#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 5.52 -1.69 1.61 1.04 -1.26 -4.53 113.70 114.39 1x3a s SER 2 Ca 0.00 -0.37 -0.18 0.00 0.48 0.00 0.00 55.95 55.88 1x3a s SER 2 Cb 0.00 -1.12 0.18 0.00 0.10 0.00 0.00 66.02 65.17 1x3a s SER 2 CO 0.00 -0.32 0.44 -1.54 0.98 0.00 0.00 173.24 172.80 1x3a n SER 3 N -1.41 -1.17 0.00 7.02 3.41 -1.26 -4.89 113.62 115.32 1x3a n SER 3 Ca -0.02 -1.17 0.00 0.00 -0.26 0.00 0.00 58.87 57.42 1x3a n SER 3 Cb 0.59 -1.48 0.00 0.00 -0.26 0.00 0.00 64.21 63.06 1x3a n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x3a n GLY 4 N -1.32 0.90 3.61 5.00 0.00 -1.26 -4.98 105.19 107.15 1x3a n GLY 4 Ca 0.03 -0.62 -0.41 0.00 0.00 0.00 0.00 46.02 45.02 1x3a n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x3a s SER 5 N -1.00 6.48 -0.21 1.61 0.01 -1.26 -5.04 113.70 114.28 1x3a s SER 5 Ca 0.00 0.49 0.01 0.00 1.31 0.00 0.00 55.95 57.76 1x3a s SER 5 Cb 0.00 -2.31 0.05 0.00 0.21 0.00 0.00 66.02 63.97 1x3a s SER 5 CO 0.00 -0.38 -0.08 -0.55 0.41 0.00 0.00 173.24 172.63 1x3a s SER 6 N 1.58 3.61 -0.65 2.44 0.15 -1.26 -5.04 113.70 114.53 1x3a s SER 6 Ca 0.23 -1.02 0.04 0.00 0.70 0.00 0.00 55.95 55.91 1x3a s SER 6 Cb -0.15 -1.22 0.31 0.00 -1.71 0.00 0.00 66.02 63.25 1x3a s SER 6 CO 0.10 -0.18 0.99 0.61 1.20 0.00 0.00 173.24 175.96 1x3a n GLY 7 N 4.67 5.43 3.56 9.45 0.00 -1.26 -4.97 105.19 122.07 1x3a n GLY 7 Ca -0.14 -2.77 -0.33 0.00 0.00 0.00 0.00 46.02 42.79 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 -3.84 3.67 -1.75 2.61 2.01 -1.26 -4.10 115.64 112.98 1x3a s THR 8 Ca 0.45 -0.60 -0.21 0.00 0.31 0.00 0.00 61.69 61.63 1x3a s THR 8 Cb 0.23 -4.51 0.20 0.00 0.01 0.00 0.00 72.50 68.43 1x3a s THR 8 CO -0.09 -1.40 0.63 -0.46 -0.69 0.00 0.00 174.62 172.61 1x3a n ASN 9 N 11.65 -2.31 -4.20 3.53 6.94 -1.26 -0.73 115.26 128.88 1x3a n ASN 9 Ca 0.38 -1.09 -0.39 0.00 -0.02 0.00 0.00 54.58 53.46 1x3a n ASN 9 Cb 0.49 -1.96 -0.04 0.00 -2.36 0.00 0.00 39.78 35.90 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -1.03 0.00 0.00 177.26 176.70 1x3a n ASP 10 N -2.48 -1.59 0.00 0.53 8.00 -1.26 -4.83 116.55 114.93 1x3a n ASP 10 Ca 0.10 -1.29 -0.09 0.00 0.71 0.00 0.00 54.79 54.22 1x3a n ASP 10 Cb 0.47 -1.64 -0.14 0.00 -0.02 0.00 0.00 41.12 39.79 1x3a n ASP 10 CO 0.00 0.00 0.00 -0.08 -0.39 0.00 0.00 177.20 176.73 1x3a h GLU 11 N -2.23 0.01 -0.97 -1.24 4.57 -1.29 -3.30 114.58 110.13 1x3a h GLU 11 Ca -0.69 -0.03 0.20 0.00 -1.18 0.00 0.00 59.36 57.67 1x3a h GLU 11 Cb 1.40 0.01 -0.09 0.00 -0.16 0.00 0.00 28.75 29.91 1x3a h GLU 11 CO 0.61 0.66 0.61 1.49 -1.18 0.00 0.00 179.01 181.21 1x3a h GLU 12 N 0.00 0.59 0.08 1.92 4.81 -1.88 -1.51 114.58 118.59 1x3a h GLU 12 Ca -0.22 -0.04 -0.18 0.00 -0.13 0.00 0.00 59.36 58.80 1x3a h GLU 12 Cb 1.95 -0.13 0.02 0.00 0.63 0.00 0.00 28.75 31.22 1x3a h GLU 12 CO 0.10 0.39 -0.74 0.00 -0.73 0.00 0.00 179.01 178.03 1x3a h THR 13 N 0.61 1.47 -0.67 0.32 1.03 -1.96 -3.32 112.91 110.39 1x3a h THR 13 Ca 0.54 -2.33 0.25 0.00 -0.01 0.00 0.00 66.41 64.85 1x3a h THR 13 Cb 1.04 2.92 -0.12 0.00 -1.07 0.00 0.00 68.15 70.92 1x3a h THR 13 CO -0.29 0.67 0.25 -0.38 -0.01 0.00 0.00 175.52 175.75 1x3a n ILE 14 N -4.16 -0.28 -0.03 0.00 5.41 -0.57 0.23 119.36 119.95 1x3a n ILE 14 Ca -0.12 1.40 -0.15 0.00 1.00 0.00 0.00 62.75 64.88 1x3a n ILE 14 Cb 