#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jup s THR 10 N 0.00 1.99 0.28 -0.44 -4.23 -1.26 -5.05 115.64 106.92 3jup s THR 10 Ca 0.00 -2.20 0.26 0.00 -1.18 0.00 0.00 61.69 58.57 3jup s THR 10 Cb 0.00 -2.08 0.26 0.00 1.34 0.00 0.00 72.50 72.03 3jup s THR 10 CO 0.00 -0.46 1.95 0.77 -0.54 0.00 0.00 174.62 176.34 3jup h SER 11 N 2.65 0.00 -0.58 3.99 4.64 -2.05 -1.59 113.55 120.60 3jup h SER 11 Ca -0.40 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 60.86 3jup h SER 11 Cb 1.23 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.29 3jup h SER 11 CO 0.58 0.18 0.14 -0.33 -0.87 0.00 0.00 176.83 176.53 3jup h GLU 12 N 0.00 0.94 -0.00 4.77 4.39 -1.99 0.07 114.58 122.76 3jup h GLU 12 Ca -0.00 -0.23 -0.18 0.00 0.34 0.00 0.00 59.36 59.29 3jup h GLU 12 Cb 0.54 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.05 3jup h GLU 12 CO 0.02 0.87 -0.82 -0.91 -1.16 0.00 0.00 179.01 177.02 3jup h ASN 13 N 0.85 0.10 -0.80 1.42 2.35 -1.83 -2.67 115.58 115.00 3jup h ASN 13 Ca 0.18 -0.08 -0.05 0.00 -0.55 0.00 0.00 56.30 55.81 3jup h ASN 13 Cb 0.36 -0.03 -0.04 0.00 0.05 0.00 0.00 38.32 38.66 3jup h ASN 13 CO 0.00 0.87 0.32 0.03 -1.65 0.00 0.00 177.43 177.00 3jup h ARG 14 N 0.04 1.19 -0.46 0.81 3.08 -1.23 -1.20 114.38 116.62 3jup h ARG 14 Ca -0.02 -0.22 0.02 0.00 0.07 0.00 0.00 59.98 59.83 3jup h ARG 14 Cb 1.43 -0.19 -0.03 0.00 0.08 0.00 0.00 29.97 31.26 3jup h ARG 14 CO 0.11 0.97 0.28 0.00 -1.07 0.00 0.00 179.97 180.26 3jup h ALA 15 N 1.17 0.58 0.31 0.04 0.00 -0.86 0.19 119.26 120.69 3jup h ALA 15 Ca 0.27 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.15 3jup h ALA 15 Cb 0.22 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.87 3jup h ALA 15 CO -0.02 -0.03 -0.15 1.96 0.00 0.00 0.00 179.25 181.01 3jup h GLN 16 N 0.56 -0.40 -0.42 0.00 4.20 -1.36 0.11 115.11 117.80 3jup h GLN 16 Ca 0.18 0.03 0.09 0.00 0.06 0.00 0.00 58.65 59.00 3jup h GLN 16 Cb -0.01 0.09 -0.09 0.00 0.30 0.00 0.00 27.48 27.77 3jup h GLN 16 CO -0.07 -0.15 -0.23 0.28 -0.67 0.00 0.00 178.83 177.99 3jup h VAL 17 N -0.61 0.36 -0.70 -0.54 2.07 -1.23 0.14 116.25 115.75 3jup h VAL 17 Ca -0.04 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.55 3jup h VAL 17 Cb 0.44 0.36 -0.06 0.00 -1.52 0.00 0.00 31.29 30.51 3jup h VAL 17 CO 0.07 0.00 0.37 0.00 0.02 0.00 0.00 177.57 178.03 3jup h ALA 18 N 1.10 0.95 -0.18 1.67 0.00 -0.75 -1.06 119.26 120.99 3jup h ALA 18 Ca 0.20 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.16 3jup h ALA 18 Cb 0.46 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 3jup h ALA 18 CO -0.51 0.01 0.06 0.00 0.00 0.00 0.00 179.25 178.82 3jup h ALA 19 N 1.39 0.20 -0.82 0.00 0.00 0.03 -1.30 119.26 118.75 3jup h ALA 19 Ca 0.33 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.25 3jup h ALA 19 Cb 0.27 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 3jup h ALA 19 CO -0.22 -0.37 0.49 -0.09 0.00 0.00 0.00 179.25 179.06 3jup h ARG 20 N 0.15 1.12 -0.33 0.00 2.43 -0.39 -0.67 114.38 116.69 3jup h ARG 20 Ca 