#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x3a s SER 2 N 0.00 -0.89 -0.03 1.61 0.01 -1.26 -5.17 113.70 107.96 1x3a s SER 2 Ca 0.00 1.43 -0.29 0.00 1.31 0.00 0.00 55.95 58.40 1x3a s SER 2 Cb 0.00 1.33 0.11 0.00 0.21 0.00 0.00 66.02 67.66 1x3a s SER 2 CO 0.00 -0.23 0.92 -0.94 0.41 0.00 0.00 173.24 173.39 1x3a s SER 3 N 1.64 -0.36 -0.30 2.44 1.04 -1.26 -5.15 113.70 111.76 1x3a s SER 3 Ca -0.10 0.05 0.03 0.00 0.48 0.00 0.00 55.95 56.41 1x3a s SER 3 Cb -0.06 0.36 0.16 0.00 0.10 0.00 0.00 66.02 66.59 1x3a s SER 3 CO -0.19 -0.57 0.42 -0.83 0.98 0.00 0.00 173.24 173.06 1x3a s GLY 4 N -2.29 -0.59 0.02 7.32 0.00 -1.26 -4.84 107.32 105.68 1x3a s GLY 4 Ca 0.04 0.16 0.05 0.00 0.00 0.00 0.00 44.72 44.97 1x3a s GLY 4 CO -0.07 3.08 -0.14 -1.35 0.00 0.00 0.00 173.10 174.61 1x3a s SER 5 N 2.45 1.66 -0.34 1.64 1.04 -1.26 -5.07 113.70 113.83 1x3a s SER 5 Ca 0.10 -0.37 -0.39 0.00 0.48 0.00 0.00 55.95 55.77 1x3a s SER 5 Cb -0.12 -0.14 -0.17 0.00 0.10 0.00 0.00 66.02 65.69 1x3a s SER 5 CO -0.27 0.09 1.27 -0.24 0.98 0.00 0.00 173.24 175.06 1x3a n SER 6 N 2.24 0.82 0.00 7.02 2.88 -1.26 -4.88 113.62 120.44 1x3a n SER 6 Ca -0.16 1.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.38 1x3a n SER 6 Cb 0.55 -0.75 0.00 0.00 -0.75 0.00 0.00 64.21 63.26 1x3a n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x3a n GLY 7 N 2.97 1.41 2.91 0.46 0.00 -1.26 -5.15 105.19 106.54 1x3a n GLY 7 Ca 0.24 -0.04 -0.15 0.00 0.00 0.00 0.00 46.02 46.08 1x3a n GLY 7 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1x3a s THR 8 N 1.64 0.24 0.39 2.61 2.01 -1.26 -5.13 115.64 116.15 1x3a s THR 8 Ca 0.00 -0.11 -0.27 0.00 0.31 0.00 0.00 61.69 61.62 1x3a s THR 8 Cb 0.00 -0.22 -0.10 0.00 0.01 0.00 0.00 72.50 72.19 1x3a s THR 8 CO 0.00 0.08 1.39 0.54 -0.69 0.00 0.00 174.62 175.94 1x3a s ASN 9 N 0.05 6.31 -0.95 3.53 4.22 -1.26 -4.81 114.94 122.03 1x3a s ASN 9 Ca -0.00 2.84 -0.26 0.00 -2.14 0.00 0.00 52.86 53.31 1x3a s ASN 9 Cb -0.03 -2.65 -0.20 0.00 1.28 0.00 0.00 41.25 39.65 1x3a s ASN 9 CO -0.00 -0.87 2.22 0.47 -2.04 0.00 0.00 177.10 176.88 1x3a n ASP 10 N 0.29 1.41 -0.01 3.54 9.92 -1.26 -4.59 116.55 125.85 1x3a n ASP 10 Ca 0.02 -2.04 -0.03 0.00 -0.53 0.00 0.00 54.79 52.22 1x3a n ASP 10 Cb 0.41 -1.67 -0.12 0.00 -0.64 0.00 0.00 41.12 39.10 1x3a n ASP 10 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 1x3a n GLU 11 N 8.30 0.64 0.31 -1.24 0.28 -1.26 -3.90 120.64 123.78 1x3a n GLU 11 Ca 0.43 0.14 0.19 0.00 -0.16 0.00 0.00 57.16 57.75 1x3a n GLU 11 Cb 0.45 -1.71 0.98 0.00 1.43 0.00 0.00 31.44 32.59 1x3a n GLU 11 CO 0.00 0.00 0.00 0.93 -0.16 0.00 0.00 177.13 177.90 1x3a h GLU 12 N 0.00 0.00 0.02 3.44 5.08 -2.00 -2.30 114.58 118.82 1x3a h GLU 12 Ca -0.26 0.00 -0.32 0.00 -1.00 0.00 0.00 59.36 57.78 1x3a h GLU 12 Cb 1.75 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.96 1x3a h GLU 12 CO 0.04 0.00 -1.77 -2.37 -1.00 0.00 0.00 179.01 173.92 1x3a n THR 13 N -3.14 1.58 -0.23 1.13 5.66 -1.26 -4.13 114.28 113.88 1x3a n THR 13 Ca -0.02 -0.26 0.13 0.00 -3.05 0.00 0.00 64.05 60.86 1x3a n THR 13 Cb 0.25 -1.91 0.24 0.00 -1.55 0.00 0.00 70.33 67.37 1x3a n THR 13 CO 0.00 0.00 0.00 -0.38 -3.05 0.00 0.00 175.07 171.64 1x3a n ILE 14 N -4.15 -0.28 -0.04 1.09 5.41 -0.87 0.20 119.36 120.72 1x3a n ILE 14 Ca -0.38 1.46 -0.12 0.00 1.00 0.00 0.00 62.75 64.70 1x3a n ILE 14 Cb 0.81 -2.18 -0.07 0.00 -0.71 0.00 0.00 39.64 37.50 1x3a n ILE 14 CO 0.00 0.00 0.00 -0.61 0.00 0.00 0.00 176.55 175.94 1x3a h GLN 15 N 0.00 0.23 -0.77 0.38 4.15 -1.75 -2.93 115.11 114.43 1x3a h GLN 15 Ca 0.45 -0.08 0.14 0.00 0.77 0.00 0.00 58.65 59.93 1x3a h GLN 15 Cb 1.00 -0.02 -0.14 0.00 0.21 0.00 0.00 27.48 28.53 1x3a h GLN 15 CO -0.61 0.50 -0.26 1.96 -1.93 0.00 0.00 178.83 178.49 1x3a h GLN 16 N -0.06 -0.04 0.71 1.69 1.08 0.21 -1.01 115.11 117.68 1x3a h GLN 16 Ca 0.03 0.00 -0.03 0.00 -1.45 0.00 0.00 58.65 57.20 1x3a h GLN 16 Cb 0.40 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.84 1x3a h GLN 16 CO 0.01 -0.03 -0.39 1.96 -0.95 0.00 0.00 178.83 179.43 1x3a h GLN 17 N -0.05 -0.97 -0.97 1.46 4.20 -1.43 -2.71 115.11 114.63 1x3a h GLN 17 Ca 0.34 0.07 0.31 0.00 0.06 0.00 0.00 58.65 59.42 1x3a h GLN 17 Cb 0.58 0.22 -0.18 0.00 0.30 0.00 0.00 27.48 28.40 1x3a h GLN 17 CO -0.80 -0.65 0.17 -0.89 -0.67 0.00 0.00 178.83 175.99 1x3a n ILE 18 N -4.87 -0.41 -0.07 2.54 5.41 -0.77 0.87 119.36 122.06 1x3a n ILE 18 Ca -0.12 2.09 -0.08 0.00 1.00 0.00 0.00 62.75 65.63 1x3a n ILE 18 Cb 0.41 -3.14 -0.01 0.00 -0.71 0.00 0.00 39.64 36.19 1x3a n ILE 18 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 176.55 176.48 1x3a h LEU 19 N 0.00 0.11 -1.18 1.39 3.38 -0.96 -2.04 115.31 116.01 1x3a h LEU 19 Ca 0.66 0.03 0.33 0.00 0.09 0.00 0.00 57.88 58.99 1x3a h LEU 19 Cb 1.50 0.01 -0.13 0.00 0.09 0.00 0.00 40.66 42.13 1x3a h LEU 19 CO -0.86 0.10 0.66 0.00 0.09 0.00 0.00 178.44 178.43 1x3a h ALA 20 N 1.17 2.20 -0.64 1.53 0.00 0.78 0.21 119.26 124.50 1x3a h ALA 20 Ca 0.12 0.14 0.13 0.00 0.00 0.00 0.00 54.91 55.30 1x3a h ALA 20 Cb 0.08 0.13 -0.10 0.00 0.00 0.00 0.00 17.79 17.90 1x3a h ALA 20 CO -0.12 -0.77 0.07 -0.07 0.00 0.00 0.00 179.25 178.37 1x3a h LEU 21 N 0.29 -0.14 -2.14 0.00 3.38 -1.24 0.47 115.31 115.93 1x3a h LEU 21 Ca 0.72 0.14 -0.02 0.00 0.09 0.00 0.00 57.88 58.82 1x3a h LEU 21 Cb 1.84 0.23 -0.00 0.00 0.09 0.00 0.00 40.66 42.82 1x3a h LEU 21 CO -0.49 -0.07 -0.07 0.28 0.09 0.00 0.00 178.44 178.18 1x3a h SER 22 N 0.18 0.00 0.66 -0.43 0.02 -0.70 -1.60 113.55 111.69 1x3a h SER 22 Ca 0.34 0.00 -0.15 0.00 -0.84 0.00 0.00 61.79 61.15 1x3a h SER 22 Cb 0.56 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.08 1x3a h SER 22 CO -0.50 0.07 -0.69 0.00 -1.14 0.00 0.00 176.83 174.58 1x3a h ALA 23 N 1.93 0.86 -1.20 3.77 0.00 -0.02 -3.42 119.26 121.17 1x3a h ALA 23 Ca -0.00 -0.62 -0.45 0.00 0.00 0.00 0.00 54.91 53.84 1x3a h ALA 23 Cb 0.20 -0.11 0.03 0.00 0.00 0.00 0.00 17.79 17.91 1x3a h ALA 23 CO 0.01 0.85 -0.16 0.34 0.00 0.00 0.00 179.25 180.29 1x3a s ASP 24 N -6.83 5.33 0.00 0.00 2.15 -0.60 -5.05 116.67 111.67 1x3a s ASP 24 Ca -0.01 -0.56 0.00 0.00 0.43 0.00 0.00 52.55 52.41 1x3a s ASP 24 Cb 0.12 -0.26 0.00 0.00 -0.30 0.00 0.00 42.92 42.49 1x3a s ASP 24 CO 0.78 -1.09 0.00 2.29 -0.17 0.00 0.00 175.17 176.98 1x3a n LYS 25 N -2.10 1.25 0.01 4.34 2.85 -1.26 -4.76 118.16 118.49 1x3a n LYS 25 Ca 0.11 0.00 0.23 0.00 -1.05 0.00 0.00 58.31 57.60 1x3a n LYS 25 Cb 0.60 -0.72 0.68 0.00 -0.65 0.00 0.00 35.03 34.95 1x3a n LYS 25 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1x3a h ARG 26 N 0.00 0.00 -0.15 -1.58 3.08 -1.96 0.26 114.38 114.02 1x3a h ARG 26 Ca 0.00 0.00 -0.15 0.00 0.07 0.00 0.00 59.98 59.90 1x3a h ARG 26 Cb 0.44 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.49 