0.76 -2.20 -0.09 0.00 -0.71 0.00 0.00 39.64 37.40 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 0.39 -0.59 0.38 5.75 -1.64 -3.06 115.11 116.33 1x3a h GLN 15 Ca 0.52 -0.30 0.12 0.00 -0.15 0.00 0.00 58.65 58.83 1x3a h GLN 15 Cb 1.29 0.06 -0.11 0.00 1.07 0.00 0.00 27.48 29.78 1x3a h GLN 15 CO -0.56 0.94 -0.17 1.96 -2.65 0.00 0.00 178.83 178.35 1x3a h GLN 16 N -0.08 -0.03 0.78 1.69 1.08 0.27 -1.70 115.11 117.12 1x3a h GLN 16 Ca -0.02 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.15 1x3a h GLN 16 Cb 0.99 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 28.43 1x3a h GLN 16 CO 0.07 -0.02 -0.43 1.96 -0.95 0.00 0.00 178.83 179.47 1x3a h GLN 17 N -0.03 -1.07 -1.19 1.46 4.20 -1.42 -2.48 115.11 114.57 1x3a h GLN 17 Ca 0.28 0.07 0.41 0.00 0.06 0.00 0.00 58.65 59.48 1x3a h GLN 17 Cb 0.46 0.24 -0.14 0.00 0.30 0.00 0.00 27.48 28.34 1x3a h GLN 17 CO -0.62 -0.72 0.73 0.82 -0.67 0.00 0.00 178.83 178.37 1x3a h ILE 18 N -1.12 0.13 -0.35 2.54 2.04 -1.29 0.73 117.51 120.19 1x3a h ILE 18 Ca -0.10 -0.04 -0.03 0.00 1.00 0.00 0.00 64.86 65.69 1x3a h ILE 18 Cb 0.88 0.01 -0.02 0.00 -0.74 0.00 0.00 36.82 36.95 1x3a h ILE 18 CO 0.14 0.02 0.12 -0.07 0.00 0.00 0.00 178.15 178.36 1x3a h LEU 19 N 0.11 0.51 -0.94 1.44 3.38 -0.87 -3.00 115.31 115.94 1x3a h LEU 19 Ca 0.81 -0.19 0.23 0.00 0.09 0.00 0.00 57.88 58.82 1x3a h LEU 19 Cb 2.34 -0.13 -0.17 0.00 0.09 0.00 0.00 40.66 42.79 1x3a h LEU 19 CO -0.53 0.56 -0.03 0.00 0.09 0.00 0.00 178.44 178.53 1x3a h ALA 20 N 0.96 0.98 -1.00 1.53 0.00 0.70 0.87 119.26 123.31 1x3a h ALA 20 Ca 0.12 0.33 0.13 0.00 0.00 0.00 0.00 54.91 55.49 1x3a h ALA 20 Cb 0.23 0.59 -0.09 0.00 0.00 0.00 0.00 17.79 18.52 1x3a h ALA 20 CO -0.01 -0.50 0.63 -0.07 0.00 0.00 0.00 179.25 179.30 1x3a h LEU 21 N 0.03 0.90 -2.04 0.00 3.38 -1.52 0.16 115.31 116.22 1x3a h LEU 21 Ca 0.53 0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.55 1x3a h LEU 21 Cb 1.02 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 41.65 1x3a h LEU 21 CO -0.88 0.45 -0.05 0.28 0.09 0.00 0.00 178.44 178.32 1x3a h SER 22 N 0.95 0.00 -0.38 -0.43 0.02 0.69 -1.22 113.55 113.18 1x3a h SER 22 Ca 0.51 0.00 -0.16 0.00 -0.84 0.00 0.00 61.79 61.30 1x3a h SER 22 Cb 0.57 0.00 -0.10 0.00 0.14 0.00 0.00 62.40 63.02 1x3a h SER 22 CO -0.29 0.05 0.20 0.00 -1.14 0.00 0.00 176.83 175.66 1x3a n ALA 23 N -2.45 3.63 -3.32 3.77 0.00 0.57 -4.67 120.51 118.04 1x3a n ALA 23 Ca -0.03 -1.12 -0.13 0.00 0.00 0.00 0.00 53.44 52.16 1x3a n ALA 23 Cb 0.14 -1.15 -0.04 0.00 0.00 0.00 0.00 19.45 18.39 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 -0.08 -0.48 -0.03 0.00 2.15 -0.46 -5.06 116.67 112.72 1x3a s ASP 24 Ca 0.24 0.08 0.04 0.00 0.43 0.00 0.00 52.55 53.34 1x3a s ASP 24 Cb 0.20 0.53 -0.06 0.00 -0.30 0.00 0.00 42.92 43.29 1x3a s ASP 24 CO 0.05 -0.82 0.05 2.29 -0.17 0.00 0.00 175.17 176.57 1x3a n LYS 25 N 0.06 1.92 -0.26 4.34 0.00 -1.26 -4.60 118.16 118.35 1x3a n LYS 25 Ca -0.17 -0.02 0.27 0.00 -0.00 0.00 0.00 58.31 58.39 1x3a n LYS 25 Cb 0.62 -1.10 0.64 0.00 -0.00 0.00 0.00 35.03 35.19 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 0.16 0.01 -1.58 3.08 -1.97 0.19 114.38 114.27 1x3a h ARG 26 Ca -0.06 -0.01 -0.26 0.00 0.07 0.00 0.00 59.98 59.72 1x3a h ARG 26 Cb 0.79 -0.04 0.02 0.00 0.08 0.00 0.00 29.97 30.82 1x3a