.35 1krx h TRP 17 CO 0.01 -0.08 -0.28 0.28 -2.79 0.00 0.00 178.44 175.58 1krx h VAL 18 N 0.33 0.00 0.00 2.65 2.07 -1.65 -3.13 116.25 116.51 1krx h VAL 18 Ca 0.49 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.83 1krx h VAL 18 Cb 0.90 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.67 1krx h VAL 18 CO -0.53 0.00 0.00 0.25 0.02 0.00 0.00 177.57 177.31 1krx h LEU 19 N -0.97 0.00 0.47 2.57 5.85 -1.23 -3.05 115.31 118.95 1krx h LEU 19 Ca -0.08 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.62 1krx h LEU 19 Cb 0.60 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.64 1krx h LEU 19 CO 0.13 0.00 -0.23 1.05 -0.34 0.00 0.00 178.44 179.06 1krx h GLU 20 N 0.00 -0.61 0.50 1.25 4.11 0.16 -2.17 114.58 117.81 1krx h GLU 20 Ca 0.00 0.04 -0.02 0.00 0.07 0.00 0.00 59.36 59.45 1krx h GLU 20 Cb 0.56 0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.95 1krx h GLU 20 CO 0.00 -0.32 -0.24 0.00 0.07 0.00 0.00 179.01 178.52 1krx h ARG 21 N -1.03 -0.64 0.05 1.06 2.47 -1.62 0.61 114.38 115.27 1krx h ARG 21 Ca -0.06 0.04 0.03 0.00 -1.26 0.00 0.00 59.98 58.73 1krx h ARG 21 Cb 0.58 0.15 -0.05 0.00 -1.65 0.00 0.00 29.97 29.00 1krx h ARG 21 CO 0.11 -0.34 -0.37 0.00 0.56 0.00 0.00 179.97 179.93 1krx h ALA 22 N -0.59 -0.59 0.00 0.04 0.00 -1.68 0.15 119.26 116.58 1krx h ALA 22 Ca -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1krx h ALA 22 Cb 0.60 0.63 0.00 0.00 0.00 0.00 0.00 17.79 19.02 1krx h ALA 22 CO 0.11 -0.90 0.00 1.25 0.00 0.00 0.00 179.25 179.71 1krx h LEU 23 N -0.56 0.00 -0.51 0.00 5.85 -1.47 -0.97 115.31 117.66 1krx h LEU 23 Ca 0.04 0.00 -0.15 0.00 0.84 0.00 0.00 57.88 58.61 1krx h LEU 23 Cb 0.62 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.64 1krx h LEU 23 CO -0.26 0.00 -0.44 0.00 -0.34 0.00 0.00 178.44 177.40 1krx h ALA 24 N 2.01 0.69 0.00 1.25 0.00 0.16 -2.41 119.26 120.96 1krx h ALA 24 Ca 0.00 -0.47 -0.00 0.00 0.00 0.00 0.00 54.91 54.44 1krx h ALA 24 Cb 0.22 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 1krx h ALA 24 CO 0.00 0.67 -0.01 0.78 0.00 0.00 0.00 179.25 180.68 1krx h GLY 25 N 0.93 0.00 2.00 0.00 0.00 0.26 0.18 103.07 106.44 1krx h GLY 25 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.37 1krx h GLY 25 CO 0.09 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.63 1krx h ALA 26 N 1.99 1.00 0.00 3.60 0.00 -1.43 -3.47 119.26 120.94 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 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1krx h ALA 26 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 1krx n GLY 27 N 0.94 1.54 3.51 0.00 0.00 0.62 -5.12 105.19 106.69 1krx n GLY 27 Ca 0.04 -0.06 -0.24 0.00 0.00 0.00 0.00 46.02 45.76 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 2.64 -0.35 0.99 1.02 -1.19 -4.66 118.68 117.12 1krx s LEU 28 Ca 0.00 -1.24 -0.17 0.00 0.02 0.00 0.00 54.13 52.74 1krx s LEU 28 Cb 0.00 -0.82 -0.01 0.00 0.02 0.00 0.00 46.19 45.38 1krx s LEU 28 CO 0.00 -0.32 0.46 -0.89 0.02 0.00 0.00 176.35 175.62 1krx s THR 29 N -2.81 5.07 -0.38 5.49 2.01 0.10 -4.34 115.64 120.78 1krx s THR 29 Ca 0.32 0.22 -0.10 0.00 0.31 0.00 0.00 61.69 62.44 1krx s THR 29 Cb 0.05 -3.91 0.04 0.00 0.01 0.00 0.00 72.50 68.68 1krx s THR 29 CO 0.15 -0.18 0.21 0.00 -0.69 0.00 0.00 174.62 174.12 1krx s THR 31 N 1.52 1.87 0.29 0.00 -1.32 -0.92 -4.80 115.64 112.27 1krx s THR 31 Ca 0.02 -0.99 0.11 0.00 -1.21 0.00 0.00 61.69 59.62 1krx s THR 31 Cb -0.20 -1.57 -0.05 0.00 -1.51 0.00 0.00 72.50 69.17 1krx s THR 31 CO 0.06 0.53 -0.11 0.42 -2.21 0.00 0.00 174.62 173.30 1krx s THR 32 N -0.32 2.79 0.30 5.08 -4.23 -1.25 -0.50 115.64 117.51 1krx s THR 32 Ca 0.03 -2.19 0.03 0.00 -1.18 0.00 0.00 61.69 58.38 1krx s THR 32 Cb -0.11 -2.55 -0.04 0.00 1.34 0.00 0.00 72.50 71.14 1krx s THR 32 CO 0.01 -0.36 0.16 -0.36 -0.54 0.00 0.00 174.62 173.54 1krx s PHE 33 N -2.46 1.60 0.04 3.99 0.40 0.15 -4.92 117.98 116.77 1krx s PHE 33 Ca 0.31 -1.38 -0.24 0.00 -0.60 0.00 0.00 56.93 55.02 1krx s PHE 33 Cb -0.04 -0.85 -0.13 0.00 0.51 0.00 0.00 43.02 42.51 1krx s PHE 33 CO 0.17 -0.54 1.32 1.05 0.70 0.00 0.00 175.22 177.93 1krx h GLU 34 N 2.22 -0.85 0.00 0.44 -0.00 -1.93 -2.75 114.58 111.71 1krx h GLU 34 Ca -0.33 0.06 0.00 0.00 -0.00 0.00 0.00 59.36 59.09 1krx h GLU 34 Cb 1.25 0.19 0.00 0.00 -0.00 0.00 0.00 28.75 30.19 1krx h GLU 34 CO 0.51 -0.56 0.00 0.09 -0.00 0.00 0.00 179.01 179.05 1krx n ASN 35 N -4.44 0.00 0.00 3.06 3.02 -1.26 -3.44 115.26 112.20 1krx n ASN 35 Ca -0.11 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.44 1krx n ASN 35 Cb 0.35 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.52 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 -0.05 -1.27 0.52 7.41 0.00 -1.26 -2.09 105.19 108.44 1krx n GLY 36 Ca 0.00 0.50 0.33 0.00 0.00 0.00 0.00 46.02 46.85 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 0.69 1.61 -0.26 -1.98 0.33 115.58 115.97 1krx h ASN 37 Ca 0.00 0.00 -0.03 0.00 -0.56 0.00 0.00 56.30 55.71 1krx h ASN 37 Cb 0.00 0.00 0.01 0.00 -1.06 0.00 0.00 38.32 37.27 1krx h ASN 37 CO 0.00 0.00 -0.33 -0.33 -1.06 0.00 0.00 177.43 175.71 1krx h GLU 38 N 0.00 -0.90 -0.72 0.81 5.08 -1.97 -2.68 114.58 114.20 1krx h GLU 38 Ca 0.52 0.06 0.16 0.00 -1.00 0.00 0.00 59.36 59.10 1krx h GLU 38 Cb 2.17 0.20 -0.11 0.00 0.50 0.00 0.00 28.75 31.51 1krx h GLU 38 CO -0.01 -0.57 0.14 0.28 -1.00 0.00 0.00 179.01 177.86 1krx h VAL 39 N -1.09 0.50 -0.76 3.13 2.07 -1.34 0.41 116.25 119.17 1krx h VAL 39 Ca -0.09 -0.08 0.16 0.00 0.82 0.00 0.00 66.70 67.51 1krx h VAL 39 Cb 0.74 0.25 -0.11 0.00 -1.52 0.00 0.00 31.29 30.65 1krx h VAL 39 CO 0.16 0.04 0.25 -0.07 0.02 0.00 0.00 177.57 177.97 1krx h LEU 40 N 0.23 0.15 -0.17 2.57 3.38 -1.33 1.35 115.31 121.49 1krx h LEU 40 Ca 0.40 0.13 0.00 0.00 0.09 0.00 0.00 57.88 58.51 1krx h LEU 40 Cb 0.68 0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.57 1krx h LEU 40 CO -0.52 0.02 0.10 0.00 0.09 0.00 0.00 178.44 178.13 1krx h ALA 41 N 1.60 0.21 -0.04 1.53 0.00 -0.58 -1.80 119.26 120.18 1krx h ALA 41 Ca 0.43 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 55.20 1krx h ALA 41 Cb 0.72 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1krx h ALA 41 CO -0.47 -0.31 -0.58 0.00 0.00 0.00 0.00 179.25 177.88 1krx h ALA 42 N 1.07 0.95 0.00 0.00 0.00 -0.76 -2.94 119.26 117.58 1krx h ALA 42 Ca 0.06 -0.53 -0.04 0.00 0.00 0.00 0.00 54.91 54.40 1krx h ALA 42 Cb -0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1krx h ALA 42 CO -0.02 0.72 -0.21 -0.07 0.00 0.00 0.00 179.25 179.66 1krx h LEU 43 N 0.10 0.00 -2.54 0.00 3.38 0.21 -2.04 115.31 114.43 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 1.05 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.80 1krx h LEU 43 CO 0.08 0.21 0.15 0.00 0.09 0.00 0.00 178.44 178.98 1krx h ALA 44 N 1.79 1.16 0.00 1.53 0.00 -1.14 -1.76 119.26 120.84 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 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1krx h ALA 44 CO 0.03 -0.16 0.00 0.45 0.00 0.00 0.00 179.25 179.57 1krx n SER 45 N -3.00 0.79 -3.62 0.00 2.88 -0.92 -5.08 113.62 104.67 1krx n SER 45 Ca -0.02 -1.13 -0.11 0.00 -1.33 0.00 0.00 58.87 56.28 1krx n SER 45 Cb 0.21 0.00 -0.04 0.00 -0.75 0.00 0.00 64.21 63.63 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 -0.13 1.07 -0.14 -1.46 2.36 -0.66 -5.14 119.74 115.64 1krx s LYS 46 Ca 0.00 -0.68 -0.04 0.00 -2.55 0.00 0.00 55.97 52.70 1krx s LYS 46 Cb 0.00 0.47 0.05 0.00 -1.05 0.00 0.00 37.83 37.31 1krx s LYS 46 CO 0.00 -0.42 0.07 0.99 1.55 0.00 0.00 175.35 177.54 1krx s THR 47 N -3.75 0.05 0.51 3.43 2.01 -1.26 -4.09 115.64 112.55 1krx s THR 47 Ca 0.02 -0.09 -0.18 0.00 0.31 0.00 0.00 61.69 61.75 1krx s THR 47 Cb 0.02 -0.57 -0.07 0.00 0.01 0.00 0.00 72.50 71.88 1krx s THR 47 CO -0.12 -0.13 1.01 -2.16 -0.69 0.00 0.00 174.62 172.53 1krx s PRO 48 N 2.08 3.79 0.25 4.92 0.04 -1.26 -4.96 135.00 139.86 1krx s PRO 48 Ca 0.02 1.16 0.11 0.00 0.04 0.00 0.00 61.00 62.33 1krx s PRO 48 Cb -0.15 -2.11 0.26 0.00 0.04 0.00 0.00 34.50 32.54 1krx s PRO 48 CO -0.07 -0.41 1.54 -0.44 0.04 0.00 0.00 177.00 177.66 1krx h ASP 49 N 1.14 0.00 -2.23 6.66 3.32 -1.11 -3.41 116.42 120.78 1krx h ASP 49 Ca -0.48 0.00 -0.41 0.00 0.02 0.00 0.00 57.03 56.16 1krx h ASP 49 Cb 1.20 0.00 -0.34 0.00 0.22 0.00 0.00 39.33 40.41 1krx h ASP 49 CO 0.60 0.66 -0.71 0.54 -1.72 0.00 0.00 179.24 178.61 1krx s VAL 50 N -3.36 -0.24 0.32 -1.35 0.11 -1.15 -4.74 120.40 109.99 1krx s VAL 50 Ca -0.00 -0.91 -0.13 0.00 -2.93 0.00 0.00 61.98 58.01 1krx s VAL 50 Cb 0.11 -0.90 -0.08 0.00 -1.53 0.00 0.00 36.38 33.99 1krx s VAL 50 CO 0.76 -0.63 0.70 -0.22 -3.33 0.00 0.00 175.10 172.38 1krx s LEU 51 N 1.78 4.04 -0.08 2.54 2.96 0.19 -2.30 118.68 127.82 1krx s LEU 51 Ca 0.13 1.17 0.00 0.00 -0.22 0.00 0.00 54.13 55.22 1krx s LEU 51 Cb -0.16 -3.98 0.02 0.00 0.50 0.00 0.00 46.19 42.57 1krx s LEU 51 CO -0.17 -0.21 -0.06 -0.76 -1.32 0.00 0.00 176.35 173.82 1krx s LEU 52 N -3.11 1.22 0.09 -0.68 1.43 0.26 0.88 118.68 118.77 1krx s LEU 52 Ca 0.52 -0.21 0.07 0.00 -1.03 0.00 0.00 54.13 53.47 1krx s LEU 52 Cb -0.10 -0.66 -0.03 0.00 0.03 0.00 0.00 46.19 45.43 1krx s LEU 52 CO 0.21 -0.08 -0.17 -0.44 0.23 0.00 0.00 176.35 176.10 1krx s SER 53 N 1.29 2.12 0.77 2.29 0.01 0.29 0.81 113.70 121.28 1krx s SER 53 Ca -0.04 -0.67 -0.10 0.00 1.31 0.00 0.00 55.95 56.45 1krx s SER 53 Cb -0.14 -0.09 0.08 0.00 0.21 0.00 0.00 66.02 66.08 1krx s SER 53 CO -0.03 -0.02 1.11 -0.62 0.41 0.00 0.00 173.24 174.09 1krx s ASP 54 N -1.91 4.55 -0.43 2.44 2.15 0.85 -2.69 116.67 121.62 1krx s ASP 54 Ca 0.03 0.58 0.05 0.00 0.43 0.00 0.00 52.55 53.63 1krx s ASP 54 Cb -0.09 -1.11 0.17 0.00 -0.30 0.00 0.00 42.92 41.59 1krx s ASP 54 CO 0.03 -1.82 0.46 -0.51 -0.17 0.00 0.00 175.17 173.16 1krx s ILE 55 N -3.44 -0.17 0.00 4.11 2.07 -1.26 -4.72 121.20 117.79 1krx s ILE 55 Ca 0.62 -1.87 0.00 0.00 -1.41 0.00 0.00 60.65 57.99 1krx s ILE 55 Cb -0.10 -0.79 0.00 0.00 0.13 0.00 0.00 42.46 41.70 1krx s ILE 55 CO 0.47 -0.76 0.00 -1.14 -1.91 0.00 0.00 174.94 171.60 1krx n ARG 56 N 3.14 0.00 0.15 3.50 0.00 -0.90 -4.41 116.66 118.13 1krx n ARG 56 Ca 0.23 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 58.08 1krx n ARG 56 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.96 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 -0.02 -0.14 1.56 0.31 -4.97 117.12 113.86 1krx n MET 57 Ca 0.00 0.00 -0.02 0.00 -0.27 0.00 0.00 57.70 57.41 1krx n MET 57 Cb 0.00 0.00 0.02 0.00 2.15 0.00 0.00 33.22 35.39 1krx n MET 57 CO 0.00 0.00 0.00 -0.35 -0.73 0.00 0.00 175.97 174.89 1krx n PRO 58 N -3.11 -1.91 0.00 2.12 -0.04 -0.94 -4.85 135.00 126.27 1krx n PRO 58 Ca 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 63.50 63.34 1krx n PRO 58 Cb 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 