#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a4f n LEU 2 N 0.00 0.00 -5.00 1.34 4.32 -1.26 -4.99 117.00 111.41 1a4f n LEU 2 Ca 0.00 0.29 -0.20 0.00 -0.02 0.00 0.00 56.01 56.08 1a4f n LEU 2 Cb 0.00 -0.43 0.05 0.00 -1.62 0.00 0.00 43.42 41.42 1a4f n LEU 2 CO 0.00 -0.32 0.35 -0.94 -1.22 0.00 0.00 177.39 175.26 1a4f s SER 3 N 0.00 5.12 0.40 -1.43 1.04 -1.26 -4.97 113.70 112.60 1a4f s SER 3 Ca 0.00 -0.39 0.09 0.00 0.48 0.00 0.00 55.95 56.12 1a4f s SER 3 Cb 0.00 -0.34 0.84 0.00 0.10 0.00 0.00 66.02 66.61 1a4f s SER 3 CO 0.00 -1.26 1.99 0.00 0.98 0.00 0.00 173.24 174.95 1a4f h ALA 4 N 0.10 1.61 0.00 5.32 0.00 -2.00 -2.42 119.26 121.87 1a4f h ALA 4 Ca -0.37 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.35 1a4f h ALA 4 Cb 1.28 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 1a4f h ALA 4 CO 0.45 0.30 -0.61 0.00 0.00 0.00 0.00 179.25 179.38 1a4f h ALA 5 N 1.70 0.73 -0.42 0.00 0.00 -2.00 -3.10 119.26 116.17 1a4f h ALA 5 Ca 0.09 -0.31 -0.15 0.00 0.00 0.00 0.00 54.91 54.54 1a4f h ALA 5 Cb 0.17 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1a4f h ALA 5 CO -0.00 0.38 -0.32 -0.44 0.00 0.00 0.00 179.25 178.87 1a4f h ASP 6 N 0.00 1.00 -0.10 0.00 3.32 -1.83 -1.22 116.42 117.59 1a4f h ASP 6 Ca -0.03 -0.43 -0.12 0.00 0.02 0.00 0.00 57.03 56.47 1a4f h ASP 6 Cb 1.24 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 40.49 1a4f h ASP 6 CO 0.03 1.23 -0.33 0.11 -1.72 0.00 0.00 179.24 178.57 1a4f h LYS 7 N 0.80 0.59 0.04 3.56 1.57 -1.52 0.26 116.57 121.87 1a4f h LYS 7 Ca 0.08 -0.27 -0.19 0.00 -1.87 0.00 0.00 60.65 58.40 1a4f h LYS 7 Cb 0.91 -0.01 0.02 0.00 0.08 0.00 0.00 32.23 33.23 1a4f h LYS 7 CO 0.08 0.84 -0.77 1.15 -0.57 0.00 0.00 179.45 180.18 1a4f h THR 8 N 0.50 1.40 -0.18 -0.16 2.02 -1.51 -2.37 112.91 112.62 1a4f h THR 8 Ca 0.06 -2.22 -0.00 0.00 0.77 0.00 0.00 66.41 65.02 1a4f h THR 8 Cb 0.81 2.68 -0.01 0.00 -1.74 0.00 0.00 68.15 69.89 1a4f h THR 8 CO 0.07 0.65 0.11 0.78 0.37 0.00 0.00 175.52 177.50 1a4f h ASN 9 N -0.03 0.21 -0.43 4.18 -0.26 -1.09 0.36 115.58 118.52 1a4f h ASN 9 Ca -0.11 -0.03 0.05 0.00 -0.56 0.00 0.00 56.30 55.64 1a4f h ASN 9 Cb 1.49 -0.05 -0.04 0.00 -1.06 0.00 0.00 38.32 38.66 1a4f h ASN 9 CO 0.15 0.18 0.18 0.58 -1.06 0.00 0.00 177.43 177.46 1a4f h VAL 10 N 0.22 0.91 -0.35 2.81 2.07 -0.98 -1.23 116.25 119.71 1a4f h VAL 10 Ca 0.06 -0.13 0.04 0.00 0.82 0.00 0.00 66.70 67.50 1a4f h VAL 10 Cb 0.01 0.51 -0.04 0.00 -1.52 0.00 0.00 31.29 30.25 1a4f h VAL 10 CO -0.01 0.07 0.12 0.11 0.02 0.00 0.00 177.57 177.88 1a4f h LYS 11 N 0.36 0.27 -0.08 1.57 1.57 -1.17 -1.92 116.57 117.17 1a4f h LYS 11 Ca 0.19 -0.02 0.04 0.00 -1.87 0.00 0.00 60.65 59.00 1a4f h LYS 11 Cb 0.15 -0.06 -0.06 0.00 0.08 0.00 0.00 32.23 32.34 1a4f h LYS 11 CO -0.17 0.18 -0.30 0.78 -0.57 0.00 0.00 179.45 179.36 1a4f h GLY 12 N 0.27 -0.43 2.00 3.86 0.00 -0.44 -2.15 103.07 106.18 1a4f h GLY 12 Ca 0.16 0.37 -0.07 0.00 0.00 0.00 0.00 47.33 47.79 1a4f h GLY 12 CO -0.16 -0.22 -0.34 -0.24 0.00 0.00 0.00 176.54 175.59 1a4f h VAL 13 N -0.41 0.66 0.00 4.60 3.04 -1.08 -3.24 116.25 119.84 1a4f h VAL 13 Ca 0.08 -1.63 0.00 0.00 -1.01 0.00 0.00 66.70 64.15 1a4f h VAL 13 Cb 0.53 2.09 0.00 0.00 -2.01 0.00 0.00 31.29 31.90 1a4f h VAL 13 CO -0.31 0.33 0.00 -0.26 -1.01 0.00 0.00 177.57 176.32 1a4f h PHE 14 N 0.00 0.00 -0.12 3.17 -1.00 -0.72 -2.72 116.94 115.55 1a4f h PHE 14 Ca -0.00 0.00 -0.23 0.00 2.81 0.00 0.00 57.97 60.55 1a4f h PHE 14 Cb 1.06 0.00 0.01 0.00 3.61 0.00 0.00 35.95 40.64 1a4f h PHE 14 CO 0.00 0.00 -0.82 0.77 -1.61 0.00 0.00 178.31 176.65 1a4f h SER 15 N 0.00 0.92 0.86 2.17 0.02 -1.47 0.65 113.55 116.70 1a4f h SER 15 Ca 0.00 -0.66 -0.09 0.00 -0.84 0.00 0.00 61.79 60.20 1a4f h SER 15 Cb 0.57 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.82 1a4f h SER 15 CO 0.00 1.43 -0.44 0.11 -1.14 0.00 0.00 176.83 176.79 1a4f h LYS 16 N 0.48 0.00 0.00 3.45 1.57 -1.62 -3.28 116.57 117.17 1a4f h LYS 16 Ca -0.07 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1a4f h LYS 16 Cb 1.46 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.77 1a4f h LYS 16 CO 0.17 0.44 -1.14 0.44 -0.57 0.00 0.00 179.45 178.79 1a4f n ILE 17 N -3.55 0.00 0.30 1.86 -5.35 -1.05 -4.23 119.36 107.34 1a4f n ILE 17 Ca -0.00 -0.22 0.19 0.00 -0.27 0.00 0.00 62.75 62.45 1a4f n ILE 17 Cb 0.56 0.66 1.00 0.00 -1.74 0.00 0.00 39.64 40.13 1a4f n ILE 17 CO 0.00 0.00 0.00 -1.28 -1.76 0.00 0.00 176.55 173.51 1a4f h SER 18 N 0.00 0.00 1.32 7.28 0.87 0.25 -2.16 113.55 121.12 1a4f h SER 18 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1a4f h SER 18 Cb 0.52 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.48 1a4f h SER 18 CO 0.00 0.00 -0.22 1.23 -0.53 0.00 0.00 176.83 177.31 1a4f h GLY 19 N 0.00 0.00 -4.59 5.77 0.00 -1.74 -3.39 103.07 99.13 1a4f h GLY 19 Ca 0.02 0.00 -0.44 0.00 0.00 0.00 0.00 47.33 46.92 1a4f h GLY 19 CO -0.00 0.00 -0.95 1.42 0.00 0.00 0.00 176.54 177.01 1a4f n HIS 20 N -2.29 2.18 -0.30 5.60 8.25 -0.81 -4.94 115.22 122.90 1a4f n HIS 20 Ca 0.05 -2.45 0.12 0.00 -0.26 0.00 0.00 57.72 55.17 1a4f n HIS 20 Cb 0.44 -0.26 0.29 0.00 1.12 0.00 0.00 29.99 31.58 1a4f n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1a4f h ALA 21 N 2.51 1.41 0.07 -1.41 0.00 -1.76 -1.06 119.26 119.02 1a4f h ALA 21 Ca 0.13 0.14 -0.29 0.00 0.00 0.00 0.00 54.91 54.90 1a4f h ALA 21 Cb 1.29 0.10 0.03 0.00 0.00 0.00 0.00 17.79 19.21 1a4f h ALA 21 CO 0.56 -0.28 -1.17 1.49 0.00 0.00 0.00 179.25 179.85 1a4f h GLU 22 N 0.46 0.66 -0.05 0.00 4.81 -1.87 0.23 114.58 118.82 1a4f h GLU 22 Ca 0.54 -0.81 -0.17 0.00 -0.13 0.00 0.00 59.36 58.78 1a4f h GLU 22 Cb 0.97 0.25 -0.01 0.00 0.63 0.00 0.00 28.75 30.60 1a4f h GLU 22 CO -0.49 1.37 -0.72 0.93 -0.73 0.00 0.00 179.01 179.37 1a4f h GLU 23 N 0.33 0.29 0.02 1.92 4.39 -1.83 -1.86 114.58 117.84 1a4f h GLU 23 Ca -0.17 -0.24 -0.06 0.00 0.34 0.00 0.00 59.36 59.23 1a4f h GLU 23 Cb 1.84 0.05 0.01 0.00 -0.10 0.00 0.00 28.75 30.54 1a4f h GLU 23 CO 0.23 0.89 -0.23 1.88 -1.16 0.00 0.00 179.01 180.62 1a4f h TYR 24 N 0.20 0.20 -0.15 4.33 0.05 -1.25 -2.77 116.97 117.56 1a4f h TYR 24 Ca -0.03 -0.12 -0.10 0.00 0.05 0.00 0.00 58.73 58.53 1a4f h TYR 24 Cb 1.29 -0.02 -0.01 0.00 1.01 0.00 0.00 36.73 39.00 1a4f h TYR 24 CO 0.03 1.00 -0.35 0.78 -1.05 0.00 0.00 178.16 178.57 1a4f h GLY 25 N -0.66 0.34 1.04 3.88 0.00 -0.61 -2.51 103.07 104.55 1a4f h GLY 25 Ca -0.04 -0.31 -0.09 0.00 0.00 0.00 0.00 47.33 46.90 1a4f h GLY 25 CO 0.05 0.28 -0.03 0.00 0.00 0.00 0.00 176.54 176.83 1a4f h ALA 26 N 1.36 0.70 -0.50 3.60 0.00 -1.41 -2.42 119.26 120.59 1a4f h ALA 26 Ca 0.03 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.58 1a4f h ALA 26 Cb 0.75 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 1a4f h ALA 26 CO 0.06 0.54 0.08 1.49 0.00 0.00 0.00 179.25 181.42 1a4f h GLU 27 N 0.80 0.79 -0.27 0.00 4.81 -1.44 -0.75 114.58 118.52 1a4f h GLU 27 Ca 0.14 -0.17 -0.17 0.00 -0.13 0.00 0.00 59.36 59.03 1a4f h GLU 27 Cb 0.57 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.84 1a4f h GLU 27 CO 0.03 0.74 -0.48 1.79 -0.73 0.00 0.00 179.01 180.36 1a4f h THR 28 N 0.75 1.29 -0.48 0.32 1.35 -1.37 -1.10 112.91 113.67 1a4f h THR 28 Ca 0.16 -1.68 -0.01 0.00 -0.55 0.00 0.00 66.41 64.34 1a4f h THR 28 Cb 0.34 1.68 -0.02 0.00 -1.73 0.00 0.00 68.15 68.42 1a4f h THR 28 CO 0.01 0.54 0.27 -0.07 -0.25 0.00 0.00 175.52 176.02 1a4f h LEU 29 N 0.56 0.60 -0.90 3.87 3.38 -1.24 -0.23 115.31 121.34 1a4f h LEU 29 Ca 0.02 -0.08 0.01 0.00 0.09 0.00 0.00 57.88 57.91 1a4f h LEU 29 Cb 1.09 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 41.64 1a4f h LEU 29 CO 0.11 0.51 0.59 -0.33 0.09 0.00 0.00 178.44 179.40 1a4f h GLU 30 N 0.64 1.19 -0.12 1.13 5.08 -1.00 0.27 114.58 121.77 1a4f h GLU 30 Ca 0.17 -0.08 -0.17 0.00 -1.00 0.00 0.00 59.36 58.28 1a4f h GLU 30 Cb 0.03 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.01 1a4f h GLU 30 CO -0.03 0.79 -0.65 0.00 -1.00 0.00 0.00 179.01 178.13 1a4f h ARG 31 N 1.22 0.45 0.90 2.33 3.08 -1.00 -1.92 114.38 119.44 1a4f h ARG 31 Ca 0.33 -0.33 -0.04 0.00 0.07 0.00 0.00 59.98 60.01 1a4f h ARG 31 Cb -0.13 0.06 0.01 0.00 0.08 0.00 0.00 29.97 29.99 1a4f h ARG 31 CO -0.07 0.95 -0.43 1.98 -1.07 0.00 0.00 179.97 181.33 1a4f h MET 32 N 0.33 -1.16 -0.09 0.04 4.05 -0.45 0.82 114.93 118.47 1a4f h MET 32 Ca -0.01 0.08 0.03 0.00 -0.28 0.00 0.00 59.70 59.51 1a4f h MET 32 Cb 1.20 0.26 -0.00 0.00 -0.80 0.00 0.00 31.60 32.26 1a4f h MET 32 CO 0.11 -0.77 0.17 0.74 0.23 0.00 0.00 176.91 177.39 1a4f h PHE 33 N -1.29 0.00 0.08 1.39 0.04 -0.48 -1.76 116.94 114.93 1a4f h PHE 33 Ca -0.12 0.00 -0.31 0.00 2.80 0.00 0.00 57.97 60.34 1a4f h PHE 33 Cb 0.92 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.05 1a4f h PHE 33 CO 0.01 0.00 -1.65 1.15 -0.60 0.00 0.00 178.31 177.21 1a4f h THR 34 N 0.00 0.79 0.00 -1.55 2.02 -0.76 -3.28 112.91 110.13 1a4f h THR 34 Ca 0.04 -2.30 -0.10 0.00 0.77 0.00 0.00 66.41 64.83 1a4f h THR 34 Cb 0.38 2.44 -0.01 0.00 -1.74 0.00 0.00 68.15 69.21 1a4f h THR 34 CO -0.00 0.67 -0.61 0.00 0.37 0.00 0.00 175.52 175.94 1a4f h ALA 35 N -0.14 0.70 -2.19 6.16 0.00 0.84 -3.39 119.26 121.24 1a4f h ALA 35 Ca -0.38 -0.44 -0.58 0.00 0.00 0.00 0.00 54.91 53.51 1a4f h ALA 35 Cb 1.74 -0.01 -0.40 0.00 0.00 0.00 0.00 17.79 19.12 1a4f h ALA 35 CO -0.02 0.56 -0.85 0.66 0.00 0.00 0.00 179.25 179.60 1a4f n TYR 36 N -3.13 1.45 0.33 0.00 4.01 -0.68 -5.00 117.16 114.14 1a4f n TYR 36 Ca 0.00 -3.83 0.20 0.00 -0.16 0.00 0.00 57.90 54.11 1a4f n TYR 36 Cb 0.72 -0.40 1.05 0.00 -0.31 0.00 0.00 39.34 40.39 1a4f