#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 0.40 0.00 0.03 6.02 -1.26 -4.98 117.38 117.59 1krx n GLN 2 Ca 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 57.00 57.08 1krx n GLN 2 Cb 0.00 -1.31 0.00 0.00 1.02 0.00 0.00 30.24 29.95 1krx n GLN 2 CO 0.00 0.00 0.00 2.89 -1.01 0.00 0.00 177.06 178.94 1krx n ARG 3 N -3.00 0.00 0.00 -1.09 1.85 -1.26 -4.16 116.66 109.00 1krx n ARG 3 Ca -0.29 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.56 1krx n ARG 3 Cb 0.80 -1.92 0.00 0.00 -1.05 0.00 0.00 32.46 30.30 1krx n ARG 3 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1krx n GLY 4 N -0.57 0.11 3.00 2.89 0.00 -1.26 -4.53 105.19 104.84 1krx n GLY 4 Ca 0.00 -0.76 -0.31 0.00 0.00 0.00 0.00 46.02 44.95 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 1.74 -0.19 -0.61 -1.09 -1.26 0.12 121.20 119.90 1krx s ILE 5 Ca 0.00 -1.21 -0.01 0.00 -2.23 0.00 0.00 60.65 57.20 1krx s ILE 5 Cb 0.00 -1.87 0.00 0.00 -1.58 0.00 0.00 42.46 39.02 1krx s ILE 5 CO 0.00 0.06 -0.12 0.54 -1.23 0.00 0.00 174.94 174.19 1krx s VAL 6 N 1.33 2.75 -0.01 2.92 0.11 0.21 0.13 120.40 127.83 1krx s VAL 6 Ca -0.04 -0.71 0.04 0.00 -2.93 0.00 0.00 61.98 58.34 1krx s VAL 6 Cb -0.18 -2.21 -0.03 0.00 -1.53 0.00 0.00 36.38 32.44 1krx s VAL 6 CO -0.07 0.48 -0.11 0.26 -3.33 0.00 0.00 175.10 172.33 1krx s TRP 7 N 1.30 2.77 0.02 1.54 0.52 -0.84 -2.33 118.94 121.93 1krx s TRP 7 Ca 0.04 -0.11 0.03 0.00 0.02 0.00 0.00 56.10 56.08 1krx s TRP 7 Cb -0.14 -1.59 -0.02 0.00 -1.15 0.00 0.00 33.47 30.57 1krx s TRP 7 CO -0.07 0.29 -0.11 0.08 0.02 0.00 0.00 176.95 177.17 1krx s VAL 8 N -0.89 0.82 -0.09 4.03 1.01 0.12 0.11 120.40 125.51 1krx s VAL 8 Ca 0.15 -0.79 -0.00 0.00 0.00 0.00 0.00 61.98 61.33 1krx s VAL 8 Cb -0.11 -0.76 0.02 0.00 0.00 0.00 0.00 36.38 35.54 1krx s VAL 8 CO 0.05 -0.02 -0.05 -0.69 0.00 0.00 0.00 175.10 174.38 1krx s VAL 9 N -0.74 0.75 0.00 2.92 1.01 0.55 -0.53 120.40 124.35 1krx s VAL 9 Ca -0.00 -0.14 0.00 0.00 0.00 0.00 0.00 61.98 61.84 1krx s VAL 9 Cb -0.07 -0.82 0.00 0.00 0.00 0.00 0.00 36.38 35.50 1krx s VAL 9 CO 0.01 0.32 0.00 -0.67 0.00 0.00 0.00 175.10 174.75 1krx n ASP 10 N 4.86 0.10 0.00 3.32 -0.08 -1.05 0.10 116.55 123.80 1krx n ASP 10 Ca -0.12 0.00 0.05 0.00 -1.51 0.00 0.00 54.79 53.21 1krx n ASP 10 Cb 0.50 0.00 0.28 0.00 2.34 0.00 0.00 41.12 44.24 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 -4.00 116.55 122.88 1krx n ASP 11 Ca 0.00 -0.17 0.00 0.00 -0.53 0.00 0.00 54.79 54.09 1krx n ASP 11 Cb 0.00 -0.09 0.00 0.00 -0.64 0.00 0.00 41.12 40.39 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 -1.09 0.00 0.00 -2.24 -0.08 -1.26 -4.63 116.55 107.25 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 -1.54 0.12 0.00 0.00 177.20 175.78 1krx n SER 13 N -1.76 0.00 0.14 1.67 3.41 -1.26 -0.25 113.62 115.57 1krx n SER 13 Ca 0.00 0.00 -0.15 0.00 -0.26 0.00 0.00 58.87 58.46 1krx n SER 13 Cb 0.00 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 63.87 1krx n SER 13 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1krx h SER 14 N 0.00 -1.29 -0.11 4.04 4.64 -2.00 0.60 113.55 119.43 1krx h SER 14 Ca 0.00 0.14 -0.01 0.00 -0.47 0.00 0.00 61.79 61.45 1krx h SER 14 Cb 0.00 0.47 -0.01 0.00 -0.31 0.00 0.00 62.40 62.56 1krx h SER 14 CO 0.00 -0.52 0.06 0.40 -0.87 0.00 0.00 176.83 175.90 1krx h ILE 15 N -0.71 1.06 0.35 0.95 1.08 -0.94 -2.88 117.51 116.40 1krx h ILE 15 Ca 0.01 -0.17 -0.02 0.00 -0.39 0.00 0.00 64.86 64.29 1krx h ILE 15 Cb 0.71 0.89 0.00 0.00 -3.07 0.00 0.00 36.82 35.36 1krx h ILE 15 CO -0.22 0.06 -0.17 -0.09 -0.69 0.00 0.00 178.15 177.05 1krx h ARG 16 N 0.19 -0.45 -0.87 2.37 2.43 -1.18 -2.94 114.38 113.93 1krx h ARG 16 Ca 0.05 0.03 0.22 0.00 -0.81 0.00 0.00 59.98 59.47 1krx h ARG 16 Cb 0.03 0.10 -0.13 0.00 -0.42 0.00 0.00 29.97 29.56 1krx h ARG 16 CO -0.01 -0.27 0.30 2.35 -1.51 0.00 0.00 179.97 180.84 1krx h TRP 17 N -1.11 0.48 0.42 2.20 7.01 0.23 1.24 115.95 126.43 1krx h TRP 17 Ca -0.05 0.04 -0.02 0.00 2.11 0.00 0.00 58.89 60.98 1krx h TRP 17 Cb 0.39 -0.08 0.00 0.00 -2.10 0.00 0.00 29.16 