#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 0.41 -0.01 1.61 1.04 -1.26 -5.15 113.70 110.34 1x3a s SER 2 Ca 0.00 0.43 0.01 0.00 0.48 0.00 0.00 55.95 56.87 1x3a s SER 2 Cb 0.00 0.86 0.01 0.00 0.10 0.00 0.00 66.02 66.99 1x3a s SER 2 CO 0.00 -0.27 -0.02 -0.55 0.98 0.00 0.00 173.24 173.38 1x3a s SER 3 N 2.47 0.38 0.05 7.02 0.15 -1.26 -5.11 113.70 117.41 1x3a s SER 3 Ca 0.04 -0.04 -0.31 0.00 0.70 0.00 0.00 55.95 56.34 1x3a s SER 3 Cb -0.14 -0.12 -0.16 0.00 -1.71 0.00 0.00 66.02 63.89 1x3a s SER 3 CO -0.12 -0.02 0.77 0.61 1.20 0.00 0.00 173.24 175.69 1x3a n GLY 4 N 3.46 -0.62 3.93 9.45 0.00 -1.26 -4.94 105.19 115.21 1x3a n GLY 4 Ca -0.18 0.54 -0.20 0.00 0.00 0.00 0.00 46.02 46.17 1x3a n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x3a s SER 5 N -0.26 5.71 -0.25 1.61 1.04 -1.26 -5.13 113.70 115.16 1x3a s SER 5 Ca 0.71 -0.29 -0.26 0.00 0.48 0.00 0.00 55.95 56.59 1x3a s SER 5 Cb -1.00 -1.19 0.10 0.00 0.10 0.00 0.00 66.02 64.03 1x3a s SER 5 CO 0.48 -0.35 0.87 -0.94 0.98 0.00 0.00 173.24 174.28 1x3a s SER 6 N -4.07 -0.59 0.00 7.02 1.04 -1.26 -5.18 113.70 110.67 1x3a s SER 6 Ca 0.42 1.06 0.00 0.00 0.48 0.00 0.00 55.95 57.91 1x3a s SER 6 Cb -0.08 1.06 0.00 0.00 0.10 0.00 0.00 66.02 67.10 1x3a s SER 6 CO 0.29 -0.24 0.00 0.61 0.98 0.00 0.00 173.24 174.87 1x3a n GLY 7 N 2.20 1.42 3.92 7.32 0.00 -1.26 -5.17 105.19 113.62 1x3a n GLY 7 Ca -0.13 -0.02 -0.26 0.00 0.00 0.00 0.00 46.02 45.61 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 -1.23 4.86 0.99 2.61 -1.32 -1.26 -5.05 115.64 115.25 1x3a s THR 8 Ca 0.00 -0.13 -0.16 0.00 -1.21 0.00 0.00 61.69 60.19 1x3a s THR 8 Cb 0.00 -3.82 -0.01 0.00 -1.51 0.00 0.00 72.50 67.16 1x3a s THR 8 CO 0.00 -0.68 -0.08 -0.46 -2.21 0.00 0.00 174.62 171.19 1x3a n ASN 9 N -2.07 -3.17 -4.01 8.08 0.23 -1.26 -4.68 115.26 108.39 1x3a n ASN 9 Ca -0.01 0.20 -0.36 0.00 -0.53 0.00 0.00 54.58 53.88 1x3a n ASN 9 Cb 0.56 -1.01 -0.07 0.00 -2.08 0.00 0.00 39.78 37.17 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 0.11 2.40 0.03 0.53 8.00 -1.26 -4.50 116.55 121.86 1x3a n ASP 10 Ca 0.03 -2.65 -0.00 0.00 0.71 0.00 0.00 54.79 52.88 1x3a n ASP 10 Cb 0.57 -1.29 -0.09 0.00 -0.02 0.00 0.00 41.12 40.29 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 7.67 0.62 -0.10 -1.24 0.28 -1.26 -3.66 120.64 122.96 1x3a n GLU 11 Ca 0.47 0.21 0.08 0.00 -0.16 0.00 0.00 57.16 57.76 1x3a n GLU 11 Cb 0.43 -1.80 0.43 0.00 1.43 0.00 0.00 31.44 31.93 1x3a n GLU 11 CO 0.00 0.00 0.00 0.93 -0.16 0.00 0.00 177.13 177.90 1x3a h GLU 12 N 0.00 0.56 0.15 3.44 4.39 -1.96 -2.62 114.58 118.54 1x3a h GLU 12 Ca -0.17 -0.03 -0.24 0.00 0.34 0.00 0.00 59.36 59.25 1x3a h GLU 12 Cb 1.59 -0.13 0.02 0.00 -0.10 0.00 0.00 28.75 30.13 1x3a h GLU 12 CO 0.04 0.37 -1.13 0.00 -1.16 0.00 0.00 179.01 177.13 1x3a h THR 13 N 0.57 1.32 -0.73 1.13 1.03 -1.95 -3.34 112.91 110.94 1x3a h THR 13 Ca 0.26 -2.52 0.30 0.00 -0.01 0.00 0.00 66.41 64.43 1x3a h THR 13 Cb 0.28 3.02 -0.12 0.00 -1.07 0.00 0.00 68.15 70.26 1x3a h THR 13 CO -0.08 0.73 0.41 -0.38 -0.01 0.00 0.00 175.52 176.20 1x3a n ILE 14 N -3.98 -0.27 -0.03 0.00 5.41 -0.99 0.19 119.36 119.69 1x3a n ILE 14 Ca -0.18 1.38 -0.13 0.00 1.00 0.00 0.00 62.75 64.81 1x3a n ILE 14 Cb 0.90 -2.24 -0.10 0.00 -0.71 0.00 0.00 39.64 37.49 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 