#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 6.57 -0.16 1.61 0.01 -1.26 -4.89 113.70 115.59 1x3a s SER 2 Ca 0.00 1.61 -0.16 0.00 1.31 0.00 0.00 55.95 58.71 1x3a s SER 2 Cb 0.00 -2.53 -0.23 0.00 0.21 0.00 0.00 66.02 63.46 1x3a s SER 2 CO 0.00 -1.10 0.35 0.77 0.41 0.00 0.00 173.24 173.67 1x3a h SER 3 N 9.84 0.21 -0.17 2.44 4.64 -2.15 -3.48 113.55 124.88 1x3a h SER 3 Ca -0.31 -0.73 0.25 0.00 -0.47 0.00 0.00 61.79 60.52 1x3a h SER 3 Cb 1.13 -0.07 -0.20 0.00 -0.31 0.00 0.00 62.40 62.96 1x3a h SER 3 CO 1.00 1.62 0.12 -0.83 -0.87 0.00 0.00 176.83 177.87 1x3a s GLY 4 N -5.09 -0.58 -0.55 -0.77 0.00 -1.26 -5.12 107.32 93.96 1x3a s GLY 4 Ca -0.25 2.57 -0.17 0.00 0.00 0.00 0.00 44.72 46.87 1x3a s GLY 4 CO 0.69 4.04 0.55 -0.56 0.00 0.00 0.00 173.10 177.82 1x3a s SER 5 N 2.97 6.19 0.50 1.64 0.01 -1.26 -5.06 113.70 118.69 1x3a s SER 5 Ca 0.14 -1.67 0.00 0.00 1.31 0.00 0.00 55.95 55.72 1x3a s SER 5 Cb -0.05 -2.23 0.01 0.00 0.21 0.00 0.00 66.02 63.96 1x3a s SER 5 CO -0.16 -0.92 0.73 -0.55 0.41 0.00 0.00 173.24 172.75 1x3a s SER 6 N 3.56 5.59 -0.43 2.44 0.15 -1.26 -5.08 113.70 118.66 1x3a s SER 6 Ca 0.05 0.20 0.00 0.00 0.70 0.00 0.00 55.95 56.90 1x3a s SER 6 Cb -0.28 -1.28 0.20 0.00 -1.71 0.00 0.00 66.02 62.95 1x3a s SER 6 CO 0.04 -0.91 0.91 0.61 1.20 0.00 0.00 173.24 175.10 1x3a n GLY 7 N -2.22 -1.13 3.63 9.45 0.00 -1.26 -5.06 105.19 108.60 1x3a n GLY 7 Ca 0.04 0.87 -0.43 0.00 0.00 0.00 0.00 46.02 46.50 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 0.92 4.18 -0.76 2.61 2.01 -1.26 -3.74 115.64 119.60 1x3a s THR 8 Ca 0.27 1.33 -0.08 0.00 0.31 0.00 0.00 61.69 63.51 1x3a s THR 8 Cb 0.06 -4.22 0.08 0.00 0.01 0.00 0.00 72.50 68.44 1x3a s THR 8 CO -0.08 -0.52 0.24 0.59 -0.69 0.00 0.00 174.62 174.16 1x3a n ASN 9 N 7.59 -1.64 -4.33 3.53 3.02 -1.26 0.05 115.26 122.22 1x3a n ASN 9 Ca 0.14 -0.15 -0.36 0.00 -0.03 0.00 0.00 54.58 54.18 1x3a n ASN 9 Cb 0.47 -1.48 -0.06 0.00 -0.61 0.00 0.00 39.78 38.10 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 1x3a n ASP 10 N -1.89 -1.62 0.07 6.41 8.00 -1.25 -4.70 116.55 121.57 1x3a n ASP 10 Ca 0.03 -1.15 0.13 0.00 0.71 0.00 0.00 54.79 54.51 1x3a n ASP 10 Cb 0.49 -2.16 0.38 0.00 -0.02 0.00 0.00 41.12 39.81 1x3a n ASP 10 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1x3a n GLU 11 N -4.31 0.21 0.23 -1.24 0.28 0.11 -3.93 120.64 111.98 1x3a n GLU 11 Ca -0.03 0.13 -0.15 0.00 -0.16 0.00 0.00 57.16 56.95 1x3a n GLU 11 Cb 0.54 -1.70 -0.08 0.00 1.43 0.00 0.00 31.44 31.62 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 -0.51 0.03 3.44 4.39 -1.87 -3.12 114.58 116.94 1x3a h GLU 12 Ca 0.00 0.03 0.02 0.00 0.34 0.00 0.00 59.36 59.76 1x3a h GLU 12 Cb 0.68 0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 29.42 1x3a h GLU 12 CO 0.00 -0.34 -0.18 0.00 -1.16 0.00 0.00 179.01 177.33 1x3a h THR 13 N -0.53 0.57 -0.70 1.13 1.03 -1.97 -2.46 112.91 109.98 1x3a h THR 13 Ca -0.05 0.00 0.20 0.00 -0.01 0.00 0.00 66.41 66.54 1x3a h THR 13 Cb 0.41 0.57 -0.13 0.00 -1.07 0.00 0.00 68.15 67.93 1x3a h THR 13 CO 0.08 0.00 0.03 -0.38 -0.01 0.00 0.00 175.52 175.24 1x3a n ILE 14 N -5.31 -0.29 -0.10 0.00 -0.00 -1.18 0.24 119.36 112.71 1x3a n ILE 14 Ca -0.05 1.53 -0.13 0.00 -0.00 0.00 0.00 62.75 64.10 1x3a n ILE 14 Cb 0.23 -2.24 -0.04 0.00 -0.00 0.00 0.00 39.64 37.59 