#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krx h PRO 2 N 0.00 -0.00 -5.29 2.12 0.11 -2.12 -3.48 132.00 123.34 2krx h PRO 2 Ca 0.00 0.00 -0.38 0.00 0.11 0.00 0.00 66.00 65.73 2krx h PRO 2 Cb 0.00 0.00 -0.16 0.00 0.11 0.00 0.00 31.00 30.95 2krx h PRO 2 CO 0.00 -0.00 -0.74 -0.51 -0.21 0.00 0.00 178.00 176.54 2krx s ASP 3 N -3.20 1.97 0.48 -2.05 1.01 -1.26 -5.16 116.67 108.46 2krx s ASP 3 Ca -0.00 -0.91 0.00 0.00 0.71 0.00 0.00 52.55 52.35 2krx s ASP 3 Cb 0.00 -0.05 0.00 0.00 1.01 0.00 0.00 42.92 43.88 2krx s ASP 3 CO 0.00 -0.22 0.00 -2.65 0.21 0.00 0.00 175.17 172.51 2krx n PRO 4 N 0.17 -0.30 -1.55 8.23 -0.02 -1.26 -4.91 135.00 135.36 2krx n PRO 4 Ca -0.13 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 60.93 2krx n PRO 4 Cb 0.59 0.00 0.01 0.00 -0.02 0.00 0.00 33.50 34.07 2krx n PRO 4 CO 0.00 0.00 0.00 1.47 1.98 0.00 0.00 175.50 178.95 2krx n LEU 5 N 0.00 1.60 0.22 2.45 -0.00 -1.26 -4.86 117.00 115.16 2krx n LEU 5 Ca 0.00 1.01 0.06 0.00 -0.00 0.00 0.00 56.01 57.08 2krx n LEU 5 Cb 0.00 -1.26 0.51 0.00 -0.00 0.00 0.00 43.42 42.67 2krx n LEU 5 CO 0.00 -1.97 0.86 0.24 -0.00 0.00 0.00 177.39 176.52 2krx h MET 6 N 1.31 0.00 -1.76 1.47 2.86 -2.06 -2.84 114.93 113.91 2krx h MET 6 Ca -0.42 0.00 -0.37 0.00 -2.06 0.00 0.00 59.70 56.85 2krx h MET 6 Cb 1.36 0.00 -0.14 0.00 0.06 0.00 0.00 31.60 32.88 2krx h MET 6 CO 0.55 0.23 0.33 0.66 1.06 0.00 0.00 176.91 179.75 2krx n TYR 7 N -4.05 1.40 -1.31 -0.22 4.01 -1.26 -4.75 117.16 110.97 2krx n TYR 7 Ca -0.02 -1.89 -0.29 0.00 -0.16 0.00 0.00 57.90 55.53 2krx n TYR 7 Cb 0.30 -1.16 -0.07 0.00 -0.31 0.00 0.00 39.34 38.10 2krx n TYR 7 CO 0.00 0.00 0.00 0.94 -0.46 0.00 0.00 176.86 177.34 2krx n GLN 8 N 0.75 3.16 -3.49 -0.72 7.27 -1.07 -4.64 117.38 118.64 2krx n GLN 8 Ca 0.37 -1.99 -0.24 0.00 0.07 0.00 0.00 57.00 55.21 2krx n GLN 8 Cb 0.59 -2.46 -0.13 0.00 2.41 0.00 0.00 30.24 30.65 2krx n GLN 8 CO 0.00 0.00 0.00 -0.65 0.07 0.00 0.00 177.06 176.48 2krx s GLN 9 N 1.02 0.24 0.00 3.69 -0.21 -1.26 -4.82 119.66 118.32 2krx s GLN 9 Ca 0.66 -0.37 0.00 0.00 0.02 0.00 0.00 55.36 55.67 2krx s GLN 9 Cb 0.24 -0.98 0.00 0.00 1.00 0.00 0.00 33.01 33.28 2krx s GLN 9 CO -0.06 -1.01 0.00 -0.40 -2.12 0.00 0.00 175.29 171.70 2krx n ASP 10 N 5.27 0.00 -4.30 5.90 5.75 -1.26 -4.79 116.55 123.12 2krx n ASP 10 Ca -0.05 -0.70 -0.34 0.00 -0.01 0.00 0.00 54.79 53.69 2krx n ASP 10 Cb 0.44 0.00 -0.14 0.00 -1.03 0.00 0.00 41.12 40.38 2krx n ASP 10 CO 0.00 0.00 0.00 0.21 -0.11 0.00 0.00 177.20 177.30 2krx s ASN 11 N -1.00 4.02 -0.01 -1.12 2.47 -1.26 -3.17 114.94 114.86 2krx s ASN 11 Ca 0.00 -0.41 0.08 0.00 0.42 0.00 0.00 52.86 52.95 2krx s ASN 11 Cb 0.00 -1.66 -0.02 0.00 -1.45 0.00 0.00 41.25 38.12 2krx s ASN 11 CO 0.00 0.04 -0.25 -0.36 -3.72 0.00 0.00 177.10 172.81 2krx s PHE 12 N 1.07 2.26 -0.42 0.43 0.08 -0.69 -2.37 117.98 118.34 2krx s PHE 12 Ca 0.00 -0.43 -0.13 0.00 0.12 0.00 0.00 56.93 56.50 2krx s PHE 12 Cb -0.15 -1.45 0.05 0.00 -0.57 0.00 0.00 43.02 40.91 2krx s PHE 12 CO -0.02 -0.03 0.30 0.08 -0.10 0.00 0.00 175.22 175.45 2krx s VAL 13 N -0.61 4.89 -0.17 -0.44 1.01 -0.70 -2.01 120.40 122.38 2krx s VAL 13 