0.04 -0.74 0.38 5.75 -1.67 -3.15 115.11 115.71 1x3a h GLN 15 Ca 0.59 -0.03 0.14 0.00 -0.15 0.00 0.00 58.65 59.20 1x3a h GLN 15 Cb 1.61 0.00 -0.14 0.00 1.07 0.00 0.00 27.48 30.03 1x3a h GLN 15 CO -0.50 0.63 -0.26 1.96 -2.65 0.00 0.00 178.83 178.02 1x3a h GLN 16 N -0.54 -0.05 0.06 1.69 1.08 0.19 -0.44 115.11 117.10 1x3a h GLN 16 Ca -0.00 0.00 0.03 0.00 -1.45 0.00 0.00 58.65 57.23 1x3a h GLN 16 Cb 0.63 0.01 -0.04 0.00 -0.05 0.00 0.00 27.48 28.03 1x3a h GLN 16 CO 0.01 -0.03 -0.28 1.96 -0.95 0.00 0.00 178.83 179.54 1x3a h GLN 17 N -0.05 -0.44 -0.95 1.46 4.20 -1.50 -0.90 115.11 116.93 1x3a h GLN 17 Ca 0.33 0.03 0.26 0.00 0.06 0.00 0.00 58.65 59.32 1x3a h GLN 17 Cb 0.57 0.10 -0.13 0.00 0.30 0.00 0.00 27.48 28.31 1x3a h GLN 17 CO -0.78 -0.29 0.47 0.82 -0.67 0.00 0.00 178.83 178.38 1x3a h ILE 18 N -0.45 0.42 -0.18 2.54 2.04 -1.07 0.70 117.51 121.52 1x3a h ILE 18 Ca 0.05 -0.14 -0.05 0.00 1.00 0.00 0.00 64.86 65.72 1x3a h ILE 18 Cb 0.51 -0.02 -0.00 0.00 -0.74 0.00 0.00 36.82 36.57 1x3a h ILE 18 CO -0.20 0.07 -0.07 -0.07 0.00 0.00 0.00 178.15 177.89 1x3a h LEU 19 N 0.40 0.37 -0.71 1.44 3.38 -0.51 -3.18 115.31 116.50 1x3a h LEU 19 Ca 0.63 -0.39 0.15 0.00 0.09 0.00 0.00 57.88 58.36 1x3a h LEU 19 Cb 1.28 -0.10 -0.13 0.00 0.09 0.00 0.00 40.66 41.80 1x3a h LEU 19 CO -0.55 0.68 -0.09 0.00 0.09 0.00 0.00 178.44 178.57 1x3a h ALA 20 N 0.70 0.60 -0.92 1.53 0.00 0.47 0.80 119.26 122.44 1x3a h ALA 20 Ca 0.04 0.25 0.26 0.00 0.00 0.00 0.00 54.91 55.46 1x3a h ALA 20 Cb 0.53 0.46 -0.16 0.00 0.00 0.00 0.00 17.79 18.63 1x3a h ALA 20 CO 0.02 -0.42 0.17 -0.07 0.00 0.00 0.00 179.25 178.95 1x3a h LEU 21 N 0.05 -0.17 -0.38 0.00 3.38 -1.42 0.10 115.31 116.87 1x3a h LEU 21 Ca 0.36 0.23 0.06 0.00 0.09 0.00 0.00 57.88 58.63 1x3a h LEU 21 Cb 0.59 0.35 -0.09 0.00 0.09 0.00 0.00 40.66 41.61 1x3a h LEU 21 CO -0.68 -0.26 -0.47 0.28 0.09 0.00 0.00 178.44 177.41 1x3a h SER 22 N 0.11 -1.56 -0.33 -0.43 0.02 -0.95 0.43 113.55 110.84 1x3a h SER 22 Ca 0.59 0.22 0.09 0.00 -0.84 0.00 0.00 61.79 61.85 1x3a h SER 22 Cb 1.23 0.66 -0.01 0.00 0.14 0.00 0.00 62.40 64.42 1x3a h SER 22 CO -0.76 -0.39 0.30 0.00 -1.14 0.00 0.00 176.83 174.83 1x3a h ALA 23 N 0.24 2.09 -2.75 3.77 0.00 -1.06 -3.40 119.26 118.15 1x3a h ALA 23 Ca 0.11 -0.01 -0.57 0.00 0.00 0.00 0.00 54.91 54.44 1x3a h ALA 23 Cb 0.60 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.36 1x3a h ALA 23 CO -0.57 -0.46 -0.05 0.34 0.00 0.00 0.00 179.25 178.51 1x3a s ASP 24 N -5.88 6.94 -0.14 0.00 2.15 0.15 -4.97 116.67 114.93 1x3a s ASP 24 Ca -0.05 1.12 0.15 0.00 0.43 0.00 0.00 52.55 54.21 1x3a s ASP 24 Cb 0.17 -2.35 -0.22 0.00 -0.30 0.00 0.00 42.92 40.22 1x3a s ASP 24 CO 0.61 0.14 0.12 2.29 -0.17 0.00 0.00 175.17 178.15 1x3a n LYS 25 N 2.60 1.16 -0.28 4.34 -0.00 -1.26 -4.44 118.16 120.29 1x3a n LYS 25 Ca -0.08 -0.04 0.16 0.00 -0.00 0.00 0.00 58.31 58.35 1x3a n LYS 25 Cb 0.51 -1.43 0.43 0.00 -0.00 0.00 0.00 35.03 34.55 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 0.55 -0.14 -1.58 3.08 -1.93 0.26 114.38 114.62 1x3a h ARG 26 Ca -0.37 -0.03 -0.07 0.00 0.07 0.00 0.00 59.98 59.58 1x3a h ARG 26 Cb 1.81 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 31.73 1x3a h ARG 26 CO 0.02 0.36 -0.22 -2.95 -1.07 0.00 0.00 179.97 176.12 1x3a h ASN 27 