#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 2.77 -0.01 3.17 0.74 -1.26 -5.05 119.66 120.02 1krx s GLN 2 Ca 0.00 -1.21 -0.25 0.00 0.05 0.00 0.00 55.36 53.95 1krx s GLN 2 Cb 0.00 -2.48 -0.18 0.00 1.10 0.00 0.00 33.01 31.45 1krx s GLN 2 CO 0.00 0.25 1.22 -0.09 -0.55 0.00 0.00 175.29 176.12 1krx h ARG 3 N 1.41 -0.17 -4.39 1.67 2.43 -2.04 -3.50 114.38 109.80 1krx h ARG 3 Ca -0.46 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 58.72 1krx h ARG 3 Cb 1.25 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.84 1krx h ARG 3 CO 0.60 0.22 -0.50 0.41 -1.51 0.00 0.00 179.97 179.19 1krx n GLY 4 N 0.03 -2.67 3.16 2.80 0.00 -1.26 -4.60 105.19 102.65 1krx n GLY 4 Ca -0.09 0.44 -0.34 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.44 2.52 -0.22 -0.61 1.09 -1.26 -0.51 121.20 120.76 1krx s ILE 5 Ca 0.07 -1.10 -0.06 0.00 -1.10 0.00 0.00 60.65 58.46 1krx s ILE 5 Cb -0.02 -2.25 -0.03 0.00 -1.06 0.00 0.00 42.46 39.10 1krx s ILE 5 CO 0.49 0.26 0.04 0.54 -0.10 0.00 0.00 174.94 176.18 1krx s VAL 6 N 1.28 4.17 -0.07 2.92 0.11 0.41 -1.53 120.40 127.69 1krx s VAL 6 Ca 0.00 -0.23 0.02 0.00 -2.93 0.00 0.00 61.98 58.84 1krx s VAL 6 Cb -0.16 -2.92 -0.03 0.00 -1.53 0.00 0.00 36.38 31.74 1krx s VAL 6 CO -0.07 0.38 -0.11 0.26 -3.33 0.00 0.00 175.10 172.24 1krx s TRP 7 N 1.29 2.83 0.07 1.54 0.52 -1.08 -2.03 118.94 122.08 1krx s TRP 7 Ca 0.04 -0.17 0.07 0.00 0.02 0.00 0.00 56.10 56.07 1krx s TRP 7 Cb -0.15 -1.71 -0.03 0.00 -1.15 0.00 0.00 33.47 30.43 1krx s TRP 7 CO 0.02 0.17 -0.19 0.08 0.02 0.00 0.00 176.95 177.06 1krx s VAL 8 N -0.54 1.52 -0.07 4.03 1.01 0.16 0.30 120.40 126.81 1krx s VAL 8 Ca 0.08 -1.33 -0.01 0.00 0.00 0.00 0.00 61.98 60.72 1krx s VAL 8 Cb -0.12 -1.37 0.03 0.00 0.00 0.00 0.00 36.38 34.92 1krx s VAL 8 CO 0.02 -0.00 -0.01 -0.69 0.00 0.00 0.00 175.10 174.41 1krx s VAL 9 N -1.03 0.47 0.00 2.92 1.01 0.35 -0.86 120.40 123.26 1krx s VAL 9 Ca 0.05 0.04 0.00 0.00 0.00 0.00 0.00 61.98 62.07 1krx s VAL 9 Cb -0.09 -0.60 0.00 0.00 0.00 0.00 0.00 36.38 35.69 1krx s VAL 9 CO 0.03 0.27 0.00 -0.67 0.00 0.00 0.00 175.10 174.73 1krx n ASP 10 N 4.99 0.17 0.00 3.32 -0.08 -1.15 -0.24 116.55 123.56 1krx n ASP 10 Ca -0.10 0.00 0.05 0.00 -1.51 0.00 0.00 54.79 53.23 1krx n ASP 10 Cb 0.50 0.00 0.29 0.00 2.34 0.00 0.00 41.12 44.25 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 -4.55 116.55 122.33 1krx n ASP 11 Ca 0.00 -0.15 0.00 0.00 -0.53 0.00 0.00 54.79 54.11 1krx n ASP 11 Cb 0.00 -0.11 0.00 0.00 -0.64 0.00 0.00 41.12 40.37 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 -1.11 0.00 0.00 -2.24 -0.08 -1.26 -4.60 116.55 107.26 1krx n ASP 12 Ca 0.07 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.35 1krx n ASP 12 Cb 0.05 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.51 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 -0.75 0.00 0.12 1.67 2.88 -1.26 0.31 113.62 116.59 1krx n SER 13 Ca 0.00 0.00 -0.13 0.00 -1.33 0.00 0.00 58.87 57.41 1krx n SER 13 Cb 0.00 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.40 1krx n SER 13 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1krx h SER 14 N 0.00 -0.43 -0.48 -3.46 0.02 -2.00 0.14 113.55 107.33 1krx h SER 14 Ca 0.00 0.04 -0.03 0.00 -0.84 0.00 0.00 61.79 60.96 1krx h SER 14 Cb 0.00 0.15 -0.03 0.00 0.14 0.00 0.00 62.40 62.67 1krx h SER 14 CO 0.00 -0.24 0.19 0.40 -1.14 0.00 0.00 176.83 176.04 1krx h ILE 15 N -0.35 1.20 -0.36 3.27 1.08 -0.46 -2.04 117.51 119.86 1krx h ILE 15 Ca 0.01 -0.65 -0.12 0.00 -0.39 0.00 0.00 64.86 63.71 1krx h ILE 15 Cb 0.34 0.59 -0.01 0.00 -3.07 0.00 0.00 36.82 34.67 1krx h ILE 15 CO -0.05 0.25 -0.23 -0.09 -0.69 0.00 0.00 178.15 177.34 1krx h ARG 16 N 0.76 0.80 0.66 2.37 2.43 -1.38 -2.49 114.38 117.53 1krx h ARG 16 Ca 0.18 -0.37 -0.03 0.00 -0.81 0.00 0.00 59.98 58.95 1krx h ARG 16 Cb 0.18 -0.01 0.01 0.00 -0.42 0.00 0.00 29.97 29.72 1krx h ARG 16 CO -0.01 1.00 -0.32 2.35 -1.51 0.00 0.00 179.97 181.48 1krx h TRP 17 N 0.59 -0.82 -0.69 2.20 7.01 -0.45 0.19 115.95 123.97 1krx h TRP 17 Ca 0.07 -0.02 0.05 0.00 2.11 0.00 0.00 58.89 61.11 1krx h TRP 17 Cb 0.79 