#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 0.69 0.11 1.61 0.15 -1.26 -5.17 113.70 109.83 1x3a s SER 2 Ca 0.00 -1.24 0.10 0.00 0.70 0.00 0.00 55.95 55.51 1x3a s SER 2 Cb 0.00 0.23 -0.04 0.00 -1.71 0.00 0.00 66.02 64.50 1x3a s SER 2 CO 0.00 -0.69 -0.26 -0.94 1.20 0.00 0.00 173.24 172.55 1x3a s SER 3 N -3.13 3.21 0.19 5.45 1.04 -1.26 -5.15 113.70 114.05 1x3a s SER 3 Ca 0.27 -0.71 0.11 0.00 0.48 0.00 0.00 55.95 56.10 1x3a s SER 3 Cb 0.07 -0.23 -0.04 0.00 0.10 0.00 0.00 66.02 65.92 1x3a s SER 3 CO 0.05 0.18 -0.21 -0.83 0.98 0.00 0.00 173.24 173.41 1x3a s GLY 4 N -1.88 1.71 0.52 7.32 0.00 -1.26 -5.11 107.32 108.63 1x3a s GLY 4 Ca 0.13 -1.60 -0.21 0.00 0.00 0.00 0.00 44.72 43.03 1x3a s GLY 4 CO 0.05 -1.63 0.96 -1.26 0.00 0.00 0.00 173.10 171.22 1x3a n SER 5 N 0.23 0.91 -3.46 1.64 2.88 -1.26 -5.01 113.62 109.56 1x3a n SER 5 Ca -0.12 0.90 -0.14 0.00 -1.33 0.00 0.00 58.87 58.19 1x3a n SER 5 Cb 0.56 -1.36 -0.03 0.00 -0.75 0.00 0.00 64.21 62.62 1x3a n SER 5 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1x3a s SER 6 N -1.00 -0.58 0.21 -3.46 1.04 -1.26 -5.19 113.70 103.46 1x3a s SER 6 Ca 0.69 0.19 -0.16 0.00 0.48 0.00 0.00 55.95 57.15 1x3a s SER 6 Cb -0.48 0.58 0.06 0.00 0.10 0.00 0.00 66.02 66.28 1x3a s SER 6 CO 0.52 -0.87 0.80 0.61 0.98 0.00 0.00 173.24 175.29 1x3a n GLY 7 N -0.01 0.84 3.76 7.32 0.00 -1.26 -5.19 105.19 110.65 1x3a n GLY 7 Ca -0.18 -1.14 -0.06 0.00 0.00 0.00 0.00 46.02 44.64 1x3a n GLY 7 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1x3a n THR 8 N -0.56 0.00 -1.00 2.61 5.66 -1.26 -5.16 114.28 114.58 1x3a n THR 8 Ca -0.03 -0.79 -0.35 0.00 -3.05 0.00 0.00 64.05 59.82 1x3a n THR 8 Cb 0.49 0.88 0.07 0.00 -1.55 0.00 0.00 70.33 70.23 1x3a n THR 8 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 175.07 172.61 1x3a n ASN 9 N -1.42 -3.63 -0.36 1.09 3.02 -1.26 -4.72 115.26 107.97 1x3a n ASN 9 Ca -0.06 0.35 0.32 0.00 -0.03 0.00 0.00 54.58 55.16 1x3a n ASN 9 Cb 0.58 -1.00 0.65 0.00 -0.61 0.00 0.00 39.78 39.40 1x3a n ASN 9 CO 0.00 0.00 0.00 0.44 -2.62 0.00 0.00 177.26 175.08 1x3a h ASP 10 N -0.99 0.20 -0.89 6.41 3.32 -2.00 -1.24 116.42 121.23 1x3a h ASP 10 Ca -0.44 0.05 0.32 0.00 0.02 0.00 0.00 57.03 56.99 1x3a h ASP 10 Cb 1.32 0.02 -0.11 0.00 0.22 0.00 0.00 39.33 40.78 1x3a h ASP 10 CO 0.32 0.00 0.55 -0.62 -1.72 0.00 0.00 179.24 177.77 1x3a n GLU 11 N -4.41 -0.03 -0.33 3.56 -0.58 -1.26 -0.58 120.64 117.01 1x3a n GLU 11 Ca 0.28 0.91 -0.09 0.00 -0.42 0.00 0.00 57.16 57.85 1x3a n GLU 11 Cb 1.19 -1.74 -0.08 0.00 -0.57 0.00 0.00 31.44 30.23 1x3a n GLU 11 CO 0.00 0.00 0.00 -1.91 -0.48 0.00 0.00 177.13 174.74 1x3a n GLU 12 N -4.24 -0.35 -0.01 3.49 0.00 -0.47 -0.98 120.64 118.07 1x3a n GLU 12 Ca 0.28 1.23 -0.13 0.00 0.00 0.00 0.00 57.16 58.54 1x3a n GLU 12 Cb 1.05 -1.82 -0.09 0.00 0.00 0.00 0.00 31.44 30.58 1x3a n GLU 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1x3a h THR 13 N 0.00 1.34 -0.68 6.31 1.03 -1.12 -3.17 112.91 116.63 1x3a h THR 13 Ca 0.13 -1.03 0.26 0.00 -0.01 0.00 0.00 66.41 65.76 1x3a h THR 13 Cb 0.33 2.02 -0.12 0.00 -1.07 0.00 0.00 68.15 69.30 1x3a h THR 13 CO -0.75 0.27 0.27 -0.38 -0.01 0.00 0.00 175.52 174.93 1x3a n ILE 14 N -4.86 -0.29 -0.05 0.00 -0.00 -0.16 0.23 119.36 114.24 1x3a n ILE 14 Ca -0.08 1.42 -0.14 0.00 -0.00 0.00 0.00 62.75 