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 0.70 -0.63 0.38 4.15 -1.45 -2.45 115.11 115.81 1x3a h GLN 15 Ca 0.43 -0.34 0.06 0.00 0.77 0.00 0.00 58.65 59.57 1x3a h GLN 15 Cb 0.89 -0.00 -0.05 0.00 0.21 0.00 0.00 27.48 28.53 1x3a h GLN 15 CO -0.65 0.94 0.34 1.96 -1.93 0.00 0.00 178.83 179.49 1x3a h GLN 16 N 0.45 0.61 0.22 1.69 1.08 0.32 -1.65 115.11 117.84 1x3a h GLN 16 Ca 0.06 -0.04 -0.01 0.00 -1.45 0.00 0.00 58.65 57.21 1x3a h GLN 16 Cb 0.77 -0.14 0.00 0.00 -0.05 0.00 0.00 27.48 28.07 1x3a h GLN 16 CO 0.06 0.40 -0.11 1.96 -0.95 0.00 0.00 178.83 180.20 1x3a h GLN 17 N 0.63 -0.29 -0.47 1.46 4.20 -0.96 -2.70 115.11 116.98 1x3a h GLN 17 Ca 0.28 0.02 0.10 0.00 0.06 0.00 0.00 58.65 59.11 1x3a h GLN 17 Cb 0.19 0.06 -0.10 0.00 0.30 0.00 0.00 27.48 27.94 1x3a h GLN 17 CO -0.18 -0.04 -0.21 0.82 -0.67 0.00 0.00 178.83 178.54 1x3a h ILE 18 N -0.50 0.37 -0.85 2.54 2.04 -1.17 0.07 117.51 120.01 1x3a h ILE 18 Ca -0.03 0.00 0.12 0.00 1.00 0.00 0.00 64.86 65.95 1x3a h ILE 18 Cb 0.37 0.37 -0.08 0.00 -0.74 0.00 0.00 36.82 36.74 1x3a h ILE 18 CO 0.05 0.00 0.47 -0.07 0.00 0.00 0.00 178.15 178.60 1x3a h LEU 19 N -0.11 0.62 -0.54 1.44 3.38 -1.27 -1.65 115.31 117.19 1x3a h LEU 19 Ca 0.22 0.07 0.11 0.00 0.09 0.00 0.00 57.88 58.37 1x3a h LEU 19 Cb 0.46 -0.04 -0.09 0.00 0.09 0.00 0.00 40.66 41.08 1x3a h LEU 19 CO -0.54 0.31 0.01 0.00 0.09 0.00 0.00 178.44 178.31 1x3a h ALA 20 N 1.51 0.52 -0.85 1.53 0.00 -0.64 -1.53 119.26 119.82 1x3a h ALA 20 Ca 0.44 0.16 0.18 0.00 0.00 0.00 0.00 54.91 55.69 1x3a h ALA 20 Cb 0.53 0.27 -0.16 0.00 0.00 0.00 0.00 17.79 18.42 1x3a h ALA 20 CO -0.31 -0.38 -0.15 -0.07 0.00 0.00 0.00 179.25 178.34 1x3a h LEU 21 N 0.13 -0.68 -0.54 0.00 3.38 -1.04 0.21 115.31 116.77 1x3a h LEU 21 Ca 0.27 0.25 0.09 0.00 0.09 0.00 0.00 57.88 58.58 1x3a h LEU 21 Cb 0.42 0.49 -0.10 0.00 0.09 0.00 0.00 40.66 41.56 1x3a h LEU 21 CO -0.45 -0.27 -0.40 0.28 0.09 0.00 0.00 178.44 177.69 1x3a h SER 22 N 0.02 -1.38 -0.47 -0.43 0.02 -1.33 0.58 113.55 110.55 1x3a h SER 22 Ca 0.43 0.23 0.14 0.00 -0.84 0.00 0.00 61.79 61.75 1x3a h SER 22 Cb 0.70 0.63 -0.02 0.00 0.14 0.00 0.00 62.40 63.86 1x3a h SER 22 CO -0.84 -0.33 0.36 0.00 -1.14 0.00 0.00 176.83 174.88 1x3a h ALA 23 N 0.68 2.39 -2.63 3.77 0.00 -1.01 -3.41 119.26 119.04 1x3a h ALA 23 Ca 0.18 -0.02 -0.58 0.00 0.00 0.00 0.00 54.91 54.50 1x3a h ALA 23 Cb 0.56 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.35 1x3a h ALA 23 CO -0.66 -0.61 -0.15 0.34 0.00 0.00 0.00 179.25 178.18 1x3a s ASP 24 N -6.10 6.77 -0.05 0.00 2.15 0.20 -4.99 116.67 114.66 1x3a s ASP 24 Ca -0.05 0.97 0.07 0.00 0.43 0.00 0.00 52.55 53.98 1x3a s ASP 24 Cb 0.19 -2.25 -0.11 0.00 -0.30 0.00 0.00 42.92 40.45 1x3a s ASP 24 CO 0.69 0.16 0.09 2.29 -0.17 0.00 0.00 175.17 178.23 1x3a n LYS 25 N 0.98 1.76 0.20 4.34 -0.00 -1.26 -4.50 118.16 119.67 1x3a n LYS 25 Ca -0.07 -0.03 0.13 0.00 -0.00 0.00 0.00 58.31 58.34 1x3a n LYS 25 Cb 0.52 -1.20 0.70 0.00 -0.00 0.00 0.00 35.03 35.05 1x3a n LYS 25 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.40 177.47 1x3a h ARG 26 N 0.00 0.00 0.00 -1.58 0.11 -1.94 0.18 114.38 111.15 1x3a h ARG 26 Ca -0.12 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.96 1x3a h ARG 26 Cb 1.04 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.12 1x3a h ARG 26 CO 0.01 0.00 -0.35 -2.95 0.10 0.00 0.00 179.97 176.78 1x3a h ASN 27 N 0.00 0.00 1.18 0.08 7.08 -1.90 -1.74 115.58 120.28 1x3a h ASN 27 Ca 0.00 -0.04 -0.10 0.00 -3.08 0.00 0.00 56.30 53.08 1x3a h ASN 27 Cb 0.01 0.00 -0.02 0.00 -2.08 0.00 0.00 38.32 36.24 1x3a h ASN 27 CO 0.00 0.02 -0.86 -0.26 -2.08 0.00 0.00 177.43 174.25 1x3a h PHE 28 N 0.00 0.00 0.03 4.14 0.04 -0.92 -3.37 116.94 116.87 1x3a h PHE 28 Ca 0.00 0.00 -0.37 0.00 2.80 0.00 0.00 57.97 60.40 1x3a h PHE 28 Cb 0.91 0.00 -0.06 0.00 2.20 0.00 0.00 35.95 39.00 1x3a h PHE 28 CO 0.00 0.40 -2.30 1.28 -0.60 0.00 0.00 178.31 177.09 1x3a n LEU 29 N -3.01 2.28 -4.62 1.54 4.77 -1.18 -4.72 117.00 112.06 1x3a n LEU 29 Ca -0.02 0.00 -0.43 0.00 -0.03 0.00 0.00 56.01 55.53 1x3a n LEU 29 Cb 0.72 -0.66 -0.03 0.00 -2.33 0.00 0.00 43.42 41.13 1x3a n LEU 29 CO 0.41 0.81 1.55 -0.60 -1.33 0.00 0.00 177.39 178.23 1x3a s ARG 30 N -2.53 3.56 -0.02 3.23 6.06 -0.66 -4.98 118.95 123.61 1x3a s ARG 30 Ca -0.26 1.81 -0.02 0.00 -2.50 0.00 0.00 55.73 54.76 1x3a s ARG 30 Cb 0.08 -4.17 -0.04 0.00 0.06 0.00 0.00 34.95 30.88 1x3a s ARG 30 CO 0.69 -1.59 0.13 -0.51 -2.50 0.00 0.00 175.30 171.52 1x3a s ASP 31 N 5.69 6.05 0.83 -2.12 1.01 -1.26 -4.87 116.67 122.00 1x3a s ASP 31 Ca 0.83 0.27 -0.11 0.00 0.71 0.00 0.00 52.55 54.25 1x3a s ASP 31 Cb -0.28 -1.84 0.09 0.00 1.01 0.00 0.00 42.92 41.90 1x3a s ASP 31 CO 0.33 0.29 1.09 -2.16 0.21 0.00 0.00 175.17 174.93 1x3a s PRO 32 N -1.71 1.78 1.24 8.23 0.04 -1.26 -5.05 135.00 138.28 1x3a s PRO 32 Ca 0.23 1.00 -0.21 0.00 0.04 0.00 0.00 61.00 62.07 1x3a s PRO 32 Cb -0.12 -1.85 0.31 0.00 0.04 0.00 0.00 34.50 32.87 1x3a s PRO 32 CO 0.14 -1.93 1.11 -1.25 0.04 0.00 0.00 177.00 175.12 1x3a s PRO 33 N -4.92 -1.56 -0.22 0.56 0.04 -1.26 -5.03 135.00 122.61 1x3a s PRO 33 Ca 0.62 -0.19 -0.18 0.00 0.04 0.00 0.00 61.00 61.29 1x3a s PRO 33 Cb -0.18 -1.57 -0.18 0.00 0.04 0.00 0.00 34.50 32.62 1x3a s PRO 33 CO 0.56 -3.91 0.10 0.00 0.04 0.00 0.00 177.00 173.79 1x3a n ALA 34 N -4.88 0.89 -0.36 8.56 0.00 -1.26 -4.29 120.51 119.17 1x3a n ALA 34 Ca 0.15 -0.63 0.33 0.00 0.00 0.00 0.00 53.44 53.29 1x3a n ALA 34 Cb 0.60 -0.43 0.59 0.00 0.00 0.00 0.00 19.45 20.21 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 -0.78 1.96 -2.18 0.00 0.00 -2.06 -3.40 103.07 96.61 1x3a h GLY 35 Ca -0.43 -0.15 -0.55 0.00 0.00 0.00 0.00 47.33 46.20 1x3a h GLY 35 CO -0.23 -0.64 0.51 0.54 0.00 0.00 0.00 176.54 176.72 1x3a s VAL 36 N -5.47 2.20 -0.57 4.60 0.11 -1.26 -4.98 120.40 115.03 1x3a s VAL 36 Ca -0.09 0.13 -0.08 0.00 -2.93 0.00 0.00 61.98 59.01 1x3a s VAL 36 Cb 0.32 -3.05 0.15 0.00 -1.53 0.00 0.00 36.38 32.26 1x3a s VAL 36 CO 0.79 -0.02 0.43 0.00 -3.33 0.00 0.00 175.10 172.97 1x3a s GLN 37 N -3.31 2.66 -0.47 1.54 -2.07 -1.26 -4.99 119.66 111.75 1x3a s GLN 37 Ca 0.80 -2.08 0.03 0.00 -1.82 0.00 0.00 55.36 52.29 1x3a s GLN 37 Cb -0.36 -3.94 0.15 0.00 -1.09 0.00 0.00 33.01 27.77 1x3a s GLN 37 CO 0.39 -1.20 0.30 0.12 -1.32 0.00 0.00 175.29 173.57 1x3a s PHE 38 N 0.79 2.05 -1.16 9.60 5.36 -1.26 -5.05 117.98 128.31 1x3a s PHE 38 Ca 0.11 -2.53 -0.21 0.00 -0.96 0.00 0.00 56.93 53.34 1x3a s PHE 38 Cb -0.22 -1.83 0.01 0.00 -0.34 0.00 0.00 43.02 40.65 1x3a s PHE 38 CO -0.03 -0.75 1.75 -0.80 -1.46 0.00 0.00 175.22 173.93 1x3a s ASN 39 N 0.04 6.09 -0.49 6.13 -0.87 -1.26 -4.93 114.94 119.65 