#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a4p s SER 2 N 0.00 2.00 0.17 2.55 1.04 -1.26 -4.82 113.70 113.38 1a4p s SER 2 Ca 0.00 0.45 -0.11 0.00 0.48 0.00 0.00 55.95 56.78 1a4p s SER 2 Cb 0.00 -0.60 0.06 0.00 0.10 0.00 0.00 66.02 65.58 1a4p s SER 2 CO 0.00 -3.44 1.66 1.56 0.98 0.00 0.00 173.24 174.00 1a4p h GLN 3 N -2.12 0.97 -0.50 4.02 1.08 -2.05 -2.23 115.11 114.28 1a4p h GLN 3 Ca -0.45 -0.26 -0.11 0.00 -1.45 0.00 0.00 58.65 56.39 1a4p h GLN 3 Cb 1.26 -0.11 -0.02 0.00 -0.05 0.00 0.00 27.48 28.56 1a4p h GLN 3 CO 0.36 0.92 -0.12 0.52 -0.95 0.00 0.00 178.83 179.57 1a4p h MET 4 N 0.87 0.93 -0.44 1.46 2.86 -1.99 -2.05 114.93 116.56 1a4p h MET 4 Ca 0.18 -0.33 -0.01 0.00 -2.06 0.00 0.00 59.70 57.48 1a4p h MET 4 Cb 0.42 -0.06 -0.02 0.00 0.06 0.00 0.00 31.60 31.99 1a4p h MET 4 CO 0.01 0.99 0.23 0.93 1.06 0.00 0.00 176.91 180.13 1a4p h GLU 5 N 0.83 0.63 -0.45 1.72 5.08 -1.85 -0.28 114.58 120.26 1a4p h GLU 5 Ca 0.13 -0.08 0.02 0.00 -1.00 0.00 0.00 59.36 58.43 1a4p h GLU 5 Cb 0.65 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.75 1a4p h GLU 5 CO 0.05 0.52 0.26 0.45 -1.00 0.00 0.00 179.01 179.28 1a4p h HIS 6 N 0.58 0.48 -0.23 4.33 3.86 -1.37 -1.09 115.15 121.70 1a4p h HIS 6 Ca 0.15 0.02 -0.01 0.00 -1.16 0.00 0.00 60.37 59.38 1a4p h HIS 6 Cb 0.08 -0.15 -0.01 0.00 1.06 0.00 0.00 27.41 28.39 1a4p h HIS 6 CO -0.02 0.27 0.12 0.00 0.86 0.00 0.00 177.93 179.17 1a4p h ALA 7 N 1.21 0.29 -0.83 2.45 0.00 -0.79 -1.15 119.26 120.43 1a4p h ALA 7 Ca 0.18 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 1a4p h ALA 7 Cb 0.03 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 1a4p h ALA 7 CO -0.09 -0.17 0.44 0.52 0.00 0.00 0.00 179.25 179.95 1a4p h MET 8 N 0.26 1.17 -0.08 0.00 2.07 -0.76 -2.30 114.93 115.29 1a4p h MET 8 Ca 0.08 -0.14 -0.00 0.00 -2.07 0.00 0.00 59.70 57.57 1a4p h MET 8 Cb 0.07 -0.23 -0.00 0.00 -1.87 0.00 0.00 31.60 29.57 1a4p h MET 8 CO -0.01 0.86 0.05 1.49 1.07 0.00 0.00 176.91 180.37 1a4p h GLU 9 N 1.17 0.10 0.00 1.72 4.81 -0.97 -1.71 114.58 119.70 1a4p h GLU 9 Ca 0.29 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.48 1a4p h GLU 9 Cb 0.04 -0.02 -0.00 0.00 0.63 0.00 0.00 28.75 29.40 1a4p h GLU 9 CO -0.05 0.11 -0.14 0.00 -0.73 0.00 0.00 179.01 178.20 1a4p h THR 10 N 0.07 0.83 -0.04 0.32 1.03 -0.91 0.56 112.91 114.78 1a4p h THR 10 Ca 0.03 -0.53 -0.22 0.00 -0.01 0.00 0.00 66.41 65.68 1a4p h THR 10 Cb 0.03 1.31 0.00 0.00 -1.07 0.00 0.00 68.15 68.42 1a4p h THR 10 CO -0.01 0.14 -0.87 0.24 -0.01 0.00 0.00 175.52 175.01 1a4p h MET 11 N 0.00 0.47 0.26 0.00 2.86 -0.84 -2.07 114.93 115.61 1a4p h MET 11 Ca -0.00 -0.45 -0.01 0.00 -2.06 0.00 0.00 59.70 57.17 1a4p h MET 11 Cb 0.30 0.12 0.00 0.00 0.06 0.00 0.00 31.60 32.08 1a4p h MET 11 CO 0.02 1.10 -0.12 0.52 1.06 0.00 0.00 176.91 179.48 1a4p h MET 12 N 0.29 -0.34 -0.91 1.72 2.07 -0.73 -2.29 114.93 114.74 1a4p h MET 12 Ca -0.07 0.02 0.01 0.00 -2.07 0.00 0.00 59.70 57.60 1a4p h MET 12 Cb 1.49 0.08 -0.04 0.00 -1.87 0.00 0.00 31.60 31.25 1a4p h MET 12 CO 