N 0.57 0.23 0.60 7.04 7.08 -1.90 0.96 115.58 130.16 1x3a h ASN 27 Ca 0.49 -0.06 -0.13 0.00 -3.08 0.00 0.00 56.30 53.52 1x3a h ASN 27 Cb 0.99 -0.06 -0.02 0.00 -2.08 0.00 0.00 38.32 37.15 1x3a h ASN 27 CO -0.23 0.46 -0.62 -0.26 -2.08 0.00 0.00 177.43 174.71 1x3a h PHE 28 N 0.22 0.02 0.15 4.14 0.04 -0.75 -3.26 116.94 117.51 1x3a h PHE 28 Ca 0.04 -0.01 -0.28 0.00 2.80 0.00 0.00 57.97 60.52 1x3a h PHE 28 Cb 0.51 -0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.67 1x3a h PHE 28 CO 0.01 0.63 -1.36 -0.07 -0.60 0.00 0.00 178.31 176.92 1x3a h LEU 29 N 0.01 0.50 -9.90 1.54 3.38 -0.94 -3.43 115.31 106.48 1x3a h LEU 29 Ca -0.01 -0.90 -0.47 0.00 0.09 0.00 0.00 57.88 56.59 1x3a h LEU 29 Cb 1.09 -0.16 0.22 0.00 0.09 0.00 0.00 40.66 41.90 1x3a h LEU 29 CO 0.08 1.61 -0.52 0.54 0.09 0.00 0.00 178.44 180.24 1x3a n ARG 30 N -3.88 -1.51 -3.59 1.13 5.12 0.29 -5.05 116.66 109.16 1x3a n ARG 30 Ca -0.22 -0.41 -0.16 0.00 -1.93 0.00 0.00 57.85 55.13 1x3a n ARG 30 Cb 0.94 -1.95 -0.07 0.00 -1.16 0.00 0.00 32.46 30.23 1x3a n ARG 30 CO 0.00 0.00 0.00 0.16 -1.93 0.00 0.00 177.63 175.86 1x3a s ASP 31 N -2.13 -0.56 0.81 0.55 1.47 -1.26 -4.76 116.67 110.80 1x3a s ASP 31 Ca 0.61 0.66 -0.11 0.00 1.18 0.00 0.00 52.55 54.90 1x3a s ASP 31 Cb -0.19 0.60 0.08 0.00 -0.34 0.00 0.00 42.92 43.07 1x3a s ASP 31 CO 0.65 -0.52 1.09 -2.16 0.68 0.00 0.00 175.17 174.92 1x3a s PRO 32 N -0.99 1.92 0.00 2.11 0.04 -1.26 -5.06 135.00 131.76 1x3a s PRO 32 Ca -0.10 1.06 0.00 0.00 0.04 0.00 0.00 61.00 62.00 1x3a s PRO 32 Cb -0.02 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.66 1x3a s PRO 32 CO 0.07 -1.85 0.00 -0.35 0.04 0.00 0.00 177.00 174.92 1x3a n PRO 33 N -3.65 -0.76 -0.08 0.56 -0.04 -1.26 -5.05 135.00 124.72 1x3a n PRO 33 Ca 0.08 0.00 -0.09 0.00 -0.04 0.00 0.00 63.50 63.46 1x3a n PRO 33 Cb 0.54 0.00 -0.03 0.00 -0.04 0.00 0.00 33.50 33.97 1x3a n PRO 33 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1x3a n ALA 34 N -3.00 0.98 -0.31 0.55 0.00 -1.26 -4.52 120.51 112.95 1x3a n ALA 34 Ca 0.00 -0.78 0.29 0.00 0.00 0.00 0.00 53.44 52.95 1x3a n ALA 34 Cb 0.00 0.04 0.53 0.00 0.00 0.00 0.00 19.45 20.02 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 1.55 -0.66 3.66 0.00 0.00 -1.26 -4.45 105.19 104.03 1x3a n GLY 35 Ca -0.14 0.68 -0.42 0.00 0.00 0.00 0.00 46.02 46.15 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 -4.78 2.36 -0.96 1.61 3.14 -1.26 -4.88 118.33 113.56 1x3a n VAL 36 Ca 0.33 -0.50 -0.23 0.00 -2.96 0.00 0.00 64.34 60.98 1x3a n VAL 36 Cb 1.17 -1.39 0.07 0.00 -1.06 0.00 0.00 33.84 32.63 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 0.24 2.11 -1.45 1.45 10.64 -1.26 -4.89 117.38 124.21 1x3a n GLN 37 Ca 0.07 -2.24 -0.15 0.00 -1.83 0.00 0.00 57.00 52.85 1x3a n GLN 37 Cb 0.38 -1.88 -0.11 0.00 -0.86 0.00 0.00 30.24 27.77 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 -0.28 0.76 -1.08 2.61 7.35 -1.26 -4.77 117.46 120.80 1x3a n PHE 38 Ca 0.43 -0.17 -0.34 0.00 -0.76 0.00 0.00 57.45 56.61 1x3a n PHE 38 Cb 0.76 -2.31 -0.03 0.00 0.35 0.00 0.00 39.48 38.25 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 18.03 4.23 -4.49 -2.13 3.02 -1.26 -4.87 115.26 127.79 1x3a n ASN 39 Ca 0.38 -2.55 -0.43 0.00 -0.03 0.00 0.00 54.58 51.95 1x3a n ASN 39 Cb 0.47 -1.22 -0.07 0.00 -0.61 0.00 0.00 39.78 38.35 