0.27 -0.05 0.00 -2.10 0.00 0.00 29.16 28.07 1krx h TRP 17 CO 0.06 -0.48 0.41 0.28 -2.79 0.00 0.00 178.44 175.92 1krx h VAL 18 N -1.14 1.01 0.01 2.65 2.07 -1.48 -2.92 116.25 116.44 1krx h VAL 18 Ca -0.09 -0.26 -0.20 0.00 0.82 0.00 0.00 66.70 66.97 1krx h VAL 18 Cb 0.71 0.19 -0.02 0.00 -1.52 0.00 0.00 31.29 30.65 1krx h VAL 18 CO 0.15 0.14 -0.90 -0.07 0.02 0.00 0.00 177.57 176.91 1krx h LEU 19 N 0.76 0.16 0.63 2.57 -0.00 -1.50 -3.20 115.31 114.73 1krx h LEU 19 Ca 0.30 -0.13 -0.03 0.00 -0.00 0.00 0.00 57.88 58.01 1krx h LEU 19 Cb 0.14 -0.05 0.01 0.00 -0.00 0.00 0.00 40.66 40.75 1krx h LEU 19 CO -0.16 0.97 -0.30 1.05 -0.00 0.00 0.00 178.44 180.00 1krx h GLU 20 N 0.06 -0.81 0.17 1.13 4.11 -0.76 -1.23 114.58 117.25 1krx h GLU 20 Ca -0.03 0.06 0.00 0.00 0.07 0.00 0.00 59.36 59.45 1krx h GLU 20 Cb 1.55 0.19 -0.02 0.00 0.50 0.00 0.00 28.75 30.96 1krx h GLU 20 CO 0.13 -0.54 -0.32 0.00 0.07 0.00 0.00 179.01 178.34 1krx h ARG 21 N -1.04 -0.51 -1.00 1.06 -0.00 -1.70 0.55 114.38 111.74 1krx h ARG 21 Ca -0.09 0.04 0.24 0.00 -0.50 0.00 0.00 59.98 59.67 1krx h ARG 21 Cb 0.65 0.12 -0.08 0.00 0.00 0.00 0.00 29.97 30.65 1krx h ARG 21 CO 0.14 -0.34 0.65 0.00 0.00 0.00 0.00 179.97 180.42 1krx h ALA 22 N -1.05 2.21 -0.00 0.04 0.00 -1.67 0.44 119.26 119.21 1krx h ALA 22 Ca -0.02 0.04 -0.15 0.00 0.00 0.00 0.00 54.91 54.79 1krx h ALA 22 Cb 0.50 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1krx h ALA 22 CO -0.12 -0.57 -0.70 1.25 0.00 0.00 0.00 179.25 179.12 1krx h LEU 23 N 0.42 0.02 -1.01 0.00 7.12 -0.72 -2.92 115.31 118.23 1krx h LEU 23 Ca 0.55 -0.02 -0.08 0.00 0.13 0.00 0.00 57.88 58.46 1krx h LEU 23 Cb 1.37 -0.01 -0.02 0.00 -0.53 0.00 0.00 40.66 41.47 1krx h LEU 23 CO -0.25 0.71 -0.14 0.00 -0.13 0.00 0.00 178.44 178.63 1krx h ALA 24 N 1.29 1.17 0.00 1.25 0.00 0.22 -1.48 119.26 121.69 1krx h ALA 24 Ca -0.01 -0.29 -0.02 0.00 0.00 0.00 0.00 54.91 54.59 1krx h ALA 24 Cb 1.23 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.88 1krx h ALA 24 CO 0.09 0.53 -0.11 0.78 0.00 0.00 0.00 179.25 180.54 1krx h GLY 25 N 0.96 0.00 2.00 0.00 0.00 -1.15 -0.32 103.07 104.56 1krx h GLY 25 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.42 1krx h GLY 25 CO 0.03 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.57 1krx h ALA 26 N 1.89 1.00 0.00 3.60 0.00 -1.25 -3.47 119.26 121.03 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 0.27 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.06 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 1.08 1.46 3.31 0.00 0.00 -0.13 -5.10 105.19 105.81 1krx n GLY 27 Ca 0.05 -0.12 -0.19 0.00 0.00 0.00 0.00 46.02 45.77 1krx n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1krx s LEU 28 N 0.00 1.66 -0.16 0.99 1.02 -1.15 -4.77 118.68 116.26 1krx s LEU 28 Ca 0.00 -1.62 -0.05 0.00 0.02 0.00 0.00 54.13 52.47 1krx s LEU 28 Cb 0.00 0.33 -0.04 0.00 0.02 0.00 0.00 46.19 46.51 1krx s LEU 28 CO 0.00 -0.95 0.02 -0.89 0.02 0.00 0.00 176.35 174.55 1krx s THR 29 N -3.59 4.44 -0.23 5.49 2.01 0.34 -3.78 115.64 120.32 1krx s THR 29 Ca 0.37 -0.17 0.02 0.00 0.31 0.00 0.00 61.69 62.22 1krx s THR 29 Cb 0.04 -2.96 0.04 0.00 0.01 0.00 0.00 72.50 69.63 1krx s THR 29 CO 0.20 0.50 -0.14 0.00 -0.69 0.00 0.00 174.62 174.49 1krx s THR 31 N 1.19 2.04 0.15 0.00 -1.32 -0.86 -4.59 115.64 112.24 1krx s THR 31 Ca -0.03 -1.99 0.06 0.00 -1.21 0.00 0.00 61.69 58.52 1krx s THR 31 Cb -0.17 -1.97 -0.04 0.00 -1.51 0.00 0.00 72.50 68.81 1krx s THR 31 CO -0.08 -0.26 -0.12 0.42 -2.21 0.00 0.00 174.62 172.36 1krx s THR 32 N -1.97 1.32 0.31 5.08 -4.23 -1.25 0.39 115.64 115.30 1krx s THR 32 Ca 0.18 -1.94 0.03 0.00 -1.18 0.00 0.00 61.69 58.78 1krx s THR 32 Cb -0.06 -1.74 -0.04 0.00 1.34 0.00 0.00 72.50 72.00 1krx s THR 32 CO 0.08 -0.59 0.12 -0.36 -0.54 0.00 0.00 174.62 173.34 1krx s PHE 33 N -2.77 1.68 0.10 3.99 0.40 -0.04 -4.94 117.98 116.39 1krx s PHE 33 Ca 0.14 -1.24 -0.19 0.00 -0.60 0.00 0.00 56.93 55.04 1krx s PHE 33 Cb -0.01 -0.99 -0.08 0.00 0.51 0.00 0.00 43.02 42.45 1krx s PHE 33 CO 0.03 -0.35 1.64 1.05 0.70 0.00 0.00 175.22 178.28 1krx h GLU 34 N 