#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1p3a h ASN 25 N 0.00 0.97 -0.28 1.67 2.35 -2.04 -2.79 115.58 115.46 1p3a h ASN 25 Ca 0.00 -0.33 -0.03 0.00 -0.55 0.00 0.00 56.30 55.39 1p3a h ASN 25 Cb 0.00 -0.26 -0.02 0.00 0.05 0.00 0.00 38.32 38.09 1p3a h ASN 25 CO 0.00 1.07 0.08 -0.29 -1.65 0.00 0.00 177.43 176.63 1p3a h ILE 26 N 0.85 1.17 0.00 2.81 6.09 -2.00 0.67 117.51 127.11 1p3a h ILE 26 Ca 0.15 -0.61 0.00 0.00 -1.37 0.00 0.00 64.86 63.03 1p3a h ILE 26 Cb 0.60 0.82 0.00 0.00 0.47 0.00 0.00 36.82 38.71 1p3a h ILE 26 CO 0.04 0.22 0.00 0.00 -3.07 0.00 0.00 178.15 175.34 1p3a n GLN 27 N -4.34 0.06 0.21 2.19 1.13 -1.12 -1.93 117.38 113.57 1p3a n GLN 27 Ca 0.02 0.17 0.07 0.00 -1.94 0.00 0.00 57.00 55.32 1p3a n GLN 27 Cb 0.19 -1.50 0.45 0.00 0.11 0.00 0.00 30.24 29.49 1p3a n GLN 27 CO 0.00 0.00 0.00 0.78 -1.44 0.00 0.00 177.06 176.40 1p3a h GLY 28 N 3.10 0.00 -7.10 1.08 0.00 0.64 -3.38 103.07 97.41 1p3a h GLY 28 Ca 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 47.33 46.77 1p3a h GLY 28 CO 0.00 0.00 0.95 -0.42 0.00 0.00 0.00 176.54 177.07 1p3a s ILE 29 N -3.85 3.97 0.61 2.60 -1.09 -0.82 -4.98 121.20 117.65 1p3a s ILE 29 Ca -0.01 0.67 -0.12 0.00 -2.23 0.00 0.00 60.65 58.96 1p3a s ILE 29 Cb 0.12 -4.77 -0.04 0.00 -1.58 0.00 0.00 42.46 36.20 1p3a s ILE 29 CO 0.66 -1.47 1.03 0.42 -1.23 0.00 0.00 174.94 174.35 1p3a s THR 30 N 5.07 4.46 0.15 2.92 -4.23 -1.26 -4.89 115.64 117.85 1p3a s THR 30 Ca 0.39 0.90 -0.18 0.00 -1.18 0.00 0.00 61.69 61.62 1p3a s THR 30 Cb -0.08 -3.70 0.03 0.00 1.34 0.00 0.00 72.50 70.09 1p3a s THR 30 CO 0.21 -0.94 1.70 0.50 -0.54 0.00 0.00 174.62 175.55 1p3a h LYS 31 N -0.10 0.06 -0.72 3.99 3.64 -1.93 0.12 116.57 121.64 1p3a h LYS 31 Ca -0.45 -0.00 0.08 0.00 -1.27 0.00 0.00 60.65 59.01 1p3a h LYS 31 Cb 1.20 -0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 32.94 1p3a h LYS 31 CO 0.60 0.04 0.38 -1.35 -2.27 0.00 0.00 179.45 176.85 1p3a h PRO 32 N 0.06 0.64 -0.41 1.90 0.11 -1.98 0.64 132.00 132.96 1p3a h PRO 32 Ca 0.15 -0.04 -0.04 0.00 0.11 0.00 0.00 66.00 66.19 1p3a h PRO 32 Cb 0.21 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 31.16 1p3a h PRO 32 CO -0.27 0.42 0.12 0.00 -0.21 0.00 0.00 178.00 178.06 1p3a h ALA 33 N 1.41 0.54 -0.14 -0.75 0.00 -1.72 0.83 119.26 119.43 1p3a h ALA 33 Ca 0.34 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 1p3a h ALA 33 Cb 0.31 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 1p3a h ALA 33 CO -0.24 0.20 -0.02 0.82 0.00 0.00 0.00 179.25 180.01 1p3a h ILE 34 N 0.53 1.28 -0.62 0.00 2.04 -0.27 -1.17 117.51 119.29 1p3a h ILE 34 Ca 0.13 -0.94 