n TYR 36 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 1a4f h PRO 37 N 4.31 0.00 0.00 -0.72 0.11 -1.74 -0.04 132.00 133.91 1a4f h PRO 37 Ca 0.14 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.25 1a4f h PRO 37 Cb 0.79 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.90 1a4f h PRO 37 CO 0.62 0.00 0.00 -0.56 -0.21 0.00 0.00 178.00 177.85 1a4f h GLN 38 N 0.00 0.00 0.00 1.05 -0.00 -1.92 -1.78 115.11 112.46 1a4f h GLN 38 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.66 1a4f h GLN 38 Cb 0.28 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.76 1a4f h GLN 38 CO -0.00 0.00 0.00 0.25 -0.00 0.00 0.00 178.83 179.08 1a4f n THR 39 N -2.64 0.50 0.29 1.86 -2.24 -0.03 -3.34 114.28 108.68 1a4f n THR 39 Ca 0.01 -0.11 0.16 0.00 -2.27 0.00 0.00 64.05 61.84 1a4f n THR 39 Cb 0.22 -0.67 0.86 0.00 -2.10 0.00 0.00 70.33 68.64 1a4f n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1a4f h LYS 40 N 0.00 0.00 -0.19 -0.78 1.57 -1.51 -2.80 116.57 112.86 1a4f h LYS 40 Ca 0.00 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.84 1a4f h LYS 40 Cb 0.60 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.90 1a4f h LYS 40 CO 0.00 0.06 0.27 1.15 -0.57 0.00 0.00 179.45 180.36 1a4f h THR 41 N 0.00 0.33 -0.01 -0.16 2.02 -1.75 -1.77 112.91 111.58 1a4f h THR 41 Ca -0.00 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.18 1a4f h THR 41 Cb 0.24 0.77 0.00 0.00 -1.74 0.00 0.00 68.15 67.42 1a4f h THR 41 CO 0.01 0.00 -0.36 -1.22 0.37 0.00 0.00 175.52 174.32 1a4f n TYR 42 N -3.57 0.00 -2.78 3.16 4.01 -1.06 -4.25 117.16 112.68 1a4f n TYR 42 Ca 0.02 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.56 1a4f n TYR 42 Cb 0.39 -0.10 -0.01 0.00 -0.31 0.00 0.00 39.34 39.31 1a4f n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1a4f n PHE 43 N -0.61 2.15 0.18 -0.72 3.01 -0.66 -4.89 117.46 115.91 1a4f n PHE 43 Ca 0.11 -3.35 0.10 0.00 1.01 0.00 0.00 57.45 55.32 1a4f n PHE 43 Cb 0.37 -0.33 0.63 0.00 -0.01 0.00 0.00 39.48 40.14 1a4f n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1a4f h PRO 44 N 2.88 0.06 -0.09 -1.08 0.13 -1.74 -1.49 132.00 130.67 1a4f h PRO 44 Ca 0.10 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.23 1a4f h PRO 44 Cb 0.93 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.04 1a4f h PRO 44 CO 0.66 0.04 0.00 -2.39 -0.23 0.00 0.00 178.00 176.08 1a4f n HIS 45 N -4.50 0.12 -4.21 1.56 1.44 -1.26 -4.89 115.22 103.48 1a4f n HIS 45 Ca 0.00 -0.06 -0.23 0.00 -2.01 0.00 0.00 57.72 55.42 1a4f n HIS 45 Cb 0.19 0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.24 1a4f n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1a4f s PHE 46 N -1.88 2.70 -0.24 -1.40 0.40 -0.56 -5.04 117.98 111.96 1a4f s PHE 46 Ca 0.26 -0.31 -0.26 0.00 -0.60 0.00 0.00 56.93 56.03 1a4f s PHE 46 Cb 0.13 -1.43 -0.00 0.00 0.51 0.00 0.00 43.02 42.23 1a4f s PHE 46 CO 0.20 0.48 0.88 0.34 0.70 0.00 0.00 175.22 177.82 1a4f s ASP 47 N -3.76 6.89 -0.44 1.36 -1.08 -1.26 -4.93 116.67 113.45 1a4f s ASP 47 Ca 0.35 1.11 0.04 0.00 -0.52 0.00 0.00 52.55 53.53 1a4f s ASP 47 Cb -0.04 -2.46 0.67 0.00 -1.46 0.00 0.00 42.92 39.63 1a4f s ASP 47 CO 0.21 -0.56 1.91 0.18 0.52 0.00 0.00 175.17 177.43 1a4f n LEU 48 N 6.09 6.68 -4.78 -1.34 4.32 -1.26 -4.62 117.00 122.09 1a4f n LEU 48 Ca 0.07 -3.59 -0.37 0.00 -0.02 0.00 0.00 56.01 52.10 1a4f n LEU 48 Cb 0.47 -0.83 -0.06 0.00 -1.62 0.00 0.00 43.42 41.38 1a4f n LEU 48 CO 0.49 1.04 0.62 0.00 -1.22 0.00 0.00 177.39 178.31 1a4f s GLN 49 N -3.28 4.58 0.16 3.23 -2.07 -1.26 -4.95 119.66 116.07 1a4f s GLN 49 Ca 0.57 1.29 -0.33 0.00 -1.82 0.00 0.00 55.36 55.07 1a4f s GLN 49 Cb 0.48 -2.89 -0.16 0.00 -1.09 0.00 0.00 33.01 29.35 1a4f s GLN 49 CO 0.11 0.33 1.12 1.58 -1.32 0.00 0.00 175.29 177.12 1a4f n HIS 50 N 0.74 1.15 -1.13 9.60 -0.00 -1.26 0.28 115.22 124.60 1a4f n HIS 50 Ca 0.01 0.72 -0.04 0.00 -0.00 0.00 0.00 57.72 58.40 1a4f n HIS 50 Cb 0.50 -2.25 -0.02 0.00 -0.00 0.00 0.00 29.99 28.22 1a4f n HIS 50 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 1a4f n GLY 51 N 1.98 0.63 3.46 1.57 0.00 -1.26 -4.98 105.19 106.59 1a4f n GLY 51 Ca 0.16 -0.20 -0.37 0.00 0.00 0.00 0.00 46.02 45.61 1a4f n GLY 51 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1a4f n SER 52 N -0.27 -1.16 0.02 1.61 3.41 0.14 -4.80 113.62 112.57 1a4f n SER 52 Ca -0.04 0.66 0.13 0.00 -0.26 0.00 0.00 58.87 59.36 1a4f n SER 52 Cb 0.31 -1.19 0.50 0.00 -0.26 0.00 0.00 64.21 63.57 1a4f n SER 52 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1a4f n ALA 53 N -2.03 2.59 0.08 7.33 0.00 -1.26 -3.24 120.51 123.98 1a4f n ALA 53 Ca 0.11 -0.15 -0.19 0.00 0.00 0.00 0.00 53.44 53.21 1a4f n ALA 53 Cb 0.49 -1.39 -0.11 0.00 0.00 0.00 0.00 19.45 18.44 1a4f n ALA 53 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1a4f