h ARG 26 CO 0.00 0.11 -1.03 -0.91 -1.07 0.00 0.00 179.97 177.07 1x3a h ASN 27 N 0.17 0.88 -0.10 7.04 2.35 -1.87 0.20 115.58 124.25 1x3a h ASN 27 Ca 0.51 -0.75 -0.02 0.00 -0.55 0.00 0.00 56.30 55.49 1x3a h ASN 27 Cb 1.69 -0.27 -0.01 0.00 0.05 0.00 0.00 38.32 39.78 1x3a h ASN 27 CO -0.11 1.52 0.02 -0.26 -1.65 0.00 0.00 177.43 176.95 1x3a h PHE 28 N 0.34 0.24 0.10 1.19 0.04 -0.93 -2.96 116.94 114.96 1x3a h PHE 28 Ca -0.13 -0.01 -0.36 0.00 2.80 0.00 0.00 57.97 60.27 1x3a h PHE 28 Cb 1.69 -0.08 -0.03 0.00 2.20 0.00 0.00 35.95 39.74 1x3a h PHE 28 CO 0.11 0.24 -2.02 1.28 -0.60 0.00 0.00 178.31 177.32 1x3a n LEU 29 N -4.41 2.47 -4.70 1.54 4.77 -0.58 -4.61 117.00 111.48 1x3a n LEU 29 Ca -0.00 0.20 -0.42 0.00 -0.03 0.00 0.00 56.01 55.75 1x3a n LEU 29 Cb 0.15 -0.96 -0.03 0.00 -2.33 0.00 0.00 43.42 40.26 1x3a n LEU 29 CO 0.36 0.82 1.17 -0.60 -1.33 0.00 0.00 177.39 177.80 1x3a s ARG 30 N -2.56 4.26 0.06 3.23 6.06 0.69 -5.01 118.95 125.69 1x3a s ARG 30 Ca -0.22 2.14 0.02 0.00 -2.50 0.00 0.00 55.73 55.18 1x3a s ARG 30 Cb 0.07 -3.43 -0.04 0.00 0.06 0.00 0.00 34.95 31.61 1x3a s ARG 30 CO 0.76 -0.58 0.09 -0.51 -2.50 0.00 0.00 175.30 172.57 1x3a s ASP 31 N 1.70 5.65 0.90 -2.12 1.11 -1.26 -4.80 116.67 117.85 1x3a s ASP 31 Ca 0.67 0.05 -0.12 0.00 0.18 0.00 0.00 52.55 53.34 1x3a s ASP 31 Cb -0.37 -1.56 0.13 0.00 1.07 0.00 0.00 42.92 42.19 1x3a s ASP 31 CO 0.30 0.19 1.09 -2.16 1.18 0.00 0.00 175.17 175.77 1x3a s PRO 32 N -2.29 1.19 1.25 8.23 0.04 -1.26 -5.05 135.00 137.12 1x3a s PRO 32 Ca 0.29 0.79 -0.21 0.00 0.04 0.00 0.00 61.00 61.91 1x3a s PRO 32 Cb -0.12 -1.80 0.31 0.00 0.04 0.00 0.00 34.50 32.93 1x3a s PRO 32 CO 0.21 -2.28 1.11 -1.25 0.04 0.00 0.00 177.00 174.84 1x3a s PRO 33 N -4.94 -1.65 -0.13 0.56 0.04 -1.26 -5.01 135.00 122.61 1x3a s PRO 33 Ca 0.64 -0.22 0.18 0.00 0.04 0.00 0.00 61.00 61.64 1x3a s PRO 33 Cb -0.18 -1.56 -0.25 0.00 0.04 0.00 0.00 34.50 32.55 1x3a s PRO 33 CO 0.57 -3.96 0.27 0.00 0.04 0.00 0.00 177.00 173.92 1x3a n ALA 34 N -4.91 1.73 0.13 8.56 0.00 -1.26 -4.30 120.51 120.45 1x3a n ALA 34 Ca 0.15 -1.08 0.03 0.00 0.00 0.00 0.00 53.44 52.55 1x3a n ALA 34 Cb 0.60 -0.42 0.41 0.00 0.00 0.00 0.00 19.45 20.04 1x3a n ALA 34 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1x3a h GLY 35 N 3.91 0.23 1.58 0.00 0.00 -2.03 -1.66 103.07 105.11 1x3a h GLY 35 Ca -0.40 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 46.79 1x3a h GLY 35 CO 0.03 0.13 0.00 1.55 0.00 0.00 0.00 176.54 178.25 1x3a n VAL 36 N -4.30 0.85 -3.99 4.60 3.14 -1.26 -4.84 118.33 112.53 1x3a n VAL 36 Ca -0.01 0.21 -0.26 0.00 -2.96 0.00 0.00 64.34 61.32 1x3a n VAL 36 Cb 0.25 -1.08 -0.07 0.00 -1.06 0.00 0.00 33.84 31.88 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 -1.29 -0.90 -2.43 1.45 3.00 -0.62 -4.80 117.38 111.78 1x3a n GLN 37 Ca 0.04 0.06 -0.43 0.00 -0.01 0.00 0.00 57.00 56.66 1x3a n GLN 37 Cb 0.07 -2.84 -0.02 0.00 0.00 0.00 0.00 30.24 27.44 1x3a n GLN 37 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.06 177.18 1x3a s PHE 38 N -4.11 2.82 -0.29 1.08 5.36 -1.26 -5.00 117.98 116.58 1x3a s PHE 38 Ca 0.03 0.99 -0.08 0.00 -0.96 0.00 0.00 56.93 56.91 1x3a s PHE 38 Cb -0.02 -3.60 -0.01 0.00 -0.34 0.00 0.00 43.02 39.06 1x3a s PHE 38 CO 0.82 -1.65 0.11 -0.80 -1.46 0.00 0.00 175.22 172.24 1x3a