#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krx s PRO 2 N 0.00 4.20 -0.44 0.03 0.05 -1.26 -5.03 135.00 132.55 2krx s PRO 2 Ca 0.00 1.00 -0.16 0.00 0.05 0.00 0.00 61.00 61.89 2krx s PRO 2 Cb 0.00 -3.64 0.04 0.00 0.05 0.00 0.00 34.50 30.95 2krx s PRO 2 CO 0.00 -0.52 0.37 0.34 0.05 0.00 0.00 177.00 177.25 2krx s ASP 3 N 1.31 6.14 0.50 6.66 2.15 -1.26 -5.07 116.67 127.10 2krx s ASP 3 Ca 0.36 -1.01 -0.09 0.00 0.43 0.00 0.00 52.55 52.25 2krx s ASP 3 Cb -0.15 -2.19 -0.05 0.00 -0.30 0.00 0.00 42.92 40.23 2krx s ASP 3 CO 0.08 -0.56 0.86 -2.16 -0.17 0.00 0.00 175.17 173.21 2krx s PRO 4 N 1.80 3.65 0.14 4.34 0.04 -1.26 -5.00 135.00 138.71 2krx s PRO 4 Ca 0.06 0.47 0.22 0.00 0.04 0.00 0.00 61.00 61.79 2krx s PRO 4 Cb -0.20 -2.29 -0.09 0.00 0.04 0.00 0.00 34.50 31.96 2krx s PRO 4 CO 0.10 -0.25 0.89 1.47 0.04 0.00 0.00 177.00 179.25 2krx n LEU 5 N -2.06 0.68 0.00 -3.56 -0.00 -1.26 -4.96 117.00 105.83 2krx n LEU 5 Ca 0.03 0.27 0.00 0.00 -0.00 0.00 0.00 56.01 56.30 2krx n LEU 5 Cb 0.54 -0.02 0.00 0.00 -0.00 0.00 0.00 43.42 43.94 2krx n LEU 5 CO 0.52 -0.10 0.00 0.23 -0.00 0.00 0.00 177.39 178.04 2krx n MET 6 N -2.62 0.00 -0.01 1.47 2.81 -1.26 -4.46 117.12 113.04 2krx n MET 6 Ca -0.02 0.00 -0.12 0.00 -1.81 0.00 0.00 57.70 55.74 2krx n MET 6 Cb 0.60 0.00 -0.07 0.00 -0.71 0.00 0.00 33.22 33.03 2krx n MET 6 CO 0.00 0.00 0.00 1.88 1.51 0.00 0.00 175.97 179.36 2krx h TYR 7 N 0.00 0.11 -3.18 2.03 0.05 -2.05 -3.40 116.97 110.53 2krx h TYR 7 Ca 0.00 -0.01 -0.57 0.00 0.05 0.00 0.00 58.73 58.20 2krx h TYR 7 Cb 0.00 -0.03 -0.05 0.00 1.01 0.00 0.00 36.73 37.66 2krx h TYR 7 CO 0.00 0.32 1.10 -1.14 -1.05 0.00 0.00 178.16 177.39 2krx s GLN 8 N -5.18 3.55 0.63 4.88 2.00 -1.26 -5.00 119.66 119.29 2krx s GLN 8 Ca -0.14 1.03 -0.04 0.00 -2.00 0.00 0.00 55.36 54.21 2krx s GLN 8 Cb 0.05 -4.05 0.05 0.00 0.80 0.00 0.00 33.01 29.86 2krx s GLN 8 CO 0.68 -1.59 0.91 1.14 -0.50 0.00 0.00 175.29 175.93 2krx s GLN 9 N 5.01 2.40 0.75 1.67 0.00 -1.26 -4.92 119.66 123.31 2krx s GLN 9 Ca 0.64 -0.43 -0.04 0.00 -0.00 0.00 0.00 55.36 55.52 2krx s GLN 9 Cb -0.15 -2.30 0.16 0.00 0.00 0.00 0.00 33.01 30.71 2krx s GLN 9 CO 0.32 -0.98 1.03 -0.40 0.00 0.00 0.00 175.29 175.26 2krx n ASP 10 N -2.67 0.95 -3.95 12.60 5.68 -1.26 -4.86 116.55 123.04 2krx n ASP 10 Ca 0.08 -1.90 -0.09 0.00 -0.50 0.00 0.00 54.79 52.37 2krx n ASP 10 Cb 0.60 -0.70 -0.10 0.00 -1.14 0.00 0.00 41.12 39.77 2krx n ASP 10 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 2krx s ASN 11 N -5.03 0.20 0.11 -1.12 2.20 -1.26 -0.83 114.94 109.20 2krx s ASN 11 Ca 0.65 -0.49 0.05 0.00 -0.94 0.00 0.00 52.86 52.13 2krx s ASN 11 Cb -0.03 0.17 -0.04 0.00 -2.00 0.00 0.00 41.25 39.35 2krx s ASN 11 CO 0.44 -0.40 -0.13 -0.36 -2.94 0.00 0.00 177.10 173.70 2krx s PHE 12 N -1.99 1.30 -0.31 1.54 0.08 0.30 -4.04 117.98 114.86 2krx s PHE 12 Ca -0.11 -0.56 -0.21 0.00 0.12 0.00 0.00 56.93 56.18 2krx s PHE 12 Cb -0.05 -0.69 -0.01 0.00 -0.57 0.00 0.00 43.02 41.70 2krx s PHE 12 CO -0.02 0.10 0.67 0.14 -0.10 0.00 0.00 175.22 176.01 2krx s VAL 13 N -2.04 4.90 -0.28 -0.44 -7.23 -1.12 -1.39 120.40 112.81 