h GLN 54 N 0.00 0.57 -0.48 0.00 4.20 -1.87 -2.65 115.11 114.88 1a4f h GLN 54 Ca 0.00 -0.71 0.05 0.00 0.06 0.00 0.00 58.65 58.05 1a4f h GLN 54 Cb 0.54 0.22 -0.05 0.00 0.30 0.00 0.00 27.48 28.50 1a4f h GLN 54 CO 0.00 1.30 0.21 0.82 -0.67 0.00 0.00 178.83 180.49 1a4f h ILE 55 N 0.28 0.90 -0.32 2.54 2.04 -1.81 -0.67 117.51 120.48 1a4f h ILE 55 Ca -0.15 -0.14 -0.00 0.00 1.00 0.00 0.00 64.86 65.57 1a4f h ILE 55 Cb 1.80 0.45 -0.02 0.00 -0.74 0.00 0.00 36.82 38.32 1a4f h ILE 55 CO 0.21 0.08 0.20 0.11 0.00 0.00 0.00 178.15 178.74 1a4f h LYS 56 N 0.41 0.42 -0.55 2.37 1.57 -1.61 0.81 116.57 120.00 1a4f h LYS 56 Ca 0.22 -0.03 -0.10 0.00 -1.87 0.00 0.00 60.65 58.87 1a4f h LYS 56 Cb 0.18 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 1a4f h LYS 56 CO -0.19 0.31 -0.04 0.00 -0.57 0.00 0.00 179.45 178.96 1a4f h ALA 57 N 1.09 0.89 -0.06 3.86 0.00 -1.25 -0.18 119.26 123.60 1a4f h ALA 57 Ca 0.11 -0.32 -0.15 0.00 0.00 0.00 0.00 54.91 54.56 1a4f h ALA 57 Cb -0.01 -0.21 0.01 0.00 0.00 0.00 0.00 17.79 17.58 1a4f h ALA 57 CO -0.02 0.65 -0.55 1.25 0.00 0.00 0.00 179.25 180.57 1a4f h HIS 58 N 0.88 0.67 -0.44 0.00 -0.00 -0.88 -1.30 115.15 114.10 1a4f h HIS 58 Ca 0.15 -0.32 0.09 0.00 -0.00 0.00 0.00 60.37 60.29 1a4f h HIS 58 Cb 0.58 -0.09 -0.09 0.00 -0.00 0.00 0.00 27.41 27.81 1a4f h HIS 58 CO 0.04 1.12 -0.16 0.78 -0.00 0.00 0.00 177.93 179.70 1a4f h GLY 59 N 0.04 0.21 1.01 5.26 0.00 0.70 0.69 103.07 110.98 1a4f h GLY 59 Ca -0.05 0.21 0.01 0.00 0.00 0.00 0.00 47.33 47.49 1a4f h GLY 59 CO 0.11 -0.19 0.46 1.70 0.00 0.00 0.00 176.54 178.62 1a4f h LYS 60 N -0.06 0.93 0.00 4.80 3.64 -1.01 -1.78 116.57 123.09 1a4f h LYS 60 Ca 0.21 -0.06 -0.12 0.00 -1.27 0.00 0.00 60.65 59.41 1a4f h LYS 60 Cb 0.39 -0.21 -0.02 0.00 -0.41 0.00 0.00 32.23 31.98 1a4f h LYS 60 CO -0.48 0.63 -0.58 0.87 -2.27 0.00 0.00 179.45 177.61 1a4f h LYS 61 N 0.96 0.00 0.03 1.90 1.57 0.63 -3.04 116.57 118.61 1a4f h LYS 61 Ca 0.26 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 59.04 1a4f h LYS 61 Cb -0.10 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.21 1a4f h LYS 61 CO -0.05 0.58 -0.02 0.28 -0.57 0.00 0.00 179.45 179.67 1a4f h VAL 62 N 0.00 1.10 0.00 0.50 2.07 0.10 -3.01 116.25 117.02 1a4f h VAL 62 Ca -0.01 -0.41 0.00 0.00 0.82 0.00 0.00 66.70 67.11 1a4f h VAL 62 Cb 1.05 1.37 0.00 0.00 -1.52 0.00 0.00 31.29 32.19 1a4f h VAL 62 CO 0.08 0.10 0.00 1.62 0.02 0.00 0.00 177.57 179.39 1a4f h VAL 63 N -0.22 0.00 0.00 2.57 3.04 -1.45 -2.51 116.25 117.69 1a4f h VAL 63 Ca -0.00 -0.50 -0.09 0.00 -1.01 0.00 0.00 66.70 65.10 1a4f h VAL 63 Cb 0.20 1.44 -0.01 0.00 -2.01 0.00 0.00 31.29 30.91 1a4f h VAL 63 CO 0.01 0.00 -0.42 0.00 -1.01 0.00 0.00 177.57 176.14 1a4f h ALA 64 N 2.08 1.00 -0.07 3.17 0.00 -1.42 -0.36 119.26 123.64 1a4f h ALA 64 Ca 0.00 -0.39 -0.13 0.00 0.00 0.00 0.00 54.91 54.40 1a4f h ALA 64 Cb 0.54 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1a4f h ALA 64 CO 0.00 0.53 -0.53 0.00 0.00 0.00 0.00 179.25 179.25 1a4f h ALA 65 N 1.58 0.97 0.21 0.00 0.00 -1.32 0.11 119.26 120.81 1a4f h ALA 65 Ca -0.00 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.40 1a4f h ALA 65 Cb 0.94 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1a4f h ALA 65 CO 0.06 0.68 -0.10 -0.07 0.00 0.00 0.00 179.25 179.81 1a4f h LEU 66 N 0.16 -0.24 -1.29 0.00 3.38 -1.29 -1.07 115.31 114.96 1a4f h LEU 66 Ca 0.00 -0.28 0.14 0.00 0.09 0.00 0.00 57.88 57.83 1a4f h LEU 66 Cb 0.99 0.06 -0.07 0.00 0.09 0.00 0.00 40.66 41.73 1a4f h LEU 66 CO 0.08 0.23 0.57 0.58 0.09 0.00 0.00 178.44 179.99 1a4f h VAL 67 N -0.79 0.84 0.00 1.22 2.07 -0.95 0.58 116.25 119.23 1a4f h VAL 67 Ca -0.03 -0.24 -0.07 0.00 0.82 0.00 0.00 66.70 67.18 1a4f h VAL 67 Cb 0.51 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.36 1a4f h VAL 67 CO 0.05 0.13 -0.33 -0.08 0.02 0.00 0.00 177.57 177.35 1a4f h GLU 68 N 0.69 0.00 0.00 1.57 4.57 -0.87 -0.87 114.58 119.67 1a4f h GLU 68 Ca 0.44 0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.60 1a4f h GLU 68 Cb 0.70 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.28 1a4f h GLU 68 CO -0.20 0.33 -0.74 0.00 -1.18 0.00 0.00 179.01 177.22 1a4f h ALA 69 N 1.67 0.66 -0.31 2.92 0.00 0.13 -3.07 119.26 121.25 1a4f h ALA 69 Ca -0.00 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 1a4f h ALA 69 Cb 0.94 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 1a4f h ALA 69 CO 0.04 0.11 0.18 0.28 0.00 0.00 0.00 179.25 179.86 1a4f h VAL 70 N 0.00 1.12 0.00 0.00 2.07 0.75 -1.83 116.25 118.36 1a4f h VAL 70 Ca -0.01 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 67.20 1a4f h VAL 70 Cb 1.07 0.77 0.00 0.00 -1.52 0.00 0.00 31.29 31.61 1a4f h VAL 70 CO 0.01 0.12 0.00 0.78 0.02 0.00 0.00 177.57 178.50 1a4f h ASN 