#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ibm s ILE 4 N 0.00 0.10 -0.65 -0.18 -1.09 -0.25 -4.63 121.20 114.51 1ibm s ILE 4 Ca 0.00 -1.17 -0.26 0.00 -2.23 0.00 0.00 60.65 56.99 1ibm s ILE 4 Cb 0.00 -1.10 -0.06 0.00 -1.58 0.00 0.00 42.46 39.72 1ibm s ILE 4 CO 0.00 -0.82 2.17 -0.13 -1.23 0.00 0.00 174.94 174.93 1ibm s ARG 5 N 1.67 2.23 -0.31 2.79 0.52 -0.17 -2.91 118.95 122.76 1ibm s ARG 5 Ca 0.12 0.74 -0.12 0.00 -0.52 0.00 0.00 55.73 55.95 1ibm s ARG 5 Cb -0.19 -4.63 -0.03 0.00 0.52 0.00 0.00 34.95 30.62 1ibm s ARG 5 CO -0.22 -3.35 0.22 0.42 0.02 0.00 0.00 175.30 172.39 1ibm s ILE 6 N 11.42 5.27 -0.30 1.52 1.01 -1.26 -2.31 121.20 136.55 1ibm s ILE 6 Ca 0.83 -0.06 0.03 0.00 0.00 0.00 0.00 60.65 61.44 1ibm s ILE 6 Cb -0.13 -3.62 0.09 0.00 0.01 0.00 0.00 42.46 38.80 1ibm s ILE 6 CO 0.17 0.10 0.01 -0.75 0.00 0.00 0.00 174.94 174.47 1ibm s LYS 7 N 1.73 1.53 -0.23 2.79 2.20 -0.54 -2.65 119.74 124.57 1ibm s LYS 7 Ca 0.06 -1.53 -0.15 0.00 -0.36 0.00 0.00 55.97 54.00 1ibm s LYS 7 Cb -0.17 -2.88 -0.04 0.00 -1.51 0.00 0.00 37.83 33.23 1ibm s LYS 7 CO 0.11 -0.83 0.35 -0.51 -0.36 0.00 0.00 175.35 174.11 1ibm s LEU 8 N 1.12 4.12 -0.05 5.43 1.43 -1.01 -2.57 118.68 127.14 1ibm s LEU 8 Ca 0.05 0.38 -0.02 0.00 -1.03 0.00 0.00 54.13 53.51 1ibm s LEU 8 Cb -0.19 -2.41 0.03 0.00 0.03 0.00 0.00 46.19 43.65 1ibm s LEU 8 CO -0.10 -0.08 0.04 0.00 0.23 0.00 0.00 176.35 176.44 1ibm s ARG 9 N 1.47 0.15 0.26 1.70 1.70 -1.07 -1.80 118.95 121.35 1ibm s ARG 9 Ca 0.16 0.27 0.04 0.00 -0.47 0.00 0.00 55.73 55.73 1ibm s ARG 9 Cb -0.15 -0.62 -0.01 0.00 -0.57 0.00 0.00 34.95 33.59 1ibm s ARG 9 CO 0.08 -0.30 0.14 0.41 -1.08 0.00 0.00 175.30 174.55 1ibm n GLY 10 N 5.11 3.40 0.01 3.88 0.00 -1.21 -3.27 105.19 113.10 1ibm n GLY 10 Ca -0.07 -1.94 0.11 0.00 0.00 0.00 0.00 46.02 44.11 1ibm n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1ibm n PHE 11 N -0.54 0.00 -4.30 1.61 0.99 -1.26 -1.33 117.46 112.63 1ibm n PHE 11 Ca 0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.45 57.11 1ibm n PHE 11 Cb 0.42 -0.09 -0.13 0.00 -1.00 0.00 0.00 39.48 38.67 1ibm n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 1ibm s ASP 12 N -2.99 4.50 0.00 4.37 -1.08 -1.26 -4.80 116.67 115.41 1ibm s ASP 12 Ca 0.09 -0.25 0.00 0.00 -0.52 0.00 0.00 52.55 51.87 1ibm s ASP 12 Cb 0.17 -1.74 0.00 0.00 -1.46 0.00 0.00 42.92 39.89 1ibm s ASP 12 CO 0.80 0.10 0.59 0.00 0.52 0.00 0.00 175.17 177.18 1ibm n HIS 13 N 3.99 0.00 0.00 -5.34 1.44 -1.26 -2.46 115.22 111.59 1ibm n HIS 13 Ca -0.18 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.53 1ibm n HIS 13 Cb 0.52 -0.05 0.00 0.00 0.12 0.00 0.00 29.99 30.58 1ibm n HIS 13 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 1ibm n LYS 14 N -0.16 2.12 0.04 -1.40 5.02 -1.26 -4.45 118.16 118.07 1ibm n LYS 14 Ca 0.00 0.00 -0.15 0.00 -2.02 0.00 0.00 58.31 56.14 1ibm n LYS 14 Cb 0.12 -0.21 -0.14 0.00 -0.02 0.00 0.00 35.03 34.79 1ibm n LYS 14 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1ibm h THR 15 N 0.00 1.12 0.09 -0.18 1.03 -1.89 0.41 112.91 113.48 1ibm h THR 15 Ca 0.00 -2.80 -0.00 0.00 -0.01 0.00 0.00 66.41 63.59 1ibm h THR 15 Cb 0.00 2.69 0.00 0.00 -1.07 0.00 0.00 68.15 69.78 1ibm h THR 15 CO 0.00 0.79 -0.04 -0.07 -0.01 0.00 0.00 175.52 