#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 -0.25 0.04 1.61 0.01 -1.26 -5.18 113.70 108.67 1x3a s SER 2 Ca 0.00 -0.36 0.03 0.00 1.31 0.00 0.00 55.95 56.93 1x3a s SER 2 Cb 0.00 0.51 -0.02 0.00 0.21 0.00 0.00 66.02 66.72 1x3a s SER 2 CO 0.00 -0.91 -0.10 -0.55 0.41 0.00 0.00 173.24 172.09 1x3a s SER 3 N -2.82 1.11 -0.08 2.44 0.15 -1.26 -5.16 113.70 108.08 1x3a s SER 3 Ca 0.05 -0.47 -0.30 0.00 0.70 0.00 0.00 55.95 55.93 1x3a s SER 3 Cb 0.01 -0.02 0.12 0.00 -1.71 0.00 0.00 66.02 64.41 1x3a s SER 3 CO -0.09 -0.09 0.98 -0.83 1.20 0.00 0.00 173.24 174.41 1x3a s GLY 4 N -1.28 -0.38 -0.10 9.45 0.00 -1.26 -5.18 107.32 108.56 1x3a s GLY 4 Ca -0.05 1.38 -0.30 0.00 0.00 0.00 0.00 44.72 45.75 1x3a s GLY 4 CO 0.01 0.54 0.89 -1.35 0.00 0.00 0.00 173.10 173.18 1x3a s SER 5 N -2.11 -0.45 0.09 1.64 1.04 -1.26 -5.06 113.70 107.60 1x3a s SER 5 Ca 0.04 0.42 -0.19 0.00 0.48 0.00 0.00 55.95 56.70 1x3a s SER 5 Cb -0.01 0.38 -0.08 0.00 0.10 0.00 0.00 66.02 66.42 1x3a s SER 5 CO -0.06 -0.47 1.56 0.77 0.98 0.00 0.00 173.24 176.03 1x3a h SER 6 N 2.58 0.38 0.00 7.02 4.64 -2.08 -3.49 113.55 122.59 1x3a h SER 6 Ca -0.22 -0.25 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 1x3a h SER 6 Cb 1.17 -0.10 0.00 0.00 -0.31 0.00 0.00 62.40 63.16 1x3a h SER 6 CO 0.33 0.54 0.00 0.61 -0.87 0.00 0.00 176.83 177.44 1x3a n GLY 7 N -0.47 2.51 3.36 -0.77 0.00 -1.26 -5.16 105.19 103.40 1x3a n GLY 7 Ca -0.03 -1.45 -0.14 0.00 0.00 0.00 0.00 46.02 44.40 1x3a n GLY 7 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1x3a s THR 8 N -0.45 0.00 0.96 2.61 -1.32 -1.26 -5.15 115.64 111.03 1x3a s THR 8 Ca 0.00 -1.80 -0.13 0.00 -1.21 0.00 0.00 61.69 58.55 1x3a s THR 8 Cb 0.00 -2.49 0.07 0.00 -1.51 0.00 0.00 72.50 68.57 1x3a s THR 8 CO 0.00 0.00 0.55 -0.46 -2.21 0.00 0.00 174.62 172.50 1x3a n ASN 9 N -0.87 -1.60 -2.08 8.08 0.23 -1.26 -4.87 115.26 112.89 1x3a n ASN 9 Ca 0.02 0.31 -0.24 0.00 -0.53 0.00 0.00 54.58 54.14 1x3a n ASN 9 Cb 0.63 -1.25 0.05 0.00 -2.08 0.00 0.00 39.78 37.14 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -0.93 0.00 0.00 177.26 176.80 1x3a n ASP 10 N -2.03 6.97 -0.50 0.53 9.92 -1.26 -4.70 116.55 125.48 1x3a n ASP 10 Ca 0.07 -3.36 0.39 0.00 -0.53 0.00 0.00 54.79 51.36 1x3a n ASP 10 Cb 0.54 -1.03 0.61 0.00 -0.64 0.00 0.00 41.12 40.60 1x3a n ASP 10 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 1x3a n GLU 11 N -0.15 -0.01 0.07 -1.24 0.28 -1.26 0.47 120.64 118.81 1x3a n GLU 11 Ca 0.43 0.87 -0.13 0.00 -0.16 0.00 0.00 57.16 58.17 1x3a n GLU 11 Cb 0.61 -1.93 -0.07 0.00 1.43 0.00 0.00 31.44 31.48 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 -0.55 -0.12 3.44 4.81 -2.00 -2.49 114.58 117.66 1x3a h GLU 12 Ca 0.72 0.04 -0.04 0.00 -0.13 0.00 0.00 59.36 59.95 1x3a h GLU 12 Cb 2.74 0.12 -0.00 0.00 0.63 0.00 0.00 28.75 32.24 1x3a h GLU 12 CO -0.10 -0.37 -0.07 0.00 -0.73 0.00 0.00 179.01 177.74 1x3a h THR 13 N -0.57 1.32 -0.86 0.32 1.03 -0.39 -3.21 112.91 110.56 1x3a h THR 13 Ca 0.04 -1.12 0.19 0.00 -0.01 0.00 0.00 66.41 65.51 1x3a h THR 13 Cb 0.64 1.80 -0.16 0.00 -1.07 0.00 0.00 68.15 69.36 1x3a h THR 13 CO -0.29 0.32 -0.16 -0.38 -0.01 0.00 0.00 175.52 175.01 1x3a n ILE 14 N -4.67 -0.36 -0.14 0.00 -0.00 -1.05 0.23 119.36 113.37 1x3a n ILE 14 Ca -0.06 1.95 -0.03 0.00 -0.00 0.00 0.00 62.75 64.61 1x3a n ILE 