#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a1r s GLU 2 N 0.00 4.12 0.73 1.97 2.12 -1.26 -4.98 118.70 121.40 3a1r s GLU 2 Ca 0.00 2.60 -0.11 0.00 0.36 0.00 0.00 54.97 57.81 3a1r s GLU 2 Cb 0.00 -3.04 0.03 0.00 0.26 0.00 0.00 34.13 31.37 3a1r s GLU 2 CO 0.00 -0.69 1.07 0.95 -0.54 0.00 0.00 175.26 176.06 3a1r s THR 3 N 0.51 3.69 0.28 -1.70 -4.23 -1.26 -4.88 115.64 108.06 3a1r s THR 3 Ca 0.68 0.55 -0.02 0.00 -1.18 0.00 0.00 61.69 61.72 3a1r s THR 3 Cb -0.49 -3.34 0.19 0.00 1.34 0.00 0.00 72.50 70.20 3a1r s THR 3 CO 0.41 -0.72 1.87 0.00 -0.54 0.00 0.00 174.62 175.64 3a1r h ALA 4 N -0.81 1.27 -0.54 3.99 0.00 -1.95 -1.01 119.26 120.21 3a1r h ALA 4 Ca -0.45 -0.15 -0.12 0.00 0.00 0.00 0.00 54.91 54.19 3a1r h ALA 4 Cb 1.23 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.74 3a1r h ALA 4 CO 0.59 0.55 -0.12 0.00 0.00 0.00 0.00 179.25 180.27 3a1r h ALA 5 N 1.38 0.76 -0.30 0.00 0.00 -1.91 -1.65 119.26 117.54 3a1r h ALA 5 Ca 0.23 -0.36 -0.14 0.00 0.00 0.00 0.00 54.91 54.64 3a1r h ALA 5 Cb 0.14 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3a1r h ALA 5 CO -0.02 0.67 -0.36 0.00 0.00 0.00 0.00 179.25 179.54 3a1r h ALA 6 N 0.94 0.79 -0.37 0.00 0.00 -1.84 -2.67 119.26 116.11 3a1r h ALA 6 Ca 0.14 -0.43 -0.08 0.00 0.00 0.00 0.00 54.91 54.54 3a1r h ALA 6 Cb 0.69 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 3a1r h ALA 6 CO 0.05 0.65 -0.10 -0.22 0.00 0.00 0.00 179.25 179.63 3a1r h LYS 7 N 0.57 0.63 -0.70 0.00 3.64 -1.02 -1.78 116.57 117.90 3a1r h LYS 7 Ca 0.06 -0.19 -0.07 0.00 -1.27 0.00 0.00 60.65 59.18 3a1r h LYS 7 Cb 0.89 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.62 3a1r h LYS 7 CO 0.08 0.73 0.18 0.35 -2.27 0.00 0.00 179.45 178.51 3a1r h PHE 8 N 0.58 1.17 -0.33 1.91 3.04 -1.07 -0.21 116.94 122.04 3a1r h PHE 8 Ca 0.10 -0.13 -0.06 0.00 3.98 0.00 0.00 57.97 61.86 3a1r h PHE 8 Cb 0.52 -0.33 -0.01 0.00 2.56 0.00 0.00 35.95 38.69 3a1r h PHE 8 CO 0.02 0.95 -0.03 0.93 -2.02 0.00 0.00 178.31 178.16 3a1r h GLU 9 N 1.06 0.60 -0.57 1.11 5.08 -1.14 -0.13 114.58 120.59 3a1r h GLU 9 Ca 0.22 -0.21 -0.08 0.00 -1.00 0.00 0.00 59.36 58.30 3a1r h GLU 9 Cb 0.36 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.54 3a1r h GLU 9 CO 0.00 0.75 0.04 -0.09 -1.00 0.00 0.00 179.01 178.71 3a1r h ARG 10 N 0.40 0.96 0.00 2.33 2.43 -1.13 -2.07 114.38 117.29 3a1r h ARG 10 Ca 0.09 -0.26 -0.15 0.00 -0.81 0.00 0.00 59.98 58.85 3a1r h ARG 10 Cb 0.49 -0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.91 3a1r h ARG 10 CO 0.02 0.92 -1.17 1.96 -1.51 0.00 0.00 179.97 180.19 3a1r h GLN 11 N 0.89 0.00 0.00 0.20 4.20 -1.00 -3.42 115.11 115.98 3a1r h GLN 11 Ca 0.17 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.88 3a1r h GLN 11 Cb 0.46 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.24 3a1r h GLN 11 CO 0.02 0.36 0.00 0.72 -0.67 0.00 0.00 178.83 179.26 3a1r n HIS 12 N -2.98 0.00 -4.88 2.96 8.25 -0.07 -4.71 115.22 113.79 3a1r n HIS 12 Ca -0.06 -0.09 -0.33 0.00 -0.26 0.00 0.00 57.72 56.98 3a1r n HIS 12 Cb 0.81 -0.01 -0.15 0.00 1.12 0.00 0.00 29.99 31.77 3a1r n HIS 12 CO 0.00 0.00 0.00 -1.64 0.64 0.00 0.00 176.34 175.34 3a1r s MET 13 N -0.18 3.14 -0.42 -0.41 -1.94 -0.78 -0.65 119.30 118.06 3a1r s MET 13 Ca 0.00 -0.73 0.06 0.00 -1.71 0.00 0.00 55.69 53.31 3a1r s MET 13 Cb 0.00 -2.52 0.20 0.00 2.01 0.00 0.00 34.83 34.52 3a1r s MET 13 CO 0.00 0.29 0.45 -3.47 -0.01 0.00 0.00 175.02 172.28 3a1r n ASP 14 N 3.27 -0.61 0.00 3.03 2.03 -0.32 -4.86 116.55 119.10 3a1r n ASP 14 Ca -0.18 -2.55 0.13 0.00 0.52 0.00 0.00 54.79 52.70 3a1r n ASP 14 Cb 0.53 -0.31 0.62 0.00 -0.72 0.00 0.00 41.12 41.24 3a1r n ASP 14 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 3a1r n SER 15 N 2.34 0.00 0.05 1.67 7.64 -1.26 -3.44 113.62 120.63 3a1r n SER 15 Ca 0.25 0.08 0.13 0.00 1.01 0.00 0.00 58.87 60.35 3a1r n SER 15 Cb 0.51 -0.35 0.41 0.00 -1.01 0.00 0.00 64.21 63.78 3a1r n SER 15 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 