1x3a s ASN 39 Ca 0.21 -1.80 -0.19 0.00 -1.57 0.00 0.00 52.86 49.52 1x3a s ASN 39 Cb -0.16 -2.58 0.05 0.00 -0.02 0.00 0.00 41.25 38.54 1x3a s ASN 39 CO -0.06 -1.93 0.58 0.12 -2.57 0.00 0.00 177.10 173.25 1x3a s PHE 40 N 6.87 3.08 -1.09 2.20 5.36 -1.26 -5.00 117.98 128.14 1x3a s PHE 40 Ca 0.58 -0.52 -0.18 0.00 -0.96 0.00 0.00 56.93 55.84 1x3a s PHE 40 Cb 0.01 -3.42 0.11 0.00 -0.34 0.00 0.00 43.02 39.38 1x3a s PHE 40 CO 0.04 -0.96 1.39 -0.51 -1.46 0.00 0.00 175.22 173.72 1x3a s ASP 41 N 2.54 6.76 0.19 6.13 1.01 -1.26 -4.87 116.67 127.17 1x3a s ASP 41 Ca 0.14 -2.24 -0.19 0.00 0.71 0.00 0.00 52.55 50.97 1x3a s ASP 41 Cb -0.19 -2.47 0.14 0.00 1.01 0.00 0.00 42.92 41.41 1x3a s ASP 41 CO 0.12 -1.10 1.59 0.15 0.21 0.00 0.00 175.17 176.14 1x3a h PHE 42 N 8.37 -0.82 -1.40 4.23 3.57 -1.94 0.60 116.94 129.56 1x3a h PHE 42 Ca 0.26 0.07 0.41 0.00 3.53 0.00 0.00 57.97 62.24 1x3a h PHE 42 Cb 0.95 0.45 -0.06 0.00 2.79 0.00 0.00 35.95 40.09 1x3a h PHE 42 CO 1.22 -0.37 1.15 0.22 -2.23 0.00 0.00 178.31 178.31 1x3a h ASP 43 N -0.14 0.00 0.09 0.41 1.82 -1.99 2.60 116.42 119.21 1x3a h ASP 43 Ca 0.24 0.00 -0.05 0.00 -0.39 0.00 0.00 57.03 56.83 1x3a h ASP 43 Cb 0.54 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.54 1x3a h ASP 43 CO -0.67 0.00 -1.96 0.00 -1.61 0.00 0.00 179.24 174.99 1x3a n GLN 44 N -3.78 0.66 -0.23 0.28 6.02 0.19 -4.21 117.38 116.30 1x3a n GLN 44 Ca 0.31 -0.14 0.09 0.00 -0.01 0.00 0.00 57.00 57.25 1x3a n GLN 44 Cb 1.58 -1.55 0.21 0.00 1.02 0.00 0.00 30.24 31.50 1x3a n GLN 44 CO 0.00 0.00 0.00 -1.33 -1.01 0.00 0.00 177.06 174.72 1x3a n MET 45 N -2.37 2.55 0.19 -1.09 2.81 0.58 -4.41 117.12 115.39 1x3a n MET 45 Ca -0.08 -2.23 -0.11 0.00 -1.81 0.00 0.00 57.70 53.48 1x3a n MET 45 Cb 0.66 -1.41 -0.06 0.00 -0.71 0.00 0.00 33.22 31.69 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 3.28 -0.51 -0.31 2.03 3.20 0.35 -3.10 116.97 121.90 1x3a h TYR 46 Ca 0.00 -0.01 -0.13 0.00 3.14 0.00 0.00 58.73 61.73 1x3a h TYR 46 Cb 0.85 0.17 -0.00 0.00 1.54 0.00 0.00 36.73 39.28 1x3a h TYR 46 CO 0.30 -0.23 -0.31 -1.00 -1.64 0.00 0.00 178.16 175.28 1x3a h PRO 47 N -1.07 0.76 -0.24 1.82 0.13 -1.82 -2.99 132.00 128.59 1x3a h PRO 47 Ca -0.06 -0.40 0.07 0.00 -0.87 0.00 0.00 66.00 64.74 1x3a h PRO 47 Cb 0.51 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.65 1x3a h PRO 47 CO 0.09 1.03 0.31 0.28 -0.23 0.00 0.00 178.00 179.48 1x3a h VAL 48 N 0.52 0.36 0.04 1.56 2.07 -1.77 0.21 116.25 119.25 1x3a h VAL 48 Ca 0.05 0.00 -0.27 0.00 0.82 0.00 0.00 66.70 67.30 1x3a h VAL 48 Cb 0.89 0.74 0.02 0.00 -1.52 0.00 0.00 31.29 31.42 1x3a h VAL 48 CO 0.08 0.00 -1.10 0.00 0.02 0.00 0.00 177.57 176.57 1x3a h ALA 49 N 1.61 0.14 -1.05 1.67 0.00 -1.44 -3.25 119.26 116.94 1x3a h ALA 49 Ca 0.12 -0.73 0.27 0.00 0.00 0.00 0.00 54.91 54.57 1x3a h ALA 49 Cb 0.73 0.06 -0.09 0.00 0.00 0.00 0.00 17.79 18.49 1x3a h ALA 49 CO -0.00 0.73 0.68 -0.07 0.00 0.00 0.00 179.25 180.59 1x3a h LEU 50 N 0.31 0.40 -1.08 0.00 3.38 -0.97 0.60 115.31 117.95 1x3a h LEU 50 Ca -0.14 0.08 -0.09 0.00 0.09 0.00 0.00 57.88 57.82 1x3a h LEU 50 Cb 1.75 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 42.50 1x3a h LEU 50 CO 0.21 0.08 -0.30 0.58 0.09 0.00 0.00 178.44 179.10 1x3a h VAL 51 N 0.35 1.26 0.00 1.22 2.07 -1.59 -2.27 116.25 117.30 1x3a h VAL 51 Ca 