#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d4a s ALA 6 N 0.00 2.92 0.20 -1.18 0.00 -1.26 -4.76 121.76 117.68 3d4a s ALA 6 Ca 0.00 0.75 -0.08 0.00 0.00 0.00 0.00 51.96 52.63 3d4a s ALA 6 Cb 0.00 -3.31 -0.07 0.00 0.00 0.00 0.00 23.12 19.74 3d4a s ALA 6 CO 0.00 -0.45 0.50 -0.51 0.00 0.00 0.00 175.76 175.30 3d4a s ASP 7 N -1.68 6.59 -0.03 0.00 1.01 -1.26 -0.65 116.67 120.64 3d4a s ASP 7 Ca 0.65 0.82 -0.01 0.00 0.71 0.00 0.00 52.55 54.72 3d4a s ASP 7 Cb -0.22 -2.19 0.03 0.00 1.01 0.00 0.00 42.92 41.55 3d4a s ASP 7 CO 0.27 -0.04 0.04 0.54 0.21 0.00 0.00 175.17 176.19 3d4a s VAL 8 N -1.77 -0.02 0.33 -1.27 0.11 -0.48 -4.89 120.40 112.42 3d4a s VAL 8 Ca 0.45 0.28 -0.29 0.00 -2.93 0.00 0.00 61.98 59.49 3d4a s VAL 8 Cb -0.11 -0.16 -0.11 0.00 -1.53 0.00 0.00 36.38 34.47 3d4a s VAL 8 CO 0.22 0.14 1.41 0.00 -3.33 0.00 0.00 175.10 173.54 3d4a h ARG 10 N 3.65 0.85 0.00 0.00 1.12 -0.66 -2.27 114.38 117.07 3d4a h ARG 10 Ca -0.49 -0.05 0.00 0.00 -1.11 0.00 0.00 59.98 58.33 3d4a h ARG 10 Cb 1.23 -0.19 0.00 0.00 -0.01 0.00 0.00 29.97 31.00 3d4a h ARG 10 CO 0.68 0.56 0.00 1.79 -3.11 0.00 0.00 179.97 179.89 3d4a h THR 11 N 0.87 0.00 -0.02 0.20 1.35 -1.79 -2.32 112.91 111.21 3d4a h THR 11 Ca 0.48 -0.36 0.00 0.00 -0.55 0.00 0.00 66.41 65.98 3d4a h THR 11 Cb 0.51 1.21 0.00 0.00 -1.73 0.00 0.00 68.15 68.14 3d4a h THR 11 CO -0.28 0.00 -0.39 0.29 -0.25 0.00 0.00 175.52 174.89 3d4a n LYS 12 N -2.59 1.25 -1.40 4.72 5.02 -0.86 -4.93 118.16 119.37 3d4a n LYS 12 Ca 0.02 -0.99 -0.32 0.00 -2.02 0.00 0.00 58.31 54.99 3d4a n LYS 12 Cb 0.27 -1.48 0.09 0.00 -0.02 0.00 0.00 35.03 33.89 3d4a n LYS 12 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3d4a s LEU 13 N -2.43 3.19 0.47 -0.35 1.43 -0.87 -5.00 118.68 115.12 3d4a s LEU 13 Ca 0.21 2.04 -0.25 0.00 -1.03 0.00 0.00 54.13 55.11 3d4a s LEU 13 Cb 0.19 -4.55 -0.08 0.00 0.03 0.00 0.00 46.19 41.78 3d4a s LEU 13 CO 0.53 -2.08 1.42 -2.84 0.23 0.00 0.00 176.35 173.61 3d4a s PRO 14 N -4.37 3.59 0.60 1.29 0.02 -1.26 -4.82 135.00 130.05 3d4a s PRO 14 Ca 0.67 2.39 0.29 0.00 0.02 0.00 0.00 61.00 64.36 3d4a s PRO 14 Cb -0.21 -2.59 1.48 0.00 0.02 0.00 0.00 34.50 33.20 3d4a s PRO 14 CO 0.49 -0.88 1.90 0.66 -0.33 0.00 0.00 177.00 178.83 3d4a h SER 15 N 2.18 0.00 0.53 2.53 4.64 -1.95 0.15 113.55 121.64 3d4a h SER 15 Ca -0.51 0.00 -0.26 0.00 -0.47 0.00 0.00 61.79 60.55 3d4a h SER 15 Cb 1.27 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.37 3d4a h SER 15 CO 0.60 0.00 -1.16 1.56 -0.87 0.00 0.00 176.83 176.96 3d4a h GLN 16 N 0.00 0.32 -0.38 4.77 7.50 -1.90 -1.06 115.11 124.36 3d4a h GLN 16 Ca 0.19 -0.48 -0.01 0.00 0.50 0.00 0.00 58.65 58.86 3d4a h GLN 16 Cb 1.13 0.17 -0.02 0.00 0.05 0.00 0.00 27.48 28.80 3d4a h GLN 16 CO -0.00 1.19 0.20 0.00 -1.50 0.00 0.00 178.83 178.72 3d4a h ALA 17 N 0.61 1.64 -0.02 3.87 0.00 -1.30 -1.41 119.26 122.65 3d4a h ALA 17 Ca -0.12 -0.07 -0.23 0.00 0.00 0.00 0.00 