71 N 0.38 0.00 -0.21 0.57 2.35 -1.20 -2.63 115.58 114.84 1a4f h ASN 71 Ca 0.11 0.00 -0.21 0.00 -0.55 0.00 0.00 56.30 55.65 1a4f h ASN 71 Cb 0.04 0.00 -0.32 0.00 0.05 0.00 0.00 38.32 38.09 1a4f h ASN 71 CO -0.02 0.00 -0.93 1.41 -1.65 0.00 0.00 177.43 176.24 1a4f n HIS 72 N -2.94 0.69 0.30 1.19 8.25 -1.12 -4.89 115.22 116.69 1a4f n HIS 72 Ca -0.02 -1.35 0.11 0.00 -0.26 0.00 0.00 57.72 56.20 1a4f n HIS 72 Cb 0.10 -0.21 0.61 0.00 1.12 0.00 0.00 29.99 31.61 1a4f n HIS 72 CO 0.00 0.00 0.00 0.97 0.64 0.00 0.00 176.34 177.95 1a4f h ILE 73 N 4.88 0.00 0.00 1.59 2.10 -0.94 1.04 117.51 126.19 1a4f h ILE 73 Ca -0.09 0.00 -0.06 0.00 1.08 0.00 0.00 64.86 65.79 1a4f h ILE 73 Cb 1.51 0.50 -0.01 0.00 -1.09 0.00 0.00 36.82 37.73 1a4f h ILE 73 CO 0.19 0.00 -0.30 0.44 -1.08 0.00 0.00 178.15 177.40 1a4f h ASP 74 N 0.00 0.00 -0.76 2.19 3.32 -1.86 -3.38 116.42 115.93 1a4f h ASP 74 Ca 0.00 0.00 -0.18 0.00 0.02 0.00 0.00 57.03 56.87 1a4f h ASP 74 Cb 0.84 0.00 -0.16 0.00 0.22 0.00 0.00 39.33 40.23 1a4f h ASP 74 CO 0.00 0.30 -0.50 -0.67 -1.72 0.00 0.00 179.24 176.65 1a4f n ASP 75 N -3.21 -3.23 -0.16 6.45 2.03 0.36 -5.01 116.55 113.78 1a4f n ASP 75 Ca 0.02 -3.01 -0.06 0.00 0.52 0.00 0.00 54.79 52.26 1a4f n ASP 75 Cb 0.62 1.72 0.12 0.00 -0.72 0.00 0.00 41.12 42.85 1a4f n ASP 75 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 1a4f h ILE 76 N 4.42 1.25 0.24 5.18 2.04 -1.69 -1.24 117.51 127.71 1a4f h ILE 76 Ca 0.01 -1.00 -0.01 0.00 1.00 0.00 0.00 64.86 64.85 1a4f h ILE 76 Cb 1.08 0.76 0.00 0.00 -0.74 0.00 0.00 36.82 37.92 1a4f h ILE 76 CO 0.11 0.37 -0.11 0.00 0.00 0.00 0.00 178.15 178.51 1a4f h ALA 77 N 1.19 -0.32 0.13 1.87 0.00 -1.94 -2.02 119.26 118.16 1a4f h ALA 77 Ca 0.17 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1a4f h ALA 77 Cb 0.43 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.34 1a4f h ALA 77 CO 0.01 -0.66 -0.09 0.78 0.00 0.00 0.00 179.25 179.30 1a4f h GLY 78 N -0.35 -0.21 1.89 0.00 0.00 -1.94 -0.96 103.07 101.49 1a4f h GLY 78 Ca -0.03 0.10 0.00 0.00 0.00 0.00 0.00 47.33 47.39 1a4f h GLY 78 CO 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 176.54 176.50 1a4f n ALA 79 N -2.23 1.64 -1.29 3.60 0.00 -0.47 -3.48 120.51 118.28 1a4f n ALA 79 Ca -0.08 -0.05 0.04 0.00 0.00 0.00 0.00 53.44 53.35 1a4f n ALA 79 Cb 0.12 -1.21 0.06 0.00 0.00 0.00 0.00 19.45 18.42 1a4f n ALA 79 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1a4f n LEU 80 N -1.44 1.19 0.25 0.00 4.77 -0.77 -4.85 117.00 116.15 1a4f n LEU 80 Ca 0.04 -1.87 0.17 0.00 -0.03 0.00 0.00 56.01 54.32 1a4f n LEU 80 Cb 0.14 -0.18 0.90 0.00 -2.33 0.00 0.00 43.42 41.95 1a4f n LEU 80 CO 0.12 0.44 1.01 0.77 -1.33 0.00 0.00 177.39 178.40 1a4f h SER 81 N 0.00 0.00 0.99 -1.43 4.64 -1.23 -0.81 113.55 115.71 1a4f h SER 81 Ca 0.00 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.24 1a4f h SER 81 Cb 1.10 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.17 1a4f h SER 81 CO 0.00 0.00 -1.06 0.07 -0.87 0.00 0.00 176.83 174.97 1a4f h LYS 82 N 0.00 0.00 0.01 4.77 5.09 -1.88 -3.14 116.57 121.41 1a4f h LYS 82 Ca 0.00 0.00 -0.22 0.00 0.09 0.00 0.00 60.65 60.52 1a4f h LYS 82 Cb 0.01 0.00 -0.03 0.00 0.10 0.00 0.00 32.23 32.31 1a4f h LYS 82 CO 0.00 0.16 -1.08 -0.07 -2.09 0.00 0.00 179.45 176.38 1a4f h LEU 83 N 0.00 0.02 -0.90 7.07 3.38 -1.58 -2.20 115.31 121.09 1a4f h LEU 83 Ca -0.07 -0.03 -0.10 0.00 0.09 0.00 0.00 57.88 57.77 1a4f h LEU 83 Cb 1.28 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 42.01 1a4f h LEU 83 CO 0.02 1.02 -0.32 0.28 0.09 0.00 0.00 178.44 179.54 1a4f h SER 84 N 0.00 0.43 0.07 -0.43 0.02 -1.30 -2.09 113.55 110.26 1a4f h SER 84 Ca -0.04 -0.16 -0.23 0.00 -0.84 0.00 0.00 61.79 60.51 1a4f h SER 84 Cb 1.80 -0.12 0.01 0.00 0.14 0.00 0.00 62.40 64.23 1a4f h SER 84 CO 0.13 0.73 -0.91 0.44 -1.14 0.00 0.00 176.83 176.09 1a4f h ASP 85 N 0.36 0.78 -0.07 3.07 3.32 -1.47 -2.62 116.42 119.79 1a4f h ASP 85 Ca 0.05 -0.58 0.02 0.00 0.02 0.00 0.00 57.03 56.54 1a4f h ASP 85 Cb 0.74 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 40.04 1a4f h ASP 85 CO 0.06 1.37 -0.05 0.25 -1.72 0.00 0.00 179.24 179.14 1a4f h LEU 86 N 0.38 -0.16 -0.27 1.55 5.85 -1.23 -1.20 115.31 120.22 1a4f h LEU 86 Ca -0.08 0.04 -0.20 0.00 0.84 0.00 0.00 57.88 58.47 1a4f h LEU 86 Cb 1.54 0.09 -0.01 0.00 0.37 0.00 0.00 40.66 42.65 1a4f h LEU 86 CO 0.17 -0.07 -0.88 0.45 -0.34 0.00 0.00 178.44 177.77 1a4f h HIS 87 N -0.06 0.39 0.07 1.25 3.86 -1.43 0.41 115.15 119.63 1a4f h HIS 87 Ca 0.05 -0.21 -0.26 0.00 -1.16 0.00 0.00 60.37 58.78 1a4f h HIS 87 Cb 0.13 -0.05 -0.02 0.00 1.06 0.00 0.00 27.41 28.53 1a4f h HIS 87 CO -0.16 1.01 -1.41 0.00 0.86 0.00 0.00 177.93 178.24 1a4f h ALA 88 N 0.92 0.26 0.00 2.45 0.00 -1.48 0.65 119.26 122.06 1a4f h ALA 88 