0.59 -1.25 0.00 0.00 0.82 0.00 0.00 66.70 66.86 1x3a h VAL 51 Cb 1.57 1.48 0.00 0.00 -1.52 0.00 0.00 31.29 32.82 1x3a h VAL 51 CO -0.27 0.38 0.00 0.24 0.02 0.00 0.00 177.57 177.94 1x3a h MET 52 N 0.25 0.00 0.02 1.57 2.86 0.08 -3.13 114.93 116.57 1x3a h MET 52 Ca 0.03 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.67 1x3a h MET 52 Cb 0.65 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.31 1x3a h MET 52 CO 0.05 0.00 -0.01 -0.07 1.06 0.00 0.00 176.91 177.94 1x3a h LEU 53 N 0.00 -0.02 -0.75 1.22 3.38 -0.97 -2.90 115.31 115.28 1x3a h LEU 53 Ca 0.00 -0.69 0.05 0.00 0.09 0.00 0.00 57.88 57.33 1x3a h LEU 53 Cb 0.59 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.29 1x3a h LEU 53 CO 0.00 0.70 0.45 0.06 0.09 0.00 0.00 178.44 179.74 1x3a h GLN 54 N -0.75 0.83 0.61 1.13 3.07 -1.55 -2.93 115.11 115.52 1x3a h GLN 54 Ca -0.00 -0.05 -0.02 0.00 0.09 0.00 0.00 58.65 58.67 1x3a h GLN 54 Cb 0.70 -0.19 -0.01 0.00 0.08 0.00 0.00 27.48 28.07 1x3a h GLN 54 CO 0.00 0.55 -0.40 0.93 0.09 0.00 0.00 178.83 180.00 1x3a h GLU 55 N 0.85 -0.93 -4.97 0.06 5.08 -1.62 -3.40 114.58 109.65 1x3a h GLU 55 Ca 0.32 0.06 -0.64 0.00 -1.00 0.00 0.00 59.36 58.11 1x3a h GLU 55 Cb 0.12 0.21 -0.18 0.00 0.50 0.00 0.00 28.75 29.40 1x3a h GLU 55 CO -0.15 -0.62 -0.55 0.34 -1.00 0.00 0.00 179.01 177.03 1x3a s ASP 56 N -4.37 5.77 0.21 1.42 2.15 -1.09 -4.97 116.67 115.79 1x3a s ASP 56 Ca -0.18 -0.04 0.08 0.00 0.43 0.00 0.00 52.55 52.84 1x3a s ASP 56 Cb 0.04 -2.05 0.14 0.00 -0.30 0.00 0.00 42.92 40.75 1x3a s ASP 56 CO 0.62 -0.01 1.49 1.05 -0.17 0.00 0.00 175.17 178.14 1x3a h GLU 57 N 8.09 0.05 0.36 4.34 9.09 -1.79 -3.21 114.58 131.51 1x3a h GLU 57 Ca -0.36 -0.04 -0.02 0.00 0.05 0.00 0.00 59.36 58.98 1x3a h GLU 57 Cb 1.18 0.01 0.00 0.00 -1.65 0.00 0.00 28.75 28.30 1x3a h GLU 57 CO 0.58 0.78 -0.17 -0.07 0.05 0.00 0.00 179.01 180.18 1x3a h LEU 58 N 0.03 -0.41 -0.52 3.06 3.38 -1.93 -0.25 115.31 118.67 1x3a h LEU 58 Ca -0.01 -0.13 0.11 0.00 0.09 0.00 0.00 57.88 57.93 1x3a h LEU 58 Cb 1.34 0.11 -0.10 0.00 0.09 0.00 0.00 40.66 42.09 1x3a h LEU 58 CO 0.10 -0.08 -0.19 0.25 0.09 0.00 0.00 178.44 178.61 1x3a h LEU 59 N -0.75 -0.67 0.29 1.67 5.85 -1.82 0.19 115.31 120.06 1x3a h LEU 59 Ca -0.05 0.18 -0.01 0.00 0.84 0.00 0.00 57.88 58.83 1x3a h LEU 59 Cb 0.51 0.39 0.00 0.00 0.37 0.00 0.00 40.66 41.94 1x3a h LEU 59 CO 0.08 -0.22 -0.14 0.28 -0.34 0.00 0.00 178.44 178.10 1x3a h SER 60 N -0.07 -0.33 -0.99 1.25 0.02 -1.55 0.11 113.55 111.98 1x3a h SER 60 Ca 0.25 0.01 0.32 0.00 -0.84 0.00 0.00 61.79 61.53 1x3a h SER 60 Cb 0.45 0.09 -0.18 0.00 0.14 0.00 0.00 62.40 62.90 1x3a h SER 60 CO -0.57 -0.21 0.23 0.11 -1.14 0.00 0.00 176.83 175.25 1x3a h LYS 61 N -0.46 0.02 0.33 3.45 1.57 -0.87 -1.13 116.57 119.47 1x3a h LYS 61 Ca -0.04 -0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.72 1x3a h LYS 61 Cb 0.30 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.61 1x3a h LYS 61 CO 0.07 0.01 -0.16 0.52 -0.57 0.00 0.00 179.45 179.32 1x3a h MET 62 N 0.02 -0.43 -0.68 3.15 2.86 -0.59 -3.04 114.93 116.23 1x3a h MET 62 Ca 0.69 0.03 0.09 0.00 -2.06 0.00 0.00 59.70 58.45 1x3a h MET 62 Cb 1.61 0.10 -0.10 0.00 0.06 0.00 0.00 31.60 33.26 1x3a h MET 62 CO -0.85 -0.28 -0.30 -2.13 1.06 0.00 0.00 176.91 174.40 1x3a n ARG 63 N -3.87 -0.20 -0.03 1.72 0.63 0.37 