54.91 54.49 3d4a h ALA 17 Cb 1.86 -0.16 0.01 0.00 0.00 0.00 0.00 17.79 19.50 3d4a h ALA 17 CO 0.20 0.31 -0.93 1.96 0.00 0.00 0.00 179.25 180.78 3d4a h GLN 18 N 0.53 0.48 -0.57 0.00 4.20 -1.39 -2.38 115.11 115.98 3d4a h GLN 18 Ca 0.14 -0.49 0.04 0.00 0.06 0.00 0.00 58.65 58.39 3d4a h GLN 18 Cb 0.03 0.14 -0.04 0.00 0.30 0.00 0.00 27.48 27.90 3d4a h GLN 18 CO -0.02 1.14 0.31 -0.44 -0.67 0.00 0.00 178.83 179.15 3d4a h ASP 19 N 0.28 0.48 -0.55 1.46 3.32 -0.72 -1.58 116.42 119.11 3d4a h ASP 19 Ca -0.08 0.02 -0.04 0.00 0.02 0.00 0.00 57.03 56.95 3d4a h ASP 19 Cb 1.56 -0.08 -0.02 0.00 0.22 0.00 0.00 39.33 41.01 3d4a h ASP 19 CO 0.17 0.33 0.19 0.74 -1.72 0.00 0.00 179.24 178.94 3d4a h THR 20 N 0.61 1.23 -0.66 0.35 2.02 -1.28 -1.34 112.91 113.83 3d4a h THR 20 Ca 0.24 -0.76 0.04 0.00 0.77 0.00 0.00 66.41 66.70 3d4a h THR 20 Cb 0.10 0.69 -0.04 0.00 -1.74 0.00 0.00 68.15 67.16 3d4a h THR 20 CO -0.14 0.29 0.44 -0.07 0.37 0.00 0.00 175.52 176.40 3d4a h LEU 21 N 0.77 0.67 -0.49 2.58 3.38 -1.11 -0.69 115.31 120.42 3d4a h LEU 21 Ca 0.18 -0.01 -0.14 0.00 0.09 0.00 0.00 57.88 58.00 3d4a h LEU 21 Cb 0.25 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 3d4a h LEU 21 CO -0.01 0.46 -0.29 0.00 0.09 0.00 0.00 178.44 178.69 3d4a h ALA 22 N 1.62 0.68 -0.74 1.53 0.00 -0.97 -2.27 119.26 119.11 3d4a h ALA 22 Ca 0.27 -0.42 -0.00 0.00 0.00 0.00 0.00 54.91 54.76 3d4a h ALA 22 Cb 0.09 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.70 3d4a h ALA 22 CO -0.08 0.67 0.46 -0.07 0.00 0.00 0.00 179.25 180.23 3d4a h LEU 23 N 0.78 0.88 -0.37 0.00 3.38 -0.35 -2.35 115.31 117.28 3d4a h LEU 23 Ca 0.09 -0.05 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 3d4a h LEU 23 Cb 0.87 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.38 3d4a h LEU 23 CO 0.08 0.67 0.14 0.40 0.09 0.00 0.00 178.44 179.82 3d4a h ILE 24 N 1.01 1.20 -0.23 1.22 2.04 -1.06 0.17 117.51 121.86 3d4a h ILE 24 Ca 0.27 -0.62 0.07 0.00 1.00 0.00 0.00 64.86 65.57 3d4a h ILE 24 Cb -0.06 0.90 -0.01 0.00 -0.74 0.00 0.00 36.82 36.92 3d4a h ILE 24 CO -0.05 0.22 0.20 0.00 0.00 0.00 0.00 178.15 178.51 3d4a h ALA 25 N 0.98 2.03 0.00 1.87 0.00 -1.33 -1.94 119.26 120.88 3d4a h ALA 25 Ca 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.03 3d4a h ALA 25 Cb 0.21 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.01 3d4a h ALA 25 CO -0.01 -0.31 -0.44 1.63 0.00 0.00 0.00 179.25 180.12 3d4a n LYS 26 N -4.13 0.05 -3.53 0.00 5.02 -0.52 -4.94 118.16 110.11 3d4a n LYS 26 Ca 0.03 0.02 -0.21 0.00 -2.02 0.00 0.00 58.31 56.13 3d4a n LYS 26 Cb 0.34 -1.54 0.08 0.00 -0.02 0.00 0.00 35.03 33.89 3d4a n LYS 26 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3d4a n ASN 27 N -1.62 -4.01 0.00 4.39 4.13 -0.73 -4.82 115.26 112.60 3d4a n ASN 27 Ca 0.05 -0.60 0.00 0.00 1.68 0.00 0.00 54.58 55.71 3d4a n ASN 27 Cb 0.36 -5.00 0.00 0.00 -1.54 0.00 0.00 39.78 33.59 3d4a n ASN 27 