2.16 0.34 -2.84 0.44 -0.00 -1.90 -3.05 114.58 109.73 1krx h GLU 34 Ca -0.36 -0.06 0.08 0.00 -0.00 0.00 0.00 59.36 59.02 1krx h GLU 34 Cb 1.25 -0.05 -0.07 0.00 -0.00 0.00 0.00 28.75 29.88 1krx h GLU 34 CO 0.58 0.39 0.29 1.21 -0.00 0.00 0.00 179.01 181.48 1krx s ASN 35 N -5.64 -0.28 0.10 3.06 2.47 -1.26 -4.17 114.94 109.21 1krx s ASN 35 Ca -0.14 -0.47 0.03 0.00 0.42 0.00 0.00 52.86 52.70 1krx s ASN 35 Cb 0.08 0.65 0.17 0.00 -1.45 0.00 0.00 41.25 40.70 1krx s ASN 35 CO 0.71 -1.19 0.88 0.61 -3.72 0.00 0.00 177.10 174.40 1krx n GLY 36 N -0.45 -0.33 0.11 1.21 0.00 -1.26 -0.33 105.19 104.14 1krx n GLY 36 Ca -0.06 0.03 -0.20 0.00 0.00 0.00 0.00 46.02 45.79 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 0.36 -0.10 1.61 -0.26 -1.94 -3.30 115.58 111.95 1krx h ASN 37 Ca 0.00 -0.92 0.04 0.00 -0.56 0.00 0.00 56.30 54.86 1krx h ASN 37 Cb 0.59 -0.12 -0.04 0.00 -1.06 0.00 0.00 38.32 37.69 1krx h ASN 37 CO 0.00 1.40 -0.14 -0.08 -1.06 0.00 0.00 177.43 177.55 1krx h GLU 38 N -0.47 -0.17 -0.90 0.81 4.81 -1.07 -1.09 114.58 116.50 1krx h GLU 38 Ca -0.17 0.01 0.23 0.00 -0.13 0.00 0.00 59.36 59.30 1krx h GLU 38 Cb 1.57 0.04 -0.06 0.00 0.63 0.00 0.00 28.75 30.93 1krx h GLU 38 CO 0.09 -0.11 0.61 0.28 -0.73 0.00 0.00 179.01 179.15 1krx h VAL 39 N -0.18 0.62 0.03 0.32 2.07 -1.69 -0.21 116.25 117.22 1krx h VAL 39 Ca 0.08 -0.09 0.01 0.00 0.82 0.00 0.00 66.70 67.53 1krx h VAL 39 Cb 0.30 0.36 -0.02 0.00 -1.52 0.00 0.00 31.29 30.40 1krx h VAL 39 CO -0.21 0.05 -0.11 -0.07 0.02 0.00 0.00 177.57 177.25 1krx h LEU 40 N 0.25 -0.30 -0.24 2.57 3.38 -1.27 1.07 115.31 120.77 1krx h LEU 40 Ca 0.45 0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.46 1krx h LEU 40 Cb 1.38 0.12 -0.01 0.00 0.09 0.00 0.00 40.66 42.24 1krx h LEU 40 CO -0.12 -0.16 0.14 0.00 0.09 0.00 0.00 178.44 178.39 1krx h ALA 41 N 0.74 0.30 -0.35 1.53 0.00 -0.98 -2.36 119.26 118.13 1krx h ALA 41 Ca 0.03 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.84 1krx h ALA 41 Cb 0.23 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1krx h ALA 41 CO -0.08 -0.18 0.02 0.00 0.00 0.00 0.00 179.25 179.01 1krx h ALA 42 N 1.03 1.38 0.00 0.00 0.00 -0.99 -2.28 119.26 118.40 1krx h ALA 42 Ca 0.08 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 1krx h ALA 42 Cb 0.05 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.68 1krx h ALA 42 CO -0.01 0.43 -0.16 -0.07 0.00 0.00 0.00 179.25 179.44 1krx h LEU 43 N 0.52 0.00 -1.53 0.00 3.38 0.16 -2.61 115.31 115.23 1krx h LEU 43 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1krx h LEU 43 Cb 0.31 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.06 1krx h LEU 43 CO 0.01 0.16 0.00 0.00 0.09 0.00 0.00 178.44 178.70 1krx h ALA 44 N 1.84 1.00 -0.00 1.53 0.00 -0.91 -1.51 119.26 121.21 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 0.54 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1krx h ALA 44 CO 0.02 0.00 -0.15 0.43 0.00 0.00 0.00 179.25 179.55 1krx n SER 45 N -2.34 0.45 -3.50 0.00 7.64 -0.99 -5.07 113.62 109.81 1krx n SER 45 Ca -0.01 -0.72 -0.09 0.00 1.01 0.00 0.00 58.87 59.05 1krx n SER 45 Cb 0.06 0.78 -0.02 0.00 -1.01 0.00 0.00 64.21 64.02 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 -1.16 1.02 -0.14 1.43 2.20 -0.57 -5.16 119.74 117.37 1krx s LYS 46 Ca 0.02 -0.39 -0.04 0.00 -0.36 0.00 0.00 55.97 55.20 1krx s LYS 46 Cb 0.03 0.46 0.05 0.00 -1.51 0.00 0.00 37.83 36.86 1krx s LYS 46 CO 0.14 -0.45 0.07 0.99 -0.36 0.00 0.00 175.35 175.74 1krx s THR 47 N -3.36 0.04 0.82 3.43 2.01 -1.26 -4.10 115.64 113.21 1krx s THR 47 Ca 0.04 -0.08 -0.12 0.00 0.31 0.00 0.00 61.69 61.84 1krx s THR 47 Cb -0.01 -0.56 0.09 0.00 0.01 0.00 0.00 72.50 72.03 1krx s THR 47 CO -0.09 -0.14 1.10 -2.84 -0.69 0.00 0.00 174.62 171.96 1krx s PRO 48 N 2.09 1.87 0.35 4.92 0.02 -1.26 -4.96 135.00 138.02 1krx s PRO 48 Ca 0.02 0.57 0.18 0.00 0.02 0.00 0.00 61.00 61.80 1krx s PRO 48 Cb -0.15 -1.90 0.54 0.00 0.02 0.00 0.00 34.50 33.01 1krx s PRO 48 CO -0.07 -1.76 1.66 -0.44 -0.33 0.00 0.00 177.00 176.06 1krx h ASP 49 N -1.19 0.00 -5.22 2.53 5.19 -1.66 -3.46 116.42 112.61 1krx