0.19 116.66 115.47 1x3a n ARG 63 Ca -0.05 1.04 -0.09 0.00 -0.92 0.00 0.00 57.85 57.82 1x3a n ARG 63 Cb 0.17 -1.54 -0.03 0.00 0.45 0.00 0.00 32.46 31.51 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 -0.77 0.00 -0.14 3.57 -1.40 2.02 116.94 120.22 1x3a h PHE 64 Ca 0.20 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.74 1x3a h PHE 64 Cb 0.37 0.37 0.00 0.00 2.79 0.00 0.00 35.95 39.48 1x3a h PHE 64 CO -0.63 -0.36 0.00 0.00 -2.23 0.00 0.00 178.31 175.10 1x3a n ALA 65 N -2.83 2.37 -0.02 2.41 0.00 0.25 -2.73 120.51 119.96 1x3a n ALA 65 Ca -0.02 -0.14 0.01 0.00 0.00 0.00 0.00 53.44 53.30 1x3a n ALA 65 Cb 0.31 -1.44 0.03 0.00 0.00 0.00 0.00 19.45 18.35 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 -1.22 2.10 -3.64 0.00 4.77 0.49 -4.66 117.00 114.84 1x3a n LEU 66 Ca 0.14 -1.91 -0.07 0.00 -0.03 0.00 0.00 56.01 54.14 1x3a n LEU 66 Cb 0.19 -0.04 -0.07 0.00 -2.33 0.00 0.00 43.42 41.16 1x3a n LEU 66 CO 0.19 0.52 0.47 -0.69 -1.33 0.00 0.00 177.39 176.55 1x3a s VAL 67 N -0.93 0.00 -2.00 4.08 1.01 0.65 -0.30 120.40 122.91 1x3a s VAL 67 Ca 0.05 0.00 0.13 0.00 0.00 0.00 0.00 61.98 62.16 1x3a s VAL 67 Cb 0.02 -1.00 0.37 0.00 0.00 0.00 0.00 36.38 35.77 1x3a s VAL 67 CO 0.03 0.00 1.20 -0.81 0.00 0.00 0.00 175.10 175.52 1x3a n PRO 68 N 3.80 0.49 -0.21 2.72 -0.04 -1.26 -4.43 135.00 136.08 1x3a n PRO 68 Ca -0.18 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.29 1x3a n PRO 68 Cb 0.58 -1.41 0.05 0.00 -0.04 0.00 0.00 33.50 32.67 1x3a n PRO 68 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1x3a n LYS 69 N -0.91 -0.09 -0.02 0.54 4.76 -1.25 -3.08 118.16 118.10 1x3a n LYS 69 Ca 0.10 0.85 -0.02 0.00 -2.87 0.00 0.00 58.31 56.36 1x3a n LYS 69 Cb 0.04 -1.26 -0.01 0.00 -1.84 0.00 0.00 35.03 31.96 1x3a n LYS 69 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1x3a n LEU 70 N -4.85 0.51 -4.36 -0.35 4.77 0.59 -5.00 117.00 108.32 1x3a n LEU 70 Ca 0.07 0.12 -0.18 0.00 -0.03 0.00 0.00 56.01 55.99 1x3a n LEU 70 Cb 0.24 -0.57 -0.10 0.00 -2.33 0.00 0.00 43.42 40.66 1x3a n LEU 70 CO -0.07 -0.45 -0.26 0.68 -1.33 0.00 0.00 177.39 175.96 1x3a s VAL 71 N -1.49 0.78 0.69 4.08 -7.23 -1.18 -4.99 120.40 111.06 1x3a s VAL 71 Ca -0.07 -2.00 -0.15 0.00 -1.81 0.00 0.00 61.98 57.95 1x3a s VAL 71 Cb 0.01 -2.68 0.02 0.00 0.56 0.00 0.00 36.38 34.29 1x3a s VAL 71 CO 0.11 -0.01 1.14 -0.54 -0.31 0.00 0.00 175.10 175.49 1x3a s LYS 72 N -3.98 2.53 0.34 4.82 1.02 -1.26 -4.07 119.74 119.13 1x3a s LYS 72 Ca 0.37 1.51 0.10 0.00 0.02 0.00 0.00 55.97 57.98 1x3a s LYS 72 Cb 0.08 -1.91 0.87 0.00 -0.52 0.00 0.00 37.83 36.36 1x3a s LYS 72 CO 0.14 -1.49 1.79 1.49 -0.92 0.00 0.00 175.35 176.37 1x3a h GLU 73 N -0.14 0.61 0.64 1.68 4.81 -1.96 0.29 114.58 120.52 1x3a h GLU 73 Ca -0.47 -0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 58.69 1x3a h GLU 73 Cb 1.26 -0.14 0.01 0.00 0.63 0.00 0.00 28.75 30.51 1x3a h GLU 73 CO 0.52 0.40 -0.31 1.49 -0.73 0.00 0.00 179.01 180.39 1x3a h GLU 74 N 0.63 -0.83 -0.05 1.92 4.81 -2.00 -2.84 114.58 116.22 1x3a h GLU 74 Ca 0.56 0.06 0.03 0.00 -0.13 0.00 0.00 59.36 59.88 1x3a h GLU 74 Cb 1.05 0.19 -0.06 0.00 0.63 0.00 0.00 28.75 30.56 1x3a h GLU 74 CO -0.33 -0.55 -0.43 0.28 -0.73 0.00 0.00 179.01 177.26 1x3a h VAL 75 N -1.22 0.14 -0.51 0.32 2.07 -1.79 -1.18 116.25 114.08 1x3a h VAL 75 Ca -0.09 