33.50 33.30 1krx n PRO 58 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1krx n GLY 59 N -0.44 -2.59 2.52 0.55 0.00 -1.26 -3.13 105.19 100.83 1krx n GLY 59 Ca 0.01 0.07 -0.24 0.00 0.00 0.00 0.00 46.02 45.86 1krx n GLY 59 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1krx n MET 60 N -1.90 2.32 0.00 1.61 2.81 -1.26 -4.77 117.12 115.93 1krx n MET 60 Ca 0.00 -1.52 0.00 0.00 -1.81 0.00 0.00 57.70 54.37 1krx n MET 60 Cb 0.00 -2.46 0.00 0.00 -0.71 0.00 0.00 33.22 30.05 1krx n MET 60 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1krx n ASP 61 N 3.95 0.00 0.00 7.83 9.92 -1.18 -1.70 116.55 135.36 1krx n ASP 61 Ca 0.49 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.75 1krx n ASP 61 Cb 0.19 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.67 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 0.04 0.34 0.44 0.00 -1.26 0.12 105.19 104.86 1krx n GLY 62 Ca 0.00 -0.02 0.22 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.86 0.99 4.07 -1.61 -1.11 115.31 115.78 1krx h LEU 63 Ca 0.00 0.00 0.05 0.00 0.08 0.00 0.00 57.88 58.01 1krx h LEU 63 Cb 0.00 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.73 1krx h LEU 63 CO 0.00 0.00 0.21 0.00 -1.08 0.00 0.00 178.44 177.57 1krx h ALA 64 N 1.91 2.07 -0.66 1.53 0.00 -1.86 -1.46 119.26 120.79 1krx h ALA 64 Ca 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.82 1krx h ALA 64 Cb 0.09 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 1krx h ALA 64 CO -0.00 -0.13 0.11 -0.07 0.00 0.00 0.00 179.25 179.16 1krx h LEU 65 N 0.17 1.04 -0.67 0.00 3.38 -1.52 -2.71 115.31 115.00 1krx h LEU 65 Ca 0.13 -0.25 0.01 0.00 0.09 0.00 0.00 57.88 57.86 1krx h LEU 65 Cb 0.32 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 1krx h LEU 65 CO -0.02 1.03 0.44 -0.07 0.09 0.00 0.00 178.44 179.91 1krx h LEU 66 N 1.02 0.77 -0.83 1.67 4.07 -1.42 -1.80 115.31 118.79 1krx h LEU 66 Ca 0.20 -0.02 0.11 0.00 0.08 0.00 0.00 57.88 58.25 1krx h LEU 66 Cb 0.43 -0.19 -0.08 0.00 1.08 0.00 0.00 40.66 41.90 1krx h LEU 66 CO 0.01 0.56 0.45 0.11 -1.08 0.00 0.00 178.44 178.50 1krx h LYS 67 N 0.91 0.70 -0.38 1.13 1.57 -1.30 0.17 116.57 119.36 1krx h LYS 67 Ca 0.24 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.97 1krx h LYS 67 Cb -0.10 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.03 1krx h LYS 67 CO -0.05 0.46 0.18 1.96 -0.57 0.00 0.00 179.45 181.43 1krx h GLN 68 N 0.72 0.53 -0.84 3.15 1.08 -1.14 -2.45 115.11 116.16 1krx h GLN 68 Ca 0.42 -0.06 0.01 0.00 -1.45 0.00 0.00 58.65 57.58 1krx h GLN 68 Cb 0.47 -0.11 -0.04 0.00 -0.05 0.00 0.00 27.48 27.75 1krx h GLN 68 CO -0.29 0.42 0.56 0.82 -0.95 0.00 0.00 178.83 179.38 1krx h ILE 69 N 0.53 1.20 0.00 2.54 1.08 -0.19 -2.52 117.51 120.15 1krx h ILE 69 Ca 0.14 -0.39 -0.12 0.00 -0.39 0.00 0.00 64.86 64.10 1krx h ILE 69 Cb 0.06 -0.02 -0.02 0.00 -3.07 0.00 0.00 36.82 33.77 1krx h ILE 69 CO -0.02 0.20 -0.57 0.07 -0.69 0.00 0.00 178.15 177.14 1krx h LYS 70 N 1.12 0.00 -0.58 2.37 2.10 -1.16 0.66 116.57 121.09 1krx h LYS 70 Ca 0.32 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.92 1krx h LYS 70 Cb -0.10 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.20 1krx h LYS 70 CO -0.08 0.57 0.20 1.96 -2.00 0.00 0.00 179.45 180.11 1krx h GLN 71 N 0.00 0.89 0.00 0.07 4.20 -1.14 -3.37 115.11 115.76 1krx h GLN 71 Ca -0.01 -0.18 -0.38 0.00 0.06 0.00 0.00 58.65 58.14 1krx h GLN 71 Cb 1.18 -0.13 -0.06 0.00 0.30 0.00 0.00 27.48 28.77 1krx h GLN 71 CO 0.07 0.79 -2.27 0.54 -0.67 0.00 0.00 178.83 177.29 1krx n ARG 72 N -4.44 0.48 -3.19 1.46 1.74 -1.14 -4.97 116.66 