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3d4a n GLY 28 N -1.56 -0.79 3.77 7.41 0.00 0.48 -4.79 105.19 109.72 3d4a n GLY 28 Ca -0.15 -1.25 -0.36 0.00 0.00 0.00 0.00 46.02 44.26 3d4a n GLY 28 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3d4a s PRO 29 N 0.00 3.64 -0.17 1.61 0.04 -1.26 -4.96 135.00 133.90 3d4a s PRO 29 Ca 0.00 1.69 -0.17 0.00 0.04 0.00 0.00 61.00 62.57 3d4a s PRO 29 Cb 0.00 -2.26 -0.04 0.00 0.04 0.00 0.00 34.50 32.24 3d4a s PRO 29 CO 0.00 -0.63 0.42 0.71 0.04 0.00 0.00 177.00 177.54 3d4a s TYR 30 N -1.64 3.42 0.18 0.56 1.51 -1.26 -5.02 117.35 115.10 3d4a s TYR 30 Ca 0.67 0.71 0.02 0.00 -1.01 0.00 0.00 57.07 57.45 3d4a s TYR 30 Cb -0.26 -2.53 0.05 0.00 -0.11 0.00 0.00 41.96 39.11 3d4a s TYR 30 CO 0.31 0.05 1.42 -1.00 -1.11 0.00 0.00 175.55 175.22 3d4a h PRO 31 N 7.13 0.23 -6.18 -1.71 0.13 -1.98 -3.47 132.00 126.15 3d4a h PRO 31 Ca -0.38 -0.22 -0.66 0.00 -0.87 0.00 0.00 66.00 63.87 3d4a h PRO 31 Cb 1.17 0.06 -0.13 0.00 0.13 0.00 0.00 31.00 32.22 3d4a h PRO 31 CO 0.74 0.92 -0.64 0.71 -0.23 0.00 0.00 178.00 179.50 3d4a s TYR 32 N -3.36 3.08 0.22 1.56 2.02 -1.26 -5.05 117.35 114.56 3d4a s TYR 32 Ca -0.03 0.07 -0.10 0.00 -0.37 0.00 0.00 57.07 56.63 3d4a s TYR 32 Cb 0.10 -1.65 0.30 0.00 -0.40 0.00 0.00 41.96 40.32 3d4a s TYR 32 CO 0.82 0.47 1.32 -1.71 -1.57 0.00 0.00 175.55 174.89 3d4a n ASN 33 N 1.18 -0.42 -0.69 2.29 4.05 -1.26 -1.15 115.26 119.26 3d4a n ASN 33 Ca -0.13 1.47 0.11 0.00 0.45 0.00 0.00 54.58 56.47 3d4a n ASN 33 Cb 0.52 -0.39 0.34 0.00 1.23 0.00 0.00 39.78 41.48 3d4a n ASN 33 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 177.26 174.75 3d4a n ARG 34 N -5.32 1.91 -1.68 1.20 5.12 -1.26 -4.93 116.66 111.70 3d4a n ARG 34 Ca 0.11 -1.36 -0.45 0.00 -1.93 0.00 0.00 57.85 54.22 3d4a n ARG 34 Cb 0.38 -1.43 -0.04 0.00 -1.16 0.00 0.00 32.46 30.22 3d4a n ARG 34 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 3d4a n ASP 35 N 0.60 3.43 0.00 0.55 10.43 -0.30 -1.33 116.55 129.93 3d4a n ASP 35 Ca 0.17 1.06 0.00 0.00 2.57 0.00 0.00 54.79 58.59 3d4a n ASP 35 Cb 0.40 -1.47 0.00 0.00 1.84 0.00 0.00 41.12 41.89 3d4a n ASP 35 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 3d4a n GLY 36 N 3.69 0.76 3.78 0.44 0.00 0.48 -5.01 105.19 109.32 3d4a n GLY 36 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 3d4a n GLY 36 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3d4a s VAL 37 N -2.94 3.37 0.09 1.61 -7.23 -0.44 -4.68 120.40 110.18 3d4a s VAL 37 Ca 0.00 0.95 -0.35 0.00 -1.81 0.00 0.00 61.98 60.77 3d4a s VAL 37 Cb 0.00 -3.44 -0.15 0.00 0.56 0.00 0.00 36.38 33.35 3d4a s VAL 37 CO 0.00 -0.09 1.50 0.52 -0.31 0.00 0.00 175.10 176.72 3d4a n VAL 38 N -0.71 0.05 -3.17 1.32 0.31 -1.26 -0.58 118.33 114.29 3d4a n VAL 38 Ca 0.08 -0.01 -0.43 0.00 -0.01 0.00 0.00 64.34 63.97 3d4a n VAL 38 Cb 0.50 -1.23 -0.07 0.00 -0.91 0.00 0.00 33.84 32.13 3d4a n VAL 38 CO 0.00 0.00 0.00 0.12 -1.32 0.00 0.00 176.83 