176.18 1ibm h LEU 16 N 0.05 -0.10 -1.28 0.00 3.38 -1.82 -0.95 115.31 114.59 1ibm h LEU 16 Ca -0.24 -0.37 0.34 0.00 0.09 0.00 0.00 57.88 57.70 1ibm h LEU 16 Cb 1.99 0.03 -0.12 0.00 0.09 0.00 0.00 40.66 42.65 1ibm h LEU 16 CO 0.14 0.54 0.71 0.44 0.09 0.00 0.00 178.44 180.35 1ibm h ASP 17 N -0.96 0.40 0.00 -0.43 3.32 -1.78 0.44 116.42 117.41 1ibm h ASP 17 Ca -0.01 0.13 0.00 0.00 0.02 0.00 0.00 57.03 57.17 1ibm h ASP 17 Cb 0.47 0.09 0.00 0.00 0.22 0.00 0.00 39.33 40.10 1ibm h ASP 17 CO 0.02 -0.07 0.00 0.00 -1.72 0.00 0.00 179.24 177.47 1ibm n ALA 18 N -2.44 -0.35 -1.00 3.45 0.00 0.13 -1.94 120.51 118.37 1ibm n ALA 18 Ca 0.31 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.75 1ibm n ALA 18 Cb 1.10 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.55 1ibm n ALA 18 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1ibm n SER 19 N -1.57 0.00 -0.11 0.00 2.88 0.97 -1.88 113.62 113.91 1ibm n SER 19 Ca 0.00 0.14 0.04 0.00 -1.33 0.00 0.00 58.87 57.72 1ibm n SER 19 Cb 0.00 0.00 0.08 0.00 -0.75 0.00 0.00 64.21 63.54 1ibm n SER 19 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1ibm n ALA 20 N -2.45 0.14 0.17 -1.46 0.00 0.12 0.40 120.51 117.42 1ibm n ALA 20 Ca 0.00 0.33 0.19 0.00 0.00 0.00 0.00 53.44 53.96 1ibm n ALA 20 Cb 0.00 -0.24 0.77 0.00 0.00 0.00 0.00 19.45 19.99 1ibm n ALA 20 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1ibm h GLN 21 N 0.00 0.00 0.01 0.00 4.15 -0.68 -1.48 115.11 117.10 1ibm h GLN 21 Ca 0.18 0.00 -0.00 0.00 0.77 0.00 0.00 58.65 59.60 1ibm h GLN 21 Cb 0.36 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.05 1ibm h GLN 21 CO -0.30 0.00 -0.00 0.87 -1.93 0.00 0.00 178.83 177.47 1ibm h LYS 22 N 0.00 -0.01 -0.41 1.69 1.57 0.76 -3.09 116.57 117.08 1ibm h LYS 22 Ca 0.13 0.00 0.12 0.00 -1.87 0.00 0.00 60.65 59.03 1ibm h LYS 22 Cb 0.91 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.21 1ibm h LYS 22 CO -0.00 -0.01 1.02 0.82 -0.57 0.00 0.00 179.45 180.72 1ibm h ILE 23 N -0.08 0.01 0.00 1.86 5.03 -1.46 0.53 117.51 123.40 1ibm h ILE 23 Ca -0.00 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.74 1ibm h ILE 23 Cb 0.01 0.07 0.00 0.00 -3.03 0.00 0.00 36.82 33.87 1ibm h ILE 23 CO 0.00 0.00 0.00 0.52 -0.68 0.00 0.00 178.15 177.99 1ibm n VAL 24 N -2.86 0.00 -0.32 1.67 0.31 -0.60 -3.77 118.33 112.76 1ibm n VAL 24 Ca 0.09 0.54 0.01 0.00 -0.01 0.00 0.00 64.34 64.97 1ibm n VAL 24 Cb 1.15 -1.36 0.15 0.00 -0.91 0.00 0.00 33.84 32.88 1ibm n VAL 24 CO 0.00 0.00 0.00 -0.33 -1.32 0.00 0.00 176.83 175.18 1ibm h GLU 25 N 0.00 0.97 0.00 5.55 5.08 -0.96 -2.92 114.58 122.30 1ibm h GLU 25 Ca 0.00 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1ibm h GLU 25 Cb 0.00 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.03 1ibm h GLU 25 CO 0.00 0.64 0.00 0.00 -1.00 0.00 0.00 179.01 178.65 1ibm n ALA 26 N -2.36 -0.01 0.03 3.43 0.00 0.17 -1.39 120.51 120.38 1ibm n ALA 26 Ca 0.13 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.53 1ibm n ALA 26 Cb 0.19 0.27 0.02 0.00 0.00 0.00 0.00 19.45 19.93 1ibm n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ibm n ALA 27 N -1.39 3.63 0.50 0.00 0.00 -1.23 -3.96 120.51 118.06 1ibm n ALA 27 Ca 0.00 -0.43 0.10 0.00 0.00 0.00 0.00 53.44 53.11 1ibm n ALA 27 Cb 0.00 -1.08 0.27 0.00 0.00 