0.15 -0.02 0.60 0.74 1.07 0.00 0.00 176.91 179.46 1a4p h PHE 13 N -0.68 1.14 0.15 -0.22 -1.00 -0.98 -1.78 116.94 113.58 1a4p h PHE 13 Ca -0.04 0.03 0.01 0.00 2.81 0.00 0.00 57.97 60.78 1a4p h PHE 13 Cb 0.47 -0.39 -0.02 0.00 3.61 0.00 0.00 35.95 39.63 1a4p h PHE 13 CO 0.03 0.72 -0.18 1.15 -1.61 0.00 0.00 178.31 178.42 1a4p h THR 14 N 1.23 0.60 -0.47 -1.55 2.02 -1.37 0.27 112.91 113.65 1a4p h THR 14 Ca 0.33 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.53 1a4p h THR 14 Cb -0.14 0.60 -0.03 0.00 -1.74 0.00 0.00 68.15 66.85 1a4p h THR 14 CO -0.07 0.00 0.28 0.15 0.37 0.00 0.00 175.52 176.25 1a4p h PHE 15 N -0.37 0.53 -0.48 3.16 3.57 -1.20 -2.81 116.94 119.33 1a4p h PHE 15 Ca 0.01 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.44 1a4p h PHE 15 Cb 0.36 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 38.91 1a4p h PHE 15 CO -0.15 0.31 -0.05 0.45 -2.23 0.00 0.00 178.31 176.64 1a4p h HIS 16 N 0.56 0.90 -0.62 0.41 3.86 -0.78 0.11 115.15 119.59 1a4p h HIS 16 Ca 0.18 -0.15 0.08 0.00 -1.16 0.00 0.00 60.37 59.32 1a4p h HIS 16 Cb 0.00 -0.24 -0.06 0.00 1.06 0.00 0.00 27.41 28.17 1a4p h HIS 16 CO -0.07 0.85 0.29 -0.22 0.86 0.00 0.00 177.93 179.64 1a4p h LYS 17 N 0.76 0.51 0.00 2.45 3.64 -0.80 0.73 116.57 123.87 1a4p h LYS 17 Ca 0.14 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 1a4p h LYS 17 Cb 0.53 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.23 1a4p h LYS 17 CO 0.03 0.34 -0.75 0.74 -2.27 0.00 0.00 179.45 177.54 1a4p h PHE 18 N 0.53 0.00 0.00 1.91 -1.00 -1.38 -3.34 116.94 113.66 1a4p h PHE 18 Ca 0.30 0.00 -0.24 0.00 2.81 0.00 0.00 57.97 60.84 1a4p h PHE 18 Cb 0.29 0.00 -0.04 0.00 3.61 0.00 0.00 35.95 39.81 1a4p h PHE 18 CO -0.12 0.00 -1.43 0.00 -1.61 0.00 0.00 178.31 175.15 1a4p h ALA 19 N 2.22 0.66 -1.74 2.45 0.00 -0.43 -3.47 119.26 118.96 1a4p h ALA 19 Ca 0.00 -1.15 0.00 0.00 0.00 0.00 0.00 54.91 53.76 1a4p h ALA 19 Cb 0.89 0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.96 1a4p h ALA 19 CO 0.00 1.31 -0.01 0.41 0.00 0.00 0.00 179.25 180.96 1a4p n GLY 20 N 1.46 -1.09 0.45 0.00 0.00 0.20 -3.65 105.19 102.56 1a4p n GLY 20 Ca -0.11 -1.05 0.27 0.00 0.00 0.00 0.00 46.02 45.13 1a4p n GLY 20 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1a4p h ASP 21 N -0.01 0.00 1.02 1.61 3.32 -1.96 0.69 116.42 121.09 1a4p h ASP 21 Ca 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.03 1a4p h ASP 21 Cb 0.01 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.56 1a4p h ASP 21 CO 0.00 0.00 -0.11 0.07 -1.72 0.00 0.00 179.24 177.48 1a4p h LYS 22 N 0.00 0.00 -4.28 3.56 2.10 -1.98 -3.47 116.57 112.50 1a4p h LYS 22 Ca 0.37 0.00 -0.28 0.00 -2.00 0.00 0.00 60.65 58.74 1a4p h LYS 22 Cb 1.62 0.00 0.09 0.00 -0.90 0.00 0.00 32.23 33.04 1a4p h LYS 22 CO -0.00 0.11 -0.47 0.41 -2.00 0.00 0.00 179.45 177.49 1a4p n GLY 23 N 0.14 -0.11 3.42 0.07 0.00 0.23 -5.02 105.19 103.92 1a4p n GLY 23 Ca 0.01 -0.03 -0.13 0.00 0.00 0.00 0.00 46.02 45.87 1a4p n GLY 23 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1a4p