#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 5.46 0.14 1.61 1.04 -1.26 -4.94 113.70 115.75 1x3a s SER 2 Ca 0.00 -3.52 -0.23 0.00 0.48 0.00 0.00 55.95 52.67 1x3a s SER 2 Cb 0.00 -1.82 0.01 0.00 0.10 0.00 0.00 66.02 64.31 1x3a s SER 2 CO 0.00 -0.20 1.63 0.28 0.98 0.00 0.00 173.24 175.92 1x3a h SER 3 N 6.12 -0.80 -3.18 7.02 0.02 -2.12 -3.48 113.55 117.13 1x3a h SER 3 Ca 0.10 0.14 0.00 0.00 -0.84 0.00 0.00 61.79 61.19 1x3a h SER 3 Cb 0.83 0.37 0.00 0.00 0.14 0.00 0.00 62.40 63.74 1x3a h SER 3 CO 0.78 -0.29 0.00 0.61 -1.14 0.00 0.00 176.83 176.79 1x3a n GLY 4 N -1.38 4.07 3.27 -3.77 0.00 -1.26 -5.16 105.19 100.95 1x3a n GLY 4 Ca -0.02 -1.39 -0.13 0.00 0.00 0.00 0.00 46.02 44.48 1x3a n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1x3a s SER 5 N 0.00 -0.31 -0.43 1.61 0.15 -1.26 -5.13 113.70 108.33 1x3a s SER 5 Ca 0.00 0.45 -0.06 0.00 0.70 0.00 0.00 55.95 57.03 1x3a s SER 5 Cb 0.00 0.55 0.10 0.00 -1.71 0.00 0.00 66.02 64.96 1x3a s SER 5 CO 0.00 -0.30 0.25 -0.44 1.20 0.00 0.00 173.24 173.96 1x3a s SER 6 N -0.56 5.47 0.00 5.45 0.01 -1.26 -4.77 113.70 118.04 1x3a s SER 6 Ca -0.07 -1.83 0.00 0.00 1.31 0.00 0.00 55.95 55.36 1x3a s SER 6 Cb -0.04 -1.92 0.00 0.00 0.21 0.00 0.00 66.02 64.27 1x3a s SER 6 CO 0.03 -0.58 0.00 0.61 0.41 0.00 0.00 173.24 173.71 1x3a n GLY 7 N 4.77 0.78 3.08 3.44 0.00 -1.26 -5.17 105.19 110.84 1x3a n GLY 7 Ca -0.06 -0.62 -0.10 0.00 0.00 0.00 0.00 46.02 45.23 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 -0.16 0.40 0.79 2.61 2.01 -1.26 -5.17 115.64 114.86 1x3a s THR 8 Ca 0.00 -1.46 -0.13 0.00 0.31 0.00 0.00 61.69 60.41 1x3a s THR 8 Cb 0.00 -1.05 0.19 0.00 0.01 0.00 0.00 72.50 71.65 1x3a s THR 8 CO 0.00 -0.70 0.90 0.59 -0.69 0.00 0.00 174.62 174.72 1x3a n ASN 9 N 0.74 -0.70 -1.74 3.53 3.02 -1.26 -4.94 115.26 113.92 1x3a n ASN 9 Ca -0.18 -1.20 -0.12 0.00 -0.03 0.00 0.00 54.58 53.05 1x3a n ASN 9 Cb 0.58 -0.74 0.14 0.00 -0.61 0.00 0.00 39.78 39.16 1x3a n ASN 9 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 1x3a n ASP 10 N -3.93 3.58 0.14 6.41 5.75 -1.26 -4.14 116.55 123.11 1x3a n ASP 10 Ca 0.12 -2.98 0.09 0.00 -0.01 0.00 0.00 54.79 52.01 1x3a n ASP 10 Cb 0.42 -0.71 0.05 0.00 -1.03 0.00 0.00 41.12 39.86 1x3a n ASP 10 CO 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 177.20 177.01 1x3a h GLU 11 N 0.96 0.00 -0.78 0.11 4.57 -1.99 -3.26 114.58 114.20 1x3a h GLU 11 Ca 0.35 0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 58.48 1x3a h GLU 11 Cb 2.10 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 30.66 1x3a h GLU 11 CO 0.66 0.12 0.31 0.93 -1.18 0.00 0.00 179.01 179.85 1x3a h GLU 12 N 0.00 1.16 -0.04 1.92 5.08 -1.98 -3.00 114.58 117.71 1x3a h GLU 12 Ca -0.02 -0.21 -0.22 0.00 -1.00 0.00 0.00 59.36 57.91 1x3a h GLU 12 Cb 1.14 -0.19 0.02 0.00 0.50 0.00 0.00 28.75 30.22 1x3a h GLU 12 CO 0.02 0.94 -0.84 0.00 -1.00 0.00 0.00 179.01 178.13 1x3a h THR 13 N 1.13 1.32 -0.74 1.13 1.03 -1.89 -3.31 112.91 111.58 1x3a h THR 13 Ca 0.26 -2.11 0.15 0.00 -0.01 0.00 0.00 66.41 64.70 1x3a h THR 13 Cb 0.21 2.33 -0.14 0.00 -1.07 0.00 0.00 68.15 69.48 1x3a h THR 13 CO -0.02 0.65 -0.18 -0.38 -0.01 0.00 0.00 175.52 175.57 1x3a n ILE 14 N -3.99 -0.31 -0.00 0.00 5.41 -1.13 0.13 119.36 119.46 1x3a n ILE 14 Ca -0.10 1.70 -0.11 0.00 1.00 0.00 0.00 62.75 65.24 1x3a n