0.00 0.00 19.45 18.63 1ibm n ALA 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1ibm n ARG 28 N 0.74 2.21 0.00 0.00 1.74 -0.49 -3.21 116.66 117.65 1ibm n ARG 28 Ca 0.08 -1.86 0.00 0.00 -0.77 0.00 0.00 57.85 55.30 1ibm n ARG 28 Cb 0.59 -1.44 0.00 0.00 -1.02 0.00 0.00 32.46 30.58 1ibm n ARG 28 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1ibm n ARG 29 N 1.04 0.13 0.18 5.56 3.00 -1.25 -4.81 116.66 120.49 1ibm n ARG 29 Ca 0.18 0.00 0.04 0.00 -0.01 0.00 0.00 57.85 58.06 1ibm n ARG 29 Cb 0.47 -0.53 0.31 0.00 0.00 0.00 0.00 32.46 32.72 1ibm n ARG 29 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.63 178.29 1ibm h SER 30 N 0.00 0.00 0.00 0.55 4.64 -1.75 -3.46 113.55 113.52 1ibm h SER 30 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1ibm h SER 30 Cb 0.06 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.15 1ibm h SER 30 CO 0.00 0.43 0.00 0.61 -0.87 0.00 0.00 176.83 177.00 1ibm n GLY 31 N 0.11 5.36 0.00 -0.77 0.00 -1.20 -3.28 105.19 105.41 1ibm n GLY 31 Ca -0.01 -1.36 0.00 0.00 0.00 0.00 0.00 46.02 44.65 1ibm n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ibm n ALA 32 N -3.00 0.00 -0.26 4.61 0.00 -1.12 -4.87 120.51 115.88 1ibm n ALA 32 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.50 1ibm n ALA 32 Cb 0.00 0.00 0.17 0.00 0.00 0.00 0.00 19.45 19.62 1ibm n ALA 32 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1ibm n GLN 33 N 0.00 2.89 -1.37 0.00 7.27 -1.26 -4.42 117.38 120.49 1ibm n GLN 33 Ca 0.00 -2.16 0.06 0.00 0.07 0.00 0.00 57.00 54.97 1ibm n GLN 33 Cb 0.00 -1.34 -0.03 0.00 2.41 0.00 0.00 30.24 31.27 1ibm n GLN 33 CO 0.00 0.00 0.00 0.28 0.07 0.00 0.00 177.06 177.41 1ibm n VAL 34 N 0.51 -1.93 1.05 1.69 0.31 -1.26 -4.49 118.33 114.20 1ibm n VAL 34 Ca 0.13 1.14 0.02 0.00 -0.01 0.00 0.00 64.34 65.62 1ibm n VAL 34 Cb 0.48 -1.84 0.08 0.00 -0.91 0.00 0.00 33.84 31.65 1ibm n VAL 34 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1ibm n SER 35 N -3.14 1.42 -0.87 4.52 2.88 -0.29 -4.98 113.62 113.16 1ibm n SER 35 Ca -0.03 -2.10 0.03 0.00 -1.33 0.00 0.00 58.87 55.44 1ibm n SER 35 Cb 0.51 -0.32 -0.02 0.00 -0.75 0.00 0.00 64.21 63.63 1ibm n SER 35 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ibm n GLY 36 N 0.44 -3.38 3.59 0.46 0.00 -1.26 -4.71 105.19 100.34 1ibm n GLY 36 Ca 0.06 -1.10 -0.42 0.00 0.00 0.00 0.00 46.02 44.55 1ibm n GLY 36 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ibm s PRO 37 N -4.46 3.53 -0.26 1.61 0.04 -1.26 -4.36 135.00 129.84 1ibm s PRO 37 Ca 0.00 0.58 -0.10 0.00 0.04 0.00 0.00 61.00 61.52 1ibm s PRO 37 Cb 0.00 -4.02 -0.04 0.00 0.04 0.00 0.00 34.50 30.48 1ibm s PRO 37 CO 0.00 -1.64 0.14 0.42 0.04 0.00 0.00 177.00 175.96 1ibm s ILE 38 N 5.26 5.00 0.00 0.56 1.01 0.11 -4.87 121.20 128.28 1ibm s ILE 38 Ca 0.52 0.06 0.00 0.00 0.00 0.00 0.00 60.65 61.23 1ibm s ILE 38 Cb -0.10 -3.36 0.00 0.00 0.01 0.00 0.00 42.46 39.01 1ibm s ILE 38 CO 0.29 0.30 0.50 -0.81 0.00 0.00 0.00 174.94 175.23 1ibm n PRO 39 N 4.81 0.00 -0.36 2.79 -0.04 -1.26 0.61 135.00 141.55 1ibm n PRO 39 Ca -0.15 0.50 0.00 0.00 -0.04 0.00 0.00 63.50 63.81 1ibm n PRO 39 Cb 0.52 -0.89 0.00 0.00 -0.04 0.00 0.00 33.50 33.09 1ibm n PRO 39 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1ibm n LEU 40 N -1.45 -2.08 -4.37 1.53 4.77 -1.26 -2.40 117.00 111.74 1ibm n LEU 40 Ca 0.00 0.06 -0.40 0.00 -0.03 0.00 0.00 56.01 55.64 1ibm n LEU 40 Cb 0.00 -0.37 0.01 0.00 -2.33 0.00 0.00 43.42 40.73 1ibm n LEU 40 CO 0.00 -0.03 -0.24 -0.81 -1.33 0.00 0.00 177.39 174.99 1ibm n PRO 41 N -0.14 0.27 -3.50 3.23 -0.04 -1.26 -4.14 135.00 129.42 1ibm n PRO 41 Ca 0.00 0.10 -0.26 0.00 -0.04 0.00 0.00 63.50 63.30 1ibm n PRO 41 Cb 0.00 -1.30 -0.02 0.00 -0.04 0.00 0.00 33.50 32.14 1ibm n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1ibm s THR 42 N -1.71 5.12 -0.40 0.52 2.01 -1.26 -4.41 115.64 115.51 1ibm s THR 42 Ca 0.62 -0.29 0.02 0.00 0.31 0.00 0.00 61.69 62.34 1ibm s THR 42 Cb -0.55 -3.78 0.12 0.00 0.01 0.00 0.00 72.50 68.30 1ibm s THR 42 CO 0.60 -0.34 0.17 -0.13 -0.69 0.00 0.00 174.62 174.23 1ibm s ARG 43 N -3.73 1.26 0.23 4.92 0.52 -1.06 -4.99 118.95 116.10 1ibm s ARG 43 Ca 0.40 -1.81 -0.30 0.00 -0.52 0.00 0.00 55.73 53.50 1ibm s ARG 43 Cb -0.10 -2.54 -0.09 0.00 0.52 0.00 0.00 34.95 32.74 1ibm s ARG 43 CO 0.31 -1.07 1.03 0.08 0.02 0.00 0.00 175.30 175.68 1ibm s VAL 44 N 0.71 3.88 -0.25 3.52 1.01 -1.26 -3.01 120.40 125.00 1ibm s VAL 44 Ca 0.14 1.79 -0.01 0.00 0.00 0.00 0.00 61.98 63.90 1ibm s VAL 44 Cb -0.22 -4.14 0.03 0.00 0.00 0.00 0.00 36.38 32.05 1ibm s VAL 44 CO -0.08 0.39 -0.07 -0.13 0.00 0.00 0.00 175.10 175.21 1ibm s ARG 45 N -0.97 2.84 0.02 2.72 1.81 -1.23 -4.92 118.95 119.21 1ibm s ARG 45 Ca 0.45 -0.97 -0.01 0.00 -1.72 0.00 0.00 55.73 53.47 1ibm s ARG 45 Cb -0.28 -2.97 -0.04 0.00 -0.45 0.00 0.00 34.95 31.21 1ibm s ARG 45 CO 0.35 -0.39 0.18 1.03 -0.68 0.00 0.00 175.30 175.79 1ibm s ARG 46 N 1.32 3.38 -0.09 3.54 0.52 -1.26 -1.19 118.95 125.17 1ibm s ARG 46 Ca 0.00 -0.40 0.01 0.00 -0.52 0.00 0.00 55.73 54.83 1ibm s ARG 46 Cb -0.17 -3.04 0.02 0.00 0.52 0.00 0.00 34.95 32.29 1ibm s ARG 46 CO -0.05 0.64 -0.12 -0.06 0.02 0.00 0.00 175.30 175.74 1ibm s PHE 47 N -1.39 1.59 -0.30 -0.53 0.40 0.65 -4.95 117.98 113.44 1ibm s PHE 47 Ca 0.30 -0.69 -0.00 0.00 -0.60 0.00 0.00 56.93 55.94 1ibm s PHE 47 Cb -0.13 -1.20 0.06 0.00 0.51 0.00 0.00 43.02 42.27 1ibm s PHE 47 CO 0.22 -0.39 -0.01 0.99 0.70 0.00 0.00 175.22 176.73 1ibm s THR 48 N 1.03 2.72 -0.04 0.64 2.01 -1.26 -1.46 115.64 119.28 1ibm s THR 48 Ca -0.07 -1.60 0.06 0.00 0.31 0.00 0.00 61.69 60.39 1ibm s THR 48 Cb -0.15 -2.64 -0.01 0.00 0.01 0.00 0.00 72.50 69.71 1ibm s THR 48 CO -0.01 -0.18 -0.22 0.68 -0.69 0.00 0.00 174.62 174.20 1ibm s VAL 49 N 1.17 1.79 0.40 3.82 -7.23 -1.23 -5.05 120.40 114.07 1ibm s VAL 49 Ca -0.04 -0.94 -0.25 0.00 -1.81 0.00 0.00 61.98 58.94 1ibm s VAL 49 Cb -0.20 -1.51 -0.11 0.00 0.56 0.00 0.00 36.38 35.12 1ibm s VAL 49 CO -0.03 0.51 1.09 -0.38 -0.31 0.00 0.00 175.10 175.97 1ibm n ILE 50 N 2.80 2.37 0.12 -0.62 5.41 -1.26 -3.52 119.36 124.66 1ibm n ILE 50 Ca -0.17 -0.50 -0.02 0.00 1.00 0.00 0.00 62.75 63.06 1ibm n ILE 50 Cb 0.52 -1.26 0.20 0.00 -0.71 0.00 0.00 39.64 38.40 1ibm n ILE 50 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 176.55 176.46 1ibm h ARG 51 N 1.79 0.14 0.00 0.38 2.43 -1.66 -3.41 114.38 114.05 1ibm h ARG 51 Ca -0.45 -0.08 -0.48 0.00 -0.81 0.00 0.00 59.98 58.16 1ibm h ARG 51 Cb 1.32 0.01 -0.09 0.00 -0.42 0.00 0.00 29.97 30.79 1ibm h ARG 51 CO 0.58 0.62 -0.36 0.41 -1.51 0.00 