63.95 1x3a n ILE 14 Cb 0.23 -2.23 -0.08 0.00 -0.00 0.00 0.00 39.64 37.56 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 0.37 -0.81 0.38 5.75 -1.30 -2.69 115.11 116.82 1x3a h GLN 15 Ca 0.53 -0.23 0.10 0.00 -0.15 0.00 0.00 58.65 58.90 1x3a h GLN 15 Cb 1.35 0.02 -0.07 0.00 1.07 0.00 0.00 27.48 29.85 1x3a h GLN 15 CO -0.56 0.81 0.45 1.96 -2.65 0.00 0.00 178.83 178.85 1x3a h GLN 16 N -0.03 0.74 0.20 1.69 1.08 0.29 -1.60 115.11 117.48 1x3a h GLN 16 Ca 0.01 -0.04 -0.01 0.00 -1.45 0.00 0.00 58.65 57.16 1x3a h GLN 16 Cb 0.78 -0.17 0.00 0.00 -0.05 0.00 0.00 27.48 28.04 1x3a h GLN 16 CO 0.05 0.49 -0.10 1.96 -0.95 0.00 0.00 178.83 180.28 1x3a h GLN 17 N 0.76 -0.26 -0.55 1.46 4.20 -1.15 -3.08 115.11 116.49 1x3a h GLN 17 Ca 0.39 0.02 0.11 0.00 0.06 0.00 0.00 58.65 59.23 1x3a h GLN 17 Cb 0.37 0.06 -0.09 0.00 0.30 0.00 0.00 27.48 28.12 1x3a h GLN 17 CO -0.25 -0.04 -0.01 0.82 -0.67 0.00 0.00 178.83 178.67 1x3a h ILE 18 N -0.45 0.55 -1.01 2.54 2.04 -1.10 0.40 117.51 120.48 1x3a h ILE 18 Ca -0.03 -0.04 0.24 0.00 1.00 0.00 0.00 64.86 66.03 1x3a h ILE 18 Cb 0.34 0.43 -0.11 0.00 -0.74 0.00 0.00 36.82 36.75 1x3a h ILE 18 CO 0.05 0.02 0.63 -0.07 0.00 0.00 0.00 178.15 178.77 1x3a h LEU 19 N 0.11 0.61 -0.45 1.44 3.38 -1.23 0.24 115.31 119.41 1x3a h LEU 19 Ca 0.28 0.10 0.07 0.00 0.09 0.00 0.00 57.88 58.42 1x3a h LEU 19 Cb 0.43 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.13 1x3a h LEU 19 CO -0.47 0.14 0.12 0.00 0.09 0.00 0.00 178.44 178.32 1x3a h ALA 20 N 1.67 0.51 -0.98 1.53 0.00 -0.83 -1.12 119.26 120.05 1x3a h ALA 20 Ca 0.60 0.08 0.22 0.00 0.00 0.00 0.00 54.91 55.81 1x3a h ALA 20 Cb 1.25 0.09 -0.09 0.00 0.00 0.00 0.00 17.79 19.04 1x3a h ALA 20 CO -0.38 -0.28 0.62 -0.07 0.00 0.00 0.00 179.25 179.14 1x3a h LEU 21 N 0.26 0.55 -1.13 0.00 3.38 -0.92 0.31 115.31 117.76 1x3a h LEU 21 Ca 0.22 0.07 -0.06 0.00 0.09 0.00 0.00 57.88 58.20 1x3a h LEU 21 Cb 0.25 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 40.96 1x3a h LEU 21 CO -0.26 0.18 -0.06 0.28 0.09 0.00 0.00 178.44 178.67 1x3a h SER 22 N 0.53 0.51 0.55 -0.43 0.02 -1.19 -2.42 113.55 111.12 1x3a h SER 22 Ca 0.54 -0.12 -0.11 0.00 -0.84 0.00 0.00 61.79 61.27 1x3a h SER 22 Cb 1.17 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 63.56 1x3a h SER 22 CO -0.28 0.62 -0.53 0.00 -1.14 0.00 0.00 176.83 175.50 1x3a h ALA 23 N 1.44 1.11 -2.04 3.77 0.00 -0.25 -3.42 119.26 119.86 1x3a h ALA 23 Ca 0.10 -0.48 -0.46 0.00 0.00 0.00 0.00 54.91 54.07 1x3a h ALA 23 Cb 0.42 -0.08 0.09 0.00 0.00 0.00 0.00 17.79 18.22 1x3a h ALA 23 CO 0.02 0.66 0.22 0.34 0.00 0.00 0.00 179.25 180.48 1x3a s ASP 24 N -6.85 4.50 0.00 0.00 2.15 -0.87 -5.03 116.67 110.57 1x3a s ASP 24 Ca -0.02 0.24 0.00 0.00 0.43 0.00 0.00 52.55 53.20 1x3a s ASP 24 Cb 0.13 -0.76 0.00 0.00 -0.30 0.00 0.00 42.92 41.99 1x3a s ASP 24 CO 0.75 -1.79 0.00 2.29 -0.17 0.00 0.00 175.17 176.25 1x3a n LYS 25 N -2.99 1.25 -0.01 4.34 2.85 -1.26 -4.84 118.16 117.49 1x3a n LYS 25 Ca 0.10 0.00 -0.09 0.00 -1.05 0.00 0.00 58.31 57.27 1x3a n LYS 25 Cb 0.60 -0.72 -0.03 0.00 -0.65 0.00 0.00 35.03 34.23 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 -0.12 -1.04 -1.58 2.47 -1.96 -1.60 114.38 110.56 1x3a h ARG 26 Ca 0.00 0.01 0.32 0.00 -1.26 0.00 0.00 59.98 59.04 1x3a h ARG 26 Cb 0.45 0.03 -0.14 0.00 -1.65 