h ASP 49 Ca -0.48 0.00 -0.11 0.00 -0.62 0.00 0.00 57.03 55.83 1krx h ASP 49 Cb 1.28 0.00 -0.14 0.00 0.18 0.00 0.00 39.33 40.65 1krx h ASP 49 CO 0.60 0.40 -0.45 0.54 -3.12 0.00 0.00 179.24 177.21 1krx s VAL 50 N -3.44 0.14 -0.02 -1.35 0.11 -1.17 -4.49 120.40 110.17 1krx s VAL 50 Ca 0.01 -1.42 -0.20 0.00 -2.93 0.00 0.00 61.98 57.44 1krx s VAL 50 Cb 0.10 -1.56 0.04 0.00 -1.53 0.00 0.00 36.38 33.43 1krx s VAL 50 CO 0.70 -0.62 0.43 -0.22 -3.33 0.00 0.00 175.10 172.06 1krx s LEU 51 N -2.92 0.36 -0.16 2.54 2.96 -0.30 -2.64 118.68 118.52 1krx s LEU 51 Ca 0.10 0.28 -0.00 0.00 -0.22 0.00 0.00 54.13 54.28 1krx s LEU 51 Cb 0.05 1.69 0.04 0.00 0.50 0.00 0.00 46.19 48.47 1krx s LEU 51 CO -0.07 -0.51 -0.07 -0.76 -1.32 0.00 0.00 176.35 173.62 1krx s LEU 52 N -1.33 1.66 -0.12 -0.68 1.43 0.15 0.50 118.68 120.29 1krx s LEU 52 Ca -0.12 -0.64 -0.03 0.00 -1.03 0.00 0.00 54.13 52.31 1krx s LEU 52 Cb -0.03 -0.96 -0.03 0.00 0.03 0.00 0.00 46.19 45.20 1krx s LEU 52 CO 0.06 -0.17 -0.02 -0.44 0.23 0.00 0.00 176.35 176.01 1krx s SER 53 N 1.60 5.02 0.91 2.29 0.01 0.23 0.13 113.70 123.90 1krx s SER 53 Ca 0.01 0.01 -0.13 0.00 1.31 0.00 0.00 55.95 57.16 1krx s SER 53 Cb -0.15 -1.58 0.14 0.00 0.21 0.00 0.00 66.02 64.64 1krx s SER 53 CO -0.08 0.28 1.16 -0.62 0.41 0.00 0.00 173.24 174.39 1krx s ASP 54 N -0.31 3.51 -0.38 2.44 2.15 0.67 -2.74 116.67 122.01 1krx s ASP 54 Ca 0.06 0.87 0.07 0.00 0.43 0.00 0.00 52.55 53.98 1krx s ASP 54 Cb -0.12 -1.37 0.18 0.00 -0.30 0.00 0.00 42.92 41.30 1krx s ASP 54 CO 0.02 -2.54 0.59 -0.51 -0.17 0.00 0.00 175.17 172.56 1krx s ILE 55 N -3.36 -0.92 -0.49 4.11 2.07 -1.26 -4.56 121.20 116.78 1krx s ILE 55 Ca 0.65 -0.11 0.07 0.00 -1.41 0.00 0.00 60.65 59.85 1krx s ILE 55 Cb -0.13 -0.27 0.37 0.00 0.13 0.00 0.00 42.46 42.56 1krx s ILE 55 CO 0.53 -0.07 0.95 -1.14 -1.91 0.00 0.00 174.94 173.30 1krx n ARG 56 N 4.60 2.78 -4.14 3.50 3.00 -1.26 -4.74 116.66 120.40 1krx n ARG 56 Ca 0.10 -4.43 -0.34 0.00 -0.00 0.00 0.00 57.85 53.18 1krx n ARG 56 Cb 0.55 -2.09 -0.02 0.00 0.00 0.00 0.00 32.46 30.91 1krx n ARG 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1krx n MET 57 N -0.21 -3.55 0.00 -0.14 0.00 0.88 -4.94 117.12 109.17 1krx n MET 57 Ca 0.30 0.41 0.00 0.00 0.00 0.00 0.00 57.70 58.41 1krx n MET 57 Cb 0.53 -5.06 0.00 0.00 0.00 0.00 0.00 33.22 28.68 1krx n MET 57 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 175.97 175.62 1krx n PRO 58 N -4.44 0.00 0.00 3.17 -0.04 -1.25 -4.67 135.00 127.77 1krx n PRO 58 Ca 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.47 1krx n PRO 58 Cb 0.53 -0.77 0.00 0.00 -0.04 0.00 0.00 33.50 33.22 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 0.41 -0.21 2.48 0.55 0.00 -1.26 -4.74 105.19 102.42 1krx n GLY 59 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 1krx n GLY 59 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1krx n MET 60 N -0.76 4.28 0.00 1.61 0.00 -1.26 -4.65 117.12 116.34 1krx n MET 60 Ca 0.00 -3.18 0.00 0.00 -0.00 0.00 0.00 57.70 54.52 1krx n MET 60 Cb 0.00 -2.71 0.00 0.00 0.00 0.00 0.00 33.22 30.51 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 2.41 0.00 0.00 6.12 8.00 -1.26 -2.26 116.55 129.56 1krx n ASP 61 Ca 0.64 0.00 0.00 0.00 0.71 0.00 0.00 54.79 56.14 1krx n ASP 61 Cb 0.26 -0.26 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 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 -1.10 2.23 0.29 0.44 0.00 -1.26 -0.08 105.19 105.71 1krx n GLY 62 Ca 0.00 -0.26 0.17 0.00 0.00 0.00 0.00 46.02 45.93 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 -1.36 0.99 4.07 -1.76 -1.96 115.31 115.28 1krx h LEU 63 Ca 0.00 0.00 0.16 0.00 0.08 0.00 0.00 57.88 58.12 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 0.04 0.57 0.00 -1.08 0.00 0.00 178.44 177.98 1krx h ALA 64 N 1.96 1.95 -0.51 1.53 0.00 -1.89 0.31 119.26 122.60 1krx h ALA 64 Ca -0.00 0.02 0.05 0.00 0.00 0.00 0.00 54.91 54.98 1krx h ALA 64 Cb 0.29 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 17.95 1krx h ALA 64 CO 0.01 -0.21 0.24 -0.07 0.00 0.00 0.00 179.25 179.22 1krx h LEU 65 N 0.59 0.32 -0.17 