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 3.88 3.05 -1.30 3.10 5.36 -1.26 -4.98 117.98 125.83 1x3a s PHE 40 Ca 0.50 -0.24 -0.14 0.00 -0.96 0.00 0.00 56.93 56.10 1x3a s PHE 40 Cb 0.13 -3.41 0.12 0.00 -0.34 0.00 0.00 43.02 39.52 1x3a s PHE 40 CO 0.01 -0.94 1.77 -0.25 -1.46 0.00 0.00 175.22 174.36 1x3a n ASP 41 N 6.25 4.87 -0.51 6.13 9.92 -1.26 -4.80 116.55 137.14 1x3a n ASP 41 Ca -0.03 -2.97 0.41 0.00 -0.53 0.00 0.00 54.79 51.67 1x3a n ASP 41 Cb 0.47 -1.61 0.63 0.00 -0.64 0.00 0.00 41.12 39.97 1x3a n ASP 41 CO 0.00 0.00 0.00 0.33 0.13 0.00 0.00 177.20 177.66 1x3a n PHE 42 N 6.02 0.00 -0.05 1.24 7.35 -1.26 0.23 117.46 130.99 1x3a n PHE 42 Ca 0.44 0.00 -0.14 0.00 -0.76 0.00 0.00 57.45 56.98 1x3a n PHE 42 Cb 0.41 -0.38 -0.08 0.00 0.35 0.00 0.00 39.48 39.78 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 0.43 0.95 -2.13 1.82 -1.98 1.98 116.42 117.50 1x3a h ASP 43 Ca 0.72 -0.56 -0.07 0.00 -0.39 0.00 0.00 57.03 56.73 1x3a h ASP 43 Cb 3.14 -0.12 -0.01 0.00 0.68 0.00 0.00 39.33 43.01 1x3a h ASP 43 CO -0.01 0.92 -0.34 1.56 -1.61 0.00 0.00 179.24 179.76 1x3a h GLN 44 N -0.03 0.00 -0.00 0.28 4.20 0.24 -3.05 115.11 116.75 1x3a h GLN 44 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1x3a h GLN 44 Cb 0.85 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.63 1x3a h GLN 44 CO 0.06 0.34 -0.82 -1.33 -0.67 0.00 0.00 178.83 176.41 1x3a n MET 45 N -3.45 1.15 0.04 1.46 2.81 -0.24 -4.40 117.12 114.49 1x3a n MET 45 Ca 0.00 -0.03 -0.13 0.00 -1.81 0.00 0.00 57.70 55.73 1x3a n MET 45 Cb 0.51 -1.34 -0.06 0.00 -0.71 0.00 0.00 33.22 31.62 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 0.08 -1.13 -0.24 2.03 3.20 0.33 -0.69 116.97 120.55 1x3a h TYR 46 Ca 0.00 0.04 -0.14 0.00 3.14 0.00 0.00 58.73 61.77 1x3a h TYR 46 Cb 0.43 0.50 -0.01 0.00 1.54 0.00 0.00 36.73 39.19 1x3a h TYR 46 CO 0.00 -0.47 -0.42 -1.00 -1.64 0.00 0.00 178.16 174.62 1x3a h PRO 47 N -0.52 0.58 -0.24 1.82 0.13 -1.80 -3.02 132.00 128.95 1x3a h PRO 47 Ca 0.06 -0.31 0.02 0.00 -0.87 0.00 0.00 66.00 64.90 1x3a h PRO 47 Cb 0.63 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.75 1x3a h PRO 47 CO -0.34 0.90 0.16 0.28 -0.23 0.00 0.00 178.00 178.77 1x3a h VAL 48 N 0.48 1.01 -0.53 1.56 2.07 -1.66 -1.87 116.25 117.32 1x3a h VAL 48 Ca 0.04 -0.08 -0.12 0.00 0.82 0.00 0.00 66.70 67.35 1x3a h VAL 48 Cb 0.94 0.75 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 1x3a h VAL 48 CO 0.08 0.04 -0.14 0.00 0.02 0.00 0.00 177.57 177.58 1x3a h ALA 49 N 1.86 0.75 -0.93 1.67 0.00 -1.00 -3.05 119.26 118.55 1x3a h ALA 49 Ca 0.10 -0.37 0.26 0.00 0.00 0.00 0.00 54.91 54.90 1x3a h ALA 49 Cb 0.09 -0.19 -0.14 0.00 0.00 0.00 0.00 17.79 17.55 1x3a h ALA 49 CO -0.02 0.67 0.40 -0.07 0.00 0.00 0.00 179.25 180.24 1x3a h LEU 50 N 0.90 0.28 -1.37 0.00 3.38 -1.38 0.68 115.31 117.80 1x3a h LEU 50 Ca 0.13 0.18 0.03 0.00 0.09 0.00 0.00 57.88 58.31 1x3a h LEU 50 Cb 0.71 0.18 -0.04 0.00 0.09 0.00 0.00 40.66 41.61 1x3a h LEU 50 CO 0.05 -0.10 0.45 0.58 0.09 0.00 0.00 178.44 179.51 1x3a h VAL 51 N 0.31 1.11 -0.19 1.22 2.07 -1.61 -2.45 116.25 116.71 1x3a h VAL 51 Ca 0.62 -0.29 -0.09 0.00 0.82 0.00 0.00 66.70 67.76 1x3a h VAL 51 Cb 1.29 0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 31.27 1x3a h VAL 51 CO -0.60 0.15 -0.25 0.24 0.02 0.00 