1x3a h ARG 26 CO 0.00 0.00 -0.49 -0.91 -1.07 0.00 0.00 179.97 177.50 1x3a h ASN 27 N 0.00 0.70 -0.49 7.04 2.35 -1.87 -0.12 115.58 123.19 1x3a h ASN 27 Ca 0.27 -0.60 -0.00 0.00 -0.55 0.00 0.00 56.30 55.42 1x3a h ASN 27 Cb 1.52 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 39.66 1x3a h ASN 27 CO -0.00 1.18 0.30 -0.26 -1.65 0.00 0.00 177.43 177.00 1x3a h PHE 28 N 0.26 0.64 -0.16 1.19 0.04 -0.81 -2.86 116.94 115.25 1x3a h PHE 28 Ca -0.02 0.00 -0.20 0.00 2.80 0.00 0.00 57.97 60.55 1x3a h PHE 28 Cb 1.12 -0.21 0.00 0.00 2.20 0.00 0.00 35.95 39.06 1x3a h PHE 28 CO 0.10 0.44 -0.71 -0.07 -0.60 0.00 0.00 178.31 177.47 1x3a h LEU 29 N 0.66 0.83 -9.40 1.54 3.38 -1.51 -3.44 115.31 107.37 1x3a h LEU 29 Ca 0.18 -0.52 -0.54 0.00 0.09 0.00 0.00 57.88 57.09 1x3a h LEU 29 Cb -0.02 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.49 1x3a h LEU 29 CO -0.03 1.30 0.73 -0.60 0.09 0.00 0.00 178.44 179.93 1x3a s ARG 30 N -3.80 4.33 0.09 1.13 6.06 -0.06 -5.03 118.95 121.67 1x3a s ARG 30 Ca -0.09 1.86 0.09 0.00 -2.50 0.00 0.00 55.73 55.09 1x3a s ARG 30 Cb 0.09 -3.49 -0.04 0.00 0.06 0.00 0.00 34.95 31.58 1x3a s ARG 30 CO 0.88 -0.47 -0.21 0.16 -2.50 0.00 0.00 175.30 173.17 1x3a s ASP 31 N 1.54 3.63 0.93 -2.12 1.47 -1.26 -4.81 116.67 116.05 1x3a s ASP 31 Ca 0.61 -0.57 -0.12 0.00 1.18 0.00 0.00 52.55 53.65 1x3a s ASP 31 Cb -0.30 -0.45 0.15 0.00 -0.34 0.00 0.00 42.92 41.98 1x3a s ASP 31 CO 0.26 0.21 1.09 -2.16 0.68 0.00 0.00 175.17 175.26 1x3a s PRO 32 N -1.80 0.98 0.91 2.11 0.04 -1.26 -5.05 135.00 130.93 1x3a s PRO 32 Ca 0.15 0.72 -0.15 0.00 0.04 0.00 0.00 61.00 61.76 1x3a s PRO 32 Cb -0.10 -1.79 0.23 0.00 0.04 0.00 0.00 34.50 32.88 1x3a s PRO 32 CO 0.07 -2.40 0.80 -0.35 0.04 0.00 0.00 177.00 175.16 1x3a n PRO 33 N -3.98 -2.60 -0.11 0.56 -0.04 -1.26 -5.04 135.00 122.53 1x3a n PRO 33 Ca 0.06 -1.29 -0.21 0.00 -0.04 0.00 0.00 63.50 62.03 1x3a n PRO 33 Cb 0.56 -1.21 -0.08 0.00 -0.04 0.00 0.00 33.50 32.73 1x3a n PRO 33 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1x3a n ALA 34 N -4.38 0.93 -0.37 0.55 0.00 -1.26 -4.41 120.51 111.58 1x3a n ALA 34 Ca -0.15 -0.80 0.28 0.00 0.00 0.00 0.00 53.44 52.76 1x3a n ALA 34 Cb 0.43 -0.08 0.54 0.00 0.00 0.00 0.00 19.45 20.34 1x3a n ALA 34 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1x3a h GLY 35 N -1.00 1.67 -4.22 0.00 0.00 -2.06 -3.41 103.07 94.04 1x3a h GLY 35 Ca -0.39 -0.19 -0.57 0.00 0.00 0.00 0.00 47.33 46.18 1x3a h GLY 35 CO -0.23 -0.40 0.50 1.55 0.00 0.00 0.00 176.54 177.95 1x3a n VAL 36 N -4.86 1.92 -3.44 4.60 3.14 -1.26 -4.94 118.33 113.49 1x3a n VAL 36 Ca 0.32 -0.48 -0.44 0.00 -2.96 0.00 0.00 64.34 60.79 1x3a n VAL 36 Cb 1.11 -1.54 -0.04 0.00 -1.06 0.00 0.00 33.84 32.31 1x3a n VAL 36 CO 0.00 0.00 0.00 -1.10 -6.46 0.00 0.00 176.83 169.27 1x3a s GLN 37 N -1.75 3.39 -0.87 1.45 1.11 -1.26 -4.97 119.66 116.75 1x3a s GLN 37 Ca 0.56 -2.60 -0.00 0.00 0.01 0.00 0.00 55.36 53.33 1x3a s GLN 37 Cb -0.58 -4.24 0.22 0.00 -1.01 0.00 0.00 33.01 27.39 1x3a s GLN 37 CO 0.61 -1.26 0.76 0.34 0.01 0.00 0.00 175.29 175.75 1x3a n PHE 38 N 3.64 4.05 -1.43 0.91 7.35 -1.26 -5.04 117.46 125.69 1x3a n PHE 38 Ca 0.14 -4.14 -0.49 0.00 -0.76 0.00 0.00 57.45 52.20 1x3a n PHE 38 Cb 0.43 -1.05 -0.09 0.00 0.35 0.00 0.00 39.48 39.12 1x3a n PHE 38 CO 0.00 0.00 0.00 -1.71 -0.76 0.00 0.00 176.76 174.29 1x3a n ASN 