0.06 0.00 1.00 0.00 0.00 64.86 65.11 1p3a h ILE 34 Cb 0.28 1.62 -0.04 0.00 -0.74 0.00 0.00 36.82 37.95 1p3a h ILE 34 CO -0.00 0.27 0.41 -0.09 0.00 0.00 0.00 178.15 178.74 1p3a h ARG 35 N -0.04 0.61 0.26 2.37 2.43 0.34 -1.49 114.38 118.86 1p3a h ARG 35 Ca 0.04 -0.04 -0.01 0.00 -0.81 0.00 0.00 59.98 59.16 1p3a h ARG 35 Cb 0.43 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.85 1p3a h ARG 35 CO 0.01 0.40 -0.12 0.00 -1.51 0.00 0.00 179.97 178.75 1p3a h ARG 36 N 0.63 -0.33 -0.51 0.20 3.08 -0.44 -2.31 114.38 114.70 1p3a h ARG 36 Ca 0.26 0.02 0.10 0.00 0.07 0.00 0.00 59.98 60.44 1p3a h ARG 36 Cb 0.24 0.08 -0.10 0.00 0.08 0.00 0.00 29.97 30.27 1p3a h ARG 36 CO -0.08 -0.03 -0.26 -0.07 -1.07 0.00 0.00 179.97 178.46 1p3a h LEU 37 N -0.64 -0.89 -1.64 3.04 3.38 -0.43 0.17 115.31 118.30 1p3a h LEU 37 Ca -0.04 0.19 0.15 0.00 0.09 0.00 0.00 57.88 58.28 1p3a h LEU 37 Cb 0.45 0.47 -0.05 0.00 0.09 0.00 0.00 40.66 41.63 1p3a h LEU 37 CO 0.06 -0.27 0.48 0.00 0.09 0.00 0.00 178.44 178.80 1p3a h ALA 38 N 1.13 2.16 -0.23 1.53 0.00 -1.28 0.17 119.26 122.75 1p3a h ALA 38 Ca 0.23 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 55.01 1p3a h ALA 38 Cb 0.50 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1p3a h ALA 38 CO -0.60 -0.36 -0.39 0.00 0.00 0.00 0.00 179.25 177.91 1p3a h ARG 39 N 0.36 0.52 0.00 0.00 3.08 -0.08 -0.50 114.38 117.75 1p3a h ARG 39 Ca 0.35 -0.25 0.00 0.00 0.07 0.00 0.00 59.98 60.15 1p3a h ARG 39 Cb 0.86 -0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.91 1p3a h ARG 39 CO -0.10 0.82 0.00 -0.09 -1.07 0.00 0.00 179.97 179.53 1p3a h ARG 40 N 0.43 0.00 -0.13 0.04 2.43 -0.16 0.18 114.38 117.18 1p3a h ARG 40 Ca 0.04 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 1p3a h ARG 40 Cb 0.87 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.42 1p3a h ARG 40 CO 0.07 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 178.94 1p3a n GLY 41 N -0.27 -0.10 2.13 2.80 0.00 -0.49 -4.89 105.19 104.38 1p3a n GLY 41 Ca -0.00 -0.32 -0.06 0.00 0.00 0.00 0.00 46.02 45.64 1p3a n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p3a n GLY 42 N 1.01 0.36 3.66 -0.02 0.00 0.63 -5.01 105.19 105.81 1p3a n GLY 42 Ca 0.15 -0.69 -0.40 0.00 0.00 0.00 0.00 46.02 45.08 1p3a n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1p3a s VAL 43 N -2.27 5.02 -0.15 1.61 1.01 -0.32 -5.00 120.40 120.29 1p3a s VAL 43 Ca 0.00 1.18 -0.17 0.00 0.00 0.00 0.00 61.98 62.99 1p3a s VAL 43 Cb 0.00 -3.94 -0.23 0.00 0.00 0.00 0.00 36.38 32.20 1p3a s VAL 43 CO 0.00 0.10 0.38 0.50 0.00 0.00 0.00 175.10 176.09 1p3a h LYS 44 N 7.53 0.13 -4.88 2.72 