0.00 177.57 177.13 1x3a h MET 52 N 0.83 0.51 -1.04 1.57 2.86 0.23 -3.13 114.93 116.76 1x3a h MET 52 Ca 0.27 -0.29 0.28 0.00 -2.06 0.00 0.00 59.70 57.90 1x3a h MET 52 Cb 0.04 0.02 -0.12 0.00 0.06 0.00 0.00 31.60 31.60 1x3a h MET 52 CO -0.07 0.88 0.63 -0.07 1.06 0.00 0.00 176.91 179.34 1x3a h LEU 53 N 0.17 0.54 0.86 1.22 3.38 -0.82 -1.09 115.31 119.57 1x3a h LEU 53 Ca 0.02 0.14 -0.04 0.00 0.09 0.00 0.00 57.88 58.09 1x3a h LEU 53 Cb 0.82 0.06 0.01 0.00 0.09 0.00 0.00 40.66 41.64 1x3a h LEU 53 CO 0.06 0.02 -0.41 1.56 0.09 0.00 0.00 178.44 179.76 1x3a h GLN 54 N 0.43 -1.11 -0.23 1.13 1.08 -1.48 -3.25 115.11 111.69 1x3a h GLN 54 Ca 0.67 0.08 0.04 0.00 -1.45 0.00 0.00 58.65 57.98 1x3a h GLN 54 Cb 1.52 0.25 -0.07 0.00 -0.05 0.00 0.00 27.48 29.13 1x3a h GLN 54 CO -0.46 -0.73 -0.52 0.93 -0.95 0.00 0.00 178.83 177.10 1x3a h GLU 55 N -1.21 -0.47 -4.89 1.46 4.39 -1.27 -3.36 114.58 109.24 1x3a h GLU 55 Ca -0.12 0.03 -0.67 0.00 0.34 0.00 0.00 59.36 58.95 1x3a h GLU 55 Cb 0.89 0.11 -0.18 0.00 -0.10 0.00 0.00 28.75 29.47 1x3a h GLU 55 CO 0.19 -0.31 -0.34 -0.51 -1.16 0.00 0.00 179.01 176.88 1x3a s ASP 56 N -4.80 6.14 0.19 1.42 1.01 -0.83 -4.94 116.67 114.86 1x3a s ASP 56 Ca -0.14 -0.27 0.05 0.00 0.71 0.00 0.00 52.55 52.90 1x3a s ASP 56 Cb 0.07 -2.18 0.07 0.00 1.01 0.00 0.00 42.92 41.90 1x3a s ASP 56 CO 0.58 -0.30 1.44 1.05 0.21 0.00 0.00 175.17 178.14 1x3a h GLU 57 N 8.46 0.11 -0.57 8.23 9.09 -1.72 -3.21 114.58 134.98 1x3a h GLU 57 Ca -0.30 -0.12 -0.07 0.00 0.05 0.00 0.00 59.36 58.92 1x3a h GLU 57 Cb 1.15 0.03 -0.02 0.00 -1.65 0.00 0.00 28.75 28.26 1x3a h GLU 57 CO 0.67 0.86 0.06 -0.07 0.05 0.00 0.00 179.01 180.58 1x3a h LEU 58 N 0.07 0.90 -0.60 3.06 3.38 -1.92 0.94 115.31 121.14 1x3a h LEU 58 Ca -0.02 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 57.73 1x3a h LEU 58 Cb 1.41 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.89 1x3a h LEU 58 CO 0.12 0.92 0.35 0.25 0.09 0.00 0.00 178.44 180.17 1x3a h LEU 59 N 0.88 0.73 0.22 1.67 5.85 -1.86 -1.04 115.31 121.76 1x3a h LEU 59 Ca 0.17 -0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.81 1x3a h LEU 59 Cb 0.43 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 41.28 1x3a h LEU 59 CO 0.01 0.59 -0.10 -1.28 -0.34 0.00 0.00 178.44 177.32 1x3a h SER 60 N 0.81 -0.25 -0.90 1.25 0.87 -1.54 -2.56 113.55 111.22 1x3a h SER 60 Ca 0.21 0.01 0.24 0.00 -1.23 0.00 0.00 61.79 61.02 1x3a h SER 60 Cb 0.00 0.06 -0.16 0.00 -0.44 0.00 0.00 62.40 61.87 1x3a h SER 60 CO -0.04 0.16 0.11 0.11 -0.53 0.00 0.00 176.83 176.65 1x3a h LYS 61 N -0.97 0.09 0.79 2.24 1.57 -0.88 -0.81 116.57 118.61 1x3a h LYS 61 Ca -0.03 -0.01 -0.04 0.00 -1.87 0.00 0.00 60.65 58.71 1x3a h LYS 61 Cb 0.22 -0.02 0.01 0.00 0.08 0.00 0.00 32.23 32.52 1x3a h LYS 61 CO 0.05 0.06 -0.38 0.52 -0.57 0.00 0.00 179.45 179.13 1x3a h MET 62 N 0.10 -1.02 -0.81 3.15 2.86 -1.29 -2.69 114.93 115.23 1x3a h MET 62 Ca 0.55 0.07 0.09 0.00 -2.06 0.00 0.00 59.70 58.35 1x3a h MET 62 Cb 1.12 0.23 -0.11 0.00 0.06 0.00 0.00 31.60 32.90 1x3a h MET 62 CO -0.77 -0.68 -0.55 -0.09 1.06 0.00 0.00 176.91 175.88 1x3a h ARG 63 N -1.20 -0.12 -1.03 1.72 2.43 -0.80 2.10 114.38 117.48 1x3a h ARG 63 Ca -0.11 0.01 0.26 0.00 -0.81 0.00 0.00 59.98 59.33 1x3a h ARG 63 Cb 0.81 0.03 -0.10 0.00 -0.42 0.00 0.00 29.97 30.30 