2krx s VAL 13 Ca 0.06 0.94 -0.11 0.00 -1.81 0.00 0.00 61.98 61.05 2krx s VAL 13 Cb -0.05 -4.04 -0.05 0.00 0.56 0.00 0.00 36.38 32.80 2krx s VAL 13 CO 0.02 -0.17 0.20 -0.69 -0.31 0.00 0.00 175.10 174.15 2krx s VAL 14 N 2.70 5.30 -0.29 1.32 1.01 0.99 -3.31 120.40 128.13 2krx s VAL 14 Ca 0.27 0.20 -0.07 0.00 0.00 0.00 0.00 61.98 62.37 2krx s VAL 14 Cb -0.15 -3.54 -0.00 0.00 0.00 0.00 0.00 36.38 32.69 2krx s VAL 14 CO 0.12 0.25 0.09 -0.76 0.00 0.00 0.00 175.10 174.80 2krx s LEU 15 N 1.73 3.80 0.14 3.92 1.43 0.93 -2.99 118.68 127.63 2krx s LEU 15 Ca 0.08 -0.56 0.05 0.00 -1.03 0.00 0.00 54.13 52.67 2krx s LEU 15 Cb -0.16 -1.91 -0.04 0.00 0.03 0.00 0.00 46.19 44.11 2krx s LEU 15 CO 0.10 -0.16 -0.12 -0.70 0.23 0.00 0.00 176.35 175.71 2krx s GLU 16 N 1.55 1.06 0.38 1.70 2.12 -1.26 -1.29 118.70 122.96 2krx s GLU 16 Ca 0.04 -1.36 0.14 0.00 0.36 0.00 0.00 54.97 54.15 2krx s GLU 16 Cb -0.17 -0.79 0.76 0.00 0.26 0.00 0.00 34.13 34.19 2krx s GLU 16 CO 0.03 0.13 1.83 1.15 -0.54 0.00 0.00 175.26 177.86 2krx h THR 17 N 3.11 1.19 0.00 -1.70 2.02 -1.92 -3.34 112.91 112.28 2krx h THR 17 Ca -0.38 -1.27 -0.43 0.00 0.77 0.00 0.00 66.41 65.09 2krx h THR 17 Cb 1.20 1.70 -0.06 0.00 -1.74 0.00 0.00 68.15 69.24 2krx h THR 17 CO 0.57 0.36 -2.38 -3.20 0.37 0.00 0.00 175.52 171.24 2krx n ASN 18 N -4.00 1.95 -4.82 4.18 4.05 -1.26 -4.97 115.26 110.39 2krx n ASN 18 Ca -0.02 0.32 -0.35 0.00 0.45 0.00 0.00 54.58 54.98 2krx n ASN 18 Cb 0.41 -0.82 -0.06 0.00 1.23 0.00 0.00 39.78 40.54 2krx n ASN 18 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 2krx s GLN 19 N -2.49 4.23 0.82 1.20 -0.21 -1.25 -5.05 119.66 116.89 2krx s GLN 19 Ca -0.37 0.87 -0.12 0.00 0.02 0.00 0.00 55.36 55.75 2krx s GLN 19 Cb 0.13 -2.77 0.09 0.00 1.00 0.00 0.00 33.01 31.46 2krx s GLN 19 CO 0.51 0.33 1.16 -2.14 -2.12 0.00 0.00 175.29 173.04 2krx s PRO 20 N -2.20 1.67 -0.41 2.91 0.02 -1.26 -3.98 135.00 131.75 2krx s PRO 20 Ca 0.46 1.56 -0.27 0.00 0.02 0.00 0.00 61.00 62.77 2krx s PRO 20 Cb -0.15 -1.80 -0.06 0.00 0.02 0.00 0.00 34.50 32.51 2krx s PRO 20 CO 0.20 -2.15 2.26 -1.83 -0.33 0.00 0.00 177.00 175.15 2krx s GLU 21 N -4.41 2.53 0.31 5.54 -1.05 -1.26 -4.77 118.70 115.59 2krx s GLU 21 Ca 0.69 1.51 0.08 0.00 -0.15 0.00 0.00 54.97 57.09 2krx s GLU 21 Cb -0.24 -4.48 -0.06 0.00 -0.44 0.00 0.00 34.13 28.91 2krx s GLU 21 CO 0.53 -2.80 -0.07 -0.65 0.95 0.00 0.00 175.26 173.22 2krx s GLN 22 N 7.42 1.68 -0.09 -4.83 -0.21 -1.16 -4.97 119.66 117.51 2krx s GLN 22 Ca 0.94 -1.87 0.04 0.00 0.02 0.00 0.00 55.36 54.49 2krx s GLN 22 Cb -0.21 -1.39 -0.01 0.00 1.00 0.00 0.00 33.01 32.40 2krx s GLN 22 CO 0.29 0.07 -0.22 -0.59 -2.12 0.00 0.00 175.29 172.71 2krx s PHE 23 N -2.85 2.58 0.12 0.91 -0.71 -1.26 -0.00 117.98 116.77 2krx s PHE 23 Ca 0.31 -0.84 0.00 0.00 -1.04 0.00 0.00 56.93 55.36 2krx s PHE 23 Cb 0.04 -1.70 -0.04 0.00 -1.21 0.00 0.00 43.02 40.11 2krx s PHE 23 CO 0.14 -0.29 0.01 -0.48 -1.34 0.00 0.00 175.22 173.25 2krx s LEU 24 N 0.15 2.11 0.78 -1.99 0.05 -0.49 -4.94 118.68 114.36 2krx s LEU 24 Ca -0.12 -1.13 -0.11 0.00 0.05 0.00 0.00 54.13 52.82 2krx s LEU 24 Cb -0.16 