27.38 1krx h TRP 17 CO 0.01 -0.13 -0.20 0.28 -2.79 0.00 0.00 178.44 175.61 1krx h VAL 18 N 0.30 0.00 0.00 2.65 2.07 -1.63 -3.14 116.25 116.51 1krx h VAL 18 Ca 0.54 -0.30 -0.01 0.00 0.82 0.00 0.00 66.70 67.75 1krx h VAL 18 Cb 1.06 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.82 1krx h VAL 18 CO -0.58 0.00 -0.07 0.25 0.02 0.00 0.00 177.57 177.19 1krx h LEU 19 N -0.87 0.00 0.63 2.57 5.85 -1.31 -1.73 115.31 120.46 1krx h LEU 19 Ca -0.06 0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.63 1krx h LEU 19 Cb 0.44 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.47 1krx h LEU 19 CO 0.10 0.07 -0.30 1.05 -0.34 0.00 0.00 178.44 179.01 1krx h GLU 20 N 0.00 -0.82 -0.02 1.25 4.11 0.15 -2.80 114.58 116.46 1krx h GLU 20 Ca -0.00 0.06 -0.07 0.00 0.07 0.00 0.00 59.36 59.42 1krx h GLU 20 Cb 0.45 0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.89 1krx h GLU 20 CO 0.01 -0.54 -0.26 0.00 0.07 0.00 0.00 179.01 178.29 1krx h ARG 21 N -1.22 0.20 0.39 1.06 2.47 -1.59 -2.77 114.38 112.92 1krx h ARG 21 Ca -0.09 -0.20 -0.00 0.00 -1.26 0.00 0.00 59.98 58.43 1krx h ARG 21 Cb 0.65 0.05 -0.03 0.00 -1.65 0.00 0.00 29.97 28.99 1krx h ARG 21 CO 0.14 0.90 -0.45 0.00 0.56 0.00 0.00 179.97 181.13 1krx h ALA 22 N 0.30 -0.96 -0.08 0.04 0.00 -1.47 -0.91 119.26 116.18 1krx h ALA 22 Ca -0.03 -0.15 0.02 0.00 0.00 0.00 0.00 54.91 54.76 1krx h ALA 22 Cb 0.98 0.67 -0.00 0.00 0.00 0.00 0.00 17.79 19.43 1krx h ALA 22 CO 0.05 -1.09 0.07 -0.07 0.00 0.00 0.00 179.25 178.21 1krx h LEU 23 N -0.87 0.00 -1.19 0.00 3.38 -1.64 0.10 115.31 115.10 1krx h LEU 23 Ca -0.04 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 1krx h LEU 23 Cb 0.78 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.50 1krx h LEU 23 CO -0.10 0.00 0.30 0.00 0.09 0.00 0.00 178.44 178.73 1krx h ALA 24 N 1.94 1.37 0.00 1.53 0.00 -0.90 -0.55 119.26 122.66 1krx h ALA 24 Ca 0.04 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 1krx h ALA 24 Cb 0.17 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 1krx h ALA 24 CO -0.00 0.50 -0.14 0.78 0.00 0.00 0.00 179.25 180.39 1krx h GLY 25 N 0.95 0.00 2.00 0.00 0.00 0.16 -1.19 103.07 104.99 1krx h GLY 25 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.55 1krx h GLY 25 CO -0.03 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.51 1krx h ALA 26 N 1.86 1.00 0.00 3.60 0.00 -1.00 -3.47 119.26 121.26 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 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1krx h ALA 26 CO 0.02 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.68 1krx n GLY 27 N 0.85 1.65 3.45 0.00 0.00 -0.45 -5.12 105.19 105.58 1krx n GLY 27 Ca 0.04 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.84 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 2.05 -0.39 0.99 1.02 -1.16 -4.42 118.68 116.78 1krx s LEU 28 Ca 0.00 -1.46 -0.11 0.00 0.02 0.00 0.00 54.13 52.57 1krx s LEU 28 Cb 0.00 -0.25 0.03 0.00 0.02 0.00 0.00 46.19 45.99 1krx s LEU 28 CO 0.00 -0.72 0.23 -0.89 0.02 0.00 0.00 176.35 174.99 1krx s THR 29 N -3.34 4.63 -0.35 5.49 2.01 0.32 -3.93 115.64 120.46 1krx s THR 29 Ca 0.33 -0.91 -0.09 0.00 0.31 0.00 0.00 61.69 61.34 1krx s THR 29 Cb 0.07 -3.61 0.03 0.00 0.01 0.00 0.00 72.50 69.00 1krx s THR 29 CO 0.15 -0.28 0.16 0.00 -0.69 0.00 0.00 174.62 173.95 1krx s THR 31 N 1.49 2.16 0.24 0.00 -1.32 -0.98 -4.42 115.64 112.81 1krx s THR 31 Ca 0.01 -1.83 0.08 0.00 -1.21 0.00 0.00 61.69 58.75 1krx s THR 31 Cb -0.19 -1.96 -0.05 0.00 -1.51 0.00 0.00 72.50 68.79 1krx s THR 31 CO 0.05 -0.03 -0.14 0.42 -2.21 0.00 0.00 174.62 172.71 1krx s THR 32 N -1.36 1.90 0.33 5.08 -4.23 -1.25 0.16 115.64 116.27 1krx s THR 32 Ca 0.15 -2.24 0.03 0.00 -1.18 0.00 0.00 61.69 58.46 1krx s THR 32 Cb -0.09 -2.20 -0.04 0.00 1.34 0.00 0.00 72.50 71.51 1krx s THR 32 CO 0.07 -0.48 0.13 -0.36 -0.54 0.00 0.00 174.62 173.44 1krx s PHE 33 N -2.87 1.70 0.09 3.99 0.40 0.31 -4.93 117.98 116.66 1krx s PHE 33 Ca 0.26 -1.27 -0.26 0.00 -0.60 0.00 0.00 56.93 55.06 1krx s PHE 33 Cb -0.01 -1.00 -0.15 0.00 0.51 0.00 