3a1r n SER 16 N -1.35 0.51 -4.14 6.43 3.41 -1.26 -4.83 113.62 112.40 3a1r n SER 16 Ca 0.10 0.39 -0.16 0.00 -0.26 0.00 0.00 58.87 58.94 3a1r n SER 16 Cb 0.23 -0.43 -0.12 0.00 -0.26 0.00 0.00 64.21 63.64 3a1r n SER 16 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 3a1r s THR 17 N -3.07 0.91 -0.38 6.66 -4.23 -1.22 -5.04 115.64 109.26 3a1r s THR 17 Ca 0.11 -1.29 0.23 0.00 -1.18 0.00 0.00 61.69 59.56 3a1r s THR 17 Cb 0.15 -0.97 0.09 0.00 1.34 0.00 0.00 72.50 73.11 3a1r s THR 17 CO 0.61 -0.33 1.25 0.28 -0.54 0.00 0.00 174.62 175.89 3a1r h SER 18 N 4.23 0.00 -4.73 3.99 0.02 -1.88 -3.44 113.55 111.75 3a1r h SER 18 Ca -0.39 -0.05 0.26 0.00 -0.84 0.00 0.00 61.79 60.78 3a1r h SER 18 Cb 1.19 0.00 -0.16 0.00 0.14 0.00 0.00 62.40 63.57 3a1r h SER 18 CO 0.42 0.02 0.78 0.00 -1.14 0.00 0.00 176.83 176.92 3a1r s ALA 19 N -3.28 -2.08 0.11 3.77 0.00 -1.26 -4.87 121.76 114.16 3a1r s ALA 19 Ca 0.03 1.25 -0.31 0.00 0.00 0.00 0.00 51.96 52.93 3a1r s ALA 19 Cb 0.09 0.08 -0.08 0.00 0.00 0.00 0.00 23.12 23.22 3a1r s ALA 19 CO 0.74 -0.74 1.44 0.00 0.00 0.00 0.00 175.76 177.20 3a1r s ALA 20 N -2.51 3.63 -1.37 0.00 0.00 -1.26 -4.92 121.76 115.34 3a1r s ALA 20 Ca 0.10 1.16 0.23 0.00 0.00 0.00 0.00 51.96 53.45 3a1r s ALA 20 Cb 0.01 -3.57 0.04 0.00 0.00 0.00 0.00 23.12 19.60 3a1r s ALA 20 CO -0.04 -0.70 1.10 -1.13 0.00 0.00 0.00 175.76 174.99 3a1r n SER 21 N 4.15 1.22 -3.71 0.00 3.41 -1.26 -5.00 113.62 112.42 3a1r n SER 21 Ca 0.12 -1.02 -0.08 0.00 -0.26 0.00 0.00 58.87 57.63 3a1r n SER 21 Cb 0.41 0.65 -0.02 0.00 -0.26 0.00 0.00 64.21 65.00 3a1r n SER 21 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 3a1r s SER 22 N -2.80 -0.11 0.26 4.04 1.04 -1.26 -5.03 113.70 109.83 3a1r s SER 22 Ca 0.13 -0.83 0.24 0.00 0.48 0.00 0.00 55.95 55.97 3a1r s SER 22 Cb 0.17 0.71 0.98 0.00 0.10 0.00 0.00 66.02 67.98 3a1r s SER 22 CO 0.73 -1.35 1.72 -1.54 0.98 0.00 0.00 173.24 173.78 3a1r n SER 23 N -0.64 0.70 -0.68 7.02 3.41 -1.26 -2.70 113.62 119.47 3a1r n SER 23 Ca -0.04 0.66 0.12 0.00 -0.26 0.00 0.00 58.87 59.35 3a1r n SER 23 Cb 0.60 -0.81 0.36 0.00 -0.26 0.00 0.00 64.21 64.10 3a1r n SER 23 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3a1r n ASN 24 N -2.26 2.06 -0.07 4.04 3.02 -1.26 -4.39 115.26 116.40 3a1r n ASN 24 Ca 0.02 -1.73 -0.07 0.00 -0.03 0.00 0.00 54.58 52.77 3a1r n ASN 24 Cb 0.25 -0.09 -0.01 0.00 -0.61 0.00 0.00 39.78 39.32 3a1r n ASN 24 CO 0.00 0.00 0.00 0.22 -2.62 0.00 0.00 177.26 174.86 3a1r h TYR 25 N 2.89 -0.11 -0.51 3.10 5.03 -1.92 -2.22 116.97 123.23 3a1r h TYR 25 Ca 0.00 0.02 -0.07 0.00 2.58 0.00 0.00 58.73 61.26 3a1r h TYR 25 Cb 0.63 0.09 -0.02 0.00 1.55 0.00 0.00 36.73 38.98 3a1r h TYR 25 CO 0.09 -0.10 0.03 0.00 -1.32 0.00 0.00 178.16 176.86 3a1r h ASN 27 N 0.76 0.96 0.07 0.00 2.35 -1.78 -0.10 115.58 117.84 3a1r h ASN 27 Ca 0.15 -0.01 -0.21 0.00 -0.55 0.00 0.00 56.30 55.68 3a1r h ASN 27 Cb 0.48 -0.22 0.02 0.00 0.05 0.00 0.00 38.32 38.65 3a1r h ASN 27 CO 0.02 0.66 -0.85 -0.61 -1.65 0.00 0.00 177.43 175.00 3a1r h GLN 28 N 1.11 0.46 -0.18 0.81 4.15 -1.19 -3.22 115.11 117.05 3a1r h GLN 28 Ca 0.35 -0.58 -0.19 0.00 0.77 0.00 0.00 58.65 59.00 3a1r h GLN 28 Cb -0.00 0.19 -0.00 0.00 0.21 0.00 0.00 27.48 27.88 3a1r h GLN 28 CO -0.10 1.23 -0.64 0.52 -1.93 0.00 0.00 178.83 177.90 3a1r h MET 29 N -0.04 0.65 -0.21 1.69 2.86 -1.00 -0.51 114.93 118.36 3a1r h MET 29 Ca -0.13 -0.47 -0.04 0.00 -2.06 0.00 0.00 59.70 57.01 3a1r h MET 29 Cb 1.58 0.08 -0.01 0.00 0.06 0.00 0.00 31.60 33.30 3a1r h MET 29 CO 0.16 1.09 -0.06 0.52 1.06 0.00 0.00 176.91 179.68 3a1r h MET 30 N 0.48 0.33 0.10 1.72 2.86 -1.15 -1.47 114.93 117.80 3a1r h MET 30 Ca -0.01 -0.07 -0.15 0.00 -2.06 0.00 0.00 59.70 57.41 3a1r h MET 30 Cb 1.23 -0.05 0.01 0.00 0.06 0.00 0.00 31.60 32.85 3a1r h MET 30 CO 0.13 0.41 -0.71 -0.22 1.06 0.00 0.00 176.91 177.57 3a1r h LYS 31 N 0.31 0.21 -0.74 1.72 3.64 -1.54 -1.27 116.57 118.90 3a1r h LYS 31 Ca 0.07 -0.35 -0.00 0.00 -1.27 0.00 0.00 60.65 59.09 3a1r h LYS 31 Cb 0.32 0.13 -0.04 0.00 -0.41 0.00 0.00 32.23 32.23 3a1r h LYS 31 CO 0.01 1.17 0.44 1.03 -2.27 0.00 0.00 179.45 179.84 3a1r h SER 32 N -0.54 0.88 -0.18 4.20 0.87 -0.97 -2.09 113.55 115.72 3a1r h SER 32 Ca -0.14 -0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.38 3a1r h SER 32 Cb 1.49 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 63.23 3a1r h SER 32 CO 0.09 0.67 0.00 0.54 -0.53 0.00 0.00 176.83 177.60 3a1r n ARG 33 N -4.39 1.49 -3.49 2.24 5.12 -0.56 -4.92 116.66 112.14 3a1r n ARG 33 Ca 0.08 -0.76 -0.21 0.00 -1.93 0.00 0.00 57.85 55.03 3a1r n ARG 33 Cb 0.07 -1.25 0.08 0.00 -1.16 0.00 0.00 32.46 30.19 3a1r n ARG 33 CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 3a1r n ASN 34 N 0.05 -5.47 -0.55 0.55 3.02 -0.78 -4.87 115.26 107.21 3a1r n ASN 34 Ca 0.11 -0.51 0.12 0.00 -0.03 0.00 0.00 54.58 54.26 3a1r n ASN 34 Cb 0.21 -4.74 0.15 0.00 -0.61 0.00 0.00 39.78 34.78 3a1r n ASN 34 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 3a1r n LEU 35 N -4.58 2.01 -0.05 3.41 4.77 -0.48 -4.08 117.00 117.98 3a1r n LEU 35 Ca -0.03 -0.69 0.07 0.00 -0.03 0.00 0.00 56.01 55.32 3a1r n LEU 35 Cb 0.57 -0.02 0.10 0.00 -2.33 0.00 0.00 43.42 41.74 3a1r n LEU 35 CO 0.60 0.36 0.55 0.35 -1.33 0.00 0.00 177.39 177.92 3a1r n THR 36 N 0.19 1.62 0.10 -5.08 -2.24 -1.20 -3.74 114.28 103.93 3a1r n THR 36 Ca 0.12 -1.89 -0.13 0.00 -2.27 0.00 0.00 64.05 59.88 3a1r n THR 36 Cb 0.46 -0.02 -0.08 0.00 -2.10 0.00 0.00 70.33 68.60 3a1r n THR 36 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 3a1r h LYS 37 N 0.01 -0.19 0.01 -0.78 3.64 -1.89 -3.35 116.57 114.02 3a1r h LYS 37 Ca 0.00 0.01 -0.35 0.00 -1.27 0.00 0.00 60.65 59.05 3a1r h LYS 37 Cb 0.85 0.04 -0.06 0.00 -0.41 0.00 0.00 32.23 32.66 3a1r h LYS 37 CO 0.00 -0.00 -2.15 -0.25 -2.27 0.00 0.00 179.45 174.78 3a1r n ASP 38 N -5.11 0.68 -3.75 4.20 8.00 -1.26 -5.04 116.55 114.28 3a1r n ASP 38 Ca -0.09 0.14 -0.07 0.00 0.71 0.00 0.00 54.79 55.48 3a1r n ASP 38 Cb 0.16 0.34 -0.02 0.00 -0.02 0.00 0.00 41.12 41.58 3a1r n ASP 38 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3a1r s ARG 39 N -2.53 1.49 -0.62 -1.24 1.70 -1.26 -5.11 118.95 111.38 3a1r s ARG 39 Ca -0.12 -0.78 -0.25 0.00 -0.47 0.00 0.00 55.73 54.11 3a1r s ARG 39 Cb 0.07 0.53 0.04 0.00 -0.57 0.00 0.00 34.95 35.03 3a1r s ARG 39 CO 0.80 -0.68 1.07 0.00 -1.08 0.00 0.00 175.30 175.41 3a1r n LYS 41 N 8.12 2.77 -0.26 0.00 4.81 -1.25 -4.90 118.16 127.45 3a1r n LYS 41 Ca 0.02 1.00 -0.05 0.00 -0.87 0.00 0.00 58.31 58.42 3a1r n LYS 41 Cb 0.48 -2.89 0.10 0.00 0.02 0.00 0.00 35.03 32.74 3a1r n LYS 41 CO 0.00 0.00 0.00 -1.00 1.17 0.00 0.00 177.40 177.57 3a1r h PRO 42 N 8.10 1.13 -3.09 1.64 0.13 -1.95 -3.44 132.00 134.51 3a1r h PRO 42 Ca -0.46 -0.19 -0.13 0.00 -0.87 0.00 0.00 66.00 64.35 3a1r h PRO 42 Cb 1.22 -0.19 -0.21 0.00 0.13 0.00 0.00 31.00 31.95 3a1r h PRO 42 CO 0.95 0.91 -0.32 0.54 -0.23 0.00 0.00 178.00 179.85 3a1r s VAL 43 N -5.53 0.05 0.06 1.56 0.11 -1.26 -1.44 120.40 113.96 3a1r s VAL 43 Ca -0.12 -0.41 -0.26 0.00 -2.93 0.00 0.00 61.98 58.26 3a1r s VAL 43 Cb 0.16 -0.55 0.07 0.00 -1.53 0.00 0.00 36.38 34.52 3a1r s VAL 43 CO 0.83 -0.23 0.61 0.21 -3.33 0.00 0.00 175.10 173.20 3a1r s ASN 44 N -1.04 -0.58 -0.03 3.54 2.47 -0.82 -5.02 114.94 113.45 3a1r s ASN 44 Ca -0.11 0.29 0.03 0.00 0.42 0.00 0.00 52.86 53.49 3a1r s ASN 44 Cb -0.05 0.56 0.00 0.00 -1.45 0.00 0.00 41.25 40.31 3a1r s ASN 44 CO 0.03 -0.80 -0.12 -0.89 -3.72 0.00 0.00 177.10 171.61 3a1r s THR 45 N -2.61 1.00 -0.09 -5.21 2.01 -1.26 -1.00 115.64 108.47 3a1r s THR 45 Ca -0.04 -0.47 -0.01 0.00 0.31 0.00 0.00 61.69 61.48 3a1r s THR 45 Cb -0.01 -0.88 -0.03 0.00 0.01 0.00 0.00 72.50 71.60 3a1r s THR 45 CO -0.03 0.30 -0.05 -0.36 -0.69 0.00 0.00 174.62 173.79 3a1r s PHE 46 N 0.19 2.99 -0.19 4.92 0.08 -0.40 -4.41 117.98 121.15 3a1r s PHE 46 Ca -0.04 -0.04 -0.05 0.00 0.12 0.00 0.00 56.93 56.91 3a1r