0.14 0.07 0.00 -2.05 0.00 0.00 46.19 44.19 2krx s LEU 24 CO 0.06 -0.63 1.15 0.42 -0.55 0.00 0.00 176.35 176.81 2krx s THR 25 N -3.87 2.22 0.15 5.48 -4.23 -1.26 -0.54 115.64 113.59 2krx s THR 25 Ca 0.19 0.03 -0.23 0.00 -1.18 0.00 0.00 61.69 60.49 2krx s THR 25 Cb 0.07 -3.06 0.02 0.00 1.34 0.00 0.00 72.50 70.87 2krx s THR 25 CO -0.01 -0.08 1.63 0.74 -0.54 0.00 0.00 174.62 176.36 2krx h THR 26 N -0.95 0.37 -0.85 3.99 2.02 -1.32 -1.34 112.91 114.82 2krx h THR 26 Ca -0.46 0.00 0.01 0.00 0.77 0.00 0.00 66.41 66.74 2krx h THR 26 Cb 1.32 0.37 -0.04 0.00 -1.74 0.00 0.00 68.15 68.06 2krx h THR 26 CO 0.65 0.00 0.56 0.40 0.37 0.00 0.00 175.52 177.51 2krx h ILE 27 N -0.28 1.21 -0.58 3.11 1.08 -1.94 0.29 117.51 120.41 2krx h ILE 27 Ca 0.13 -0.39 -0.00 0.00 -0.39 0.00 0.00 64.86 64.20 2krx h ILE 27 Cb 0.48 -0.04 -0.03 0.00 -3.07 0.00 0.00 36.82 34.16 2krx h ILE 27 CO -0.38 0.21 0.35 -0.33 -0.69 0.00 0.00 178.15 177.31 2krx h GLU 28 N 1.14 0.78 -0.34 2.37 3.07 -1.81 -1.10 114.58 118.69 2krx h GLU 28 Ca 0.32 -0.07 -0.12 0.00 -0.50 0.00 0.00 59.36 58.99 2krx h GLU 28 Cb -0.11 -0.16 -0.01 0.00 -0.84 0.00 0.00 28.75 27.62 2krx h GLU 28 CO -0.08 0.55 -0.26 1.25 -1.40 0.00 0.00 179.01 179.08 2krx h LEU 29 N 0.78 0.71 0.36 1.33 5.85 -0.38 -2.06 115.31 121.90 2krx h LEU 29 Ca 0.21 -0.27 -0.00 0.00 0.84 0.00 0.00 57.88 58.66 2krx h LEU 29 Cb -0.03 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.78 2krx h LEU 29 CO -0.04 0.94 -0.40 -0.07 -0.34 0.00 0.00 178.44 178.54 2krx h LEU 30 N 0.60 -1.09 -1.58 2.25 3.38 0.16 0.33 115.31 119.36 2krx h LEU 30 Ca 0.08 0.10 -0.05 0.00 0.09 0.00 0.00 57.88 58.10 2krx h LEU 30 Cb 0.76 0.37 -0.01 0.00 0.09 0.00 0.00 40.66 41.87 2krx h LEU 30 CO 0.06 -0.54 -0.21 -0.33 0.09 0.00 0.00 178.44 177.51 2krx h GLU 31 N -0.79 0.00 0.03 1.13 4.39 -1.19 0.33 114.58 118.47 2krx h GLU 31 Ca -0.03 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.67 2krx h GLU 31 Cb 0.72 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.37 2krx h GLU 31 CO -0.09 0.21 -0.01 -0.22 -1.16 0.00 0.00 179.01 177.74 2krx h LYS 32 N 0.00 -0.04 -0.41 2.33 3.64 -0.98 -3.13 116.57 117.98 2krx h LYS 32 Ca -0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 2krx h LYS 32 Cb 0.39 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.20 2krx h LYS 32 CO 0.03 0.35 0.18 -0.07 -2.27 0.00 0.00 179.45 177.67 2krx h LEU 33 N -0.43 0.54 -0.63 5.20 3.38 0.25 -2.92 115.31 120.71 2krx h LEU 33 Ca -0.00 -0.14 0.12 0.00 0.09 0.00 0.00 57.88 57.94 2krx h LEU 33 Cb 0.41 -0.14 -0.09 0.00 0.09 0.00 0.00 40.66 40.93 2krx h LEU 33 CO 0.01 0.54 0.15 0.11 0.09 0.00 0.00 178.44 179.33 2krx h LYS 34 N 0.51 0.27 -0.18 1.13 1.57 -0.42 0.54 116.57 119.99 2krx h LYS 34 Ca 0.14 -0.02 -0.09 0.00 -1.87 0.00 0.00 60.65 58.81 2krx h LYS 34 Cb 0.15 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.40 2krx h LYS 34 CO -0.01 0.18 -0.25 0.78 -0.57 0.00 0.00 179.45 179.58 2krx h GLY 35 N 0.28 0.53 2.00 3.86 0.00 -1.50 -1.47 103.07 106.76 2krx h GLY 35 Ca 0.33 -0.58 0.00 0.00 0.00 0.00 0.00 47.33 47.08 2krx h GLY 35 CO -0.41 0.52 0.00 0.83 0.00 0.00 