175.63 3d4a s PHE 39 N 1.06 3.07 -0.03 3.52 2.19 0.86 -4.76 117.98 123.88 3d4a s PHE 39 Ca 0.83 -0.40 0.31 0.00 0.33 0.00 0.00 56.93 58.01 3d4a s PHE 39 Cb -0.82 -3.40 1.14 0.00 -1.31 0.00 0.00 43.02 38.63 3d4a s PHE 39 CO 0.44 -0.95 1.90 0.93 1.83 0.00 0.00 175.22 179.37 3d4a h GLU 40 N 8.93 0.00 -4.59 10.12 5.08 -1.92 -3.38 114.58 128.81 3d4a h GLU 40 Ca -0.27 0.00 -0.29 0.00 -1.00 0.00 0.00 59.36 57.80 3d4a h GLU 40 Cb 1.10 0.00 0.11 0.00 0.50 0.00 0.00 28.75 30.45 3d4a h GLU 40 CO 0.92 0.00 -0.51 -1.71 -1.00 0.00 0.00 179.01 176.72 3d4a n ASN 41 N -3.07 -5.01 0.19 1.42 5.15 -1.26 -4.92 115.26 107.76 3d4a n ASN 41 Ca 0.01 -0.40 0.08 0.00 -0.60 0.00 0.00 54.58 53.67 3d4a n ASN 41 Cb 0.35 -3.86 0.19 0.00 -0.53 0.00 0.00 39.78 35.94 3d4a n ASN 41 CO 0.00 0.00 0.00 0.03 1.40 0.00 0.00 177.26 178.69 3d4a h ARG 42 N -1.96 0.00 0.00 1.20 3.08 -1.99 -2.05 114.38 112.65 3d4a h ARG 42 Ca -0.42 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.63 3d4a h ARG 42 Cb 1.27 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.32 3d4a h ARG 42 CO 0.41 0.26 0.00 0.39 -1.07 0.00 0.00 179.97 179.96 3d4a n GLU 43 N -3.21 0.80 -3.92 0.04 1.02 -1.26 -4.92 120.64 109.18 3d4a n GLU 43 Ca 0.02 0.00 -0.31 0.00 -0.02 0.00 0.00 57.16 56.85 3d4a n GLU 43 Cb 0.59 -1.50 -0.00 0.00 -0.02 0.00 0.00 31.44 30.51 3d4a n GLU 43 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3d4a n SER 44 N -1.03 -4.05 0.06 1.62 7.64 -0.77 -4.87 113.62 112.22 3d4a n SER 44 Ca 0.19 -0.79 -0.03 0.00 1.01 0.00 0.00 58.87 59.26 3d4a n SER 44 Cb 0.10 -3.28 -0.07 0.00 -1.01 0.00 0.00 64.21 59.95 3d4a n SER 44 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 3d4a h ARG 45 N -1.63 0.00 -6.31 1.43 3.08 -1.92 -3.45 114.38 105.59 3d4a h ARG 45 Ca -0.55 0.00 -0.46 0.00 0.07 0.00 0.00 59.98 59.03 3d4a h ARG 45 Cb 1.36 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.41 3d4a h ARG 45 CO 0.69 0.61 -0.34 -0.51 -1.07 0.00 0.00 179.97 179.34 3d4a s LEU 46 N -6.33 4.20 0.14 3.04 1.43 -1.26 -4.97 118.68 114.93 3d4a s LEU 46 Ca 0.00 0.18 -0.34 0.00 -1.03 0.00 0.00 54.13 52.94 3d4a s LEU 46 Cb 0.09 -3.00 -0.16 0.00 0.03 0.00 0.00 46.19 43.14 3d4a s LEU 46 CO 0.80 -0.17 1.19 -2.65 0.23 0.00 0.00 176.35 175.75 3d4a n PRO 47 N -1.55 1.08 -1.70 1.29 -0.02 -1.26 -4.86 135.00 127.98 3d4a n PRO 47 Ca -0.07 0.39 -0.42 0.00 -2.02 0.00 0.00 63.50 61.37 3d4a n PRO 47 Cb 0.57 -1.91 -0.03 0.00 -0.02 0.00 0.00 33.50 32.11 3d4a n PRO 47 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 3d4a n LYS 48 N 1.92 2.76 -4.31 -0.52 3.00 -1.26 -4.99 118.16 114.77 3d4a n LYS 48 Ca 0.16 1.00 -0.17 0.00 -0.00 0.00 0.00 58.31 59.30 3d4a n LYS 48 Cb 0.22 -2.87 -0.09 0.00 0.00 0.00 0.00 35.03 32.29 3d4a n LYS 48 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 3d4a s LYS 49 N 2.00 1.51 1.02 1.64 -0.14 -1.26 -5.16 119.74 119.36 3d4a s LYS 49 Ca 0.79 -1.85 -0.13 0.00 -1.36 0.00 0.00 