14 Cb 0.29 -2.73 0.19 0.00 -0.00 0.00 0.00 39.64 37.39 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 0.85 -0.91 0.38 4.15 -1.45 -2.40 115.11 115.73 1x3a h GLN 15 Ca 0.44 -0.17 0.05 0.00 0.77 0.00 0.00 58.65 59.74 1x3a h GLN 15 Cb 0.74 -0.13 -0.06 0.00 0.21 0.00 0.00 27.48 28.24 1x3a h GLN 15 CO -0.87 0.75 0.58 1.96 -1.93 0.00 0.00 178.83 179.33 1x3a h GLN 16 N 0.83 1.06 0.18 1.69 1.08 0.30 -1.12 115.11 119.12 1x3a h GLN 16 Ca 0.18 -0.06 -0.01 0.00 -1.45 0.00 0.00 58.65 57.31 1x3a h GLN 16 Cb 0.27 -0.24 0.00 0.00 -0.05 0.00 0.00 27.48 27.46 1x3a h GLN 16 CO -0.01 0.70 -0.09 1.96 -0.95 0.00 0.00 178.83 180.45 1x3a h GLN 17 N 1.09 -0.23 -0.59 1.46 4.20 -0.98 -2.56 115.11 117.50 1x3a h GLN 17 Ca 0.38 0.02 0.12 0.00 0.06 0.00 0.00 58.65 59.23 1x3a h GLN 17 Cb 0.09 0.05 -0.10 0.00 0.30 0.00 0.00 27.48 27.83 1x3a h GLN 17 CO -0.15 0.15 0.03 0.82 -0.67 0.00 0.00 178.83 179.01 1x3a h ILE 18 N -0.68 0.55 -0.59 2.54 2.04 -1.23 0.82 117.51 120.95 1x3a h ILE 18 Ca -0.02 -0.05 -0.00 0.00 1.00 0.00 0.00 64.86 65.78 1x3a h ILE 18 Cb 0.49 0.39 -0.03 0.00 -0.74 0.00 0.00 36.82 36.93 1x3a h ILE 18 CO 0.04 0.03 0.36 -0.07 0.00 0.00 0.00 178.15 178.51 1x3a h LEU 19 N 0.15 0.69 -0.46 1.44 3.38 -1.24 -2.56 115.31 116.71 1x3a h LEU 19 Ca 0.31 -0.03 0.07 0.00 0.09 0.00 0.00 57.88 58.32 1x3a h LEU 19 Cb 0.48 -0.17 -0.06 0.00 0.09 0.00 0.00 40.66 41.00 1x3a h LEU 19 CO -0.48 0.52 0.10 0.00 0.09 0.00 0.00 178.44 178.67 1x3a h ALA 20 N 1.60 0.51 -0.94 1.53 0.00 -0.40 -1.20 119.26 120.36 1x3a h ALA 20 Ca 0.21 0.09 0.12 0.00 0.00 0.00 0.00 54.91 55.34 1x3a h ALA 20 Cb -0.05 0.11 -0.07 0.00 0.00 0.00 0.00 17.79 17.78 1x3a h ALA 20 CO -0.04 -0.30 0.60 -0.07 0.00 0.00 0.00 179.25 179.43 1x3a h LEU 21 N 0.24 0.80 -2.24 0.00 3.38 -1.21 0.21 115.31 116.49 1x3a h LEU 21 Ca 0.22 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.23 1x3a h LEU 21 Cb 0.28 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 40.91 1x3a h LEU 21 CO -0.29 0.43 0.11 0.28 0.09 0.00 0.00 178.44 179.06 1x3a h SER 22 N 0.86 0.00 -0.62 -0.43 0.02 -1.21 0.19 113.55 112.35 1x3a h SER 22 Ca 0.46 0.00 -0.22 0.00 -0.84 0.00 0.00 61.79 61.19 1x3a h SER 22 Cb 0.56 0.00 -0.13 0.00 0.14 0.00 0.00 62.40 62.96 1x3a h SER 22 CO -0.22 0.00 0.22 0.00 -1.14 0.00 0.00 176.83 175.68 1x3a n ALA 23 N -1.92 4.44 -3.52 3.77 0.00 0.73 -4.36 120.51 119.65 1x3a n ALA 23 Ca -0.02 -2.61 -0.12 0.00 0.00 0.00 0.00 53.44 50.69 1x3a n ALA 23 Cb 0.16 -1.09 -0.09 0.00 0.00 0.00 0.00 19.45 18.43 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 -1.55 -0.62 -0.05 0.00 -1.08 0.68 -5.04 116.67 109.00 1x3a s ASP 24 Ca 0.51 1.13 0.15 0.00 -0.52 0.00 0.00 52.55 53.82 1x3a s ASP 24 Cb 0.42 1.10 -0.22 0.00 -1.46 0.00 0.00 42.92 42.77 1x3a s ASP 24 CO 0.09 -0.20 0.59 2.29 0.52 0.00 0.00 175.17 178.46 1x3a n LYS 25 N 3.25 0.64 0.02 4.34 0.00 -1.26 -4.08 118.16 121.07 1x3a n LYS 25 Ca -0.16 0.22 0.21 0.00 -0.00 0.00 0.00 58.31 58.58 1x3a n LYS 25 Cb 0.56 -1.74 0.56 0.00 -0.00 0.00 0.00 35.03 34.41 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 0.14 -1.58 3.08 -1.96 0.58 114.38 114.64 1x3a h ARG 26 Ca -0.30 0.00 -0.36 0.00 0.07 0.00 0.00 59.98 59.39 1x3a h ARG 26 Cb 1.94 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.98 1x3a h ARG 26 CO 0.06 0.00 -1.93 -0.91 -1.07 0.00 