Ca 0.10 -0.98 -0.16 0.00 0.00 0.00 0.00 61.98 60.95 2krx s VAL 13 Cb -0.10 -3.84 -0.04 0.00 0.00 0.00 0.00 36.38 32.40 2krx s VAL 13 CO -0.01 -0.42 0.38 -0.69 0.00 0.00 0.00 175.10 174.36 2krx s VAL 14 N 1.59 5.23 -0.33 2.92 1.01 -0.16 -1.67 120.40 128.99 2krx s VAL 14 Ca 0.04 0.70 0.02 0.00 0.00 0.00 0.00 61.98 62.74 2krx s VAL 14 Cb -0.21 -3.71 0.09 0.00 0.00 0.00 0.00 36.38 32.54 2krx s VAL 14 CO 0.07 0.31 0.04 -0.76 0.00 0.00 0.00 175.10 174.76 2krx s LEU 15 N 0.88 4.52 0.31 3.92 1.43 0.47 -2.27 118.68 127.94 2krx s LEU 15 Ca 0.20 -1.93 0.07 0.00 -1.03 0.00 0.00 54.13 51.44 2krx s LEU 15 Cb -0.14 -1.65 -0.03 0.00 0.03 0.00 0.00 46.19 44.40 2krx s LEU 15 CO 0.07 -0.36 0.24 -1.61 0.23 0.00 0.00 176.35 174.93 2krx s GLU 16 N 1.00 2.75 0.46 1.70 2.02 -1.07 -3.02 118.70 122.54 2krx s GLU 16 Ca 0.06 -1.24 0.25 0.00 0.02 0.00 0.00 54.97 54.05 2krx s GLU 16 Cb -0.20 -2.47 1.06 0.00 0.10 0.00 0.00 34.13 32.62 2krx s GLU 16 CO -0.06 0.20 1.89 1.15 0.02 0.00 0.00 175.26 178.45 2krx h THR 17 N 1.36 0.56 0.02 3.63 2.02 -1.94 -3.25 112.91 115.31 2krx h THR 17 Ca -0.46 -0.98 -0.13 0.00 0.77 0.00 0.00 66.41 65.62 2krx h THR 17 Cb 1.25 1.66 -0.01 0.00 -1.74 0.00 0.00 68.15 69.30 2krx h THR 17 CO 0.59 0.20 -0.69 0.78 0.37 0.00 0.00 175.52 176.77 2krx h ASN 18 N 0.00 0.07 -3.15 4.18 -0.26 -1.94 -3.45 115.58 111.03 2krx h ASN 18 Ca -0.00 -0.79 -0.51 0.00 -0.56 0.00 0.00 56.30 54.43 2krx h ASN 18 Cb 0.64 -0.02 -0.40 0.00 -1.06 0.00 0.00 38.32 37.48 2krx h ASN 18 CO 0.03 1.28 -0.76 -1.10 -1.06 0.00 0.00 177.43 175.81 2krx s GLN 19 N -2.32 0.46 0.68 0.81 1.11 -1.23 -5.14 119.66 114.03 2krx s GLN 19 Ca -0.23 -0.43 -0.06 0.00 0.01 0.00 0.00 55.36 54.65 2krx s GLN 19 Cb 0.01 -1.91 0.05 0.00 -1.01 0.00 0.00 33.01 30.15 2krx s GLN 19 CO 0.67 -0.74 0.99 -1.25 0.01 0.00 0.00 175.29 174.97 2krx s PRO 20 N 1.93 2.34 -1.43 2.91 0.04 -1.23 -2.58 135.00 136.97 2krx s PRO 20 Ca 0.02 -0.23 -0.10 0.00 0.04 0.00 0.00 61.00 60.73 2krx s PRO 20 Cb -0.17 -2.20 0.04 0.00 0.04 0.00 0.00 34.50 32.22 2krx s PRO 20 CO -0.14 -1.13 1.05 0.39 0.04 0.00 0.00 177.00 177.21 2krx n GLU 21 N -2.84 -6.52 -3.02 4.56 4.71 -1.23 -4.93 120.64 111.36 2krx n GLU 21 Ca 0.07 0.70 -0.44 0.00 -0.01 0.00 0.00 57.16 57.49 2krx n GLU 21 Cb 0.60 -5.64 -0.05 0.00 -1.01 0.00 0.00 31.44 25.34 2krx n GLU 21 CO 0.00 0.00 0.00 -1.14 0.09 0.00 0.00 177.13 176.08 2krx s GLN 22 N -6.38 3.14 -0.58 3.49 2.00 -0.96 -4.96 119.66 115.40 2krx s GLN 22 Ca 0.55 -0.87 -0.20 0.00 -2.00 0.00 0.00 55.36 52.84 2krx s GLN 22 Cb -0.26 -4.16 0.08 0.00 0.80 0.00 0.00 33.01 29.47 2krx s GLN 22 CO 0.78 -1.48 0.76 -0.06 -0.50 0.00 0.00 175.29 174.79 2krx s PHE 23 N 3.20 2.93 0.45 1.67 0.08 -1.26 -0.99 117.98 124.06 2krx s PHE 23 Ca 0.19 -0.71 0.03 0.00 0.12 0.00 0.00 56.93 56.56 2krx s PHE 23 Cb -0.19 -3.96 -0.02 0.00 -0.57 0.00 0.00 43.02 38.29 2krx s PHE 23 CO 0.11 -1.31 0.07 -0.48 -0.10 0.00 0.00 175.22 173.52 2krx s LEU 24 N 3.05 2.14 0.56 -0.37 0.05 -0.85 -4.97 118.68 118.30 2krx s LEU 24 Ca 0.16 -1.66 0.04 0.00 0.05 0.00 0.00 54.13 52.72 2krx s LEU 24 Cb -0.21 -0.40 0.06 0.00 -2.05 0.00 0.00 46.19 43.60 2krx