39 N 2.18 1.51 -3.59 -2.13 5.15 -1.26 -4.89 115.26 112.23 1x3a n ASN 39 Ca 0.22 0.31 -0.09 0.00 -0.60 0.00 0.00 54.58 54.42 1x3a n ASN 39 Cb 0.37 -1.16 -0.09 0.00 -0.53 0.00 0.00 39.78 38.36 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 1.40 0.00 0.00 177.26 178.78 1x3a s PHE 40 N 7.96 -0.78 -0.72 1.20 2.19 -1.26 -5.11 117.98 121.47 1x3a s PHE 40 Ca 1.16 1.35 -0.12 0.00 0.33 0.00 0.00 56.93 59.64 1x3a s PHE 40 Cb -0.99 0.22 0.19 0.00 -1.31 0.00 0.00 43.02 41.13 1x3a s PHE 40 CO 0.50 -0.52 0.63 0.34 1.83 0.00 0.00 175.22 178.00 1x3a s ASP 41 N 2.59 6.32 0.32 6.13 2.15 -1.26 -4.92 116.67 127.99 1x3a s ASP 41 Ca 0.02 -2.52 0.23 0.00 0.43 0.00 0.00 52.55 50.71 1x3a s ASP 41 Cb -0.13 -2.13 1.07 0.00 -0.30 0.00 0.00 42.92 41.44 1x3a s ASP 41 CO -0.13 -0.59 1.13 0.33 -0.17 0.00 0.00 175.17 175.74 1x3a n PHE 42 N 4.16 0.52 -0.03 -5.34 7.35 -1.26 0.23 117.46 123.09 1x3a n PHE 42 Ca 0.07 0.53 -0.13 0.00 -0.76 0.00 0.00 57.45 57.16 1x3a n PHE 42 Cb 0.44 -0.93 -0.09 0.00 0.35 0.00 0.00 39.48 39.25 1x3a n PHE 42 CO 0.00 0.00 0.00 -0.44 -0.76 0.00 0.00 176.76 175.56 1x3a h ASP 43 N 0.00 0.13 0.31 -2.13 5.19 -1.97 1.49 116.42 119.44 1x3a h ASP 43 Ca 0.63 -0.43 -0.08 0.00 -0.62 0.00 0.00 57.03 56.53 1x3a h ASP 43 Cb 2.03 -0.04 -0.01 0.00 0.18 0.00 0.00 39.33 41.49 1x3a h ASP 43 CO -0.35 0.53 -0.35 0.06 -3.12 0.00 0.00 179.24 176.02 1x3a h GLN 44 N -0.28 0.06 -0.29 3.56 3.07 0.25 -2.55 115.11 118.94 1x3a h GLN 44 Ca 0.01 -0.02 0.00 0.00 0.09 0.00 0.00 58.65 58.73 1x3a h GLN 44 Cb 0.49 -0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.04 1x3a h GLN 44 CO 0.01 0.41 0.00 -1.33 0.09 0.00 0.00 178.83 178.01 1x3a n MET 45 N -4.11 2.26 0.27 0.06 2.81 0.39 -4.35 117.12 114.45 1x3a n MET 45 Ca -0.02 -2.07 -0.14 0.00 -1.81 0.00 0.00 57.70 53.66 1x3a n MET 45 Cb 0.40 -1.44 -0.07 0.00 -0.71 0.00 0.00 33.22 31.40 1x3a n MET 45 CO 0.00 0.00 0.00 -0.92 1.51 0.00 0.00 175.97 176.56 1x3a h TYR 46 N 3.99 -0.67 -0.15 2.03 3.20 0.26 -3.02 116.97 122.61 1x3a h TYR 46 Ca 0.00 -0.02 -0.06 0.00 3.14 0.00 0.00 58.73 61.79 1x3a h TYR 46 Cb 0.90 0.22 -0.00 0.00 1.54 0.00 0.00 36.73 39.39 1x3a h TYR 46 CO 0.18 -0.35 -0.14 -1.00 -1.64 0.00 0.00 178.16 175.21 1x3a h PRO 47 N -1.07 0.36 -0.52 1.82 0.13 -1.80 -3.04 132.00 127.88 1x3a h PRO 47 Ca -0.07 -0.19 0.15 0.00 -0.87 0.00 0.00 66.00 65.02 1x3a h PRO 47 Cb 0.62 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 31.74 1x3a h PRO 47 CO 0.12 0.74 0.58 0.28 -0.23 0.00 0.00 178.00 179.49 1x3a h VAL 48 N -0.01 0.30 0.05 1.56 2.07 -1.76 0.23 116.25 118.69 1x3a h VAL 48 Ca 0.02 0.00 -0.27 0.00 0.82 0.00 0.00 66.70 67.27 1x3a h VAL 48 Cb 0.67 0.53 0.02 0.00 -1.52 0.00 0.00 31.29 31.00 1x3a h VAL 48 CO 0.04 0.00 -1.08 0.00 0.02 0.00 0.00 177.57 176.54 1x3a h ALA 49 N 1.32 0.07 -1.34 1.67 0.00 -1.41 -3.24 119.26 116.33 1x3a h ALA 49 Ca 0.25 -0.72 0.39 0.00 0.00 0.00 0.00 54.91 54.83 1x3a h ALA 49 Cb 1.41 0.08 -0.08 0.00 0.00 0.00 0.00 17.79 19.20 1x3a h ALA 49 CO -0.00 0.65 0.92 -0.07 0.00 0.00 0.00 179.25 180.75 1x3a h LEU 50 N 0.30 0.14 -0.47 0.00 3.38 -0.54 0.96 115.31 119.07 1x3a h LEU 50 Ca -0.15 0.05 -0.17 0.00 0.09 0.00 0.00 57.88 57.70 1x3a h LEU 50 Cb 1.75 0.03 -0.00 0.00 0.09 0.00 0.00 40.66 42.53 1x3a h LEU 50 CO 0.21 -0.02 -0.58 0.58 0.09 0.00 0.00 178.44 178.72 1x3a h VAL 51 N 0.10 1.32 -0.40 1.22 2.07 -1.60 -3.11 116.25 115.85 1x3a h VAL 51 Ca 0.70 -1.84 -0.07 0.00 0.82 0.00 0.00 66.70 66.31 1x3a h VAL 51 Cb 2.47 1.81 -0.02 0.00 -1.52 0.00 0.00 31.29 34.03 1x3a h VAL 51 CO -0.15 0.57 -0.02 0.24 0.02 0.00 0.00 177.57 178.23 1x3a h MET 52 N 0.43 0.66 0.45 1.57 2.86 0.82 -2.75 114.93 118.97 1x3a h MET 52 Ca 0.00 -0.17 -0.01 0.00 -2.06 0.00 0.00 59.70 57.46 1x3a h MET 52 Cb 1.14 -0.08 -0.02 0.00 0.06 0.00 0.00 31.60 32.70 1x3a h MET 52 CO 0.11 0.69 -0.39 -0.07 1.06 0.00 0.00 176.91 178.32 1x3a h LEU 53 N 0.62 -1.03 -1.68 1.22 3.38 -1.35 -0.11 115.31 116.36 1x3a h LEU 53 Ca 0.12 0.08 0.09 0.00 0.09 0.00 0.00 57.88 58.26 1x3a h LEU 53 Cb 0.42 0.33 -0.03 0.00 0.09 0.00 0.00 40.66 41.47 1x3a h LEU 53 CO 0.02 -0.55 0.37 0.06 0.09 0.00 0.00 178.44 178.42 1x3a h GLN 54 N -0.84 0.35 -0.44 1.13 3.07 -1.57 -1.39 115.11 115.42 1x3a h GLN 54 Ca -0.04 -0.02 -0.11 0.00 0.09 0.00 0.00 58.65 58.57 1x3a h GLN 54 Cb 0.73 -0.08 -0.01 0.00 0.08 0.00 0.00 27.48 28.19 1x3a h GLN 54 CO -0.03 0.23 -0.14 0.93 0.09 0.00 0.00 178.83 179.92 1x3a h GLU 55 N 0.37 0.87 -4.57 0.06 4.39 -1.08 -3.42 114.58 111.20 1x3a h GLU 55 Ca 0.25 -0.35 -0.58 0.00 0.34 0.00 0.00 59.36 59.01 1x3a h GLU 55 Cb 0.50 -0.04 -0.36 0.00 -0.10 0.00 0.00 28.75 28.75 1x3a h GLU 55 CO -0.06 0.99 -0.83 -0.51 -1.16 0.00 0.00 179.01 177.45 1x3a s ASP 56 N -6.53 2.53 0.10 1.42 1.01 -0.12 -5.01 116.67 110.07 1x3a s ASP 56 Ca -0.12 -0.44 -0.13 0.00 0.71 0.00 0.00 52.55 52.57 1x3a s ASP 56 Cb 0.11 -1.09 -0.17 0.00 1.01 0.00 0.00 42.92 42.79 1x3a s ASP 56 CO 0.84 -0.06 1.29 1.05 0.21 0.00 0.00 175.17 178.50 1x3a h GLU 57 N 8.00 0.79 0.00 8.23 4.11 -1.82 -3.01 114.58 130.88 1x3a h GLU 57 Ca -0.36 -0.66 0.00 0.00 0.07 0.00 0.00 59.36 58.41 1x3a h GLU 57 Cb 1.14 0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.53 1x3a h GLU 57 CO 0.50 1.26 0.08 -0.07 0.07 0.00 0.00 179.01 180.85 1x3a h LEU 58 N 0.52 0.00 0.11 3.06 3.38 -1.91 0.10 115.31 120.57 1x3a h LEU 58 Ca -0.06 0.00 -0.28 0.00 0.09 0.00 0.00 57.88 57.62 1x3a h LEU 58 Cb 1.43 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.18 1x3a h LEU 58 CO 0.16 0.00 -1.47 0.25 0.09 0.00 0.00 178.44 177.48 1x3a h LEU 59 N 0.00 0.37 0.20 1.67 5.85 -1.78 -3.29 115.31 118.33 1x3a h LEU 59 Ca 0.00 -0.85 -0.01 0.00 0.84 0.00 0.00 57.88 57.86 1x3a h LEU 59 Cb 0.16 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.07 1x3a h LEU 59 CO 0.00 1.64 -0.10 0.77 -0.34 0.00 0.00 178.44 180.41 1x3a h SER 60 N -0.29 -0.23 -1.26 1.25 4.64 -1.21 -2.11 113.55 114.34 1x3a h SER 60 Ca -0.32 0.01 0.42 0.00 -0.47 0.00 0.00 61.79 61.43 1x3a h SER 60 Cb 1.77 0.06 -0.13 0.00 -0.31 0.00 0.00 62.40 63.79 1x3a h SER 60 CO 0.05 0.10 0.80 0.07 -0.87 0.00 0.00 176.83 176.99 1x3a h LYS 61 N -0.81 0.11 0.08 4.77 2.10 -1.08 -1.13 116.57 120.61 1x3a h LYS 61 Ca -0.03 -0.01 -0.00 0.00 -2.00 0.00 0.00 60.65 58.61 1x3a h LYS 61 Cb 0.21 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.52 1x3a h LYS 61 CO 0.05 0.07 -0.04 0.52 -2.00 0.00 0.00 179.45 178.05 1x3a h MET 62 N 0.11 -0.10 -0.82 0.07 2.86 -1.63 -3.01 114.93 112.41 1x3a h MET 62 Ca 0.80 0.01 0.11 0.00 -2.06 0.00 0.00 59.70 58.56 1x3a h MET 62 Cb 2.44 0.02 -0.12 0.00 0.06 0.00 0.00 31.60 34.00 1x3a h MET 62 CO -0.45 -0.07 -0.37 -2.13 1.06 0.00 0.00 176.91 174.96 1x3a n ARG 63 N -2.75 -0.25 -0.18 1.72 0.63 -0.71 0.23 116.66 