s ASN 39 N 2.16 5.35 0.05 6.13 -0.87 -1.26 -5.08 114.94 121.42 1x3a s ASN 39 Ca 0.55 -0.49 0.01 0.00 -1.57 0.00 0.00 52.86 51.36 1x3a s ASN 39 Cb -0.20 -1.95 -0.03 0.00 -0.02 0.00 0.00 41.25 39.05 1x3a s ASN 39 CO 0.16 -0.15 -0.06 0.12 -2.57 0.00 0.00 177.10 174.60 1x3a s PHE 40 N 1.59 0.58 -0.18 2.20 2.19 -1.26 -5.14 117.98 117.96 1x3a s PHE 40 Ca 0.05 -0.67 0.00 0.00 0.33 0.00 0.00 56.93 56.65 1x3a s PHE 40 Cb -0.17 -0.36 0.04 0.00 -1.31 0.00 0.00 43.02 41.22 1x3a s PHE 40 CO 0.05 -0.17 -0.11 -0.51 1.83 0.00 0.00 175.22 176.31 1x3a s ASP 41 N -2.01 3.06 -0.01 6.13 1.01 -1.26 -5.02 116.67 118.58 1x3a s ASP 41 Ca -0.05 -0.72 -0.24 0.00 0.71 0.00 0.00 52.55 52.25 1x3a s ASP 41 Cb -0.05 -1.16 -0.19 0.00 1.01 0.00 0.00 42.92 42.53 1x3a s ASP 41 CO -0.02 -0.12 1.29 0.15 0.21 0.00 0.00 175.17 176.67 1x3a h PHE 42 N 8.02 0.11 -1.01 4.23 3.57 -1.92 0.30 116.94 130.26 1x3a h PHE 42 Ca -0.31 -0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.20 1x3a h PHE 42 Cb 1.11 -0.02 -0.06 0.00 2.79 0.00 0.00 35.95 39.77 1x3a h PHE 42 CO 0.49 0.56 0.66 -0.44 -2.23 0.00 0.00 178.31 177.34 1x3a h ASP 43 N -0.36 1.10 0.01 0.41 5.19 -1.95 2.01 116.42 122.82 1x3a h ASP 43 Ca 0.01 -0.01 -0.11 0.00 -0.62 0.00 0.00 57.03 56.30 1x3a h ASP 43 Cb 0.54 -0.25 0.01 0.00 0.18 0.00 0.00 39.33 39.81 1x3a h ASP 43 CO 0.01 0.75 -0.44 1.56 -3.12 0.00 0.00 179.24 177.99 1x3a h GLN 44 N 1.27 0.28 -0.52 3.56 4.20 -1.98 -3.23 115.11 118.69 1x3a h GLN 44 Ca 0.40 -0.32 0.00 0.00 0.06 0.00 0.00 58.65 58.80 1x3a h GLN 44 Cb 0.01 0.09 0.00 0.00 0.30 0.00 0.00 27.48 27.89 1x3a h GLN 44 CO -0.13 1.03 0.00 -1.33 -0.67 0.00 0.00 178.83 177.73 1x3a n MET 45 N -4.35 2.28 0.17 1.46 2.81 0.11 -4.27 117.12 115.32 1x3a n MET 45 Ca -0.10 -1.48 -0.13 0.00 -1.81 0.00 0.00 57.70 54.18 1x3a n MET 45 Cb 0.60 -1.50 -0.08 0.00 -0.71 0.00 0.00 33.22 31.53 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 2.20 -0.41 -0.23 2.03 3.20 0.32 -2.63 116.97 121.46 1x3a h TYR 46 Ca 0.00 -0.01 -0.14 0.00 3.14 0.00 0.00 58.73 61.72 1x3a h TYR 46 Cb 0.77 0.14 -0.01 0.00 1.54 0.00 0.00 36.73 39.17 1x3a h TYR 46 CO 0.36 -0.08 -0.43 -1.00 -1.64 0.00 0.00 178.16 175.37 1x3a h PRO 47 N -0.79 0.55 -0.61 1.82 0.13 -1.78 -3.08 132.00 128.24 1x3a h PRO 47 Ca -0.05 -0.29 -0.01 0.00 -0.87 0.00 0.00 66.00 64.79 1x3a h PRO 47 Cb 0.52 0.01 -0.03 0.00 0.13 0.00 0.00 31.00 31.63 1x3a h PRO 47 CO 0.07 0.88 0.35 0.28 -0.23 0.00 0.00 178.00 179.36 1x3a h VAL 48 N 0.45 1.18 -0.43 1.56 2.07 -1.77 -2.58 116.25 116.72 1x3a h VAL 48 Ca 0.03 -0.41 -0.02 0.00 0.82 0.00 0.00 66.70 67.12 1x3a h VAL 48 Cb 0.93 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 31.02 1x3a h VAL 48 CO 0.08 0.19 0.18 0.00 0.02 0.00 0.00 177.57 178.04 1x3a h ALA 49 N 1.55 0.56 -1.02 1.67 0.00 -1.37 -2.78 119.26 117.87 1x3a h ALA 49 Ca 0.22 -0.13 0.38 0.00 0.00 0.00 0.00 54.91 55.37 1x3a h ALA 49 Cb -0.01 -0.17 -0.16 0.00 0.00 0.00 0.00 17.79 17.44 1x3a h ALA 49 CO -0.04 0.16 0.58 -0.07 0.00 0.00 0.00 179.25 179.87 1x3a h LEU 50 N 0.56 0.40 -1.12 0.00 3.38 -1.48 1.31 115.31 118.36 1x3a h LEU 50 Ca 0.15 0.22 -0.03 0.00 0.09 0.00 0.00 57.88 58.31 1x3a h LEU 50 Cb 0.17 0.20 -0.03 0.00 0.09 0.00 0.00 40.66 41.09 1x3a h LEU 50 CO -0.01 -0.29 0.29 0.58 0.09 0.00 0.00 178.44 179.09 1x3a h