1x3a h ARG 63 CO 0.18 -0.08 0.66 0.35 -1.51 0.00 0.00 179.97 179.57 1x3a h PHE 64 N -0.12 0.69 0.00 2.20 3.57 -1.24 2.14 116.94 124.18 1x3a h PHE 64 Ca 0.16 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.68 1x3a h PHE 64 Cb 0.49 -0.20 0.00 0.00 2.79 0.00 0.00 35.95 39.03 1x3a h PHE 64 CO -0.91 0.07 -0.68 0.00 -2.23 0.00 0.00 178.31 174.57 1x3a n ALA 65 N -2.46 3.42 -0.55 2.41 0.00 0.24 -3.88 120.51 119.69 1x3a n ALA 65 Ca 0.25 -0.35 0.06 0.00 0.00 0.00 0.00 53.44 53.40 1x3a n ALA 65 Cb 0.85 -1.08 0.13 0.00 0.00 0.00 0.00 19.45 19.35 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 -1.76 2.70 -3.64 0.00 4.77 0.65 -4.66 117.00 115.06 1x3a n LEU 66 Ca 0.04 -2.52 -0.07 0.00 -0.03 0.00 0.00 56.01 53.43 1x3a n LEU 66 Cb 0.38 -0.29 -0.07 0.00 -2.33 0.00 0.00 43.42 41.12 1x3a n LEU 66 CO 0.37 0.65 0.48 -0.69 -1.33 0.00 0.00 177.39 176.86 1x3a s VAL 67 N -1.92 0.00 -1.86 4.08 1.01 0.66 -0.67 120.40 121.70 1x3a s VAL 67 Ca 0.23 0.00 0.15 0.00 0.00 0.00 0.00 61.98 62.36 1x3a s VAL 67 Cb 0.18 -1.00 0.40 0.00 0.00 0.00 0.00 36.38 35.96 1x3a s VAL 67 CO 0.06 0.00 1.36 -0.81 0.00 0.00 0.00 175.10 175.71 1x3a n PRO 68 N 3.82 0.42 -0.15 2.72 -0.04 -1.26 -4.42 135.00 136.10 1x3a n PRO 68 Ca -0.18 0.04 -0.03 0.00 -0.04 0.00 0.00 63.50 63.29 1x3a n PRO 68 Cb 0.58 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.52 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 -1.07 -0.13 -0.02 0.54 0.00 -1.26 -2.84 118.16 113.38 1x3a n LYS 69 Ca 0.11 0.58 -0.01 0.00 0.00 0.00 0.00 58.31 58.98 1x3a n LYS 69 Cb 0.07 -0.85 -0.00 0.00 0.00 0.00 0.00 35.03 34.24 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 -4.51 0.44 -4.35 3.14 4.77 0.16 -5.02 117.00 111.63 1x3a n LEU 70 Ca 0.02 0.25 -0.18 0.00 -0.03 0.00 0.00 56.01 56.08 1x3a n LEU 70 Cb 0.12 -0.58 -0.10 0.00 -2.33 0.00 0.00 43.42 40.53 1x3a n LEU 70 CO -0.06 -0.48 -0.26 0.68 -1.33 0.00 0.00 177.39 175.94 1x3a s VAL 71 N -1.34 0.72 0.66 4.08 -7.23 -1.13 -4.99 120.40 111.16 1x3a s VAL 71 Ca -0.05 -2.00 -0.15 0.00 -1.81 0.00 0.00 61.98 57.97 1x3a s VAL 71 Cb 0.01 -2.67 0.00 0.00 0.56 0.00 0.00 36.38 34.28 1x3a s VAL 71 CO 0.07 -0.01 1.13 -0.54 -0.31 0.00 0.00 175.10 175.44 1x3a s LYS 72 N -4.00 2.73 0.17 4.82 1.02 -1.26 -4.07 119.74 119.15 1x3a s LYS 72 Ca 0.37 1.49 -0.17 0.00 0.02 0.00 0.00 55.97 57.69 1x3a s LYS 72 Cb 0.08 -1.93 0.12 0.00 -0.52 0.00 0.00 37.83 35.58 1x3a s LYS 72 CO 0.14 -1.32 1.65 1.49 -0.92 0.00 0.00 175.35 176.39 1x3a h GLU 73 N 0.10 -0.03 0.11 1.68 4.81 -1.96 0.18 114.58 119.47 1x3a h GLU 73 Ca -0.47 0.00 0.02 0.00 -0.13 0.00 0.00 59.36 58.78 1x3a h GLU 73 Cb 1.26 0.01 -0.04 0.00 0.63 0.00 0.00 28.75 30.60 1x3a h GLU 73 CO 0.53 -0.02 -0.33 1.49 -0.73 0.00 0.00 179.01 179.96 1x3a h GLU 74 N -0.03 -0.53 0.65 1.92 4.81 -1.97 -0.89 114.58 118.54 1x3a h GLU 74 Ca 0.21 0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.45 1x3a h GLU 74 Cb 0.35 0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 1x3a h GLU 74 CO -0.47 -0.35 -0.46 0.28 -0.73 0.00 0.00 179.01 177.28 1x3a h VAL 75 N -0.55 0.00 -0.88 0.32 2.07 -1.78 -0.05 116.25 115.38 1x3a h VAL 75 Ca 0.03 0.00 0.18 0.00 0.82 0.00 0.00 66.70 67.73 1x3a h VAL 75 Cb 0.58 0.00 -0.17 0.00 -1.52 0.00 0.00 31.29 30.19 1x3a h VAL 75 CO -0.20 0.00 -0.20 0.15 0.02 0.00 