0.00 43.02 42.37 1krx s PHE 33 CO 0.10 -0.37 1.71 1.05 0.70 0.00 0.00 175.22 178.40 1krx h GLU 34 N 2.10 -0.24 0.00 0.44 4.11 -1.90 -2.79 114.58 116.31 1krx h GLU 34 Ca -0.35 0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.09 1krx h GLU 34 Cb 1.25 0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.56 1krx h GLU 34 CO 0.56 -0.16 0.00 0.27 0.07 0.00 0.00 179.01 179.75 1krx n ASN 35 N -5.20 0.00 0.00 3.06 6.94 -1.26 -3.97 115.26 114.83 1krx n ASN 35 Ca -0.08 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.48 1krx n ASN 35 Cb 0.13 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.55 1krx n ASN 35 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1krx n GLY 36 N -0.19 0.60 0.40 4.83 0.00 -1.26 -2.80 105.19 106.77 1krx n GLY 36 Ca 0.00 0.07 0.20 0.00 0.00 0.00 0.00 46.02 46.28 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 0.31 0.40 1.61 -0.26 -1.97 -1.51 115.58 114.17 1krx h ASN 37 Ca 0.00 0.03 -0.02 0.00 -0.56 0.00 0.00 56.30 55.75 1krx h ASN 37 Cb 0.00 -0.03 0.00 0.00 -1.06 0.00 0.00 38.32 37.23 1krx h ASN 37 CO 0.00 0.14 -0.19 -0.08 -1.06 0.00 0.00 177.43 176.24 1krx h GLU 38 N 0.32 -0.52 -0.95 0.81 4.22 -1.97 -2.85 114.58 113.64 1krx h GLU 38 Ca 0.42 0.04 0.13 0.00 0.08 0.00 0.00 59.36 60.02 1krx h GLU 38 Cb 1.15 0.12 -0.08 0.00 0.50 0.00 0.00 28.75 30.44 1krx h GLU 38 CO -0.13 -0.29 0.61 0.28 -2.18 0.00 0.00 179.01 177.30 1krx h VAL 39 N -0.63 0.90 -0.71 0.32 2.07 -1.69 -1.50 116.25 115.00 1krx h VAL 39 Ca -0.05 -0.30 0.13 0.00 0.82 0.00 0.00 66.70 67.29 1krx h VAL 39 Cb 0.46 -0.07 -0.09 0.00 -1.52 0.00 0.00 31.29 30.08 1krx h VAL 39 CO 0.09 0.16 0.28 -0.07 0.02 0.00 0.00 177.57 178.05 1krx h LEU 40 N 0.88 0.27 -0.09 2.57 3.38 -1.22 1.06 115.31 122.16 1krx h LEU 40 Ca 0.47 0.10 -0.02 0.00 0.09 0.00 0.00 57.88 58.52 1krx h LEU 40 Cb 0.56 0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.38 1krx h LEU 40 CO -0.24 0.12 -0.03 0.00 0.09 0.00 0.00 178.44 178.38 1krx h ALA 41 N 1.51 0.13 -0.72 1.53 0.00 -1.17 -3.09 119.26 117.45 1krx h ALA 41 Ca 0.38 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 55.00 1krx h ALA 41 Cb 0.54 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.27 1krx h ALA 41 CO -0.37 -0.13 0.22 0.00 0.00 0.00 0.00 179.25 178.97 1krx h ALA 42 N 0.65 1.03 -0.06 0.00 0.00 -0.89 -2.51 119.26 117.49 1krx h ALA 42 Ca 0.02 -0.23 0.02 0.00 0.00 0.00 0.00 54.91 54.72 1krx h ALA 42 Cb 0.46 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.97 1krx h ALA 42 CO 0.01 0.65 0.06 -0.07 0.00 0.00 0.00 179.25 179.90 1krx h LEU 43 N 1.07 0.00 -1.33 0.00 3.38 0.11 -0.97 115.31 117.57 1krx h LEU 43 Ca 0.23 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.20 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 0.00 0.06 0.00 0.09 0.00 0.00 178.44 178.58 1krx n ALA 44 N -2.38 0.96 0.08 1.53 0.00 -0.94 -1.32 120.51 118.44 1krx n ALA 44 Ca -0.02 0.19 0.01 0.00 0.00 0.00 0.00 53.44 53.62 1krx n ALA 44 Cb 0.15 -1.22 -0.01 0.00 0.00 0.00 0.00 19.45 18.38 1krx n ALA 44 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1krx n SER 45 N -2.22 0.13 -3.65 0.00 7.64 -0.38 -5.08 113.62 110.07 1krx n SER 45 Ca -0.01 -0.57 -0.09 0.00 1.01 0.00 0.00 58.87 59.21 1krx n SER 45 Cb 0.09 0.95 -0.02 0.00 -1.01 0.00 0.00 64.21 64.22 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 -1.11 1.54 -0.07 1.43 2.20 -0.43 -5.16 119.74 118.14 1krx s LYS 46 Ca 0.01 -0.74 -0.02 0.00 -0.36 0.00 0.00 55.97 54.86 1krx s LYS 46 Cb 0.01 0.60 0.03 0.00 -1.51 0.00 0.00 37.83 36.97 1krx s LYS 46 CO 0.07 -0.69 0.04 0.99 -0.36 0.00 0.00 175.35 175.40 1krx s THR 47 N -3.84 0.08 0.62 3.43 2.01 -1.26 -4.17 115.64 112.51 1krx s THR 47 Ca 0.06 0.21 -0.14 0.00 0.31 0.00 0.00 61.69 62.14 1krx s THR 47 Cb -0.04 -0.37 -0.03 0.00 0.01 0.00 0.00 72.50 72.08 1krx s THR 47 CO -0.03 0.13 1.05 -2.16 -0.69 0.00 0.00 174.62 172.92 1krx s PRO 48 N 2.09 3.27 0.29 4.92 0.04 -1.26 -4.97 135.00 139.38 1krx s PRO 48 Ca 0.04 1.05 0.13 0.00 0.04 0.00 0.00 61.00 62.27 1krx s PRO 48 Cb -0.13 -2.03 0.39 0.00 