Ca -0.05 -1.17 -0.24 0.00 0.00 0.00 0.00 54.91 53.44 1a4f h ALA 88 Cb 1.50 0.61 -0.04 0.00 0.00 0.00 0.00 17.79 19.86 1a4f h ALA 88 CO 0.14 0.84 -1.33 0.94 0.00 0.00 0.00 179.25 179.85 1a4f n GLN 89 N -4.06 0.57 0.03 0.00 -0.06 -0.55 -3.62 117.38 109.69 1a4f n GLN 89 Ca -0.29 0.56 -0.03 0.00 -2.00 0.00 0.00 57.00 55.25 1a4f n GLN 89 Cb 0.83 -1.74 -0.01 0.00 -4.06 0.00 0.00 30.24 25.25 1a4f n GLN 89 CO 0.00 0.00 0.00 -0.22 -0.20 0.00 0.00 177.06 176.64 1a4f h LYS 90 N -0.97 -0.17 0.00 3.69 3.64 -1.13 -3.37 116.57 118.26 1a4f h LYS 90 Ca -0.36 0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 58.99 1a4f h LYS 90 Cb 1.34 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 33.19 1a4f h LYS 90 CO -0.21 -0.11 -0.17 -0.07 -2.27 0.00 0.00 179.45 176.62 1a4f h LEU 91 N -1.04 0.00 -2.00 5.20 3.38 -0.31 -3.48 115.31 117.05 1a4f h LEU 91 Ca -0.02 0.00 -0.41 0.00 0.09 0.00 0.00 57.88 57.54 1a4f h LEU 91 Cb 0.13 0.00 0.06 0.00 0.09 0.00 0.00 40.66 40.95 1a4f h LEU 91 CO 0.03 0.17 -0.85 -1.14 0.09 0.00 0.00 178.44 176.74 1a4f n ARG 92 N -3.16 -4.22 -2.50 1.13 3.00 -0.38 -4.94 116.66 105.60 1a4f n ARG 92 Ca 0.03 0.61 -0.41 0.00 -0.00 0.00 0.00 57.85 58.08 1a4f n ARG 92 Cb 0.57 -5.07 -0.04 0.00 0.00 0.00 0.00 32.46 27.92 1a4f n ARG 92 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1a4f s VAL 93 N -3.64 3.70 0.17 5.15 1.01 0.21 -4.97 120.40 122.04 1a4f s VAL 93 Ca 0.09 1.57 -0.31 0.00 0.00 0.00 0.00 61.98 63.33 1a4f s VAL 93 Cb -0.02 -4.00 -0.09 0.00 0.00 0.00 0.00 36.38 32.26 1a4f s VAL 93 CO 0.82 0.32 1.45 -0.62 0.00 0.00 0.00 175.10 177.06 1a4f s ASP 94 N -0.45 6.72 0.54 3.32 -1.08 -1.26 -4.88 116.67 119.58 1a4f s ASP 94 Ca 0.47 2.51 0.30 0.00 -0.52 0.00 0.00 52.55 55.31 1a4f s ASP 94 Cb -0.30 -2.60 1.46 0.00 -1.46 0.00 0.00 42.92 40.02 1a4f s ASP 94 CO 0.37 -0.70 1.92 -0.65 0.52 0.00 0.00 175.17 176.63 1a4f h PRO 95 N 6.20 0.00 0.00 4.34 0.11 -1.97 -2.19 132.00 138.49 1a4f h PRO 95 Ca -0.43 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.65 1a4f h PRO 95 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 1a4f h PRO 95 CO 0.85 0.00 -0.10 -0.39 -0.21 0.00 0.00 178.00 178.15 1a4f h VAL 96 N 0.00 1.07 0.00 3.15 -1.51 -2.01 -1.44 116.25 115.51 1a4f h VAL 96 Ca 0.35 -0.34 -0.06 0.00 -1.23 0.00 0.00 66.70 65.41 1a4f h VAL 96 Cb 1.45 1.19 -0.01 0.00 -2.13 0.00 0.00 31.29 31.79 1a4f h VAL 96 CO -0.00 0.10 -0.30 0.78 -1.23 0.00 0.00 177.57 176.91 1a4f h ASN 97 N 0.00 0.00 0.77 4.19 4.21 -1.78 -1.99 115.58 120.98 1a4f h ASN 97 Ca -0.00 0.00 -0.08 0.00 1.21 0.00 0.00 56.30 57.43 1a4f h ASN 97 Cb 0.18 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.37 1a4f h ASN 97 CO 0.01 0.30 -0.38 -0.26 -1.29 0.00 0.00 177.43 175.82 1a4f h PHE 98 N 0.00 0.00 0.00 1.19 -1.00 -1.42 -1.63 116.94 114.08 1a4f h PHE 98 Ca -0.00 0.00 -0.13 0.00 2.81 0.00 0.00 57.97 60.65 1a4f h PHE 98 Cb 0.57 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 40.11 1a4f h PHE 98 CO 0.00 0.38 -0.62 0.87 -1.61 0.00 0.00 178.31 177.33 1a4f h LYS 99 N 0.00 0.00 -0.22 1.51 1.57 -1.41 -1.70 116.57 116.32 1a4f h LYS 99 Ca -0.00 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.73 1a4f h LYS 99 Cb 0.86 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.16 1a4f h LYS 99 CO 0.05 0.62 -0.05 0.74 -0.57 0.00 0.00 179.45 180.24 1a4f h PHE 100 N 0.00 0.47 0.14 -1.35 0.04 -1.43 -2.69 116.94 112.12 1a4f h PHE 100 Ca -0.01 -0.10 -0.01 0.00 2.80 0.00 0.00 57.97 60.66 1a4f h PHE 100 Cb 1.25 -0.12 0.00 0.00 2.20 0.00 0.00 35.95 39.28 1a4f h PHE 100 CO 0.00 0.65 -0.07 1.25 -0.60 0.00 0.00 178.31 179.55 1a4f h LEU 101 N 0.16 -0.15 -0.58 1.54 5.85 -1.24 -2.88 115.31 118.01 1a4f h LEU 101 Ca 0.06 -0.21 0.10 0.00 0.84 0.00 0.00 57.88 58.67 1a4f h LEU 101 Cb 0.50 0.04 -0.08 0.00 0.37 0.00 0.00 40.66 41.49 1a4f h LEU 101 CO 0.02 0.13 0.16 1.23 -0.34 0.00 0.00 178.44 179.64 1a4f h GLY 102 N -0.45 0.76 0.95 3.75 0.00 -1.32 -2.33 103.07 104.42 1a4f h GLY 102 Ca -0.02 -0.06 -0.03 0.00 0.00 0.00 0.00 47.33 47.23 1a4f h GLY 102 CO 0.03 -0.07 0.16 0.84 0.00 0.00 0.00 176.54 177.50 1a4f h HIS 103 N 0.31 0.64 0.00 5.60 -0.00 -1.46 -2.66 115.15 117.58 1a4f h HIS 103 Ca 0.30 -0.05 -0.07 0.00 -0.00 0.00 0.00 60.37 60.55 1a4f h HIS 103 Cb 0.41 -0.19 -0.01 0.00 -0.00 0.00 0.00 27.41 27.62 1a4f h HIS 103 CO -0.21 0.57 -0.34 0.00 -0.00 0.00 0.00 177.93 177.94 1a4f h PHE 105 N 0.00 0.74 -0.75 0.00 3.57 -1.19 -2.88 116.94 116.44 1a4f h PHE 105 Ca -0.00 -0.26 -0.01 0.00 3.53 0.00 0.00 57.97 61.23 1a4f h PHE 105 Cb 0.64 -0.14 -0.04 0.00 2.79 0.00 0.00 35.95 39.20 1a4f h PHE 105 CO 0.00 1.00 0.44 -0.07 -2.23 0.00 0.00 178.31 177.45 1a4f h LEU 106 N 0.27 0.90 -0.90 0.59 3.38 -1.12 -1.17 115.31 117.27 1a4f h LEU 106 Ca 0.01 -0.06 -0.09 