0.00 179.97 179.72 1ibm n GLY 52 N 0.01 3.68 3.97 2.80 0.00 -1.26 -4.96 105.19 109.44 1ibm n GLY 52 Ca -0.02 -2.29 -0.21 0.00 0.00 0.00 0.00 46.02 43.51 1ibm n GLY 52 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ibm s PRO 53 N -3.34 2.52 0.01 1.61 0.04 -1.26 -4.89 135.00 129.69 1ibm s PRO 53 Ca 0.03 -0.81 0.00 0.00 0.04 0.00 0.00 61.00 60.26 1ibm s PRO 53 Cb 0.00 -2.49 0.00 0.00 0.04 0.00 0.00 34.50 32.05 1ibm s PRO 53 CO 0.02 -0.73 0.00 0.34 0.04 0.00 0.00 177.00 176.67 1ibm n PHE 54 N -2.35 -1.05 -2.20 0.56 7.35 -1.26 -4.78 117.46 113.74 1ibm n PHE 54 Ca 0.08 0.63 0.00 0.00 -0.76 0.00 0.00 57.45 57.40 1ibm n PHE 54 Cb 0.60 -1.56 0.00 0.00 0.35 0.00 0.00 39.48 38.87 1ibm n PHE 54 CO 0.00 0.00 0.00 0.36 -0.76 0.00 0.00 176.76 176.36 1ibm n LYS 55 N 1.92 0.00 -1.35 -4.13 2.85 -1.26 -4.88 118.16 111.32 1ibm n LYS 55 Ca 0.00 0.00 -0.12 0.00 -1.05 0.00 0.00 58.31 57.14 1ibm n LYS 55 Cb 0.00 0.00 -0.05 0.00 -0.65 0.00 0.00 35.03 34.33 1ibm n LYS 55 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1ibm n HIS 56 N 0.00 0.00 -0.01 5.58 8.25 -1.26 -4.82 115.22 122.95 1ibm n HIS 56 Ca 0.00 0.00 0.06 0.00 -0.26 0.00 0.00 57.72 57.52 1ibm n HIS 56 Cb 0.00 -2.28 0.09 0.00 1.12 0.00 0.00 29.99 28.92 1ibm n HIS 56 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 1ibm n LYS 57 N -2.46 0.01 -1.07 -0.41 2.85 -1.26 0.01 118.16 115.82 1ibm n LYS 57 Ca -0.12 0.31 -0.14 0.00 -1.05 0.00 0.00 58.31 57.31 1ibm n LYS 57 Cb 0.42 -0.79 0.23 0.00 -0.65 0.00 0.00 35.03 34.24 1ibm n LYS 57 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1ibm n ASP 58 N -1.65 3.94 0.00 -5.58 8.00 -1.26 -4.66 116.55 115.35 1ibm n ASP 58 Ca 0.05 -3.49 0.00 0.00 0.71 0.00 0.00 54.79 52.06 1ibm n ASP 58 Cb 0.42 -0.77 0.00 0.00 -0.02 0.00 0.00 41.12 40.75 1ibm n ASP 58 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1ibm n SER 59 N -0.79 0.00 0.00 -2.24 7.64 0.10 -5.02 113.62 113.31 1ibm n SER 59 Ca 0.48 0.32 0.00 0.00 1.01 0.00 0.00 58.87 60.68 1ibm n SER 59 Cb 1.46 -0.45 0.00 0.00 -1.01 0.00 0.00 64.21 64.22 1ibm n SER 59 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1ibm n ARG 60 N -2.00 0.00 -0.05 1.43 3.00 -1.23 -4.53 116.66 113.27 1ibm n ARG 60 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.84 1ibm n ARG 60 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 1ibm n ARG 60 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 1ibm n GLU 61 N 3.57 0.00 -3.94 5.56 2.13 -1.25 -2.13 120.64 124.59 1ibm n GLU 61 Ca 0.00 0.05 -0.30 0.00 0.66 0.00 0.00 57.16 57.58 1ibm n GLU 61 Cb 0.00 0.00 -0.04 0.00 0.27 0.00 0.00 31.44 31.67 1ibm n GLU 61 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1ibm s HIS 62 N -0.66 3.47 -0.03 4.31 3.76 -1.26 -3.48 115.29 121.40 1ibm s HIS 62 Ca 0.00 0.20 0.01 0.00 -0.15 0.00 0.00 55.06 55.11 1ibm s HIS 62 Cb 0.00 -1.72 0.02 0.00 1.11 0.00 0.00 32.58 31.99 1ibm s HIS 62 CO 0.00 0.57 -0.01 -0.06 -0.85 0.00 0.00 174.74 174.38 1ibm s PHE 63 N -1.56 0.40 0.00 1.40 2.99 -0.54 -4.97 117.98 115.71 1ibm s PHE 63 Ca 0.34 -0.05 0.00 0.00 0.00 0.00 0.00 56.93 57.22 1ibm s PHE 63 Cb -0.12 -0.44 0.00 0.00 0.00 0.00 0.00 43.02 42.46 1ibm s PHE 63 CO 0.27 -0.13 0.00 -0.85 -0.00 0.00 0.00 175.22 174.52 1ibm n GLU 64 N 3.98 3.46 -2.68 