3.64 -1.95 -3.39 116.57 120.38 1p3a h LYS 44 Ca -0.31 -0.22 -0.60 0.00 -1.27 0.00 0.00 60.65 58.25 1p3a h LYS 44 Cb 1.14 0.08 -0.34 0.00 -0.41 0.00 0.00 32.23 32.70 1p3a h LYS 44 CO 0.77 1.10 -0.84 0.50 -2.27 0.00 0.00 179.45 178.71 1p3a s ARG 45 N -2.43 2.37 -0.31 1.90 3.52 -1.26 -5.12 118.95 117.62 1p3a s ARG 45 Ca -0.24 -0.63 0.01 0.00 -0.13 0.00 0.00 55.73 54.74 1p3a s ARG 45 Cb 0.05 -1.92 0.07 0.00 -1.56 0.00 0.00 34.95 31.59 1p3a s ARG 45 CO 0.69 0.02 0.00 0.42 -0.81 0.00 0.00 175.30 175.62 1p3a s ILE 46 N 0.75 2.64 0.55 4.11 1.01 -1.26 -5.10 121.20 123.89 1p3a s ILE 46 Ca -0.11 -1.74 -0.18 0.00 0.00 0.00 0.00 60.65 58.61 1p3a s ILE 46 Cb -0.16 -2.65 -0.10 0.00 0.01 0.00 0.00 42.46 39.56 1p3a s ILE 46 CO 0.02 -0.26 0.45 -0.24 0.00 0.00 0.00 174.94 174.91 1p3a n SER 47 N 4.49 -1.32 -0.30 3.58 2.88 -1.26 -4.88 113.62 116.80 1p3a n SER 47 Ca -0.09 0.74 -0.04 0.00 -1.33 0.00 0.00 58.87 58.15 1p3a n SER 47 Cb 0.42 -1.13 0.07 0.00 -0.75 0.00 0.00 64.21 62.83 1p3a n SER 47 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1p3a h GLY 48 N 0.25 1.19 1.86 0.46 0.00 -2.06 -2.80 103.07 101.98 1p3a h GLY 48 Ca -0.45 -0.49 0.00 0.00 0.00 0.00 0.00 47.33 46.39 1p3a h GLY 48 CO 0.47 0.47 0.00 1.04 0.00 0.00 0.00 176.54 178.52 1p3a n LEU 49 N -4.46 0.00 0.21 3.11 4.77 -1.26 -3.45 117.00 115.92 1p3a n LEU 49 Ca 0.08 0.43 0.05 0.00 -0.03 0.00 0.00 56.01 56.55 1p3a n LEU 49 Cb 0.05 -0.43 0.46 0.00 -2.33 0.00 0.00 43.42 41.17 1p3a n LEU 49 CO 0.37 -0.27 0.81 0.40 -1.33 0.00 0.00 177.39 177.37 1p3a h ILE 50 N 0.00 1.09 0.09 -0.08 1.08 -1.85 -3.14 117.51 114.70 1p3a h ILE 50 Ca 0.00 -0.98 -0.00 0.00 -0.39 0.00 0.00 64.86 63.49 1p3a h ILE 50 Cb 0.16 1.54 0.00 0.00 -3.07 0.00 0.00 36.82 35.45 1p3a h ILE 50 CO 0.00 0.27 -0.04 1.88 -0.69 0.00 0.00 178.15 179.57 1p3a h TYR 51 N 0.00 -0.11 0.00 1.37 0.05 -1.79 0.22 116.97 116.71 1p3a h TYR 51 Ca -0.00 -0.00 -0.04 0.00 0.05 0.00 0.00 58.73 58.73 1p3a h TYR 51 Cb 0.52 0.04 -0.01 0.00 1.01 0.00 0.00 36.73 38.29 1p3a h TYR 51 CO 0.00 0.34 -0.19 0.93 -1.05 0.00 0.00 178.16 178.18 1p3a h GLU 52 N -0.62 0.00 -0.41 4.88 4.39 -1.83 -0.97 114.58 120.03 1p3a h GLU 52 Ca -0.01 0.00 -0.10 0.00 0.34 0.00 0.00 59.36 59.59 1p3a h GLU 52 Cb 0.50 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.14 1p3a h GLU 52 CO 0.02 0.19 -0.13 1.49 -1.16 0.00 0.00 179.01 179.42 1p3a h GLU 53 N 0.00 0.81 -0.01 2.33 4.57 -1.47 -3.05 114.58 117.75 1p3a h GLU 53 Ca -0.00 -0.33 -0.00 0.00 -1.18 0.00 0.00 59.36 57.85 1p3a h GLU 53 Cb 0.45 -0.04 -0.00 0.00 -0.16 0.00 0.00 28.75 29.00 1p3a h GLU 53 CO 0.02 0.95 0.00 