s TYR 24 N -3.20 -0.51 -0.12 1.61 -0.85 -1.26 -4.79 117.35 108.23 1a4p s TYR 24 Ca 0.39 0.37 -0.04 0.00 -0.52 0.00 0.00 57.07 57.28 1a4p s TYR 24 Cb -0.17 0.50 -0.03 0.00 0.38 0.00 0.00 41.96 42.63 1a4p s TYR 24 CO 0.48 -0.80 0.01 -0.51 -1.52 0.00 0.00 175.55 173.22 1a4p s LEU 25 N -2.55 3.59 0.48 -3.49 1.43 -0.42 -4.57 118.68 113.15 1a4p s LEU 25 Ca -0.00 0.08 0.03 0.00 -1.03 0.00 0.00 54.13 53.21 1a4p s LEU 25 Cb -0.01 -1.85 0.02 0.00 0.03 0.00 0.00 46.19 44.38 1a4p s LEU 25 CO -0.10 0.29 0.68 0.42 0.23 0.00 0.00 176.35 177.88 1a4p s THR 26 N -0.36 3.20 0.28 5.49 -4.23 -1.26 0.31 115.64 119.07 1a4p s THR 26 Ca 0.07 -0.71 0.02 0.00 -1.18 0.00 0.00 61.69 59.90 1a4p s THR 26 Cb -0.12 -3.16 0.27 0.00 1.34 0.00 0.00 72.50 70.83 1a4p s THR 26 CO 0.02 -0.10 1.75 0.50 -0.54 0.00 0.00 174.62 176.25 1a4p h LYS 27 N 0.33 0.59 -0.03 3.99 3.64 -2.00 0.15 116.57 123.24 1a4p h LYS 27 Ca -0.43 -0.04 -0.10 0.00 -1.27 0.00 0.00 60.65 58.81 1a4p h LYS 27 Cb 1.28 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 32.95 1a4p h LYS 27 CO 0.52 0.39 -0.46 1.05 -2.27 0.00 0.00 179.45 178.68 1a4p h GLU 28 N 0.61 0.06 -0.12 1.90 9.09 -1.97 0.13 114.58 124.29 1a4p h GLU 28 Ca 0.52 -0.03 -0.19 0.00 0.05 0.00 0.00 59.36 59.72 1a4p h GLU 28 Cb 0.83 0.00 0.01 0.00 -1.65 0.00 0.00 28.75 27.94 1a4p h GLU 28 CO -0.41 0.51 -0.66 -0.44 0.05 0.00 0.00 179.01 178.07 1a4p h ASP 29 N 0.05 0.78 -0.46 3.06 3.32 -1.16 -1.70 116.42 120.32 1a4p h ASP 29 Ca 0.00 -0.65 0.08 0.00 0.02 0.00 0.00 57.03 56.49 1a4p h ASP 29 Cb 0.84 -0.23 -0.07 0.00 0.22 0.00 0.00 39.33 40.09 1a4p h ASP 29 CO 0.06 1.30 0.05 0.25 -1.72 0.00 0.00 179.24 179.18 1a4p h LEU 30 N 0.31 -0.09 -0.27 1.55 6.46 -0.64 0.23 115.31 122.86 1a4p h LEU 30 Ca -0.05 0.09 -0.00 0.00 -0.12 0.00 0.00 57.88 57.80 1a4p h LEU 30 Cb 1.30 0.15 -0.01 0.00 -0.73 0.00 0.00 40.66 41.37 1a4p h LEU 30 CO 0.14 -0.02 0.16 -0.09 -0.62 0.00 0.00 178.44 178.01 1a4p h ARG 31 N 0.17 0.36 -0.67 1.25 2.43 -0.69 0.15 114.38 117.38 1a4p h ARG 31 Ca 0.23 -0.03 -0.08 0.00 -0.81 0.00 0.00 59.98 59.28 1a4p h ARG 31 Cb 0.32 -0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 29.77 1a4p h ARG 31 CO -0.34 0.28 0.09 0.28 -1.51 0.00 0.00 179.97 178.77 1a4p h VAL 32 N 0.34 1.26 -0.03 0.20 2.07 -0.43 -2.39 116.25 117.26 1a4p h VAL 32 Ca 0.10 -1.06 0.01 0.00 0.82 0.00 0.00 66.70 66.56 1a4p h VAL 32 Cb 0.01 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 30.42 1a4p h VAL 32 CO -0.02 0.40 -0.01 0.25 0.02 0.00 0.00 177.57 178.21 1a4p h LEU 33 N 1.04 -0.05 -0.88 2.57 5.85 -0.13 -2.07 115.31 121.64 1a4p h LEU 33 Ca 0.20 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.89 1a4p h LEU 33 Cb 0.46 0.03 -0.03 0.00 0.37 0.00 0.00 40.66 41.49 1a4p h LEU 33 CO 0.02 -0.02 0.29 0.24 -0.34 0.00 0.00 178.44 178.63 1a4p h MET 34 N -0.01 1.11 -0.15 1.25 2.86 -0.62 0.46 114.93 119.84 1a4p h MET 34 Ca 0.02 -0.20 -0.11 0.00 -2.06 0.00 0.00 59.70 57.35 1a4p h MET 34 Cb 0.04 -0.18 -0.01 0.00 0.06 0.00 0.00 31.60 31.50 1a4p h MET 34 CO -0.04 0.91 -0.38 0.93 1.06 0.00 0.00 176.91 179.39 1a4p h GLU 35 N 1.09 0.33 0.07 1.72 5.08 -1.33 -0.78 114.58 120.76 1a4p h GLU 35 Ca 0.25 -0.15 -0.20 0.00 -1.00 0.00 0.00 59.36 58.26 1a4p h GLU 35 Cb 0.21 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.45 1a4p h GLU 35 CO -0.02 0.66 -1.02 0.87 -1.00 0.00 0.00 179.01 178.51 1a4p h LYS 36 N 0.28 0.16 -0.00 2.33 6.56 -1.02 -3.41 116.57 121.47 1a4p h LYS 36 Ca 0.03 -0.27 0.00 0.00 -1.06 0.00 0.00 60.65 59.35 1a4p h LYS 36 Cb 0.80 0.10 0.00 0.00 -0.57 0.00 0.00 32.23 32.56 1a4p h LYS 36 CO 0.06 1.13 -0.95 0.39 -2.06 0.00 0.00 179.45 178.02 1a4p n GLU 37 N -4.18 0.05 -2.66 3.15 -0.58 0.16 -4.56 120.64 112.02 1a4p n GLU 37 Ca -0.22 -0.04 -0.17 0.00 -0.42 0.00 0.00 57.16 56.31 1a4p n GLU 37 Cb 0.77 -1.50 0.01 0.00 -0.57 0.00 0.00 31.44 30.15 1a4p n GLU 37 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 1a4p n PHE 38 N -1.44 2.00 0.26 -0.32 3.72 -0.30 -4.91 117.46 116.47 1a4p n PHE 38 Ca 0.04 -3.06 -0.16 0.00 -0.05 0.00 0.00 57.45 54.23 1a4p n PHE 38 Cb 0.34 -0.29 -0.08 0.00 -0.94 0.00 0.00 39.48 38.50 1a4p n PHE 38 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1a4p h PRO 39 N 2.86 -0.59 -0.93 -1.08 0.13 -1.78 -1.47 132.00 129.14 1a4p h PRO 39 Ca 0.07 0.04 0.18 0.00 -0.87 0.00 0.00 66.00 65.41 1a4p h PRO 39 Cb 1.04 0.13 -0.17 0.00 0.13 0.00 0.00 31.00 32.13 1a4p h PRO 39 CO 0.64 -0.39 -0.26 0.78 -0.23 0.00 0.00 178.00 178.54 1a4p h GLY 40 N -0.62 0.55 1.96 1.56 0.00 -1.92 1.03 103.07 105.62 1a4p h GLY 40 Ca -0.06 0.35 -0.12 0.00 0.00 0.00 0.00 47.33 47.50 1a4p h GLY 40 CO 0.10 -0.33 -0.56 -2.75 0.00 0.00 0.00 176.54 173.01 1a4p h PHE 41 N -0.01 0.06 0.01 5.60 3.57 -1.92 -2.92 116.94 121.33 1a4p h PHE 41 Ca 0.43 -0.02 -0.22 0.00 3.53 0.00 0.00 57.97 61.69 1a4p h PHE 41 Cb 0.67 -0.01 -0.00 0.00 2.79 0.00 0.00 35.95 39.39 1a4p h PHE 41 CO -0.75 0.59 -0.94 -0.07 -2.23 0.00 0.00 178.31 174.91 1a4p h LEU 42 N 0.03 0.37 -0.61 0.59 4.07 0.19 -2.99 115.31 116.97 1a4p h LEU 42 Ca -0.00 -0.31 -0.11 0.00 0.08 0.00 0.00 57.88 57.53 1a4p h LEU 42 Cb 1.00 -0.12 -0.02 0.00 1.08 0.00 0.00 40.66 42.61 1a4p h LEU 42 CO 0.08 1.13 -0.53 -0.33 -1.08 0.00 0.00 178.44 177.70 1a4p h GLU 43 N 0.15 0.00 0.14 1.13 4.39 0.21 -3.35 114.58 117.25 1a4p h GLU 43 Ca -0.07 0.00 -0.31 0.00 0.34 0.00 0.00 59.36 59.32 1a4p h GLU 43 Cb 1.58 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 30.23 1a4p h GLU 43 CO 0.15 0.53 -1.54 -0.91 -1.16 0.00 0.00 179.01 176.08 1a4p h ASN 44 N 0.00 0.46 -3.75 1.42 -0.26 -1.55 -3.42 115.58 108.48 1a4p h ASN 44 Ca -0.01 -0.62 -0.73 0.00 -0.56 0.00 0.00 56.30 54.38 1a4p h ASN 44 Cb 1.14 -0.15 -0.31 0.00 -1.06 0.00 0.00 38.32 37.95 1a4p h ASN 44 CO 0.07 1.51 -0.24 -1.58 -1.06 0.00 0.00 177.43 176.13 1a4p s GLN 45 N -2.61 2.83 -1.41 0.81 0.74 -1.13 -5.00 119.66 113.88 1a4p s GLN 45 Ca -0.10 -2.24 -0.08 0.00 0.05 0.00 0.00 55.36 52.99 1a4p s GLN 45 Cb 0.06 -4.00 0.07 0.00 1.10 0.00 0.00 33.01 30.24 1a4p s GLN 45 CO 0.86 -1.22 2.45 1.17 -0.55 0.00 0.00 