0.00 176.54 177.48 2krx h GLU 36 N 0.13 0.00 0.18 4.80 5.08 -1.24 -2.62 114.58 120.91 2krx h GLU 36 Ca 0.02 0.00 -0.26 0.00 -1.00 0.00 0.00 59.36 58.12 2krx h GLU 36 Cb 0.81 0.00 0.02 0.00 0.50 0.00 0.00 28.75 30.09 2krx h GLU 36 CO 0.06 0.00 -1.20 1.25 -1.00 0.00 0.00 179.01 178.12 2krx h LEU 37 N 0.00 0.60 -1.48 1.33 5.85 0.11 -3.19 115.31 118.53 2krx h LEU 37 Ca 0.00 -0.93 -0.04 0.00 0.84 0.00 0.00 57.88 57.75 2krx h LEU 37 Cb 0.74 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.57 2krx h LEU 37 CO 0.00 1.56 -0.19 1.05 -0.34 0.00 0.00 178.44 180.53 2krx h GLU 38 N -0.15 0.00 0.00 1.25 4.11 -1.15 -0.62 114.58 118.01 2krx h GLU 38 Ca -0.22 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.21 2krx h GLU 38 Cb 1.87 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.12 2krx h GLU 38 CO 0.18 0.19 -0.17 0.36 0.07 0.00 0.00 179.01 179.64 2krx n LYS 39 N -3.52 0.04 -2.87 1.06 -0.00 -1.00 -4.80 118.16 107.08 2krx n LYS 39 Ca -0.01 0.03 -0.38 0.00 -0.00 0.00 0.00 58.31 57.94 2krx n LYS 39 Cb 0.35 -1.54 -0.06 0.00 -0.00 0.00 0.00 35.03 33.77 2krx n LYS 39 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.40 177.82 2krx s ILE 40 N -3.02 4.26 0.38 0.58 1.09 -0.24 -5.03 121.20 119.22 2krx s ILE 40 Ca 0.12 1.80 -0.26 0.00 -1.10 0.00 0.00 60.65 61.22 2krx s ILE 40 Cb 0.18 -4.12 -0.09 0.00 -1.06 0.00 0.00 42.46 37.37 2krx s ILE 40 CO 0.59 0.36 1.18 -0.44 -0.10 0.00 0.00 174.94 176.53 2krx s SER 41 N -1.37 6.61 0.60 3.58 0.01 -1.26 -4.89 113.70 116.98 2krx s SER 41 Ca 0.43 2.38 0.38 0.00 1.31 0.00 0.00 55.95 60.45 2krx s SER 41 Cb -0.22 -2.62 1.85 0.00 0.21 0.00 0.00 66.02 65.25 2krx s SER 41 CO 0.27 -0.62 2.17 -0.26 0.41 0.00 0.00 173.24 175.20 2krx h PHE 42 N 2.82 0.00 0.00 2.43 -1.00 -1.93 0.81 116.94 120.07 2krx h PHE 42 Ca -0.49 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.29 2krx h PHE 42 Cb 1.23 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.79 2krx h PHE 42 CO 0.55 0.01 0.00 0.77 -1.61 0.00 0.00 178.31 178.03 2krx h SER 43 N 0.00 0.00 0.00 2.17 0.02 -1.99 -3.31 113.55 110.45 2krx h SER 43 Ca -0.00 0.00 -0.32 0.00 -0.84 0.00 0.00 61.79 60.63 2krx h SER 43 Cb 0.27 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.76 2krx h SER 43 CO 0.00 0.00 -2.19 -0.67 -1.14 0.00 0.00 176.83 172.83 2krx n ASP 44 N -2.63 1.29 -4.80 3.07 2.03 0.19 -4.95 116.55 110.74 2krx n ASP 44 Ca 0.03 -0.04 -0.35 0.00 0.52 0.00 0.00 54.79 54.96 2krx n ASP 44 Cb 0.39 0.52 -0.06 0.00 -0.72 0.00 0.00 41.12 41.25 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 -5.57 4.06 0.81 -2.67 0.05 -0.66 -5.01 118.68 109.69 2krx s LEU 45 Ca -0.15 1.84 -0.13 0.00 0.05 0.00 0.00 54.13 55.73 2krx s LEU 45 Cb 0.06 -4.34 0.07 0.00 -2.05 0.00 0.00 46.19 39.92 2krx s LEU 45 CO 0.63 -0.39 1.07 -0.81 -0.55 0.00 0.00 176.35 176.31 2krx n PRO 46 N -0.29 0.15 0.26 1.48 -0.04 -1.26 -4.83 135.00 130.47 2krx n PRO 46 Ca 0.06 0.12 0.10 0.00 -0.04 0.00 0.00 63.50 63.74 2krx n PRO 46 Cb 0.52 -2.33 0.70 0.00 -0.04 0.00 0.00 33.50 32.35 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 -0.92 0.00 -0.79 1.53 5.85 -1.95 -1.62 