1.15 -1.18 0.00 0.00 179.01 179.96 1p3a h THR 54 N 0.62 1.15 -0.60 0.32 2.02 0.70 -2.58 112.91 114.54 1p3a h THR 54 Ca 0.10 -0.44 0.10 0.00 0.77 0.00 0.00 66.41 66.93 1p3a h THR 54 Cb 0.67 1.43 -0.04 0.00 -1.74 0.00 0.00 68.15 68.48 1p3a h THR 54 CO 0.05 0.12 0.40 0.03 0.37 0.00 0.00 175.52 176.49 1p3a h ARG 55 N -0.16 0.41 -0.55 6.66 3.08 -1.31 0.34 114.38 122.84 1p3a h ARG 55 Ca 0.00 -0.02 -0.06 0.00 0.07 0.00 0.00 59.98 59.97 1p3a h ARG 55 Cb 0.19 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.12 1p3a h ARG 55 CO -0.00 0.27 0.13 0.78 -1.07 0.00 0.00 179.97 180.07 1p3a h GLY 56 N 0.42 0.95 1.00 0.04 0.00 -1.36 0.14 103.07 104.26 1p3a h GLY 56 Ca 0.28 -0.61 -0.04 0.00 0.00 0.00 0.00 47.33 46.96 1p3a h GLY 56 CO -0.08 0.56 -0.42 -2.08 0.00 0.00 0.00 176.54 174.53 1p3a h VAL 57 N 0.78 0.13 -0.94 4.60 2.07 -0.60 -1.67 116.25 120.62 1p3a h VAL 57 Ca 0.17 -0.02 0.24 0.00 0.82 0.00 0.00 66.70 67.91 1p3a h VAL 57 Cb 0.35 0.14 -0.06 0.00 -1.52 0.00 0.00 31.29 30.20 1p3a h VAL 57 CO 0.00 0.00 0.64 0.25 0.02 0.00 0.00 177.57 178.49 1p3a h LEU 58 N -1.19 0.23 -0.09 2.57 5.85 -1.01 0.20 115.31 121.86 1p3a h LEU 58 Ca -0.12 0.03 -0.03 0.00 0.84 0.00 0.00 57.88 58.60 1p3a h LEU 58 Cb 0.90 -0.01 -0.00 0.00 0.37 0.00 0.00 40.66 41.92 1p3a h LEU 58 CO 0.20 0.08 -0.04 0.50 -0.34 0.00 0.00 178.44 178.83 1p3a h LYS 59 N 0.22 0.19 0.00 1.25 3.64 -0.30 -1.30 116.57 120.28 1p3a h LYS 59 Ca 0.48 -0.09 -0.05 0.00 -1.27 0.00 0.00 60.65 59.72 1p3a h LYS 59 Cb 1.50 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 33.31 1p3a h LYS 59 CO -0.12 0.55 -0.22 0.28 -2.27 0.00 0.00 179.45 177.67 1p3a h VAL 60 N -0.17 1.05 0.23 2.00 2.07 0.01 -2.05 116.25 119.39 1p3a h VAL 60 Ca 0.02 -0.80 -0.01 0.00 0.82 0.00 0.00 66.70 66.73 1p3a h VAL 60 Cb 0.49 1.45 0.00 0.00 -1.52 0.00 0.00 31.29 31.71 1p3a h VAL 60 CO 0.01 0.22 -0.11 0.15 0.02 0.00 0.00 177.57 177.86 1p3a h PHE 61 N 0.00 -0.29 -0.77 1.57 3.57 -0.35 -3.05 116.94 117.62 1p3a h PHE 61 Ca -0.00 -0.01 0.18 0.00 3.53 0.00 0.00 57.97 61.67 1p3a h PHE 61 Cb 0.43 0.10 -0.13 0.00 2.79 0.00 0.00 35.95 39.13 1p3a h PHE 61 CO 0.00 -0.18 0.01 -0.07 -2.23 0.00 0.00 178.31 175.83 1p3a h LEU 62 N -0.43 -0.36 -0.84 0.59 3.38 -1.20 -0.66 115.31 115.79 1p3a h LEU 62 Ca -0.03 0.20 0.16 0.00 0.09 0.00 0.00 57.88 58.30 1p3a h LEU 62 Cb 0.24 0.35 -0.10 0.00 0.09 0.00 0.00 40.66 41.25 1p3a h LEU 62 CO 0.05 -0.19 0.40 -0.33 0.09 0.00 0.00 178.44 178.47 1p3a h GLU 63 N 0.10 0.53 -0.37 1.13 5.08 -1.43 0.68 114.58 120.30 1p3a h GLU 63 Ca 0.42 -0.03 -0.08 0.00 -1.00 0.00 0.00 59.36 58.67 1p3a h GLU 63 Cb 0.75 