#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 5.98 0.07 1.61 0.01 -1.26 -5.09 113.70 115.03 1x3a s SER 2 Ca 0.00 0.04 0.02 0.00 1.31 0.00 0.00 55.95 57.33 1x3a s SER 2 Cb 0.00 -2.09 -0.04 0.00 0.21 0.00 0.00 66.02 64.10 1x3a s SER 2 CO 0.00 0.02 0.10 -0.55 0.41 0.00 0.00 173.24 173.22 1x3a s SER 3 N 1.32 5.68 0.19 2.44 0.15 -1.26 -5.10 113.70 117.11 1x3a s SER 3 Ca 0.07 0.05 -0.16 0.00 0.70 0.00 0.00 55.95 56.60 1x3a s SER 3 Cb -0.14 -1.57 0.06 0.00 -1.71 0.00 0.00 66.02 62.65 1x3a s SER 3 CO 0.07 0.18 0.80 0.61 1.20 0.00 0.00 173.24 176.10 1x3a n GLY 4 N 0.45 0.82 3.39 9.45 0.00 -1.26 -5.10 105.19 112.94 1x3a n GLY 4 Ca -0.08 -1.13 -0.55 0.00 0.00 0.00 0.00 46.02 44.25 1x3a n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1x3a n SER 5 N -1.23 1.55 -1.99 1.61 7.64 -1.26 -4.78 113.62 115.16 1x3a n SER 5 Ca -0.03 0.58 -0.15 0.00 1.01 0.00 0.00 58.87 60.28 1x3a n SER 5 Cb 0.48 -1.10 -0.03 0.00 -1.01 0.00 0.00 64.21 62.55 1x3a n SER 5 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1x3a n SER 6 N 8.46 6.01 0.00 6.43 3.41 -1.26 -4.75 113.62 131.91 1x3a n SER 6 Ca 0.46 -2.86 0.00 0.00 -0.26 0.00 0.00 58.87 56.21 1x3a n SER 6 Cb 0.10 -1.19 0.00 0.00 -0.26 0.00 0.00 64.21 62.87 1x3a n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x3a n GLY 7 N 1.13 2.36 2.95 5.00 0.00 -1.26 -5.14 105.19 110.22 1x3a n GLY 7 Ca 0.31 -1.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.16 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 0.00 0.48 0.49 2.61 2.01 -1.26 -5.14 115.64 114.83 1x3a s THR 8 Ca 0.00 -0.21 -0.21 0.00 0.31 0.00 0.00 61.69 61.57 1x3a s THR 8 Cb 0.00 -0.44 -0.07 0.00 0.01 0.00 0.00 72.50 72.00 1x3a s THR 8 CO 0.00 0.16 1.13 0.54 -0.69 0.00 0.00 174.62 175.76 1x3a s ASN 9 N 0.16 6.06 -1.03 3.53 4.22 -1.26 -4.89 114.94 121.73 1x3a s ASN 9 Ca -0.02 2.20 -0.21 0.00 -2.14 0.00 0.00 52.86 52.70 1x3a s ASN 9 Cb -0.06 -2.59 -0.09 0.00 1.28 0.00 0.00 41.25 39.79 1x3a s ASN 9 CO -0.00 -0.99 1.95 0.47 -2.04 0.00 0.00 177.10 176.49 1x3a n ASP 10 N -0.81 3.09 0.00 3.54 8.00 -1.26 -4.52 116.55 124.59 1x3a n ASP 10 Ca 0.09 -2.73 -0.03 0.00 0.71 0.00 0.00 54.79 52.83 1x3a n ASP 10 Cb 0.50 -1.43 -0.11 0.00 -0.02 0.00 0.00 41.12 40.06 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 7.41 0.63 -0.33 -1.24 0.28 -1.26 -3.73 120.64 122.39 1x3a n GLU 11 Ca 0.48 0.23 0.11 0.00 -0.16 0.00 0.00 57.16 57.83 1x3a n GLU 11 Cb 0.43 -1.78 0.32 0.00 1.43 0.00 0.00 31.44 31.83 1x3a n GLU 11 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 1x3a h GLU 12 N 0.00 0.78 0.14 3.44 4.81 -2.01 -2.10 114.58 119.64 1x3a h GLU 12 Ca -0.23 -0.05 -0.21 0.00 -0.13 0.00 0.00 59.36 58.75 1x3a h GLU 12 Cb 1.76 -0.18 0.02 0.00 0.63 0.00 0.00 28.75 30.99 1x3a h GLU 12 CO 0.06 0.52 -0.91 0.00 -0.73 0.00 0.00 179.01 177.94 1x3a h THR 13 N 0.81 1.46 -0.69 0.32 1.03 -1.96 -3.32 112.91 110.56 1x3a h THR 13 Ca 0.52 -2.50 0.25 0.00 -0.01 0.00 0.00 66.41 64.67 1x3a h THR 13 Cb 0.74 3.08 -0.13 0.00 -1.07 0.00 0.00 68.15 70.78 1x3a h THR 13 CO -0.29 0.72 0.23 -0.38 -0.01 0.00 0.00 175.52 175.80 1x3a n ILE 14 N -4.06 -0.29 -0.03 0.00 5.41 -0.79 0.19 119.36 119.78 1x3a n ILE 14 Ca -0.14 1.46 -0.15 0.00 1.00 0.00 0.00 62.75 64.92 1x3a n ILE 14 Cb 0.86 -2.27 -0.10 0.00 -0.71 0.00 0.00 39.64 