s PHE 46 Cb -0.10 -1.78 -0.03 0.00 -0.57 0.00 0.00 43.02 40.54 3a1r s PHE 46 CO 0.01 0.26 0.01 0.08 -0.10 0.00 0.00 175.22 175.48 3a1r s VAL 47 N -0.53 4.18 -1.08 -0.44 1.01 0.17 -0.96 120.40 122.74 3a1r s VAL 47 Ca 0.08 -0.24 -0.04 0.00 0.00 0.00 0.00 61.98 61.77 3a1r s VAL 47 Cb -0.12 -2.87 0.31 0.00 0.00 0.00 0.00 36.38 33.69 3a1r s VAL 47 CO 0.02 0.45 1.49 1.41 0.00 0.00 0.00 175.10 178.47 3a1r n HIS 48 N 3.89 2.26 -4.08 5.22 -0.00 0.08 -1.17 115.22 121.41 3a1r n HIS 48 Ca -0.17 -2.58 -0.11 0.00 -0.00 0.00 0.00 57.72 54.86 3a1r n HIS 48 Cb 0.52 -1.27 -0.07 0.00 -0.00 0.00 0.00 29.99 29.17 3a1r n HIS 48 CO 0.00 0.00 0.00 -1.21 -0.00 0.00 0.00 176.34 175.13 3a1r s GLU 49 N -2.73 1.44 0.50 -0.41 0.41 -1.26 -4.50 118.70 112.15 3a1r s GLU 49 Ca 0.31 -1.44 -0.21 0.00 -0.41 0.00 0.00 54.97 53.23 3a1r s GLU 49 Cb 0.05 0.39 -0.07 0.00 -1.78 0.00 0.00 34.13 32.72 3a1r s GLU 49 CO 0.11 -0.56 1.12 -1.54 -0.49 0.00 0.00 175.26 173.90 3a1r s SER 50 N -3.09 6.04 0.28 -0.19 1.04 -1.26 -4.15 113.70 112.36 3a1r s SER 50 Ca 0.29 2.16 -0.02 0.00 0.48 0.00 0.00 55.95 58.87 3a1r s SER 50 Cb 0.02 -2.58 0.42 0.00 0.10 0.00 0.00 66.02 63.98 3a1r s SER 50 CO 0.11 -1.00 1.91 0.25 0.98 0.00 0.00 173.24 175.49 3a1r h LEU 51 N 1.61 1.02 -0.75 2.42 5.85 -1.98 -2.40 115.31 121.07 3a1r h LEU 51 Ca -0.50 -0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.27 3a1r h LEU 51 Cb 1.25 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 42.00 3a1r h LEU 51 CO 0.59 0.67 0.46 0.00 -0.34 0.00 0.00 178.44 179.82 3a1r h ALA 52 N 1.46 1.00 -0.00 1.25 0.00 -1.99 0.09 119.26 121.07 3a1r h ALA 52 Ca 0.40 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 55.20 3a1r h ALA 52 Cb 0.10 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 3a1r h ALA 52 CO -0.14 0.21 -0.44 -0.44 0.00 0.00 0.00 179.25 178.44 3a1r h ASP 53 N 0.87 0.01 0.20 0.00 3.32 -1.81 -1.76 116.42 117.25 3a1r h ASP 53 Ca 0.32 -0.00 -0.31 0.00 0.02 0.00 0.00 57.03 57.06 3a1r h ASP 53 Cb 0.09 -0.00 0.03 0.00 0.22 0.00 0.00 39.33 39.67 3a1r h ASP 53 CO -0.14 0.45 -1.30 0.58 -1.72 0.00 0.00 179.24 177.11 3a1r h VAL 54 N 0.01 1.30 -0.15 -1.35 2.07 -1.16 -3.21 116.25 113.76 3a1r h VAL 54 Ca -0.00 -2.56 -0.04 0.00 0.82 0.00 0.00 66.70 64.91 3a1r h VAL 54 Cb 0.79 2.79 -0.01 0.00 -1.52 0.00 0.00 31.29 33.34 3a1r h VAL 54 CO 0.06 0.77 -0.11 1.56 0.02 0.00 0.00 177.57 179.87 3a1r h GLN 55 N 0.23 0.23 0.00 1.57 4.20 -0.87 -2.12 115.11 118.35 3a1r h GLN 55 Ca -0.20 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.46 3a1r h GLN 55 Cb 1.98 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 29.73 3a1r h GLN 55 CO 0.25 0.35 0.00 0.00 -0.67 0.00 0.00 178.83 178.75 3a1r h ALA 56 N 1.68 1.00 0.00 3.87 0.00 -1.32 -2.75 119.26 121.73 3a1r h ALA 56 Ca 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 3a1r h ALA 56 Cb 0.33 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 3a1r h ALA 56 CO 0.02 0.00 -0.06 0.28 0.00 0.00 0.00 179.25 179.49 3a1r h VAL 57 N 0.00 0.54 0.00 0.00 2.07 -1.45 -1.71 116.25 115.70 3a1r h VAL 57 Ca 0.00 -0.27 0.00 0.00 0.82 0.00 0.00 66.70 67.25 3a1r h VAL 57 Cb 0.31 1.18 0.00 0.00 -1.52 0.00 0.00 31.29 31.26 3a1r h VAL 57 CO 0.00 0.06 0.00 0.00 0.02 0.00 0.00 177.57 177.65 3a1r n SER 59 N -1.40 2.82 0.00 0.00 7.64 -0.64 -5.00 113.62 117.04 3a1r n SER 59 Ca 0.03 -3.09 0.00 0.00 1.01 0.00 0.00 58.87 56.82 3a1r n SER 59 Cb 0.09 -0.47 0.00 0.00 -1.01 0.00 0.00 64.21 62.82 3a1r n SER 59 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3a1r n GLN 60 N -1.14 0.00 -2.84 1.43 6.02 -0.54 -5.04 117.38 115.27 3a1r n GLN 60 Ca 0.18 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.75 3a1r n GLN 60 Cb 0.73 0.00 -0.04 0.00 1.02 0.00 0.00 30.24 31.95 3a1r n GLN 60 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 3a1r s LYS 61 N 3.92 4.07 -0.03 -1.09 2.20 -1.12 -4.92 119.74 122.78 3a1r s LYS 61 Ca 0.00 0.85 -0.30 0.00 -0.36 0.00 0.00 55.97 56.16 