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.87 1p3a h GLU 63 CO -0.68 0.35 -0.08 -0.91 -1.00 0.00 0.00 179.01 176.70 1p3a h ASN 64 N 0.55 0.70 0.20 1.42 2.35 -1.01 -2.36 115.58 117.43 1p3a h ASN 64 Ca 0.47 -0.36 -0.01 0.00 -0.55 0.00 0.00 56.30 55.85 1p3a h ASN 64 Cb 0.72 -0.19 0.00 0.00 0.05 0.00 0.00 38.32 38.90 1p3a h ASN 64 CO -0.40 0.89 -0.09 0.58 -1.65 0.00 0.00 177.43 176.76 1p3a h VAL 65 N 0.50 0.77 -0.75 2.81 2.07 -0.89 -3.05 116.25 117.71 1p3a h VAL 65 Ca 0.09 -1.01 0.08 0.00 0.82 0.00 0.00 66.70 66.68 1p3a h VAL 65 Cb 0.58 1.27 -0.07 0.00 -1.52 0.00 0.00 31.29 31.56 1p3a h VAL 65 CO 0.03 0.19 0.41 0.40 0.02 0.00 0.00 177.57 178.63 1p3a h ILE 66 N -0.86 0.92 0.36 4.57 2.04 0.23 0.83 117.51 125.59 1p3a h ILE 66 Ca -0.03 -0.25 -0.00 0.00 1.00 0.00 0.00 64.86 65.58 1p3a h ILE 66 Cb 0.51 0.13 -0.02 0.00 -0.74 0.00 0.00 36.82 36.71 1p3a h ILE 66 CO 0.04 0.13 -0.33 -0.09 0.00 0.00 0.00 178.15 177.90 1p3a h ARG 67 N 0.72 -0.68 -0.91 2.37 2.43 -1.50 0.65 114.38 117.46 1p3a h ARG 67 Ca 0.35 0.05 0.10 0.00 -0.81 0.00 0.00 59.98 59.67 1p3a h ARG 67 Cb 0.30 0.16 -0.07 0.00 -0.42 0.00 0.00 29.97 29.93 1p3a h ARG 67 CO -0.23 -0.46 0.59 -0.44 -1.51 0.00 0.00 179.97 177.92 1p3a h ASP 68 N -0.71 0.82 -0.04 -3.80 3.32 -1.29 0.14 116.42 114.87 1p3a h ASP 68 Ca -0.02 0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 1p3a h ASP 68 Cb 0.64 -0.14 -0.00 0.00 0.22 0.00 0.00 39.33 40.04 1p3a h ASP 68 CO -0.05 0.48 -0.02 0.00 -1.72 0.00 0.00 179.24 177.93 1p3a h ALA 69 N 1.55 0.06 -0.56 3.45 0.00 -0.13 -0.93 119.26 122.69 1p3a h ALA 69 Ca 0.43 -0.22 0.07 0.00 0.00 0.00 0.00 54.91 55.19 1p3a h ALA 69 Cb 0.42 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 1p3a h ALA 69 CO -0.19 -0.21 0.37 0.28 0.00 0.00 0.00 179.25 179.50 1p3a h VAL 70 N -0.31 0.95 -0.06 0.00 2.07 0.91 0.54 116.25 120.35 1p3a h VAL 70 Ca 0.01 -0.16 -0.02 0.00 0.82 0.00 0.00 66.70 67.35 1p3a h VAL 70 Cb 0.45 0.45 -0.00 0.00 -1.52 0.00 0.00 31.29 30.66 1p3a h VAL 70 CO 0.01 0.09 -0.05 0.74 0.02 0.00 0.00 177.57 178.37 1p3a h THR 71 N 0.47 1.35 -0.39 2.57 2.02 -0.53 -0.11 112.91 118.29 1p3a h THR 71 Ca 0.25 -1.15 0.01 0.00 0.77 0.00 0.00 66.41 66.29 1p3a h THR 71 Cb 0.38 1.98 -0.02 0.00 -1.74 0.00 0.00 68.15 68.75 1p3a h THR 71 CO -0.07 0.32 0.26 1.88 0.37 0.00 0.00 175.52 178.28 1p3a h TYR 72 N -0.27 0.47 0.89 3.16 -1.99 0.04 -1.77 116.97 117.50 1p3a h TYR 72 Ca 0.01 0.01 -0.04 0.00 2.00 0.00 0.00 58.73 60.71 1p3a h TYR 72 Cb 0.53 -0.16 0.00 0.00 2.00 0.00 0.00 36.73 39.10 1p3a h TYR 72 CO 0.08 0.29 -0.49 1.15 -0.00 0.00 0.00 178.16 179.20 1p3a h