55.97 53.42 3d4a s LYS 49 Cb -0.50 -0.04 0.14 0.00 -1.68 0.00 0.00 37.83 35.74 3d4a s LYS 49 CO 0.35 -0.43 0.67 0.41 -0.76 0.00 0.00 175.35 175.60 3d4a n GLY 50 N -0.52 -1.64 3.77 -3.33 0.00 -1.26 -4.92 105.19 97.29 3d4a n GLY 50 Ca 0.01 -0.84 -0.40 0.00 0.00 0.00 0.00 46.02 44.79 3d4a n GLY 50 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3d4a n ASN 51 N -3.02 3.40 -1.89 1.61 2.85 -1.26 -2.78 115.26 114.18 3d4a n ASN 51 Ca 0.06 1.13 -0.20 0.00 -0.11 0.00 0.00 54.58 55.46 3d4a n ASN 51 Cb 0.55 -1.61 -0.05 0.00 1.24 0.00 0.00 39.78 39.91 3d4a n ASN 51 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 3d4a n GLY 52 N 0.56 0.77 0.15 8.20 0.00 -1.26 -4.89 105.19 108.71 3d4a n GLY 52 Ca 0.05 -0.05 -0.03 0.00 0.00 0.00 0.00 46.02 45.98 3d4a n GLY 52 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 3d4a h TYR 53 N 0.00 0.16 -4.02 1.61 3.20 -1.82 -3.46 116.97 112.65 3d4a h TYR 53 Ca -0.44 -0.06 -0.69 0.00 3.14 0.00 0.00 58.73 60.67 3d4a h TYR 53 Cb 1.33 -0.03 -0.23 0.00 1.54 0.00 0.00 36.73 39.34 3d4a h TYR 53 CO 0.55 0.71 -0.77 0.71 -1.64 0.00 0.00 178.16 177.72 3d4a s TYR 54 N -3.67 2.69 0.09 -3.82 1.51 -1.26 -2.15 117.35 110.75 3d4a s TYR 54 Ca -0.03 -0.16 0.09 0.00 -1.01 0.00 0.00 57.07 55.97 3d4a s TYR 54 Cb 0.12 -1.61 -0.03 0.00 -0.11 0.00 0.00 41.96 40.33 3d4a s TYR 54 CO 0.78 0.20 -0.25 -1.01 -1.11 0.00 0.00 175.55 174.17 3d4a s HIS 55 N -0.76 2.12 0.09 2.71 3.76 -0.90 -0.10 115.29 122.21 3d4a s HIS 55 Ca 0.12 -0.40 0.09 0.00 -0.15 0.00 0.00 55.06 54.72 3d4a s HIS 55 Cb -0.11 -1.20 -0.04 0.00 1.11 0.00 0.00 32.58 32.35 3d4a s HIS 55 CO 0.01 0.22 -0.20 -1.83 -0.85 0.00 0.00 174.74 172.10 3d4a s GLU 56 N -1.70 1.82 0.01 1.40 -1.05 0.25 -0.98 118.70 118.45 3d4a s GLU 56 Ca 0.11 -1.14 0.01 0.00 -0.15 0.00 0.00 54.97 53.79 3d4a s GLU 56 Cb -0.10 -2.10 -0.01 0.00 -0.44 0.00 0.00 34.13 31.48 3d4a s GLU 56 CO 0.04 0.49 -0.03 -0.06 0.95 0.00 0.00 175.26 176.65 3d4a s PHE 57 N -1.06 0.26 0.28 4.83 0.08 0.00 -0.39 117.98 121.99 3d4a s PHE 57 Ca 0.16 -0.21 -0.26 0.00 0.12 0.00 0.00 56.93 56.74 3d4a s PHE 57 Cb -0.10 -0.17 -0.09 0.00 -0.57 0.00 0.00 43.02 42.08 3d4a s PHE 57 CO 0.08 -0.06 0.89 0.99 -0.10 0.00 0.00 175.22 177.03 3d4a s THR 58 N -0.55 4.26 -0.14 0.64 2.01 -1.26 -1.43 115.64 119.15 3d4a s THR 58 Ca -0.05 1.78 -0.01 0.00 0.31 0.00 0.00 61.69 63.72 3d4a s THR 58 Cb -0.04 -4.05 -0.02 0.00 0.01 0.00 0.00 72.50 68.40 3d4a s THR 58 CO -0.00 0.25 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.38 3d4a s VAL 59 N -1.48 3.26 0.20 3.82 1.01 -0.82 -4.84 120.40 121.55 3d4a s VAL 59 Ca 0.46 -0.58 -0.32 0.00 0.00 0.00 0.00 61.98 61.54 3d4a s VAL 59 Cb -0.20 -2.39 -0.13 0.00 0.00 0.00 0.00 36.38 33.66 3d4a s VAL 59 CO 0.25 0.51 1.63 0.52 0.00 0.00 0.00 175.10 178.01 3d4a n VAL 60 N 3.66 0.20 -3.44 2.92 0.31 -1.26 -4.39 118.33 116.32 3d4a n VAL 60 Ca -0.18 -0.05 -0.42 0.00 -0.01 0.00 0.00 64.34 63.68 