0.00 179.97 176.13 1x3a h ASN 27 N 0.00 0.47 0.12 7.04 2.35 -1.90 -2.00 115.58 121.65 1x3a h ASN 27 Ca 0.28 -0.95 -0.07 0.00 -0.55 0.00 0.00 56.30 55.01 1x3a h ASN 27 Cb 1.88 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 40.09 1x3a h ASN 27 CO -0.00 1.84 -0.24 -0.26 -1.65 0.00 0.00 177.43 177.12 1x3a h PHE 28 N 0.07 0.24 0.08 1.19 0.04 -0.15 -3.10 116.94 115.31 1x3a h PHE 28 Ca -0.40 -0.04 -0.34 0.00 2.80 0.00 0.00 57.97 59.99 1x3a h PHE 28 Cb 2.05 -0.06 -0.03 0.00 2.20 0.00 0.00 35.95 40.11 1x3a h PHE 28 CO 0.09 0.45 -1.90 1.28 -0.60 0.00 0.00 178.31 177.63 1x3a n LEU 29 N -4.18 2.02 -4.73 1.54 4.77 0.26 -4.70 117.00 111.97 1x3a n LEU 29 Ca -0.01 0.28 -0.42 0.00 -0.03 0.00 0.00 56.01 55.83 1x3a n LEU 29 Cb 0.35 -0.67 -0.01 0.00 -2.33 0.00 0.00 43.42 40.76 1x3a n LEU 29 CO 0.39 0.69 1.08 -1.14 -1.33 0.00 0.00 177.39 177.09 1x3a n ARG 30 N -3.33 2.46 -4.91 3.23 3.00 -0.75 -5.01 116.66 111.35 1x3a n ARG 30 Ca -0.27 0.87 -0.30 0.00 -0.00 0.00 0.00 57.85 58.15 1x3a n ARG 30 Cb 1.05 -2.56 -0.14 0.00 0.00 0.00 0.00 32.46 30.81 1x3a n ARG 30 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.63 177.79 1x3a s ASP 31 N 0.03 3.32 0.97 6.15 1.47 -1.26 -4.80 116.67 122.55 1x3a s ASP 31 Ca 0.58 -0.53 -0.12 0.00 1.18 0.00 0.00 52.55 53.67 1x3a s ASP 31 Cb -0.53 -0.38 0.17 0.00 -0.34 0.00 0.00 42.92 41.84 1x3a s ASP 31 CO 0.58 0.27 1.09 -2.16 0.68 0.00 0.00 175.17 175.63 1x3a s PRO 32 N -1.18 0.65 1.16 2.11 0.04 -1.26 -5.05 135.00 131.47 1x3a s PRO 32 Ca 0.12 0.61 -0.18 0.00 0.04 0.00 0.00 61.00 61.59 1x3a s PRO 32 Cb -0.10 -1.76 0.27 0.00 0.04 0.00 0.00 34.50 32.95 1x3a s PRO 32 CO 0.02 -2.60 1.11 -1.25 0.04 0.00 0.00 177.00 174.32 1x3a s PRO 33 N -4.95 -0.86 -0.16 0.56 0.04 -1.26 -5.01 135.00 123.35 1x3a s PRO 33 Ca 0.65 0.06 0.09 0.00 0.04 0.00 0.00 61.00 61.84 1x3a s PRO 33 Cb -0.18 -1.63 -0.23 0.00 0.04 0.00 0.00 34.50 32.50 1x3a s PRO 33 CO 0.57 -3.50 0.20 0.00 0.04 0.00 0.00 177.00 174.31 1x3a n ALA 34 N -4.63 1.38 0.42 8.56 0.00 -1.26 -4.13 120.51 120.84 1x3a n ALA 34 Ca 0.11 -1.02 0.04 0.00 0.00 0.00 0.00 53.44 52.57 1x3a n ALA 34 Cb 0.59 -0.41 0.21 0.00 0.00 0.00 0.00 19.45 19.84 1x3a n ALA 34 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1x3a n GLY 35 N 1.86 -0.46 0.02 0.00 0.00 -1.26 -1.21 105.19 104.15 1x3a n GLY 35 Ca -0.32 -0.04 0.11 0.00 0.00 0.00 0.00 46.02 45.77 1x3a n GLY 35 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 1x3a n VAL 36 N -1.20 0.09 -3.98 1.61 3.14 -1.26 -4.98 118.33 111.75 1x3a n VAL 36 Ca 0.04 -0.28 -0.29 0.00 -2.96 0.00 0.00 64.34 60.85 1x3a n VAL 36 Cb 0.05 0.31 -0.05 0.00 -1.06 0.00 0.00 33.84 33.10 1x3a n VAL 36 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1x3a n GLN 37 N -1.98 -0.75 -1.89 1.45 6.02 -0.35 -4.68 117.38 115.20 1x3a n GLN 37 Ca 0.00 0.02 -0.23 0.00 -0.01 0.00 0.00 57.00 56.79 1x3a n GLN 37 Cb 0.46 -2.48 -0.08 0.00 1.02 0.00 0.00 30.24 29.16 1x3a n GLN 37 CO 0.00 0.00 0.00 0.12 -1.01 0.00 0.00 177.06 176.17 1x3a s PHE 38 N -4.01 1.65 -0.47 1.08 5.36 -1.26 -4.87 117.98 115.45 1x3a s PHE 38 Ca 0.14 1.15 -0.27 0.00 -0.96 0.00 0.00 56.93 56.99 1x3a s PHE 38 Cb -0.08 -3.76 -0.08 0.00 -0.34 0.00 0.00 43.02 38.76 1x3a s PHE 38 CO 0.79 -1.16 2.39 0.09 -1.46 0.00 0.00 175.22 175.88 1x3a n ASN 39 N 16.23 2.34 -4.46 6.13 4.13 -1.26 -4.92 115.26 133.45 1x3a n ASN 39 Ca 0.43 -0.29 -0.36 0.00 1.68 0.00 0.00 54.58 56.04 1x3a n ASN 39 Cb 0.46 -1.52 -0.12 0.00 -1.54 0.00 0.00 39.78 37.06 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 0.28 0.00 0.00 177.26 177.66 1x3a s PHE 40 N 11.09 3.09 -1.13 3.10 5.36 -1.26 -5.03 117.98 133.20 1x3a s PHE 40 Ca 1.02 -0.39 -0.07 0.00 -0.96 0.00 0.00 56.93 56.53 1x3a s PHE 40 Cb -0.31 -2.24 0.27 0.00 -0.34 0.00 0.00 43.02 40.40 1x3a s PHE 40 CO 0.30 -0.34 1.48 -0.25 -1.46 0.00 0.00 175.22 174.96 1x3a n ASP 41 N 4.88 5.94 -0.00 6.13 8.00 -1.26 -4.83 116.55 135.40 1x3a n ASP 41 Ca -0.16 -3.26 0.22 0.00 0.71 0.00 0.00 54.79 52.30 1x3a n ASP 41 Cb 0.51 -1.35 0.58 0.00 -0.02 0.00 0.00 41.12 40.85 1x3a n ASP 41 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 1x3a h PHE 42 N 5.84 0.00 -0.45 1.24 3.57 -1.95 0.79 116.94 125.98 1x3a h PHE 42 Ca 0.24 0.00 -0.12 0.00 3.53 0.00 0.00 57.97 61.62 1x3a h PHE 42 Cb 0.68 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.41 1x3a h PHE 42 CO 1.01 0.00 -0.18 -0.44 -2.23 0.00 0.00 178.31 176.47 1x3a h ASP 43 N 0.00 0.89 0.13 0.41 5.19 -1.99 1.90 116.42 122.96 1x3a h ASP 43 Ca 0.29 -0.31 0.00 0.00 -0.62 0.00 0.00 57.03 56.39 1x3a h ASP 43 Cb 1.88 -0.24 0.00 0.00 0.18 0.00 0.00 39.33 41.14 1x3a h ASP 43 CO -0.00 1.06 -0.47 0.00 -3.12 0.00 0.00 179.24 176.70 1x3a n GLN 44 N -4.12 0.79 0.00 3.56 6.02 0.26 -4.04 117.38 119.85 1x3a n GLN 44 Ca 0.01 -0.58 0.00 0.00 -0.01 0.00 0.00 57.00 56.42 1x3a n GLN 44 Cb 0.43 -1.49 0.00 0.00 1.02 0.00 0.00 30.24 30.20 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 -0.59 -0.22 0.40 -1.09 2.81 -0.08 -4.57 117.12 113.79 1x3a n MET 45 Ca 0.09 -0.48 -0.17 0.00 -1.81 0.00 0.00 57.70 55.33 1x3a n MET 45 Cb 0.39 -0.97 -0.08 0.00 -0.71 0.00 0.00 33.22 31.86 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 0.09 -0.97 -0.27 2.03 3.20 0.29 -2.85 116.97 118.49 1x3a h TYR 46 Ca 0.00 -0.02 -0.14 0.00 3.14 0.00 0.00 58.73 61.70 1x3a h TYR 46 Cb 0.02 0.32 -0.01 0.00 1.54 0.00 0.00 36.73 38.60 1x3a h TYR 46 CO 0.00 -0.59 -0.42 -1.00 -1.64 0.00 0.00 178.16 174.51 1x3a h PRO 47 N -1.21 0.67 0.00 1.82 0.13 -1.82 -2.85 132.00 128.73 1x3a h PRO 47 Ca -0.11 -0.35 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1x3a h PRO 47 Cb 0.81 0.01 0.00 0.00 0.13 0.00 0.00 31.00 31.96 1x3a h PRO 47 CO 0.18 0.96 0.00 0.28 -0.23 0.00 0.00 178.00 179.19 1x3a h VAL 48 N 0.54 0.00 0.02 1.56 2.07 -1.80 -0.52 116.25 118.12 1x3a h VAL 48 Ca 0.04 -0.00 -0.26 0.00 0.82 0.00 0.00 66.70 67.30 1x3a h VAL 48 Cb 0.95 0.69 -0.03 0.00 -1.52 0.00 0.00 31.29 31.38 1x3a h VAL 48 CO 0.09 0.00 -1.34 0.00 0.02 0.00 0.00 177.57 176.33 1x3a h ALA 49 N 2.00 0.47 -0.83 1.67 0.00 -1.25 -3.33 119.26 118.00 1x3a h ALA 49 Ca 0.00 -1.14 0.10 0.00 0.00 0.00 0.00 54.91 53.88 1x3a h ALA 49 Cb 0.01 0.15 -0.06 0.00 0.00 0.00 0.00 17.79 17.88 1x3a h ALA 49 CO 0.00 1.34 0.54 -0.07 0.00 0.00 0.00 179.25 181.06 1x3a h LEU 50 N 0.01 0.69 -0.82 0.00 -0.00 -1.15 -0.66 115.31 113.38 1x3a h LEU 50 Ca -0.15 0.02 -0.10 0.00 -0.00 0.00 0.00 57.88 57.65 1x3a h LEU 50 Cb 1.90 -0.12 -0.01 0.00 -0.00 0.00 0.00 40.66 42.43 1x3a h LEU 50 CO 0.12 0.40 -0.24 0.58 -0.00 0.00 0.00 178.44 179.30 1x3a h VAL 51 N 0.76 1.27 0.00 1.22 2.07 -1.66 -2.36 116.25 117.54 1x3a h VAL 51 Ca 0.39 -1.30 0.00 0.00 0.82 0.00 0.00 66.70 66.61 1x3a h VAL 51 Cb 0.48 1.29 0.00 0.00 -1.52 0.00 0.00 31.29 31.54 1x3a h VAL 51 CO -0.16 0.42 0.00 0.24 0.02 0.00 0.00 177.57 178.09 1x3a h MET 52 N 0.54 0.00 0.04 1.57 2.86 -1.25 -2.73 114.93 115.97 1x3a h MET 52 Ca 0.08 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.72 1x3a h MET 52 Cb 0.70 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.36 1x3a h MET 52 CO 0.05 0.00 -0.02 -0.07 1.06 0.00 0.00 176.91 177.93 1x3a h LEU 53 N 0.00 -0.05 -1.94 1.22 3.38 -1.24 -2.80 115.31 113.88 1x3a h LEU 53 Ca 0.00 0.00 0.24 0.00 0.09 0.00 0.00 57.88 58.21 1x3a h LEU 53 Cb 0.20 0.01 -0.04 0.00 0.09 0.00 0.00 40.66 40.93 1x3a h LEU 53 CO 0.00 0.33 0.61 0.06 0.09 0.00 0.00 178.44 179.52 1x3a h GLN 54 N -0.77 0.05 0.00 1.13 -0.00 -1.53 0.77 115.11 114.75 1x3a h GLN 54 Ca -0.01 -0.00 -0.03 0.00 -0.00 0.00 0.00 58.65 58.61 1x3a h GLN 54 Cb 0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 27.48 27.51 1x3a h GLN 54 CO 0.01 0.03 -0.14 1.05 -0.00 0.00 0.00 178.83 179.78 1x3a h GLU 55 N 0.05 0.00 -3.76 0.06 -0.00 -1.59 -3.42 114.58 105.92 1x3a h GLU 55 Ca 0.41 0.00 -0.54 0.00 -0.00 0.00 0.00 59.36 59.23 1x3a h GLU 55 Cb 1.56 0.00 -0.39 0.00 -0.00 0.00 0.00 28.75 29.92 1x3a h GLU 55 CO -0.03 0.14 -0.77 0.34 -0.00 0.00 0.00 179.01 178.69 1x3a s ASP 56 N -6.24 3.07 0.27 3.06 2.15 0.27 -5.00 116.67 114.25 1x3a s ASP 56 Ca 0.06 -0.87 0.06 0.00 0.43 0.00 0.00 52.55 52.22 1x3a s ASP 56 Cb 0.06 -0.73 0.35 0.00 -0.30 0.00 0.00 42.92 42.30 1x3a s ASP 56 CO 0.68 -0.28 1.63 1.05 -0.17 0.00 0.00 175.17 178.08 1x3a h GLU 57 N 8.18 0.21 -0.19 4.34 4.11 -1.82 -2.92 114.58 126.49 1x3a h GLU 57 Ca -0.17 -0.13 -0.02 0.00 0.07 0.00 0.00 59.36 59.11 1x3a h GLU 57 Cb 1.11 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.36 1x3a h GLU 57 CO 0.35 0.68 0.02 -0.07 0.07 0.00 0.00 179.01 180.07 1x3a h LEU 58 N 0.17 0.31 -0.36 3.06 3.38 -1.90 0.35 115.31 120.32 1x3a h LEU 58 Ca 0.00 -0.27 0.02 0.00 0.09 0.00 0.00 57.88 57.72 1x3a h LEU 58 Cb 0.97 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.61 1x3a h LEU 58 CO 0.08 0.50 0.19 0.25 0.09 0.00 0.00 178.44 179.55 1x3a h LEU 59 N 0.10 0.28 0.44 1.67 5.85 -1.75 -1.32 115.31 120.59 1x3a h LEU 59 Ca 0.06 0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.77 1x3a h LEU 59 Cb 0.33 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.32 1x3a h LEU 59 CO 0.01 0.21 -0.21 -1.28 -0.34 0.00 0.00 178.44 176.82 1x3a h SER 60 N 0.38 -0.50 -1.47 1.25 0.87 -1.46 0.15 113.55 112.78 1x3a h SER 60 Ca 0.15 0.02 0.44 0.00 -1.23 0.00 0.00 61.79 61.17 1x3a h SER 60 Cb 0.04 0.13 -0.09 0.00 -0.44 0.00 0.00 62.40 62.04 1x3a h SER 60 CO -0.09 -0.26 1.02 0.11 -0.53 0.00 0.00 176.83 177.07 1x3a h LYS 61 N -0.77 0.06 0.00 2.24 1.57 -0.94 -1.31 116.57 117.42 1x3a h LYS 61 Ca -0.06 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1x3a h LYS 61 Cb 0.45 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.74 1x3a h LYS 61 CO 0.10 0.04 -0.00 0.52 -0.57 0.00 0.00 179.45 179.54 1x3a h MET 62 N 0.07 0.00 -0.72 3.15 2.86 -1.12 -3.21 114.93 115.95 1x3a h MET 62 Ca 0.78 0.00 0.14 0.00 -2.06 0.00 0.00 59.70 58.56 1x3a h MET 62 Cb 2.79 0.00 -0.14 0.00 0.06 0.00 0.00 31.60 34.32 1x3a h MET 62 CO -0.19 0.00 -0.19 -2.13 1.06 0.00 0.00 176.91 175.47 1x3a n ARG 