115.31 117.42 2krx h LEU 47 Ca -0.46 0.00 0.06 0.00 0.84 0.00 0.00 57.88 58.32 2krx h LEU 47 Cb 1.30 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 42.27 2krx h LEU 47 CO 0.45 0.06 0.47 -0.33 -0.34 0.00 0.00 178.44 178.75 2krx h GLU 48 N 0.00 0.84 0.00 1.25 3.07 -2.00 -1.24 114.58 116.49 2krx h GLU 48 Ca -0.00 -0.05 -0.12 0.00 -0.50 0.00 0.00 59.36 58.69 2krx h GLU 48 Cb 0.12 -0.19 -0.02 0.00 -0.84 0.00 0.00 28.75 27.82 2krx h GLU 48 CO 0.01 0.55 -0.57 -0.07 -1.40 0.00 0.00 179.01 177.54 2krx h LEU 49 N 0.86 0.00 -1.21 1.33 3.38 -1.65 -2.57 115.31 115.46 2krx h LEU 49 Ca 0.35 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 58.23 2krx h LEU 49 Cb 0.17 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 2krx h LEU 49 CO -0.17 0.57 -0.39 1.56 0.09 0.00 0.00 178.44 180.09 2krx h GLN 50 N 0.00 0.00 0.09 1.13 4.20 -1.06 -2.86 115.11 116.61 2krx h GLN 50 Ca -0.01 0.00 -0.27 0.00 0.06 0.00 0.00 58.65 58.44 2krx h GLN 50 Cb 1.21 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.98 2krx h GLN 50 CO 0.07 0.39 -1.28 0.87 -0.67 0.00 0.00 178.83 178.22 2krx h LYS 51 N 0.00 0.18 -6.22 1.46 1.57 -1.11 -3.43 116.57 109.01 2krx h LYS 51 Ca -0.00 -0.31 -0.57 0.00 -1.87 0.00 0.00 60.65 57.89 2krx h LYS 51 Cb 0.70 0.12 -0.02 0.00 0.08 0.00 0.00 32.23 33.11 2krx h LYS 51 CO 0.05 1.10 1.28 -0.51 -0.57 0.00 0.00 179.45 180.80 2krx s LEU 52 N -6.94 3.63 0.27 2.94 1.43 -0.99 -4.84 118.68 114.19 2krx s LEU 52 Ca -0.04 1.57 0.25 0.00 -1.03 0.00 0.00 54.13 54.89 2krx s LEU 52 Cb 0.08 -3.52 0.94 0.00 0.03 0.00 0.00 46.19 43.72 2krx s LEU 52 CO 0.86 -1.62 1.75 -2.24 0.23 0.00 0.00 176.35 175.33 2krx h ASP 53 N 12.69 0.00 -3.33 2.29 2.03 -1.85 -3.43 116.42 124.83 2krx h ASP 53 Ca -0.36 0.00 -0.65 0.00 -0.73 0.00 0.00 57.03 55.29 2krx h ASP 53 Cb 1.18 0.00 -0.24 0.00 -0.83 0.00 0.00 39.33 39.44 2krx h ASP 53 CO 1.00 0.00 -0.71 -0.94 -1.03 0.00 0.00 179.24 177.57 2krx s SER 54 N -4.52 4.46 0.16 4.15 1.04 -1.26 -5.02 113.70 112.72 2krx s SER 54 Ca 0.06 -0.23 -0.15 0.00 0.48 0.00 0.00 55.95 56.10 2krx s SER 54 Cb 0.10 -1.72 0.07 0.00 0.10 0.00 0.00 66.02 64.57 2krx s SER 54 CO 0.47 0.14 1.77 0.25 0.98 0.00 0.00 173.24 176.85 2krx h LEU 55 N 6.91 0.25 -0.88 2.42 5.85 -1.96 -2.38 115.31 125.52 2krx h LEU 55 Ca -0.31 0.03 0.13 0.00 0.84 0.00 0.00 57.88 58.57 2krx h LEU 55 Cb 1.19 -0.02 -0.09 0.00 0.37 0.00 0.00 40.66 42.12 2krx h LEU 55 CO 0.60 0.18 0.49 1.55 -0.34 0.00 0.00 178.44 180.92 2krx h PRO 56 N 0.37 0.72 -0.34 5.25 0.13 -1.96 -1.76 132.00 134.41 2krx h PRO 56 Ca 0.17 -0.04 -0.10 0.00 -0.87 0.00 0.00 66.00 65.16 2krx h PRO 56 Cb 0.10 -0.16 -0.02 0.00 0.13 0.00 0.00 31.00 31.06 2krx h PRO 56 CO -0.14 0.48 -0.19 0.00 -0.23 0.00 0.00 178.00 177.92 2krx h ALA 57 N 1.53 1.04 0.45 -0.56 0.00 -1.88 0.79 119.26 120.63 2krx h ALA 57 Ca 0.46 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 2krx h ALA 57 Cb 0.56 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.21 2krx h ALA 57 CO -0.31 0.58 -0.24 1.96 0.00 0.00 0.00 179.25 181.24 2krx h GLN 58 N 0.57 -0.62 -0.65 0.00 4.20 -0.84 0.02 115.11 117.79 2krx h