115.36 1x3a n ARG 63 Ca -0.01 1.25 -0.00 0.00 -0.92 0.00 0.00 57.85 58.17 1x3a n ARG 63 Cb 0.04 -1.85 0.09 0.00 0.45 0.00 0.00 32.46 31.19 1x3a n ARG 63 CO 0.00 0.00 0.00 0.35 -2.51 0.00 0.00 177.63 175.47 1x3a h PHE 64 N 0.00 0.09 -0.00 -0.14 3.57 -1.38 1.07 116.94 120.15 1x3a h PHE 64 Ca 0.23 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.77 1x3a h PHE 64 Cb 0.44 0.05 0.00 0.00 2.79 0.00 0.00 35.95 39.23 1x3a h PHE 64 CO -0.76 -0.08 -0.11 0.00 -2.23 0.00 0.00 178.31 175.14 1x3a n ALA 65 N -2.64 2.68 -0.69 2.41 0.00 0.29 -3.29 120.51 119.27 1x3a n ALA 65 Ca 0.08 -0.20 0.07 0.00 0.00 0.00 0.00 53.44 53.38 1x3a n ALA 65 Cb 0.31 -1.38 0.15 0.00 0.00 0.00 0.00 19.45 18.52 1x3a n ALA 65 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1x3a n LEU 66 N -1.26 2.78 -3.64 0.00 4.77 0.64 -4.64 117.00 115.65 1x3a n LEU 66 Ca 0.11 -2.68 -0.05 0.00 -0.03 0.00 0.00 56.01 53.36 1x3a n LEU 66 Cb 0.30 -0.34 -0.07 0.00 -2.33 0.00 0.00 43.42 40.98 1x3a n LEU 66 CO 0.26 0.66 0.59 -0.69 -1.33 0.00 0.00 177.39 176.88 1x3a s VAL 67 N -2.19 0.00 -2.00 4.08 1.01 0.33 -1.12 120.40 120.51 1x3a s VAL 67 Ca 0.27 0.00 0.12 0.00 0.00 0.00 0.00 61.98 62.37 1x3a s VAL 67 Cb 0.21 -1.00 0.35 0.00 0.00 0.00 0.00 36.38 35.94 1x3a s VAL 67 CO 0.06 0.00 1.16 -0.81 0.00 0.00 0.00 175.10 175.51 1x3a n PRO 68 N 3.64 0.49 -0.20 2.72 -0.04 -1.26 -4.53 135.00 135.83 1x3a n PRO 68 Ca -0.18 0.00 0.14 0.00 -0.04 0.00 0.00 63.50 63.42 1x3a n PRO 68 Cb 0.58 -1.39 0.26 0.00 -0.04 0.00 0.00 33.50 32.90 1x3a n PRO 68 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1x3a n LYS 69 N -0.89 -0.04 0.00 0.54 0.00 -1.26 -3.41 118.16 113.10 1x3a n LYS 69 Ca 0.09 0.88 0.00 0.00 0.00 0.00 0.00 58.31 59.29 1x3a n LYS 69 Cb 0.04 -1.48 0.00 0.00 0.00 0.00 0.00 35.03 33.59 1x3a n LYS 69 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1x3a n LEU 70 N -4.61 0.00 -4.66 3.14 4.77 -0.28 -4.99 117.00 110.36 1x3a n LEU 70 Ca 0.18 0.00 -0.30 0.00 -0.03 0.00 0.00 56.01 55.86 1x3a n LEU 70 Cb 0.61 -0.17 -0.08 0.00 -2.33 0.00 0.00 43.42 41.44 1x3a n LEU 70 CO -0.02 -0.35 -0.24 0.68 -1.33 0.00 0.00 177.39 176.12 1x3a s VAL 71 N -0.70 1.08 0.18 4.08 -7.23 -1.20 -4.99 120.40 111.62 1x3a s VAL 71 Ca 0.00 -2.00 -0.30 0.00 -1.81 0.00 0.00 61.98 57.87 1x3a s VAL 71 Cb 0.00 -2.32 -0.08 0.00 0.56 0.00 0.00 36.38 34.54 1x3a s VAL 71 CO 0.00 0.00 1.01 -0.54 -0.31 0.00 0.00 175.10 175.26 1x3a s LYS 72 N -3.81 4.71 0.20 4.82 3.01 -1.26 -4.06 119.74 123.34 1x3a s LYS 72 Ca 0.15 1.57 -0.04 0.00 -1.01 0.00 0.00 55.97 56.64 1x3a s LYS 72 Cb 0.03 -3.30 0.37 0.00 -1.01 0.00 0.00 37.83 33.92 1x3a s LYS 72 CO 0.08 0.26 1.10 -1.91 0.51 0.00 0.00 175.35 175.39 1x3a n GLU 73 N 2.16 -0.06 -0.11 1.68 2.13 -1.26 0.21 120.64 125.38 1x3a n GLU 73 Ca 0.01 1.09 -0.08 0.00 0.66 0.00 0.00 57.16 58.84 1x3a n GLU 73 Cb 0.47 -1.65 -0.00 0.00 0.27 0.00 0.00 31.44 30.53 1x3a n GLU 73 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1x3a h GLU 74 N 0.00 0.48 0.00 5.31 4.22 -1.98 -2.25 114.58 120.36 1x3a h GLU 74 Ca 0.36 -0.03 -0.00 0.00 0.08 0.00 0.00 59.36 59.77 1x3a h GLU 74 Cb 0.59 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1x3a h GLU 74 CO -0.71 0.32 -0.00 0.28 -2.18 0.00 0.00 179.01 176.71 1x3a h VAL 75 N 0.49 1.19 -1.00 0.32 2.07 0.20 -1.30 116.25 118.21 1x3a h VAL 75 Ca 0.14 -0.55 0.23 0.00 0.82 0.00 