ILE 14 Cb 0.78 -2.36 -0.05 0.00 -0.71 0.00 0.00 39.64 37.30 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 0.13 -0.89 0.38 4.15 -1.65 -1.98 115.11 115.26 1x3a h GLN 15 Ca 0.36 -0.01 0.23 0.00 0.77 0.00 0.00 58.65 60.00 1x3a h GLN 15 Cb 0.55 -0.03 -0.14 0.00 0.21 0.00 0.00 27.48 28.07 1x3a h GLN 15 CO -0.77 0.11 0.30 1.96 -1.93 0.00 0.00 178.83 178.50 1x3a h GLN 16 N 0.11 0.26 0.07 1.69 1.08 0.99 -0.04 115.11 119.28 1x3a h GLN 16 Ca 0.03 -0.02 -0.00 0.00 -1.45 0.00 0.00 58.65 57.22 1x3a h GLN 16 Cb 0.01 -0.06 0.00 0.00 -0.05 0.00 0.00 27.48 27.38 1x3a h GLN 16 CO -0.01 0.17 -0.04 1.96 -0.95 0.00 0.00 178.83 179.97 1x3a h GLN 17 N 0.27 -0.10 -0.07 1.46 4.20 -1.04 -2.89 115.11 116.94 1x3a h GLN 17 Ca 0.56 0.01 0.02 0.00 0.06 0.00 0.00 58.65 59.30 1x3a h GLN 17 Cb 1.13 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 28.93 1x3a h GLN 17 CO -0.61 0.32 0.31 0.82 -0.67 0.00 0.00 178.83 178.99 1x3a h ILE 18 N -0.54 0.08 0.03 2.54 2.04 -0.38 0.14 117.51 121.43 1x3a h ILE 18 Ca -0.01 0.00 -0.25 0.00 1.00 0.00 0.00 64.86 65.60 1x3a h ILE 18 Cb 0.46 0.71 0.01 0.00 -0.74 0.00 0.00 36.82 37.26 1x3a h ILE 18 CO 0.02 0.00 -1.04 -0.07 0.00 0.00 0.00 178.15 177.06 1x3a h LEU 19 N 0.00 0.67 -0.53 1.44 3.38 -0.86 -3.30 115.31 116.10 1x3a h LEU 19 Ca 0.03 -0.56 0.11 0.00 0.09 0.00 0.00 57.88 57.55 1x3a h LEU 19 Cb 0.64 -0.21 -0.09 0.00 0.09 0.00 0.00 40.66 41.09 1x3a h LEU 19 CO -0.00 1.37 -0.04 0.00 0.09 0.00 0.00 178.44 179.86 1x3a h ALA 20 N 0.58 0.46 -1.27 1.53 0.00 -0.65 0.14 119.26 120.05 1x3a h ALA 20 Ca -0.11 0.18 0.37 0.00 0.00 0.00 0.00 54.91 55.34 1x3a h ALA 20 Cb 1.69 0.32 -0.07 0.00 0.00 0.00 0.00 17.79 19.73 1x3a h ALA 20 CO 0.19 -0.41 0.88 -0.07 0.00 0.00 0.00 179.25 179.85 1x3a h LEU 21 N 0.08 0.12 -0.82 0.00 3.38 -1.63 0.49 115.31 116.91 1x3a h LEU 21 Ca 0.27 0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.27 1x3a h LEU 21 Cb 0.42 0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.14 1x3a h LEU 21 CO -0.48 -0.00 0.50 0.28 0.09 0.00 0.00 178.44 178.82 1x3a h SER 22 N 0.09 0.99 -0.19 -0.43 0.02 -0.88 -1.73 113.55 111.42 1x3a h SER 22 Ca 0.65 -0.06 -0.09 0.00 -0.84 0.00 0.00 61.79 61.44 1x3a h SER 22 Cb 2.33 -0.25 -0.06 0.00 0.14 0.00 0.00 62.40 64.56 1x3a h SER 22 CO -0.11 0.76 0.12 0.00 -1.14 0.00 0.00 176.83 176.45 1x3a n ALA 23 N -2.35 3.09 -3.01 3.77 0.00 0.17 -4.69 120.51 117.49 1x3a n ALA 23 Ca 0.08 -0.57 -0.10 0.00 0.00 0.00 0.00 53.44 52.86 1x3a n ALA 23 Cb 0.05 -1.08 -0.05 0.00 0.00 0.00 0.00 19.45 18.37 1x3a n ALA 23 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1x3a s ASP 24 N 0.46 -0.12 0.00 0.00 -1.08 -0.65 -5.07 116.67 110.21 1x3a s ASP 24 Ca 0.11 -0.64 0.00 0.00 -0.52 0.00 0.00 52.55 51.51 1x3a s ASP 24 Cb 0.10 0.50 0.00 0.00 -1.46 0.00 0.00 42.92 42.06 1x3a s ASP 24 CO 0.02 -0.96 0.00 2.29 0.52 0.00 0.00 175.17 177.04 1x3a n LYS 25 N -0.27 2.21 0.03 4.34 0.00 -1.26 -4.67 118.16 118.54 1x3a n LYS 25 Ca -0.09 0.00 0.18 0.00 -0.00 0.00 0.00 58.31 58.39 1x3a n LYS 25 Cb 0.63 -0.87 0.37 0.00 -0.00 0.00 0.00 35.03 35.16 1x3a n LYS 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1x3a h ARG 26 N 0.00 0.00 0.13 -1.58 3.08 -1.97 1.36 114.38 115.40 1x3a h ARG 26 Ca 0.00 0.00 -0.35 0.00 0.07 0.00 0.00 59.98 59.70 1x3a h ARG 26 Cb 0.75 