0.00 3.38 -1.68 -1.52 115.31 116.22 1krx h LEU 65 Ca 0.45 0.04 0.02 0.00 0.09 0.00 0.00 57.88 58.48 1krx h LEU 65 Cb 0.86 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.57 1krx h LEU 65 CO -0.20 0.22 0.05 0.25 0.09 0.00 0.00 178.44 178.85 1krx h LEU 66 N 0.47 0.04 -0.85 1.67 6.46 -1.10 -2.24 115.31 119.75 1krx h LEU 66 Ca 0.23 0.02 0.12 0.00 -0.12 0.00 0.00 57.88 58.14 1krx h LEU 66 Cb 0.18 0.02 -0.08 0.00 -0.73 0.00 0.00 40.66 40.04 1krx h LEU 66 CO -0.18 0.05 0.47 0.50 -0.62 0.00 0.00 178.44 178.65 1krx h LYS 67 N 0.12 0.70 -0.86 1.25 3.64 -1.04 -1.10 116.57 119.27 1krx h LYS 67 Ca 0.07 -0.04 -0.03 0.00 -1.27 0.00 0.00 60.65 59.38 1krx h LYS 67 Cb 0.05 -0.16 -0.04 0.00 -0.41 0.00 0.00 32.23 31.68 1krx h LYS 67 CO -0.09 0.46 0.42 1.96 -2.27 0.00 0.00 179.45 179.93 1krx h GLN 68 N 0.72 1.23 -0.09 1.90 1.08 -0.74 -2.83 115.11 116.38 1krx h GLN 68 Ca 0.44 -0.18 0.03 0.00 -1.45 0.00 0.00 58.65 57.49 1krx h GLN 68 Cb 0.52 -0.22 -0.03 0.00 -0.05 0.00 0.00 27.48 27.70 1krx h GLN 68 CO -0.31 0.94 -0.10 0.82 -0.95 0.00 0.00 178.83 179.24 1krx h ILE 69 N 1.22 0.73 -0.09 2.54 2.04 -0.66 -1.96 117.51 121.33 1krx h ILE 69 Ca 0.30 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.18 1krx h ILE 69 Cb 0.11 0.73 -0.00 0.00 -0.74 0.00 0.00 36.82 36.92 1krx h ILE 69 CO -0.04 0.00 0.07 0.07 0.00 0.00 0.00 178.15 178.25 1krx h LYS 70 N -0.12 0.00 0.00 2.37 2.10 -1.34 0.27 116.57 119.85 1krx h LYS 70 Ca 0.07 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.68 1krx h LYS 70 Cb 0.22 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.54 1krx h LYS 70 CO -0.16 0.00 -0.18 1.96 -2.00 0.00 0.00 179.45 179.06 1krx h GLN 71 N 0.00 0.00 0.00 0.07 4.20 -1.12 -3.24 115.11 115.03 1krx h GLN 71 Ca 0.04 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.75 1krx h GLN 71 Cb 0.17 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.95 1krx h GLN 71 CO -0.00 0.18 -0.80 0.54 -0.67 0.00 0.00 178.83 178.09 1krx n ARG 72 N -3.41 2.55 -3.77 1.46 1.74 -0.54 -5.05 116.66 109.64 1krx n ARG 72 Ca -0.00 -0.03 -0.21 0.00 -0.77 0.00 0.00 57.85 56.84 1krx n ARG 72 Cb 0.38 -0.97 -0.04 0.00 -1.02 0.00 0.00 32.46 30.81 1krx n ARG 72 CO 0.00 0.00 0.00 -3.38 -1.52 0.00 0.00 177.63 172.73 1krx s HIS 73 N -2.02 2.84 -0.16 -1.55 -3.43 0.83 -4.98 115.29 106.83 1krx s HIS 73 Ca -0.00 -0.36 -0.15 0.00 -0.80 0.00 0.00 55.06 53.75 1krx s HIS 73 Cb 0.04 -1.88 -0.11 0.00 -1.43 0.00 0.00 32.58 29.20 1krx s HIS 73 CO 0.26 0.11 0.12 -1.00 -2.00 0.00 0.00 174.74 172.23 1krx h PRO 74 N 1.21 0.00 -0.08 -0.38 0.13 -1.88 -3.44 132.00 127.56 1krx h PRO 74 Ca -0.44 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.49 1krx h PRO 74 Cb 1.26 0.00 -0.18 0.00 0.13 0.00 0.00 31.00 32.20 1krx h PRO 74 CO 0.58 0.49 -0.41 -1.33 -0.23 0.00 0.00 178.00 177.11 1krx n MET 75 N -4.58 1.34 -2.22 0.86 2.81 -1.26 -4.88 117.12 109.20 1krx n MET 75 Ca -0.15 -1.67 -0.43 0.00 -1.81 0.00 0.00 57.70 53.63 1krx n MET 75 Cb 0.40 0.04 -0.02 0.00 -0.71 0.00 0.00 33.22 32.93 1krx n MET 75 CO 0.00 0.00 0.00 -1.17 1.51 0.00 0.00 175.97 176.31 1krx s LEU 76 N -3.79 3.78 -0.19 4.03 0.20 -1.26 -4.73 118.68 116.71 1krx s LEU 76 Ca 0.15 1.32 -0.29 0.00 0.69 0.00 0.00 54.13 56.00 1krx s LEU 76 Cb 0.42 -3.53 -0.03 0.00 -0.43 0.00 0.00 46.19 42.62 1krx s LEU 76 CO -0.10 -1.31 1.66 -2.16 -0.29 0.00 0.00 176.35 174.15 1krx s PRO 77 N 4.73 3.83 0.09 0.98 0.04 -1.22 -4.33 135.00 139.11 1krx s PRO 77 Ca 0.67 1.78 -0.01 0.00 0.04 0.00 0.00 61.00 63.48 1krx s PRO 77 Cb -0.20 -4.05 -0.04 0.00 0.04 0.00 0.00 34.50 30.24 1krx s PRO 77 CO 0.29 -1.26 0.26 0.08 0.04 0.00 0.00 177.00 176.41 1krx s VAL 78 N 5.17 5.33 -0.14 -0.36 1.01 -1.26 -1.14 120.40 129.01 1krx s VAL 78 Ca 0.74 -0.30 -0.02 0.00 0.00 0.00 0.00 61.98 62.40 1krx s VAL 78 Cb -0.27 -3.64 0.04 0.00 0.00 0.00 0.00 36.38 32.52 1krx s VAL 78 CO 0.30 0.10 0.01 -0.63 0.00 0.00 0.00 175.10 174.87 1krx s ILE 79 N -1.57 0.55 0.18 2.22 1.01 0.18 -1.41 121.20 122.36 1krx s ILE 79 Ca 0.37 -0.28 -0.07 0.00 0.00 0.00 0.00 60.65 60.66 1krx s ILE 79 Cb -0.13 -0.86 -0.06 0.00 0.01 