3a1r s LYS 61 Cb 0.00 -3.70 -0.03 0.00 -1.51 0.00 0.00 37.83 32.59 3a1r s LYS 61 CO 0.00 -0.67 1.14 1.21 -0.36 0.00 0.00 175.35 176.66 3a1r s ASN 62 N 1.51 7.14 0.04 1.43 3.04 -1.26 -0.36 114.94 126.47 3a1r s ASN 62 Ca 0.37 1.79 -0.03 0.00 0.04 0.00 0.00 52.86 55.03 3a1r s ASN 62 Cb -0.14 -2.56 -0.02 0.00 -1.54 0.00 0.00 41.25 36.98 3a1r s ASN 62 CO 0.11 -0.49 0.04 0.68 -3.04 0.00 0.00 177.10 174.40 3a1r s VAL 63 N 1.72 0.16 0.23 -5.21 -7.23 -0.14 -4.93 120.40 105.00 3a1r s VAL 63 Ca 0.55 -1.30 -0.30 0.00 -1.81 0.00 0.00 61.98 59.12 3a1r s VAL 63 Cb -0.24 -1.02 -0.09 0.00 0.56 0.00 0.00 36.38 35.59 3a1r s VAL 63 CO 0.24 -0.72 1.06 0.00 -0.31 0.00 0.00 175.10 175.36 3a1r s ALA 64 N -2.93 3.37 1.03 1.32 0.00 -1.26 -3.16 121.76 120.13 3a1r s ALA 64 Ca -0.02 0.79 -0.14 0.00 0.00 0.00 0.00 51.96 52.59 3a1r s ALA 64 Cb 0.01 -3.30 0.21 0.00 0.00 0.00 0.00 23.12 20.03 3a1r s ALA 64 CO -0.06 -0.08 1.11 0.00 0.00 0.00 0.00 175.76 176.72 3a1r h LYS 66 N -2.00 0.77 -0.07 0.00 1.57 -1.92 -1.53 116.57 113.40 3a1r h LYS 66 Ca -0.52 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.21 3a1r h LYS 66 Cb 1.32 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 33.46 3a1r h LYS 66 CO 0.53 0.51 0.00 0.27 -0.57 0.00 0.00 179.45 180.20 3a1r n ASN 67 N -4.49 1.03 0.00 0.86 6.94 -1.26 -4.93 115.26 113.41 3a1r n ASN 67 Ca 0.12 -1.50 0.00 0.00 -0.02 0.00 0.00 54.58 53.17 3a1r n ASN 67 Cb 0.25 -0.04 0.00 0.00 -2.36 0.00 0.00 39.78 37.62 3a1r n ASN 67 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3a1r n GLY 68 N 1.05 3.31 3.63 4.83 0.00 -0.58 -5.07 105.19 112.36 3a1r n GLY 68 Ca 0.17 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 3a1r n GLY 68 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3a1r n GLN 69 N -1.69 0.47 -0.49 1.61 6.02 -1.26 -4.60 117.38 117.43 3a1r n GLN 69 Ca 0.00 0.22 0.07 0.00 -0.01 0.00 0.00 57.00 57.28 3a1r n GLN 69 Cb 0.00 -2.26 0.26 0.00 1.02 0.00 0.00 30.24 29.26 3a1r n GLN 69 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 3a1r n THR 70 N -2.64 2.34 -1.44 5.09 -2.24 -1.26 -0.55 114.28 113.57 3a1r n THR 70 Ca 0.13 -1.93 -0.22 0.00 -2.27 0.00 0.00 64.05 59.76 3a1r n THR 70 Cb 0.50 -0.27 0.13 0.00 -2.10 0.00 0.00 70.33 68.59 3a1r n THR 70 CO 0.00 0.00 0.00 -0.46 -0.57 0.00 0.00 175.07 174.04 3a1r n ASN 71 N -0.53 4.82 -4.63 3.42 6.94 -1.26 -4.80 115.26 119.22 3a1r n ASN 71 Ca 0.23 -3.74 -0.29 0.00 -0.02 0.00 0.00 54.58 50.76 3a1r n ASN 71 Cb 0.92 -0.76 -0.09 0.00 -2.36 0.00 0.00 39.78 37.50 3a1r n ASN 71 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3a1r s TYR 73 N -1.36 0.39 -0.10 0.00 1.51 0.15 -0.97 117.35 116.98 3a1r s TYR 73 Ca 0.24 -0.27 -0.01 0.00 -1.01 0.00 0.00 57.07 56.02 3a1r s TYR 73 Cb -0.11 -0.25 -0.03 0.00 -0.11 0.00 0.00 41.96 41.46 3a1r s TYR 73 CO 0.16 -0.06 -0.04 -1.14 -1.11 0.00 0.00 175.55 173.36 3a1r s GLN 74 N -0.77 3.06 0.27 -0.62 0.74 0.51 -1.35 119.66 121.51 3a1r s GLN 74 Ca -0.05 -0.51 -0.29 0.00 0.05 0.00 0.00 55.36 54.56 3a1r s GLN 74 Cb -0.05 -2.73 -0.09 0.00 1.10 0.00 0.00 33.01 31.23 3a1r s GLN 74 CO -0.00 0.56 1.21 -1.54 -0.55 0.00 0.00 175.29 174.96 3a1r s SER 75 N -0.50 7.04 0.22 6.67 1.04 -0.39 -2.78 113.70 125.01 3a1r s SER 75 Ca 0.08 2.41 -0.06 0.00 0.48 0.00 0.00 55.95 58.85 3a1r s SER 75 Cb -0.12 -2.63 0.20 0.00 0.10 0.00 0.00 66.02 63.57 3a1r s SER 75 CO 0.02 -0.35 1.77 1.88 0.98 0.00 0.00 173.24 177.54 3a1r h TYR 76 N 4.13 1.14 -1.95 5.02 0.05 -1.95 -3.43 116.97 119.98 3a1r h TYR 76 Ca -0.47 -0.10 -0.52 0.00 0.05 0.00 0.00 58.73 57.69 3a1r h TYR 76 Cb 1.22 -0.34 -0.06 0.00 1.01 0.00 0.00 36.73 38.56 3a1r h TYR 76 CO 0.59 0.89 -0.51 -1.12 -1.05 0.00 0.00 178.16 176.96 3a1r s SER 77 N -6.43 5.03 0.53 3.88 0.01 -1.26 -5.08 113.70 110.38 3a1r s SER 77 Ca -0.12 -0.57 -0.16 0.00 1.31 0.00 0.00 55.95 56.41 3a1r s SER 77 Cb 0.15 -0.94 -0.07 0.00 0.21 0.00 0.00 66.02 65.37 3a1r s SER 77 CO 0.83 -0.25 0.99 0.42 0.41 0.00 0.00 