0.04 0.00 0.00 34.50 32.77 1krx s PRO 48 CO -0.05 -0.84 1.61 -0.44 0.04 0.00 0.00 177.00 177.32 1krx h ASP 49 N 0.01 0.00 -2.32 6.66 3.32 0.63 -3.41 116.42 121.32 1krx h ASP 49 Ca -0.45 0.00 -0.39 0.00 0.02 0.00 0.00 57.03 56.21 1krx h ASP 49 Cb 1.21 0.00 -0.35 0.00 0.22 0.00 0.00 39.33 40.41 1krx h ASP 49 CO 0.58 0.56 -0.68 0.54 -1.72 0.00 0.00 179.24 178.52 1krx s VAL 50 N -3.46 -0.31 0.22 -1.35 0.11 -0.94 -4.75 120.40 109.93 1krx s VAL 50 Ca -0.00 -0.59 -0.17 0.00 -2.93 0.00 0.00 61.98 58.29 1krx s VAL 50 Cb 0.11 -0.98 -0.08 0.00 -1.53 0.00 0.00 36.38 33.91 1krx s VAL 50 CO 0.74 -0.55 0.67 -0.22 -3.33 0.00 0.00 175.10 172.41 1krx s LEU 51 N 2.25 4.30 -0.15 2.54 2.96 0.55 -1.98 118.68 129.15 1krx s LEU 51 Ca 0.10 1.29 -0.02 0.00 -0.22 0.00 0.00 54.13 55.28 1krx s LEU 51 Cb -0.15 -3.57 0.05 0.00 0.50 0.00 0.00 46.19 43.02 1krx s LEU 51 CO -0.33 0.01 -0.00 -0.76 -1.32 0.00 0.00 176.35 173.95 1krx s LEU 52 N -2.14 1.19 0.10 -0.68 1.43 0.30 0.79 118.68 119.66 1krx s LEU 52 Ca 0.43 -0.58 0.06 0.00 -1.03 0.00 0.00 54.13 53.02 1krx s LEU 52 Cb -0.15 -0.67 -0.04 0.00 0.03 0.00 0.00 46.19 45.36 1krx s LEU 52 CO 0.20 -0.23 -0.06 -0.44 0.23 0.00 0.00 176.35 176.04 1krx s SER 53 N 1.81 4.64 1.00 2.29 0.01 0.30 0.20 113.70 123.95 1krx s SER 53 Ca 0.01 -0.30 -0.14 0.00 1.31 0.00 0.00 55.95 56.83 1krx s SER 53 Cb -0.15 -0.98 0.19 0.00 0.21 0.00 0.00 66.02 65.29 1krx s SER 53 CO -0.07 0.18 1.11 -0.67 0.41 0.00 0.00 173.24 174.19 1krx n ASP 54 N 0.65 0.09 -2.76 2.44 2.03 0.28 -2.56 116.55 116.73 1krx n ASP 54 Ca -0.12 -1.41 -0.07 0.00 0.52 0.00 0.00 54.79 53.71 1krx n ASP 54 Cb 0.52 -0.85 0.03 0.00 -0.72 0.00 0.00 41.12 40.11 1krx n ASP 54 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1krx n ILE 55 N -3.53 -0.00 0.00 5.18 3.06 -1.26 -4.75 119.36 118.06 1krx n ILE 55 Ca 0.14 -1.33 0.00 0.00 -2.50 0.00 0.00 62.75 59.06 1krx n ILE 55 Cb 0.48 1.30 0.00 0.00 0.54 0.00 0.00 39.64 41.97 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 2.12 0.00 0.16 9.51 0.00 -0.98 -4.35 116.66 123.13 1krx n ARG 56 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.97 1krx n ARG 56 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 32.46 33.06 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 -0.19 -0.14 1.56 0.28 -4.98 117.12 113.65 1krx n MET 57 Ca 0.00 0.00 -0.24 0.00 -0.27 0.00 0.00 57.70 57.19 1krx n MET 57 Cb 0.00 0.00 0.23 0.00 2.15 0.00 0.00 33.22 35.60 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 -3.16 -4.23 0.09 2.12 -0.04 -0.93 -4.84 135.00 124.02 1krx n PRO 58 Ca 0.00 -1.16 -0.07 0.00 -0.04 0.00 0.00 63.50 62.23 1krx n PRO 58 Cb 0.00 -1.53 -0.04 0.00 -0.04 0.00 0.00 33.50 31.89 1krx n PRO 58 CO 0.00 0.00 0.00 0.78 -0.04 0.00 0.00 175.50 176.24 1krx h GLY 59 N -3.12 -1.00 -4.81 0.55 0.00 -1.97 -2.74 103.07 89.98 1krx h GLY 59 Ca -0.31 0.46 -0.27 0.00 0.00 0.00 0.00 47.33 47.21 1krx h GLY 59 CO 0.19 -0.33 1.28 -0.13 0.00 0.00 0.00 176.54 177.55 1krx n MET 60 N -3.52 1.81 0.00 4.80 0.00 -1.26 -4.79 117.12 114.15 1krx n MET 60 Ca -0.04 -1.09 0.00 0.00 -0.00 0.00 0.00 57.70 56.57 1krx n MET 60 Cb 0.17 -2.15 0.00 0.00 0.00 0.00 0.00 33.22 31.24 1krx n MET 60 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 175.97 175.72 1krx n ASP 61 N 3.32 0.00 0.00 6.12 9.92 -1.03 -1.61 116.55 133.27 1krx n ASP 61 Ca 0.39 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.65 1krx n ASP 61 Cb 0.39 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.87 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 0.02 0.21 0.44 0.00 -1.26 0.99 105.19 105.60 1krx n GLY 62 Ca 0.00 -0.01 0.15 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 -1.48 0.99 4.07 -1.60 -1.49 115.31 115.80 1krx h LEU 63 Ca 0.00 0.00 0.14 0.00 0.08 0.00 0.00 57.88 58.10 1krx h LEU 63 Cb 0.00 0.00 -0.06 0.00 1.08 0.00 0.00 40.66 41.68 1krx h LEU 63 CO 0.00 0.00 0.52 0.00 -1.08 0.00 0.00 178.44 177.88 1krx h ALA 64 N 2.04 1.99 -0.69 1.53 0.00 -1.85 0.26 119.26 122.54 1krx h ALA 64 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 