0.00 0.00 29.97 28.66 1x3a h ARG 26 CO 0.00 -0.08 0.61 -0.91 0.56 0.00 0.00 179.97 180.16 1x3a h ASN 27 N -0.12 0.51 -0.38 7.04 2.35 -1.89 0.92 115.58 124.00 1x3a h ASN 27 Ca 0.09 0.17 -0.06 0.00 -0.55 0.00 0.00 56.30 55.95 1x3a h ASN 27 Cb 0.26 0.11 -0.02 0.00 0.05 0.00 0.00 38.32 38.71 1x3a h ASN 27 CO -0.22 -0.08 0.04 -0.26 -1.65 0.00 0.00 177.43 175.26 1x3a h PHE 28 N 0.35 0.76 0.13 1.19 0.04 -1.62 -3.00 116.94 114.79 1x3a h PHE 28 Ca 0.72 -0.09 -0.28 0.00 2.80 0.00 0.00 57.97 61.11 1x3a h PHE 28 Cb 1.68 -0.22 0.03 0.00 2.20 0.00 0.00 35.95 39.65 1x3a h PHE 28 CO -0.01 0.69 -1.19 -0.07 -0.60 0.00 0.00 178.31 177.13 1x3a h LEU 29 N 0.69 0.82 -9.74 1.54 3.38 0.83 -3.43 115.31 109.41 1x3a h LEU 29 Ca 0.14 -0.84 -0.53 0.00 0.09 0.00 0.00 57.88 56.75 1x3a h LEU 29 Cb 0.37 -0.26 0.05 0.00 0.09 0.00 0.00 40.66 40.91 1x3a h LEU 29 CO 0.01 1.58 0.72 -0.60 0.09 0.00 0.00 178.44 180.25 1x3a s ARG 30 N -2.90 4.31 0.12 1.13 6.06 0.77 -5.03 118.95 123.41 1x3a s ARG 30 Ca -0.10 2.23 0.07 0.00 -2.50 0.00 0.00 55.73 55.43 1x3a s ARG 30 Cb 0.05 -3.13 -0.04 0.00 0.06 0.00 0.00 34.95 31.89 1x3a s ARG 30 CO 0.92 -0.36 -0.18 0.16 -2.50 0.00 0.00 175.30 173.34 1x3a s ASP 31 N 0.30 2.38 0.53 -2.12 -4.77 -1.26 -4.72 116.67 107.02 1x3a s ASP 31 Ca 0.58 -0.76 -0.20 0.00 -3.30 0.00 0.00 52.55 48.87 1x3a s ASP 31 Cb -0.40 -0.12 -0.06 0.00 -1.09 0.00 0.00 42.92 41.25 1x3a s ASP 31 CO 0.42 -0.03 1.13 -2.16 0.70 0.00 0.00 175.17 175.24 1x3a s PRO 32 N -2.35 3.40 1.14 2.11 0.04 -1.26 -5.04 135.00 133.04 1x3a s PRO 32 Ca 0.09 1.63 -0.17 0.00 0.04 0.00 0.00 61.00 62.60 1x3a s PRO 32 Cb -0.07 -2.05 0.26 0.00 0.04 0.00 0.00 34.50 32.67 1x3a s PRO 32 CO 0.05 -0.82 1.10 -1.25 0.04 0.00 0.00 177.00 176.12 1x3a s PRO 33 N -3.22 -0.69 0.06 0.56 0.04 -1.26 -4.98 135.00 125.51 1x3a s PRO 33 Ca 0.72 0.13 0.07 0.00 0.04 0.00 0.00 61.00 61.96 1x3a s PRO 33 Cb -0.24 -1.64 -0.22 0.00 0.04 0.00 0.00 34.50 32.43 1x3a s PRO 33 CO 0.28 -3.40 1.07 0.00 0.04 0.00 0.00 177.00 174.99 1x3a h ALA 34 N -2.36 0.45 -0.95 8.56 0.00 -2.04 -3.32 119.26 119.60 1x3a h ALA 34 Ca -0.49 -1.08 0.17 0.00 0.00 0.00 0.00 54.91 53.52 1x3a h ALA 34 Cb 1.31 0.06 -0.08 0.00 0.00 0.00 0.00 17.79 19.08 1x3a h ALA 34 CO 0.42 1.33 0.60 0.78 0.00 0.00 0.00 179.25 182.38 1x3a h GLY 35 N 2.98 1.36 -4.08 0.00 0.00 -2.05 -3.41 103.07 97.87 1x3a h GLY 35 Ca -0.11 -0.30 -0.52 0.00 0.00 0.00 0.00 47.33 46.40 1x3a h GLY 35 CO 0.12 0.02 0.51 0.54 0.00 0.00 0.00 176.54 177.73 1x3a s VAL 36 N -5.70 3.69 -1.28 4.60 0.11 -1.25 -4.95 120.40 115.62 1x3a s VAL 36 Ca -0.10 1.47 -0.10 0.00 -2.93 0.00 0.00 61.98 60.32 1x3a s VAL 36 Cb 0.23 -3.94 0.17 0.00 -1.53 0.00 0.00 36.38 31.31 1x3a s VAL 36 CO 0.79 0.25 1.85 0.00 -3.33 0.00 0.00 175.10 174.66 1x3a n GLN 37 N 2.30 3.59 -3.22 1.54 6.02 -1.26 -4.86 117.38 121.49 1x3a n GLN 37 Ca 0.03 -3.54 -0.41 0.00 -0.01 0.00 0.00 57.00 53.07 1x3a n GLN 37 Cb 0.45 -2.94 -0.01 0.00 1.02 0.00 0.00 30.24 28.76 1x3a n GLN 37 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 177.06 176.39 1x3a n PHE 38 N 4.04 3.43 -1.39 1.08 7.35 -1.26 -4.97 117.46 125.74 1x3a n PHE 38 Ca 0.40 -3.31 -0.27 0.00 -0.76 0.00 0.00 57.45 53.51 1x3a n PHE 38 Cb 0.37 -1.27 -0.10 0.00 0.35 0.00 0.00 39.48 38.83 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 