0.00 0.09 0.00 0.00 57.88 57.84 1a4f h LEU 106 Cb 0.94 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.44 1a4f h LEU 106 CO 0.08 0.70 -0.11 0.58 0.09 0.00 0.00 178.44 179.78 1a4f h VAL 107 N 1.03 1.25 0.15 1.22 2.07 -1.54 0.45 116.25 120.89 1a4f h VAL 107 Ca 0.27 -1.12 -0.26 0.00 0.82 0.00 0.00 66.70 66.41 1a4f h VAL 107 Cb -0.02 1.07 0.03 0.00 -1.52 0.00 0.00 31.29 30.84 1a4f h VAL 107 CO -0.05 0.38 -1.12 0.58 0.02 0.00 0.00 177.57 177.38 1a4f h VAL 108 N 0.63 1.36 0.00 2.57 2.07 -1.02 -2.57 116.25 119.30 1a4f h VAL 108 Ca 0.11 -2.50 -0.05 0.00 0.82 0.00 0.00 66.70 65.07 1a4f h VAL 108 Cb 0.55 2.92 -0.01 0.00 -1.52 0.00 0.00 31.29 33.24 1a4f h VAL 108 CO 0.03 0.74 -0.26 -0.37 0.02 0.00 0.00 177.57 177.74 1a4f h VAL 109 N 0.02 0.75 0.04 2.57 -1.51 -1.18 -2.10 116.25 114.84 1a4f h VAL 109 Ca -0.18 -1.07 -0.22 0.00 -1.23 0.00 0.00 66.70 64.00 1a4f h VAL 109 Cb 1.85 1.67 -0.02 0.00 -2.13 0.00 0.00 31.29 32.66 1a4f h VAL 109 CO 0.21 0.25 -1.02 0.00 -1.23 0.00 0.00 177.57 175.79 1a4f h ALA 110 N 1.74 0.35 -0.32 5.19 0.00 -0.79 0.31 119.26 125.74 1a4f h ALA 110 Ca -0.00 -0.84 -0.14 0.00 0.00 0.00 0.00 54.91 53.93 1a4f h ALA 110 Cb 0.65 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 1a4f h ALA 110 CO 0.03 1.07 -0.35 0.82 0.00 0.00 0.00 179.25 180.82 1a4f h ILE 111 N 0.05 1.28 0.02 0.00 2.04 -1.21 -3.26 117.51 116.42 1a4f h ILE 111 Ca -0.05 -1.51 -0.37 0.00 1.00 0.00 0.00 64.86 63.93 1a4f h ILE 111 Cb 1.73 1.41 -0.06 0.00 -0.74 0.00 0.00 36.82 39.16 1a4f h ILE 111 CO 0.15 0.49 -2.33 1.41 0.00 0.00 0.00 178.15 177.87 1a4f n HIS 112 N -4.06 0.24 -3.21 1.37 8.25 -0.81 -4.72 115.22 112.28 1a4f n HIS 112 Ca -0.01 0.06 -0.24 0.00 -0.26 0.00 0.00 57.72 57.27 1a4f n HIS 112 Cb 0.50 -1.04 -0.06 0.00 1.12 0.00 0.00 29.99 30.52 1a4f n HIS 112 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1a4f n HIS 113 N -3.12 1.29 -0.13 4.41 8.25 0.11 -4.97 115.22 121.05 1a4f n HIS 113 Ca -0.38 -3.82 -0.04 0.00 -0.26 0.00 0.00 57.72 53.22 1a4f n HIS 113 Cb 1.05 -0.43 0.03 0.00 1.12 0.00 0.00 29.99 31.75 1a4f n HIS 113 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1a4f h PRO 114 N 3.67 0.02 0.00 -0.41 0.13 -1.64 -1.74 132.00 132.02 1a4f h PRO 114 Ca 0.12 -0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.23 1a4f h PRO 114 Cb 0.80 -0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.92 1a4f h PRO 114 CO 0.61 0.01 -0.06 0.66 -0.23 0.00 0.00 178.00 178.99 1a4f h SER 115 N 0.02 0.00 0.60 1.44 4.64 -1.92 -1.65 113.55 116.68 1a4f h SER 115 Ca 0.21 0.00 -0.18 0.00 -0.47 0.00 0.00 61.79 61.35 1a4f h SER 115 Cb 0.32 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.40 1a4f h SER 115 CO -0.43 0.06 -0.81 0.00 -0.87 0.00 0.00 176.83 174.78 1a4f h ALA 116 N 1.94 0.63 -0.41 5.18 0.00 -1.70 -3.37 119.26 121.53 1a4f h ALA 116 Ca -0.00 -0.69 -0.72 0.00 0.00 0.00 0.00 54.91 53.50 1a4f h ALA 116 Cb 0.57 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 18.19 1a4f h ALA 116 CO 0.01 0.90 2.77 -0.11 0.00 0.00 0.00 179.25 182.82 1a4f n LEU 117 N -3.68 7.30 0.00 0.00 7.94 -0.62 -4.81 117.00 123.13 1a4f n LEU 117 Ca -0.03 -4.47 -0.30 0.00 -1.11 0.00 0.00 56.01 50.11 1a4f n LEU 117 Cb 0.76 -1.53 0.21 0.00 0.53 0.00 0.00 43.42 43.38 1a4f n LEU 117 CO 0.46 1.51 0.89 0.35 -1.11 0.00 0.00 177.39 179.49 1a4f n THR 118 N 3.71 0.00 0.11 1.96 -2.24 -1.26 -4.73 114.28 111.83 1a4f n THR 118 Ca 0.54 -0.99 -0.02 0.00 -2.27 0.00 0.00 64.05 61.31 1a4f n THR 118 Cb 0.33 -1.50 0.22 0.00 -2.10 0.00 0.00 70.33 67.27 1a4f n THR 118 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1a4f h ALA 119 N -1.78 1.08 0.03 6.98 0.00 -1.97 -1.01 119.26 122.58 1a4f h ALA 119 Ca -0.43 -0.44 -0.21 0.00 0.00 0.00 0.00 54.91 53.82 1a4f h ALA 119 Cb 1.19 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1a4f h ALA 119 CO 0.31 0.62 -0.96 0.93 0.00 0.00 0.00 179.25 180.14 1a4f h GLU 120 N 0.15 0.17 -0.28 0.00 5.08 -1.98 -1.35 114.58 116.37 1a4f h GLU 120 Ca 0.01 -0.22 -0.14 0.00 -1.00 0.00 0.00 59.36 58.01 1a4f h GLU 120 Cb 0.88 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.19 1a4f h GLU 120 CO 0.07 1.01 -0.40 0.28 -1.00 0.00 0.00 179.01 178.97 1a4f h VAL 121 N 0.08 1.29 -0.09 3.13 2.07 -1.84 -2.30 116.25 118.60 1a4f h VAL 121 Ca -0.05 -1.57 0.04 0.00 0.82 0.00 0.00 66.70 65.94 1a4f h VAL 121 Cb 1.63 1.50 -0.06 0.00 -1.52 0.00 0.00 31.29 32.84 1a4f h VAL 121 CO 0.15 0.50 -0.32 -0.74 0.02 0.00 0.00 177.57 177.18 1a4f h HIS 122 N 0.56 -0.88 0.00 1.57 6.17 -1.13 0.37 115.15 121.80 1a4f h HIS 122 Ca 0.05 0.03 -0.02 0.00 0.71 0.00 0.00 60.37 61.14 1a4f h HIS 122 Cb 0.93 0.40 -0.00 0.00 2.52 0.00 0.00 27.41 31.26 1a4f h HIS 122 CO 0.04 -0.40 -0.12 0.00 0.71 0.00 0.00 177.93 178.17 1a4f h ALA 123 N 0.37 1.51 