0.00 0.00 42.46 41.42 1krx s ILE 79 CO 0.27 0.04 0.45 -0.63 0.00 0.00 0.00 174.94 175.07 1krx s ILE 80 N 1.87 5.07 -0.31 2.92 -1.09 -1.14 0.78 121.20 129.30 1krx s ILE 80 Ca 0.02 0.21 0.23 0.00 -2.23 0.00 0.00 60.65 58.88 1krx s ILE 80 Cb -0.15 -3.62 0.13 0.00 -1.58 0.00 0.00 42.46 37.24 1krx s ILE 80 CO -0.07 -0.01 1.26 0.00 -1.23 0.00 0.00 174.94 174.89 1krx h MET 81 N 2.70 0.00 -3.68 2.79 -0.00 -1.56 0.69 114.93 115.87 1krx h MET 81 Ca -0.46 0.00 -0.21 0.00 -0.00 0.00 0.00 59.70 59.03 1krx h MET 81 Cb 1.17 0.00 -0.26 0.00 -0.00 0.00 0.00 31.60 32.51 1krx h MET 81 CO 0.71 0.00 -0.67 0.99 -0.00 0.00 0.00 176.91 177.95 1krx s THR 82 N -3.30 0.02 -0.09 -0.10 2.01 -1.15 0.13 115.64 113.16 1krx s THR 82 Ca 0.02 -0.19 0.22 0.00 0.31 0.00 0.00 61.69 62.05 1krx s THR 82 Cb 0.08 -0.12 0.44 0.00 0.01 0.00 0.00 72.50 72.91 1krx s THR 82 CO 0.75 -0.11 1.17 0.00 -0.69 0.00 0.00 174.62 175.74 1krx n ALA 83 N 2.72 2.75 -0.12 7.40 0.00 -1.26 -4.84 120.51 127.15 1krx n ALA 83 Ca -0.15 -2.64 -0.11 0.00 0.00 0.00 0.00 53.44 50.54 1krx n ALA 83 Cb 0.59 -0.67 0.07 0.00 0.00 0.00 0.00 19.45 19.44 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 -0.00 1.37 -3.19 0.00 1.44 -1.26 -4.75 115.22 108.81 1krx n HIS 84 Ca 0.10 -1.22 0.00 0.00 -2.01 0.00 0.00 57.72 54.59 1krx n HIS 84 Cb 1.01 -0.61 0.00 0.00 0.12 0.00 0.00 29.99 30.50 1krx n HIS 84 CO 0.00 0.00 0.00 0.43 -2.81 0.00 0.00 176.34 173.96 1krx n SER 85 N -0.12 0.60 -4.52 4.39 7.64 -1.26 -5.03 113.62 115.31 1krx n SER 85 Ca 0.27 -0.19 -0.14 0.00 1.01 0.00 0.00 58.87 59.82 1krx n SER 85 Cb 0.95 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 64.05 1krx n SER 85 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1krx n ASP 86 N -0.46 1.05 0.17 6.43 -0.08 -1.26 -4.72 116.55 117.68 1krx n ASP 86 Ca 0.00 -1.64 0.18 0.00 -1.51 0.00 0.00 54.79 51.82 1krx n ASP 86 Cb 0.00 -1.48 0.70 0.00 2.34 0.00 0.00 41.12 42.68 1krx n ASP 86 CO 0.00 0.00 0.00 0.25 0.12 0.00 0.00 177.20 177.57 1krx h LEU 87 N 20.44 0.00 -0.79 -2.67 7.12 -1.96 -2.07 115.31 135.38 1krx h LEU 87 Ca 0.00 0.00 0.18 0.00 0.13 0.00 0.00 57.88 58.19 1krx h LEU 87 Cb 1.02 0.00 -0.12 0.00 -0.53 0.00 0.00 40.66 41.03 1krx h LEU 87 CO 1.08 0.00 0.24 0.44 -0.13 0.00 0.00 178.44 180.06 1krx h ASP 88 N 0.00 0.09 0.51 1.25 5.19 -2.00 0.38 116.42 121.85 1krx h ASP 88 Ca 0.14 0.15 -0.04 0.00 -0.62 0.00 0.00 57.03 56.66 1krx h ASP 88 Cb 1.14 0.18 -0.01 0.00 0.18 0.00 0.00 39.33 40.83 1krx h ASP 88 CO -0.00 -0.03 -0.18 0.00 -3.12 0.00 0.00 179.24 175.91 1krx h ALA 89 N 1.64 1.23 0.00 3.45 0.00 -1.74 -2.00 119.26 121.83 1krx h ALA 89 Ca 0.46 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 55.17 1krx h ALA 89 Cb 0.81 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.57 1krx h ALA 89 CO -0.52 0.23 -0.15 0.00 0.00 0.00 0.00 179.25 178.80 1krx h ALA 90 N 1.82 0.99 -0.27 0.00 0.00 -0.39 -3.12 119.26 118.28 1krx h ALA 90 Ca -0.00 -0.14 -0.16 0.00 0.00 0.00 0.00 54.91 54.61 1krx h ALA 90 Cb 0.49 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 1krx h ALA 90 CO 0.02 0.19 -0.44 0.28 0.00 0.00 0.00 179.25 179.31 1krx h VAL 91 N 0.00 1.29 0.00 0.00 2.07 -0.97 -2.71 116.25 115.94 1krx h VAL 91 Ca -0.00 -1.63 0.00 0.00 0.82 0.00 0.00 66.70 65.89 1krx h VAL 91 Cb 0.75 1.66 0.00 0.00 -1.52 0.00 0.00 31.29 32.18 1krx h VAL 91 CO 0.02 0.52 0.00 0.28 0.02 0.00 0.00 177.57 178.41 1krx h SER 92 N 0.53 0.00 -0.23 0.57 0.02 -1.60 -2.40 113.55 110.44 1krx h SER 92 Ca 0.02 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.95 1krx h SER 92 Cb 1.04 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.57 1krx h SER 92 CO 0.10 0.00 0.06 0.00 -1.14 0.00 0.00 176.83 175.85 1krx h ALA 93 N 2.01 0.30 0.00 3.77 0.00 -1.48 -2.06 119.26 121.80 1krx h ALA 93 Ca 0.00 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 1krx h ALA 93 Cb 0.28 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1krx h ALA 93 CO 0.00 -0.05 -0.19 1.88 0.00 0.00 0.00 179.25 180.89 1krx h TYR 94 N 0.19 0.00 -0.35 0.00 0.05 -1.44 0.75 116.97 116.17 1krx h TYR 94 Ca 0.07 0.00 -0.02 0.00 