0.44 0.28 -1.25 0.24 120.64 125.10 1ibm n GLU 64 Ca -0.25 0.00 -0.05 0.00 -0.16 0.00 0.00 57.16 56.69 1ibm n GLU 64 Cb 0.51 0.00 0.07 0.00 1.43 0.00 0.00 31.44 33.45 1ibm n GLU 64 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 177.13 176.86 1ibm n LEU 65 N 0.00 -1.65 -4.57 -1.84 0.00 -0.33 -4.85 117.00 103.76 1ibm n LEU 65 Ca 0.00 -2.13 -0.39 0.00 0.00 0.00 0.00 56.01 53.49 1ibm n LEU 65 Cb 0.00 0.64 -0.03 0.00 0.00 0.00 0.00 43.42 44.03 1ibm n LEU 65 CO 0.00 1.67 1.92 -0.13 0.00 0.00 0.00 177.39 180.86 1ibm s ARG 66 N 0.23 2.55 -0.59 1.96 0.52 -1.26 -3.56 118.95 118.81 1ibm s ARG 66 Ca 0.27 1.61 -0.22 0.00 -0.52 0.00 0.00 55.73 56.87 1ibm s ARG 66 Cb 0.21 -4.48 0.06 0.00 0.52 0.00 0.00 34.95 31.26 1ibm s ARG 66 CO -0.12 -2.77 0.87 0.99 0.02 0.00 0.00 175.30 174.29 1ibm s THR 67 N 10.42 4.49 0.61 0.02 2.01 -1.16 -4.60 115.64 127.43 1ibm s THR 67 Ca 0.97 -0.23 -0.12 0.00 0.31 0.00 0.00 61.69 62.61 1ibm s THR 67 Cb -0.23 -4.55 -0.04 0.00 0.01 0.00 0.00 72.50 67.69 1ibm s THR 67 CO 0.29 -1.19 1.03 -1.00 -0.69 0.00 0.00 174.62 173.06 1ibm s HIS 68 N 3.63 3.47 0.08 4.92 0.09 -0.44 -2.55 115.29 124.49 1ibm s HIS 68 Ca 0.22 1.36 0.05 0.00 -0.00 0.00 0.00 55.06 56.69 1ibm s HIS 68 Cb -0.17 -2.78 -0.03 0.00 -0.00 0.00 0.00 32.58 29.60 1ibm s HIS 68 CO 0.13 -0.74 -0.13 -0.80 -0.00 0.00 0.00 174.74 173.20 1ibm s ASN 69 N -3.80 1.61 -0.18 1.40 0.01 -1.26 -3.34 114.94 109.38 1ibm s ASN 69 Ca 0.57 -0.67 -0.21 0.00 -0.71 0.00 0.00 52.86 51.83 1ibm s ASN 69 Cb -0.12 -0.03 0.06 0.00 0.41 0.00 0.00 41.25 41.57 1ibm s ASN 69 CO 0.48 -0.13 0.58 -0.13 -1.51 0.00 0.00 177.10 176.39 1ibm s ARG 70 N -2.04 0.73 0.09 -0.60 1.81 -0.74 -4.36 118.95 113.83 1ibm s ARG 70 Ca 0.00 0.68 0.08 0.00 -1.72 0.00 0.00 55.73 54.76 1ibm s ARG 70 Cb -0.08 0.35 -0.03 0.00 -0.45 0.00 0.00 34.95 34.74 1ibm s ARG 70 CO 0.02 -0.12 -0.20 -1.17 -0.68 0.00 0.00 175.30 173.15 1ibm s LEU 71 N 0.01 2.27 0.00 2.53 1.98 0.20 -2.40 118.68 123.27 1ibm s LEU 71 Ca -0.02 -0.64 0.00 0.00 -2.89 0.00 0.00 54.13 50.58 1ibm s LEU 71 Cb -0.04 -0.86 0.00 0.00 0.66 0.00 0.00 46.19 45.95 1ibm s LEU 71 CO 0.02 0.07 0.00 0.52 -1.89 0.00 0.00 176.35 175.07 1ibm n VAL 72 N 1.27 0.00 -2.25 1.68 0.31 -1.09 0.09 118.33 118.35 1ibm n VAL 72 Ca -0.19 0.00 -0.03 0.00 -0.01 0.00 0.00 64.34 64.10 1ibm n VAL 72 Cb 0.54 -0.79 -0.03 0.00 -0.91 0.00 0.00 33.84 32.64 1ibm n VAL 72 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1ibm n ASP 73 N -1.95 -2.12 -4.30 4.52 9.92 -1.21 -3.45 116.55 117.96 1ibm n ASP 73 Ca 0.00 1.08 -0.35 0.00 -0.53 0.00 0.00 54.79 54.99 1ibm n ASP 73 Cb 0.00 -4.18 -0.14 0.00 -0.64 0.00 0.00 41.12 36.17 1ibm n ASP 73 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 1ibm s ILE 74 N -0.48 3.43 0.33 0.53 1.01 -1.15 -1.14 121.20 123.73 1ibm s ILE 74 Ca -0.17 -0.59 0.05 0.00 0.00 0.00 0.00 60.65 59.93 1ibm s ILE 74 Cb 0.01 -2.63 -0.01 0.00 0.01 0.00 0.00 42.46 39.84 1ibm s ILE 74 CO 0.47 0.33 0.48 -0.63 0.00 0.00 0.00 174.94 175.59 1ibm s ILE 75 N 1.46 4.34 -0.96 2.92 1.01 -1.26 -0.94 121.20 127.78 1ibm s ILE 75 Ca 0.04 -0.90 -0.04 0.00 0.00 0.00 0.00 60.65 59.75 1ibm s ILE 75 Cb -0.15 -3.53 -0.05 0.00 0.01 0.00 0.00 42.46 38.74 1ibm s ILE 75 CO -0.02 -0.23 0.85 0.59 0.00 0.00 0.00 174.94 