106.59 1krx n ARG 72 Ca 0.03 0.21 -0.39 0.00 -0.77 0.00 0.00 57.85 56.93 1krx n ARG 72 Cb 0.19 -1.31 -0.06 0.00 -1.02 0.00 0.00 32.46 30.27 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 -2.42 3.69 0.00 -1.55 3.76 0.23 -5.03 115.29 113.98 1krx s HIS 73 Ca -0.32 1.22 0.00 0.00 -0.15 0.00 0.00 55.06 55.82 1krx s HIS 73 Cb 0.12 -2.62 0.00 0.00 1.11 0.00 0.00 32.58 31.20 1krx s HIS 73 CO 0.40 0.36 0.68 -0.35 -0.85 0.00 0.00 174.74 174.98 1krx n PRO 74 N 2.67 0.00 -2.80 8.40 -0.04 -1.26 -3.47 135.00 138.50 1krx n PRO 74 Ca -0.07 0.40 -0.11 0.00 -0.04 0.00 0.00 63.50 63.68 1krx n PRO 74 Cb 0.51 -1.18 0.02 0.00 -0.04 0.00 0.00 33.50 32.81 1krx n PRO 74 CO 0.00 0.00 0.00 -1.33 -0.04 0.00 0.00 175.50 174.13 1krx n MET 75 N -1.34 1.10 -1.56 0.54 2.81 -1.25 -4.47 117.12 112.95 1krx n MET 75 Ca 0.00 -3.22 -0.46 0.00 -1.81 0.00 0.00 57.70 52.21 1krx n MET 75 Cb 0.00 -1.32 -0.05 0.00 -0.71 0.00 0.00 33.22 31.14 1krx n MET 75 CO 0.00 0.00 0.00 -0.11 1.51 0.00 0.00 175.97 177.37 1krx n LEU 76 N 0.02 2.96 -4.63 4.03 -0.00 -1.26 -4.37 117.00 113.74 1krx n LEU 76 Ca 0.13 0.38 -0.43 0.00 -0.00 0.00 0.00 56.01 56.10 1krx n LEU 76 Cb 0.78 -1.44 -0.03 0.00 -0.00 0.00 0.00 43.42 42.73 1krx n LEU 76 CO 0.24 -0.59 1.64 -2.84 -0.00 0.00 0.00 177.39 175.83 1krx s PRO 77 N 5.99 3.70 0.17 1.96 0.02 -1.26 -3.41 135.00 142.16 1krx s PRO 77 Ca 1.02 2.19 0.10 0.00 0.02 0.00 0.00 61.00 64.34 1krx s PRO 77 Cb -0.55 -4.21 -0.04 0.00 0.02 0.00 0.00 34.50 29.72 1krx s PRO 77 CO 0.42 -1.44 -0.23 0.08 -0.33 0.00 0.00 177.00 175.50 1krx s VAL 78 N 6.00 2.13 -0.13 3.83 1.01 -1.25 0.56 120.40 132.56 1krx s VAL 78 Ca 0.89 -1.90 -0.01 0.00 0.00 0.00 0.00 61.98 60.96 1krx s VAL 78 Cb -0.35 -1.97 0.03 0.00 0.00 0.00 0.00 36.38 34.09 1krx s VAL 78 CO 0.36 -0.13 -0.05 -0.63 0.00 0.00 0.00 175.10 174.66 1krx s ILE 79 N -1.61 0.92 0.16 2.22 1.01 0.25 -0.11 121.20 124.05 1krx s ILE 79 Ca 0.17 -0.35 -0.07 0.00 0.00 0.00 0.00 60.65 60.39 1krx s ILE 79 Cb -0.08 -1.04 -0.06 0.00 0.01 0.00 0.00 42.46 41.29 1krx s ILE 79 CO 0.08 0.24 0.43 -0.63 0.00 0.00 0.00 174.94 175.06 1krx s ILE 80 N 1.73 5.08 -0.43 2.92 -1.09 -1.11 0.10 121.20 128.41 1krx s ILE 80 Ca 0.03 0.23 0.23 0.00 -2.23 0.00 0.00 60.65 58.92 1krx s ILE 80 Cb -0.14 -3.63 0.17 0.00 -1.58 0.00 0.00 42.46 37.29 1krx s ILE 80 CO -0.08 0.04 1.39 0.00 -1.23 0.00 0.00 174.94 175.07 1krx h MET 81 N 2.87 0.00 -3.80 2.79 -0.00 -1.57 0.68 114.93 115.90 1krx h MET 81 Ca -0.47 0.00 -0.09 0.00 -0.00 0.00 0.00 59.70 59.15 1krx h MET 81 Cb 1.17 0.00 -0.14 0.00 -0.00 0.00 0.00 31.60 32.63 1krx h MET 81 CO 0.71 0.00 -0.34 0.99 -0.00 0.00 0.00 176.91 178.26 1krx s THR 82 N -3.24 0.12 -0.05 -0.10 2.01 -1.19 -0.04 115.64 113.15 1krx s THR 82 Ca 0.05 -1.18 0.09 0.00 0.31 0.00 0.00 61.69 60.95 1krx s THR 82 Cb 0.09 -1.42 -0.13 0.00 0.01 0.00 0.00 72.50 71.04 1krx s THR 82 CO 0.71 -0.57 0.13 0.00 -0.69 0.00 0.00 174.62 174.20 1krx n ALA 83 N -0.10 2.08 -0.37 7.40 0.00 -1.26 -4.81 120.51 123.45 1krx n ALA 83 Ca -0.14 -0.41 0.01 0.00 0.00 0.00 0.00 53.44 52.91 1krx n ALA 83 Cb 0.63 -0.15 -0.00 0.00 0.00 0.00 0.00 19.45 19.93 1krx n ALA 83 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1krx n HIS 84 N -2.07 -1.51 -1.22 0.00 8.25 -1.26 -3.12 115.22 114.29 1krx n HIS 84 Ca -0.08 0.08 -0.22 0.00 -0.26 0.00 0.00 57.72 57.24 1krx n HIS 84 Cb 0.51 -0.06 -0.11 0.00 1.12 0.00 0.00 29.99 31.45 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 -3.75 6.44 -0.94 0.41 2.88 -1.26 -3.56 113.62 113.84 1krx n SER 85 Ca 0.00 -2.66 -0.05 0.00 -1.33 0.00 0.00 