s LEU 24 CO 0.09 -0.89 0.77 0.42 -0.55 0.00 0.00 176.35 176.20 2krx s THR 25 N -3.05 2.53 0.25 5.48 -4.23 -1.26 -1.70 115.64 113.65 2krx s THR 25 Ca 0.16 -0.80 -0.03 0.00 -1.18 0.00 0.00 61.69 59.84 2krx s THR 25 Cb 0.02 -2.72 0.22 0.00 1.34 0.00 0.00 72.50 71.36 2krx s THR 25 CO 0.09 0.00 1.76 0.74 -0.54 0.00 0.00 174.62 176.67 2krx h THR 26 N 0.10 0.73 -0.48 3.99 2.02 -1.85 -1.38 112.91 116.04 2krx h THR 26 Ca -0.38 -0.20 -0.11 0.00 0.77 0.00 0.00 66.41 66.50 2krx h THR 26 Cb 1.28 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 67.78 2krx h THR 26 CO 0.45 0.11 -0.12 0.40 0.37 0.00 0.00 175.52 176.73 2krx h ILE 27 N 0.58 1.26 -0.13 3.11 1.08 -1.92 -2.35 117.51 119.15 2krx h ILE 27 Ca 0.43 -1.24 -0.16 0.00 -0.39 0.00 0.00 64.86 63.50 2krx h ILE 27 Cb 0.59 1.02 -0.01 0.00 -3.07 0.00 0.00 36.82 35.36 2krx h ILE 27 CO -0.35 0.43 -0.61 -0.33 -0.69 0.00 0.00 178.15 176.59 2krx h GLU 28 N 0.80 0.43 -0.80 2.37 5.08 -1.75 -2.59 114.58 118.12 2krx h GLU 28 Ca 0.13 -0.30 -0.05 0.00 -1.00 0.00 0.00 59.36 58.14 2krx h GLU 28 Cb 0.65 0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.91 2krx h GLU 28 CO 0.05 0.91 0.32 1.25 -1.00 0.00 0.00 179.01 180.53 2krx h LEU 29 N 0.32 1.10 -0.15 1.33 5.85 -1.10 -2.46 115.31 120.21 2krx h LEU 29 Ca -0.01 -0.17 0.04 0.00 0.84 0.00 0.00 57.88 58.58 2krx h LEU 29 Cb 1.15 -0.29 -0.05 0.00 0.37 0.00 0.00 40.66 41.85 2krx h LEU 29 CO 0.11 0.98 -0.13 -0.07 -0.34 0.00 0.00 178.44 178.98 2krx h LEU 30 N 1.16 -0.41 -0.83 2.25 3.38 -1.18 -1.55 115.31 118.13 2krx h LEU 30 Ca 0.27 0.08 0.08 0.00 0.09 0.00 0.00 57.88 58.40 2krx h LEU 30 Cb 0.22 0.20 -0.07 0.00 0.09 0.00 0.00 40.66 41.11 2krx h LEU 30 CO -0.02 -0.17 0.49 -0.33 0.09 0.00 0.00 178.44 178.50 2krx h GLU 31 N -0.15 0.84 0.45 1.13 4.39 -1.13 0.43 114.58 120.55 2krx h GLU 31 Ca 0.10 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.72 2krx h GLU 31 Cb 0.29 -0.19 0.00 0.00 -0.10 0.00 0.00 28.75 28.75 2krx h GLU 31 CO -0.24 0.56 -0.22 0.87 -1.16 0.00 0.00 179.01 178.82 2krx h LYS 32 N 0.86 -0.59 -0.61 2.33 1.57 -1.15 -1.83 116.57 117.16 2krx h LYS 32 Ca 0.38 0.04 0.05 0.00 -1.87 0.00 0.00 60.65 59.25 2krx h LYS 32 Cb 0.27 0.13 -0.05 0.00 0.08 0.00 0.00 32.23 32.66 2krx h LYS 32 CO -0.21 -0.33 0.34 -0.07 -0.57 0.00 0.00 179.45 178.61 2krx h LEU 33 N -0.74 0.51 -0.06 2.94 3.38 -0.79 -0.43 115.31 120.12 2krx h LEU 33 Ca -0.06 0.02 0.03 0.00 0.09 0.00 0.00 57.88 57.96 2krx h LEU 33 Cb 0.53 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.17 2krx h LEU 33 CO 0.10 0.34 -0.11 0.11 0.09 0.00 0.00 178.44 178.97 2krx h LYS 34 N 0.64 -0.16 -0.20 1.13 1.57 -0.10 0.31 116.57 119.77 2krx h LYS 34 Ca 0.26 0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 59.02 2krx h LYS 34 Cb 0.13 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.47 2krx h LYS 34 CO -0.16 -0.10 0.00 0.78 -0.57 0.00 0.00 179.45 179.40 2krx h GLY 35 N -0.16 0.38 2.00 3.86 0.00 -1.03 0.79 103.07 108.90 2krx h GLY 35 Ca 0.06 -0.28 0.00 0.00 0.00 0.00 0.00 47.33 47.11 2krx h GLY 35 CO -0.16 0.26 0.00 0.83 0.00 0.00 0.00 176.54 177.47 2krx h GLU 36 N 0.11 0.00 0.13 4.80 4.39 -0.95 -2.67 114.58 120.38 2krx h GLU 36 Ca 0.06 0.00 -0.30 0.00 0.34 0.00 0.00 59.36 59.46 2krx h GLU 36 Cb 0.39 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.04 2krx h GLU 36 CO 0.01 0.00 -1.53 1.25 -1.16 0.00 0.00 179.01 177.58 2krx h LEU 37 N 0.00 0.42 -1.94 1.33 5.85 -0.09 -3.35 115.31 117.54 2krx h LEU 37 Ca 0.00 -0.87 -0.02 0.00 0.84 0.00 0.00 57.88 57.82 2krx h LEU 37 Cb 0.47 -0.14 -0.00 0.00 0.37 0.00 0.00 40.66 41.36 2krx h LEU 37 CO 0.00 1.67 -0.11 1.05 -0.34 0.00 0.00 178.44 180.72 2krx h GLU 38 N -0.20 0.00 -0.00 1.25 4.11 -0.63 0.25 114.58 119.36 2krx h GLU 38 Ca -0.32 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.11 2krx h GLU 38 Cb 1.84 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.09 2krx h GLU 38 CO 0.08 0.11 -0.06 0.36 0.07 0.00 0.00 179.01 179.57 2krx n LYS 39 N -3.60 0.12 -3.46 1.06 2.85 -1.03 -4.80 118.16 109.29 2krx n LYS 39 Ca -0.02 -0.01 -0.34 0.00 -1.05 0.00 0.00 58.31 56.89 2krx n LYS 39 Cb 0.23 -1.50 -0.05 0.00 -0.65 0.00 0.00 35.03 33.06 2krx n LYS 39 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 2krx s ILE 40 N -2.89 4.97 0.17 0.58 1.09 0.07 -5.04 121.20 120.16 2krx s ILE 40 Ca 0.17 0.55 -0.31 0.00 -1.10 0.00 0.00 60.65 59.96 2krx s ILE 40 Cb 0.19 -3.67 -0.10 0.00 -1.06 0.00 0.00 42.46 37.82 2krx s ILE 40 CO 0.53 0.16 1.54 -0.44 -0.10 0.00 0.00 174.94 176.62 2krx s SER 41 N -1.96 6.61 0.05 3.58 0.01 -1.26 -4.87 113.70 115.86 2krx s SER 41 Ca 0.39 2.60 0.16 0.00 1.31 0.00 0.00 55.95 60.41 2krx s SER 41 Cb -0.13 -2.60 0.67 0.00 0.21 0.00 0.00 66.02 64.17 2krx s SER 41 CO 0.20 -0.80 1.50 0.49 0.41 0.00 0.00 173.24 175.04 2krx n PHE 42 N 3.73 0.16 0.66 2.43 3.72 -1.26 -0.88 117.46 126.02 2krx n PHE 42 Ca 0.13 0.06 0.12 0.00 -0.05 0.00 0.00 57.45 57.71 2krx n PHE 42 Cb 0.39 -0.60 0.19 0.00 -0.94 0.00 0.00 39.48 38.51 2krx n PHE 42 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 2krx n SER 43 N -1.65 0.64 -0.11 4.37 3.41 -1.26 -4.25 113.62 114.78 2krx n SER 43 Ca 0.03 0.05 -0.16 0.00 -0.26 0.00 0.00 58.87 58.53 2krx n SER 43 Cb 0.17 0.20 -0.13 0.00 -0.26 0.00 0.00 64.21 64.19 2krx n SER 43 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 2krx n ASP 44 N -1.98 1.43 -4.70 4.04 2.03 -0.05 -4.97 116.55 112.34 2krx n ASP 44 Ca 0.04 -0.05 -0.34 0.00 0.52 0.00 0.00 54.79 54.96 2krx n ASP 44 Cb 0.42 -0.07 0.12 0.00 -0.72 0.00 0.00 41.12 40.87 2krx n ASP 44 CO 0.00 0.00 0.00 -1.48 -1.92 0.00 0.00 177.20 173.80 2krx s LEU 45 N -6.28 3.20 0.65 -2.67 0.05 -1.00 -4.93 118.68 107.71 2krx s LEU 45 Ca -0.26 2.38 -0.17 0.00 0.05 0.00 0.00 54.13 56.13 2krx s LEU 45 Cb 0.08 -4.59 -0.03 0.00 -2.05 0.00 0.00 46.19 39.60 2krx s LEU 45 CO 0.68 -2.54 0.91 -0.81 -0.55 0.00 0.00 176.35 174.04 2krx n PRO 46 N -3.09 0.71 0.12 1.48 -0.04 -1.26 -4.78 135.00 128.14 2krx n PRO 46 Ca 0.14 0.29 0.15 0.00 -0.04 0.00 0.00 63.50 64.03 2krx n PRO 46 Cb 0.50 -2.13 0.67 0.00 -0.04 0.00 0.00 33.50 32.50 2krx n PRO 46 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 2krx h LEU 47 N 0.17 0.00 -0.50 1.53 5.85 -1.97 -0.33 115.31 120.06 2krx h LEU 47 Ca -0.48 0.00 0.10 0.00 0.84 0.00 0.00 57.88 