0.05 0.00 0.00 58.73 58.83 1krx h TYR 94 Cb 0.27 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.00 1krx h TYR 94 CO 0.01 0.19 0.12 0.37 -1.05 0.00 0.00 178.16 177.80 1krx h GLN 95 N 0.00 0.53 0.00 4.88 -0.00 -1.26 -2.22 115.11 117.04 1krx h GLN 95 Ca -0.00 -0.11 0.00 0.00 -0.00 0.00 0.00 58.65 58.54 1krx h GLN 95 Cb 0.34 -0.08 0.00 0.00 0.00 0.00 0.00 27.48 27.74 1krx h GLN 95 CO 0.02 0.54 0.00 -0.56 0.00 0.00 0.00 178.83 178.84 1krx h GLN 96 N 0.41 0.00 0.00 1.69 -0.00 -0.85 -3.46 115.11 112.90 1krx h GLN 96 Ca 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.76 1krx h GLN 96 Cb 0.22 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.70 1krx h GLN 96 CO -0.01 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.23 1krx n GLY 97 N 0.59 1.90 3.66 0.06 0.00 -0.52 -4.03 105.19 106.84 1krx n GLY 97 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.22 -0.42 -0.07 4.61 0.00 0.25 -3.38 120.51 121.27 1krx n ALA 98 Ca 0.00 -0.40 -0.11 0.00 0.00 0.00 0.00 53.44 52.93 1krx n ALA 98 Cb 0.00 -2.20 -0.09 0.00 0.00 0.00 0.00 19.45 17.17 1krx n ALA 98 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 1krx h PHE 99 N -1.17 0.00 0.00 0.00 3.57 -1.47 -3.42 116.94 114.45 1krx h PHE 99 Ca -0.45 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.05 1krx h PHE 99 Cb 1.29 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.03 1krx h PHE 99 CO 0.46 0.73 0.00 -0.25 -2.23 0.00 0.00 178.31 177.03 1krx n ASP 100 N -4.63 0.00 -4.02 0.41 8.00 -1.14 -5.03 116.55 110.14 1krx n ASP 100 Ca -0.10 0.00 -0.30 0.00 0.71 0.00 0.00 54.79 55.09 1krx n ASP 100 Cb 0.37 0.00 -0.16 0.00 -0.02 0.00 0.00 41.12 41.30 1krx n ASP 100 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 1krx s TYR 101 N -3.00 2.24 -0.15 1.24 1.51 -1.26 -2.90 117.35 115.03 1krx s TYR 101 Ca 0.00 -1.30 -0.07 0.00 -1.01 0.00 0.00 57.07 54.70 1krx s TYR 101 Cb 0.00 -1.62 -0.04 0.00 -0.11 0.00 0.00 41.96 40.19 1krx s TYR 101 CO 0.00 -0.69 0.09 -1.17 -1.11 0.00 0.00 175.55 172.67 1krx s LEU 102 N 1.46 4.02 1.13 -1.29 2.96 0.24 -4.93 118.68 122.28 1krx s LEU 102 Ca 0.04 0.24 -0.18 0.00 -0.22 0.00 0.00 54.13 54.01 1krx s LEU 102 Cb -0.13 -1.99 0.13 0.00 0.50 0.00 0.00 46.19 44.70 1krx s LEU 102 CO -0.11 0.29 0.10 -0.81 -1.32 0.00 0.00 176.35 174.50 1krx n PRO 103 N 2.79 -1.84 -0.30 0.98 -0.04 -1.25 -2.96 135.00 132.38 1krx n PRO 103 Ca -0.18 -0.52 0.10 0.00 -0.04 0.00 0.00 63.50 62.86 1krx n PRO 103 Cb 0.53 -1.72 0.23 0.00 -0.04 0.00 0.00 33.50 32.50 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 -2.21 0.08 -6.49 0.54 1.63 -0.68 -3.41 116.57 106.01 1krx h LYS 104 Ca -0.53 -0.00 -0.51 0.00 -0.85 0.00 0.00 60.65 58.76 1krx h LYS 104 Cb 1.32 -0.02 0.23 0.00 -0.60 0.00 0.00 32.23 33.17 1krx h LYS 104 CO 0.37 0.05 -1.23 -2.30 -3.45 0.00 0.00 179.45 172.89 1krx n PRO 105 N -5.39 -0.50 0.00 1.90 -0.02 -1.26 -4.90 135.00 124.82 1krx n PRO 105 Ca 0.19 -0.12 0.00 0.00 -2.02 0.00 0.00 63.50 61.54 1krx n PRO 105 Cb 0.62 -1.53 0.00 0.00 -0.02 0.00 0.00 33.50 32.57 1krx n PRO 105 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 1krx n PHE 106 N -3.53 0.00 -0.80 6.00 3.72 -1.26 -4.94 117.46 116.66 1krx n PHE 106 Ca 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.43 1krx n PHE 106 Cb 0.59 0.00 -0.00 0.00 -0.94 0.00 0.00 39.48 39.13 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 -0.21 -1.07 -0.08 4.37 5.68 -1.26 -0.17 116.55 123.80 1krx n ASP 107 Ca 0.00 0.03 -0.12 0.00 -0.50 0.00 0.00 54.79 54.20 1krx n ASP 107 Cb 0.00 -0.11 -0.05 0.00 -1.14 0.00 0.00 41.12 39.82 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 -0.02 1.29 0.02 2.12 5.03 -1.96 0.83 117.51 124.82 1krx h ILE 108 Ca 0.00 -1.12 0.03 0.00 -0.12 0.00 0.00 64.86 63.65 1krx h ILE 108 Cb 0.02 1.54 -0.05 0.00 -3.03 0.00 0.00 36.82 35.31 1krx h ILE 108 CO 0.00 0.35 -0.35 -0.78 -0.68 0.00 0.00 178.15 176.69 1krx h ASP 109 N 0.20 -1.03 1.19 1.72 3.58 -1.98 0.81 116.42 120.91 1krx h ASP 109 Ca 0.06 0.13 -0.17 0.00 0.42 0.00 0.00 57.03 57.47 1krx h ASP 109 Cb 0.57 0.41 -0.02 0.00 1.72 0.00 0.00 39.33 42.00 