THR 73 N 0.50 0.02 -0.77 -2.88 2.02 0.67 -3.02 112.91 109.45 1p3a h THR 73 Ca 0.15 0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.42 1p3a h THR 73 Cb -0.02 0.02 -0.05 0.00 -1.74 0.00 0.00 68.15 66.36 1p3a h THR 73 CO -0.03 0.00 0.50 -0.33 0.37 0.00 0.00 175.52 176.03 1p3a h GLU 74 N -1.27 0.70 -0.52 6.66 5.08 -0.80 -1.31 114.58 123.11 1p3a h GLU 74 Ca -0.12 -0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.25 1p3a h GLU 74 Cb 1.00 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 30.06 1p3a h GLU 74 CO 0.16 0.46 0.35 1.25 -1.00 0.00 0.00 179.01 180.23 1p3a h HIS 75 N 0.72 0.51 -0.02 4.33 2.76 -1.20 0.65 115.15 122.90 1p3a h HIS 75 Ca 0.35 0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.53 1p3a h HIS 75 Cb 0.41 -0.17 0.00 0.00 1.55 0.00 0.00 27.41 29.21 1p3a h HIS 75 CO -0.00 0.28 0.00 0.00 -1.30 0.00 0.00 177.93 176.91 1p3a n ALA 76 N -2.49 2.63 -2.99 5.26 0.00 -0.51 -4.92 120.51 117.50 1p3a n ALA 76 Ca 0.07 -0.31 -0.20 0.00 0.00 0.00 0.00 53.44 52.99 1p3a n ALA 76 Cb 0.21 -1.34 0.04 0.00 0.00 0.00 0.00 19.45 18.36 1p3a n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1p3a n LYS 77 N -0.44 -4.66 -4.11 0.00 5.02 0.22 -4.99 118.16 109.20 1p3a n LYS 77 Ca 0.21 0.82 -0.22 0.00 -2.02 0.00 0.00 58.31 57.10 1p3a n LYS 77 Cb 0.22 -5.50 -0.05 0.00 -0.02 0.00 0.00 35.03 29.68 1p3a n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1p3a s ARG 78 N -5.63 2.83 -0.11 1.97 0.52 -1.19 -4.98 118.95 112.36 1p3a s ARG 78 Ca 0.29 -1.12 0.14 0.00 -0.52 0.00 0.00 55.73 54.52 1p3a s ARG 78 Cb -0.13 -2.51 0.41 0.00 0.52 0.00 0.00 34.95 33.24 1p3a s ARG 78 CO 0.36 0.37 1.32 1.63 0.02 0.00 0.00 175.30 179.00 1p3a n LYS 79 N -1.16 2.77 -3.94 3.54 5.02 -1.26 -4.51 118.16 118.61 1p3a n LYS 79 Ca -0.07 -2.49 -0.29 0.00 -2.02 0.00 0.00 58.31 53.44 1p3a n LYS 79 Cb 0.58 -1.59 -0.16 0.00 -0.02 0.00 0.00 35.03 33.84 1p3a n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1p3a s THR 80 N -2.16 1.29 -0.12 -0.18 2.01 -1.26 -5.10 115.64 110.12 1p3a s THR 80 Ca 0.33 -0.61 -0.29 0.00 0.31 0.00 0.00 61.69 61.42 1p3a s THR 80 Cb 0.25 -1.35 -0.03 0.00 0.01 0.00 0.00 72.50 71.39 1p3a s THR 80 CO 0.10 0.27 1.31 -0.69 -0.69 0.00 0.00 174.62 174.91 1p3a s VAL 81 N 1.58 4.15 0.12 3.82 1.01 -1.26 -4.95 120.40 124.86 1p3a s VAL 81 Ca 0.02 1.42 -0.03 0.00 0.00 0.00 0.00 61.98 63.39 1p3a s VAL 81 Cb -0.14 -3.92 -0.05 0.00 0.00 0.00 0.00 36.38 32.27 1p3a s VAL 81 CO -0.09 -0.09 0.33 0.42 0.00 0.00 0.00 175.10 175.67 1p3a s THR 82 N 3.21 5.23 0.64 3.92 -4.23 -1.26 -4.96 115.64 118.18 1p3a s THR 82 Ca 0.58 -0.08 0.29 0.00 -1.18 0.00 