0.00 66.70 67.34 1x3a h VAL 75 Cb -0.05 1.56 -0.10 0.00 -1.52 0.00 0.00 31.29 31.18 1x3a h VAL 75 CO -0.03 0.14 0.63 0.15 0.02 0.00 0.00 177.57 178.48 1x3a h PHE 76 N -0.24 0.78 0.00 1.57 3.04 -0.34 0.71 116.94 122.48 1x3a h PHE 76 Ca -0.00 0.03 -0.26 0.00 3.98 0.00 0.00 57.97 61.71 1x3a h PHE 76 Cb 0.23 -0.23 0.02 0.00 2.56 0.00 0.00 35.95 38.53 1x3a h PHE 76 CO 0.00 0.12 -1.04 -1.49 -2.02 0.00 0.00 178.31 173.89 1x3a h TRP 77 N 0.51 1.04 -0.69 0.41 -0.00 -1.19 -2.16 115.95 113.87 1x3a h TRP 77 Ca 0.58 -0.57 0.06 0.00 -0.00 0.00 0.00 58.89 58.95 1x3a h TRP 77 Cb 1.26 -0.12 -0.04 0.00 -0.00 0.00 0.00 29.16 30.27 1x3a h TRP 77 CO -0.00 1.40 0.45 -0.09 -0.00 0.00 0.00 178.44 180.21 1x3a h ARG 78 N 0.38 0.72 0.05 0.49 1.12 0.29 -1.74 114.38 115.69 1x3a h ARG 78 Ca -0.13 -0.04 -0.00 0.00 -1.11 0.00 0.00 59.98 58.69 1x3a h ARG 78 Cb 1.69 -0.16 0.00 0.00 -0.01 0.00 0.00 29.97 31.49 1x3a h ARG 78 CO 0.20 0.47 -0.02 -0.91 -3.11 0.00 0.00 179.97 176.60 1x3a h ASN 79 N 0.74 -0.06 -0.96 -3.80 2.35 -1.25 -2.51 115.58 110.09 1x3a h ASN 79 Ca 0.29 -0.02 0.28 0.00 -0.55 0.00 0.00 56.30 56.30 1x3a h ASN 79 Cb 0.22 0.01 -0.17 0.00 0.05 0.00 0.00 38.32 38.43 1x3a h ASN 79 CO -0.09 0.45 0.14 0.22 -1.65 0.00 0.00 177.43 176.49 1x3a h TYR 80 N -1.02 0.15 0.42 1.19 3.20 -1.33 -0.55 116.97 119.03 1x3a h TYR 80 Ca -0.01 0.06 -0.02 0.00 3.14 0.00 0.00 58.73 61.90 1x3a h TYR 80 Cb 0.08 0.09 0.00 0.00 1.54 0.00 0.00 36.73 38.45 1x3a h TYR 80 CO 0.01 -0.39 -0.20 0.74 -1.64 0.00 0.00 178.16 176.67 1x3a h PHE 81 N 0.05 -0.52 -0.73 -3.82 0.04 -1.44 -2.93 116.94 107.59 1x3a h PHE 81 Ca 0.62 -0.01 0.11 0.00 2.80 0.00 0.00 57.97 61.48 1x3a h PHE 81 Cb 1.33 0.17 -0.11 0.00 2.20 0.00 0.00 35.95 39.54 1x3a h PHE 81 CO -0.38 -0.22 -0.29 0.98 -0.60 0.00 0.00 178.31 177.79 1x3a n TYR 82 N -5.17 -0.01 -0.27 -0.55 9.36 -0.28 0.20 117.16 120.45 1x3a n TYR 82 Ca -0.09 0.90 -0.05 0.00 3.32 0.00 0.00 57.90 61.98 1x3a n TYR 82 Cb 0.28 -0.75 0.06 0.00 -0.63 0.00 0.00 39.34 38.29 1x3a n TYR 82 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1x3a h ARG 83 N 0.00 0.98 0.36 2.98 -0.00 -1.46 -3.06 114.38 114.18 1x3a h ARG 83 Ca 0.24 -0.07 -0.00 0.00 -0.50 0.00 0.00 59.98 59.65 1x3a h ARG 83 Cb 0.42 -0.21 -0.03 0.00 0.00 0.00 0.00 29.97 30.15 1x3a h ARG 83 CO -0.72 0.67 -0.51 0.28 0.00 0.00 0.00 179.97 179.69 1x3a h VAL 84 N 1.00 0.00 -0.93 2.04 2.07 0.24 -2.14 116.25 118.53 1x3a h VAL 84 Ca 0.27 0.00 0.26 0.00 0.82 0.00 0.00 66.70 68.05 1x3a h VAL 84 Cb -0.08 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 29.53 1x3a h VAL 84 CO -0.05 0.00 0.14 -1.28 0.02 0.00 0.00 177.57 176.39 1x3a h SER 85 N -0.91 -0.24 0.25 0.57 0.87 -1.13 0.96 113.55 113.92 1x3a h SER 85 Ca -0.04 0.24 0.01 0.00 -1.23 0.00 0.00 61.79 60.77 1x3a h SER 85 Cb 0.83 0.38 -0.03 0.00 -0.44 0.00 0.00 62.40 63.14 1x3a h SER 85 CO -0.15 -0.28 -0.32 -0.07 -0.53 0.00 0.00 176.83 175.48 1x3a h LEU 86 N 0.09 -0.90 -0.33 2.23 3.38 -1.31 0.28 115.31 118.75 1x3a h LEU 86 Ca 0.58 0.09 0.07 0.00 0.09 0.00 0.00 57.88 58.71 1x3a h LEU 86 Cb 1.22 0.32 -0.08 0.00 0.09 0.00 0.00 40.66 42.20 1x3a h LEU 86 CO -0.79 -0.44 -0.33 0.40 0.09 0.00 0.00 178.44 177.37 1x3a h ILE 87 N -0.63 0.24 -0.37 1.22 2.04 -0.38 0.19 117.51 119.83 1x3a h ILE 87 Ca -0.00 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.84 1x3a h ILE 87 