1krx h ASP 109 CO 0.03 -0.41 -0.79 -0.33 -2.88 0.00 0.00 179.24 174.86 1krx h GLU 110 N -0.51 0.00 0.00 0.28 4.39 -0.61 -2.77 114.58 115.35 1krx h GLU 110 Ca 0.05 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.70 1krx h GLU 110 Cb 0.59 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.23 1krx h GLU 110 CO -0.27 0.79 -0.41 0.00 -1.16 0.00 0.00 179.01 177.97 1krx h ALA 111 N 1.21 0.07 -0.48 3.43 0.00 0.43 -3.04 119.26 120.87 1krx h ALA 111 Ca -0.01 -0.56 0.05 0.00 0.00 0.00 0.00 54.91 54.40 1krx h ALA 111 Cb 1.60 0.28 -0.03 0.00 0.00 0.00 0.00 17.79 19.64 1krx h ALA 111 CO 0.10 0.27 0.32 0.28 0.00 0.00 0.00 179.25 180.22 1krx h VAL 112 N -1.00 0.99 0.16 0.00 2.07 0.52 0.86 116.25 119.85 1krx h VAL 112 Ca -0.09 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 1krx h VAL 112 Cb 0.74 0.51 0.00 0.00 -1.52 0.00 0.00 31.29 31.02 1krx h VAL 112 CO -0.05 0.08 -0.08 0.00 0.02 0.00 0.00 177.57 177.54 1krx h ALA 113 N 1.73 -0.22 0.00 1.67 0.00 -1.50 -1.25 119.26 119.69 1krx h ALA 113 Ca 0.21 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 1krx h ALA 113 Cb 0.26 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1krx h ALA 113 CO -0.05 -0.62 -0.08 1.25 0.00 0.00 0.00 179.25 179.75 1krx h LEU 114 N -0.23 0.00 0.00 0.00 5.85 -1.10 -2.95 115.31 116.88 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 0.18 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.21 1krx h LEU 114 CO 0.04 0.08 -0.00 1.62 -0.34 0.00 0.00 178.44 179.84 1krx h VAL 115 N 0.00 1.73 -0.34 1.05 3.04 0.10 -2.82 116.25 119.01 1krx h VAL 115 Ca -0.00 -2.25 -0.04 0.00 -1.01 0.00 0.00 66.70 63.40 1krx h VAL 115 Cb 0.88 3.24 -0.01 0.00 -2.01 0.00 0.00 31.29 33.38 1krx h VAL 115 CO 0.01 0.58 0.06 -0.33 -1.01 0.00 0.00 177.57 176.88 1krx h GLU 116 N -0.97 0.55 0.00 4.17 5.08 -1.35 -1.83 114.58 120.23 1krx h GLU 116 Ca -0.00 -0.15 -0.01 0.00 -1.00 0.00 0.00 59.36 58.20 1krx h GLU 116 Cb 0.95 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.13 1krx h GLU 116 CO 0.00 0.63 -0.06 0.00 -1.00 0.00 0.00 179.01 178.58 1krx h ARG 117 N 0.39 0.00 0.29 2.33 2.47 -1.67 0.32 114.38 118.50 1krx h ARG 117 Ca 0.10 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 58.81 1krx h ARG 117 Cb 0.34 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.66 1krx h ARG 117 CO 0.01 0.06 -0.14 0.00 0.56 0.00 0.00 179.97 180.46 1krx h ALA 118 N 1.94 -0.38 -0.04 0.04 0.00 -1.14 -2.01 119.26 117.67 1krx h ALA 118 Ca -0.00 -0.16 -0.09 0.00 0.00 0.00 0.00 54.91 54.65 1krx h ALA 118 Cb 0.15 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1krx h ALA 118 CO 0.01 -0.40 -0.41 0.82 0.00 0.00 0.00 179.25 179.27 1krx h ILE 119 N -1.01 1.30 -0.26 0.00 2.04 -1.18 -2.67 117.51 115.73 1krx h ILE 119 Ca -0.04 -1.44 -0.06 0.00 1.00 0.00 0.00 64.86 64.32 1krx h ILE 119 Cb 0.45 1.73 -0.01 0.00 -0.74 0.00 0.00 36.82 38.26 1krx h ILE 119 CO 0.06 0.42 -0.07 0.28 0.00 0.00 0.00 178.15 178.84 1krx h SER 120 N 0.07 0.51 0.41 1.72 0.02 -0.44 -1.92 113.55 113.91 1krx h SER 120 Ca 0.00 -0.37 -0.05 0.00 -0.84 0.00 0.00 61.79 60.53 1krx h SER 120 Cb 0.75 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.14 1krx h SER 120 CO 0.06 0.76 -0.26 0.45 -1.14 0.00 0.00 176.83 176.70 1krx h HIS 121 N 0.25 0.00 0.28 3.45 3.86 -1.25 -3.20 115.15 118.54 1krx h HIS 121 Ca 0.07 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.26 1krx h HIS 121 Cb 0.54 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.02 1krx h HIS 121 CO 0.05 0.26 -0.13 1.88 0.86 0.00 0.00 177.93 180.85 1krx h TYR 122 N 0.00 -0.35 -3.72 2.45 0.05 -1.30 -3.46 116.97 110.63 1krx h TYR 122 Ca -0.00 -0.01 -0.43 0.00 0.05 0.00 0.00 58.73 58.34 1krx h TYR 122 Cb 0.54 0.12 0.18 0.00 1.01 0.00 0.00 36.73 38.58 1krx h TYR 122 CO 0.00 -0.07 0.30 -1.14 -1.05 0.00 0.00 178.16 176.20 1krx s GLN 123 N -3.27 -0.39 0.00 4.88 2.00 -0.74 -5.12 119.66 117.02 1krx s GLN 123 Ca -0.10 -0.35 0.00 0.00 -2.00 0.00 0.00 55.36 52.92 1krx s GLN 123 Cb 0.01 -1.72 0.00 0.00 0.80 0.00 0.00 33.01 32.10 1krx s GLN 123 CO 0.33 -3.11 0.00 -1.91 -0.50 0.00 0.00 175.29 170.09