175.29 178.01 1a4p n LYS 46 N 4.13 4.09 -4.07 1.67 0.00 -1.26 -4.84 118.16 117.87 1a4p n LYS 46 Ca 0.04 -3.07 -0.35 0.00 0.00 0.00 0.00 58.31 54.92 1a4p n LYS 46 Cb 0.41 -2.77 -0.09 0.00 0.00 0.00 0.00 35.03 32.59 1a4p n LYS 46 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1a4p s ASP 47 N 1.12 5.74 0.55 3.14 2.15 -1.26 -4.98 116.67 123.13 1a4p s ASP 47 Ca 0.56 0.21 0.22 0.00 0.43 0.00 0.00 52.55 53.97 1a4p s ASP 47 Cb 0.17 -1.85 1.51 0.00 -0.30 0.00 0.00 42.92 42.44 1a4p s ASP 47 CO -0.07 0.30 2.19 1.55 -0.17 0.00 0.00 175.17 178.97 1a4p h PRO 48 N 5.76 0.00 -0.64 4.34 0.13 -2.02 -2.88 132.00 136.69 1a4p h PRO 48 Ca -0.46 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.49 1a4p h PRO 48 Cb 1.19 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 32.21 1a4p h PRO 48 CO 0.62 0.00 0.20 1.28 -0.23 0.00 0.00 178.00 179.87 1a4p n LEU 49 N -4.24 5.62 0.04 1.56 4.77 -1.26 -4.76 117.00 118.72 1a4p n LEU 49 Ca -0.03 -3.25 -0.14 0.00 -0.03 0.00 0.00 56.01 52.56 1a4p n LEU 49 Cb 0.10 -0.71 -0.08 0.00 -2.33 0.00 0.00 43.42 40.40 1a4p n LEU 49 CO 0.31 0.83 0.55 0.00 -1.33 0.00 0.00 177.39 177.76 1a4p h ALA 50 N 2.42 -0.76 -0.80 -1.18 0.00 -1.87 -1.10 119.26 115.97 1a4p h ALA 50 Ca 0.22 -0.05 0.12 0.00 0.00 0.00 0.00 54.91 55.20 1a4p h ALA 50 Cb 2.16 0.85 -0.06 0.00 0.00 0.00 0.00 17.79 20.74 1a4p h ALA 50 CO 0.64 -1.01 0.52 0.28 0.00 0.00 0.00 179.25 179.68 1a4p h VAL 51 N -0.59 0.88 -0.21 0.00 2.07 -1.88 0.16 116.25 116.68 1a4p h VAL 51 Ca 0.04 -0.22 -0.12 0.00 0.82 0.00 0.00 66.70 67.22 1a4p h VAL 51 Cb 0.68 0.19 -0.01 0.00 -1.52 0.00 0.00 31.29 30.62 1a4p h VAL 51 CO -0.36 0.12 -0.38 0.44 0.02 0.00 0.00 177.57 177.40 1a4p h ASP 52 N 0.64 0.50 0.73 0.57 3.32 -1.70 -1.18 116.42 119.30 1a4p h ASP 52 Ca 0.38 -0.21 -0.20 0.00 0.02 0.00 0.00 57.03 57.02 1a4p h ASP 52 Cb 0.61 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 40.00 1a4p h ASP 52 CO -0.15 0.83 -0.94 0.11 -1.72 0.00 0.00 179.24 177.37 1a4p h LYS 53 N 0.40 0.12 -0.25 3.56 6.56 0.12 -2.64 116.57 124.43 1a4p h LYS 53 Ca 0.04 -0.15 -0.12 0.00 -1.06 0.00 0.00 60.65 59.36 1a4p h LYS 53 Cb 0.84 0.05 -0.00 0.00 -0.57 0.00 0.00 32.23 32.55 1a4p h LYS 53 CO 0.07 0.97 -0.30 0.82 -2.06 0.00 0.00 179.45 178.95 1a4p h ILE 54 N 0.06 1.31 -0.92 1.86 2.04 -0.85 -2.21 117.51 118.80 1a4p h ILE 54 Ca -0.04 -1.48 0.05 0.00 1.00 0.00 0.00 64.86 64.39 1a4p h ILE 54 Cb 1.61 1.69 -0.06 0.00 -0.74 0.00 0.00 36.82 39.33 1a4p h ILE 54 CO 0.14 0.47 0.59 -0.03 0.00 0.00 0.00 178.15 179.31 1a4p h MET 55 N 0.35 1.07 -0.38 2.37 4.05 -1.23 0.34 114.93 121.50 1a4p h MET 55 Ca 0.03 -0.06 -0.14 0.00 -0.28 0.00 0.00 59.70 59.25 1a4p h MET 55 Cb 0.87 -0.24 -0.01 0.00 -0.80 0.00 0.00 31.60 31.42 1a4p h MET 55 CO 0.07 0.71 -0.30 -0.22 0.23 0.00 0.00 176.91 177.39 1a4p h LYS 56 N 1.10 0.83 -0.33 0.39 1.63 -1.43 -0.01 116.57 118.75 1a4p h LYS 56 Ca 0.39 -0.38 -0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1a4p h LYS 56 Cb 0.10 -0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 