1.72 1.72 -4.54 -2.13 2.85 -1.26 -4.85 115.26 108.76 1x3a n ASN 39 Ca 0.25 -2.55 -0.41 0.00 -0.11 0.00 0.00 54.58 51.76 1x3a n ASN 39 Cb 0.36 -1.40 -0.03 0.00 1.24 0.00 0.00 39.78 39.95 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 -2.11 0.00 0.00 177.26 175.27 1x3a s PHE 40 N 12.67 2.34 -1.25 1.20 5.36 -1.26 -4.94 117.98 132.10 1x3a s PHE 40 Ca 0.74 -0.08 -0.18 0.00 -0.96 0.00 0.00 56.93 56.45 1x3a s PHE 40 Cb 0.02 -4.58 0.08 0.00 -0.34 0.00 0.00 43.02 38.20 1x3a s PHE 40 CO 0.21 -2.01 1.65 -0.51 -1.46 0.00 0.00 175.22 173.11 1x3a s ASP 41 N 3.69 6.84 0.47 6.13 1.11 -1.26 -4.80 116.67 128.84 1x3a s ASP 41 Ca 0.34 -2.42 0.31 0.00 0.18 0.00 0.00 52.55 50.96 1x3a s ASP 41 Cb -0.09 -2.55 1.40 0.00 1.07 0.00 0.00 42.92 42.75 1x3a s ASP 41 CO 0.15 -1.14 1.72 0.15 1.18 0.00 0.00 175.17 177.23 1x3a h PHE 42 N 7.76 0.35 -1.01 4.23 3.57 -1.92 0.41 116.94 130.33 1x3a h PHE 42 Ca 0.40 0.01 0.22 0.00 3.53 0.00 0.00 57.97 62.14 1x3a h PHE 42 Cb 0.89 -0.09 -0.11 0.00 2.79 0.00 0.00 35.95 39.42 1x3a h PHE 42 CO 1.36 -0.03 0.61 0.22 -2.23 0.00 0.00 178.31 178.24 1x3a h ASP 43 N 0.15 0.68 0.04 0.41 3.58 -1.99 1.93 116.42 121.22 1x3a h ASP 43 Ca 0.68 0.11 -0.38 0.00 0.42 0.00 0.00 57.03 57.86 1x3a h ASP 43 Cb 2.26 -0.01 -0.06 0.00 1.72 0.00 0.00 39.33 43.25 1x3a h ASP 43 CO -0.21 0.18 -2.36 1.67 -2.88 0.00 0.00 179.24 175.65 1x3a n GLN 44 N -4.78 0.68 0.00 0.28 7.27 0.12 -4.21 117.38 116.75 1x3a n GLN 44 Ca 0.25 0.17 0.13 0.00 0.07 0.00 0.00 57.00 57.62 1x3a n GLN 44 Cb 0.69 -1.57 0.76 0.00 2.41 0.00 0.00 30.24 32.53 1x3a n GLN 44 CO 0.00 0.00 0.00 -1.33 0.07 0.00 0.00 177.06 175.80 1x3a n MET 45 N -3.27 0.68 0.25 3.69 2.81 -0.15 -3.43 117.12 117.70 1x3a n MET 45 Ca -0.42 0.01 -0.11 0.00 -1.81 0.00 0.00 57.70 55.38 1x3a n MET 45 Cb 1.01 -1.50 -0.05 0.00 -0.71 0.00 0.00 33.22 31.97 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 0.00 -0.64 -0.32 2.03 3.20 0.29 -2.95 116.97 118.57 1x3a h TYR 46 Ca 0.00 -0.02 -0.15 0.00 3.14 0.00 0.00 58.73 61.70 1x3a h TYR 46 Cb 0.09 0.21 -0.01 0.00 1.54 0.00 0.00 36.73 38.57 1x3a h TYR 46 CO 0.00 -0.40 -0.40 -1.00 -1.64 0.00 0.00 178.16 174.72 1x3a h PRO 47 N -1.16 0.79 -0.05 1.82 0.13 -1.79 -2.97 132.00 128.77 1x3a h PRO 47 Ca -0.07 -0.42 0.02 0.00 -0.87 0.00 0.00 66.00 64.66 1x3a h PRO 47 Cb 0.53 0.01 -0.00 0.00 0.13 0.00 0.00 31.00 31.67 1x3a h PRO 47 CO 0.12 1.05 0.05 0.28 -0.23 0.00 0.00 178.00 179.27 1x3a h VAL 48 N 0.64 0.61 -0.04 1.56 2.07 -1.68 -1.20 116.25 118.22 1x3a h VAL 48 Ca 0.05 0.00 -0.21 0.00 0.82 0.00 0.00 66.70 67.36 1x3a h VAL 48 Cb 0.96 0.96 -0.00 0.00 -1.52 0.00 0.00 31.29 31.69 1x3a h VAL 48 CO 0.09 0.00 -0.85 0.00 0.02 0.00 0.00 177.57 176.83 1x3a h ALA 49 N 1.94 0.46 -0.99 1.67 0.00 -1.35 -3.23 119.26 117.76 1x3a h ALA 49 Ca 0.03 -0.67 0.19 0.00 0.00 0.00 0.00 54.91 54.46 1x3a h ALA 49 Cb 0.13 -0.04 -0.11 0.00 0.00 0.00 0.00 17.79 17.78 1x3a h ALA 49 CO -0.00 0.79 0.60 -0.07 0.00 0.00 0.00 179.25 180.57 1x3a h LEU 50 N 0.26 0.76 -1.16 0.00 -0.00 -1.23 0.13 115.31 114.07 1x3a h LEU 50 Ca -0.06 0.10 -0.01 0.00 -0.00 0.00 0.00 57.88 57.91 1x3a h LEU 50 Cb 1.46 -0.04 -0.03 0.00 -0.00 0.00 0.00 40.66 42.05 1x3a h LEU 50 CO 0.15 0.27 0.37 0.58 -0.00 0.00 0.00 178.44 179.81 1x3a h VAL 51 N 0.75 1.21 0.00 1.22 2.07 -1.60 -1.57 