0.00 177.57 177.34 1x3a h PHE 76 N -1.06 -0.44 -0.11 1.57 3.04 -0.58 1.14 116.94 120.51 1x3a h PHE 76 Ca -0.09 0.08 -0.06 0.00 3.98 0.00 0.00 57.97 61.88 1x3a h PHE 76 Cb 0.87 0.33 -0.01 0.00 2.56 0.00 0.00 35.95 39.70 1x3a h PHE 76 CO -0.14 -0.38 -0.21 -1.49 -2.02 0.00 0.00 178.31 174.07 1x3a h TRP 77 N 0.00 0.19 -0.05 0.41 -0.00 -0.92 -1.63 115.95 113.95 1x3a h TRP 77 Ca 0.43 -0.03 -0.01 0.00 -0.00 0.00 0.00 58.89 59.28 1x3a h TRP 77 Cb 0.66 -0.05 -0.00 0.00 -0.00 0.00 0.00 29.16 29.77 1x3a h TRP 77 CO -0.67 0.38 -0.00 -0.09 -0.00 0.00 0.00 178.44 178.06 1x3a h ARG 78 N 0.16 0.09 -0.00 0.49 2.43 0.32 -1.61 114.38 116.26 1x3a h ARG 78 Ca 0.03 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1x3a h ARG 78 Cb 0.47 -0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.01 1x3a h ARG 78 CO 0.03 0.38 0.00 -0.91 -1.51 0.00 0.00 179.97 177.97 1x3a h ASN 79 N -0.22 0.01 0.16 -3.80 2.35 -0.86 -0.16 115.58 113.06 1x3a h ASN 79 Ca 0.01 -0.21 0.02 0.00 -0.55 0.00 0.00 56.30 55.57 1x3a h ASN 79 Cb 0.34 -0.00 -0.04 0.00 0.05 0.00 0.00 38.32 38.67 1x3a h ASN 79 CO 0.00 0.21 -0.39 0.22 -1.65 0.00 0.00 177.43 175.83 1x3a h TYR 80 N -0.20 -1.08 -0.49 1.19 3.20 -1.34 -2.20 116.97 116.05 1x3a h TYR 80 Ca 0.00 0.02 0.03 0.00 3.14 0.00 0.00 58.73 61.93 1x3a h TYR 80 Cb 0.21 0.45 -0.04 0.00 1.54 0.00 0.00 36.73 38.89 1x3a h TYR 80 CO -0.00 -0.50 0.27 0.74 -1.64 0.00 0.00 178.16 177.02 1x3a h PHE 81 N -0.65 0.50 -0.54 -3.82 0.04 -1.30 -1.82 116.94 109.34 1x3a h PHE 81 Ca 0.02 0.02 0.09 0.00 2.80 0.00 0.00 57.97 60.89 1x3a h PHE 81 Cb 0.66 -0.15 -0.10 0.00 2.20 0.00 0.00 35.95 38.55 1x3a h PHE 81 CO -0.32 0.26 -0.41 -0.92 -0.60 0.00 0.00 178.31 176.32 1x3a h TYR 82 N 0.53 -1.18 0.60 -0.55 3.20 -0.57 -0.24 116.97 118.76 1x3a h TYR 82 Ca 0.21 0.08 -0.03 0.00 3.14 0.00 0.00 58.73 62.12 1x3a h TYR 82 Cb 0.08 0.59 0.01 0.00 1.54 0.00 0.00 36.73 38.95 1x3a h TYR 82 CO -0.09 -0.42 -0.29 0.00 -1.64 0.00 0.00 178.16 175.73 1x3a h ARG 83 N -0.24 -0.78 -0.99 1.82 -0.00 -1.17 -3.07 114.38 109.96 1x3a h ARG 83 Ca 0.18 0.05 0.16 0.00 -0.50 0.00 0.00 59.98 59.87 1x3a h ARG 83 Cb 0.56 0.18 -0.16 0.00 0.00 0.00 0.00 29.97 30.55 1x3a h ARG 83 CO -0.66 -0.49 -0.37 0.28 0.00 0.00 0.00 179.97 178.73 1x3a h VAL 84 N -0.90 0.01 -0.69 2.04 2.07 -0.75 0.53 116.25 118.55 1x3a h VAL 84 Ca -0.08 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.58 1x3a h VAL 84 Cb 0.65 0.01 -0.10 0.00 -1.52 0.00 0.00 31.29 30.33 1x3a h VAL 84 CO 0.14 0.00 0.14 -1.28 0.02 0.00 0.00 177.57 176.58 1x3a h SER 85 N -0.01 -0.04 -0.67 0.57 0.87 -1.00 0.14 113.55 113.42 1x3a h SER 85 Ca 0.36 0.14 -0.01 0.00 -1.23 0.00 0.00 61.79 61.05 1x3a h SER 85 Cb 0.61 0.20 -0.03 0.00 -0.44 0.00 0.00 62.40 62.74 1x3a h SER 85 CO -0.99 -0.04 0.39 -0.07 -0.53 0.00 0.00 176.83 175.59 1x3a h LEU 86 N 0.24 0.82 0.47 2.23 3.38 0.09 0.25 115.31 122.80 1x3a h LEU 86 Ca 0.38 -0.08 -0.02 0.00 0.09 0.00 0.00 57.88 58.25 1x3a h LEU 86 Cb 0.62 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.17 1x3a h LEU 86 CO -0.49 0.66 -0.22 0.40 0.09 0.00 0.00 178.44 178.88 1x3a h ILE 87 N 0.92 0.51 -0.50 1.22 2.04 0.26 0.37 117.51 122.32 1x3a h ILE 87 Ca 0.24 -0.28 0.01 0.00 1.00 0.00 0.00 64.86 65.83 1x3a h ILE 87 Cb 0.01 0.63 -0.03 0.00 -0.74 0.00 0.00 36.82 36.69 