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.48 1x3a h VAL 75 Cb 0.67 0.14 -0.07 0.00 -1.52 0.00 0.00 31.29 30.51 1x3a h VAL 75 CO 0.15 0.00 -0.40 0.15 0.02 0.00 0.00 177.57 177.48 1x3a h PHE 76 N -0.55 -1.26 -0.87 1.57 3.04 -1.05 0.57 116.94 118.38 1x3a h PHE 76 Ca 0.05 0.08 0.22 0.00 3.98 0.00 0.00 57.97 62.30 1x3a h PHE 76 Cb 0.65 0.62 -0.06 0.00 2.56 0.00 0.00 35.95 39.72 1x3a h PHE 76 CO -0.45 -0.30 0.59 -1.49 -2.02 0.00 0.00 178.31 174.64 1x3a h TRP 77 N -0.13 0.36 0.67 0.41 -0.00 -1.24 -1.70 115.95 114.33 1x3a h TRP 77 Ca 0.08 0.01 -0.03 0.00 -0.00 0.00 0.00 58.89 58.95 1x3a h TRP 77 Cb 0.35 -0.11 0.01 0.00 -0.00 0.00 0.00 29.16 29.40 1x3a h TRP 77 CO -0.86 0.09 -0.32 -0.09 -0.00 0.00 0.00 178.44 177.26 1x3a h ARG 78 N 0.27 -0.87 0.29 0.49 1.12 0.14 -2.65 114.38 113.17 1x3a h ARG 78 Ca 0.44 0.06 -0.01 0.00 -1.11 0.00 0.00 59.98 59.36 1x3a h ARG 78 Cb 1.30 0.20 -0.00 0.00 -0.01 0.00 0.00 29.97 31.46 1x3a h ARG 78 CO -0.12 -0.55 -0.21 -0.91 -3.11 0.00 0.00 179.97 175.07 1x3a h ASN 79 N -1.03 -0.56 -0.75 -3.80 2.35 -0.32 -1.02 115.58 110.45 1x3a h ASN 79 Ca -0.09 0.04 0.20 0.00 -0.55 0.00 0.00 56.30 55.89 1x3a h ASN 79 Cb 0.72 0.17 -0.14 0.00 0.05 0.00 0.00 38.32 39.12 1x3a h ASN 79 CO 0.15 -0.31 -0.02 0.00 -1.65 0.00 0.00 177.43 175.60 1x3a n TYR 80 N -3.61 0.44 0.16 1.19 9.36 -0.74 0.71 117.16 124.67 1x3a n TYR 80 Ca -0.06 0.91 -0.14 0.00 3.32 0.00 0.00 57.90 61.93 1x3a n TYR 80 Cb 0.21 -1.04 -0.08 0.00 -0.63 0.00 0.00 39.34 37.80 1x3a n TYR 80 CO 0.00 0.00 0.00 0.74 0.22 0.00 0.00 176.86 177.82 1x3a h PHE 81 N 0.00 -0.36 -0.78 2.98 0.04 -1.19 -2.69 116.94 114.94 1x3a h PHE 81 Ca 0.44 -0.01 0.16 0.00 2.80 0.00 0.00 57.97 61.36 1x3a h PHE 81 Cb 0.87 0.12 -0.15 0.00 2.20 0.00 0.00 35.95 38.99 1x3a h PHE 81 CO -0.42 -0.07 -0.20 0.98 -0.60 0.00 0.00 178.31 178.00 1x3a n TYR 82 N -5.16 0.28 -0.13 -0.55 9.36 0.22 0.16 117.16 121.35 1x3a n TYR 82 Ca -0.10 0.95 -0.11 0.00 3.32 0.00 0.00 57.90 61.96 1x3a n TYR 82 Cb 0.24 -0.95 -0.02 0.00 -0.63 0.00 0.00 39.34 37.98 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 0.72 0.39 2.98 -0.00 -1.43 -3.17 114.38 113.87 1x3a h ARG 83 Ca 0.37 -0.28 -0.01 0.00 -0.50 0.00 0.00 59.98 59.57 1x3a h ARG 83 Cb 0.57 -0.04 -0.02 0.00 0.00 0.00 0.00 29.97 30.48 1x3a h ARG 83 CO -0.80 0.88 -0.33 0.28 0.00 0.00 0.00 179.97 179.99 1x3a h VAL 84 N 0.52 0.32 -0.92 2.04 2.07 0.19 -2.02 116.25 118.45 1x3a h VAL 84 Ca 0.09 0.00 0.27 0.00 0.82 0.00 0.00 66.70 67.88 1x3a h VAL 84 Cb 0.61 0.32 -0.16 0.00 -1.52 0.00 0.00 31.29 30.55 1x3a h VAL 84 CO 0.04 0.00 0.20 -1.28 0.02 0.00 0.00 177.57 176.55 1x3a h SER 85 N -0.72 -0.12 -0.64 0.57 0.87 -0.72 0.82 113.55 113.60 1x3a h SER 85 Ca -0.03 0.23 -0.08 0.00 -1.23 0.00 0.00 61.79 60.68 1x3a h SER 85 Cb 0.64 0.34 -0.03 0.00 -0.44 0.00 0.00 62.40 62.91 1x3a h SER 85 CO -0.03 -0.25 0.11 -0.07 -0.53 0.00 0.00 176.83 176.06 1x3a h LEU 86 N 0.12 1.02 0.36 2.23 3.38 -1.42 0.79 115.31 121.78 1x3a h LEU 86 Ca 0.60 -0.23 -0.02 0.00 0.09 0.00 0.00 57.88 58.32 1x3a h LEU 86 Cb 1.27 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.76 1x3a h LEU 86 CO -0.75 1.01 -0.17 0.40 0.09 0.00 0.00 178.44 179.01 1x3a h ILE 87 N 1.00 0.56 -0.78 1.22 2.04 0.12 -3.15 117.51 118.52 1x3a h ILE 87 Ca 0.20 -0.61 0.02 0.00 1.00 0.00 0.00 