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.79 1x3a h ARG 26 CO 0.00 0.00 -1.88 -2.95 -1.07 0.00 0.00 179.97 174.07 1x3a h ASN 27 N 0.00 0.43 -0.24 7.04 7.08 -1.87 -2.01 115.58 126.01 1x3a h ASN 27 Ca 0.27 -0.83 -0.03 0.00 -3.08 0.00 0.00 56.30 52.63 1x3a h ASN 27 Cb 2.27 -0.14 -0.02 0.00 -2.08 0.00 0.00 38.32 38.35 1x3a h ASN 27 CO -0.00 1.73 0.05 -0.26 -2.08 0.00 0.00 177.43 176.88 1x3a h PHE 28 N 0.07 0.49 0.09 4.14 0.04 0.15 -3.13 116.94 118.79 1x3a h PHE 28 Ca -0.38 -0.03 -0.32 0.00 2.80 0.00 0.00 57.97 60.04 1x3a h PHE 28 Cb 2.05 -0.15 -0.02 0.00 2.20 0.00 0.00 35.95 40.03 1x3a h PHE 28 CO 0.08 0.45 -1.76 -0.07 -0.60 0.00 0.00 178.31 176.40 1x3a h LEU 29 N 0.47 0.31 -9.58 1.54 3.38 -1.41 -3.42 115.31 106.60 1x3a h LEU 29 Ca 0.11 -0.83 -0.52 0.00 0.09 0.00 0.00 57.88 56.73 1x3a h LEU 29 Cb 0.22 -0.10 0.05 0.00 0.09 0.00 0.00 40.66 40.92 1x3a h LEU 29 CO 0.00 1.75 1.06 -0.60 0.09 0.00 0.00 178.44 180.74 1x3a s ARG 30 N -2.50 4.13 0.17 1.13 6.06 -0.75 -5.00 118.95 122.19 1x3a s ARG 30 Ca -0.24 2.60 0.10 0.00 -2.50 0.00 0.00 55.73 55.69 1x3a s ARG 30 Cb 0.06 -3.34 -0.04 0.00 0.06 0.00 0.00 34.95 31.70 1x3a s ARG 30 CO 0.72 -0.80 -0.15 0.16 -2.50 0.00 0.00 175.30 172.73 1x3a s ASP 31 N 1.95 3.95 0.73 -2.12 -4.77 -1.26 -4.82 116.67 110.34 1x3a s ASP 31 Ca 0.78 -0.66 -0.12 0.00 -3.30 0.00 0.00 52.55 49.25 1x3a s ASP 31 Cb -0.48 -0.55 0.04 0.00 -1.09 0.00 0.00 42.92 40.83 1x3a s ASP 31 CO 0.34 0.12 1.10 -2.16 0.70 0.00 0.00 175.17 175.27 1x3a s PRO 32 N -2.66 2.45 1.21 2.11 0.04 -1.26 -5.05 135.00 131.84 1x3a s PRO 32 Ca 0.22 1.25 -0.20 0.00 0.04 0.00 0.00 61.00 62.32 1x3a s PRO 32 Cb -0.09 -1.92 0.29 0.00 0.04 0.00 0.00 34.50 32.83 1x3a s PRO 32 CO 0.13 -1.51 1.11 -1.25 0.04 0.00 0.00 177.00 175.52 1x3a s PRO 33 N -4.61 -1.32 -0.08 0.56 0.04 -1.26 -5.01 135.00 123.33 1x3a s PRO 33 Ca 0.63 -0.10 -0.19 0.00 0.04 0.00 0.00 61.00 61.39 1x3a s PRO 33 Cb -0.18 -1.59 -0.29 0.00 0.04 0.00 0.00 34.50 32.48 1x3a s PRO 33 CO 0.51 -3.77 0.72 0.00 0.04 0.00 0.00 177.00 174.50 1x3a h ALA 34 N -2.62 0.04 -0.85 8.56 0.00 -2.06 -3.35 119.26 118.97 1x3a h ALA 34 Ca -0.44 -0.90 0.21 0.00 0.00 0.00 0.00 54.91 53.78 1x3a h ALA 34 Cb 1.29 0.30 -0.15 0.00 0.00 0.00 0.00 17.79 19.23 1x3a h ALA 34 CO 0.33 0.61 0.00 0.78 0.00 0.00 0.00 179.25 180.97 1x3a h GLY 35 N -0.16 0.98 -3.28 0.00 0.00 -2.06 -3.40 103.07 95.16 1x3a h GLY 35 Ca -0.23 0.13 -0.53 0.00 0.00 0.00 0.00 47.33 46.70 1x3a h GLY 35 CO 0.10 -0.37 0.63 0.54 0.00 0.00 0.00 176.54 177.45 1x3a s VAL 36 N -6.09 2.39 -0.98 4.60 0.11 -1.26 -4.96 120.40 114.22 1x3a s VAL 36 Ca -0.13 0.34 -0.03 0.00 -2.93 0.00 0.00 61.98 59.22 1x3a s VAL 36 Cb 0.25 -3.19 0.28 0.00 -1.53 0.00 0.00 36.38 32.19 1x3a s VAL 36 CO 0.76 0.04 1.17 0.00 -3.33 0.00 0.00 175.10 173.74 1x3a n GLN 37 N -0.19 3.66 -2.64 1.54 10.64 -1.26 -4.95 117.38 124.18 1x3a n GLN 37 Ca 0.05 -4.55 -0.43 0.00 -1.83 0.00 0.00 57.00 50.24 1x3a n GLN 37 Cb 0.43 -2.46 0.00 0.00 -0.86 0.00 0.00 30.24 27.36 1x3a n GLN 37 CO 0.00 0.00 0.00 0.34 -1.83 0.00 0.00 177.06 175.57 1x3a n PHE 38 N 1.65 4.68 -1.16 2.61 7.35 -1.26 -4.90 117.46 126.43 1x3a n PHE 38 Ca 0.26 -2.97 -0.27 0.00 -0.76 0.00 0.00 57.45 53.71 1x3a n PHE 38 Cb 0.36 -2.52 -0.12 0.00 0.35 0.00 0.00 39.48 37.56 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 