GLN 58 Ca 0.09 0.04 -0.04 0.00 0.06 0.00 0.00 58.65 58.80 2krx h GLN 58 Cb 0.64 0.14 -0.03 0.00 0.30 0.00 0.00 27.48 28.53 2krx h GLN 58 CO 0.05 -0.41 0.25 0.00 -0.67 0.00 0.00 178.83 178.05 2krx h ALA 59 N -0.10 1.23 -0.53 3.87 0.00 -1.23 -1.98 119.26 120.51 2krx h ALA 59 Ca -0.06 -0.17 -0.05 0.00 0.00 0.00 0.00 54.91 54.64 2krx h ALA 59 Cb 0.50 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 2krx h ALA 59 CO 0.08 0.56 0.15 0.37 0.00 0.00 0.00 179.25 180.42 2krx h GLN 60 N 0.93 0.84 -0.12 0.00 5.75 -0.66 -1.72 115.11 120.13 2krx h GLN 60 Ca 0.22 -0.19 -0.09 0.00 -0.15 0.00 0.00 58.65 58.44 2krx h GLN 60 Cb 0.19 -0.12 -0.01 0.00 1.07 0.00 0.00 27.48 28.61 2krx h GLN 60 CO -0.02 0.78 -0.33 1.25 -2.65 0.00 0.00 178.83 177.85 2krx h HIS 61 N 0.74 0.28 -0.39 3.99 2.76 -0.67 0.67 115.15 122.53 2krx h HIS 61 Ca 0.17 -0.06 0.01 0.00 -2.20 0.00 0.00 60.37 58.29 2krx h HIS 61 Cb 0.30 -0.07 -0.03 0.00 1.55 0.00 0.00 27.41 29.17 2krx h HIS 61 CO 0.02 0.56 0.23 -0.07 -1.30 0.00 0.00 177.93 177.37 2krx h LEU 62 N 0.21 0.38 -1.16 0.26 3.38 -1.01 -2.16 115.31 115.23 2krx h LEU 62 Ca 0.03 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 2krx h LEU 62 Cb 0.70 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.34 2krx h LEU 62 CO 0.05 0.28 0.34 0.40 0.09 0.00 0.00 178.44 179.60 2krx h ILE 63 N 0.48 1.21 -0.92 1.22 2.04 -0.42 0.14 117.51 121.25 2krx h ILE 63 Ca 0.15 -0.55 0.02 0.00 1.00 0.00 0.00 64.86 65.49 2krx h ILE 63 Cb -0.00 0.34 -0.05 0.00 -0.74 0.00 0.00 36.82 36.36 2krx h ILE 63 CO -0.07 0.24 0.61 0.44 0.00 0.00 0.00 178.15 179.37 2krx h ASP 64 N 0.93 1.02 0.00 1.72 3.32 -0.27 -3.39 116.42 119.75 2krx h ASP 64 Ca 0.23 -0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.27 2krx h ASP 64 Cb 0.06 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.37 2krx h ASP 64 CO -0.03 0.72 0.00 1.07 -1.72 0.00 0.00 179.24 179.27 2krx n THR 65 N -4.42 0.00 0.00 0.35 5.66 -0.99 -5.10 114.28 109.79 2krx n THR 65 Ca 0.12 0.03 0.00 0.00 -3.05 0.00 0.00 64.05 61.15 2krx n THR 65 Cb 0.07 -0.88 0.00 0.00 -1.55 0.00 0.00 70.33 67.97 2krx n THR 65 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 2krx n SER 66 N -1.44 0.00 0.00 1.09 7.64 0.46 -5.00 113.62 116.37 2krx n SER 66 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 2krx n SER 66 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 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 -2.00 3.23 -0.22 0.00 2.12 -1.26 -4.56 118.70 116.01 2krx s GLU 68 Ca 0.00 -0.74 0.00 0.00 0.36 0.00 0.00 54.97 54.60 2krx s GLU 68 Cb 0.00 -3.17 0.03 0.00 0.26 0.00 0.00 34.13 31.25 2krx s GLU 68 CO 0.00 -0.31 -0.13 -1.17 -0.54 0.00 0.00 175.26 173.11 2krx s LEU 69 N 1.48 2.79 -0.34 2.70 2.96 -1.01 -4.97 118.68 122.29 2krx s LEU 69 Ca 0.04 -0.87 -0.28 0.00 -0.22 0.00 0.00 54.13 52.80 2krx s LEU 69 Cb -0.16 -1.57 0.02 0.00 0.50 0.00 0.00 46.19 44.98 2krx s LEU 69 CO -0.01 -0.08 1.03 -0.62 -1.32 0.00 0.00 176.35 175.35 2krx s ASP 70 N 1.27 6.84 0.00 3.68 -1.08 -1.26 0.01 116.67 126.13 2krx s ASP 70 Ca 0.01 0.89 0.13 0.00 -0.52 0.00 0.00 52.55 53.06 2krx s ASP 70 