VAL 51 N 0.14 1.21 0.00 1.22 2.07 -1.57 -1.66 116.25 117.66 1x3a h VAL 51 Ca 0.80 -0.62 -0.04 0.00 0.82 0.00 0.00 66.70 67.66 1x3a h VAL 51 Cb 2.03 0.42 -0.01 0.00 -1.52 0.00 0.00 31.29 32.22 1x3a h VAL 51 CO -0.68 0.25 -0.20 0.24 0.02 0.00 0.00 177.57 177.21 1x3a h MET 52 N 0.90 0.00 0.53 1.57 2.86 0.16 -2.85 114.93 118.10 1x3a h MET 52 Ca 0.22 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.83 1x3a h MET 52 Cb 0.12 0.00 0.01 0.00 0.06 0.00 0.00 31.60 31.79 1x3a h MET 52 CO -0.03 0.20 -0.26 -0.07 1.06 0.00 0.00 176.91 177.82 1x3a h LEU 53 N 0.00 -0.61 -0.80 1.22 3.38 -0.83 -2.06 115.31 115.61 1x3a h LEU 53 Ca -0.00 0.02 0.15 0.00 0.09 0.00 0.00 57.88 58.14 1x3a h LEU 53 Cb 0.56 0.16 -0.10 0.00 0.09 0.00 0.00 40.66 41.37 1x3a h LEU 53 CO 0.03 -0.22 0.36 0.06 0.09 0.00 0.00 178.44 178.75 1x3a h GLN 54 N -1.15 0.49 0.17 1.13 3.07 -1.54 -1.80 115.11 115.50 1x3a h GLN 54 Ca -0.07 -0.03 -0.00 0.00 0.09 0.00 0.00 58.65 58.63 1x3a h GLN 54 Cb 0.55 -0.11 -0.00 0.00 0.08 0.00 0.00 27.48 28.00 1x3a h GLN 54 CO 0.12 0.33 -0.11 0.93 0.09 0.00 0.00 178.83 180.18 1x3a h GLU 55 N 0.51 -0.27 -4.82 0.06 5.08 -1.55 -3.39 114.58 110.18 1x3a h GLU 55 Ca 0.44 0.02 -0.67 0.00 -1.00 0.00 0.00 59.36 58.15 1x3a h GLU 55 Cb 0.67 0.06 -0.26 0.00 0.50 0.00 0.00 28.75 29.72 1x3a h GLU 55 CO -0.40 -0.18 -0.63 -0.51 -1.00 0.00 0.00 179.01 176.29 1x3a s ASP 56 N -4.95 5.08 0.11 1.42 1.01 -0.68 -4.98 116.67 113.69 1x3a s ASP 56 Ca -0.15 -0.67 -0.14 0.00 0.71 0.00 0.00 52.55 52.31 1x3a s ASP 56 Cb 0.06 -1.87 -0.07 0.00 1.01 0.00 0.00 42.92 42.04 1x3a s ASP 56 CO 0.65 -0.17 1.44 1.05 0.21 0.00 0.00 175.17 178.35 1x3a h GLU 57 N 8.22 0.76 -0.33 8.23 4.11 -1.77 -2.96 114.58 130.84 1x3a h GLU 57 Ca -0.32 -0.40 0.07 0.00 0.07 0.00 0.00 59.36 58.78 1x3a h GLU 57 Cb 1.13 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.38 1x3a h GLU 57 CO 0.60 1.02 0.23 -0.07 0.07 0.00 0.00 179.01 180.86 1x3a h LEU 58 N 0.53 0.10 0.57 3.06 3.38 -1.93 -0.89 115.31 120.13 1x3a h LEU 58 Ca 0.05 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 1x3a h LEU 58 Cb 0.88 -0.02 0.01 0.00 0.09 0.00 0.00 40.66 41.61 1x3a h LEU 58 CO 0.08 0.07 -0.27 0.25 0.09 0.00 0.00 178.44 178.65 1x3a h LEU 59 N 0.12 -0.65 0.29 1.67 5.85 -1.79 -2.61 115.31 118.19 1x3a h LEU 59 Ca 0.15 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 1x3a h LEU 59 Cb 0.45 0.17 -0.00 0.00 0.37 0.00 0.00 40.66 41.65 1x3a h LEU 59 CO -0.02 -0.25 -0.18 -1.28 -0.34 0.00 0.00 178.44 176.38 1x3a h SER 60 N -1.19 -0.45 -0.94 1.25 0.87 -1.41 0.10 113.55 111.79 1x3a h SER 60 Ca -0.08 0.02 0.28 0.00 -1.23 0.00 0.00 61.79 60.79 1x3a h SER 60 Cb 0.60 0.13 -0.17 0.00 -0.44 0.00 0.00 62.40 62.52 1x3a h SER 60 CO 0.13 -0.28 0.09 2.29 -0.53 0.00 0.00 176.83 178.54 1x3a n LYS 61 N -3.36 -0.07 0.32 2.24 2.85 -0.36 -0.84 118.16 118.94 1x3a n LYS 61 Ca -0.05 1.39 -0.13 0.00 -1.05 0.00 0.00 58.31 58.47 1x3a n LYS 61 Cb 0.18 -2.25 -0.06 0.00 -0.65 0.00 0.00 35.03 32.25 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 -0.82 -0.87 -1.58 2.86 -1.23 -2.49 114.93 110.80 1x3a h MET 62 Ca 0.61 0.06 0.09 0.00 -2.06 0.00 0.00 59.70 58.39 1x3a h MET 62 Cb 1.32 0.19 -0.11 0.00 0.06 0.00 0.00 31.60 33.05 1x3a h MET 62 CO -0.86 -0.55 -0.47 -2.13 1.06 0.00 0.00 176.91 173.97 