1krx h ALA 64 Cb 0.08 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1krx h ALA 64 CO 0.00 -0.20 0.23 -0.07 0.00 0.00 0.00 179.25 179.21 1krx h LEU 65 N 0.53 0.97 -0.54 0.00 3.38 -1.59 -2.47 115.31 115.59 1krx h LEU 65 Ca 0.38 -0.17 0.10 0.00 0.09 0.00 0.00 57.88 58.29 1krx h LEU 65 Cb 0.75 -0.25 -0.08 0.00 0.09 0.00 0.00 40.66 41.17 1krx h LEU 65 CO -0.14 0.90 0.09 -0.07 0.09 0.00 0.00 178.44 179.30 1krx h LEU 66 N 1.01 -0.05 -0.80 1.67 4.07 -0.63 0.26 115.31 120.82 1krx h LEU 66 Ca 0.23 0.11 0.15 0.00 0.08 0.00 0.00 57.88 58.44 1krx h LEU 66 Cb 0.27 0.16 -0.09 0.00 1.08 0.00 0.00 40.66 42.07 1krx h LEU 66 CO -0.01 -0.01 0.37 0.50 -1.08 0.00 0.00 178.44 178.22 1krx h LYS 67 N 0.21 0.52 -0.38 1.13 3.64 -1.23 0.49 116.57 120.95 1krx h LYS 67 Ca 0.28 -0.03 -0.08 0.00 -1.27 0.00 0.00 60.65 59.55 1krx h LYS 67 Cb 0.40 -0.12 -0.02 0.00 -0.41 0.00 0.00 32.23 32.09 1krx h LYS 67 CO -0.38 0.34 -0.08 1.96 -2.27 0.00 0.00 179.45 179.02 1krx h GLN 68 N 0.53 0.64 -0.41 1.90 1.08 -0.54 -2.67 115.11 115.64 1krx h GLN 68 Ca 0.44 -0.18 -0.02 0.00 -1.45 0.00 0.00 58.65 57.43 1krx h GLN 68 Cb 0.65 -0.07 -0.02 0.00 -0.05 0.00 0.00 27.48 27.99 1krx h GLN 68 CO -0.38 0.72 0.17 0.82 -0.95 0.00 0.00 178.83 179.21 1krx h ILE 69 N 0.59 1.19 0.00 2.54 2.04 0.29 -2.01 117.51 122.15 1krx h ILE 69 Ca 0.11 -0.59 -0.02 0.00 1.00 0.00 0.00 64.86 65.36 1krx h ILE 69 Cb 0.50 0.81 -0.00 0.00 -0.74 0.00 0.00 36.82 37.39 1krx h ILE 69 CO 0.03 0.22 -0.11 0.07 0.00 0.00 0.00 178.15 178.36 1krx h LYS 70 N 0.52 0.00 0.00 2.37 2.10 -0.63 1.20 116.57 122.13 1krx h LYS 70 Ca 0.14 0.00 -0.17 0.00 -2.00 0.00 0.00 60.65 58.62 1krx h LYS 70 Cb 0.18 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.48 1krx h LYS 70 CO -0.01 0.11 -0.81 0.37 -2.00 0.00 0.00 179.45 177.10 1krx h GLN 71 N 0.00 0.00 0.00 0.07 4.15 -1.08 -3.36 115.11 114.89 1krx h GLN 71 Ca -0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1krx h GLN 71 Cb 0.37 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.06 1krx h GLN 71 CO 0.01 0.81 0.00 0.54 -1.93 0.00 0.00 178.83 178.26 1krx n ARG 72 N -3.33 0.00 -3.10 1.69 5.12 -0.71 -4.91 116.66 111.42 1krx n ARG 72 Ca 0.01 0.00 -0.33 0.00 -1.93 0.00 0.00 57.85 55.60 1krx n ARG 72 Cb 0.85 -0.16 -0.04 0.00 -1.16 0.00 0.00 32.46 31.96 1krx n ARG 72 CO 0.00 0.00 0.00 -2.39 -1.93 0.00 0.00 177.63 173.31 1krx n HIS 73 N -2.27 3.28 0.12 -1.55 1.44 0.38 -4.87 115.22 111.75 1krx n HIS 73 Ca 0.00 -3.51 0.03 0.00 -2.01 0.00 0.00 57.72 52.23 1krx n HIS 73 Cb 0.00 -0.80 0.42 0.00 0.12 0.00 0.00 29.99 29.73 1krx n HIS 73 CO 0.00 0.00 0.00 -1.00 -2.81 0.00 0.00 176.34 172.53 1krx h PRO 74 N 4.20 0.24 0.00 -1.40 0.13 -0.78 -2.86 132.00 131.53 1krx h PRO 74 Ca 0.23 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 65.32 1krx h PRO 74 Cb 0.56 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 31.66 1krx h PRO 74 CO 1.00 0.33 -0.88 0.52 -0.23 0.00 0.00 178.00 178.74 1krx h MET 75 N 0.23 0.00 -6.28 0.86 2.86 -1.86 -2.98 114.93 107.76 1krx h MET 75 Ca 0.05 0.00 -0.54 0.00 -2.06 0.00 0.00 59.70 57.15 1krx h MET 75 Cb 0.28 0.00 0.01 0.00 0.06 0.00 0.00 31.60 31.95 1krx h MET 75 CO 0.01 0.00 1.22 -1.17 1.06 0.00 0.00 176.91 178.03 1krx s LEU 76 N -5.41 4.25 -0.19 1.22 1.98 -1.08 -4.37 118.68 115.07 1krx s LEU 76 Ca 0.01 2.38 -0.34 0.00 -2.89 0.00 0.00 54.13 53.28 1krx s LEU 76 Cb 0.09 -3.53 -0.11 0.00 0.66 0.00 0.00 46.19 43.30 1krx s LEU 76 CO 0.77 -1.14 2.01 -2.65 -1.89 0.00 0.00 176.35 173.45 1krx n PRO 77 N 7.58 1.77 -4.73 0.98 -0.02 -1.22 -3.96 135.00 135.40 1krx n PRO 77 Ca 0.20 0.60 -0.32 0.00 -2.02 0.00 0.00 63.50 61.96 1krx n PRO 77 Cb 0.42 -2.64 -0.12 0.00 -0.02 0.00 0.00 33.50 31.14 1krx n PRO 77 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1krx s VAL 78 N 5.55 3.12 -0.15 -1.45 1.01 -1.26 -0.33 120.40 126.89 1krx s VAL 78 Ca 0.99 -0.86 -0.01 0.00 0.00 0.00 0.00 61.98 62.10 1krx s VAL 78 Cb -0.71 -2.28 0.04 0.00 0.00 0.00 0.00 36.38 33.43 1krx s VAL 78 CO 0.50 0.48 -0.04 -0.63 0.00 0.00 0.00 175.10 175.40 