7.57 1.23 -4.64 -2.13 3.02 -1.26 -4.86 115.26 114.20 1x3a n ASN 39 Ca 0.46 -2.50 -0.35 0.00 -0.03 0.00 0.00 54.58 52.17 1x3a n ASN 39 Cb 0.45 -1.25 -0.10 0.00 -0.61 0.00 0.00 39.78 38.27 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 13.26 3.13 -0.36 3.10 2.19 -1.26 -5.08 117.98 132.95 1x3a s PHE 40 Ca 0.77 0.08 0.02 0.00 0.33 0.00 0.00 56.93 58.13 1x3a s PHE 40 Cb 0.03 -1.84 0.11 0.00 -1.31 0.00 0.00 43.02 40.01 1x3a s PHE 40 CO 0.25 0.34 0.10 -0.51 1.83 0.00 0.00 175.22 177.23 1x3a s ASP 41 N -0.53 4.41 0.54 6.13 1.11 -1.26 -4.96 116.67 122.11 1x3a s ASP 41 Ca 0.09 -2.13 0.27 0.00 0.18 0.00 0.00 52.55 50.97 1x3a s ASP 41 Cb -0.12 -1.35 1.49 0.00 1.07 0.00 0.00 42.92 44.01 1x3a s ASP 41 CO 0.02 -0.37 1.82 0.15 1.18 0.00 0.00 175.17 177.97 1x3a h PHE 42 N 7.57 0.00 0.01 4.23 3.57 -1.95 0.44 116.94 130.80 1x3a h PHE 42 Ca -0.07 0.00 -0.21 0.00 3.53 0.00 0.00 57.97 61.22 1x3a h PHE 42 Cb 1.00 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.73 1x3a h PHE 42 CO 0.44 0.00 -0.91 -0.44 -2.23 0.00 0.00 178.31 175.17 1x3a h ASP 43 N 0.00 0.33 0.10 0.41 5.19 -1.98 0.21 116.42 120.68 1x3a h ASP 43 Ca 0.00 -0.27 -0.05 0.00 -0.62 0.00 0.00 57.03 56.09 1x3a h ASP 43 Cb 0.44 -0.10 -0.01 0.00 0.18 0.00 0.00 39.33 39.84 1x3a h ASP 43 CO 0.00 1.08 -1.95 0.00 -3.12 0.00 0.00 179.24 175.25 1x3a n GLN 44 N -3.67 0.66 -0.05 3.56 6.02 0.74 -4.36 117.38 120.28 1x3a n GLN 44 Ca -0.05 -0.14 -0.09 0.00 -0.01 0.00 0.00 57.00 56.71 1x3a n GLN 44 Cb 0.82 -1.55 -0.15 0.00 1.02 0.00 0.00 30.24 30.39 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 0.65 -0.38 -1.09 2.81 0.12 -4.00 117.12 112.86 1x3a n MET 45 Ca -0.07 0.20 -0.08 0.00 -1.81 0.00 0.00 57.70 55.94 1x3a n MET 45 Cb 0.65 -1.71 -0.06 0.00 -0.71 0.00 0.00 33.22 31.39 1x3a n MET 45 CO 0.00 0.00 0.00 0.98 1.51 0.00 0.00 175.97 178.46 1x3a n TYR 46 N -2.96 -0.29 -0.07 2.03 9.36 0.72 -0.77 117.16 125.17 1x3a n TYR 46 Ca -0.22 1.15 -0.13 0.00 3.32 0.00 0.00 57.90 62.02 1x3a n TYR 46 Cb 1.09 -0.65 -0.06 0.00 -0.63 0.00 0.00 39.34 39.09 1x3a n TYR 46 CO 0.00 0.00 0.00 -1.00 0.22 0.00 0.00 176.86 176.08 1x3a h PRO 47 N 0.00 0.48 -0.22 2.98 0.13 -1.81 -3.00 132.00 130.56 1x3a h PRO 47 Ca 0.19 -0.25 0.06 0.00 -0.87 0.00 0.00 66.00 65.14 1x3a h PRO 47 Cb 0.43 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.56 1x3a h PRO 47 CO -0.88 0.82 0.45 0.28 -0.23 0.00 0.00 178.00 178.44 1x3a h VAL 48 N 0.15 0.16 0.17 1.56 2.07 -1.24 0.29 116.25 119.41 1x3a h VAL 48 Ca 0.03 0.00 -0.30 0.00 0.82 0.00 0.00 66.70 67.25 1x3a h VAL 48 Cb 0.73 0.59 0.01 0.00 -1.52 0.00 0.00 31.29 31.11 1x3a h VAL 48 CO 0.05 0.00 -1.37 0.00 0.02 0.00 0.00 177.57 176.27 1x3a h ALA 49 N 1.30 0.04 -1.03 1.67 0.00 -0.81 -3.31 119.26 117.12 1x3a h ALA 49 Ca 0.10 -0.92 0.29 0.00 0.00 0.00 0.00 54.91 54.38 1x3a h ALA 49 Cb 1.01 0.11 -0.13 0.00 0.00 0.00 0.00 17.79 18.78 1x3a h ALA 49 CO -0.00 0.91 0.62 -0.07 0.00 0.00 0.00 179.25 180.71 1x3a h LEU 50 N 0.10 0.55 -0.73 0.00 -0.00 -0.44 0.47 115.31 115.26 1x3a h LEU 50 Ca -0.19 0.14 -0.08 0.00 -0.00 0.00 0.00 57.88 57.75 1x3a h LEU 50 Cb 2.04 0.07 -0.02 0.00 -0.00 0.00 0.00 40.66 42.75 1x3a h LEU 50 CO 0.22 0.00 0.06 0.58 -0.00 0.00 0.00 178.44 179.31 1x3a h VAL 51 N 0.43 1.26 0.00 1.22 2.07 -1.64 -1.99 116.25 117.59 1x3a h VAL 51 Ca 0.68 -1.06 0.00 0.00 0.82 0.00 0.00 66.70 67.14 1x3a h VAL 51 Cb 1.51 0.72 0.00 0.00 -1.52 0.00 0.00 31.29 32.00 1x3a h VAL 51 CO -0.48 0.39 0.00 0.23 0.02 0.00 0.00 177.57 177.73 1x3a n MET 52 N -4.20 0.16 -0.06 1.57 2.81 0.16 -3.21 117.12 114.35 1x3a n MET 52 Ca 0.04 0.42 -0.05 0.00 -1.81 0.00 0.00 57.70 56.30 1x3a n MET 52 Cb 0.31 -1.83 -0.04 0.00 -0.71 0.00 0.00 33.22 30.95 1x3a n MET 52 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1x3a h LEU 53 N 0.00 0.00 -1.80 4.03 3.38 -0.68 -1.61 115.31 118.63 1x3a h LEU 53 Ca 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 57.72 1x3a h LEU 53 Cb 0.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.07 1x3a h LEU 53 CO 0.00 0.70 0.39 0.06 0.09 0.00 0.00 178.44 179.68 1x3a h GLN 54 N -1.00 0.00 0.05 1.13 3.07 -1.49 0.02 115.11 116.89 1x3a h GLN 54 Ca -0.02 0.00 -0.38 0.00 0.09 0.00 0.00 58.65 58.34 1x3a h GLN 54 Cb 0.36 0.00 -0.05 0.00 0.08 0.00 0.00 27.48 27.87 1x3a h GLN 54 CO -0.01 0.00 -2.23 -0.85 0.09 0.00 0.00 178.83 175.82 1x3a n GLU 55 N -2.84 0.69 -3.45 0.06 0.28 -1.20 -4.82 120.64 109.37 1x3a n GLU 55 Ca -0.02 0.22 -0.43 0.00 -0.16 0.00 0.00 57.16 56.77 1x3a n GLU 55 Cb 0.43 -1.61 -0.09 0.00 1.43 0.00 0.00 31.44 31.60 1x3a n GLU 55 CO 0.00 0.00 0.00 -0.51 -0.16 0.00 0.00 177.13 176.46 1x3a s ASP 56 N -6.80 6.09 -0.03 -1.84 1.01 -0.01 -4.96 116.67 110.13 1x3a s ASP 56 Ca -0.30 -1.04 -0.26 0.00 0.71 0.00 0.00 52.55 51.66 1x3a s ASP 56 Cb 0.08 -2.15 -0.20 0.00 1.01 0.00 0.00 42.92 41.66 1x3a s ASP 56 CO 0.67 -0.50 1.19 -0.08 0.21 0.00 0.00 175.17 176.66 1x3a h GLU 57 N 8.65 -0.04 -0.62 8.23 4.57 -1.88 -3.08 114.58 130.41 1x3a h GLU 57 Ca -0.27 0.00 0.07 0.00 -1.18 0.00 0.00 59.36 57.98 1x3a h GLU 57 Cb 1.12 0.01 -0.06 0.00 -0.16 0.00 0.00 28.75 29.65 1x3a h GLU 57 CO 0.77 0.47 0.29 -0.07 -1.18 0.00 0.00 179.01 179.30 1x3a h LEU 58 N -0.57 0.38 0.05 1.64 3.38 -1.92 -0.41 115.31 117.86 1x3a h LEU 58 Ca -0.00 0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.04 1x3a h LEU 58 Cb 0.53 -0.01 -0.05 0.00 0.09 0.00 0.00 40.66 41.22 1x3a h LEU 58 CO 0.01 0.24 -0.47 0.25 0.09 0.00 0.00 178.44 178.55 1x3a h LEU 59 N 0.53 -1.43 0.91 1.67 5.85 -1.83 0.21 115.31 121.22 1x3a h LEU 59 Ca 0.29 0.16 -0.04 0.00 0.84 0.00 0.00 57.88 59.13 1x3a h LEU 59 Cb 0.28 0.55 0.01 0.00 0.37 0.00 0.00 40.66 41.86 1x3a h LEU 59 CO -0.24 -0.51 -0.47 0.77 -0.34 0.00 0.00 178.44 177.66 1x3a h SER 60 N -0.66 -1.13 -0.92 1.25 4.64 -1.39 0.27 113.55 115.61 1x3a h SER 60 Ca 0.02 0.05 0.26 0.00 -0.47 0.00 0.00 61.79 61.65 1x3a h SER 60 Cb 0.71 0.30 -0.15 0.00 -0.31 0.00 0.00 62.40 62.94 1x3a h SER 60 CO -0.31 -0.77 0.23 0.11 -0.87 0.00 0.00 176.83 175.22 1x3a h LYS 61 N -1.26 0.14 0.14 4.77 1.57 -0.97 -0.59 116.57 120.37 1x3a h LYS 61 Ca -0.12 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.64 1x3a h LYS 61 Cb 0.98 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.26 1x3a h LYS 61 CO 0.19 0.10 -0.07 0.52 -0.57 0.00 0.00 179.45 179.62 1x3a h MET 62 N 0.15 -0.18 -0.71 3.15 2.86 -0.33 -2.98 114.93 116.88 1x3a h MET 62 Ca 0.60 0.01 0.11 0.00 -2.06 0.00 0.00 59.70 58.36 1x3a h MET 62 Cb 1.26 0.04 -0.12 0.00 0.06 0.00 0.00 31.60 32.85 1x3a h MET 62 CO -0.72 -0.12 -0.27 -2.13 1.06 0.00 0.00 176.91 174.73 1x3a n ARG 63 N -2.96 -0.16 -0.12 1.72 0.63 0.92 0.15 