58.34 2krx h LEU 47 Cb 1.36 0.00 -0.10 0.00 0.37 0.00 0.00 40.66 42.29 2krx h LEU 47 CO 0.49 0.00 -0.18 -0.33 -0.34 0.00 0.00 178.44 178.07 2krx h GLU 48 N 0.00 -0.07 0.00 1.25 4.39 -2.00 -0.42 114.58 117.73 2krx h GLU 48 Ca 0.14 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.75 2krx h GLU 48 Cb 0.56 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.21 2krx h GLU 48 CO -0.00 -0.04 -0.42 -0.07 -1.16 0.00 0.00 179.01 177.31 2krx h LEU 49 N -0.07 0.00 -0.52 1.33 3.38 -1.40 -2.47 115.31 115.57 2krx h LEU 49 Ca 0.24 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 58.05 2krx h LEU 49 Cb 0.44 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.18 2krx h LEU 49 CO -0.55 0.42 -0.52 1.56 0.09 0.00 0.00 178.44 179.43 2krx h GLN 50 N 0.00 0.59 0.00 1.13 4.20 -0.98 -2.95 115.11 117.10 2krx h GLN 50 Ca -0.00 -0.36 -0.14 0.00 0.06 0.00 0.00 58.65 58.21 2krx h GLN 50 Cb 1.00 0.04 -0.02 0.00 0.30 0.00 0.00 27.48 28.80 2krx h GLN 50 CO 0.05 0.97 -0.65 0.87 -0.67 0.00 0.00 178.83 179.41 2krx h LYS 51 N 0.46 0.00 -6.42 1.46 1.57 -0.92 -3.43 116.57 109.28 2krx h LYS 51 Ca 0.01 0.00 -0.54 0.00 -1.87 0.00 0.00 60.65 58.26 2krx h LYS 51 Cb 1.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.38 2krx h LYS 51 CO 0.10 0.65 0.78 -0.51 -0.57 0.00 0.00 179.45 179.90 2krx s LEU 52 N -7.19 4.33 0.34 2.94 1.43 -0.95 -4.91 118.68 114.68 2krx s LEU 52 Ca -0.00 2.16 0.23 0.00 -1.03 0.00 0.00 54.13 55.49 2krx s LEU 52 Cb 0.11 -3.57 0.34 0.00 0.03 0.00 0.00 46.19 43.11 2krx s LEU 52 CO 0.76 -0.68 1.51 -2.24 0.23 0.00 0.00 176.35 175.92 2krx h ASP 53 N 7.50 0.00 -4.03 2.29 2.03 -1.84 -3.45 116.42 118.92 2krx h ASP 53 Ca -0.39 -0.01 -0.69 0.00 -0.73 0.00 0.00 57.03 55.21 2krx h ASP 53 Cb 1.19 0.00 -0.30 0.00 -0.83 0.00 0.00 39.33 39.39 2krx h ASP 53 CO 0.89 0.01 -0.86 -0.44 -1.03 0.00 0.00 179.24 177.80 2krx s SER 54 N -5.67 3.28 0.12 4.15 0.01 -1.26 -5.04 113.70 109.29 2krx s SER 54 Ca 0.06 -0.45 -0.20 0.00 1.31 0.00 0.00 55.95 56.67 2krx s SER 54 Cb 0.08 -0.85 -0.07 0.00 0.21 0.00 0.00 66.02 65.39 2krx s SER 54 CO 0.69 0.26 1.76 0.25 0.41 0.00 0.00 173.24 176.60 2krx h LEU 55 N 5.95 0.11 -1.35 2.44 5.85 -1.95 -1.59 115.31 124.76 2krx h LEU 55 Ca -0.35 0.01 0.11 0.00 0.84 0.00 0.00 57.88 58.50 2krx h LEU 55 Cb 1.17 -0.01 -0.06 0.00 0.37 0.00 0.00 40.66 42.13 2krx h LEU 55 CO 0.48 0.09 0.53 1.55 -0.34 0.00 0.00 178.44 180.75 2krx h PRO 56 N 0.17 0.68 -0.43 5.25 0.13 -1.97 -1.24 132.00 134.58 2krx h PRO 56 Ca 0.07 -0.04 -0.08 0.00 -0.87 0.00 0.00 66.00 65.08 2krx h PRO 56 Cb 0.02 -0.15 -0.02 0.00 0.13 0.00 0.00 31.00 30.98 2krx h PRO 56 CO -0.05 0.45 -0.06 0.00 -0.23 0.00 0.00 178.00 178.10 2krx h ALA 57 N 1.60 1.08 0.10 -0.56 0.00 -1.82 0.18 119.26 119.84 2krx h ALA 57 Ca 0.39 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 2krx h ALA 57 Cb 0.55 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.17 2krx h ALA 57 CO -0.16 0.57 -0.05 1.96 0.00 0.00 0.00 179.25 181.58 2krx h GLN 58 N 0.69 -0.13 -0.34 0.00 4.20 -0.30 0.44 115.11 119.67 2krx h GLN 58 Ca 0.13 0.01 -0.07 0.00 0.06 0.00 0.00 58.65 58.78 2krx h GLN 58 Cb 0.51 0.03 -0.02 0.00 