Cb -0.16 -2.52 0.51 0.00 -1.46 0.00 0.00 42.92 39.30 2krx s ASP 70 CO -0.08 -0.88 1.37 1.33 0.52 0.00 0.00 175.17 177.43 2krx n VAL 71 N 5.93 0.22 0.00 1.11 0.24 -0.17 -4.89 118.33 120.76 2krx n VAL 71 Ca 0.10 -0.25 0.00 0.00 -2.04 0.00 0.00 64.34 62.15 2krx n VAL 71 Cb 0.47 0.13 0.00 0.00 -1.47 0.00 0.00 33.84 32.98 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 0.92 2.77 1.17 7.63 0.00 -1.26 -4.80 105.19 111.61 2krx n GLY 72 Ca 0.11 -0.46 0.01 0.00 0.00 0.00 0.00 46.02 45.67 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 0.00 3.23 -0.61 4.61 0.00 -1.26 -4.81 120.51 121.66 2krx n ALA 73 Ca 0.00 -0.89 0.00 0.00 0.00 0.00 0.00 53.44 52.55 2krx n ALA 73 Cb 0.00 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.37 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 0.18 1.59 3.79 0.00 0.00 -1.26 -5.01 105.19 104.49 2krx n GLY 74 Ca 0.14 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.78 2krx n GLY 74 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2krx s LYS 75 N -0.07 4.24 -0.22 1.61 1.02 -1.26 -4.96 119.74 120.10 2krx s LYS 75 Ca 0.00 0.71 -0.04 0.00 0.02 0.00 0.00 55.97 56.66 2krx s LYS 75 Cb 0.00 -3.28 -0.01 0.00 -0.52 0.00 0.00 37.83 34.02 2krx s LYS 75 CO 0.00 0.52 -0.04 0.71 -0.92 0.00 0.00 175.35 175.62 2krx s TYR 76 N -0.70 2.96 -0.31 3.18 1.51 -1.26 -1.00 117.35 121.73 2krx s TYR 76 Ca 0.29 -0.87 -0.21 0.00 -1.01 0.00 0.00 57.07 55.27 2krx s TYR 76 Cb -0.19 -2.10 -0.01 0.00 -0.11 0.00 0.00 41.96 39.56 2krx s TYR 76 CO 0.18 -0.50 0.68 -1.17 -1.11 0.00 0.00 175.55 173.62 2krx s LEU 77 N 1.40 4.14 -0.00 -1.29 2.96 0.10 -4.05 118.68 121.94 2krx s LEU 77 Ca 0.05 0.46 0.04 0.00 -0.22 0.00 0.00 54.13 54.46 2krx s LEU 77 Cb -0.14 -2.89 -0.01 0.00 0.50 0.00 0.00 46.19 43.65 2krx s LEU 77 CO -0.02 -0.53 -0.14 -1.10 -1.32 0.00 0.00 176.35 173.23 2krx s GLN 78 N 2.72 1.10 -0.04 1.98 -0.21 -0.41 -2.42 119.66 122.39 2krx s GLN 78 Ca 0.27 -0.55 -0.14 0.00 0.02 0.00 0.00 55.36 54.96 2krx s GLN 78 Cb -0.15 -1.08 0.03 0.00 1.00 0.00 0.00 33.01 32.81 2krx s GLN 78 CO 0.12 0.29 0.32 1.67 -2.12 0.00 0.00 175.29 175.57 2krx s TRP 79 N -0.42 -0.22 0.03 0.91 -2.14 -1.26 -0.05 118.94 115.79 2krx s TRP 79 Ca 0.05 0.39 -0.03 0.00 2.66 0.00 0.00 56.10 59.17 2krx s TRP 79 Cb -0.06 0.10 -0.02 0.00 -3.10 0.00 0.00 33.47 30.40 2krx s TRP 79 CO -0.00 -0.35 0.04 1.52 -2.66 0.00 0.00 176.95 175.50 2krx s TYR 80 N -1.05 0.25 0.16 1.66 1.13 -1.21 -4.78 117.35 113.51 2krx s TYR 80 Ca -0.11 -0.55 -0.30 0.00 -1.41 0.00 0.00 57.07 54.70 2krx s TYR 80 Cb -0.05 -0.18 -0.07 0.00 -1.10 0.00 0.00 41.96 40.56 2krx s TYR 80 CO 0.04 -0.30 1.10 0.00 -2.51 0.00 0.00 175.55 173.87 2krx s ALA 81 N -2.28 3.36 -0.45 9.51 0.00 -1.26 -2.77 121.76 127.86 2krx s ALA 81 Ca -0.08 0.80 -0.12 0.00 0.00 0.00 0.00 51.96 52.56 2krx s ALA 81 Cb -0.03 -3.36 0.08 0.00 0.00 0.00 0.00 23.12 19.81 2krx s ALA 81 CO -0.03 -0.22 0.33 0.14 0.00 0.00 0.00 175.76 175.97 2krx s VAL 82 N -0.05 4.68 -0.09 0.00 -7.23 -1.26 -4.98 120.40 111.48 2krx s VAL 82 Ca 0.50 -1.30 -0.00 0.00 -1.81 0.00 0.00 61.98 59.37 2krx s VAL 82 Cb -0.29 -3.86 