0.00 61.69 61.29 1p3a s THR 82 Cb -0.24 -3.62 0.32 0.00 1.34 0.00 0.00 72.50 70.29 1p3a s THR 82 CO 0.19 0.07 1.90 0.00 -0.54 0.00 0.00 174.62 176.23 1p3a h ALA 83 N 2.90 1.64 -0.04 3.99 0.00 -1.95 0.58 119.26 126.38 1p3a h ALA 83 Ca -0.46 -0.01 -0.17 0.00 0.00 0.00 0.00 54.91 54.27 1p3a h ALA 83 Cb 1.16 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.96 1p3a h ALA 83 CO 0.74 -0.47 -0.73 0.52 0.00 0.00 0.00 179.25 179.30 1p3a h MET 84 N 0.00 0.26 0.00 0.00 2.07 -1.93 -1.03 114.93 114.30 1p3a h MET 84 Ca 0.07 -0.22 -0.03 0.00 -2.07 0.00 0.00 59.70 57.45 1p3a h MET 84 Cb 0.86 0.05 -0.00 0.00 -1.87 0.00 0.00 31.60 30.63 1p3a h MET 84 CO -0.00 0.88 -0.15 -0.44 1.07 0.00 0.00 176.91 178.27 1p3a h ASP 85 N 0.17 0.00 0.19 1.22 3.32 -0.18 0.68 116.42 121.82 1p3a h ASP 85 Ca -0.03 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 56.69 1p3a h ASP 85 Cb 1.30 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.86 1p3a h ASP 85 CO 0.12 0.15 -1.62 0.58 -1.72 0.00 0.00 179.24 176.74 1p3a h VAL 86 N 0.00 1.03 -0.12 -1.35 2.07 -1.26 -2.86 116.25 113.76 1p3a h VAL 86 Ca -0.00 -2.53 0.00 0.00 0.82 0.00 0.00 66.70 64.99 1p3a h VAL 86 Cb 0.53 2.82 -0.01 0.00 -1.52 0.00 0.00 31.29 33.12 1p3a h VAL 86 CO 0.02 0.82 0.08 0.58 0.02 0.00 0.00 177.57 179.09 1p3a h VAL 87 N 0.04 1.04 -0.74 2.57 2.07 -0.81 0.25 116.25 120.67 1p3a h VAL 87 Ca -0.32 -0.07 -0.02 0.00 0.82 0.00 0.00 66.70 67.11 1p3a h VAL 87 Cb 2.05 0.87 -0.03 0.00 -1.52 0.00 0.00 31.29 32.66 1p3a h VAL 87 CO 0.18 0.03 0.36 1.88 0.02 0.00 0.00 177.57 180.05 1p3a h TYR 88 N 0.15 1.03 0.84 1.57 0.99 -1.00 -0.39 116.97 120.17 1p3a h TYR 88 Ca 0.04 -0.04 -0.04 0.00 2.00 0.00 0.00 58.73 60.69 1p3a h TYR 88 Cb -0.01 -0.33 0.01 0.00 1.00 0.00 0.00 36.73 37.40 1p3a h TYR 88 CO -0.07 0.74 -0.41 0.00 -0.00 0.00 0.00 178.16 178.43 1p3a h ALA 89 N 1.36 -1.13 -0.72 3.88 0.00 -1.14 -2.50 119.26 119.00 1p3a h ALA 89 Ca 0.26 -0.25 0.15 0.00 0.00 0.00 0.00 54.91 55.07 1p3a h ALA 89 Cb 0.09 0.44 -0.10 0.00 0.00 0.00 0.00 17.79 18.21 1p3a h ALA 89 CO -0.03 -1.13 0.20 -0.07 0.00 0.00 0.00 179.25 178.21 1p3a h LEU 90 N -1.15 0.07 -0.96 0.00 3.38 -0.34 -0.48 115.31 115.83 1p3a h LEU 90 Ca -0.12 0.13 0.12 0.00 0.09 0.00 0.00 57.88 58.11 1p3a h LEU 90 Cb 0.87 0.17 -0.08 0.00 0.09 0.00 0.00 40.66 41.71 1p3a h LEU 90 CO 0.19 -0.00 0.59 0.50 0.09 0.00 0.00 178.44 179.81 1p3a h LYS 91 N 0.30 0.90 -0.05 1.13 3.64 -0.74 0.84 116.57 122.59 1p3a h LYS 91 Ca 0.40 -0.05 -0.12 0.00 -1.27 0.00 0.00 60.65 59.61 1p3a h LYS 91 Cb 0.67 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.27 1p3a h LYS 91 