37.42 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 0.26 -0.89 0.38 4.15 -1.65 -3.14 115.11 114.23 1x3a h GLN 15 Ca 0.52 -0.21 0.24 0.00 0.77 0.00 0.00 58.65 59.98 1x3a h GLN 15 Cb 1.29 0.04 -0.15 0.00 0.21 0.00 0.00 27.48 28.88 1x3a h GLN 15 CO -0.58 0.85 0.18 1.96 -1.93 0.00 0.00 178.83 179.31 1x3a h GLN 16 N -0.27 0.15 0.18 1.69 1.08 0.19 0.15 115.11 118.28 1x3a h GLN 16 Ca -0.01 -0.01 -0.01 0.00 -1.45 0.00 0.00 58.65 57.17 1x3a h GLN 16 Cb 0.89 -0.03 0.00 0.00 -0.05 0.00 0.00 27.48 28.29 1x3a h GLN 16 CO 0.05 0.10 -0.09 1.96 -0.95 0.00 0.00 178.83 179.90 1x3a h GLN 17 N 0.15 -0.24 -0.93 1.46 4.20 -1.43 -2.34 115.11 115.99 1x3a h GLN 17 Ca 0.55 0.02 0.11 0.00 0.06 0.00 0.00 58.65 59.39 1x3a h GLN 17 Cb 1.12 0.05 -0.08 0.00 0.30 0.00 0.00 27.48 28.88 1x3a h GLN 17 CO -0.71 -0.02 0.56 0.82 -0.67 0.00 0.00 178.83 178.81 1x3a h ILE 18 N -0.42 0.90 -0.79 2.54 2.04 -0.91 -0.85 117.51 120.02 1x3a h ILE 18 Ca -0.03 -0.31 -0.02 0.00 1.00 0.00 0.00 64.86 65.51 1x3a h ILE 18 Cb 0.32 -0.07 -0.04 0.00 -0.74 0.00 0.00 36.82 36.30 1x3a h ILE 18 CO 0.04 0.16 0.41 -0.07 0.00 0.00 0.00 178.15 178.70 1x3a h LEU 19 N 0.89 1.00 -0.56 1.44 3.38 -0.65 -2.77 115.31 118.04 1x3a h LEU 19 Ca 0.46 -0.09 0.11 0.00 0.09 0.00 0.00 57.88 58.44 1x3a h LEU 19 Cb 0.46 -0.25 -0.09 0.00 0.09 0.00 0.00 40.66 40.87 1x3a h LEU 19 CO -0.27 0.82 0.06 0.00 0.09 0.00 0.00 178.44 179.14 1x3a h ALA 20 N 1.34 0.59 -0.91 1.53 0.00 -0.59 -1.39 119.26 119.84 1x3a h ALA 20 Ca 0.28 0.15 0.23 0.00 0.00 0.00 0.00 54.91 55.57 1x3a h ALA 20 Cb 0.06 0.23 -0.16 0.00 0.00 0.00 0.00 17.79 17.91 1x3a h ALA 20 CO -0.04 -0.35 0.03 -0.07 0.00 0.00 0.00 179.25 178.81 1x3a h LEU 21 N 0.18 -0.42 -0.69 0.00 3.38 -1.42 0.42 115.31 116.76 1x3a h LEU 21 Ca 0.29 0.25 0.15 0.00 0.09 0.00 0.00 57.88 58.65 1x3a h LEU 21 Cb 0.44 0.43 -0.11 0.00 0.09 0.00 0.00 40.66 41.51 1x3a h LEU 21 CO -0.42 -0.28 0.12 0.28 0.09 0.00 0.00 178.44 178.23 1x3a h SER 22 N 0.06 -0.07 -0.20 -0.43 0.02 -1.37 0.49 113.55 112.05 1x3a h SER 22 Ca 0.53 0.14 0.06 0.00 -0.84 0.00 0.00 61.79 61.69 1x3a h SER 22 Cb 1.04 0.21 -0.01 0.00 0.14 0.00 0.00 62.40 63.79 1x3a h SER 22 CO -0.83 -0.05 0.19 0.00 -1.14 0.00 0.00 176.83 175.00 1x3a h ALA 23 N 1.58 1.90 -1.58 3.77 0.00 -0.21 -3.42 119.26 121.30 1x3a h ALA 23 Ca 0.38 -0.01 -0.43 0.00 0.00 0.00 0.00 54.91 54.85 1x3a h ALA 23 Cb 0.63 0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.45 1x3a h ALA 23 CO -0.50 -0.30 -0.30 0.34 0.00 0.00 0.00 179.25 178.49 1x3a s ASP 24 N -5.99 5.71 0.00 0.00 2.15 0.17 -5.05 116.67 113.66 1x3a s ASP 24 Ca -0.05 -0.37 0.00 0.00 0.43 0.00 0.00 52.55 52.57 1x3a s ASP 24 Cb 0.16 -0.85 0.00 0.00 -0.30 0.00 0.00 42.92 41.93 1x3a s ASP 24 CO 0.58 -0.63 0.00 2.29 -0.17 0.00 0.00 175.17 177.24 1x3a n LYS 25 N -1.75 1.21 -0.35 4.34 2.85 -1.26 -4.76 118.16 118.44 1x3a n LYS 25 Ca 0.05 0.00 0.27 0.00 -1.05 0.00 0.00 58.31 57.57 1x3a n LYS 25 Cb 0.59 -0.83 0.52 0.00 -0.65 0.00 0.00 35.03 34.66 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 0.26 -0.87 -1.58 3.08 -1.96 0.83 114.38 114.13 1x3a h ARG 26 Ca 0.00 -0.02 0.05 0.00 0.07 0.00 0.00 59.98 60.08 1x3a h ARG 26 Cb 0.65 -0.06 -0.05 0.00 0.08 0.00 0.00 29.97 30.59 1x3a h ARG 26 CO 0.00 0.18 0.57 -2.95 -1.07 0.00 0.00 179.97 176.70 