173.24 175.65 3a1r s THR 78 N -2.32 4.55 0.10 1.44 -4.23 -1.26 -4.57 115.64 109.34 3a1r s THR 78 Ca 0.38 1.18 0.03 0.00 -1.18 0.00 0.00 61.69 62.10 3a1r s THR 78 Cb -0.05 -3.73 -0.04 0.00 1.34 0.00 0.00 72.50 70.02 3a1r s THR 78 CO 0.24 -0.74 -0.10 -0.04 -0.54 0.00 0.00 174.62 173.45 3a1r s MET 79 N -4.18 0.86 -0.17 3.99 -1.94 0.32 -4.89 119.30 113.28 3a1r s MET 79 Ca 0.59 -1.21 -0.29 0.00 -1.71 0.00 0.00 55.69 53.07 3a1r s MET 79 Cb -0.10 -0.49 -0.00 0.00 2.01 0.00 0.00 34.83 36.24 3a1r s MET 79 CO 0.34 0.07 1.08 0.45 -0.01 0.00 0.00 175.02 176.94 3a1r s SER 80 N -2.59 7.11 0.13 3.03 0.15 -1.26 -1.68 113.70 118.59 3a1r s SER 80 Ca 0.07 1.50 0.02 0.00 0.70 0.00 0.00 55.95 58.24 3a1r s SER 80 Cb -0.01 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.71 3a1r s SER 80 CO -0.01 -0.62 -0.05 0.27 1.20 0.00 0.00 173.24 174.04 3a1r s ILE 81 N 2.86 0.74 -0.08 6.45 -4.36 -0.20 -0.74 121.20 125.86 3a1r s ILE 81 Ca 0.48 -1.96 -0.00 0.00 -0.26 0.00 0.00 60.65 58.90 3a1r s ILE 81 Cb -0.18 -1.85 0.02 0.00 1.25 0.00 0.00 42.46 41.71 3a1r s ILE 81 CO 0.12 -0.72 -0.05 -0.89 0.24 0.00 0.00 174.94 173.63 3a1r s THR 82 N -3.60 0.75 -0.15 8.37 2.01 -0.14 -1.75 115.64 121.12 3a1r s THR 82 Ca 0.16 -0.15 -0.12 0.00 0.31 0.00 0.00 61.69 61.89 3a1r s THR 82 Cb 0.05 -0.80 -0.05 0.00 0.01 0.00 0.00 72.50 71.71 3a1r s THR 82 CO -0.01 0.31 0.25 -1.81 -0.69 0.00 0.00 174.62 172.67 3a1r s ASP 83 N 1.57 6.41 -0.16 3.53 -0.00 0.67 -1.28 116.67 127.40 3a1r s ASP 83 Ca 0.01 0.47 -0.01 0.00 -0.00 0.00 0.00 52.55 53.02 3a1r s ASP 83 Cb -0.13 -2.16 -0.01 0.00 -0.00 0.00 0.00 42.92 40.63 3a1r s ASP 83 CO -0.05 0.16 -0.13 0.00 -0.00 0.00 0.00 175.17 175.15 3a1r s ARG 85 N 0.76 0.79 0.23 0.00 3.52 -0.97 -1.95 118.95 121.33 3a1r s ARG 85 Ca -0.05 -0.07 -0.32 0.00 -0.13 0.00 0.00 55.73 55.16 3a1r s ARG 85 Cb -0.15 -0.85 -0.13 0.00 -1.56 0.00 0.00 34.95 32.26 3a1r s ARG 85 CO 0.01 -0.11 1.54 -1.91 -0.81 0.00 0.00 175.30 174.02 3a1r n GLU 86 N 4.19 2.33 -2.50 5.12 2.13 -0.52 -0.43 120.64 130.96 3a1r n GLU 86 Ca -0.23 0.83 -0.24 0.00 0.66 0.00 0.00 57.16 58.19 3a1r n GLU 86 Cb 0.51 -2.57 0.09 0.00 0.27 0.00 0.00 31.44 29.74 3a1r n GLU 86 CO 0.00 0.00 0.00 0.95 -0.41 0.00 0.00 177.13 177.67 3a1r s THR 87 N 0.35 2.25 0.10 6.31 -4.23 -0.69 -4.83 115.64 114.90 3a1r s THR 87 Ca 0.71 -0.53 0.31 0.00 -1.18 0.00 0.00 61.69 61.00 3a1r s THR 87 Cb -0.60 -2.73 0.35 0.00 1.34 0.00 0.00 72.50 70.86 3a1r s THR 87 CO 0.44 0.00 1.93 1.23 -0.54 0.00 0.00 174.62 177.68 3a1r h GLY 88 N -0.49 0.00 -0.67 3.99 0.00 -1.94 -2.84 103.07 101.11 3a1r h GLY 88 Ca -0.39 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.94 3a1r h GLY 88 CO 0.45 0.00 0.00 1.44 0.00 0.00 0.00 176.54 178.43 3a1r n SER 89 N -3.18 1.64 -4.71 0.19 7.64 -1.26 -4.90 113.62 109.03 3a1r n SER 89 Ca 0.01 -1.60 -0.42 0.00 1.01 0.00 0.00 58.87 57.86 3a1r n SER 89 Cb 0.34 -0.05 -0.03 0.00 -1.01 0.00 0.00 64.21 63.47 3a1r n SER 89 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 3a1r s SER 90 N -1.82 6.95 -0.21 6.43 0.15 -1.07 -4.82 113.70 119.30 3a1r s SER 90 Ca 0.36 2.16 -0.05 0.00 0.70 0.00 0.00 55.95 59.12 3a1r s SER 90 Cb 0.20 -2.58 0.11 0.00 -1.71 0.00 0.00 66.02 62.03 3a1r s SER 90 CO 0.31 -0.57 0.38 -0.75 1.20 0.00 0.00 173.24 173.81 3a1r s LYS 91 N 1.14 0.32 0.30 5.44 2.20 -1.05 -4.89 119.74 123.19 3a1r s LYS 91 Ca 0.62 0.76 -0.28 0.00 -0.36 0.00 0.00 55.97 56.71 3a1r s LYS 91 Cb -0.33 -0.10 -0.14 0.00 -1.51 0.00 0.00 37.83 35.75 3a1r s LYS 91 CO 0.29 -0.44 1.05 0.98 -0.36 0.00 0.00 175.35 176.87 3a1r n TYR 92 N 5.37 1.42 1.76 4.03 9.36 -1.26 -0.74 117.16 137.10 3a1r n TYR 92 Ca -0.06 0.68 0.13 0.00 3.32 0.00 0.00 57.90 61.97 3a1r n TYR 92 Cb 0.50 -2.27 0.65 0.00 -0.63 0.00 0.00 39.34 37.59 3a1r n TYR 92 CO 0.00 0.00 0.00 -0.35 0.22 0.00 0.00 176.86 176.73 3a1r n PRO 93 N 0.68 1.27 -2.86 2.98 -0.04 -1.26 -4.96 135.00 130.81 3a1r n PRO 93 Ca 0.09 -0.39 -0.44 0.00 -0.04 