1krx s ILE 79 N -0.85 0.99 0.10 2.22 1.01 0.24 -0.89 121.20 124.02 1krx s ILE 79 Ca 0.14 -0.51 -0.10 0.00 0.00 0.00 0.00 60.65 60.17 1krx s ILE 79 Cb -0.11 -1.17 -0.06 0.00 0.01 0.00 0.00 42.46 41.13 1krx s ILE 79 CO 0.03 0.14 0.42 -0.63 0.00 0.00 0.00 174.94 174.90 1krx s ILE 80 N 1.69 5.08 -0.37 2.92 -1.09 -1.17 0.11 121.20 128.36 1krx s ILE 80 Ca 0.01 0.44 0.24 0.00 -2.23 0.00 0.00 60.65 59.12 1krx s ILE 80 Cb -0.15 -3.65 0.35 0.00 -1.58 0.00 0.00 42.46 37.43 1krx s ILE 80 CO -0.08 0.25 1.66 0.00 -1.23 0.00 0.00 174.94 175.54 1krx h MET 81 N 3.58 0.00 -3.63 2.79 -0.00 -1.59 0.37 114.93 116.44 1krx h MET 81 Ca -0.49 0.00 -0.09 0.00 -0.00 0.00 0.00 59.70 59.12 1krx h MET 81 Cb 1.19 0.00 -0.15 0.00 -0.00 0.00 0.00 31.60 32.64 1krx h MET 81 CO 0.67 0.00 -0.34 0.99 -0.00 0.00 0.00 176.91 178.23 1krx s THR 82 N -3.27 0.12 -0.36 -0.10 2.01 -1.10 -0.19 115.64 112.75 1krx s THR 82 Ca 0.06 -0.98 0.13 0.00 0.31 0.00 0.00 61.69 61.22 1krx s THR 82 Cb 0.06 -1.13 0.44 0.00 0.01 0.00 0.00 72.50 71.88 1krx s THR 82 CO 0.65 -0.54 0.99 0.00 -0.69 0.00 0.00 174.62 175.03 1krx n ALA 83 N 0.27 3.88 -2.92 7.40 0.00 -1.26 -4.80 120.51 123.08 1krx n ALA 83 Ca -0.17 -3.54 -0.15 0.00 0.00 0.00 0.00 53.44 49.58 1krx n ALA 83 Cb 0.61 -0.81 0.05 0.00 0.00 0.00 0.00 19.45 19.29 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 -0.18 -2.66 0.00 0.00 1.44 -1.26 -4.16 115.22 108.41 1krx n HIS 84 Ca 0.19 -1.30 0.00 0.00 -2.01 0.00 0.00 57.72 54.60 1krx n HIS 84 Cb 0.75 -0.37 0.00 0.00 0.12 0.00 0.00 29.99 30.49 1krx n HIS 84 CO 0.00 0.00 0.00 0.45 -2.81 0.00 0.00 176.34 173.98 1krx n SER 85 N -2.65 0.00 -3.36 4.39 2.88 -1.26 -4.05 113.62 109.58 1krx n SER 85 Ca 0.10 0.00 -0.26 0.00 -1.33 0.00 0.00 58.87 57.38 1krx n SER 85 Cb 0.38 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.75 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 2.87 -0.17 0.25 -3.46 8.00 -1.26 -4.96 116.55 117.82 1krx n ASP 86 Ca 0.00 -2.49 0.16 0.00 0.71 0.00 0.00 54.79 53.17 1krx n ASP 86 Cb 0.00 -0.58 0.74 0.00 -0.02 0.00 0.00 41.12 41.26 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 5.22 0.00 -0.24 0.64 7.12 -1.72 -2.65 115.31 123.67 1krx h LEU 87 Ca 0.22 0.00 0.05 0.00 0.13 0.00 0.00 57.88 58.28 1krx h LEU 87 Cb 0.89 0.00 -0.08 0.00 -0.53 0.00 0.00 40.66 40.95 1krx h LEU 87 CO 0.41 0.00 -0.41 -2.24 -0.13 0.00 0.00 178.44 176.07 1krx h ASP 88 N 0.00 -1.31 0.26 1.25 3.04 -1.93 -0.19 116.42 117.55 1krx h ASP 88 Ca 0.07 0.19 -0.01 0.00 -3.24 0.00 0.00 57.03 54.03 1krx h ASP 88 Cb 0.91 0.55 -0.00 0.00 -1.04 0.00 0.00 39.33 39.75 1krx h ASP 88 CO -0.00 -0.39 -0.07 0.00 -2.04 0.00 0.00 179.24 176.73 1krx h ALA 89 N 0.29 1.31 0.56 4.15 0.00 -1.86 -3.17 119.26 120.53 1krx h ALA 89 Ca 0.10 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1krx h ALA 89 Cb 0.60 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 1krx h ALA 89 CO -0.46 0.09 -0.35 0.00 0.00 0.00 0.00 179.25 178.53 1krx h ALA 90 N 1.93 -1.16 -0.91 0.00 0.00 -1.15 -1.97 119.26 116.01 1krx h ALA 90 Ca -0.00 -0.18 0.08 0.00 0.00 0.00 0.00 54.91 54.82 1krx h ALA 90 Cb 0.22 0.46 -0.06 0.00 0.00 0.00 0.00 17.79 18.41 1krx h ALA 90 CO 0.01 -1.13 0.59 0.28 0.00 0.00 0.00 179.25 178.99 1krx h VAL 91 N -0.85 1.01 -0.35 0.00 2.07 -1.52 -0.82 116.25 115.79 1krx h VAL 91 Ca -0.07 -0.33 -0.00 0.00 0.82 0.00 0.00 66.70 67.11 1krx h VAL 91 Cb 0.68 -0.03 -0.02 0.00 -1.52 0.00 0.00 31.29 30.40 1krx h VAL 91 CO 0.07 0.18 0.20 0.28 0.02 0.00 0.00 177.57 178.32 1krx h SER 92 N 0.96 0.41 -0.17 0.57 0.02 -1.51 0.93 113.55 114.77 1krx h SER 92 Ca 0.41 -0.02 -0.04 0.00 -0.84 0.00 0.00 61.79 61.30 1krx h SER 92 Cb 0.31 -0.10 -0.00 0.00 0.14 0.00 0.00 62.40 62.75 1krx h SER 92 CO -0.17 0.32 -0.07 0.00 -1.14 0.00 0.00 176.83 175.77 1krx h ALA 93 N 1.75 0.23 0.00 3.77 0.00 -0.36 0.13 119.26 124.78 1krx h ALA 93 Ca 0.13 -0.27 -0.06 0.00 0.00 0.00 0.00 54.91 54.71 1krx h ALA 93 Cb -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1krx h ALA 93 CO -0.02 0.03 -0.30 0.10 0.00 0.00 0.00 179.25 