1x3a h ILE 87 CO -0.04 0.05 0.32 0.11 0.00 0.00 0.00 178.15 178.59 1x3a h LYS 88 N -0.80 0.64 -0.67 2.37 1.57 -0.74 -2.59 116.57 116.33 1x3a h LYS 88 Ca -0.06 -0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 58.60 1x3a h LYS 88 Cb 0.56 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.70 1x3a h LYS 88 CO 0.11 0.42 0.13 0.37 -0.57 0.00 0.00 179.45 179.90 1x3a h GLN 89 N 0.66 1.11 -0.96 3.15 4.15 -0.47 -3.09 115.11 119.65 1x3a h GLN 89 Ca 0.19 -0.29 0.19 0.00 0.77 0.00 0.00 58.65 59.51 1x3a h GLN 89 Cb -0.05 -0.13 -0.18 0.00 0.21 0.00 0.00 27.48 27.33 1x3a h GLN 89 CO -0.05 1.00 -0.26 1.03 -1.93 0.00 0.00 178.83 178.62 1x3a h SER 90 N 1.03 -0.96 -0.86 -0.69 0.87 0.16 0.32 113.55 113.42 1x3a h SER 90 Ca 0.21 0.29 0.10 0.00 -1.23 0.00 0.00 61.79 61.16 1x3a h SER 90 Cb 0.42 0.61 -0.12 0.00 -0.44 0.00 0.00 62.40 62.88 1x3a h SER 90 CO 0.01 -0.32 -0.43 0.00 -0.53 0.00 0.00 176.83 175.56 1x3a n ALA 91 N -3.56 -0.35 -2.68 6.23 0.00 -1.17 -4.03 120.51 114.95 1x3a n ALA 91 Ca 0.15 0.79 -0.40 0.00 0.00 0.00 0.00 53.44 53.97 1x3a n ALA 91 Cb 0.47 -0.24 -0.05 0.00 0.00 0.00 0.00 19.45 19.63 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 -5.60 4.28 -0.30 0.00 -1.52 0.10 -4.95 119.66 111.67 1x3a s GLN 92 Ca -0.11 0.69 -0.16 0.00 -1.95 0.00 0.00 55.36 53.82 1x3a s GLN 92 Cb 0.13 -3.54 0.17 0.00 -0.22 0.00 0.00 33.01 29.56 1x3a s GLN 92 CO 0.57 -0.15 1.09 -1.17 -0.25 0.00 0.00 175.29 175.38 1x3a s LEU 93 N 1.58 -0.39 -0.74 2.90 2.96 -1.26 -4.93 118.68 118.82 1x3a s LEU 93 Ca 0.31 0.55 -0.15 0.00 -0.22 0.00 0.00 54.13 54.62 1x3a s LEU 93 Cb -0.16 1.46 0.19 0.00 0.50 0.00 0.00 46.19 48.18 1x3a s LEU 93 CO 0.12 -0.08 0.68 -0.89 -1.32 0.00 0.00 176.35 174.86 1x3a s THR 94 N 2.10 5.49 -0.07 3.68 2.01 -1.26 -4.83 115.64 122.76 1x3a s THR 94 Ca -0.03 -2.16 -0.10 0.00 0.31 0.00 0.00 61.69 59.71 1x3a s THR 94 Cb -0.04 -4.43 -0.03 0.00 0.01 0.00 0.00 72.50 68.01 1x3a s THR 94 CO -0.16 -0.98 -0.20 -0.24 -0.69 0.00 0.00 174.62 172.35 1x3a n SER 95 N 4.38 1.54 -4.14 3.53 2.88 -1.26 -5.06 113.62 115.49 1x3a n SER 95 Ca 0.05 0.24 -0.19 0.00 -1.33 0.00 0.00 58.87 57.64 1x3a n SER 95 Cb 0.45 -0.57 -0.13 0.00 -0.75 0.00 0.00 64.21 63.21 1x3a n SER 95 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1x3a s GLY 96 N -4.48 0.77 -1.01 0.46 0.00 -1.26 -5.07 107.32 96.73 1x3a s GLY 96 Ca -0.17 -0.83 -0.24 0.00 0.00 0.00 0.00 44.72 43.48 1x3a s GLY 96 CO 0.25 -0.82 1.94 2.56 0.00 0.00 0.00 173.10 177.03 1x3a s PRO 97 N -1.22 2.53 -0.03 2.90 0.04 -1.26 -4.90 135.00 133.06 1x3a s PRO 97 Ca 0.00 -0.63 0.00 0.00 0.04 0.00 0.00 61.00 60.42 1x3a s PRO 97 Cb -0.08 -5.13 0.03 0.00 0.04 0.00 0.00 34.50 29.35 1x3a s PRO 97 CO 0.01 -3.61 -0.00 0.45 0.04 0.00 0.00 177.00 173.89 1x3a s SER 98 N 7.44 0.59 0.51 6.66 0.15 -1.26 -5.16 113.70 122.63 1x3a s SER 98 Ca 0.69 -0.04 0.08 0.00 0.70 0.00 0.00 55.95 57.38 1x3a s SER 98 Cb -0.04 -0.27 0.05 0.00 -1.71 0.00 0.00 66.02 64.05 1x3a s SER 98 CO 0.05 -0.10 0.70 -0.44 1.20 0.00 0.00 173.24 174.65 1x3a s SER 99 N 1.09 5.32 0.00 5.45 0.01 -1.26 -5.16 113.70 119.14 1x3a s SER 99 Ca -0.09 -0.59 0.00 0.00 1.31 0.00 0.00 55.95 56.58 1x3a s SER 99 Cb -0.14 -0.20 0.00 0.00 0.21 0.00 0.00 66.02 65.89 1x3a s SER 99 CO -0.02 -1.10 0.00 0.61 0.41 0.00 0.00 173.24 173.14