31.70 1a4p h LYS 56 CO -0.15 1.02 0.19 -0.44 -3.45 0.00 0.00 179.45 176.62 1a4p h ASP 57 N 0.70 0.41 0.84 4.20 3.32 -0.54 -3.22 116.42 122.13 1a4p h ASP 57 Ca 0.08 -0.08 -0.12 0.00 0.02 0.00 0.00 57.03 56.93 1a4p h ASP 57 Cb 0.85 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 40.28 1a4p h ASP 57 CO 0.07 0.37 -0.57 -0.07 -1.72 0.00 0.00 179.24 177.33 1a4p h LEU 58 N 0.42 0.00 -6.71 1.55 3.38 -0.22 -3.39 115.31 110.34 1a4p h LEU 58 Ca 0.12 0.00 -0.76 0.00 0.09 0.00 0.00 57.88 57.33 1a4p h LEU 58 Cb 0.04 0.00 -0.16 0.00 0.09 0.00 0.00 40.66 40.63 1a4p h LEU 58 CO -0.02 0.57 1.84 -0.67 0.09 0.00 0.00 178.44 180.25 1a4p n ASP 59 N -3.59 5.17 0.11 -0.43 2.03 -0.03 -4.78 116.55 115.04 1a4p n ASP 59 Ca -0.00 -3.10 0.04 0.00 0.52 0.00 0.00 54.79 52.25 1a4p n ASP 59 Cb 0.63 -1.49 0.45 0.00 -0.72 0.00 0.00 41.12 39.99 1a4p n ASP 59 CO 0.00 0.00 0.00 1.56 -1.92 0.00 0.00 177.20 176.84 1a4p h GLN 60 N 6.00 0.28 -0.01 -0.67 7.50 -1.81 -1.17 115.11 125.23 1a4p h GLN 60 Ca 0.37 -0.04 0.00 0.00 0.50 0.00 0.00 58.65 59.48 1a4p h GLN 60 Cb 0.67 -0.05 0.00 0.00 0.05 0.00 0.00 27.48 28.15 1a4p h GLN 60 CO 1.54 0.30 -0.05 0.00 -1.50 0.00 0.00 178.83 179.11 1a4p n ARG 62 N -0.72 -3.57 -0.19 0.00 3.00 -0.44 -4.86 116.66 109.88 1a4p n ARG 62 Ca 0.18 0.47 0.02 0.00 -0.01 0.00 0.00 57.85 58.51 1a4p n ARG 62 Cb 0.25 -4.68 0.03 0.00 0.00 0.00 0.00 32.46 28.07 1a4p n ARG 62 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.63 177.23 1a4p n ASP 63 N -2.98 0.89 -1.49 0.55 5.75 -1.26 -5.00 116.55 113.00 1a4p n ASP 63 Ca -0.29 -2.00 -0.19 0.00 -0.01 0.00 0.00 54.79 52.29 1a4p n ASP 63 Cb 0.68 -0.17 -0.08 0.00 -1.03 0.00 0.00 41.12 40.52 1a4p n ASP 63 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1a4p n GLY 64 N -0.42 1.81 3.08 6.12 0.00 -1.26 -4.97 105.19 109.54 1a4p n GLY 64 Ca 0.04 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 1a4p n GLY 64 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a4p s LYS 65 N -3.61 2.56 -0.44 1.61 1.02 -1.26 -4.33 119.74 115.29 1a4p s LYS 65 Ca 0.00 -0.97 -0.18 0.00 0.02 0.00 0.00 55.97 54.84 1a4p s LYS 65 Cb 0.00 -2.61 0.03 0.00 -0.52 0.00 0.00 37.83 34.73 1a4p s LYS 65 CO 0.00 -0.36 0.50 0.08 -0.92 0.00 0.00 175.35 174.65 1a4p s VAL 66 N 1.26 5.02 0.93 3.17 1.01 0.15 -4.85 120.40 127.08 1a4p s VAL 66 Ca -0.00 -0.36 -0.12 0.00 0.00 0.00 0.00 61.98 61.50 1a4p s VAL 66 Cb -0.16 -4.12 0.15 0.00 0.00 0.00 0.00 36.38 32.25 1a4p s VAL 66 CO -0.10 -0.53 1.12 -0.83 0.00 0.00 0.00 175.10 174.76 1a4p s GLY 67 N 2.05 1.58 0.14 4.51 0.00 -1.26 -1.30 107.32 113.04 1a4p s GLY 67 Ca 0.14 -0.45 -0.16 0.00 0.00 0.00 0.00 44.72 44.25 1a4p s GLY 67 CO 0.14 0.11 1.73 -2.75 0.00 0.00 0.00 173.10 172.32 1a4p h PHE 68 N -1.57 0.56 0.15 1.90 3.57 -1.97 0.12 116.94 119.69 1a4p h PHE 68 Ca -0.51 -0.02 0.02 0.00 3.53 0.00 0.00 57.97 60.98 1a4p h PHE 68 Cb 1.33 -0.18 -0.04 0.00 2.79 0.00 0.00 35.95 39.85 1a4p h PHE 68 CO 0.31 0.46 -0.37 0.37 -2.23 0.00 0.00 178.31 176.85 1a4p h GLN 69 N 0.51 -0.59 -0.64 