179.06 1krx h TYR 94 N 0.02 0.00 -0.03 0.00 -0.00 -1.17 0.70 116.97 116.49 1krx h TYR 94 Ca 0.04 0.00 -0.19 0.00 0.00 0.00 0.00 58.73 58.58 1krx h TYR 94 Cb 0.53 0.00 -0.01 0.00 0.00 0.00 0.00 36.73 37.26 1krx h TYR 94 CO 0.06 0.30 -0.79 0.37 -0.00 0.00 0.00 178.16 178.10 1krx h GLN 95 N 0.00 0.28 0.00 0.10 4.15 0.11 -3.11 115.11 116.64 1krx h GLN 95 Ca -0.00 -0.26 0.00 0.00 0.77 0.00 0.00 58.65 59.16 1krx h GLN 95 Cb 1.02 0.06 0.00 0.00 0.21 0.00 0.00 27.48 28.77 1krx h GLN 95 CO 0.04 0.93 -0.24 -0.56 -1.93 0.00 0.00 178.83 177.08 1krx h GLN 96 N 0.18 0.00 0.00 1.69 3.07 -0.60 -3.46 115.11 115.99 1krx h GLN 96 Ca -0.04 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.70 1krx h GLN 96 Cb 1.37 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.93 1krx h GLN 96 CO 0.13 0.00 0.00 0.41 0.09 0.00 0.00 178.83 179.46 1krx n GLY 97 N 1.18 0.24 3.62 0.06 0.00 -0.93 -4.03 105.19 105.33 1krx n GLY 97 Ca 0.04 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.75 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 0.88 -0.07 4.61 0.00 0.24 -3.41 121.76 124.01 1krx s ALA 98 Ca 0.00 0.39 -0.20 0.00 0.00 0.00 0.00 51.96 52.15 1krx s ALA 98 Cb 0.00 -3.40 -0.16 0.00 0.00 0.00 0.00 23.12 19.56 1krx s ALA 98 CO 0.00 -3.11 0.79 0.35 0.00 0.00 0.00 175.76 173.79 1krx h PHE 99 N -2.11 -0.14 0.00 0.00 3.57 -1.26 -3.37 116.94 113.62 1krx h PHE 99 Ca -0.49 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.01 1krx h PHE 99 Cb 1.29 0.05 0.00 0.00 2.79 0.00 0.00 35.95 40.07 1krx h PHE 99 CO 0.43 0.35 0.00 -3.47 -2.23 0.00 0.00 178.31 173.39 1krx n ASP 100 N -4.85 0.00 -3.94 0.41 -0.08 -1.12 -4.89 116.55 102.07 1krx n ASP 100 Ca -0.07 0.00 -0.26 0.00 -1.51 0.00 0.00 54.79 52.94 1krx n ASP 100 Cb 0.27 0.00 -0.17 0.00 2.34 0.00 0.00 41.12 43.56 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 -3.25 1.50 -0.12 -0.67 1.51 -1.26 -3.06 117.35 112.00 1krx s TYR 101 Ca 0.00 -0.70 -0.04 0.00 -1.01 0.00 0.00 57.07 55.32 1krx s TYR 101 Cb 0.00 -1.19 -0.04 0.00 -0.11 0.00 0.00 41.96 40.62 1krx s TYR 101 CO 0.00 -0.45 0.05 -1.17 -1.11 0.00 0.00 175.55 172.87 1krx s LEU 102 N 1.39 3.84 1.09 -1.29 2.96 0.13 -4.95 118.68 121.85 1krx s LEU 102 Ca -0.01 0.22 -0.19 0.00 -0.22 0.00 0.00 54.13 53.93 1krx s LEU 102 Cb -0.13 -1.91 0.07 0.00 0.50 0.00 0.00 46.19 44.71 1krx s LEU 102 CO -0.05 0.34 -0.11 -2.65 -1.32 0.00 0.00 176.35 172.56 1krx n PRO 103 N 2.40 -1.30 -0.31 0.98 -0.02 -1.25 -2.69 135.00 132.81 1krx n PRO 103 Ca -0.19 -0.36 0.16 0.00 -2.02 0.00 0.00 63.50 61.09 1krx n PRO 103 Cb 0.54 -1.64 0.33 0.00 -0.02 0.00 0.00 33.50 32.71 1krx n PRO 103 CO 0.00 0.00 0.00 -0.22 1.98 0.00 0.00 175.50 177.26 1krx h LYS 104 N -1.90 0.16 -6.45 -0.52 3.11 -0.95 -3.40 116.57 106.61 1krx h LYS 104 Ca -0.51 -0.01 -0.51 0.00 -2.81 0.00 0.00 60.65 56.80 1krx h LYS 104 Cb 1.36 -0.04 0.23 0.00 -1.00 0.00 0.00 32.23 32.78 1krx h LYS 104 CO 0.36 0.11 -1.32 -0.35 -2.81 0.00 0.00 179.45 175.43 1krx n PRO 105 N -5.26 -0.46 0.00 1.90 -0.04 -1.26 -4.87 135.00 125.00 1krx n PRO 105 Ca 0.24 -0.12 0.00 0.00 -0.04 0.00 0.00 63.50 63.58 1krx n PRO 105 Cb 0.77 -1.48 0.00 0.00 -0.04 0.00 0.00 33.50 32.75 1krx n PRO 105 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1krx n PHE 106 N -3.48 0.00 -0.54 0.54 7.35 -1.26 -4.92 117.46 115.15 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 -1.07 -0.05 -2.13 5.68 -1.26 -1.05 116.55 116.67 1krx n ASP 107 Ca 0.00 0.10 -0.12 0.00 -0.50 0.00 0.00 54.79 54.26 1krx n ASP 107 Cb 0.00 -0.44 -0.07 0.00 -1.14 0.00 0.00 41.12 39.47 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 -0.08 1.29 -0.03 2.12 5.03 -1.96 0.13 117.51 124.01 1krx h ILE 108 Ca 0.00 -1.00 0.04 0.00 -0.12 0.00 0.00 64.86 63.78 1krx h ILE 108 Cb 0.08 1.67 -0.06 0.00 -3.03 0.00 0.00 36.82 35.48 1krx h ILE 108 CO 0.00 0.29 -0.36 0.44 -0.68 0.00 0.00 178.15 177.84 1krx h ASP 109 N -0.03 -1.09 1.14 1.72 5.19 -1.98 1.12 116.42 122.49 1krx h ASP 109 Ca 0.04 0.14 -0.17 0.00 -0.62 0.00 0.00 57.03 56.42 1krx h ASP 109 Cb 0.47 0.44 -0.02 