CO -0.48 0.60 -0.50 0.00 -2.27 0.00 0.00 179.45 176.80 1p3a h ARG 92 N 0.93 0.13 0.00 1.90 3.08 -0.68 -2.07 114.38 117.67 1p3a h ARG 92 Ca 0.48 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.45 1p3a h ARG 92 Cb 0.48 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.54 1p3a h ARG 92 CO -0.27 0.61 0.00 1.04 -1.07 0.00 0.00 179.97 180.28 1p3a n GLN 93 N -3.94 0.28 -1.09 0.04 1.13 -0.33 -4.83 117.38 108.64 1p3a n GLN 93 Ca -0.02 0.09 0.00 0.00 -1.94 0.00 0.00 57.00 55.14 1p3a n GLN 93 Cb 0.53 -1.50 0.00 0.00 0.11 0.00 0.00 30.24 29.38 1p3a n GLN 93 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1p3a n GLY 94 N 0.48 0.44 2.29 1.08 0.00 -0.78 -4.96 105.19 103.73 1p3a n GLY 94 Ca 0.10 -0.99 -0.28 0.00 0.00 0.00 0.00 46.02 44.85 1p3a n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1p3a n ARG 95 N -2.59 3.32 -1.24 1.61 5.12 0.14 -5.01 116.66 118.01 1p3a n ARG 95 Ca 0.00 -4.05 -0.49 0.00 -1.93 0.00 0.00 57.85 51.39 1p3a n ARG 95 Cb 0.08 -2.27 -0.07 0.00 -1.16 0.00 0.00 32.46 29.04 1p3a n ARG 95 CO 0.00 0.00 0.00 2.41 -1.93 0.00 0.00 177.63 178.11 1p3a n THR 96 N -0.67 0.00 -3.96 0.55 -1.04 -1.25 -4.53 114.28 103.38 1p3a n THR 96 Ca 0.47 0.00 -0.31 0.00 -2.04 0.00 0.00 64.05 62.17 1p3a n THR 96 Cb 0.76 -0.10 -0.15 0.00 -1.82 0.00 0.00 70.33 69.02 1p3a n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 1p3a s LEU 97 N 0.61 3.00 0.14 -4.42 2.96 -1.26 -5.00 118.68 114.71 1p3a s LEU 97 Ca 0.75 -1.37 -0.30 0.00 -0.22 0.00 0.00 54.13 52.99 1p3a s LEU 97 Cb -1.05 -1.29 -0.07 0.00 0.50 0.00 0.00 46.19 44.28 1p3a s LEU 97 CO 0.50 -0.25 0.94 -0.31 -1.32 0.00 0.00 176.35 175.91 1p3a s TYR 98 N 1.29 3.85 0.00 5.38 2.02 -1.26 -4.39 117.35 124.25 1p3a s TYR 98 Ca -0.04 1.81 0.00 0.00 -0.37 0.00 0.00 57.07 58.48 1p3a s TYR 98 Cb -0.19 -3.02 0.00 0.00 -0.40 0.00 0.00 41.96 38.35 1p3a s TYR 98 CO -0.07 0.28 0.00 0.41 -1.57 0.00 0.00 175.55 174.59 1p3a n GLY 99 N 2.06 1.16 2.24 0.71 0.00 -1.26 -5.01 105.19 105.08 1p3a n GLY 99 Ca 0.01 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.84 1p3a n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1p3a n PHE 100 N 0.00 2.43 0.00 1.61 3.01 -1.26 -5.08 117.46 118.17 1p3a n PHE 100 Ca 0.00 -2.27 0.00 0.00 1.01 0.00 0.00 57.45 56.19 1p3a n PHE 100 Cb 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 39.48 39.17 1p3a n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1p3a n GLY 101 N -0.66 -1.44 3.45 1.37 0.00 -1.26 -4.72 105.19 101.93 1p3a n GLY 101 Ca 0.35 -1.37 0.00 0.00 0.00 0.00 0.00 46.02 45.00 1p3a n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93