58.87 54.83 1krx n SER 85 Cb 0.03 -1.42 -0.05 0.00 -0.75 0.00 0.00 64.21 62.02 1krx n SER 85 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1krx n ASP 86 N 2.45 -0.75 0.23 -3.46 9.92 -1.18 -4.96 116.55 118.79 1krx n ASP 86 Ca 0.54 -1.85 0.12 0.00 -0.53 0.00 0.00 54.79 53.07 1krx n ASP 86 Cb 0.66 0.22 0.44 0.00 -0.64 0.00 0.00 41.12 41.81 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 0.04 0.00 -0.37 0.64 3.38 -1.60 -2.43 115.31 114.98 1krx h LEU 87 Ca -0.46 0.00 0.07 0.00 0.09 0.00 0.00 57.88 57.58 1krx h LEU 87 Cb 1.37 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 42.03 1krx h LEU 87 CO -0.23 0.00 -0.40 0.44 0.09 0.00 0.00 178.44 178.35 1krx h ASP 88 N 0.00 -1.31 0.46 -0.43 5.19 -1.92 0.27 116.42 118.68 1krx h ASP 88 Ca 0.09 0.20 0.00 0.00 -0.62 0.00 0.00 57.03 56.70 1krx h ASP 88 Cb 1.53 0.58 0.00 0.00 0.18 0.00 0.00 39.33 41.62 1krx h ASP 88 CO -0.00 -0.36 0.00 0.00 -3.12 0.00 0.00 179.24 175.76 1krx h ALA 89 N 0.48 1.00 0.07 3.45 0.00 -1.81 -2.92 119.26 119.53 1krx h ALA 89 Ca 0.14 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 1krx h ALA 89 Cb 0.58 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1krx h ALA 89 CO -0.54 0.00 -0.04 0.00 0.00 0.00 0.00 179.25 178.67 1krx h ALA 90 N 2.00 -0.10 -0.07 0.00 0.00 -0.60 -0.46 119.26 120.03 1krx h ALA 90 Ca 0.00 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1krx h ALA 90 Cb 0.23 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.06 1krx h ALA 90 CO 0.00 -0.43 0.01 0.28 0.00 0.00 0.00 179.25 179.11 1krx h VAL 91 N -0.36 1.22 -0.05 0.00 2.07 -1.30 -2.37 116.25 115.46 1krx h VAL 91 Ca -0.01 -0.68 0.02 0.00 0.82 0.00 0.00 66.70 66.85 1krx h VAL 91 Cb 0.31 1.53 -0.00 0.00 -1.52 0.00 0.00 31.29 31.61 1krx h VAL 91 CO 0.02 0.19 0.06 0.28 0.02 0.00 0.00 177.57 178.14 1krx h SER 92 N -0.13 0.00 0.18 0.57 0.02 -1.57 -1.91 113.55 110.71 1krx h SER 92 Ca 0.02 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.96 1krx h SER 92 Cb 0.29 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.83 1krx h SER 92 CO 0.00 0.00 -0.08 0.00 -1.14 0.00 0.00 176.83 175.61 1krx h ALA 93 N 1.92 -0.24 -0.45 3.77 0.00 -0.53 0.22 119.26 123.96 1krx h ALA 93 Ca 0.02 -0.08 0.12 0.00 0.00 0.00 0.00 54.91 54.97 1krx h ALA 93 Cb 0.15 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1krx h ALA 93 CO -0.00 -0.59 0.32 1.88 0.00 0.00 0.00 179.25 180.86 1krx h TYR 94 N -0.31 0.07 0.03 0.00 0.05 -1.25 1.89 116.97 117.44 1krx h TYR 94 Ca -0.02 0.00 -0.25 0.00 0.05 0.00 0.00 58.73 58.50 1krx h TYR 94 Cb 0.24 -0.02 0.01 0.00 1.01 0.00 0.00 36.73 37.97 1krx h TYR 94 CO -0.04 0.03 -1.04 0.37 -1.05 0.00 0.00 178.16 176.43 1krx h GLN 95 N 0.06 0.52 -0.37 4.88 4.15 -1.22 -3.28 115.11 119.86 1krx h GLN 95 Ca 0.21 -0.60 0.00 0.00 0.77 0.00 0.00 58.65 59.03 1krx h GLN 95 Cb 0.77 0.18 0.00 0.00 0.21 0.00 0.00 27.48 28.64 1krx h GLN 95 CO -0.01 1.22 0.00 0.00 -1.93 0.00 0.00 178.83 178.11 1krx n GLN 96 N -3.77 2.51 0.00 1.69 10.64 0.70 -4.94 117.38 124.21 1krx n GLN 96 Ca -0.09 -2.28 0.00 0.00 -1.83 0.00 0.00 57.00 52.79 1krx n GLN 96 Cb 0.89 -1.51 0.00 0.00 -0.86 0.00 0.00 30.24 28.75 1krx n GLN 96 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1krx n GLY 97 N 1.50 0.93 3.58 2.61 0.00 0.62 -3.85 105.19 110.59 1krx n GLY 97 Ca 0.19 -0.49 -0.01 0.00 0.00 0.00 0.00 46.02 45.71 1krx n GLY 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1krx s ALA 98 N 0.00 -2.36 0.03 4.61 0.00 -0.67 -3.78 121.76 119.58 1krx s ALA 98 Ca 0.00 2.18 -0.26 0.00 0.00 0.00 0.00 51.96 53.88 1krx s ALA 98 Cb 0.00 -1.79 -0.17 0.00 0.00 0.00 0.00 23.12 21.16 1krx s ALA 98 CO 0.00 -0.53 1.40 0.35 0.00 0.00 0.00 175.76 176.98 1krx h PHE 99 N 6.57 -0.33 0.00 0.00 3.57 -0.77 -3.33 116.94 122.65 1krx h PHE 99 Ca -0.24 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.25 1krx h PHE 99 Cb 1.17 0.11 0.00 0.00 2.79 0.00 0.00 35.95 40.02 1krx h PHE 99 CO 0.14 -0.05 0.00 -3.47 -2.23 0.00 0.00 178.31 172.70 1krx n ASP 100 N -5.14 0.00 -4.03 0.41 -0.08 -1.15 -4.97 116.55 101.59 1krx n ASP 100 Ca -0.09 0.00 -0.31 0.00 -1.51 0.00 0.00 54.79 52.88 1krx n ASP 100 Cb 0.23 0.00 -0.16 0.00 2.34 0.00 0.00 41.12 43.53 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 2.31 -0.15 -0.67 1.51 -1.26 -2.76 117.35 113.33 1krx s TYR 101 Ca 0.00 -1.37 -0.07 0.00 -1.01 0.00 0.00 57.07 54.62 1krx s TYR 101 Cb 0.00 -1.65 -0.04 0.00 -0.11 0.00 0.00 41.96 40.16 1krx s TYR 101 CO 0.00 -0.71 0.09 -1.17 -1.11 0.00 0.00 175.55 172.65 1krx s LEU 102 N 1.44 4.01 1.05 -1.29 2.96 0.24 -4.94 118.68 122.15 1krx s LEU 102 Ca 0.03 0.22 -0.19 0.00 -0.22 0.00 0.00 54.13 53.98 1krx s LEU 102 Cb -0.14 -2.00 0.02 0.00 0.50 0.00 0.00 46.19 44.58 1krx s LEU 102 CO -0.10 0.27 -0.20 -0.81 -1.32 0.00 0.00 176.35 174.18 1krx n PRO 103 N 2.91 -0.93 -0.34 0.98 -0.04 -1.25 -3.17 135.00 133.16 1krx n PRO 103 Ca -0.18 -0.25 0.05 0.00 -0.04 0.00 0.00 63.50 63.08 1krx n PRO 103 Cb 0.53 -1.58 0.13 0.00 -0.04 0.00 0.00 33.50 32.54 1krx n PRO 103 CO 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 175.50 175.24 1krx h LYS 104 N -1.71 -0.00 -6.47 0.54 1.63 -0.84 -3.41 116.57 106.31 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 1.34 0.00 0.23 0.00 -0.60 0.00 0.00 32.23 33.20 1krx h LYS 104 CO 0.34 -0.00 -1.23 -0.35 -3.45 0.00 0.00 179.45 174.75 1krx n PRO 105 N -5.60 -0.41 0.00 1.90 -0.04 -1.26 -4.91 135.00 124.68 1krx n PRO 105 Ca 0.15 -0.10 0.00 0.00 -0.04 0.00 0.00 63.50 63.51 1krx n PRO 105 Cb 0.47 -1.51 0.00 0.00 -0.04 0.00 0.00 33.50 32.42 1krx n PRO 105 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 1krx n PHE 106 N -3.42 0.00 -0.81 0.54 3.72 -1.26 -4.92 117.46 111.30 1krx n PHE 106 Ca 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.42 1krx n PHE 106 Cb 0.58 0.00 -0.00 0.00 -0.94 0.00 0.00 39.48 39.12 1krx n PHE 106 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 1krx n ASP 107 N -0.16 -0.98 -0.07 4.37 5.68 -1.26 -0.19 116.55 123.95 1krx n ASP 107 Ca 0.00 0.00 -0.12 0.00 -0.50 0.00 0.00 54.79 54.17 1krx n ASP 107 Cb 0.00 -0.01 -0.06 0.00 -1.14 0.00 0.00 41.12 39.92 1krx n ASP 107 CO 0.00 0.00 0.00 0.40 -1.33 0.00 0.00 177.20 176.27 1krx h ILE 108 N -0.00 1.30 0.07 2.12 5.03 -1.96 0.13 117.51 124.20 1krx h ILE 108 Ca 0.00 -1.11 0.02 0.00 -0.12 0.00 0.00 64.86 63.65 1krx h ILE 108 Cb 0.00 1.61 -0.05 0.00 -3.03 0.00 0.00 36.82 35.35 1krx h ILE 108 CO 0.00 0.34 -0.45 -0.78 -0.68 0.00 0.00 178.15 176.57 1krx h ASP 109 N 0.11 -1.36 1.13 1.72 1.82 -1.98 0.86 116.42 118.72 1krx h ASP 109 Ca 0.05 0.15 -0.15 0.00 -0.39 0.00 0.00 57.03 56.69 1krx h ASP 109 Cb 0.55 0.52 -0.02 0.00 0.68 0.00 0.00 39.33 41.06 1krx h ASP 109 CO 0.03 -0.50 -0.70 -0.33 -1.61 0.00 0.00 179.24 176.12 1krx h GLU 110 N -0.66 0.00 0.00 0.28 4.39 -0.63 -2.76 114.58 115.20 1krx h GLU 110 Ca 0.02 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.69 1krx h GLU 110 Cb 0.70 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.34 1krx h GLU 110 CO -0.29 0.70 -0.31 0.00 -1.16 0.00 0.00 179.01 177.96 1krx h ALA 111 N 1.30 0.03 -0.66 3.43 0.00 0.68 -3.06 119.26 120.99 1krx h ALA 111 Ca -0.01 -0.39 0.16 0.00 