116.66 116.84 1x3a n ARG 63 Ca -0.02 1.10 -0.04 0.00 -0.92 0.00 0.00 57.85 57.96 1x3a n ARG 63 Cb 0.07 -1.63 0.03 0.00 0.45 0.00 0.00 32.46 31.38 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 -0.00 0.00 -0.14 3.04 -1.22 1.41 116.94 120.03 1x3a h PHE 64 Ca 0.26 0.03 0.00 0.00 3.98 0.00 0.00 57.97 62.24 1x3a h PHE 64 Cb 0.44 0.06 0.00 0.00 2.56 0.00 0.00 35.95 39.01 1x3a h PHE 64 CO -0.62 -0.07 0.00 0.00 -2.02 0.00 0.00 178.31 175.60 1x3a n ALA 65 N -2.55 2.05 -0.64 2.41 0.00 0.41 -2.77 120.51 119.42 1x3a n ALA 65 Ca 0.03 -0.05 0.06 0.00 0.00 0.00 0.00 53.44 53.48 1x3a n ALA 65 Cb 0.21 -1.39 0.13 0.00 0.00 0.00 0.00 19.45 18.40 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 -1.73 2.65 -3.64 0.00 4.77 0.27 -4.67 117.00 114.65 1x3a n LEU 66 Ca 0.05 -2.63 -0.07 0.00 -0.03 0.00 0.00 56.01 53.34 1x3a n LEU 66 Cb 0.30 -0.31 -0.07 0.00 -2.33 0.00 0.00 43.42 41.01 1x3a n LEU 66 CO 0.23 0.65 0.52 -0.69 -1.33 0.00 0.00 177.39 176.77 1x3a s VAL 67 N -2.10 0.00 -2.00 4.08 1.01 0.46 -1.09 120.40 120.76 1x3a s VAL 67 Ca 0.24 0.00 0.14 0.00 0.00 0.00 0.00 61.98 62.37 1x3a s VAL 67 Cb 0.19 -1.00 0.41 0.00 0.00 0.00 0.00 36.38 35.98 1x3a s VAL 67 CO 0.05 0.00 1.27 -0.81 0.00 0.00 0.00 175.10 175.62 1x3a n PRO 68 N 3.63 0.49 -0.08 2.72 -0.04 -1.26 -4.44 135.00 136.01 1x3a n PRO 68 Ca -0.18 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.26 1x3a n PRO 68 Cb 0.58 -1.46 -0.02 0.00 -0.04 0.00 0.00 33.50 32.56 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 -0.96 -0.09 -0.00 0.54 0.00 -1.26 -3.01 118.16 113.38 1x3a n LYS 69 Ca 0.11 0.49 -0.00 0.00 0.00 0.00 0.00 58.31 58.91 1x3a n LYS 69 Cb 0.05 -0.73 -0.00 0.00 0.00 0.00 0.00 35.03 34.35 1x3a n LYS 69 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 1x3a h LEU 70 N 0.00 0.00 -9.20 3.14 3.38 -1.39 -3.50 115.31 107.74 1x3a h LEU 70 Ca 0.03 0.00 -0.46 0.00 0.09 0.00 0.00 57.88 57.54 1x3a h LEU 70 Cb 0.08 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 40.69 1x3a h LEU 70 CO -0.19 0.05 -0.59 0.68 0.09 0.00 0.00 178.44 178.48 1x3a s VAL 71 N -1.07 0.95 0.47 1.22 -7.23 -1.16 -5.00 120.40 108.58 1x3a s VAL 71 Ca -0.01 -2.00 -0.20 0.00 -1.81 0.00 0.00 61.98 57.96 1x3a s VAL 71 Cb 0.00 -2.68 -0.09 0.00 0.56 0.00 0.00 36.38 34.17 1x3a s VAL 71 CO 0.01 0.00 1.01 -1.59 -0.31 0.00 0.00 175.10 174.22 1x3a s LYS 72 N -3.89 3.91 0.21 4.82 -2.85 -1.26 -4.10 119.74 116.58 1x3a s LYS 72 Ca 0.34 1.28 -0.20 0.00 -1.00 0.00 0.00 55.97 56.39 1x3a s LYS 72 Cb 0.07 -2.12 0.17 0.00 -2.06 0.00 0.00 37.83 33.89 1x3a s LYS 72 CO 0.15 -0.33 1.57 1.49 0.10 0.00 0.00 175.35 178.33 1x3a h GLU 73 N 1.60 -0.08 -0.18 1.78 4.81 -1.95 0.29 114.58 120.85 1x3a h GLU 73 Ca -0.49 0.01 0.02 0.00 -0.13 0.00 0.00 59.36 58.76 1x3a h GLU 73 Cb 1.21 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 30.57 1x3a h GLU 73 CO 0.60 -0.05 -0.21 1.49 -0.73 0.00 0.00 179.01 180.10 1x3a h GLU 74 N -0.09 -0.13 0.57 1.92 4.81 -1.96 -0.62 114.58 119.09 1x3a h GLU 74 Ca 0.28 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.50 1x3a h GLU 74 Cb 0.57 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.96 1x3a h GLU 74 CO -0.84 -0.09 -0.50 0.28 -0.73 0.00 0.00 179.01 177.13 1x3a h VAL 75 N -0.13 0.02 -0.75 0.32 2.07 -1.72 -1.51 116.25 114.55 1x3a h VAL 75 Ca 0.03 