1x3a h ASN 27 N 0.27 0.91 -0.63 7.04 7.08 -1.91 0.24 115.58 128.58 1x3a h ASN 27 Ca 0.74 -0.00 -0.07 0.00 -3.08 0.00 0.00 56.30 53.89 1x3a h ASN 27 Cb 1.85 -0.20 -0.03 0.00 -2.08 0.00 0.00 38.32 37.87 1x3a h ASN 27 CO -0.54 0.61 0.12 -0.26 -2.08 0.00 0.00 177.43 175.28 1x3a h PHE 28 N 1.05 1.10 -0.04 4.14 0.04 0.36 -3.07 116.94 120.52 1x3a h PHE 28 Ca 0.36 -0.14 -0.20 0.00 2.80 0.00 0.00 57.97 60.79 1x3a h PHE 28 Cb 0.10 -0.31 0.01 0.00 2.20 0.00 0.00 35.95 37.95 1x3a h PHE 28 CO -0.00 0.92 -0.75 -0.07 -0.60 0.00 0.00 178.31 177.82 1x3a h LEU 29 N 0.99 0.72 -9.87 1.54 3.38 -1.09 -3.44 115.31 107.55 1x3a h LEU 29 Ca 0.20 -0.71 -0.56 0.00 0.09 0.00 0.00 57.88 56.90 1x3a h LEU 29 Cb 0.40 -0.22 0.18 0.00 0.09 0.00 0.00 40.66 41.11 1x3a h LEU 29 CO 0.01 1.34 -0.03 -1.14 0.09 0.00 0.00 178.44 178.71 1x3a n ARG 30 N -4.07 0.46 -3.84 1.13 0.63 0.75 -5.03 116.66 106.69 1x3a n ARG 30 Ca -0.10 0.21 -0.12 0.00 -0.92 0.00 0.00 57.85 56.92 1x3a n ARG 30 Cb 0.73 -2.12 -0.11 0.00 0.45 0.00 0.00 32.46 31.41 1x3a n ARG 30 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1x3a s ASP 31 N -1.58 -0.09 0.71 6.15 1.01 -1.26 -4.82 116.67 116.78 1x3a s ASP 31 Ca 0.71 0.12 -0.13 0.00 0.71 0.00 0.00 52.55 53.96 1x3a s ASP 31 Cb -0.35 0.28 0.02 0.00 1.01 0.00 0.00 42.92 43.89 1x3a s ASP 31 CO 0.52 -0.18 1.10 -2.16 0.21 0.00 0.00 175.17 174.67 1x3a s PRO 32 N -0.48 2.56 1.22 8.23 0.04 -1.26 -5.04 135.00 140.27 1x3a s PRO 32 Ca -0.06 1.29 -0.20 0.00 0.04 0.00 0.00 61.00 62.08 1x3a s PRO 32 Cb -0.04 -1.93 0.29 0.00 0.04 0.00 0.00 34.50 32.87 1x3a s PRO 32 CO 0.01 -1.42 1.11 -1.25 0.04 0.00 0.00 177.00 175.49 1x3a s PRO 33 N -4.45 -1.34 -0.17 0.56 0.04 -1.26 -5.03 135.00 123.35 1x3a s PRO 33 Ca 0.64 -0.11 -0.18 0.00 0.04 0.00 0.00 61.00 61.39 1x3a s PRO 33 Cb -0.19 -1.59 -0.15 0.00 0.04 0.00 0.00 34.50 32.61 1x3a s PRO 33 CO 0.48 -3.78 0.20 0.00 0.04 0.00 0.00 177.00 173.94 1x3a h ALA 34 N -2.63 0.14 -0.97 8.56 0.00 -2.05 -3.38 119.26 118.93 1x3a h ALA 34 Ca -0.44 -0.83 0.24 0.00 0.00 0.00 0.00 54.91 53.88 1x3a h ALA 34 Cb 1.29 0.50 -0.18 0.00 0.00 0.00 0.00 17.79 19.40 1x3a h ALA 34 CO 0.32 0.48 -0.06 0.78 0.00 0.00 0.00 179.25 180.78 1x3a h GLY 35 N -1.00 1.05 -2.65 0.00 0.00 -2.06 -3.41 103.07 95.00 1x3a h GLY 35 Ca -0.18 0.20 -0.56 0.00 0.00 0.00 0.00 47.33 46.79 1x3a h GLY 35 CO -0.11 -0.45 -0.47 1.55 0.00 0.00 0.00 176.54 177.06 1x3a n VAL 36 N -5.52 1.59 -3.62 4.60 3.14 -1.26 -4.93 118.33 112.33 1x3a n VAL 36 Ca 0.20 -0.40 -0.37 0.00 -2.96 0.00 0.00 64.34 60.82 1x3a n VAL 36 Cb 0.65 -0.68 -0.06 0.00 -1.06 0.00 0.00 33.84 32.69 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 -2.69 3.32 -0.96 1.45 -0.21 -1.26 -4.97 119.66 114.34 1x3a s GLN 37 Ca 0.64 -3.26 -0.03 0.00 0.02 0.00 0.00 55.36 52.73 1x3a s GLN 37 Cb -0.35 -3.99 0.25 0.00 1.00 0.00 0.00 33.01 29.92 1x3a s GLN 37 CO 0.59 -1.26 0.95 0.34 -2.12 0.00 0.00 175.29 173.79 1x3a n PHE 38 N 2.39 4.24 -1.58 0.91 7.35 -1.26 -4.98 117.46 124.52 1x3a n PHE 38 Ca 0.21 -3.90 -0.32 0.00 -0.76 0.00 0.00 57.45 52.68 1x3a n PHE 38 Cb 0.37 -1.26 -0.08 0.00 0.35 0.00 0.00 39.48 38.87 1x3a n PHE 38 CO 0.00 0.00 0.00 0.09 -0.76 0.00 0.00 176.76 176.09 1x3a n ASN 39 N 2.18 2.42 -4.88 -2.13 3.02 -1.26 -4.90 115.26 109.71 1x3a n ASN 39 Ca 0.23 -2.64 -0.36 0.00 -0.03 0.00 0.00 54.58 51.79 1x3a n ASN 39 Cb 0.37 -1.44 -0.06 0.00 -0.61 0.00 0.00 39.78 38.05 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 -2.62 0.00 0.00 177.26 174.76 1x3a s PHE 40 N 10.06 3.59 0.43 3.10 2.19 -1.26 -5.11 117.98 130.99 1x3a s PHE 40 Ca 0.68 0.51 0.07 0.00 0.33 0.00 0.00 56.93 58.52 1x3a s PHE 40 Cb 0.04 -1.93 -0.03 0.00 -1.31 0.00 0.00 43.02 39.80 1x3a s PHE 40 CO 0.16 0.71 0.30 -0.51 1.83 0.00 0.00 175.22 177.71 1x3a s ASP 41 N -1.29 4.74 -0.00 6.13 1.01 -1.26 -5.07 116.67 120.93 1x3a s ASP 41 Ca 0.19 -0.95 -0.00 0.00 0.71 0.00 0.00 52.55 52.50 1x3a s ASP 41 Cb -0.12 -0.41 -0.00 0.00 1.01 0.00 0.00 42.92 43.40 1x3a s ASP 41 CO 0.09 -0.67 -0.00 0.33 0.21 0.00 0.00 175.17 175.13 1x3a n PHE 42 N -1.45 0.00 -0.06 4.23 7.35 -1.26 -4.25 117.46 122.02 1x3a n PHE 42 Ca 0.01 0.00 -0.11 0.00 -0.76 0.00 0.00 57.45 56.59 1x3a n PHE 42 Cb 0.63 -0.01 0.03 0.00 0.35 0.00 0.00 39.48 40.48 1x3a n PHE 42 CO 0.00 0.00 0.00 0.22 -0.76 0.00 0.00 176.76 176.22 1x3a h ASP 43 N -0.00 0.81 0.61 -2.13 1.82 -1.98 1.98 116.42 117.53 1x3a h ASP 43 Ca -0.01 -0.39 0.00 0.00 -0.39 0.00 0.00 57.03 56.25 1x3a h ASP 43 Cb 1.01 -0.23 0.00 0.00 0.68 0.00 0.00 39.33 40.79 1x3a h ASP 43 CO -0.00 1.13 -0.40 0.00 -1.61 0.00 0.00 179.24 178.36 1x3a n GLN 44 N -4.03 0.00 0.00 0.28 6.02 -1.26 -3.76 117.38 114.63 1x3a n GLN 44 Ca -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 57.00 56.98 1x3a n GLN 44 Cb 0.55 -1.50 -0.00 0.00 1.02 0.00 0.00 30.24 30.31 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 -1.51 3.29 0.21 -1.09 2.81 -1.11 -4.53 117.12 115.19 1x3a n MET 45 Ca 0.06 -0.30 -0.14 0.00 -1.81 0.00 0.00 57.70 55.51 1x3a n MET 45 Cb 0.34 -0.83 -0.08 0.00 -0.71 0.00 0.00 33.22 31.94 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 0.31 -0.50 0.00 2.03 3.20 0.31 -2.39 116.97 119.93 1x3a h TYR 46 Ca 0.00 -0.01 -0.05 0.00 3.14 0.00 0.00 58.73 61.81 1x3a h TYR 46 Cb 0.11 0.16 -0.01 0.00 1.54 0.00 0.00 36.73 38.54 1x3a h TYR 46 CO 0.00 -0.18 -0.22 -1.00 -1.64 0.00 0.00 178.16 175.12 1x3a h PRO 47 N -0.83 0.00 0.00 1.82 0.13 -1.80 -2.84 132.00 128.48 1x3a h PRO 47 Ca -0.05 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.95 1x3a h PRO 47 Cb 0.54 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.66 1x3a h PRO 47 CO 0.09 0.22 -0.58 0.28 -0.23 0.00 0.00 178.00 177.78 1x3a h VAL 48 N 0.00 1.27 -0.10 1.56 2.07 -1.78 -3.12 116.25 116.15 1x3a h VAL 48 Ca -0.00 -2.09 -0.16 0.00 0.82 0.00 0.00 66.70 65.27 1x3a h VAL 48 Cb 0.66 2.17 -0.01 0.00 -1.52 0.00 0.00 31.29 32.59 1x3a h VAL 48 CO 0.03 0.57 -0.64 0.00 0.02 0.00 0.00 177.57 177.55 1x3a h ALA 49 N 1.42 0.72 -0.95 1.67 0.00 -1.17 -3.18 119.26 117.77 1x3a h ALA 49 Ca -0.01 -0.56 0.22 0.00 0.00 0.00 0.00 54.91 54.57 1x3a h ALA 49 Cb 1.12 -0.08 -0.12 0.00 0.00 0.00 0.00 17.79 18.72 1x3a h ALA 49 CO 0.08 0.73 0.51 -0.07 0.00 0.00 0.00 179.25 180.49 1x3a h LEU 50 N 0.27 0.55 -1.25 0.00 3.38 -1.55 0.31 115.31 117.02 1x3a h LEU 50 Ca -0.01 0.14 0.01 0.00 0.09 0.00 0.00 57.88 58.10 1x3a h LEU 50 Cb 1.18 0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.95 1x3a h LEU 50 CO 0.11 0.09 0.51 0.58 0.09 0.00 0.00 178.44 179.81 1x3a h VAL 51 N 0.53 1.19 -0.05 1.22 2.07 -1.69 -1.44 116.25 118.09 1x3a h VAL 