3d4a n VAL 60 Cb 0.52 -1.77 -0.10 0.00 -0.91 0.00 0.00 33.84 31.58 3d4a n VAL 60 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 3d4a s THR 61 N 0.83 5.21 -1.44 2.52 -1.32 -1.26 -4.81 115.64 115.37 3d4a s THR 61 Ca 0.75 -0.30 -0.10 0.00 -1.21 0.00 0.00 61.69 60.83 3d4a s THR 61 Cb -0.58 -3.87 0.04 0.00 -1.51 0.00 0.00 72.50 66.59 3d4a s THR 61 CO 0.38 -0.20 2.43 -0.81 -2.21 0.00 0.00 174.62 174.21 3d4a n PRO 62 N 5.29 3.70 0.27 7.08 -0.04 -1.26 -5.00 135.00 145.04 3d4a n PRO 62 Ca -0.10 -2.87 0.17 0.00 -0.04 0.00 0.00 63.50 60.65 3d4a n PRO 62 Cb 0.48 -2.90 0.92 0.00 -0.04 0.00 0.00 33.50 31.96 3d4a n PRO 62 CO 0.00 0.00 0.00 -0.09 -0.04 0.00 0.00 175.50 175.37 3d4a h ARG 67 N 5.29 0.00 0.00 0.54 2.43 -2.03 -3.56 114.38 117.05 3d4a h ARG 67 Ca 0.66 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.83 3d4a h ARG 67 Cb 0.44 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.99 3d4a h ARG 67 CO 1.71 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 180.58 3d4a n GLY 68 N -1.32 -1.64 0.01 2.80 0.00 -1.26 -4.75 105.19 99.04 3d4a n GLY 68 Ca -0.01 -1.31 0.02 0.00 0.00 0.00 0.00 46.02 44.71 3d4a n GLY 68 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3d4a n THR 69 N -0.23 0.16 -2.10 2.61 -2.24 -1.26 -4.98 114.28 106.25 3d4a n THR 69 Ca 0.00 -0.24 -0.41 0.00 -2.27 0.00 0.00 64.05 61.12 3d4a n THR 69 Cb 0.00 -0.02 -0.03 0.00 -2.10 0.00 0.00 70.33 68.19 3d4a n THR 69 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 3d4a s ARG 70 N -2.49 4.32 0.03 -0.78 0.52 -1.26 -0.66 118.95 118.63 3d4a s ARG 70 Ca -0.03 2.20 -0.03 0.00 -0.52 0.00 0.00 55.73 57.34 3d4a s ARG 70 Cb 0.05 -3.15 -0.02 0.00 0.52 0.00 0.00 34.95 32.36 3d4a s ARG 70 CO 0.36 -0.35 0.05 1.03 0.02 0.00 0.00 175.30 176.40 3d4a s ARG 71 N -0.26 0.49 -0.07 3.54 1.81 -0.45 -1.94 118.95 122.06 3d4a s ARG 71 Ca 0.58 -0.72 0.04 0.00 -1.72 0.00 0.00 55.73 53.91 3d4a s ARG 71 Cb -0.40 0.19 -0.02 0.00 -0.45 0.00 0.00 34.95 34.27 3d4a s ARG 71 CO 0.41 -0.11 -0.18 0.08 -0.68 0.00 0.00 175.30 174.83 3d4a s VAL 72 N -2.24 2.72 -0.10 3.52 1.01 -0.52 -1.62 120.40 123.16 3d4a s VAL 72 Ca -0.08 -0.83 0.01 0.00 0.00 0.00 0.00 61.98 61.08 3d4a s VAL 72 Cb -0.04 -2.06 -0.02 0.00 0.00 0.00 0.00 36.38 34.27 3d4a s VAL 72 CO -0.03 0.57 -0.13 -0.69 0.00 0.00 0.00 175.10 174.81 3d4a s VAL 73 N -0.30 3.08 0.19 2.92 1.01 -0.70 -0.82 120.40 125.79 3d4a s VAL 73 Ca 0.02 -0.68 0.08 0.00 0.00 0.00 0.00 61.98 61.39 3d4a s VAL 73 Cb -0.13 -2.26 -0.04 0.00 0.00 0.00 0.00 36.38 33.95 3d4a s VAL 73 CO 0.03 0.55 0.02 0.42 0.00 0.00 0.00 175.10 176.11 3d4a s THR 74 N -0.07 3.75 0.32 3.92 -4.23 -0.15 -0.47 115.64 118.71 3d4a s THR 74 Ca -0.02 -1.49 0.09 0.00 -1.18 0.00 0.00 61.69 59.08 3d4a s THR 74 Cb -0.14 -2.92 -0.04 0.00 1.34 0.00 0.00 72.50 70.74 3d4a s THR 74 CO 0.04 -0.17 0.08 -0.83 -0.54 0.00 0.00 174.62 173.20 3d4a s GLY 75 N -3.13 1.90 0.21 3.99 0.00 0.19 -2.12 