1x3a n ARG 63 N -5.02 -0.34 -0.33 1.72 0.63 0.33 0.21 116.66 113.87 1x3a n ARG 63 Ca -0.11 1.32 0.04 0.00 -0.92 0.00 0.00 57.85 58.18 1x3a n ARG 63 Cb 0.34 -1.94 0.19 0.00 0.45 0.00 0.00 32.46 31.50 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 1.00 0.00 -0.14 3.57 -1.37 1.50 116.94 121.49 1x3a h PHE 64 Ca 0.18 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.71 1x3a h PHE 64 Cb 0.40 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 38.83 1x3a h PHE 64 CO -0.86 0.42 0.00 0.00 -2.23 0.00 0.00 178.31 175.64 1x3a n ALA 65 N -2.37 2.23 -0.57 2.41 0.00 0.34 -3.17 120.51 119.39 1x3a n ALA 65 Ca 0.16 -0.03 0.06 0.00 0.00 0.00 0.00 53.44 53.62 1x3a n ALA 65 Cb 0.29 -1.46 0.11 0.00 0.00 0.00 0.00 19.45 18.39 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 -2.13 2.50 -3.64 0.00 4.77 0.57 -4.68 117.00 114.39 1x3a n LEU 66 Ca 0.06 -2.56 -0.07 0.00 -0.03 0.00 0.00 56.01 53.41 1x3a n LEU 66 Cb 0.40 -0.27 -0.07 0.00 -2.33 0.00 0.00 43.42 41.15 1x3a n LEU 66 CO 0.29 0.63 0.53 -0.69 -1.33 0.00 0.00 177.39 176.82 1x3a s VAL 67 N -1.97 0.00 -2.00 4.08 1.01 0.48 -0.80 120.40 121.20 1x3a s VAL 67 Ca 0.21 0.00 0.13 0.00 0.00 0.00 0.00 61.98 62.32 1x3a s VAL 67 Cb 0.17 -1.00 0.36 0.00 0.00 0.00 0.00 36.38 35.91 1x3a s VAL 67 CO 0.04 0.00 1.19 -0.81 0.00 0.00 0.00 175.10 175.52 1x3a n PRO 68 N 3.57 0.49 -0.20 2.72 -0.04 -1.26 -4.34 135.00 135.94 1x3a n PRO 68 Ca -0.18 0.00 -0.00 0.00 -0.04 0.00 0.00 63.50 63.28 1x3a n PRO 68 Cb 0.58 -1.41 0.03 0.00 -0.04 0.00 0.00 33.50 32.65 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 -0.12 -0.01 0.54 0.00 -1.26 -3.11 118.16 113.30 1x3a n LYS 69 Ca 0.10 0.80 -0.01 0.00 0.00 0.00 0.00 58.31 59.20 1x3a n LYS 69 Cb 0.04 -1.19 -0.00 0.00 0.00 0.00 0.00 35.03 33.88 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 -4.77 0.20 -4.44 3.14 4.77 0.02 -5.02 117.00 110.90 1x3a n LEU 70 Ca 0.06 0.11 -0.23 0.00 -0.03 0.00 0.00 56.01 55.91 1x3a n LEU 70 Cb 0.21 -0.53 -0.08 0.00 -2.33 0.00 0.00 43.42 40.69 1x3a n LEU 70 CO -0.07 -0.48 -0.19 0.68 -1.33 0.00 0.00 177.39 176.00 1x3a s VAL 71 N -1.18 0.48 0.38 4.08 -7.23 -1.18 -5.00 120.40 110.75 1x3a s VAL 71 Ca -0.03 -2.00 -0.24 0.00 -1.81 0.00 0.00 61.98 57.90 1x3a s VAL 71 Cb 0.00 -2.43 -0.10 0.00 0.56 0.00 0.00 36.38 34.42 1x3a s VAL 71 CO 0.04 0.00 0.98 -1.59 -0.31 0.00 0.00 175.10 174.22 1x3a s LYS 72 N -3.70 4.34 0.30 4.82 0.00 -1.26 -4.08 119.74 120.16 1x3a s LYS 72 Ca 0.29 1.33 0.05 0.00 0.00 0.00 0.00 55.97 57.64 1x3a s LYS 72 Cb 0.03 -2.54 0.81 0.00 0.00 0.00 0.00 37.83 36.13 1x3a s LYS 72 CO 0.17 0.05 1.63 1.49 0.00 0.00 0.00 175.35 178.70 1x3a h GLU 73 N 2.59 0.17 0.05 1.78 4.81 -1.97 0.24 114.58 122.26 1x3a h GLU 73 Ca -0.48 -0.01 0.02 0.00 -0.13 0.00 0.00 59.36 58.76 1x3a h GLU 73 Cb 1.20 -0.04 -0.05 0.00 0.63 0.00 0.00 28.75 30.48 1x3a h GLU 73 CO 0.63 0.11 -0.48 1.49 -0.73 0.00 0.00 179.01 180.03 1x3a h GLU 74 N 0.18 -0.64 0.61 1.92 4.22 -1.98 -1.63 114.58 117.26 1x3a h GLU 74 Ca 0.60 0.04 -0.03 0.00 0.08 0.00 0.00 59.36 60.06 1x3a h GLU 74 Cb 1.28 0.15 0.01 0.00 0.50 0.00 0.00 28.75 30.68 1x3a h GLU 74 CO -0.70 -0.43 -0.29 0.28 -2.18 0.00 0.00 179.01 175.70 1x3a h VAL 75 N -0.66 0.10 -0.71 0.32 2.07 -1.45 -2.67 116.25 113.24 1x3a h VAL 75 Ca 0.02 -0.39 0.24 0.00 0.82 