0.22 5.26 0.00 -1.00 -1.51 119.26 124.12 1a4f h ALA 123 Ca 0.08 -0.11 -0.34 0.00 0.00 0.00 0.00 54.91 54.55 1a4f h ALA 123 Cb 0.55 -0.02 0.03 0.00 0.00 0.00 0.00 17.79 18.35 1a4f h ALA 123 CO -0.32 0.14 -1.56 0.77 0.00 0.00 0.00 179.25 178.28 1a4f h SER 124 N 0.00 0.74 -0.58 0.00 0.02 -0.49 -2.54 113.55 110.70 1a4f h SER 124 Ca -0.00 -0.88 -0.04 0.00 -0.84 0.00 0.00 61.79 60.03 1a4f h SER 124 Cb 0.25 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 62.53 1a4f h SER 124 CO 0.02 1.71 0.22 -0.07 -1.14 0.00 0.00 176.83 177.56 1a4f h LEU 125 N 0.13 0.82 -0.47 5.07 3.38 -0.19 -0.95 115.31 123.09 1a4f h LEU 125 Ca -0.28 -0.18 -0.02 0.00 0.09 0.00 0.00 57.88 57.49 1a4f h LEU 125 Cb 2.14 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 42.65 1a4f h LEU 125 CO 0.24 0.78 0.22 -0.78 0.09 0.00 0.00 178.44 178.99 1a4f h ASP 126 N 0.81 0.62 0.20 -0.43 1.82 -1.32 -1.79 116.42 116.32 1a4f h ASP 126 Ca 0.19 -0.13 -0.08 0.00 -0.39 0.00 0.00 57.03 56.63 1a4f h ASP 126 Cb 0.23 -0.16 -0.01 0.00 0.68 0.00 0.00 39.33 40.07 1a4f h ASP 126 CO -0.01 0.58 -0.29 0.11 -1.61 0.00 0.00 179.24 178.01 1a4f h LYS 127 N 0.62 0.16 -0.08 0.28 1.57 -1.07 -1.97 116.57 116.07 1a4f h LYS 127 Ca 0.16 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.88 1a4f h LYS 127 Cb 0.12 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.42 1a4f h LYS 127 CO -0.02 0.44 0.02 0.35 -0.57 0.00 0.00 179.45 179.67 1a4f h PHE 128 N 0.14 0.13 -0.73 -1.35 3.57 -0.66 -1.77 116.94 116.26 1a4f h PHE 128 Ca 0.02 -0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.52 1a4f h PHE 128 Cb 0.59 -0.04 -0.04 0.00 2.79 0.00 0.00 35.95 39.26 1a4f h PHE 128 CO 0.01 0.28 0.48 -0.07 -2.23 0.00 0.00 178.31 176.78 1a4f h LEU 129 N -0.07 0.82 -0.86 0.59 3.38 -1.17 0.71 115.31 118.72 1a4f h LEU 129 Ca 0.02 -0.02 -0.11 0.00 0.09 0.00 0.00 57.88 57.87 1a4f h LEU 129 Cb 0.22 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 1a4f h LEU 129 CO -0.00 0.59 -0.53 0.00 0.09 0.00 0.00 178.44 178.59 1a4f h ALA 131 N 1.47 0.09 -0.56 0.00 0.00 0.12 -2.89 119.26 117.49 1a4f h ALA 131 Ca -0.01 -0.81 -0.09 0.00 0.00 0.00 0.00 54.91 54.00 1a4f h ALA 131 Cb 1.00 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 1a4f h ALA 131 CO 0.07 0.81 -0.02 0.28 0.00 0.00 0.00 179.25 180.39 1a4f h VAL 132 N 0.18 1.26 -0.65 0.00 2.07 -0.42 -1.83 116.25 116.86 1a4f h VAL 132 Ca -0.16 -1.14 0.06 0.00 0.82 0.00 0.00 66.70 66.29 1a4f h VAL 132 Cb 1.90 0.85 -0.05 0.00 -1.52 0.00 0.00 31.29 32.46 1a4f h VAL 132 CO 0.22 0.41 0.36 1.23 0.02 0.00 0.00 177.57 179.80 1a4f h GLY 133 N 0.99 0.95 0.93 2.17 0.00 -0.83 -1.53 103.07 105.75 1a4f h GLY 133 Ca 0.16 -0.25 -0.08 0.00 0.00 0.00 0.00 47.33 47.17 1a4f h GLY 133 CO 0.03 0.15 -0.09 -0.84 0.00 0.00 0.00 176.54 175.79 1a4f h THR 134 N 0.66 1.28 -0.04 4.70 2.02 -1.37 -2.15 112.91 118.01 1a4f h THR 134 Ca 0.29 -1.15 -0.01 0.00 0.77 0.00 0.00 66.41 66.32 1a4f h THR 134 Cb 0.19 1.33 -0.00 0.00 -1.74 0.00 0.00 68.15 67.93 1a4f h THR 134 CO -0.18 0.37 -0.00 0.58 0.37 0.00 0.00 175.52 176.66 1a4f h VAL 135 N 0.43 1.25 0.00 3.16 2.07 -1.13 -1.55 116.25 120.48 1a4f h VAL 135 Ca 0.08 -0.77 0.00 0.00 0.82 0.00 0.00 66.70 66.83 1a4f h VAL 135 Cb 0.59 1.69 0.00 0.00 -1.52 0.00 0.00 31.29 32.05 1a4f h VAL 135 CO 0.03 0.21 0.00 0.18 0.02 0.00 0.00 177.57 178.01 1a4f n LEU 136 N -4.88 0.00 0.00 2.57 4.77 -0.59 -1.75 117.00 117.11 1a4f n LEU 136 Ca -0.07 0.27 0.00 0.00 -0.03 0.00 0.00 56.01 56.18 1a4f n LEU 136 Cb 0.19 -0.27 0.00 0.00 -2.33 0.00 0.00 43.42 41.00 1a4f n LEU 136 CO 0.34 -0.21 0.18 0.35 -1.33 0.00 0.00 177.39 176.72 1a4f n THR 137 N -1.27 0.00 -0.27 -5.08 -2.24 -0.81 -3.95 114.28 100.65 1a4f n THR 137 Ca 0.03 -0.50 0.21 0.00 -2.27 0.00 0.00 64.05 61.52 1a4f n THR 137 Cb 0.05 1.00 0.52 0.00 -2.10 0.00 0.00 70.33 69.81 1a4f n THR 137 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1a4f h ALA 138 N 0.00 2.26 -0.05 6.98 0.00 -0.43 -2.88 119.26 125.14 1a4f h ALA 138 Ca 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 54.91 54.78 1a4f h ALA 138 Cb 0.00 -0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.73 1a4f h ALA 138 CO 0.00 -0.59 -0.19 1.63 0.00 0.00 0.00 179.25 180.10 1a4f n LYS 139 N -4.53 1.70 0.00 0.00 4.01 -1.26 -2.47 118.16 115.61 1a4f n LYS 139 Ca 0.21 -0.78 0.00 0.00 -0.51 0.00 0.00 58.31 57.23 1a4f n LYS 139 Cb 0.78 -1.68 0.00 0.00 -0.51 0.00 0.00 35.03 33.62 1a4f n LYS 139 CO 0.00 0.00 0.00 0.66 -1.11 0.00 0.00 177.40 176.95 1a4f n TYR 140 N 2.01 0.00 0.43 2.13 4.01 -1.09 -4.68 117.16 119.98 1a4f n TYR 140 Ca 0.29 0.00 0.05 0.00 -0.16 0.00 0.00 57.90 58.09 1a4f n TYR 140 Cb 0.75 0.00 0.04 0.00 -0.31 0.00 0.00 39.34 39.83 1a4f n TYR 140 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94