107.32 108.36 3d4a s GLY 75 Ca 0.29 -1.81 0.13 0.00 0.00 0.00 0.00 44.72 43.32 3d4a s GLY 75 CO 0.19 -1.78 1.37 0.61 0.00 0.00 0.00 173.10 173.49 3d4a n GLY 76 N -1.05 -0.69 0.45 0.20 0.00 -0.91 -1.97 105.19 101.22 3d4a n GLY 76 Ca -0.04 0.12 0.04 0.00 0.00 0.00 0.00 46.02 46.14 3d4a n GLY 76 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3d4a n TYR 77 N -1.95 0.26 0.00 1.61 4.01 -1.26 -4.97 117.16 114.86 3d4a n TYR 77 Ca -0.01 -0.37 0.00 0.00 -0.16 0.00 0.00 57.90 57.36 3d4a n TYR 77 Cb 0.08 -0.02 0.00 0.00 -0.31 0.00 0.00 39.34 39.09 3d4a n TYR 77 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3d4a n GLY 78 N 0.33 1.06 3.76 2.72 0.00 -0.83 -5.09 105.19 107.14 3d4a n GLY 78 Ca 0.08 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.72 3d4a n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3d4a s GLU 79 N -0.80 3.54 -0.03 1.61 8.01 -1.25 -4.82 118.70 124.96 3d4a s GLU 79 Ca 0.00 2.01 0.02 0.00 0.01 0.00 0.00 54.97 57.01 3d4a s GLU 79 Cb 0.00 -2.39 0.01 0.00 -4.31 0.00 0.00 34.13 27.43 3d4a s GLU 79 CO 0.00 -0.80 -0.08 -0.65 0.01 0.00 0.00 175.26 173.74 3d4a s GLN 80 N -2.72 0.95 0.00 1.61 -0.21 -1.26 -0.64 119.66 117.39 3d4a s GLN 80 Ca 0.66 -0.28 0.06 0.00 0.02 0.00 0.00 55.36 55.82 3d4a s GLN 80 Cb -0.34 -0.89 -0.02 0.00 1.00 0.00 0.00 33.01 32.76 3d4a s GLN 80 CO 0.42 0.09 -0.19 0.71 -2.12 0.00 0.00 175.29 174.19 3d4a s TYR 81 N 0.28 1.71 -0.09 0.91 1.51 0.38 -0.88 117.35 121.17 3d4a s TYR 81 Ca -0.04 -0.34 -0.00 0.00 -1.01 0.00 0.00 57.07 55.68 3d4a s TYR 81 Cb -0.09 -1.08 -0.03 0.00 -0.11 0.00 0.00 41.96 40.65 3d4a s TYR 81 CO 0.01 0.00 -0.05 -0.46 -1.11 0.00 0.00 175.55 173.94 3d4a s TRP 82 N -0.55 2.99 -0.27 2.71 -0.00 0.95 -1.71 118.94 123.06 3d4a s TRP 82 Ca 0.07 -0.01 -0.03 0.00 -0.00 0.00 0.00 56.10 56.14 3d4a s TRP 82 Cb -0.08 -1.77 0.09 0.00 -0.00 0.00 0.00 33.47 31.71 3d4a s TRP 82 CO -0.00 0.29 0.10 0.45 -0.00 0.00 0.00 176.95 177.79 3d4a s SER 83 N -0.61 3.49 0.00 5.86 0.15 -0.64 -1.11 113.70 120.85 3d4a s SER 83 Ca 0.09 -1.27 0.24 0.00 0.70 0.00 0.00 55.95 55.71 3d4a s SER 83 Cb -0.12 -0.56 1.21 0.00 -1.71 0.00 0.00 66.02 64.84 3d4a s SER 83 CO 0.02 -0.40 1.78 -0.81 1.20 0.00 0.00 173.24 175.03 3d4a n PRO 84 N 5.08 0.36 -2.52 5.44 -0.04 -1.26 -1.35 135.00 140.71 3d4a n PRO 84 Ca -0.05 0.06 0.01 0.00 -0.04 0.00 0.00 63.50 63.47 3d4a n PRO 84 Cb 0.44 -1.50 0.04 0.00 -0.04 0.00 0.00 33.50 32.44 3d4a n PRO 84 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 3d4a n ASP 85 N -1.27 1.34 -2.68 3.54 5.68 -1.26 -4.36 116.55 117.54 3d4a n ASP 85 Ca 0.12 -2.02 -0.12 0.00 -0.50 0.00 0.00 54.79 52.27 3d4a n ASP 85 Cb 0.18 -0.40 0.06 0.00 -1.14 0.00 0.00 41.12 39.82 3d4a n ASP 85 CO 0.00 0.00 0.00 1.57 -1.33 0.00 0.00 177.20 177.44 3d4a n HIS 86 N -0.38 -1.52 -0.92 2.11 -0.00 0.17 -2.75 115.22 111.93 3d4a n HIS 86 Ca 0.06 0.65 0.00 0.00 -0.00 0.00 0.00 57.72 58.43 3d4a n HIS 86 Cb 