116.25 118.33 1x3a h VAL 51 Ca 0.57 -0.53 -0.01 0.00 0.82 0.00 0.00 66.70 67.55 1x3a h VAL 51 Cb 0.88 0.28 -0.00 0.00 -1.52 0.00 0.00 31.29 30.93 1x3a h VAL 51 CO -0.38 0.23 -0.06 0.24 0.02 0.00 0.00 177.57 177.62 1x3a h MET 52 N 0.96 0.00 0.30 1.57 2.86 -0.85 -2.74 114.93 117.04 1x3a h MET 52 Ca 0.24 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.87 1x3a h MET 52 Cb 0.03 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.70 1x3a h MET 52 CO -0.04 0.06 -0.15 -0.07 1.06 0.00 0.00 176.91 177.77 1x3a h LEU 53 N 0.00 -0.35 0.41 1.22 3.38 -1.10 -1.59 115.31 117.28 1x3a h LEU 53 Ca -0.00 -0.05 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 1x3a h LEU 53 Cb 0.12 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 1x3a h LEU 53 CO 0.01 -0.17 -0.31 1.56 0.09 0.00 0.00 178.44 179.61 1x3a h GLN 54 N -0.50 -0.69 -0.58 1.13 1.08 -1.54 -2.86 115.11 111.15 1x3a h GLN 54 Ca -0.04 0.05 0.12 0.00 -1.45 0.00 0.00 58.65 57.32 1x3a h GLN 54 Cb 0.37 0.16 -0.11 0.00 -0.05 0.00 0.00 27.48 27.85 1x3a h GLN 54 CO 0.07 -0.46 -0.17 0.93 -0.95 0.00 0.00 178.83 178.25 1x3a h GLU 55 N -0.72 -0.02 -4.65 1.46 5.08 -1.52 -3.33 114.58 110.88 1x3a h GLU 55 Ca -0.04 0.00 -0.69 0.00 -1.00 0.00 0.00 59.36 57.64 1x3a h GLU 55 Cb 0.62 0.01 -0.33 0.00 0.50 0.00 0.00 28.75 29.54 1x3a h GLU 55 CO -0.00 -0.02 -0.63 -0.51 -1.00 0.00 0.00 179.01 176.85 1x3a s ASP 56 N -5.22 5.08 0.31 1.42 1.11 -0.60 -4.96 116.67 113.82 1x3a s ASP 56 Ca -0.14 -1.57 0.08 0.00 0.18 0.00 0.00 52.55 51.09 1x3a s ASP 56 Cb 0.18 -1.78 0.52 0.00 1.07 0.00 0.00 42.92 42.92 1x3a s ASP 56 CO 0.73 -0.38 1.74 1.05 1.18 0.00 0.00 175.17 179.48 1x3a h GLU 57 N 8.04 0.20 0.00 8.23 9.09 -1.67 -2.33 114.58 136.13 1x3a h GLU 57 Ca -0.18 -0.09 0.00 0.00 0.05 0.00 0.00 59.36 59.15 1x3a h GLU 57 Cb 1.06 -0.01 0.00 0.00 -1.65 0.00 0.00 28.75 28.15 1x3a h GLU 57 CO 0.61 0.56 0.00 1.28 0.05 0.00 0.00 179.01 181.50 1x3a n LEU 58 N -4.05 0.41 -0.00 3.06 4.77 -1.26 -2.26 117.00 117.66 1x3a n LEU 58 Ca -0.01 0.62 -0.21 0.00 -0.03 0.00 0.00 56.01 56.38 1x3a n LEU 58 Cb 0.45 -0.60 -0.14 0.00 -2.33 0.00 0.00 43.42 40.81 1x3a n LEU 58 CO 0.41 -0.55 -0.42 0.25 -1.33 0.00 0.00 177.39 175.74 1x3a h LEU 59 N 0.00 0.35 0.28 2.23 5.85 -1.67 -3.31 115.31 119.03 1x3a h LEU 59 Ca 0.00 -0.84 -0.01 0.00 0.84 0.00 0.00 57.88 57.87 1x3a h LEU 59 Cb 0.23 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 41.15 1x3a h LEU 59 CO 0.00 1.61 -0.13 0.77 -0.34 0.00 0.00 178.44 180.34 1x3a h SER 60 N -0.35 -0.31 -0.90 1.25 4.64 -1.49 -1.27 113.55 115.12 1x3a h SER 60 Ca -0.30 0.01 0.26 0.00 -0.47 0.00 0.00 61.79 61.29 1x3a h SER 60 Cb 1.73 0.08 -0.17 0.00 -0.31 0.00 0.00 62.40 63.73 1x3a h SER 60 CO 0.04 -0.13 0.08 2.29 -0.87 0.00 0.00 176.83 178.23 1x3a n LYS 61 N -3.50 -0.07 0.06 4.77 2.85 -0.96 -1.18 118.16 120.13 1x3a n LYS 61 Ca -0.05 1.34 -0.02 0.00 -1.05 0.00 0.00 58.31 58.53 1x3a n LYS 61 Cb 0.15 -2.16 -0.01 0.00 -0.65 0.00 0.00 35.03 32.36 1x3a n LYS 61 CO 0.00 0.00 0.00 0.52 -0.05 0.00 0.00 177.40 177.87 1x3a h MET 62 N 0.00 -0.14 -0.72 -1.58 2.86 -1.65 -2.74 114.93 110.96 1x3a h MET 62 Ca 0.57 0.01 0.08 0.00 -2.06 0.00 0.00 59.70 58.30 1x3a h MET 62 Cb 1.24 0.03 -0.10 0.00 0.06 0.00 0.00 31.60 32.83 1x3a h MET 62 CO -0.83 -0.10 -0.38 -2.13 1.06 0.00 0.00 176.91 