51 Ca 0.59 -0.35 -0.06 0.00 0.82 0.00 0.00 66.70 67.70 1x3a h VAL 51 Cb 1.08 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.92 1x3a h VAL 51 CO -0.48 0.19 -0.23 0.24 0.02 0.00 0.00 177.57 177.31 1x3a h MET 52 N 1.03 0.08 0.62 1.57 2.86 -0.53 -2.69 114.93 117.87 1x3a h MET 52 Ca 0.28 -0.02 -0.03 0.00 -2.06 0.00 0.00 59.70 57.87 1x3a h MET 52 Cb -0.11 -0.01 0.01 0.00 0.06 0.00 0.00 31.60 31.55 1x3a h MET 52 CO -0.06 0.31 -0.30 -0.07 1.06 0.00 0.00 176.91 177.85 1x3a h LEU 53 N 0.08 -0.70 -1.00 1.22 3.38 -0.90 -0.17 115.31 117.21 1x3a h LEU 53 Ca 0.01 0.02 0.23 0.00 0.09 0.00 0.00 57.88 58.24 1x3a h LEU 53 Cb 0.45 0.18 -0.12 0.00 0.09 0.00 0.00 40.66 41.26 1x3a h LEU 53 CO 0.03 -0.35 0.60 0.06 0.09 0.00 0.00 178.44 178.87 1x3a h GLN 54 N -1.13 0.61 -0.22 1.13 3.07 -1.49 0.23 115.11 117.32 1x3a h GLN 54 Ca -0.08 -0.04 -0.15 0.00 0.09 0.00 0.00 58.65 58.47 1x3a h GLN 54 Cb 0.64 -0.14 -0.01 0.00 0.08 0.00 0.00 27.48 28.05 1x3a h GLN 54 CO 0.14 0.41 -0.49 0.93 0.09 0.00 0.00 178.83 179.91 1x3a h GLU 55 N 0.63 0.59 -4.79 0.06 4.39 -1.45 -3.40 114.58 110.60 1x3a h GLU 55 Ca 0.63 -0.34 -0.67 0.00 0.34 0.00 0.00 59.36 59.31 1x3a h GLU 55 Cb 1.13 0.03 -0.36 0.00 -0.10 0.00 0.00 28.75 29.45 1x3a h GLU 55 CO -0.45 0.94 -0.75 0.34 -1.16 0.00 0.00 179.01 177.94 1x3a s ASP 56 N -6.89 4.67 0.29 1.42 -1.08 0.80 -4.97 116.67 110.90 1x3a s ASP 56 Ca -0.08 -1.52 0.05 0.00 -0.52 0.00 0.00 52.55 50.49 1x3a s ASP 56 Cb 0.12 -1.62 0.42 0.00 -1.46 0.00 0.00 42.92 40.38 1x3a s ASP 56 CO 0.84 -0.26 1.69 1.05 0.52 0.00 0.00 175.17 179.01 1x3a h GLU 57 N 7.82 0.30 -0.32 4.34 9.09 -1.78 -3.06 114.58 130.97 1x3a h GLU 57 Ca -0.17 -0.14 -0.07 0.00 0.05 0.00 0.00 59.36 59.03 1x3a h GLU 57 Cb 1.04 -0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.13 1x3a h GLU 57 CO 0.50 0.65 -0.07 -0.07 0.05 0.00 0.00 179.01 180.07 1x3a h LEU 58 N 0.26 0.61 -0.26 3.06 3.38 -1.93 -0.80 115.31 119.63 1x3a h LEU 58 Ca 0.03 -0.36 0.05 0.00 0.09 0.00 0.00 57.88 57.69 1x3a h LEU 58 Cb 0.81 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 41.34 1x3a h LEU 58 CO 0.06 0.83 -0.07 0.25 0.09 0.00 0.00 178.44 179.61 1x3a h LEU 59 N 0.39 -0.25 0.50 1.67 5.85 -1.82 0.14 115.31 121.78 1x3a h LEU 59 Ca 0.08 0.08 -0.02 0.00 0.84 0.00 0.00 57.88 58.86 1x3a h LEU 59 Cb 0.56 0.17 0.00 0.00 0.37 0.00 0.00 40.66 41.76 1x3a h LEU 59 CO 0.03 -0.09 -0.24 -1.28 -0.34 0.00 0.00 178.44 176.52 1x3a h SER 60 N -0.00 -0.57 -1.00 1.25 0.87 -1.51 0.11 113.55 112.69 1x3a h SER 60 Ca 0.13 0.02 0.33 0.00 -1.23 0.00 0.00 61.79 61.04 1x3a h SER 60 Cb 0.20 0.15 -0.15 0.00 -0.44 0.00 0.00 62.40 62.15 1x3a h SER 60 CO -0.27 -0.27 0.57 0.11 -0.53 0.00 0.00 176.83 176.44 1x3a h LYS 61 N -0.95 0.29 0.21 2.24 1.57 -1.11 -1.67 116.57 117.16 1x3a h LYS 61 Ca -0.07 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.68 1x3a h LYS 61 Cb 0.51 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.76 1x3a h LYS 61 CO 0.11 0.19 -0.10 0.52 -0.57 0.00 0.00 179.45 179.60 1x3a h MET 62 N 0.30 -0.27 -0.72 3.15 2.86 -0.70 -3.16 114.93 116.39 1x3a h MET 62 Ca 0.74 0.02 0.07 0.00 -2.06 0.00 0.00 59.70 58.47 1x3a h MET 62 Cb 1.72 0.06 -0.09 0.00 0.06 0.00 0.00 31.60 33.36 1x3a h MET 62 CO -0.62 -0.18 -0.42 -2.13 1.06 0.00 0.00 176.91 174.62 1x3a n ARG 63 N -3.96 -0.32 -0.25 1.72 0.63 0.37 0.15 116.66 115.01 1x3a n ARG 63 Ca -0.04 1.09 0.06 0.00 -0.92 0.00 0.00 57.85 58.04 1x3a n ARG 63 Cb 0.11 -1.60 0.18 0.00 0.45 0.00 0.00 32.46 31.60 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 0.22 0.00 -0.14 3.57 -1.47 1.10 116.94 120.22 1x3a h PHE 64 Ca 0.12 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.66 1x3a h PHE 64 Cb 0.30 0.02 0.00 0.00 2.79 0.00 0.00 35.95 39.05 1x3a h PHE 64 CO -0.74 -0.12 0.00 0.00 -2.23 0.00 0.00 178.31 175.22 1x3a n ALA 65 N -2.71 2.30 -0.71 2.41 0.00 0.40 -3.06 120.51 119.14 1x3a n ALA 65 Ca 0.14 -0.10 0.07 0.00 0.00 0.00 0.00 53.44 53.56 1x3a n ALA 65 Cb 0.47 -1.46 0.16 0.00 0.00 0.00 0.00 19.45 18.61 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 -1.52 2.90 -3.64 0.00 4.77 0.35 -4.64 117.00 115.21 1x3a n LEU 66 Ca 0.07 -2.69 -0.05 0.00 -0.03 0.00 0.00 56.01 53.31 1x3a n LEU 66 Cb 0.33 -0.36 -0.07 0.00 -2.33 0.00 0.00 43.42 41.00 1x3a n LEU 66 CO 0.26 0.66 0.59 -0.69 -1.33 0.00 0.00 177.39 176.89 1x3a s VAL 67 N -2.21 0.00 -2.00 4.08 1.01 0.31 -1.01 120.40 120.58 1x3a s VAL 67 Ca 0.28 0.00 0.13 0.00 0.00 0.00 0.00 61.98 62.40 1x3a s VAL 67 Cb 0.22 -1.00 0.38 0.00 0.00 0.00 0.00 36.38 35.98 1x3a s VAL 67 CO 0.07 0.00 1.22 -0.81 0.00 0.00 0.00 175.10 175.58 1x3a n PRO 68 N 3.56 0.49 -0.20 2.72 -0.04 -1.26 -4.50 135.00 135.77 1x3a n PRO 68 Ca -0.18 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.35 1x3a n PRO 68 Cb 0.58 -1.43 0.13 0.00 -0.04 0.00 0.00 33.50 32.74 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 -0.93 -0.05 0.00 0.54 0.00 -1.26 -3.26 118.16 113.20 1x3a n LYS 69 Ca 0.10 0.88 0.00 0.00 0.00 0.00 0.00 58.31 59.29 1x3a n LYS 69 Cb 0.05 -1.37 0.00 0.00 0.00 0.00 0.00 35.03 33.71 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 -4.82 0.00 -4.54 3.14 4.77 -0.18 -5.00 117.00 110.37 1x3a n LEU 70 Ca 0.12 0.00 -0.26 0.00 -0.03 0.00 0.00 56.01 55.84 1x3a n LEU 70 Cb 0.38 -0.35 -0.09 0.00 -2.33 0.00 0.00 43.42 41.04 1x3a n LEU 70 CO -0.05 -0.42 -0.23 0.68 -1.33 0.00 0.00 177.39 176.04 1x3a s VAL 71 N -0.84 0.89 0.23 4.08 -7.23 -1.20 -4.99 120.40 111.33 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 -2.45 -0.09 0.00 0.56 0.00 0.00 36.38 34.41 1x3a s VAL 71 CO 0.00 0.00 1.06 -0.54 -0.31 0.00 0.00 175.10 175.31 1x3a s LYS 72 N -3.78 4.67 0.10 4.82 3.01 -1.26 -4.08 119.74 123.22 1x3a s LYS 72 Ca 0.24 1.70 -0.20 0.00 -1.01 0.00 0.00 55.97 56.70 1x3a s LYS 72 Cb 0.04 -3.24 -0.04 0.00 -1.01 0.00 0.00 37.83 33.57 1x3a s LYS 72 CO 0.13 0.23 1.03 -1.91 0.51 0.00 0.00 175.35 175.34 1x3a n GLU 73 N 1.71 -0.28 -0.29 1.68 4.07 -1.26 0.19 120.64 126.47 1x3a n GLU 73 Ca 0.00 1.01 0.07 0.00 -0.06 0.00 0.00 57.16 58.19 1x3a n GLU 73 Cb 0.46 -1.49 0.22 0.00 -0.06 0.00 0.00 31.44 30.57 1x3a n GLU 73 CO 0.00 0.00 0.00 1.49 -0.06 0.00 0.00 177.13 178.56 1x3a h GLU 74 N 0.00 0.54 0.44 5.31 4.81 -1.99 -1.31 114.58 122.37 1x3a h GLU 74 Ca 0.10 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.28 1x3a h GLU 74 Cb 0.26 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.52 1x3a h GLU 74 CO -0.60 0.36 -0.21 0.28 -0.73 0.00 0.00 179.01 178.11 1x3a h VAL 75 N 0.56 0.53 -0.74 0.32 2.07 0.18 -1.88 116.25 117.28 1x3a h VAL 75 Ca 0.46 -0.37 0.17 0.00 0.82 0.00 0.00 66.70 67.78 