0.30 0.00 0.00 27.48 28.31 2krx h GLN 58 CO 0.03 -0.05 -0.08 0.00 -0.67 0.00 0.00 178.83 178.05 2krx h ALA 59 N 0.72 1.23 -0.40 3.87 0.00 -1.20 -2.11 119.26 121.37 2krx h ALA 59 Ca -0.01 -0.26 -0.11 0.00 0.00 0.00 0.00 54.91 54.52 2krx h ALA 59 Cb 0.14 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 2krx h ALA 59 CO 0.02 0.50 -0.21 0.37 0.00 0.00 0.00 179.25 179.94 2krx h GLN 60 N 0.53 0.79 0.00 0.00 5.75 -0.36 -2.48 115.11 119.34 2krx h GLN 60 Ca 0.10 -0.31 -0.08 0.00 -0.15 0.00 0.00 58.65 58.21 2krx h GLN 60 Cb 0.46 -0.04 -0.01 0.00 1.07 0.00 0.00 27.48 28.96 2krx h GLN 60 CO 0.02 0.93 -0.38 1.25 -2.65 0.00 0.00 178.83 178.01 2krx h HIS 61 N 0.69 0.00 0.47 3.99 2.76 -0.59 0.22 115.15 122.70 2krx h HIS 61 Ca 0.10 0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.25 2krx h HIS 61 Cb 0.72 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.68 2krx h HIS 61 CO 0.04 0.38 -0.24 -0.07 -1.30 0.00 0.00 177.93 176.73 2krx h LEU 62 N 0.00 -0.59 -1.03 0.26 3.38 -0.95 -2.13 115.31 114.24 2krx h LEU 62 Ca -0.00 0.03 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 2krx h LEU 62 Cb 0.84 0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.72 2krx h LEU 62 CO 0.05 -0.41 0.20 0.40 0.09 0.00 0.00 178.44 178.77 2krx h ILE 63 N -0.66 1.23 -0.49 1.22 2.04 -1.26 0.37 117.51 119.95 2krx h ILE 63 Ca -0.06 -0.76 0.09 0.00 1.00 0.00 0.00 64.86 65.14 2krx h ILE 63 Cb 0.52 0.55 -0.08 0.00 -0.74 0.00 0.00 36.82 37.07 2krx h ILE 63 CO 0.09 0.29 0.00 -0.78 0.00 0.00 0.00 178.15 177.76 2krx h ASP 64 N 0.87 -0.20 0.00 1.72 3.58 -0.32 -3.38 116.42 118.69 2krx h ASP 64 Ca 0.20 0.12 0.00 0.00 0.42 0.00 0.00 57.03 57.77 2krx h ASP 64 Cb 0.23 0.20 0.00 0.00 1.72 0.00 0.00 39.33 41.49 2krx h ASP 64 CO -0.01 -0.07 0.00 0.35 -2.88 0.00 0.00 179.24 176.63 2krx n THR 65 N -5.22 0.00 0.00 2.25 -2.24 -0.82 -5.07 114.28 103.17 2krx n THR 65 Ca 0.05 0.27 0.00 0.00 -2.27 0.00 0.00 64.05 62.10 2krx n THR 65 Cb 0.27 -1.23 0.00 0.00 -2.10 0.00 0.00 70.33 67.26 2krx n THR 65 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2krx n SER 66 N -2.20 0.00 -3.66 3.42 7.64 0.13 -5.07 113.62 113.88 2krx n SER 66 Ca 0.00 0.00 -0.07 0.00 1.01 0.00 0.00 58.87 59.81 2krx n SER 66 Cb 0.00 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.12 2krx n SER 66 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2krx s GLU 68 N 2.30 4.29 -0.14 0.00 2.02 -1.26 -5.00 118.70 120.91 2krx s GLU 68 Ca -0.06 0.33 0.01 0.00 0.02 0.00 0.00 54.97 55.28 2krx s GLU 68 Cb -0.10 -3.45 -0.00 0.00 0.10 0.00 0.00 34.13 30.67 2krx s GLU 68 CO -0.15 0.13 -0.17 -1.17 0.02 0.00 0.00 175.26 173.92 2krx s LEU 69 N 0.73 2.41 -0.33 1.80 2.96 -1.24 -5.03 118.68 119.98 2krx s LEU 69 Ca 0.23 -0.47 -0.28 0.00 -0.22 0.00 0.00 54.13 53.39 2krx s LEU 69 Cb -0.15 -1.53 0.01 0.00 0.50 0.00 0.00 46.19 45.03 2krx s LEU 69 CO 0.08 0.12 1.01 -0.62 -1.32 0.00 0.00 176.35 175.62 2krx s ASP 70 N 0.62 6.83 -0.33 3.68 -1.08 -1.26 -1.27 116.67 123.86 2krx s ASP 70 Ca -0.09 0.88 0.09 0.00 -0.52 0.00 0.00 52.55 52.90 2krx s ASP 70 Cb -0.16 -2.51 0.59 0.00 -1.46 0.00 0.00 42.92 39.38 2krx s ASP 70 CO 0.03 -0.85 1.63 1.33 0.52 0.00 0.00 175.17 177.83 2krx n VAL 71 N 5.88 2.76 0.00 1.11 0.24 -1.04 -4.97 118.33 122.31 2krx n VAL 71 Ca 0.10 -2.27 0.00 0.00 -2.04 0.00 0.00 64.34 60.13 2krx n VAL 71 Cb 0.47 -0.36 0.00 0.00 -1.47 0.00 0.00 33.84 32.49 2krx n VAL 71 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2krx n GLY 72 N -0.93 -1.66 3.24 7.63 0.00 -1.25 -4.85 105.19 107.37 2krx n GLY 72 Ca 0.40 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.88 2krx n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2krx n ALA 73 N -2.10 0.00 -0.81 4.61 0.00 -1.26 -1.39 120.51 119.56 2krx n ALA 73 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2krx n ALA 73 Cb 0.00 -1.03 0.00 0.00 0.00 0.00 0.00 19.45 18.42 2krx n ALA 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2krx n GLY 74 N -0.76 0.75 3.87 0.00 0.00 -1.26 -5.04 105.19 102.74 2krx n GLY 74 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 2krx n GLY 74 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2krx s LYS 75 N -0.19 3.63 -0.09 1.61 -2.85 -0.48 -5.02 119.74 116.34 2krx s LYS 75 Ca 0.00 0.07 -0.02 0.00 -1.00 0.00 0.00 55.97 55.01 2krx s LYS 75 Cb 0.00 -3.18 -0.03 0.00 -2.06 0.00 0.00 37.83 32.56 2krx s LYS 75 CO 0.00 0.73 -0.00 0.71 0.10 0.00 0.00 175.35 176.89 2krx s TYR 76 N -1.09 3.15 -0.39 1.78 1.51 -1.26 -2.49 117.35 118.55 2krx s TYR 76 Ca 0.20 0.15 -0.19 0.00 -1.01 0.00 0.00 57.07 56.22 2krx s TYR 76 Cb -0.14 -1.81 0.01 0.00 -0.11 0.00 0.00 41.96 39.91 2krx s TYR 76 CO 0.09 0.42 0.54 -1.17 -1.11 0.00 0.00 175.55 174.32 2krx s LEU 77 N -0.74 4.49 -0.02 -1.29 2.96 -0.40 -4.30 118.68 119.37 2krx s LEU 77 Ca 0.12 -0.24 0.06 0.00 -0.22 0.00 0.00 54.13 53.84 2krx s LEU 77 Cb -0.12 -2.59 -0.01 0.00 0.50 0.00 0.00 46.19 43.97 2krx s LEU 77 CO 0.02 -0.59 -0.19 -1.58 -1.32 0.00 0.00 176.35 172.69 2krx s GLN 78 N 2.47 1.61 -0.06 1.98 2.00 -1.17 -3.67 119.66 122.82 2krx s GLN 78 Ca 0.19 -0.68 -0.06 0.00 -2.00 0.00 0.00 55.36 52.81 2krx s GLN 78 Cb -0.15 -1.52 0.02 0.00 0.80 0.00 0.00 33.01 32.15 2krx s GLN 78 CO 0.15 0.39 0.17 1.67 -0.50 0.00 0.00 175.29 177.16 2krx s TRP 79 N -0.37 -0.18 -0.07 1.67 -2.14 -1.26 -0.40 118.94 116.19 2krx s TRP 79 Ca 0.05 0.45 0.04 0.00 2.66 0.00 0.00 56.10 59.31 2krx s TRP 79 Cb -0.08 0.06 -0.02 0.00 -3.10 0.00 0.00 33.47 30.33 2krx s TRP 79 CO -0.00 -0.09 -0.19 0.71 -2.66 0.00 0.00 176.95 174.72 2krx s TYR 80 N 0.13 2.60 -0.43 1.66 2.02 -0.67 -4.96 117.35 117.70 2krx s TYR 80 Ca -0.00 -0.53 -0.26 0.00 -0.37 0.00 0.00 57.07 55.90 2krx s TYR 80 Cb -0.02 -1.66 0.02 0.00 -0.40 0.00 0.00 41.96 39.91 2krx s TYR 80 CO -0.00 -0.09 0.96 0.00 -1.57 0.00 0.00 175.55 174.84 2krx s ALA 81 N -0.22 3.28 -0.20 3.71 0.00 -1.26 -1.73 121.76 125.33 2krx s ALA 81 Ca -0.01 -0.64 -0.02 0.00 0.00 0.00 0.00 51.96 51.30 2krx s ALA 81 Cb -0.13 -3.65 0.06 0.00 0.00 0.00 0.00 23.12 19.40 2krx s ALA 81 CO 0.03 -1.94 0.02 0.14 0.00 0.00 0.00 175.76 174.00 2krx s VAL 82 N 3.77 0.75 0.13 0.00 -7.23 -1.00 -5.03 120.40 111.79 2krx s VAL 82 Ca 0.39 -0.71 0.05 0.00 -1.81 0.00 0.00 61.98 59.90 2krx s VAL 82 Cb -0.10 -1.21 -0.04 0.00 0.56 0.00 0.00 36.38 