63 N -2.76 -0.07 -0.25 1.72 0.63 0.53 0.24 116.66 116.70 1x3a n ARG 63 Ca -0.00 1.12 -0.01 0.00 -0.92 0.00 0.00 57.85 58.04 1x3a n ARG 63 Cb 0.00 -1.67 0.10 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 0.75 -0.00 -0.14 3.57 -1.43 0.85 116.94 120.53 1x3a h PHE 64 Ca 0.34 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.86 1x3a h PHE 64 Cb 0.52 -0.23 0.00 0.00 2.79 0.00 0.00 35.95 39.03 1x3a h PHE 64 CO -0.56 0.37 -0.20 0.00 -2.23 0.00 0.00 178.31 175.69 1x3a n ALA 65 N -2.35 2.90 -0.45 2.41 0.00 0.67 -3.46 120.51 120.22 1x3a n ALA 65 Ca 0.09 -0.26 0.05 0.00 0.00 0.00 0.00 53.44 53.32 1x3a n ALA 65 Cb 0.17 -1.29 0.11 0.00 0.00 0.00 0.00 19.45 18.43 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 -1.23 2.60 -3.64 0.00 4.77 0.39 -4.65 117.00 115.24 1x3a n LEU 66 Ca 0.10 -2.42 -0.06 0.00 -0.03 0.00 0.00 56.01 53.60 1x3a n LEU 66 Cb 0.31 -0.24 -0.07 0.00 -2.33 0.00 0.00 43.42 41.09 1x3a n LEU 66 CO 0.28 0.63 0.54 -0.69 -1.33 0.00 0.00 177.39 176.83 1x3a s VAL 67 N -1.74 0.00 -2.00 4.08 1.01 0.28 -0.76 120.40 121.27 1x3a s VAL 67 Ca 0.20 0.00 0.13 0.00 0.00 0.00 0.00 61.98 62.31 1x3a s VAL 67 Cb 0.15 -1.00 0.38 0.00 0.00 0.00 0.00 36.38 35.91 1x3a s VAL 67 CO 0.06 0.00 1.23 -0.81 0.00 0.00 0.00 175.10 175.57 1x3a n PRO 68 N 3.63 0.49 -0.21 2.72 -0.04 -1.26 -4.49 135.00 135.84 1x3a n PRO 68 Ca -0.18 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.27 1x3a n PRO 68 Cb 0.58 -1.43 0.01 0.00 -0.04 0.00 0.00 33.50 32.62 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 -0.14 -0.01 0.54 0.00 -1.26 -3.11 118.16 113.25 1x3a n LYS 69 Ca 0.10 0.83 -0.01 0.00 0.00 0.00 0.00 58.31 59.23 1x3a n LYS 69 Cb 0.05 -1.23 -0.00 0.00 0.00 0.00 0.00 35.03 33.85 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 -4.78 0.16 -4.43 3.14 4.77 0.06 -5.01 117.00 110.92 1x3a n LEU 70 Ca 0.05 0.15 -0.22 0.00 -0.03 0.00 0.00 56.01 55.96 1x3a n LEU 70 Cb 0.21 -0.53 -0.09 0.00 -2.33 0.00 0.00 43.42 40.68 1x3a n LEU 70 CO -0.08 -0.49 -0.20 0.68 -1.33 0.00 0.00 177.39 175.98 1x3a s VAL 71 N -1.14 0.53 0.31 4.08 -7.23 -1.18 -4.99 120.40 110.78 1x3a s VAL 71 Ca -0.02 -2.00 -0.28 0.00 -1.81 0.00 0.00 61.98 57.87 1x3a s VAL 71 Cb 0.00 -2.46 -0.09 0.00 0.56 0.00 0.00 36.38 34.38 1x3a s VAL 71 CO 0.03 0.00 1.12 -0.54 -0.31 0.00 0.00 175.10 175.40 1x3a s LYS 72 N -3.75 4.51 0.25 4.82 1.02 -1.26 -4.08 119.74 121.25 1x3a s LYS 72 Ca 0.30 1.83 0.06 0.00 0.02 0.00 0.00 55.97 58.18 1x3a s LYS 72 Cb 0.04 -3.07 0.71 0.00 -0.52 0.00 0.00 37.83 34.99 1x3a s LYS 72 CO 0.16 0.09 1.19 -1.91 -0.92 0.00 0.00 175.35 173.96 1x3a n GLU 73 N 0.93 -0.06 0.31 1.68 2.13 -1.26 -0.25 120.64 124.12 1x3a n GLU 73 Ca 0.00 1.11 -0.12 0.00 0.66 0.00 0.00 57.16 58.81 1x3a n GLU 73 Cb 0.45 -1.82 -0.06 0.00 0.27 0.00 0.00 31.44 30.28 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 -0.76 -0.55 5.31 4.81 -1.99 -2.12 114.58 119.29 1x3a h GLU 74 Ca 0.51 0.05 0.11 0.00 -0.13 0.00 0.00 59.36 59.90 1x3a h GLU 74 Cb 1.17 0.17 -0.11 0.00 0.63 0.00 0.00 28.75 30.61 1x3a h GLU 74 CO -0.67 -0.51 -0.22 0.28 -0.73 0.00 0.00 179.01 177.16 1x3a h VAL 75 N -0.79 0.32 -0.90 0.32 2.07 -0.98 0.12 116.25 116.40 1x3a h VAL 75 Ca -0.08 0.00 0.20 0.00 0.82 0.00 0.00 66.70 67.64 1x3a h VAL 75 Cb 0.60 0.32 -0.11 0.00 -1.52 0.00 0.00 31.29 30.58 1x3a h VAL 