1.11 4.15 -1.98 0.28 115.11 117.94 1a4p h GLN 69 Ca 0.14 0.04 0.01 0.00 0.77 0.00 0.00 58.65 59.61 1a4p h GLN 69 Cb 0.10 0.13 -0.03 0.00 0.21 0.00 0.00 27.48 27.89 1a4p h GLN 69 CO -0.02 -0.40 0.42 0.77 -1.93 0.00 0.00 178.83 177.67 1a4p h SER 70 N -0.62 0.72 -0.75 -0.69 0.02 -1.90 -0.20 113.55 110.14 1a4p h SER 70 Ca 0.02 -0.01 0.10 0.00 -0.84 0.00 0.00 61.79 61.06 1a4p h SER 70 Cb 0.64 -0.17 -0.07 0.00 0.14 0.00 0.00 62.40 62.93 1a4p h SER 70 CO -0.20 0.51 0.39 0.15 -1.14 0.00 0.00 176.83 176.54 1a4p h PHE 71 N 0.85 0.69 -0.69 3.45 3.57 0.05 -1.77 116.94 123.09 1a4p h PHE 71 Ca 0.24 0.03 0.10 0.00 3.53 0.00 0.00 57.97 61.87 1a4p h PHE 71 Cb -0.07 -0.20 -0.04 0.00 2.79 0.00 0.00 35.95 38.42 1a4p h PHE 71 CO -0.03 0.25 0.46 0.35 -2.23 0.00 0.00 178.31 177.10 1a4p h PHE 72 N 0.64 0.59 -0.96 0.41 3.57 0.14 -1.55 116.94 119.78 1a4p h PHE 72 Ca 0.37 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.92 1a4p h PHE 72 Cb 0.39 -0.19 -0.05 0.00 2.79 0.00 0.00 35.95 38.89 1a4p h PHE 72 CO -0.10 0.28 0.63 0.77 -2.23 0.00 0.00 178.31 177.66 1a4p h SER 73 N 0.55 1.06 0.19 0.41 0.02 -0.91 0.26 113.55 115.13 1a4p h SER 73 Ca 0.32 -0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.25 1a4p h SER 73 Cb 0.51 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.81 1a4p h SER 73 CO -0.11 0.74 -0.09 0.25 -1.14 0.00 0.00 176.83 176.48 1a4p h LEU 74 N 1.24 -0.22 -0.70 5.07 5.85 -1.22 0.13 115.31 125.45 1a4p h LEU 74 Ca 0.37 -0.02 0.05 0.00 0.84 0.00 0.00 57.88 59.13 1a4p h LEU 74 Cb -0.04 0.06 -0.05 0.00 0.37 0.00 0.00 40.66 40.99 1a4p h LEU 74 CO -0.11 -0.13 0.41 0.40 -0.34 0.00 0.00 178.44 178.67 1a4p h ILE 75 N -0.29 1.00 0.48 4.05 2.04 -1.19 -1.21 117.51 122.40 1a4p h ILE 75 Ca -0.03 -0.26 -0.02 0.00 1.00 0.00 0.00 64.86 65.56 1a4p h ILE 75 Cb 0.22 0.18 -0.01 0.00 -0.74 0.00 0.00 36.82 36.47 1a4p h ILE 75 CO 0.04 0.14 -0.33 0.00 0.00 0.00 0.00 178.15 178.00 1a4p h ALA 76 N 1.35 -0.80 -0.33 1.87 0.00 -0.60 0.11 119.26 120.86 1a4p h ALA 76 Ca 0.31 -0.15 0.07 0.00 0.00 0.00 0.00 54.91 55.14 1a4p h ALA 76 Cb 0.15 0.42 -0.08 0.00 0.00 0.00 0.00 17.79 18.28 1a4p h ALA 76 CO -0.17 -0.97 -0.29 0.78 0.00 0.00 0.00 179.25 178.61 1a4p h GLY 77 N -0.79 -0.20 1.70 0.00 0.00 -0.35 -0.96 103.07 102.48 1a4p h GLY 77 Ca -0.05 0.36 -0.11 0.00 0.00 0.00 0.00 47.33 47.53 1a4p h GLY 77 CO 0.03 -0.21 -0.39 1.41 0.00 0.00 0.00 176.54 177.38 1a4p h LEU 78 N -0.25 0.35 -0.28 3.11 3.38 -1.15 -2.43 115.31 118.03 1a4p h LEU 78 Ca 0.16 -0.14 -0.18 0.00 0.09 0.00 0.00 57.88 57.80 1a4p h LEU 78 Cb 0.51 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.16 1a4p h LEU 78 CO -0.47 0.71 -0.54 0.74 0.09 0.00 0.00 178.44 178.97 1a4p h THR 79 N 0.28 1.28 -0.51 0.22 2.02 -0.01 -1.74 112.91 114.45 1a4p h THR 79 Ca 0.03 -1.72 -0.03 0.00 0.77 0.00 0.00 66.41 65.46 1a4p h THR 79 Cb 0.82 1.65 -0.02 0.00 -1.74 0.00 0.00 68.15 68.85 1a4p h THR 79 CO 0.07 0.56 0.20 0.40 0.37 0.00 0.00 175.52 177.11 1a4p h ILE 80 N 0.64 1.22 -0.16 3.11 2.04 -1.19 -1.10 117.51 