0.00 0.00 0.00 54.91 54.67 1krx h ALA 111 Cb 1.46 0.24 -0.03 0.00 0.00 0.00 0.00 17.79 19.46 1krx h ALA 111 CO 0.09 0.24 0.45 0.28 0.00 0.00 0.00 179.25 180.32 1krx h VAL 112 N -1.00 0.74 0.23 0.00 2.07 0.62 0.48 116.25 119.39 1krx h VAL 112 Ca -0.04 -0.06 -0.01 0.00 0.82 0.00 0.00 66.70 67.40 1krx h VAL 112 Cb 0.49 0.55 0.00 0.00 -1.52 0.00 0.00 31.29 30.81 1krx h VAL 112 CO -0.03 0.03 -0.11 0.00 0.02 0.00 0.00 177.57 177.48 1krx h ALA 113 N 1.68 -0.31 0.00 1.67 0.00 -1.50 -1.84 119.26 118.96 1krx h ALA 113 Ca 0.32 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 1krx h ALA 113 Cb 1.00 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.91 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 -0.40 0.00 0.00 0.00 5.85 -0.88 -2.88 115.31 117.00 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 0.31 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.34 1krx h LEU 114 CO 0.05 0.05 -0.00 1.62 -0.34 0.00 0.00 178.44 179.82 1krx h VAL 115 N 0.00 1.75 -0.63 1.05 3.04 0.06 -2.57 116.25 118.95 1krx h VAL 115 Ca -0.00 -2.25 -0.05 0.00 -1.01 0.00 0.00 66.70 63.38 1krx h VAL 115 Cb 0.75 3.28 -0.03 0.00 -2.01 0.00 0.00 31.29 33.28 1krx h VAL 115 CO 0.01 0.58 0.18 -0.33 -1.01 0.00 0.00 177.57 177.00 1krx h GLU 116 N -0.97 0.98 0.00 4.17 5.08 -1.43 -1.85 114.58 120.57 1krx h GLU 116 Ca -0.00 -0.22 -0.04 0.00 -1.00 0.00 0.00 59.36 58.10 1krx h GLU 116 Cb 0.95 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.06 1krx h GLU 116 CO 0.00 0.88 -0.19 0.00 -1.00 0.00 0.00 179.01 178.70 1krx h ARG 117 N 0.90 0.00 0.13 2.33 2.47 -1.64 -1.44 114.38 117.14 1krx h ARG 117 Ca 0.20 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 58.91 1krx h ARG 117 Cb 0.31 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.64 1krx h ARG 117 CO -0.00 0.19 -0.06 0.00 0.56 0.00 0.00 179.97 180.66 1krx h ALA 118 N 1.81 -0.17 -0.11 0.04 0.00 -0.96 -2.23 119.26 117.65 1krx h ALA 118 Ca -0.00 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.64 1krx h ALA 118 Cb 0.52 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 1krx h ALA 118 CO 0.02 -0.25 -0.06 0.82 0.00 0.00 0.00 179.25 179.79 1krx h ILE 119 N -0.87 1.12 -0.38 0.00 2.04 -1.31 -2.02 117.51 116.08 1krx h ILE 119 Ca -0.02 -0.49 -0.13 0.00 1.00 0.00 0.00 64.86 65.22 1krx h ILE 119 Cb 0.54 1.10 -0.01 0.00 -0.74 0.00 0.00 36.82 37.71 1krx h ILE 119 CO 0.03 0.15 -0.29 0.28 0.00 0.00 0.00 178.15 178.33 1krx h SER 120 N 0.16 0.84 0.28 1.72 0.02 -1.30 -2.81 113.55 112.46 1krx h SER 120 Ca 0.04 -0.33 -0.05 0.00 -0.84 0.00 0.00 61.79 60.60 1krx h SER 120 Cb 0.22 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.52 1krx h SER 120 CO 0.01 1.07 -0.26 0.45 -1.14 0.00 0.00 176.83 176.96 1krx h HIS 121 N 0.69 0.00 -0.33 3.45 3.86 -0.72 -2.62 115.15 119.48 1krx h HIS 121 Ca 0.08 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.15 1krx h HIS 121 Cb 0.82 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.28 1krx h HIS 121 CO 0.05 0.26 -0.36 1.88 0.86 0.00 0.00 177.93 180.62 1krx h TYR 122 N 0.00 0.89 -1.79 2.45 0.05 -1.24 -3.44 116.97 113.88 1krx h TYR 122 Ca -0.00 -0.25 -0.01 0.00 0.05 0.00 0.00 58.73 58.52 1krx h TYR 122 Cb 0.47 -0.19 0.00 0.00 1.01 0.00 0.00 36.73 38.02 1krx h TYR 122 CO 0.00 1.00 0.00 0.94 -1.05 0.00 0.00 178.16 179.05 1krx n GLN 123 N -4.06 -0.50 0.00 4.88 7.27 -0.99 -5.14 117.38 118.85 1krx n GLN 123 Ca -0.01 -0.03 0.16 0.00 0.07 0.00 0.00 57.00 57.18 1krx n GLN 123 Cb 0.51 -0.02 0.86 0.00 2.41 0.00 0.00 30.24 34.00 1krx n GLN 123 CO 0.00 0.00 0.00 -1.91 0.07 0.00 0.00 177.06 175.22