75 CO 0.13 0.00 0.45 0.15 0.02 0.00 0.00 177.57 178.33 1x3a h PHE 76 N -0.09 0.77 0.00 1.57 3.04 -1.00 0.79 116.94 122.03 1x3a h PHE 76 Ca 0.25 0.04 0.00 0.00 3.98 0.00 0.00 57.97 62.24 1x3a h PHE 76 Cb 0.48 -0.20 0.00 0.00 2.56 0.00 0.00 35.95 38.79 1x3a h PHE 76 CO -0.52 0.07 0.00 -1.49 -2.02 0.00 0.00 178.31 174.35 1x3a h TRP 77 N 0.53 0.00 0.00 0.41 -0.00 -0.11 -2.19 115.95 114.59 1x3a h TRP 77 Ca 0.54 0.00 -0.00 0.00 -0.00 0.00 0.00 58.89 59.43 1x3a h TRP 77 Cb 0.93 0.00 -0.00 0.00 -0.00 0.00 0.00 29.16 30.09 1x3a h TRP 77 CO -0.09 0.00 -0.07 -0.09 -0.00 0.00 0.00 178.44 178.19 1x3a h ARG 78 N 0.00 0.00 -0.77 0.49 1.12 0.18 -3.14 114.38 112.26 1x3a h ARG 78 Ca 0.00 0.00 0.01 0.00 -1.11 0.00 0.00 59.98 58.88 1x3a h ARG 78 Cb 0.63 0.00 -0.04 0.00 -0.01 0.00 0.00 29.97 30.55 1x3a h ARG 78 CO 0.00 0.16 0.51 -2.95 -3.11 0.00 0.00 179.97 174.58 1x3a h ASN 79 N -1.00 0.87 0.20 -3.80 7.08 -1.11 -2.80 115.58 115.03 1x3a h ASN 79 Ca -0.01 -0.02 -0.01 0.00 -3.08 0.00 0.00 56.30 53.19 1x3a h ASN 79 Cb 0.21 -0.22 -0.01 0.00 -2.08 0.00 0.00 38.32 36.23 1x3a h ASN 79 CO -0.00 0.63 -0.21 0.22 -2.08 0.00 0.00 177.43 175.99 1x3a h TYR 80 N 1.03 -0.58 -0.93 4.14 3.20 -1.56 -2.84 116.97 119.44 1x3a h TYR 80 Ca 0.29 0.00 0.18 0.00 3.14 0.00 0.00 58.73 62.34 1x3a h TYR 80 Cb -0.10 0.23 -0.17 0.00 1.54 0.00 0.00 36.73 38.22 1x3a h TYR 80 CO -0.02 -0.28 -0.27 0.74 -1.64 0.00 0.00 178.16 176.69 1x3a h PHE 81 N -0.41 -0.63 -0.88 -3.82 0.04 -1.52 0.29 116.94 110.01 1x3a h PHE 81 Ca -0.03 0.09 0.18 0.00 2.80 0.00 0.00 57.97 61.01 1x3a h PHE 81 Cb 0.36 0.42 -0.17 0.00 2.20 0.00 0.00 35.95 38.76 1x3a h PHE 81 CO -0.15 -0.40 -0.22 -0.92 -0.60 0.00 0.00 178.31 176.02 1x3a h TYR 82 N -0.01 -0.48 0.00 -0.55 3.20 -1.26 1.39 116.97 119.26 1x3a h TYR 82 Ca 0.42 0.08 -0.07 0.00 3.14 0.00 0.00 58.73 62.30 1x3a h TYR 82 Cb 0.66 0.35 -0.01 0.00 1.54 0.00 0.00 36.73 39.27 1x3a h TYR 82 CO -0.75 -0.38 -0.35 0.00 -1.64 0.00 0.00 178.16 175.04 1x3a h ARG 83 N -0.00 0.00 0.00 1.82 2.47 -0.31 -2.53 114.38 115.83 1x3a h ARG 83 Ca 0.42 0.00 -0.15 0.00 -1.26 0.00 0.00 59.98 58.99 1x3a h ARG 83 Cb 0.64 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 28.94 1x3a h ARG 83 CO -0.91 0.35 -0.72 0.28 0.56 0.00 0.00 179.97 179.53 1x3a h VAL 84 N 0.00 1.40 -0.01 2.04 2.07 0.24 -3.12 116.25 118.87 1x3a h VAL 84 Ca -0.00 -2.57 -0.15 0.00 0.82 0.00 0.00 66.70 64.79 1x3a h VAL 84 Cb 0.73 2.43 0.01 0.00 -1.52 0.00 0.00 31.29 32.94 1x3a h VAL 84 CO 0.05 0.71 -0.60 0.28 0.02 0.00 0.00 177.57 178.03 1x3a h SER 85 N 0.00 0.55 -0.84 0.57 0.02 0.22 -2.77 113.55 111.30 1x3a h SER 85 Ca -0.01 -0.74 0.06 0.00 -0.84 0.00 0.00 61.79 60.26 1x3a h SER 85 Cb 1.37 -0.17 -0.06 0.00 0.14 0.00 0.00 62.40 63.68 1x3a h SER 85 CO 0.09 1.22 0.52 -0.07 -1.14 0.00 0.00 176.83 177.45 1x3a h LEU 86 N -0.07 0.81 0.00 5.07 3.38 -1.52 0.12 115.31 123.10 1x3a h LEU 86 Ca -0.07 0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.92 1x3a h LEU 86 Cb 1.30 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.90 1x3a h LEU 86 CO 0.12 0.52 0.00 -0.38 0.09 0.00 0.00 178.44 178.79 1x3a n ILE 87 N -4.64 0.00 -0.40 1.22 5.41 -1.18 -0.88 119.36 118.89 1x3a n ILE 87 Ca 0.12 0.99 0.32 0.00 1.00 0.00 0.00 62.75 65.18 1x3a n ILE 87 Cb 0.18 -1.89 0.61 0.00 -0.71 0.00 0.00 39.64 37.82 