174.54 1x3a n ARG 63 N -2.58 -0.27 -0.08 1.72 0.63 -0.48 0.15 116.66 115.75 1x3a n ARG 63 Ca -0.02 1.09 -0.08 0.00 -0.92 0.00 0.00 57.85 57.93 1x3a n ARG 63 Cb 0.06 -1.61 -0.01 0.00 0.45 0.00 0.00 32.46 31.34 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 -0.73 0.00 -0.14 3.57 -1.24 1.69 116.94 120.08 1x3a h PHE 64 Ca 0.16 0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.71 1x3a h PHE 64 Cb 0.34 0.37 0.00 0.00 2.79 0.00 0.00 35.95 39.45 1x3a h PHE 64 CO -0.70 -0.34 0.00 0.00 -2.23 0.00 0.00 178.31 175.03 1x3a n ALA 65 N -2.89 1.75 -0.71 2.41 0.00 0.21 -2.29 120.51 119.00 1x3a n ALA 65 Ca 0.00 0.05 0.07 0.00 0.00 0.00 0.00 53.44 53.57 1x3a n ALA 65 Cb 0.31 -1.38 0.18 0.00 0.00 0.00 0.00 19.45 18.56 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 -2.15 3.12 -3.64 0.00 4.77 0.40 -4.62 117.00 114.87 1x3a n LEU 66 Ca 0.03 -2.68 -0.05 0.00 -0.03 0.00 0.00 56.01 53.27 1x3a n LEU 66 Cb 0.25 -0.38 -0.07 0.00 -2.33 0.00 0.00 43.42 40.89 1x3a n LEU 66 CO 0.21 0.67 0.59 -0.69 -1.33 0.00 0.00 177.39 176.84 1x3a s VAL 67 N -2.21 0.00 -2.00 4.08 1.01 0.54 -0.99 120.40 120.83 1x3a s VAL 67 Ca 0.31 0.00 0.13 0.00 0.00 0.00 0.00 61.98 62.42 1x3a s VAL 67 Cb 0.24 -1.00 0.37 0.00 0.00 0.00 0.00 36.38 35.98 1x3a s VAL 67 CO 0.08 0.00 1.20 -0.81 0.00 0.00 0.00 175.10 175.57 1x3a n PRO 68 N 3.55 0.49 -0.21 2.72 -0.04 -1.26 -4.40 135.00 135.85 1x3a n PRO 68 Ca -0.18 0.00 0.06 0.00 -0.04 0.00 0.00 63.50 63.34 1x3a n PRO 68 Cb 0.58 -1.41 0.12 0.00 -0.04 0.00 0.00 33.50 32.75 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 -0.91 -0.05 0.00 0.54 0.00 -1.26 -3.25 118.16 113.23 1x3a n LYS 69 Ca 0.10 0.91 0.00 0.00 0.00 0.00 0.00 58.31 59.32 1x3a n LYS 69 Cb 0.04 -1.39 0.00 0.00 0.00 0.00 0.00 35.03 33.68 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 -4.87 0.00 -4.50 3.14 4.77 -0.16 -5.01 117.00 110.37 1x3a n LEU 70 Ca 0.11 0.00 -0.24 0.00 -0.03 0.00 0.00 56.01 55.86 1x3a n LEU 70 Cb 0.37 -0.38 -0.10 0.00 -2.33 0.00 0.00 43.42 40.97 1x3a n LEU 70 CO -0.06 -0.44 -0.26 0.68 -1.33 0.00 0.00 177.39 175.98 1x3a s VAL 71 N -0.88 1.23 0.34 4.08 -7.23 -1.20 -4.99 120.40 111.75 1x3a s VAL 71 Ca 0.00 -2.00 -0.27 0.00 -1.81 0.00 0.00 61.98 57.90 1x3a s VAL 71 Cb 0.00 -2.74 -0.09 0.00 0.56 0.00 0.00 36.38 34.11 1x3a s VAL 71 CO 0.00 0.00 1.16 -0.54 -0.31 0.00 0.00 175.10 175.41 1x3a s LYS 72 N -3.84 4.34 0.44 4.82 1.02 -1.26 -4.09 119.74 121.17 1x3a s LYS 72 Ca 0.33 1.88 0.36 0.00 0.02 0.00 0.00 55.97 58.57 1x3a s LYS 72 Cb 0.08 -2.94 1.45 0.00 -0.52 0.00 0.00 37.83 35.90 1x3a s LYS 72 CO 0.15 -0.08 1.42 -1.91 -0.92 0.00 0.00 175.35 174.01 1x3a n GLU 73 N 0.63 -0.02 0.20 1.68 2.13 -1.26 0.15 120.64 124.15 1x3a n GLU 73 Ca 0.01 1.08 -0.10 0.00 0.66 0.00 0.00 57.16 58.81 1x3a n GLU 73 Cb 0.45 -2.27 -0.05 0.00 0.27 0.00 0.00 31.44 29.84 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 -0.55 -0.42 5.31 4.81 -1.99 -2.68 114.58 119.06 1x3a h GLU 74 Ca 0.83 0.04 0.08 0.00 -0.13 0.00 0.00 59.36 60.18 1x3a h GLU 74 Cb 2.93 0.12 -0.08 0.00 0.63 0.00 0.00 28.75 32.36 1x3a h GLU 74 CO -0.26 -0.30 -0.09 0.28 -0.73 0.00 0.00 179.01 177.90 1x3a h VAL 75 N -1.10 0.60 0.01 0.32 2.07 -0.64 -1.37 116.25 116.14 1x3a h VAL 75 Ca -0.06 -0.01 0.03 0.00 0.82 0.00 0.00 66.70 67.49 1x3a h VAL 75 Cb 0.50 0.58 -0.05 0.00 -1.52 0.00 0.00 31.29 30.80 1x3a h VAL 75 CO 0.10 0.00 -0.39 0.15 0.02 0.00 0.00 177.57 177.45 1x3a h PHE 76 N 0.02 -1.09 -0.14 1.57 3.04 -1.24 0.12 116.94 119.22 1x3a h PHE 76 Ca 0.20 0.03 0.04 0.00 3.98 0.00 0.00 57.97 62.23 1x3a h PHE 76 Cb 0.31 0.48 -0.01 0.00 2.56 0.00 0.00 35.95 39.29 1x3a h PHE 76 CO -0.35 -0.47 0.21 -1.49 -2.02 0.00 0.00 178.31 174.19 1x3a h TRP 77 N -0.55 0.00 0.17 0.41 -0.00 -1.07 -0.66 115.95 114.25 1x3a h TRP 77 Ca 0.05 0.00 -0.01 0.00 -0.00 0.00 0.00 58.89 58.93 1x3a h TRP 77 Cb 0.63 0.00 0.00 0.00 -0.00 0.00 0.00 29.16 29.79 1x3a h TRP 77 CO -0.39 0.00 -0.08 -0.09 -0.00 0.00 0.00 178.44 177.87 1x3a h ARG 78 N 0.00 -0.23 -0.66 0.49 2.43 0.30 -2.96 114.38 113.75 1x3a h ARG 78 Ca 0.07 0.02 0.10 0.00 -0.81 0.00 0.00 59.98 59.35 1x3a h ARG 78 Cb 0.49 0.05 -0.07 0.00 -0.42 0.00 0.00 29.97 30.02 1x3a h ARG 78 CO -0.00 -0.15 0.29 -2.95 -1.51 0.00 0.00 179.97 175.65 1x3a h ASN 79 N -0.67 0.35 -0.20 -3.80 7.08 -0.94 0.23 115.58 117.63 1x3a h ASN 79 Ca -0.02 0.07 0.06 0.00 -3.08 0.00 0.00 56.30 53.32 1x3a h ASN 79 Cb 0.18 0.02 -0.07 0.00 -2.08 0.00 0.00 38.32 36.37 1x3a h ASN 79 CO 0.04 0.20 -0.25 0.22 -2.08 0.00 0.00 177.43 175.55 1x3a h TYR 80 N 0.51 -0.68 -0.00 4.14 3.20 -1.26 -2.12 116.97 120.76 1x3a h TYR 80 Ca 0.33 0.04 -0.00 0.00 3.14 0.00 0.00 58.73 62.24 1x3a h TYR 80 Cb 0.38 0.33 -0.00 0.00 1.54 0.00 0.00 36.73 38.98 1x3a h TYR 80 CO -0.14 -0.33 0.00 0.74 -1.64 0.00 0.00 178.16 176.79 1x3a h PHE 81 N -0.28 0.00 -0.99 -3.82 0.04 -1.23 -2.36 116.94 108.30 1x3a h PHE 81 Ca 0.12 -0.00 0.35 0.00 2.80 0.00 0.00 57.97 61.25 1x3a h PHE 81 Cb 0.47 -0.00 -0.17 0.00 2.20 0.00 0.00 35.95 38.45 1x3a h PHE 81 CO -0.39 0.19 0.47 -0.92 -0.60 0.00 0.00 178.31 177.06 1x3a h TYR 82 N -0.18 0.72 0.10 -0.55 3.20 -0.56 0.24 116.97 119.94 1x3a h TYR 82 Ca 0.00 0.04 -0.01 0.00 3.14 0.00 0.00 58.73 61.91 1x3a h TYR 82 Cb 0.19 -0.15 0.00 0.00 1.54 0.00 0.00 36.73 38.31 1x3a h TYR 82 CO -0.01 -0.35 -0.05 0.00 -1.64 0.00 0.00 178.16 176.11 1x3a h ARG 83 N 0.13 -0.13 -0.51 1.82 2.47 -1.18 -3.24 114.38 113.73 1x3a h ARG 83 Ca 0.76 0.01 0.10 0.00 -1.26 0.00 0.00 59.98 59.59 1x3a h ARG 83 Cb 1.84 0.03 -0.09 0.00 -1.65 0.00 0.00 29.97 30.09 1x3a h ARG 83 CO -0.72 0.38 -0.10 0.28 0.56 0.00 0.00 179.97 180.36 1x3a h VAL 84 N -0.82 0.51 -0.68 2.04 2.07 -0.35 -1.14 116.25 117.88 1x3a h VAL 84 Ca -0.01 -0.01 0.14 0.00 0.82 0.00 0.00 66.70 67.64 1x3a h VAL 84 Cb 0.57 0.48 -0.12 0.00 -1.52 0.00 0.00 31.29 30.70 1x3a h VAL 84 CO 0.02 0.00 -0.07 -1.28 0.02 0.00 0.00 177.57 176.27 1x3a h SER 85 N 0.02 -0.44 -0.32 0.57 0.87 -0.74 0.22 113.55 113.73 1x3a h SER 85 Ca 0.25 0.19 0.03 0.00 -1.23 0.00 0.00 61.79 61.02 1x3a h SER 85 Cb 0.38 0.35 -0.03 0.00 -0.44 0.00 0.00 62.40 62.67 1x3a h SER 85 CO -0.51 -0.18 0.13 -0.07 -0.53 0.00 0.00 176.83 175.67 1x3a h LEU 86 N 0.06 0.17 -0.08 2.23 3.38 -1.25 0.43 115.31 120.25 1x3a h LEU 86 Ca 0.35 0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.34 1x3a h LEU 86 Cb 0.57 -0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.32 1x3a h LEU 86 CO -0.63 0.13 0.05 0.40 0.09 0.00 0.00 178.44 178.47 1x3a h ILE 87 N 0.28 1.05 0.00 1.22 2.04 -0.53 -2.38 117.51 119.19 1x3a h ILE 87 Ca 0.14 -0.14 -0.05 0.00 1.00 0.00 0.00 64.86 65.80 1x3a h ILE 87 