0.88 -4.12 0.00 0.00 -0.00 0.00 0.00 29.99 26.75 3d4a n HIS 86 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.34 177.00 3d4a n TYR 87 N -3.15 0.00 -0.19 1.57 4.01 -1.26 -4.89 117.16 113.25 3d4a n TYR 87 Ca -0.19 0.00 -0.05 0.00 -0.16 0.00 0.00 57.90 57.50 3d4a n TYR 87 Cb 0.62 -0.93 0.12 0.00 -0.31 0.00 0.00 39.34 38.84 3d4a n TYR 87 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3d4a h ALA 88 N 0.00 1.09 -2.50 -0.72 0.00 -1.91 -3.46 119.26 111.76 3d4a h ALA 88 Ca 0.00 -0.23 -0.24 0.00 0.00 0.00 0.00 54.91 54.44 3d4a h ALA 88 Cb 0.35 -0.25 -0.15 0.00 0.00 0.00 0.00 17.79 17.74 3d4a h ALA 88 CO 0.00 0.61 -0.63 0.95 0.00 0.00 0.00 179.25 180.18 3d4a s THR 89 N -5.26 0.13 -0.07 0.00 -4.23 -1.26 -5.10 115.64 99.86 3d4a s THR 89 Ca -0.11 -1.98 -0.05 0.00 -1.18 0.00 0.00 61.69 58.37 3d4a s THR 89 Cb 0.15 -2.40 0.02 0.00 1.34 0.00 0.00 72.50 71.62 3d4a s THR 89 CO 0.82 -0.13 0.17 -0.36 -0.54 0.00 0.00 174.62 174.59 3d4a s PHE 90 N -4.05 -0.20 -0.05 3.99 0.40 -1.26 -4.48 117.98 112.32 3d4a s PHE 90 Ca 0.35 0.49 0.05 0.00 -0.60 0.00 0.00 56.93 57.21 3d4a s PHE 90 Cb 0.07 0.04 -0.02 0.00 0.51 0.00 0.00 43.02 43.63 3d4a s PHE 90 CO 0.10 -0.11 -0.21 -0.65 0.70 0.00 0.00 175.22 175.05 3d4a s GLN 91 N 0.33 2.53 -0.05 0.44 -0.21 -0.26 -4.19 119.66 118.25 3d4a s GLN 91 Ca -0.02 -0.82 -0.29 0.00 0.02 0.00 0.00 55.36 54.24 3d4a s GLN 91 Cb -0.03 -2.25 -0.02 0.00 1.00 0.00 0.00 33.01 31.70 3d4a s GLN 91 CO -0.01 0.48 0.97 -2.00 -2.12 0.00 0.00 175.29 172.61 3d4a s GLU 92 N -0.38 4.49 -0.17 2.91 2.12 0.18 -0.04 118.70 127.82 3d4a s GLU 92 Ca 0.03 1.37 -0.28 0.00 0.36 0.00 0.00 54.97 56.45 3d4a s GLU 92 Cb -0.12 -3.50 -0.01 0.00 0.26 0.00 0.00 34.13 30.77 3d4a s GLU 92 CO 0.02 -0.16 0.97 0.42 -0.54 0.00 0.00 175.26 175.97 3d4a s ILE 93 N 1.43 4.78 -0.48 -3.70 1.01 -0.05 -1.38 121.20 122.80 3d4a s ILE 93 Ca 0.49 1.92 -0.22 0.00 0.00 0.00 0.00 60.65 62.85 3d4a s ILE 93 Cb -0.20 -4.26 0.04 0.00 0.01 0.00 0.00 42.46 38.05 3d4a s ILE 93 CO 0.23 -0.05 0.74 -0.62 0.00 0.00 0.00 174.94 175.24 3d4a s ASP 94 N 1.16 6.32 0.00 3.58 2.15 0.31 -4.65 116.67 125.54 3d4a s ASP 94 Ca 0.44 -0.42 0.19 0.00 0.43 0.00 0.00 52.55 53.18 3d4a s ASP 94 Cb -0.17 -2.36 0.86 0.00 -0.30 0.00 0.00 42.92 40.96 3d4a s ASP 94 CO 0.12 -0.94 1.58 -0.81 -0.17 0.00 0.00 175.17 174.95 3d4a n PRO 95 N 6.63 0.13 0.08 4.34 -0.04 -1.26 -0.91 135.00 143.96 3d4a n PRO 95 Ca -0.01 0.15 -0.07 0.00 -0.04 0.00 0.00 63.50 63.53 3d4a n PRO 95 Cb 0.47 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.49 3d4a n PRO 95 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3d4a h ARG 96 N 0.00 0.23 0.00 0.54 3.08 -1.96 -3.47 114.38 112.80 3d4a h ARG 96 Ca 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 59.98 59.85 3d4a h ARG 96 Cb 0.25 0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.34 3d4a h ARG 96 CO 0.00 0.86 0.00 0.00 -1.07 0.00 0.00 179.97 179.76