1x3a h VAL 75 Cb 0.68 0.69 -0.12 0.00 -1.52 0.00 0.00 31.29 31.01 1x3a h VAL 75 CO -0.39 0.06 0.06 0.15 0.02 0.00 0.00 177.57 177.48 1x3a h PHE 76 N -0.81 0.06 -0.26 1.57 3.04 0.18 0.43 116.94 121.14 1x3a h PHE 76 Ca -0.06 0.05 -0.06 0.00 3.98 0.00 0.00 57.97 61.89 1x3a h PHE 76 Cb 0.55 0.09 -0.01 0.00 2.56 0.00 0.00 35.95 39.14 1x3a h PHE 76 CO 0.00 -0.19 -0.08 -1.49 -2.02 0.00 0.00 178.31 174.52 1x3a h TRP 77 N 0.15 0.43 -0.11 0.41 -0.00 -1.21 -1.44 115.95 114.19 1x3a h TRP 77 Ca 0.41 -0.05 -0.01 0.00 -0.00 0.00 0.00 58.89 59.25 1x3a h TRP 77 Cb 0.73 -0.12 -0.00 0.00 -0.00 0.00 0.00 29.16 29.77 1x3a h TRP 77 CO -0.36 0.49 0.04 -0.09 -0.00 0.00 0.00 178.44 178.52 1x3a h ARG 78 N 0.39 0.16 0.40 0.49 1.12 0.67 -2.68 114.38 114.93 1x3a h ARG 78 Ca 0.08 -0.03 -0.02 0.00 -1.11 0.00 0.00 59.98 58.90 1x3a h ARG 78 Cb 0.39 -0.03 0.00 0.00 -0.01 0.00 0.00 29.97 30.33 1x3a h ARG 78 CO 0.02 0.28 -0.19 -0.91 -3.11 0.00 0.00 179.97 176.06 1x3a h ASN 79 N 0.01 -0.45 -0.71 -3.80 2.35 -1.08 -2.48 115.58 109.41 1x3a h ASN 79 Ca 0.04 0.02 0.06 0.00 -0.55 0.00 0.00 56.30 55.87 1x3a h ASN 79 Cb 0.18 0.12 -0.09 0.00 0.05 0.00 0.00 38.32 38.58 1x3a h ASN 79 CO -0.00 -0.21 -0.42 0.00 -1.65 0.00 0.00 177.43 175.15 1x3a n TYR 80 N -4.09 -0.31 -0.11 1.19 9.36 -0.56 0.64 117.16 123.29 1x3a n TYR 80 Ca -0.07 0.89 -0.05 0.00 3.32 0.00 0.00 57.90 61.99 1x3a n TYR 80 Cb 0.21 -0.55 0.02 0.00 -0.63 0.00 0.00 39.34 38.39 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 -0.10 -0.84 2.98 0.04 -1.57 -1.15 116.94 116.30 1x3a h PHE 81 Ca 0.11 0.03 0.15 0.00 2.80 0.00 0.00 57.97 61.07 1x3a h PHE 81 Cb 0.29 0.10 -0.10 0.00 2.20 0.00 0.00 35.95 38.45 1x3a h PHE 81 CO -0.78 -0.11 0.41 -0.92 -0.60 0.00 0.00 178.31 176.31 1x3a h TYR 82 N 0.05 0.72 -0.56 -0.55 3.20 0.69 0.44 116.97 120.97 1x3a h TYR 82 Ca 0.18 0.04 -0.09 0.00 3.14 0.00 0.00 58.73 62.00 1x3a h TYR 82 Cb 0.26 -0.19 -0.02 0.00 1.54 0.00 0.00 36.73 38.32 1x3a h TYR 82 CO -0.29 0.14 -0.00 0.00 -1.64 0.00 0.00 178.16 176.36 1x3a h ARG 83 N 0.57 0.97 0.34 1.82 2.47 0.21 -3.11 114.38 117.64 1x3a h ARG 83 Ca 0.47 -0.29 -0.02 0.00 -1.26 0.00 0.00 59.98 58.88 1x3a h ARG 83 Cb 0.70 -0.10 0.00 0.00 -1.65 0.00 0.00 29.97 28.93 1x3a h ARG 83 CO -0.39 0.96 -0.16 0.28 0.56 0.00 0.00 179.97 181.22 1x3a h VAL 84 N 0.89 0.69 -0.89 2.04 2.07 0.07 -3.02 116.25 118.09 1x3a h VAL 84 Ca 0.16 -0.31 0.24 0.00 0.82 0.00 0.00 66.70 67.61 1x3a h VAL 84 Cb 0.53 0.85 -0.16 0.00 -1.52 0.00 0.00 31.29 30.99 1x3a h VAL 84 CO 0.03 0.06 0.10 0.28 0.02 0.00 0.00 177.57 178.06 1x3a h SER 85 N -0.62 -0.27 -0.57 0.57 0.02 -1.10 0.45 113.55 112.03 1x3a h SER 85 Ca -0.05 0.23 0.06 0.00 -0.84 0.00 0.00 61.79 61.20 1x3a h SER 85 Cb 0.45 0.37 -0.05 0.00 0.14 0.00 0.00 62.40 63.31 1x3a h SER 85 CO 0.08 -0.24 0.27 -0.07 -1.14 0.00 0.00 176.83 175.72 1x3a h LEU 86 N 0.10 0.35 0.32 5.07 3.38 -1.47 -0.55 115.31 122.52 1x3a h LEU 86 Ca 0.54 0.04 -0.02 0.00 0.09 0.00 0.00 57.88 58.54 1x3a h LEU 86 Cb 1.08 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.82 1x3a h LEU 86 CO -0.76 0.23 -0.16 0.40 0.09 0.00 0.00 178.44 178.24 1x3a h ILE 87 N 0.50 0.00 -1.05 1.22 2.04 -0.09 -3.12 117.51 117.01 1x3a h ILE 87 Ca 0.26 -0.15 0.38 0.00 1.00 0.00 0.00 64.86 66.35 1x3a h ILE 87 Cb 0.22 0.00 -0.16 0.00 -0.74 0.00 0.00 36.82 36.14 1x3a h ILE 87 CO -0.21 0.00 0.60 0.11 0.00 0.00 0.00 178.15 178.65 1x3a h LYS 88 N -0.58 0.16 -0.40 2.37 1.57 -1.07 0.45 116.57 119.08 1x3a h LYS 88 Ca -0.04 -0.01 0.07 0.00 -1.87 0.00 0.00 60.65 58.80 1x3a h LYS 88 Cb 0.33 -0.04 -0.06 0.00 0.08 0.00 0.00 32.23 32.55 1x3a h LYS 88 CO 0.07 0.10 0.02 0.37 -0.57 0.00 0.00 179.45 179.45 1x3a h GLN 89 N 0.16 0.13 -0.88 3.15 5.75 -1.07 -1.87 115.11 120.48 1x3a h GLN 89 Ca 0.79 -0.01 0.30 0.00 -0.15 0.00 0.00 58.65 59.59 1x3a h GLN 89 Cb 2.03 -0.03 -0.16 0.00 1.07 0.00 0.00 27.48 30.39 1x3a h GLN 89 CO -0.64 0.09 0.23 0.45 -2.65 0.00 0.00 178.83 176.31 1x3a n SER 90 N -5.17 0.09 -0.16 -0.69 2.88 0.16 0.83 113.62 111.56 1x3a n SER 90 Ca 0.03 1.49 -0.03 0.00 -1.33 0.00 0.00 58.87 59.02 1x3a n SER 90 Cb 0.20 -0.63 0.03 0.00 -0.75 0.00 0.00 64.21 63.07 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 1.77 0.24 0.00 -1.46 0.00 -1.43 -3.02 119.26 115.36 1x3a h ALA 91 Ca 0.64 0.19 -0.05 0.00 0.00 0.00 0.00 54.91 55.68 1x3a h ALA 91 Cb 1.52 0.48 -0.01 0.00 0.00 0.00 0.00 17.79 19.79 1x3a h ALA 91 CO -0.76 -0.50 -0.30 1.96 0.00 0.00 0.00 179.25 179.65 1x3a h GLN 92 N -0.06 0.00 -6.43 0.00 4.20 0.30 -3.45 115.11 109.66 1x3a h GLN 92 Ca 0.24 0.00 -0.53 0.00 0.06 0.00 0.00 58.65 58.42 1x3a h GLN 92 Cb 0.44 0.00 0.02 0.00 0.30 0.00 0.00 27.48 28.24 1x3a h GLN 92 CO -0.56 0.95 1.00 -1.17 -0.67 0.00 0.00 178.83 178.37 1x3a s LEU 93 N -8.15 4.36 0.11 1.46 2.96 0.99 -4.91 118.68 115.50 1x3a s LEU 93 Ca -0.20 2.46 -0.11 0.00 -0.22 0.00 0.00 54.13 56.05 1x3a s LEU 93 Cb -0.01 -3.56 -0.14 0.00 0.50 0.00 0.00 46.19 42.98 1x3a s LEU 93 CO 0.63 -0.88 1.30 0.74 -1.32 0.00 0.00 176.35 176.82 1x3a h THR 94 N 4.87 1.29 -2.94 3.68 2.02 -1.88 -3.41 112.91 116.54 1x3a h THR 94 Ca -0.42 -2.04 -0.06 0.00 0.77 0.00 0.00 66.41 64.65 1x3a h THR 94 Cb 1.20 2.06 -0.16 0.00 -1.74 0.00 0.00 68.15 69.52 1x3a h THR 94 CO 0.93 0.64 -0.00 -0.55 0.37 0.00 0.00 175.52 176.91 1x3a s SER 95 N -7.12 -0.38 -0.28 4.18 0.15 -1.26 -5.12 113.70 103.87 1x3a s SER 95 Ca -0.10 0.05 -0.32 0.00 0.70 0.00 0.00 55.95 56.29 1x3a s SER 95 Cb 0.09 0.48 0.18 0.00 -1.71 0.00 0.00 66.02 65.06 1x3a s SER 95 CO 0.90 -0.74 1.36 -0.83 1.20 0.00 0.00 173.24 175.13 1x3a s GLY 96 N -2.14 0.01 0.00 9.45 0.00 -1.26 -5.00 107.32 108.38 1x3a s GLY 96 Ca -0.04 2.57 0.12 0.00 0.00 0.00 0.00 44.72 47.37 1x3a s GLY 96 CO -0.04 0.97 1.17 -1.55 0.00 0.00 0.00 173.10 173.65 1x3a n PRO 97 N 0.36 0.49 -1.63 2.90 -0.04 -1.26 -4.86 135.00 130.95 1x3a n PRO 97 Ca 0.01 0.00 -0.64 0.00 -0.04 0.00 0.00 63.50 62.84 1x3a n PRO 97 Cb 0.58 -1.40 -0.09 0.00 -0.04 0.00 0.00 33.50 32.55 1x3a n PRO 97 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1x3a n SER 98 N -0.90 0.71 -0.32 3.54 3.41 -1.26 -4.75 113.62 114.04 1x3a n SER 98 Ca 0.09 1.17 0.20 0.00 -0.26 0.00 0.00 58.87 60.07 1x3a n SER 98 Cb 0.04 -0.89 0.39 0.00 -0.26 0.00 0.00 64.21 63.50 1x3a n SER 98 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1x3a h SER 99 N 4.15 0.01 0.00 4.04 4.64 -2.01 -3.54 113.55 120.85 1x3a h SER 99 Ca -0.46 0.24 0.00 0.00 -0.47 0.00 0.00 61.79 61.09 1x3a h SER 99 Cb 1.38 0.31 0.00 0.00 -0.31 0.00 0.00 62.40 63.79 1x3a h SER 99 CO 0.84 -0.28 0.00 0.61 -0.87 0.00 0.00 176.83 177.13