0.02 0.00 0.56 0.00 0.00 36.38 32.82 2krx s VAL 82 CO 0.34 -0.58 -0.05 -0.13 -0.31 0.00 0.00 175.10 174.37 2krx s ARG 83 N 1.51 1.14 -0.22 4.82 0.52 -1.26 -4.96 118.95 120.51 2krx s ARG 83 Ca 0.04 -0.12 0.08 0.00 -0.52 0.00 0.00 55.73 55.20 2krx s ARG 83 Cb -0.24 -1.28 -0.19 0.00 0.52 0.00 0.00 34.95 33.77 2krx s ARG 83 CO 0.04 -0.24 -0.10 1.47 0.02 0.00 0.00 175.30 176.49 2krx n LEU 84 N 4.83 1.82 0.00 2.53 -0.00 -1.26 -4.73 117.00 120.19 2krx n LEU 84 Ca -0.13 -0.08 0.00 0.00 -0.00 0.00 0.00 56.01 55.80 2krx n LEU 84 Cb 0.50 -0.33 0.00 0.00 -0.00 0.00 0.00 43.42 43.59 2krx n LEU 84 CO 0.16 0.73 0.00 -0.62 -0.00 0.00 0.00 177.39 177.66 2krx n GLU 85 N -3.01 0.00 -0.91 1.47 -0.58 -1.26 -1.22 120.64 115.13 2krx n GLU 85 Ca -0.38 0.00 -0.09 0.00 -0.42 0.00 0.00 57.16 56.27 2krx n GLU 85 Cb 1.02 0.00 0.20 0.00 -0.57 0.00 0.00 31.44 32.09 2krx n GLU 85 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 2krx n LYS 86 N 0.00 2.12 0.00 3.49 5.02 -1.26 -4.93 118.16 122.60 2krx n LYS 86 Ca 0.00 -3.12 0.00 0.00 -2.02 0.00 0.00 58.31 53.17 2krx n LYS 86 Cb 0.00 -1.94 0.00 0.00 -0.02 0.00 0.00 35.03 33.07 2krx n LYS 86 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2krx n LEU 87 N -1.04 0.00 -4.62 -0.35 4.32 -0.36 -4.83 117.00 110.12 2krx n LEU 87 Ca 0.40 0.00 -0.43 0.00 -0.02 0.00 0.00 56.01 55.96 2krx n LEU 87 Cb 1.21 0.00 -0.02 0.00 -1.62 0.00 0.00 43.42 42.99 2krx n LEU 87 CO 0.31 0.00 1.34 -0.70 -1.22 0.00 0.00 177.39 177.12 2krx s GLU 88 N 0.00 3.68 -0.33 3.23 2.12 -1.24 -4.70 118.70 121.47 2krx s GLU 88 Ca 0.00 1.42 0.08 0.00 0.36 0.00 0.00 54.97 56.83 2krx s GLU 88 Cb 0.00 -4.04 0.57 0.00 0.26 0.00 0.00 34.13 30.92 2krx s GLU 88 CO 0.00 -1.43 1.61 -2.39 -0.54 0.00 0.00 175.26 172.51 2krx n HIS 89 N 8.76 1.72 -0.01 5.30 1.44 -1.21 -4.65 115.22 126.57 2krx n HIS 89 Ca 0.19 -1.59 -0.01 0.00 -2.01 0.00 0.00 57.72 54.30 2krx n HIS 89 Cb 0.46 -0.62 0.26 0.00 0.12 0.00 0.00 29.99 30.21 2krx n HIS 89 CO 0.00 0.00 0.00 1.25 -2.81 0.00 0.00 176.34 174.78 2krx h HIS 90 N 1.19 0.57 -0.81 -1.40 6.17 -1.89 -3.11 115.15 115.88 2krx h HIS 90 Ca 0.32 -0.07 0.01 0.00 0.71 0.00 0.00 60.37 61.34 2krx h HIS 90 Cb 2.03 -0.16 -0.04 0.00 2.52 0.00 0.00 27.41 31.76 2krx h HIS 90 CO 1.17 0.60 0.53 1.12 0.71 0.00 0.00 177.93 182.06 2krx h HIS 91 N 0.51 1.02 0.00 5.26 2.07 -1.99 -3.44 115.15 118.58 2krx h HIS 91 Ca 0.10 0.02 0.00 0.00 -2.85 0.00 0.00 60.37 57.64 2krx h HIS 91 Cb 0.42 -0.34 0.00 0.00 2.57 0.00 0.00 27.41 30.06 2krx h HIS 91 CO 0.02 0.64 0.00 1.58 -3.07 0.00 0.00 177.93 177.10 2krx n HIS 92 N -4.41 0.00 -4.52 6.12 -0.00 -1.18 -4.91 115.22 106.32 2krx n HIS 92 Ca 0.09 0.00 0.03 0.00 0.46 0.00 0.00 57.72 58.30 2krx n HIS 92 Cb 0.03 0.00 -0.01 0.00 -0.12 0.00 0.00 29.99 29.89 2krx n HIS 92 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2krx n HIS 93 N 0.00 -2.22 -1.80 1.57 8.25 -1.26 -5.20 115.22 114.56 2krx n HIS 93 Ca 0.00 0.24 0.00 0.00 -0.26 0.00 0.00 57.72 57.70 2krx n HIS 93 Cb 0.00 -0.19 0.00 0.00 1.12 0.00 0.00 29.99 30.92 2krx n HIS 93 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59