Cb 0.60 0.24 -0.02 0.00 -0.74 0.00 0.00 36.82 36.90 1x3a h ILE 87 CO -0.11 0.00 0.16 0.11 0.00 0.00 0.00 178.15 178.31 1x3a h LYS 88 N -0.29 0.51 -0.35 2.37 1.57 -1.15 -2.57 116.57 116.66 1x3a h LYS 88 Ca 0.15 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1x3a h LYS 88 Cb 0.54 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.74 1x3a h LYS 88 CO -0.49 0.42 0.05 0.37 -0.57 0.00 0.00 179.45 179.22 1x3a h GLN 89 N 0.51 0.58 0.00 3.15 5.75 0.18 -2.16 115.11 123.12 1x3a h GLN 89 Ca 0.13 -0.16 0.00 0.00 -0.15 0.00 0.00 58.65 58.47 1x3a h GLN 89 Cb 0.09 -0.06 0.00 0.00 1.07 0.00 0.00 27.48 28.57 1x3a h GLN 89 CO -0.02 0.67 0.00 0.45 -2.65 0.00 0.00 178.83 177.28 1x3a n SER 90 N -4.57 0.00 -3.08 -0.69 2.88 0.44 -2.67 113.62 105.93 1x3a n SER 90 Ca -0.02 0.44 -0.35 0.00 -1.33 0.00 0.00 58.87 57.62 1x3a n SER 90 Cb 0.23 -0.45 0.01 0.00 -0.75 0.00 0.00 64.21 63.25 1x3a n SER 90 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1x3a n ALA 91 N -1.45 5.65 -3.49 -1.46 0.00 -0.81 -4.87 120.51 114.08 1x3a n ALA 91 Ca 0.01 -4.47 -0.16 0.00 0.00 0.00 0.00 53.44 48.82 1x3a n ALA 91 Cb 0.03 -1.48 -0.05 0.00 0.00 0.00 0.00 19.45 17.95 1x3a n ALA 91 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 1x3a s GLN 92 N -3.92 1.10 -0.51 0.00 -0.21 -1.09 -4.92 119.66 110.11 1x3a s GLN 92 Ca 0.46 0.03 -0.06 0.00 0.02 0.00 0.00 55.36 55.81 1x3a s GLN 92 Cb 0.31 0.51 0.06 0.00 1.00 0.00 0.00 33.01 34.90 1x3a s GLN 92 CO -0.21 -0.39 0.16 1.28 -2.12 0.00 0.00 175.29 174.01 1x3a n LEU 93 N 0.50 -0.22 -4.53 2.90 4.32 -1.26 -4.68 117.00 114.03 1x3a n LEU 93 Ca -0.18 -0.01 -0.56 0.00 -0.02 0.00 0.00 56.01 55.24 1x3a n LEU 93 Cb 0.59 -1.08 -0.08 0.00 -1.62 0.00 0.00 43.42 41.23 1x3a n LEU 93 CO 0.20 0.03 1.57 0.35 -1.22 0.00 0.00 177.39 178.32 1x3a n THR 94 N -2.73 0.19 -1.51 -5.08 -2.24 -1.26 -4.78 114.28 96.87 1x3a n THR 94 Ca 0.03 -0.12 -0.53 0.00 -2.27 0.00 0.00 64.05 61.16 1x3a n THR 94 Cb 0.45 -1.22 -0.06 0.00 -2.10 0.00 0.00 70.33 67.40 1x3a n THR 94 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1x3a n SER 95 N 7.39 0.30 -1.35 3.42 3.41 -1.26 -4.54 113.62 120.98 1x3a n SER 95 Ca 0.38 1.14 0.10 0.00 -0.26 0.00 0.00 58.87 60.23 1x3a n SER 95 Cb 0.13 -1.04 -0.06 0.00 -0.26 0.00 0.00 64.21 62.98 1x3a n SER 95 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x3a n GLY 96 N 1.85 -3.57 3.71 5.00 0.00 -1.26 -4.92 105.19 106.00 1x3a n GLY 96 Ca 0.18 -1.01 -0.30 0.00 0.00 0.00 0.00 46.02 44.89 1x3a n GLY 96 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x3a s PRO 97 N -4.60 1.09 0.23 1.61 0.04 -1.26 -5.08 135.00 127.02 1x3a s PRO 97 Ca 0.00 0.76 -0.06 0.00 0.04 0.00 0.00 61.00 61.74 1x3a s PRO 97 Cb 0.00 -1.79 -0.02 0.00 0.04 0.00 0.00 34.50 32.72 1x3a s PRO 97 CO 0.00 -2.34 0.30 -1.12 0.04 0.00 0.00 177.00 173.88 1x3a s SER 98 N -3.43 0.09 1.36 6.66 0.01 -1.26 -5.16 113.70 111.96 1x3a s SER 98 Ca 0.64 -1.19 -0.20 0.00 1.31 0.00 0.00 55.95 56.51 1x3a s SER 98 Cb -0.18 0.49 0.35 0.00 0.21 0.00 0.00 66.02 66.88 1x3a s SER 98 CO 0.57 -1.00 0.95 -0.44 0.41 0.00 0.00 173.24 173.74 1x3a s SER 99 N -3.10 -0.56 0.00 2.44 0.01 -1.26 -5.01 113.70 106.22 1x3a s SER 99 Ca 0.31 1.08 0.00 0.00 1.31 0.00 0.00 55.95 58.66 1x3a s SER 99 Cb 0.03 -1.60 0.00 0.00 0.21 0.00 0.00 66.02 64.66 1x3a s SER 99 CO 0.11 -5.08 0.00 0.61 0.41 0.00 0.00 173.24 169.29