176.12 1ibm n ASN 76 N -1.66 -6.98 -4.76 3.58 3.02 -1.26 -3.59 115.26 103.61 1ibm n ASN 76 Ca -0.02 -0.52 -0.40 0.00 -0.03 0.00 0.00 54.58 53.61 1ibm n ASN 76 Cb 0.58 -5.20 -0.06 0.00 -0.61 0.00 0.00 39.78 34.49 1ibm n ASN 76 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1ibm s PRO 77 N -3.99 4.57 0.00 3.52 0.04 -1.26 -2.78 135.00 135.10 1ibm s PRO 77 Ca 0.32 1.17 0.00 0.00 0.04 0.00 0.00 61.00 62.53 1ibm s PRO 77 Cb -0.04 -3.30 0.00 0.00 0.04 0.00 0.00 34.50 31.19 1ibm s PRO 77 CO 0.75 0.45 0.00 0.09 0.04 0.00 0.00 177.00 178.33 1ibm n ASN 78 N 2.05 1.94 -0.01 6.66 3.02 -1.26 -5.01 115.26 122.65 1ibm n ASN 78 Ca -0.04 -0.65 -0.11 0.00 -0.03 0.00 0.00 54.58 53.76 1ibm n ASN 78 Cb 0.49 0.00 -0.14 0.00 -0.61 0.00 0.00 39.78 39.52 1ibm n ASN 78 CO 0.00 0.00 0.00 0.03 -2.62 0.00 0.00 177.26 174.67 1ibm h ARG 79 N 0.00 0.05 0.01 3.52 2.47 -1.96 -2.92 114.38 115.55 1ibm h ARG 79 Ca 0.00 -0.09 -0.19 0.00 -1.26 0.00 0.00 59.98 58.43 1ibm h ARG 79 Cb 0.00 0.03 -0.02 0.00 -1.65 0.00 0.00 29.97 28.34 1ibm h ARG 79 CO 0.00 0.67 -0.88 -0.22 0.56 0.00 0.00 179.97 180.10 1ibm h LYS 80 N 0.01 0.12 0.00 0.04 1.63 -1.97 -2.47 116.57 113.93 1ibm h LYS 80 Ca -0.28 -0.13 0.00 0.00 -0.85 0.00 0.00 60.65 59.38 1ibm h LYS 80 Cb 2.00 0.04 0.00 0.00 -0.60 0.00 0.00 32.23 33.67 1ibm h LYS 80 CO 0.09 0.92 0.00 2.41 -3.45 0.00 0.00 179.45 179.42 1ibm n THR 81 N -3.60 0.00 0.00 1.00 -1.04 -1.21 -2.25 114.28 107.19 1ibm n THR 81 Ca -0.02 1.19 0.00 0.00 -2.04 0.00 0.00 64.05 63.17 1ibm n THR 81 Cb 0.82 -2.14 0.00 0.00 -1.82 0.00 0.00 70.33 67.18 1ibm n THR 81 CO 0.00 0.00 0.00 -0.38 -0.64 0.00 0.00 175.07 174.05 1ibm n ILE 82 N -1.53 0.00 -0.07 12.58 5.41 -1.10 -1.00 119.36 133.65 1ibm n ILE 82 Ca 0.00 0.00 -0.22 0.00 1.00 0.00 0.00 62.75 63.53 1ibm n ILE 82 Cb 0.00 -0.67 -0.12 0.00 -0.71 0.00 0.00 39.64 38.14 1ibm n ILE 82 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 1ibm n GLU 83 N -0.61 0.65 -0.01 0.38 2.13 -0.93 -3.83 120.64 118.42 1ibm n GLU 83 Ca 0.00 0.36 -0.16 0.00 0.66 0.00 0.00 57.16 58.02 1ibm n GLU 83 Cb 0.00 -1.67 -0.10 0.00 0.27 0.00 0.00 31.44 29.93 1ibm n GLU 83 CO 0.00 0.00 0.00 1.96 -0.41 0.00 0.00 177.13 178.68 1ibm h GLN 84 N -0.47 0.38 -1.14 5.31 4.20 -0.75 -3.11 115.11 119.53 1ibm h GLN 84 Ca -0.45 -0.37 0.00 0.00 0.06 0.00 0.00 58.65 57.88 1ibm h GLN 84 Cb 1.70 0.10 0.00 0.00 0.30 0.00 0.00 27.48 29.57 1ibm h GLN 84 CO -0.11 1.04 0.00 1.28 -0.67 0.00 0.00 178.83 180.37 1ibm n LEU 85 N -4.30 2.89 -0.11 1.46 4.77 -1.05 -3.31 117.00 117.36 1ibm n LEU 85 Ca -0.10 -1.43 -0.15 0.00 -0.03 0.00 0.00 56.01 54.31 1ibm n LEU 85 Cb 0.61 -0.50 -0.10 0.00 -2.33 0.00 0.00 43.42 41.11 1ibm n LEU 85 CO 0.45 0.49 -1.20 0.80 -1.33 0.00 0.00 177.39 176.59 1ibm n MET 86 N 0.61 0.53 -2.98 3.23 1.56 -1.17 -4.93 117.12 113.96 1ibm n MET 86 Ca 0.00 0.13 0.00 0.00 -0.27 0.00 0.00 57.70 57.56 1ibm n MET 86 Cb 0.46 -1.42 0.00 0.00 2.15 0.00 0.00 33.22 34.40 1ibm n MET 86 CO 0.00 0.00 0.00 0.99 -0.73 0.00 0.00 175.97 176.23 1ibm s THR 87 N -2.43 -0.72 0.00 1.12 2.01 -1.21 -5.00 115.64 109.42 1ibm s THR 87 Ca -0.29 -0.15 0.00 0.00 0.31 0.00 0.00 61.69 61.56 1ibm s THR 87 Cb 0.08 0.00 0.00 0.00 0.01 0.00 0.00 72.50 72.59 1ibm s THR 87 CO 0.49 0.00 0.40 0.18 -0.69 0.00 0.00 174.62 175.00 1ibm n LEU 88 N 3.88 0.00 -4.74 4.42 4.77 -1.26 -5.05 117.00 119.02 1ibm n LEU 88 Ca 0.10 -0.59 -0.29 0.00 -0.03 0.00 0.00 56.01 55.20 1ibm n LEU 88 Cb 0.59 0.00 0.14 0.00 -2.33 0.00 0.00 43.42 41.82 1ibm n LEU 88 CO -0.04 0.47 0.68 -0.62 -1.33 0.00 0.00 177.39 176.55 1ibm s ASP 89 N -0.16 3.41 0.00 -1.43 -1.08 -1.26 -5.01 116.67 111.14 1ibm s ASP 89 Ca 0.00 1.24 0.00 0.00 -0.52 0.00 0.00 52.55 53.27 1ibm s ASP 89 Cb 0.00 -1.90 0.00 0.00 -1.46 0.00 0.00 42.92 39.56 1ibm s ASP 89 CO 0.00 -2.65 0.00 0.18 0.52 0.00 0.00 175.17 173.22 1ibm n LEU 90 N -3.86 0.00 -4.77 -1.34 4.77 -1.26 -5.13 117.00 105.41 1ibm n LEU 90 Ca 0.06 0.00 -0.37 0.00 -0.03 0.00 0.00 56.01 55.67 1ibm n LEU 90 Cb 0.57 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.66 1ibm n LEU 90 CO 0.57 0.00 0.85 -2.16 -1.33 0.00 0.00 177.39 175.32 1ibm s PRO 91 N -1.00 3.56 -0.16 3.23 0.04 -1.26 -4.99 135.00 134.43 1ibm s PRO 91 Ca 0.00 1.85 0.10 0.00 0.04 0.00 0.00 61.00 62.99 1ibm s PRO 91 Cb 0.00 -2.32 -0.16 0.00 0.04 0.00 0.00 34.50 32.06 1ibm s PRO 91 CO 0.00 -0.73 -0.01 2.41 0.04 0.00 0.00 177.00 178.71 1ibm n THR 92 N -0.72 1.02 0.23 1.26 -1.04 -1.26 -4.48 114.28 109.29 1ibm n THR 92 Ca 0.09 -0.56 0.12 0.00 -2.04 0.00 0.00 64.05 61.66 1ibm n THR 92 Cb 0.48 -0.76 0.41 0.00 -1.82 0.00 0.00 70.33 68.64 1ibm n THR 92 CO 0.00 0.00 0.00 1.23 -0.64 0.00 0.00 175.07 175.66 1ibm h GLY 93 N 2.47 0.00 -0.77 3.41 0.00 -1.95 -3.45 103.07 102.78 1ibm h GLY 93 Ca -0.40 0.00 -0.47 0.00 0.00 0.00 0.00 47.33 46.46 1ibm h GLY 93 CO -0.00 0.00 0.37 0.14 0.00 0.00 0.00 176.54 177.05 1ibm s VAL 94 N -3.47 2.36 -0.30 4.60 1.01 -1.26 -4.17 120.40 119.18 1ibm s VAL 94 Ca 0.03 0.12 -0.11 0.00 0.00 0.00 0.00 61.98 62.01 1ibm s VAL 94 Cb 0.08 -3.02 0.13 0.00 0.00 0.00 0.00 36.38 33.57 1ibm s VAL 94 CO 0.62 -0.15 0.69 -0.70 0.00 0.00 0.00 175.10 175.56 1ibm s GLU 95 N -5.42 0.57 0.24 2.72 -6.30 -1.20 -4.98 118.70 104.32 1ibm s GLU 95 Ca 0.62 1.36 0.04 0.00 -2.50 0.00 0.00 54.97 54.49 1ibm s GLU 95 Cb -0.12 0.75 -0.03 0.00 0.00 0.00 0.00 34.13 34.72 1ibm s GLU 95 CO 0.51 -0.18 0.37 0.42 0.02 0.00 0.00 175.26 176.40 1ibm s ILE 96 N 2.70 5.25 -0.21 -3.70 1.01 -1.26 -2.58 121.20 122.41 1ibm s ILE 96 Ca -0.06 -0.88 -0.09 0.00 0.00 0.00 0.00 60.65 59.62 1ibm s ILE 96 Cb -0.11 -3.84 0.09 0.00 0.01 0.00 0.00 42.46 38.61 1ibm s ILE 96 CO -0.19 -0.32 0.47 -0.70 0.00 0.00 0.00 174.94 174.20 1ibm s GLU 97 N -3.90 0.41 0.03 2.79 -6.30 -1.06 -5.03 118.70 105.63 1ibm s GLU 97 Ca 0.35 1.04 -0.04 0.00 -2.50 0.00 0.00 54.97 53.82 1ibm s GLU 97 Cb -0.09 0.29 -0.01 0.00 0.00 0.00 0.00 34.13 34.31 1ibm s GLU 97 CO 0.30 -0.21 0.06 0.42 0.02 0.00 0.00 175.26 175.85 1ibm s ILE 98 N 2.24 0.12 -0.15 -3.70 1.01 -1.26 -1.47 121.20 117.99 1ibm s ILE 98 Ca -0.05 -1.01 -0.30 0.00 0.00 0.00 0.00 60.65 59.29 1ibm s ILE 98 Cb -0.10 -0.67 0.13 0.00 0.01 0.00 0.00 42.46 41.83 1ibm s ILE 98 CO -0.14 -0.55 1.01 -0.75 0.00 0.00 0.00 174.94 174.50 1ibm s LYS 99 N -2.12 0.58 0.00 2.79 2.20 -0.98 -5.03 119.74 117.19 1ibm s LYS 99 Ca -0.09 0.07 0.17 0.00 -0.36 0.00 0.00 55.97 55.76 1ibm s LYS 99 Cb -0.04 0.27 0.13 0.00 -1.51 0.00 0.00 37.83 36.68 1ibm s LYS 99 CO -0.03 -0.20 1.03 2.41 -0.36 0.00 0.00 175.35 178.21