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.65 1x3a h VAL 75 Cb 0.22 0.02 -0.11 0.00 -1.52 0.00 0.00 31.29 29.89 1x3a h VAL 75 CO -0.24 0.00 -0.33 0.33 0.02 0.00 0.00 177.57 177.35 1x3a n PHE 76 N -5.58 -0.08 -0.28 1.57 -0.00 0.96 0.20 117.46 114.25 1x3a n PHE 76 Ca -0.13 0.93 -0.04 0.00 -0.00 0.00 0.00 57.45 58.21 1x3a n PHE 76 Cb 0.47 -0.72 0.11 0.00 -0.00 0.00 0.00 39.48 39.34 1x3a n PHE 76 CO 0.00 0.00 0.00 -1.49 -0.00 0.00 0.00 176.76 175.27 1x3a h TRP 77 N 0.00 1.16 -0.16 -5.13 -0.00 -0.90 -1.54 115.95 109.37 1x3a h TRP 77 Ca 0.22 -0.06 0.04 0.00 -0.00 0.00 0.00 58.89 59.09 1x3a h TRP 77 Cb 0.41 -0.36 -0.04 0.00 -0.00 0.00 0.00 29.16 29.17 1x3a h TRP 77 CO -0.69 0.85 -0.11 -0.09 -0.00 0.00 0.00 178.44 178.40 1x3a h ARG 78 N 1.14 -0.11 0.28 0.49 1.12 0.34 -1.63 114.38 116.00 1x3a h ARG 78 Ca 0.27 0.01 -0.01 0.00 -1.11 0.00 0.00 59.98 59.13 1x3a h ARG 78 Cb 0.15 0.02 0.00 0.00 -0.01 0.00 0.00 29.97 30.13 1x3a h ARG 78 CO -0.03 -0.07 -0.13 -0.91 -3.11 0.00 0.00 179.97 175.72 1x3a h ASN 79 N -0.11 -0.31 -0.73 -3.80 2.35 -0.87 -2.61 115.58 109.50 1x3a h ASN 79 Ca 0.10 0.01 0.09 0.00 -0.55 0.00 0.00 56.30 55.95 1x3a h ASN 79 Cb 0.25 0.08 -0.10 0.00 0.05 0.00 0.00 38.32 38.60 1x3a h ASN 79 CO -0.23 -0.16 -0.35 0.00 -1.65 0.00 0.00 177.43 175.04 1x3a n TYR 80 N -3.37 -0.13 -0.04 1.19 9.36 -0.60 0.85 117.16 124.42 1x3a n TYR 80 Ca -0.05 0.90 -0.08 0.00 3.32 0.00 0.00 57.90 61.99 1x3a n TYR 80 Cb 0.15 -0.68 -0.02 0.00 -0.63 0.00 0.00 39.34 38.16 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 -0.38 -0.65 2.98 0.04 -1.37 -1.57 116.94 115.99 1x3a h PHE 81 Ca 0.19 0.03 0.14 0.00 2.80 0.00 0.00 57.97 61.13 1x3a h PHE 81 Cb 0.37 0.20 -0.11 0.00 2.20 0.00 0.00 35.95 38.61 1x3a h PHE 81 CO -0.69 -0.22 -0.03 -0.92 -0.60 0.00 0.00 178.31 175.85 1x3a h TYR 82 N -0.15 -0.11 -0.86 -0.55 3.20 0.86 0.19 116.97 119.55 1x3a h TYR 82 Ca 0.12 0.05 -0.01 0.00 3.14 0.00 0.00 58.73 62.03 1x3a h TYR 82 Cb 0.33 0.15 -0.04 0.00 1.54 0.00 0.00 36.73 38.71 1x3a h TYR 82 CO -0.31 -0.21 0.49 0.00 -1.64 0.00 0.00 178.16 176.50 1x3a h ARG 83 N 0.09 1.18 0.61 1.82 2.47 -0.54 -3.01 114.38 116.99 1x3a h ARG 83 Ca 0.34 -0.12 -0.03 0.00 -1.26 0.00 0.00 59.98 58.91 1x3a h ARG 83 Cb 0.56 -0.24 0.01 0.00 -1.65 0.00 0.00 29.97 28.64 1x3a h ARG 83 CO -0.59 0.85 -0.29 0.28 0.56 0.00 0.00 179.97 180.78 1x3a h VAL 84 N 1.19 0.31 -0.99 2.04 2.07 0.21 -3.00 116.25 118.09 1x3a h VAL 84 Ca 0.31 -0.25 0.35 0.00 0.82 0.00 0.00 66.70 67.92 1x3a h VAL 84 Cb -0.01 0.39 -0.17 0.00 -1.52 0.00 0.00 31.29 29.98 1x3a h VAL 84 CO -0.05 0.03 0.39 -1.28 0.02 0.00 0.00 177.57 176.68 1x3a h SER 85 N -1.00 0.13 -0.33 0.57 0.87 -0.88 0.72 113.55 113.63 1x3a h SER 85 Ca -0.08 0.25 0.01 0.00 -1.23 0.00 0.00 61.79 60.74 1x3a h SER 85 Cb 0.67 0.30 -0.02 0.00 -0.44 0.00 0.00 62.40 62.91 1x3a h SER 85 CO 0.14 -0.35 0.20 -0.07 -0.53 0.00 0.00 176.83 176.22 1x3a h LEU 86 N 0.07 0.34 -0.13 2.23 3.38 -1.40 0.37 115.31 120.17 1x3a h LEU 86 Ca 0.75 -0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.71 1x3a h LEU 86 Cb 1.81 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 42.48 1x3a h LEU 86 CO -0.77 0.24 0.08 0.40 0.09 0.00 0.00 178.44 178.48 1x3a h ILE 87 N 0.41 1.08 -0.56 1.22 2.04 0.51 -2.19 117.51 120.03 1x3a h ILE 87 Ca 0.13 -0.23 -0.07 0.00 1.00 