64.86 65.47 1x3a h ILE 87 Cb 0.42 0.82 -0.04 0.00 -0.74 0.00 0.00 36.82 37.28 1x3a h ILE 87 CO 0.01 0.10 0.52 0.11 0.00 0.00 0.00 178.15 178.89 1x3a h LYS 88 N -0.87 0.98 -0.33 2.37 1.57 -0.60 -2.84 116.57 116.85 1x3a h LYS 88 Ca -0.05 -0.06 0.07 0.00 -1.87 0.00 0.00 60.65 58.74 1x3a h LYS 88 Cb 0.53 -0.22 -0.08 0.00 0.08 0.00 0.00 32.23 32.54 1x3a h LYS 88 CO 0.08 0.65 -0.37 0.37 -0.57 0.00 0.00 179.45 179.62 1x3a h GLN 89 N 1.01 -0.31 -1.27 3.15 4.15 -0.83 0.73 115.11 121.75 1x3a h GLN 89 Ca 0.30 0.02 0.46 0.00 0.77 0.00 0.00 58.65 60.20 1x3a h GLN 89 Cb -0.04 0.07 -0.15 0.00 0.21 0.00 0.00 27.48 27.57 1x3a h GLN 89 CO -0.08 -0.21 0.78 0.45 -1.93 0.00 0.00 178.83 177.85 1x3a n SER 90 N -5.42 0.25 0.36 -0.69 2.88 -1.07 0.11 113.62 110.04 1x3a n SER 90 Ca -0.01 1.46 -0.17 0.00 -1.33 0.00 0.00 58.87 58.82 1x3a n SER 90 Cb 0.34 -0.72 -0.09 0.00 -0.75 0.00 0.00 64.21 63.00 1x3a n SER 90 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1x3a h ALA 91 N 1.70 -0.89 -2.15 -1.46 0.00 -0.97 -3.44 119.26 112.06 1x3a h ALA 91 Ca 0.87 -0.20 -0.45 0.00 0.00 0.00 0.00 54.91 55.12 1x3a h ALA 91 Cb 2.66 0.34 0.14 0.00 0.00 0.00 0.00 17.79 20.93 1x3a h ALA 91 CO -0.55 -0.97 0.38 -0.65 0.00 0.00 0.00 179.25 177.46 1x3a s GLN 92 N -5.79 1.17 -0.17 0.00 -0.21 0.12 -4.94 119.66 109.84 1x3a s GLN 92 Ca -0.17 -0.32 -0.00 0.00 0.02 0.00 0.00 55.36 54.89 1x3a s GLN 92 Cb 0.03 -1.93 0.04 0.00 1.00 0.00 0.00 33.01 32.15 1x3a s GLN 92 CO 0.59 -2.05 -0.06 -1.17 -2.12 0.00 0.00 175.29 170.49 1x3a s LEU 93 N -5.71 1.73 -0.08 2.90 2.96 -1.26 -4.91 118.68 114.32 1x3a s LEU 93 Ca 0.69 -0.73 0.05 0.00 -0.22 0.00 0.00 54.13 53.93 1x3a s LEU 93 Cb -0.06 -0.96 -0.01 0.00 0.50 0.00 0.00 46.19 45.67 1x3a s LEU 93 CO 0.51 -0.19 -0.24 -0.89 -1.32 0.00 0.00 176.35 174.22 1x3a s THR 94 N 1.60 2.07 0.33 3.68 2.01 -1.26 -5.10 115.64 118.97 1x3a s THR 94 Ca 0.00 -1.04 -0.29 0.00 0.31 0.00 0.00 61.69 60.67 1x3a s THR 94 Cb -0.16 -1.77 -0.12 0.00 0.01 0.00 0.00 72.50 70.47 1x3a s THR 94 CO -0.08 0.56 1.45 -1.54 -0.69 0.00 0.00 174.62 174.33 1x3a n SER 95 N 3.24 3.40 0.00 3.53 3.41 -1.26 -4.73 113.62 121.21 1x3a n SER 95 Ca -0.18 1.19 0.00 0.00 -0.26 0.00 0.00 58.87 59.62 1x3a n SER 95 Cb 0.52 -1.55 0.00 0.00 -0.26 0.00 0.00 64.21 62.92 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 1.19 -0.42 3.76 5.00 0.00 -1.26 -5.02 105.19 108.45 1x3a n GLY 96 Ca 0.05 -2.15 -0.41 0.00 0.00 0.00 0.00 46.02 43.52 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 0.00 4.46 -0.10 1.61 0.04 -1.26 -4.97 135.00 134.77 1x3a s PRO 97 Ca 0.00 2.06 -0.10 0.00 0.04 0.00 0.00 61.00 63.00 1x3a s PRO 97 Cb 0.00 -3.12 -0.05 0.00 0.04 0.00 0.00 34.50 31.37 1x3a s PRO 97 CO 0.00 -0.06 -0.22 -1.13 0.04 0.00 0.00 177.00 175.63 1x3a n SER 98 N 1.12 1.51 -3.73 6.66 3.41 -1.26 -5.03 113.62 116.30 1x3a n SER 98 Ca 0.00 0.24 -0.15 0.00 -0.26 0.00 0.00 58.87 58.70 1x3a n SER 98 Cb 0.43 -0.56 -0.16 0.00 -0.26 0.00 0.00 64.21 63.66 1x3a n SER 98 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1x3a s SER 99 N -6.12 0.25 0.00 4.04 0.15 -1.26 -5.05 113.70 105.72 1x3a s SER 99 Ca -0.20 0.21 0.00 0.00 0.70 0.00 0.00 55.95 56.66 1x3a s SER 99 Cb 0.04 0.09 0.00 0.00 -1.71 0.00 0.00 66.02 64.45 1x3a s SER 99 CO 0.28 -0.17 0.27 0.61 1.20 0.00 0.00 173.24 175.43