Cb 0.09 1.01 -0.01 0.00 -0.74 0.00 0.00 36.82 37.17 1x3a h ILE 87 CO -0.12 0.05 -0.25 0.11 0.00 0.00 0.00 178.15 177.94 1x3a h LYS 88 N 0.07 0.00 0.00 2.37 1.57 -0.39 -2.22 116.57 117.97 1x3a h LYS 88 Ca 0.03 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.79 1x3a h LYS 88 Cb 0.04 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.34 1x3a h LYS 88 CO -0.01 0.25 -0.08 0.37 -0.57 0.00 0.00 179.45 179.41 1x3a h GLN 89 N 0.00 0.00 0.00 3.15 4.15 0.39 -0.70 115.11 122.10 1x3a h GLN 89 Ca -0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1x3a h GLN 89 Cb 0.50 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.19 1x3a h GLN 89 CO 0.03 0.08 0.00 -1.13 -1.93 0.00 0.00 178.83 175.88 1x3a n SER 90 N -3.69 0.00 -3.81 -0.69 3.41 -0.83 -3.09 113.62 104.91 1x3a n SER 90 Ca -0.02 0.02 -0.42 0.00 -0.26 0.00 0.00 58.87 58.18 1x3a n SER 90 Cb 0.19 -0.29 0.00 0.00 -0.26 0.00 0.00 64.21 63.85 1x3a n SER 90 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1x3a n ALA 91 N -1.29 5.55 -4.16 7.33 0.00 -0.27 -4.69 120.51 122.98 1x3a n ALA 91 Ca 0.09 -4.26 -0.30 0.00 0.00 0.00 0.00 53.44 48.97 1x3a n ALA 91 Cb 0.16 -3.00 -0.08 0.00 0.00 0.00 0.00 19.45 16.53 1x3a n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1x3a n GLN 92 N 3.79 -0.86 -4.14 0.00 10.64 -1.26 -4.92 117.38 120.62 1x3a n GLN 92 Ca 0.43 0.07 -0.19 0.00 -1.83 0.00 0.00 57.00 55.48 1x3a n GLN 92 Cb 0.35 -3.17 -0.16 0.00 -0.86 0.00 0.00 30.24 26.40 1x3a n GLN 92 CO 0.00 0.00 0.00 -1.17 -1.83 0.00 0.00 177.06 174.06 1x3a s LEU 93 N -7.07 1.37 -0.07 2.61 1.98 -1.18 -5.14 118.68 111.18 1x3a s LEU 93 Ca 0.05 -0.11 -0.04 0.00 -2.89 0.00 0.00 54.13 51.14 1x3a s LEU 93 Cb -0.03 -0.41 0.04 0.00 0.66 0.00 0.00 46.19 46.45 1x3a s LEU 93 CO 0.92 -0.05 0.17 0.28 -1.89 0.00 0.00 176.35 175.78 1x3a s THR 94 N 0.82 -0.04 -0.22 3.68 -1.32 -1.26 -4.67 115.64 112.62 1x3a s THR 94 Ca -0.11 0.15 -0.03 0.00 -1.21 0.00 0.00 61.69 60.50 1x3a s THR 94 Cb -0.13 -0.28 0.02 0.00 -1.51 0.00 0.00 72.50 70.60 1x3a s THR 94 CO 0.00 0.06 2.58 -1.54 -2.21 0.00 0.00 174.62 173.51 1x3a n SER 95 N 4.07 5.99 0.00 8.08 3.41 -1.26 -4.93 113.62 128.97 1x3a n SER 95 Ca -0.25 -2.85 0.00 0.00 -0.26 0.00 0.00 58.87 55.51 1x3a n SER 95 Cb 0.53 -1.20 0.00 0.00 -0.26 0.00 0.00 64.21 63.28 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 0.17 3.73 5.00 0.00 -1.26 -5.02 105.19 108.99 1x3a n GLY 96 Ca 0.32 -2.10 -0.42 0.00 0.00 0.00 0.00 46.02 43.82 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 4.37 0.33 1.61 0.04 -1.26 -4.97 135.00 135.12 1x3a s PRO 97 Ca 0.00 2.04 -0.29 0.00 0.04 0.00 0.00 61.00 62.79 1x3a s PRO 97 Cb 0.00 -3.23 -0.12 0.00 0.04 0.00 0.00 34.50 31.20 1x3a s PRO 97 CO 0.00 -0.32 1.44 -1.13 0.04 0.00 0.00 177.00 177.03 1x3a n SER 98 N 3.21 3.37 -4.70 6.66 3.41 -1.26 -4.94 113.62 119.37 1x3a n SER 98 Ca 0.08 1.19 -0.33 0.00 -0.26 0.00 0.00 58.87 59.55 1x3a n SER 98 Cb 0.43 -1.55 0.12 0.00 -0.26 0.00 0.00 64.21 62.95 1x3a n SER 98 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1x3a s SER 99 N 0.00 3.68 0.00 4.04 0.01 -1.26 -5.23 113.70 114.94 1x3a s SER 99 Ca 0.58 2.34 0.00 0.00 1.31 0.00 0.00 55.95 60.18 1x3a s SER 99 Cb -0.53 -2.59 0.00 0.00 0.21 0.00 0.00 66.02 63.12 1x3a s SER 99 CO 0.58 -2.61 0.00 0.61 0.41 0.00 0.00 173.24 172.24