122.07 1a4p h ILE 80 Ca 0.01 -0.67 -0.12 0.00 1.00 0.00 0.00 64.86 65.08 1a4p h ILE 80 Cb 1.15 0.71 -0.01 0.00 -0.74 0.00 0.00 36.82 37.92 1a4p h ILE 80 CO 0.12 0.25 -0.42 0.00 0.00 0.00 0.00 178.15 178.10 1a4p h ALA 81 N 1.05 0.99 -0.37 1.87 0.00 -1.46 0.12 119.26 121.46 1a4p h ALA 81 Ca 0.17 -0.43 -0.05 0.00 0.00 0.00 0.00 54.91 54.59 1a4p h ALA 81 Cb 0.20 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1a4p h ALA 81 CO -0.01 0.62 0.00 0.00 0.00 0.00 0.00 179.25 179.86 1a4p h ASN 83 N 0.56 0.81 -0.07 0.00 -0.73 -0.32 -0.80 115.58 115.03 1a4p h ASN 83 Ca 0.12 -0.57 0.03 0.00 1.87 0.00 0.00 56.30 57.74 1a4p h ASN 83 Cb 0.36 -0.24 -0.03 0.00 0.27 0.00 0.00 38.32 38.68 1a4p h ASN 83 CO 0.01 1.24 -0.08 0.44 -0.37 0.00 0.00 177.43 178.67 1a4p h ASP 84 N 0.43 -0.26 -0.28 1.15 3.32 -0.52 0.16 116.42 120.42 1a4p h ASP 84 Ca -0.01 0.05 0.04 0.00 0.02 0.00 0.00 57.03 57.13 1a4p h ASP 84 Cb 1.14 0.13 -0.04 0.00 0.22 0.00 0.00 39.33 40.78 1a4p h ASP 84 CO 0.11 -0.12 0.06 0.22 -1.72 0.00 0.00 179.24 177.80 1a4p h TYR 85 N -0.11 0.11 -0.04 4.55 3.20 -1.24 -1.32 116.97 122.11 1a4p h TYR 85 Ca 0.06 0.02 0.01 0.00 3.14 0.00 0.00 58.73 61.96 1a4p h TYR 85 Cb 0.19 -0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.45 1a4p h TYR 85 CO -0.19 0.03 -0.02 0.35 -1.64 0.00 0.00 178.16 176.69 1a4p h PHE 86 N 0.17 -0.05 0.12 -3.82 3.57 -0.43 -2.28 116.94 114.22 1a4p h PHE 86 Ca 0.13 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.63 1a4p h PHE 86 Cb 0.13 0.03 -0.00 0.00 2.79 0.00 0.00 35.95 38.90 1a4p h PHE 86 CO -0.16 -0.04 -0.07 -0.39 -2.23 0.00 0.00 178.31 175.42 1a4p h VAL 87 N -0.02 0.84 -1.00 1.41 -1.51 -0.40 -1.69 116.25 113.88 1a4p h VAL 87 Ca 0.03 0.00 0.28 0.00 -1.23 0.00 0.00 66.70 65.78 1a4p h VAL 87 Cb 0.06 0.84 -0.04 0.00 -2.13 0.00 0.00 31.29 30.02 1a4p h VAL 87 CO -0.06 0.00 0.71 0.58 -1.23 0.00 0.00 177.57 177.57 1a4p h VAL 88 N -0.19 0.51 0.00 7.19 2.07 -1.12 -2.15 116.25 122.56 1a4p h VAL 88 Ca -0.01 -0.02 0.00 0.00 0.82 0.00 0.00 66.70 67.49 1a4p h VAL 88 Cb 0.16 0.46 0.00 0.00 -1.52 0.00 0.00 31.29 30.39 1a4p h VAL 88 CO 0.01 0.01 0.00 1.57 0.02 0.00 0.00 177.57 179.18 1a4p n HIS 89 N -4.27 0.00 0.00 1.57 -0.00 -0.65 -4.74 115.22 107.14 1a4p n HIS 89 Ca 0.21 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.93 1a4p n HIS 89 Cb 1.04 -0.20 0.00 0.00 -0.00 0.00 0.00 29.99 30.83 1a4p n HIS 89 CO 0.00 0.00 0.00 -0.12 -0.00 0.00 0.00 176.34 176.22 1a4p n MET 90 N -1.10 0.00 -3.95 1.57 1.56 -0.81 -4.81 117.12 109.58 1a4p n MET 90 Ca 0.00 0.00 0.03 0.00 -0.27 0.00 0.00 57.70 57.46 1a4p n MET 90 Cb 0.00 0.00 0.01 0.00 2.15 0.00 0.00 33.22 35.38 1a4p n MET 90 CO 0.00 0.00 0.00 -1.59 -0.73 0.00 0.00 175.97 173.65 1a4p s LYS 91 N 0.00 0.23 0.00 2.12 0.00 -1.26 -5.06 119.74 115.76 1a4p s LYS 91 Ca 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 55.97 55.83 1a4p s LYS 91 Cb 0.00 0.06 0.00 0.00 0.00 0.00 0.00 37.83 37.89 1a4p s LYS 91 CO 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 175.35 175.24