0.00 0.00 63.50 62.72 3a1r n PRO 93 Cb 0.33 -1.42 0.00 0.00 -0.04 0.00 0.00 33.50 32.37 3a1r n PRO 93 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 3a1r n ASN 94 N -0.47 5.53 -4.76 3.54 3.02 0.08 -5.01 115.26 117.20 3a1r n ASN 94 Ca 0.19 -3.13 -0.40 0.00 -0.03 0.00 0.00 54.58 51.20 3a1r n ASN 94 Cb 0.19 -1.43 -0.04 0.00 -0.61 0.00 0.00 39.78 37.89 3a1r n ASN 94 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3a1r s ALA 96 N -1.07 1.33 0.05 0.00 0.00 -1.26 -4.93 121.76 115.87 3a1r s ALA 96 Ca 0.46 -0.81 0.01 0.00 0.00 0.00 0.00 51.96 51.62 3a1r s ALA 96 Cb -0.34 -0.27 -0.03 0.00 0.00 0.00 0.00 23.12 22.48 3a1r s ALA 96 CO 0.44 0.29 -0.05 0.71 0.00 0.00 0.00 175.76 177.16 3a1r s TYR 97 N -0.65 0.57 -0.19 0.00 2.02 -1.26 -1.70 117.35 116.14 3a1r s TYR 97 Ca 0.04 -0.77 -0.09 0.00 -0.37 0.00 0.00 57.07 55.88 3a1r s TYR 97 Cb -0.07 -0.37 -0.05 0.00 -0.40 0.00 0.00 41.96 41.07 3a1r s TYR 97 CO 0.01 -0.22 0.13 0.21 -1.57 0.00 0.00 175.55 174.11 3a1r s LYS 98 N -2.76 4.07 -0.22 -0.62 2.20 0.43 -4.68 119.74 118.16 3a1r s LYS 98 Ca -0.02 -0.22 -0.12 0.00 -0.36 0.00 0.00 55.97 55.25 3a1r s LYS 98 Cb -0.01 -3.37 -0.05 0.00 -1.51 0.00 0.00 37.83 32.89 3a1r s LYS 98 CO -0.04 0.36 0.24 0.99 -0.36 0.00 0.00 175.35 176.54 3a1r s THR 99 N 0.17 5.31 -0.13 3.43 2.01 -1.26 -2.30 115.64 122.87 3a1r s THR 99 Ca 0.09 0.36 0.00 0.00 0.31 0.00 0.00 61.69 62.45 3a1r s THR 99 Cb -0.11 -3.57 0.02 0.00 0.01 0.00 0.00 72.50 68.85 3a1r s THR 99 CO -0.01 0.32 -0.12 -0.89 -0.69 0.00 0.00 174.62 173.24 3a1r s THR 100 N 1.06 1.33 -0.15 -0.82 2.01 -0.33 -4.98 115.64 113.76 3a1r s THR 100 Ca 0.11 -0.49 -0.08 0.00 0.31 0.00 0.00 61.69 61.54 3a1r s THR 100 Cb -0.14 -1.28 -0.04 0.00 0.01 0.00 0.00 72.50 71.05 3a1r s THR 100 CO 0.05 0.42 0.13 -1.58 -0.69 0.00 0.00 174.62 172.95 3a1r s GLN 101 N 1.48 3.74 0.29 4.92 2.00 -1.26 -0.24 119.66 130.58 3a1r s GLN 101 Ca 0.03 -0.18 -0.19 0.00 -2.00 0.00 0.00 55.36 53.01 3a1r s GLN 101 Cb -0.13 -3.27 0.02 0.00 0.80 0.00 0.00 33.01 30.43 3a1r s GLN 101 CO -0.08 0.57 0.70 0.00 -0.50 0.00 0.00 175.29 175.98 3a1r s ALA 102 N -0.43 -1.05 -0.27 1.58 0.00 -0.72 -5.01 121.76 115.86 3a1r s ALA 102 Ca 0.12 -0.42 0.03 0.00 0.00 0.00 0.00 51.96 51.68 3a1r s ALA 102 Cb -0.12 0.86 0.06 0.00 0.00 0.00 0.00 23.12 23.93 3a1r s ALA 102 CO 0.01 -1.01 -0.08 -0.80 0.00 0.00 0.00 175.76 173.88 3a1r s ASN 103 N -2.95 4.39 0.13 0.00 -0.87 -1.26 -1.03 114.94 113.36 3a1r s ASN 103 Ca 0.13 -1.45 -0.01 0.00 -1.57 0.00 0.00 52.86 49.96 3a1r s ASN 103 Cb -0.05 -1.50 -0.04 0.00 -0.02 0.00 0.00 41.25 39.64 3a1r s ASN 103 CO 0.08 -0.22 0.05 -0.54 -2.57 0.00 0.00 177.10 173.90 3a1r s LYS 104 N 1.13 0.95 0.40 -0.60 -0.14 -0.68 -4.80 119.74 115.99 3a1r s LYS 104 Ca -0.06 -1.45 -0.23 0.00 -1.36 0.00 0.00 55.97 52.87 3a1r s LYS 104 Cb -0.20 0.18 -0.10 0.00 -1.68 0.00 0.00 37.83 36.03 3a1r s LYS 104 CO -0.06 -0.24 0.96 -1.01 -0.76 0.00 0.00 175.35 174.24 3a1r s HIS 105 N -4.00 3.40 0.17 3.18 3.76 -1.26 -0.52 115.29 120.01 3a1r s HIS 105 Ca 0.24 1.66 0.09 0.00 -0.15 0.00 0.00 55.06 56.90 3a1r s HIS 105 Cb 0.07 -2.90 -0.04 0.00 1.11 0.00 0.00 32.58 30.82 3a1r s HIS 105 CO 0.02 -0.09 -0.12 0.96 -0.85 0.00 0.00 174.74 174.66 3a1r s ILE 106 N -1.97 3.09 -0.13 0.60 -4.36 -1.26 -1.30 121.20 115.87 3a1r s ILE 106 Ca 0.59 -1.64 0.01 0.00 -0.26 0.00 0.00 60.65 59.34 3a1r s ILE 106 Cb -0.13 -2.51 0.02 0.00 1.25 0.00 0.00 42.46 41.09 3a1r s ILE 106 CO 0.17 -0.07 -0.13 -0.63 0.24 0.00 0.00 174.94 174.52 3a1r s ILE 107 N -1.60 1.43 0.15 8.37 1.01 0.34 -1.26 121.20 129.65 3a1r s ILE 107 Ca 0.23 -0.57 0.07 0.00 0.00 0.00 0.00 60.65 60.38 3a1r s ILE 107 Cb -0.09 -1.35 -0.04 0.00 0.01 0.00 0.00 42.46 40.99 3a1r s ILE 107 CO 0.14 0.43 -0.15 0.68 0.00 0.00 0.00 174.94 176.05 3a1r s VAL 108 N 1.32 1.49 -0.09 2.92 -7.23 -0.45 -0.81 120.40 117.55 3a1r s VAL 108 Ca 0.00 -1.89 -0.09 0.00 -1.81 0.00 0.00 61.98 58.19 3a1r s VAL 108 Cb -0.14 -1.73 -0.04 0.00 0.56 0.00 0.00 36.38 35.03 3a1r s VAL 108 CO -0.07 -0.47 0.20 0.00 -0.31 0.00 0.00 175.10 174.46 3a1r s ALA 109 N -2.41 3.84 0.08 1.32 0.00 -0.38 -0.67 121.76 123.54 3a1r s ALA 109 Ca 0.14 -0.54 0.10 0.00 0.00 0.00 0.00 51.96 51.65 3a1r s ALA 109 Cb -0.03 -2.07 -0.03 0.00 0.00 0.00 0.00 23.12 20.99 3a1r s ALA 109 CO 0.04 0.59 -0.25 0.00 0.00 0.00 0.00 175.76 176.14 3a1r s GLU 111 N -1.61 1.11 0.24 0.00 2.02 -0.67 -4.91 118.70 114.87 3a1r s GLU 111 Ca 0.12 -0.85 0.00 0.00 0.02 0.00 0.00 54.97 54.25 3a1r s GLU 111 Cb -0.10 0.44 0.00 0.00 0.10 0.00 0.00 34.13 34.58 3a1r s GLU 111 CO 0.04 -0.43 0.00 0.41 0.02 0.00 0.00 175.26 175.30 3a1r n GLY 112 N -0.22 -2.58 2.68 -1.39 0.00 -1.26 -2.15 105.19 100.27 3a1r n GLY 112 Ca -0.13 -1.67 -0.22 0.00 0.00 0.00 0.00 46.02 44.00 3a1r n GLY 112 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3a1r s ASN 113 N -2.28 2.18 0.49 1.61 2.47 -1.26 -2.66 114.94 115.49 3a1r s ASN 113 Ca 0.00 -0.74 -0.23 0.00 0.42 0.00 0.00 52.86 52.31 3a1r s ASN 113 Cb 0.00 0.16 -0.08 0.00 -1.45 0.00 0.00 41.25 39.88 3a1r s ASN 113 CO 0.00 -0.38 1.15 -2.65 -3.72 0.00 0.00 177.10 171.50 3a1r n PRO 114 N 5.29 1.50 -2.48 0.43 -0.02 -1.26 -5.09 135.00 133.37 3a1r n PRO 114 Ca -0.05 0.55 -0.42 0.00 -2.02 0.00 0.00 63.50 61.56 3a1r n PRO 114 Cb 0.46 -2.28 -0.02 0.00 -0.02 0.00 0.00 33.50 31.63 3a1r n PRO 114 CO 0.00 0.00 0.00 -0.47 1.98 0.00 0.00 175.50 177.01 3a1r s TYR 115 N -1.31 2.43 0.18 6.00 5.04 -1.09 -4.90 117.35 123.71 3a1r s TYR 115 Ca 0.67 0.44 0.03 0.00 -2.44 0.00 0.00 57.07 55.76 3a1r s TYR 115 Cb -0.48 -4.45 -0.05 0.00 0.35 0.00 0.00 41.96 37.33 3a1r s TYR 115 CO 0.54 -1.81 -0.01 0.14 -1.34 0.00 0.00 175.55 173.06 3a1r s VAL 116 N 5.55 0.83 0.22 3.14 -7.23 -0.91 -4.87 120.40 117.12 3a1r s VAL 116 Ca 0.48 -2.00 -0.30 0.00 -1.81 0.00 0.00 61.98 58.35 3a1r s VAL 116 Cb -0.09 -2.14 -0.09 0.00 0.56 0.00 0.00 36.38 34.61 3a1r s VAL 116 CO 0.25 -0.47 1.39 -2.84 -0.31 0.00 0.00 175.10 173.12 3a1r s PRO 117 N -3.88 4.31 0.00 4.82 0.02 -1.26 -1.66 135.00 137.35 3a1r s PRO 117 Ca 0.24 2.20 0.00 0.00 0.02 0.00 0.00 61.00 63.46 3a1r s PRO 117 Cb 0.06 -3.15 0.00 0.00 0.02 0.00 0.00 34.50 31.43 3a1r s PRO 117 CO 0.05 -0.36 0.35 1.33 -0.33 0.00 0.00 177.00 178.04 3a1r n VAL 118 N 2.57 0.12 -3.64 3.83 0.24 -0.25 -4.53 118.33 116.68 3a1r n VAL 118 Ca 0.07 -0.27 -0.10 0.00 -2.04 0.00 0.00 64.34 62.00 3a1r n VAL 118 Cb 0.41 1.35 -0.07 0.00 -1.47 0.00 0.00 33.84 34.07 3a1r n VAL 118 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 3a1r s HIS 119 N -0.12 -0.74 -0.35 6.34 5.65 -1.22 -4.80 115.29 120.05 3a1r s HIS 119 Ca 0.00 1.67 -0.16 0.00 0.25 0.00 0.00 55.06 56.82 3a1r s HIS 119 Cb 0.00 0.39 -0.01 0.00 -1.18 0.00 0.00 32.58 31.78 3a1r s HIS 119 CO 0.00 -0.36 0.39 0.12 -0.65 0.00 0.00 174.74 174.24 3a1r s PHE 120 N 0.73 3.20 -0.16 3.88 2.19 -1.26 -1.25 117.98 125.31 3a1r s PHE 120 Ca -0.02 -0.05 -0.16 0.00 0.33 0.00 0.00 56.93 57.03 3a1r s PHE 120 Cb -0.05 -2.73 -0.23 0.00 -1.31 0.00 0.00 43.02 38.71 3a1r s PHE 120 CO -0.07 -0.48 0.33 0.22 1.83 0.00 0.00 175.22 177.04 3a1r h ASP 121 N 8.50 0.19 -5.80 6.13 3.58 -1.32 -3.49 116.42 124.21 3a1r h ASP 121 Ca -0.29 -0.71 0.33 0.00 0.42 0.00 0.00 57.03 56.78 3a1r h ASP 121 Cb 1.14 -0.06 -0.12 0.00 1.72 0.00 0.00 39.33 42.01 3a1r h ASP 121 CO 0.72 1.62 0.84 0.00 -2.88 0.00 0.00 179.24 179.54 3a1r s ALA 122 N -2.44 -2.27 -0.06 -0.78 0.00 -1.09 -4.93 121.76 110.18 3a1r s ALA 122 Ca -0.25 0.67 0.04 0.00 0.00 0.00 0.00 51.96 52.42 3a1r s ALA 122 Cb 0.06 0.38 0.00 0.00 0.00 0.00 0.00 23.12 23.56 3a1r s ALA 122 CO 0.68 -1.06 -0.18 -1.54 0.00 0.00 0.00 175.76 173.66 3a1r s SER 123 N -3.03 2.33 0.00 0.00 1.04 -1.26 -0.50 113.70 112.28 3a1r s SER 123 Ca 0.15 -0.40 0.00 0.00 0.48 0.00 0.00 55.95 56.18 3a1r s SER 123 Cb 0.05 -0.88 0.00 0.00 0.10 0.00 0.00 66.02 65.29 3a1r s SER 123 CO -0.04 0.13 0.15 1.33 0.98 0.00 0.00 173.24 175.79