35.59 2krx s VAL 82 CO 0.25 -0.19 -0.12 -0.13 -0.31 0.00 0.00 175.10 174.60 2krx s ARG 83 N 1.75 1.02 -0.27 4.82 3.00 -1.26 -4.41 118.95 123.59 2krx s ARG 83 Ca -0.02 -1.29 -0.00 0.00 0.00 0.00 0.00 55.73 54.42 2krx s ARG 83 Cb -0.17 -0.79 0.00 0.00 0.00 0.00 0.00 34.95 33.99 2krx s ARG 83 CO -0.08 0.14 0.01 -0.11 0.00 0.00 0.00 175.30 175.26 2krx n LEU 84 N 0.33 -7.35 -4.34 2.53 7.94 -1.26 -5.08 117.00 109.77 2krx n LEU 84 Ca -0.14 1.31 -0.19 0.00 -1.11 0.00 0.00 56.01 55.88 2krx n LEU 84 Cb 0.58 -3.11 -0.10 0.00 0.53 0.00 0.00 43.42 41.32 2krx n LEU 84 CO 0.29 -2.91 -0.45 -0.70 -1.11 0.00 0.00 177.39 172.50 2krx s GLU 85 N -1.44 1.32 -0.43 1.96 2.56 -1.26 -5.07 118.70 116.34 2krx s GLU 85 Ca -0.01 -1.55 -0.27 0.00 0.00 0.00 0.00 54.97 53.14 2krx s GLU 85 Cb 0.00 -1.16 -0.05 0.00 2.00 0.00 0.00 34.13 34.92 2krx s GLU 85 CO 0.70 0.20 2.19 0.15 -0.56 0.00 0.00 175.26 177.95 2krx s LYS 86 N -3.46 2.58 -0.55 4.30 1.02 -1.26 -4.89 119.74 117.48 2krx s LYS 86 Ca 0.21 1.42 0.04 0.00 0.02 0.00 0.00 55.97 57.65 2krx s LYS 86 Cb -0.02 -4.45 0.15 0.00 -0.52 0.00 0.00 37.83 32.99 2krx s LYS 86 CO 0.07 -2.74 0.36 -1.17 -0.92 0.00 0.00 175.35 170.95 2krx s LEU 87 N 10.11 3.50 -0.28 3.17 2.96 -1.26 -5.06 118.68 131.82 2krx s LEU 87 Ca 0.91 -3.25 0.01 0.00 -0.22 0.00 0.00 54.13 51.58 2krx s LEU 87 Cb -0.21 -1.24 0.05 0.00 0.50 0.00 0.00 46.19 45.30 2krx s LEU 87 CO 0.28 -0.17 -0.06 -1.83 -1.32 0.00 0.00 176.35 173.25 2krx s GLU 88 N -0.50 2.35 -0.46 1.98 -1.05 -1.26 -5.08 118.70 114.67 2krx s GLU 88 Ca 0.23 -1.30 -0.20 0.00 -0.15 0.00 0.00 54.97 53.55 2krx s GLU 88 Cb -0.11 -3.03 0.03 0.00 -0.44 0.00 0.00 34.13 30.58 2krx s GLU 88 CO -0.10 -0.59 0.66 -1.58 0.95 0.00 0.00 175.26 174.59 2krx s HIS 89 N 1.18 3.04 0.00 4.83 2.46 -1.26 -5.04 115.29 120.50 2krx s HIS 89 Ca -0.07 -0.18 0.00 0.00 0.47 0.00 0.00 55.06 55.28 2krx s HIS 89 Cb -0.20 -3.44 0.00 0.00 -0.13 0.00 0.00 32.58 28.81 2krx s HIS 89 CO -0.03 -0.95 0.00 0.72 -2.47 0.00 0.00 174.74 172.01 2krx n HIS 90 N 6.32 0.00 -1.13 3.88 8.25 -1.26 -4.64 115.22 126.64 2krx n HIS 90 Ca -0.03 0.00 -0.04 0.00 -0.26 0.00 0.00 57.72 57.39 2krx n HIS 90 Cb 0.47 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.56 2krx n HIS 90 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2krx n HIS 91 N 0.00 0.00 -0.05 4.41 8.25 -1.26 -4.85 115.22 121.71 2krx n HIS 91 Ca 0.00 0.00 -0.14 0.00 -0.26 0.00 0.00 57.72 57.32 2krx n HIS 91 Cb 0.00 -1.59 -0.07 0.00 1.12 0.00 0.00 29.99 29.45 2krx n HIS 91 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2krx h HIS 92 N 0.00 0.60 0.00 4.41 6.17 -2.04 -3.41 115.15 120.88 2krx h HIS 92 Ca -0.09 -0.21 0.00 0.00 0.71 0.00 0.00 60.37 60.77 2krx h HIS 92 Cb 0.68 -0.11 0.00 0.00 2.52 0.00 0.00 27.41 30.50 2krx h HIS 92 CO 0.37 0.93 -0.11 0.72 0.71 0.00 0.00 177.93 180.54 2krx n HIS 93 N -4.38 0.00 -1.70 5.26 8.25 -1.26 -5.31 115.22 116.08 2krx n HIS 93 Ca -0.06 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.40 2krx n HIS 93 Cb 0.47 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.58 2krx n HIS 93 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59