0.00 0.00 64.86 65.69 1x3a h ILE 87 Cb -0.02 0.99 -0.02 0.00 -0.74 0.00 0.00 36.82 37.03 1x3a h ILE 87 CO -0.05 0.08 0.07 0.11 0.00 0.00 0.00 178.15 178.36 1x3a h LYS 88 N 0.13 0.90 0.03 2.37 1.57 -1.04 -3.07 116.57 117.46 1x3a h LYS 88 Ca 0.05 -0.23 0.02 0.00 -1.87 0.00 0.00 60.65 58.62 1x3a h LYS 88 Cb 0.06 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.23 1x3a h LYS 88 CO -0.01 0.85 -0.13 0.37 -0.57 0.00 0.00 179.45 179.96 1x3a h GLN 89 N 0.85 -0.23 -0.87 3.15 4.15 0.01 -2.68 115.11 119.49 1x3a h GLN 89 Ca 0.17 0.02 0.18 0.00 0.77 0.00 0.00 58.65 59.79 1x3a h GLN 89 Cb 0.41 0.05 -0.16 0.00 0.21 0.00 0.00 27.48 27.98 1x3a h GLN 89 CO 0.01 -0.15 -0.20 0.45 -1.93 0.00 0.00 178.83 177.01 1x3a n SER 90 N -5.26 -0.30 -0.30 -0.69 2.88 -0.85 0.46 113.62 109.57 1x3a n SER 90 Ca -0.06 1.49 0.08 0.00 -1.33 0.00 0.00 58.87 59.05 1x3a n SER 90 Cb 0.18 -0.46 0.17 0.00 -0.75 0.00 0.00 64.21 63.36 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 -3.64 0.30 -2.71 -1.46 0.00 -1.01 -4.11 120.51 107.87 1x3a n ALA 91 Ca 0.14 0.92 -0.37 0.00 0.00 0.00 0.00 53.44 54.14 1x3a n ALA 91 Cb 0.45 -0.60 -0.07 0.00 0.00 0.00 0.00 19.45 19.23 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 -5.95 3.94 -0.51 0.00 -1.52 0.17 -4.99 119.66 110.81 1x3a s GLN 92 Ca -0.12 0.10 -0.02 0.00 -1.95 0.00 0.00 55.36 53.37 1x3a s GLN 92 Cb 0.24 -3.31 0.32 0.00 -0.22 0.00 0.00 33.01 30.04 1x3a s GLN 92 CO 0.66 0.51 2.08 1.28 -0.25 0.00 0.00 175.29 179.56 1x3a n LEU 93 N 2.68 7.08 -4.89 2.90 4.77 -1.26 -4.93 117.00 123.35 1x3a n LEU 93 Ca -0.15 -3.87 -0.31 0.00 -0.03 0.00 0.00 56.01 51.65 1x3a n LEU 93 Cb 0.53 -1.04 -0.05 0.00 -2.33 0.00 0.00 43.42 40.54 1x3a n LEU 93 CO 0.37 1.39 -0.17 0.28 -1.33 0.00 0.00 177.39 177.93 1x3a s THR 94 N -3.56 5.23 0.31 -5.08 -1.32 -1.26 -5.12 115.64 104.84 1x3a s THR 94 Ca 0.49 -0.44 0.05 0.00 -1.21 0.00 0.00 61.69 60.58 1x3a s THR 94 Cb 0.38 -3.53 -0.03 0.00 -1.51 0.00 0.00 72.50 67.81 1x3a s THR 94 CO -0.04 0.16 0.21 -0.94 -2.21 0.00 0.00 174.62 171.80 1x3a s SER 95 N -2.42 1.53 0.00 8.08 1.04 -1.26 -5.09 113.70 115.58 1x3a s SER 95 Ca 0.33 -1.64 0.00 0.00 0.48 0.00 0.00 55.95 55.12 1x3a s SER 95 Cb -0.13 0.48 0.00 0.00 0.10 0.00 0.00 66.02 66.47 1x3a s SER 95 CO 0.26 -0.97 0.00 0.61 0.98 0.00 0.00 173.24 174.12 1x3a n GLY 96 N -0.59 -1.82 3.66 7.32 0.00 -1.26 -5.13 105.19 107.36 1x3a n GLY 96 Ca 0.03 0.78 -0.42 0.00 0.00 0.00 0.00 46.02 46.41 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 4.18 -0.12 1.61 0.04 -1.26 -4.93 135.00 134.53 1x3a s PRO 97 Ca 0.00 2.00 -0.17 0.00 0.04 0.00 0.00 61.00 62.87 1x3a s PRO 97 Cb 0.00 -3.92 -0.15 0.00 0.04 0.00 0.00 34.50 30.47 1x3a s PRO 97 CO 0.00 -0.82 0.49 1.03 0.04 0.00 0.00 177.00 177.74 1x3a h SER 98 N 9.17 -0.02 -2.34 6.66 0.87 -2.05 -3.42 113.55 122.43 1x3a h SER 98 Ca -0.35 -0.55 -0.53 0.00 -1.23 0.00 0.00 61.79 59.13 1x3a h SER 98 Cb 1.15 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 63.07 1x3a h SER 98 CO 0.96 0.75 1.24 -0.55 -0.53 0.00 0.00 176.83 178.70 1x3a s SER 99 N -5.89 5.69 0.00 6.23 0.15 -1.26 -5.30 113.70 113.31 1x3a s SER 99 Ca -0.11 0.33 0.01 0.00 0.70 0.00 0.00 55.95 56.88 1x3a s SER 99 Cb -0.02 -2.54 0.01 0.00 -1.71 0.00 0.00 66.02 61.76 1x3a s SER 99 CO 0.41 -2.05 0.53 0.61 1.20 0.00 0.00 173.24 173.93