1x3a n ILE 87 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 176.55 176.66 1x3a h LYS 88 N 0.00 0.18 -0.27 0.38 1.57 -1.53 0.60 116.57 117.50 1x3a h LYS 88 Ca 0.00 -0.01 -0.13 0.00 -1.87 0.00 0.00 60.65 58.64 1x3a h LYS 88 Cb 0.00 -0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.27 1x3a h LYS 88 CO 0.00 0.12 -0.33 0.37 -0.57 0.00 0.00 179.45 179.03 1x3a h GLN 89 N 0.18 0.71 -1.00 3.15 4.15 -0.78 -3.16 115.11 118.37 1x3a h GLN 89 Ca 0.74 -0.40 0.38 0.00 0.77 0.00 0.00 58.65 60.14 1x3a h GLN 89 Cb 2.22 0.03 -0.17 0.00 0.21 0.00 0.00 27.48 29.76 1x3a h GLN 89 CO -0.37 1.02 0.48 1.03 -1.93 0.00 0.00 178.83 179.05 1x3a h SER 90 N 0.45 0.25 -0.65 -0.69 0.87 0.22 0.35 113.55 114.35 1x3a h SER 90 Ca 0.04 0.25 0.13 0.00 -1.23 0.00 0.00 61.79 60.97 1x3a h SER 90 Cb 0.92 0.27 -0.12 0.00 -0.44 0.00 0.00 62.40 63.02 1x3a h SER 90 CO 0.08 -0.37 -0.20 0.00 -0.53 0.00 0.00 176.83 175.81 1x3a h ALA 91 N 1.97 0.34 -3.32 6.23 0.00 -1.53 -3.38 119.26 119.56 1x3a h ALA 91 Ca 0.79 0.24 -0.61 0.00 0.00 0.00 0.00 54.91 55.33 1x3a h ALA 91 Cb 2.00 0.56 -0.34 0.00 0.00 0.00 0.00 17.79 20.02 1x3a h ALA 91 CO -0.76 -0.47 -0.85 1.14 0.00 0.00 0.00 179.25 178.31 1x3a s GLN 92 N -6.19 2.45 -0.59 0.00 -2.07 0.12 -4.97 119.66 108.42 1x3a s GLN 92 Ca -0.14 -0.66 -0.10 0.00 -1.82 0.00 0.00 55.36 52.63 1x3a s GLN 92 Cb 0.19 -1.97 0.15 0.00 -1.09 0.00 0.00 33.01 30.29 1x3a s GLN 92 CO 0.73 0.04 0.48 -0.51 -1.32 0.00 0.00 175.29 174.71 1x3a s LEU 93 N 0.69 5.94 -0.15 2.60 1.43 -1.26 -4.82 118.68 123.11 1x3a s LEU 93 Ca -0.12 -2.23 -0.01 0.00 -1.03 0.00 0.00 54.13 50.73 1x3a s LEU 93 Cb -0.16 -2.06 -0.02 0.00 0.03 0.00 0.00 46.19 43.98 1x3a s LEU 93 CO 0.03 -0.64 -0.10 0.42 0.23 0.00 0.00 176.35 176.29 1x3a s THR 94 N 0.89 3.23 -0.20 5.49 -4.23 -1.26 -5.06 115.64 114.50 1x3a s THR 94 Ca 0.10 -0.59 -0.43 0.00 -1.18 0.00 0.00 61.69 59.60 1x3a s THR 94 Cb -0.22 -2.39 -0.20 0.00 1.34 0.00 0.00 72.50 71.03 1x3a s THR 94 CO -0.02 0.50 1.30 -0.24 -0.54 0.00 0.00 174.62 175.62 1x3a n SER 95 N 3.73 0.56 0.00 3.99 2.88 -1.26 -4.89 113.62 118.63 1x3a n SER 95 Ca -0.18 1.17 0.00 0.00 -1.33 0.00 0.00 58.87 58.53 1x3a n SER 95 Cb 0.52 -0.91 0.00 0.00 -0.75 0.00 0.00 64.21 63.07 1x3a n SER 95 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x3a n GLY 96 N 2.57 3.95 0.00 0.46 0.00 -1.26 -5.01 105.19 105.90 1x3a n GLY 96 Ca 0.24 -0.96 0.07 0.00 0.00 0.00 0.00 46.02 45.37 1x3a n GLY 96 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x3a n PRO 97 N 0.00 0.14 0.13 1.61 -0.04 -1.26 -2.75 135.00 132.83 1x3a n PRO 97 Ca 0.00 0.18 -0.24 0.00 -0.04 0.00 0.00 63.50 63.40 1x3a n PRO 97 Cb 0.00 -1.50 -0.16 0.00 -0.04 0.00 0.00 33.50 31.80 1x3a n PRO 97 CO 0.00 0.00 0.00 0.77 -0.04 0.00 0.00 175.50 176.23 1x3a h SER 98 N 0.00 0.80 -3.98 3.54 0.02 -1.94 -3.41 113.55 108.57 1x3a h SER 98 Ca 0.00 -0.92 -0.67 0.00 -0.84 0.00 0.00 61.79 59.35 1x3a h SER 98 Cb 0.17 -0.26 -0.37 0.00 0.14 0.00 0.00 62.40 62.08 1x3a h SER 98 CO 0.00 1.70 -0.53 -0.44 -1.14 0.00 0.00 176.83 176.42 1x3a s SER 99 N -7.51 4.92 0.00 3.07 0.01 -1.11 -5.13 113.70 107.95 1x3a s SER 99 Ca -0.10 -2.60 0.00 0.00 1.31 0.00 0.00 55.95 54.55 1x3a s SER 99 Cb 0.04 -1.75 0.00 0.00 0.21 0.00 0.00 66.02 64.51 1x3a s SER 99 CO 0.93 -0.37 0.00 0.61 0.41 0.00 0.00 173.24 174.82