0.00 0.18 0.00 0.00 39.33 40.39 1krx h ASP 109 CO 0.01 -0.41 -0.81 -0.33 -3.12 0.00 0.00 179.24 174.58 1krx h GLU 110 N -0.49 0.00 0.00 3.56 4.39 -1.20 -2.74 114.58 118.10 1krx h GLU 110 Ca 0.06 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 -0.31 0.81 -0.42 0.00 -1.16 0.00 0.00 179.01 177.94 1krx h ALA 111 N 1.19 0.07 -0.31 3.43 0.00 0.97 -3.08 119.26 121.53 1krx h ALA 111 Ca -0.01 -0.58 0.04 0.00 0.00 0.00 0.00 54.91 54.36 1krx h ALA 111 Cb 1.60 0.28 -0.02 0.00 0.00 0.00 0.00 17.79 19.65 1krx h ALA 111 CO 0.11 0.27 0.21 0.28 0.00 0.00 0.00 179.25 180.11 1krx h VAL 112 N -1.00 0.98 0.36 0.00 2.07 0.12 0.61 116.25 119.38 1krx h VAL 112 Ca -0.09 -0.08 -0.02 0.00 0.82 0.00 0.00 66.70 67.32 1krx h VAL 112 Cb 0.78 0.71 0.00 0.00 -1.52 0.00 0.00 31.29 31.27 1krx h VAL 112 CO -0.06 0.04 -0.17 0.00 0.02 0.00 0.00 177.57 177.41 1krx h ALA 113 N 1.83 -0.48 0.00 1.67 0.00 -1.49 -1.83 119.26 118.96 1krx h ALA 113 Ca 0.13 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1krx h ALA 113 Cb 0.21 0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1krx h ALA 113 CO -0.03 -0.77 -0.04 1.25 0.00 0.00 0.00 179.25 179.67 1krx h LEU 114 N -0.49 0.00 0.01 0.00 5.85 -1.18 -2.98 115.31 116.52 1krx h LEU 114 Ca -0.05 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.66 1krx h LEU 114 Cb 0.37 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.40 1krx h LEU 114 CO 0.08 0.04 -0.03 1.62 -0.34 0.00 0.00 178.44 179.81 1krx h VAL 115 N 0.00 1.76 -0.41 1.05 3.04 0.43 -2.93 116.25 119.18 1krx h VAL 115 Ca -0.00 -2.27 -0.13 0.00 -1.01 0.00 0.00 66.70 63.29 1krx h VAL 115 Cb 0.79 3.30 -0.01 0.00 -2.01 0.00 0.00 31.29 33.36 1krx h VAL 115 CO 0.00 0.59 -0.28 -0.33 -1.01 0.00 0.00 177.57 176.55 1krx h GLU 116 N -0.93 0.88 0.00 4.17 5.08 -1.45 -2.61 114.58 119.72 1krx h GLU 116 Ca -0.01 -0.40 -0.04 0.00 -1.00 0.00 0.00 59.36 57.92 1krx h GLU 116 Cb 0.99 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.21 1krx h GLU 116 CO 0.01 1.05 -0.19 0.07 -1.00 0.00 0.00 179.01 178.94 1krx h ARG 117 N 0.75 0.00 0.06 2.33 0.11 -1.67 -1.45 114.38 114.52 1krx h ARG 117 Ca 0.09 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 60.16 1krx h ARG 117 Cb 0.84 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.92 1krx h ARG 117 CO 0.07 0.19 -0.03 0.00 0.10 0.00 0.00 179.97 180.30 1krx h ALA 118 N 1.81 -0.08 -0.10 0.08 0.00 -1.27 -0.94 119.26 118.75 1krx h ALA 118 Ca -0.00 -0.26 -0.06 0.00 0.00 0.00 0.00 54.91 54.59 1krx h ALA 118 Cb 0.45 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1krx h ALA 118 CO 0.02 -0.26 -0.19 0.82 0.00 0.00 0.00 179.25 179.65 1krx h ILE 119 N -0.66 1.19 -0.20 0.00 2.04 -1.34 -1.44 117.51 117.09 1krx h ILE 119 Ca -0.01 -0.87 -0.14 0.00 1.00 0.00 0.00 64.86 64.84 1krx h ILE 119 Cb 0.56 1.32 0.00 0.00 -0.74 0.00 0.00 36.82 37.96 1krx h ILE 119 CO 0.01 0.26 -0.43 0.28 0.00 0.00 0.00 178.15 178.27 1krx h SER 120 N 0.16 0.73 0.37 1.72 0.02 -1.27 -1.29 113.55 113.99 1krx h SER 120 Ca 0.03 -0.55 -0.09 0.00 -0.84 0.00 0.00 61.79 60.34 1krx h SER 120 Cb 0.43 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.75 1krx h SER 120 CO 0.03 1.15 -0.39 0.45 -1.14 0.00 0.00 176.83 176.93 1krx h HIS 121 N 0.35 0.04 -0.03 3.45 3.86 -0.86 -3.09 115.15 118.87 1krx h HIS 121 Ca 0.00 -0.01 -0.05 0.00 -1.16 0.00 0.00 60.37 59.15 1krx h HIS 121 Cb 1.04 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 29.50 1krx h HIS 121 CO 0.09 0.43 -0.19 1.88 0.86 0.00 0.00 177.93 180.99 1krx h TYR 122 N 0.03 0.24 -4.33 2.45 0.05 -1.20 -3.45 116.97 110.77 1krx h TYR 122 Ca 0.00 -0.11 -0.51 0.00 0.05 0.00 0.00 58.73 58.16 1krx h TYR 122 Cb 0.71 -0.03 0.08 0.00 1.01 0.00 0.00 36.73 38.49 1krx h TYR 122 CO 0.00 0.85 0.38 -0.65 -1.05 0.00 0.00 178.16 177.69 1krx s GLN 123 N -3.45 3.20 0.00 4.88 -0.21 -0.49 -5.10 119.66 118.48 1krx s GLN 123 Ca -0.16 0.92 0.00 0.00 0.02 0.00 0.00 55.36 56.14 1krx s GLN 123 Cb 0.02 -2.03 0.00 0.00 1.00 0.00 0.00 33.01 32.00 1krx s GLN 123 CO 0.73 -0.89 0.07 0.39 -2.12 0.00 0.00 175.29 173.47