0.00 0.00 66.70 67.39 1x3a h VAL 75 Cb 0.71 0.15 -0.13 0.00 -1.52 0.00 0.00 31.29 30.50 1x3a h VAL 75 CO -0.31 0.02 0.17 0.33 0.02 0.00 0.00 177.57 177.80 1x3a n PHE 76 N -5.33 0.62 -0.03 1.57 -0.00 0.67 0.16 117.46 115.12 1x3a n PHE 76 Ca -0.11 0.85 -0.13 0.00 -0.00 0.00 0.00 57.45 58.06 1x3a n PHE 76 Cb 0.34 -1.14 -0.09 0.00 -0.00 0.00 0.00 39.48 38.59 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 0.17 -0.51 -5.13 -0.00 -1.27 -2.64 115.95 106.56 1x3a h TRP 77 Ca 0.51 -0.05 0.06 0.00 -0.00 0.00 0.00 58.89 59.40 1x3a h TRP 77 Cb 1.20 -0.03 -0.09 0.00 -0.00 0.00 0.00 29.16 30.23 1x3a h TRP 77 CO -0.21 0.62 -0.55 -0.09 -0.00 0.00 0.00 178.44 178.21 1x3a h ARG 78 N -0.33 -0.31 0.63 0.49 1.12 0.20 -0.03 114.38 116.14 1x3a h ARG 78 Ca 0.01 0.02 -0.03 0.00 -1.11 0.00 0.00 59.98 58.87 1x3a h ARG 78 Cb 0.60 0.07 -0.01 0.00 -0.01 0.00 0.00 29.97 30.62 1x3a h ARG 78 CO 0.02 -0.21 -0.44 -0.91 -3.11 0.00 0.00 179.97 175.32 1x3a h ASN 79 N -0.32 -1.14 -0.91 -3.80 2.35 -1.47 -1.83 115.58 108.45 1x3a h ASN 79 Ca 0.10 0.07 0.09 0.00 -0.55 0.00 0.00 56.30 56.01 1x3a h ASN 79 Cb 0.57 0.35 -0.11 0.00 0.05 0.00 0.00 38.32 39.17 1x3a h ASN 79 CO -0.66 -0.65 -0.53 0.00 -1.65 0.00 0.00 177.43 173.95 1x3a n TYR 80 N -5.17 -0.38 0.03 1.19 9.36 -0.98 -0.58 117.16 120.63 1x3a n TYR 80 Ca -0.12 1.14 -0.12 0.00 3.32 0.00 0.00 57.90 62.12 1x3a n TYR 80 Cb 0.43 -0.59 -0.05 0.00 -0.63 0.00 0.00 39.34 38.50 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 -0.99 -0.89 2.98 0.04 -0.93 -1.97 116.94 115.19 1x3a h PHE 81 Ca 0.16 0.04 0.14 0.00 2.80 0.00 0.00 57.97 61.10 1x3a h PHE 81 Cb 0.39 0.44 -0.15 0.00 2.20 0.00 0.00 35.95 38.83 1x3a h PHE 81 CO -0.93 -0.44 -0.37 -0.92 -0.60 0.00 0.00 178.31 175.05 1x3a h TYR 82 N -0.47 -1.04 -0.88 -0.55 3.20 0.04 0.63 116.97 117.90 1x3a h TYR 82 Ca 0.07 0.10 0.07 0.00 3.14 0.00 0.00 58.73 62.11 1x3a h TYR 82 Cb 0.59 0.59 -0.07 0.00 1.54 0.00 0.00 36.73 39.38 1x3a h TYR 82 CO -0.40 -0.40 0.55 0.00 -1.64 0.00 0.00 178.16 176.27 1x3a h ARG 83 N -0.04 0.95 -0.04 1.82 2.47 -0.73 -2.31 114.38 116.50 1x3a h ARG 83 Ca 0.32 -0.06 -0.00 0.00 -1.26 0.00 0.00 59.98 58.98 1x3a h ARG 83 Cb 0.59 -0.21 -0.00 0.00 -1.65 0.00 0.00 29.97 28.69 1x3a h ARG 83 CO -0.91 0.63 0.01 0.28 0.56 0.00 0.00 179.97 180.54 1x3a h VAL 84 N 0.97 1.15 -0.98 2.04 2.07 0.82 -2.45 116.25 119.88 1x3a h VAL 84 Ca 0.39 -0.44 0.18 0.00 0.82 0.00 0.00 66.70 67.65 1x3a h VAL 84 Cb 0.22 1.38 -0.09 0.00 -1.52 0.00 0.00 31.29 31.27 1x3a h VAL 84 CO -0.19 0.12 0.61 -1.28 0.02 0.00 0.00 177.57 176.85 1x3a h SER 85 N -0.12 0.73 -0.28 0.57 0.87 -0.18 0.22 113.55 115.36 1x3a h SER 85 Ca 0.01 0.08 -0.04 0.00 -1.23 0.00 0.00 61.79 60.60 1x3a h SER 85 Cb 0.18 -0.06 -0.01 0.00 -0.44 0.00 0.00 62.40 62.07 1x3a h SER 85 CO -0.00 0.29 0.00 -0.07 -0.53 0.00 0.00 176.83 176.52 1x3a h LEU 86 N 0.73 0.49 -0.44 2.23 3.38 -1.19 0.56 115.31 121.07 1x3a h LEU 86 Ca 0.54 -0.31 -0.06 0.00 0.09 0.00 0.00 57.88 58.14 1x3a h LEU 86 Cb 0.89 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.49 1x3a h LEU 86 CO -0.32 0.67 0.03 0.40 0.09 0.00 0.00 178.44 179.31 1x3a h ILE 87 N 0.29 1.26 -0.11 1.22 2.04 -0.67 -2.92 117.51 118.62 1x3a h ILE 87 Ca 0.08 -0.99 -0.18 0.00 1.00 0.00 0.00 64.86 64.77 1x3a h ILE 87 Cb 0.42 1.03 -0.00 0.00 -0.74 0.00 0.00 36.82 37.53 1x3a h ILE 87 CO 0.01 0.34 -0.68 0.11 0.00 0.00 0.00 178.15 177.93 1x3a h LYS 88 N 0.61 0.47 0.21 2.37 1.57 -0.58 -3.32 116.57 117.90 1x3a h LYS 88 Ca 0.13 -0.36 -0.00 0.00 -1.87 0.00 0.00 60.65 58.55 1x3a h LYS 88 Cb 0.45 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.80 1x3a h LYS 88 CO 0.02 0.99 -0.36 0.37 -0.57 0.00 0.00 179.45 179.90 1x3a h GLN 89 N 0.34 -0.58 -1.23 3.15 4.15 0.25 -1.58 115.11 119.61 1x3a h GLN 89 Ca -0.02 0.04 0.44 0.00 0.77 0.00 0.00 58.65 59.88 1x3a h GLN 89 Cb 1.25 0.13 -0.15 0.00 0.21 0.00 0.00 27.48 28.92 1x3a h GLN 89 CO 0.12 -0.39 0.76 1.03 -1.93 0.00 0.00 178.83 178.42 1x3a h SER 90 N -0.60 0.27 -0.14 -0.69 0.87 -1.61 0.18 113.55 111.82 1x3a h SER 90 Ca -0.02 0.18 -0.47 0.00 -1.23 0.00 0.00 61.79 60.25 1x3a h SER 90 Cb 0.56 0.18 0.04 0.00 -0.44 0.00 0.00 62.40 62.74 1x3a h SER 90 CO -0.13 -0.28 1.48 0.00 -0.53 0.00 0.00 176.83 177.37 1x3a n ALA 91 N -2.43 2.00 -2.86 6.23 0.00 -0.59 -4.28 120.51 118.58 1x3a n ALA 91 Ca 0.38 -2.97 -0.18 0.00 0.00 0.00 0.00 53.44 50.67 1x3a n ALA 91 Cb 1.41 -3.58 -0.03 0.00 0.00 0.00 0.00 19.45 17.25 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 7.71 -1.27 -3.89 0.00 -0.00 -1.20 -4.80 117.38 113.93 1x3a n GLN 92 Ca 0.47 0.06 -0.29 0.00 -0.00 0.00 0.00 57.00 57.23 1x3a n GLN 92 Cb 0.43 -2.87 -0.13 0.00 -0.00 0.00 0.00 30.24 27.67 1x3a n GLN 92 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.06 175.89 1x3a s LEU 93 N -4.29 4.29 -0.23 2.61 1.98 0.63 -5.06 118.68 118.60 1x3a s LEU 93 Ca 0.35 -3.32 -0.02 0.00 -2.89 0.00 0.00 54.13 48.26 1x3a s LEU 93 Cb -0.21 -1.55 0.02 0.00 0.66 0.00 0.00 46.19 45.11 1x3a s LEU 93 CO 0.43 -0.17 -0.08 0.42 -1.89 0.00 0.00 176.35 175.06 1x3a s THR 94 N -0.69 2.85 0.05 3.68 -4.23 -1.26 -4.21 115.64 111.83 1x3a s THR 94 Ca 0.21 -0.86 -0.28 0.00 -1.18 0.00 0.00 61.69 59.58 1x3a s THR 94 Cb -0.17 -2.36 0.09 0.00 1.34 0.00 0.00 72.50 71.40 1x3a s THR 94 CO -0.07 0.33 0.96 -0.55 -0.54 0.00 0.00 174.62 174.74 1x3a s SER 95 N 1.36 -0.26 0.00 3.99 0.15 -1.26 -5.11 113.70 112.57 1x3a s SER 95 Ca 0.03 -0.17 0.00 0.00 0.70 0.00 0.00 55.95 56.51 1x3a s SER 95 Cb -0.15 0.40 0.00 0.00 -1.71 0.00 0.00 66.02 64.56 1x3a s SER 95 CO -0.06 -0.69 0.00 0.61 1.20 0.00 0.00 173.24 174.30 1x3a n GLY 96 N -0.34 0.33 1.76 9.45 0.00 -1.26 -5.12 105.19 110.00 1x3a n GLY 96 Ca -0.07 -0.68 -0.15 0.00 0.00 0.00 0.00 46.02 45.12 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 -2.09 0.03 1.61 -0.04 -1.26 -5.02 135.00 128.23 1x3a n PRO 97 Ca 0.00 -0.88 -0.02 0.00 -0.04 0.00 0.00 63.50 62.56 1x3a n PRO 97 Cb 0.00 -0.82 -0.01 0.00 -0.04 0.00 0.00 33.50 32.63 1x3a n PRO 97 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1x3a h SER 98 N -1.87 -0.14 -3.48 3.54 0.87 -2.01 -3.47 113.55 107.00 1x3a h SER 98 Ca -0.21 0.00 -0.32 0.00 -1.23 0.00 0.00 61.79 60.04 1x3a h SER 98 Cb 0.63 0.04 -0.35 0.00 -0.44 0.00 0.00 62.40 62.28 1x3a h SER 98 CO 0.13 0.25 -0.73 -0.94 -0.53 0.00 0.00 176.83 175.01 1x3a s SER 99 N -4.88 0.31 0.00 6.23 1.04 -1.26 -5.17 113.70 109.98 1x3a s SER 99 Ca -0.02 0.04 0.17 0.00 0.48 0.00 0.00 55.95 56.62 1x3a s SER 99 Cb 0.00 -0.10 0.13 0.00 0.10 0.00 0.00 66.02 66.16 1x3a s SER 99 CO 0.07 -0.15 1.04 0.61 0.98 0.00 0.00 173.24 175.79