0.07 -0.11 -0.06 0.00 -0.81 0.00 0.00 59.98 59.08 3jup h ARG 20 Cb 0.04 -0.23 -0.01 0.00 -0.42 0.00 0.00 29.97 29.34 3jup h ARG 20 CO -0.07 0.79 -0.03 0.37 -1.51 0.00 0.00 179.97 179.52 3jup h GLN 21 N 1.13 0.61 -0.22 0.20 4.15 -0.93 0.15 115.11 120.20 3jup h GLN 21 Ca 0.30 -0.21 -0.02 0.00 0.77 0.00 0.00 58.65 59.48 3jup h GLN 21 Cb -0.04 -0.05 -0.01 0.00 0.21 0.00 0.00 27.48 27.60 3jup h GLN 21 CO -0.05 0.76 0.05 1.25 -1.93 0.00 0.00 178.83 178.91 3jup h HIS 22 N 0.40 0.38 -0.38 3.99 2.76 -1.10 -2.52 115.15 118.68 3jup h HIS 22 Ca 0.09 -0.05 0.04 0.00 -2.20 0.00 0.00 60.37 58.26 3jup h HIS 22 Cb 0.51 -0.11 -0.04 0.00 1.55 0.00 0.00 27.41 29.32 3jup h HIS 22 CO 0.04 0.47 0.13 -0.91 -1.30 0.00 0.00 177.93 176.36 3jup h ASN 23 N 0.18 0.14 -0.84 3.26 2.35 -1.05 -2.39 115.58 117.23 3jup h ASN 23 Ca 0.07 0.04 0.06 0.00 -0.55 0.00 0.00 56.30 55.92 3jup h ASN 23 Cb 0.28 0.03 -0.06 0.00 0.05 0.00 0.00 38.32 38.62 3jup h ASN 23 CO 0.00 0.12 0.52 -0.09 -1.65 0.00 0.00 177.43 176.33 3jup h ARG 24 N 0.29 0.94 -0.91 0.81 2.43 -0.90 -0.44 114.38 116.59 3jup h ARG 24 Ca 0.17 -0.06 0.05 0.00 -0.81 0.00 0.00 59.98 59.34 3jup h ARG 24 Cb 0.15 -0.21 -0.06 0.00 -0.42 0.00 0.00 29.97 29.43 3jup h ARG 24 CO -0.18 0.62 0.60 -0.22 -1.51 0.00 0.00 179.97 179.28 3jup h LYS 25 N 0.97 1.05 -0.31 0.20 1.63 -1.07 -0.35 116.57 118.68 3jup h LYS 25 Ca 0.36 -0.06 -0.18 0.00 -0.85 0.00 0.00 60.65 59.92 3jup h LYS 25 Cb 0.14 -0.24 -0.00 0.00 -0.60 0.00 0.00 32.23 31.53 3jup h LYS 25 CO -0.16 0.69 -0.52 0.82 -3.45 0.00 0.00 179.45 176.83 3jup h ILE 26 N 1.08 1.27 -0.46 2.00 1.08 -0.68 -1.06 117.51 120.73 3jup h ILE 26 Ca 0.38 -1.70 0.04 0.00 -0.39 0.00 0.00 64.86 63.20 3jup h ILE 26 Cb 0.13 1.58 -0.04 0.00 -3.07 0.00 0.00 36.82 35.41 3jup h ILE 26 CO -0.13 0.56 0.23 0.58 -0.69 0.00 0.00 178.15 178.69 3jup h VAL 27 N 0.69 0.96 -0.47 1.67 2.07 -0.80 0.68 116.25 121.05 3jup h VAL 27 Ca 0.02 -0.16 -0.00 0.00 0.82 0.00 0.00 66.70 67.39 3jup h VAL 27 Cb 1.12 0.46 -0.02 0.00 -1.52 0.00 0.00 31.29 31.33 3jup h VAL 27 CO 0.12 0.08 0.29 -0.33 0.02 0.00 0.00 177.57 177.75 3jup h GLU 28 N 0.46 0.63 -0.47 1.57 4.39 -0.91 -0.90 114.58 119.36 3jup h GLU 28 Ca 0.20 -0.05 0.01 0.00 0.34 0.00 0.00 59.36 59.86 3jup h GLU 28 Cb 0.12 -0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 28.60 3jup h GLU 28 CO -0.15 0.45 0.29 0.37 -1.16 0.00 0.00 179.01 178.82 3jup h GLN 29 N 0.63 0.58 -0.09 2.33 4.15 -0.88 -1.58 115.11 120.25 3jup h GLN 29 Ca 0.17 -0.03 0.04 0.00 0.77 0.00 0.00 58.65 59.59 3jup h GLN 29 Cb -0.02 -0.13 -0.05 0.00 0.21 0.00 0.00 27.48 27.49 3jup h GLN 29 CO -0.03 0.38 -0.20 -0.92 -1.93 0.00 0.00 178.83 176.13 3jup h TYR 30 N 0.59 -0.51 0.00 3.99 3.20 -0.44 -1.70 116.97 122.10 3jup h TYR 30 Ca 0.18 0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.07 3jup h TYR 30 Cb -0.03 0.24 0.00 0.00 1.54 0.00 0.00 36.73 38.48 3jup h TYR 30 CO -0.06 -0.27 0.00 0.52 -1.64 0.00 0.00 178.16 176.71 3jup h MET 31 N -0.27 0.00 -0.25 1.82 2.86 -0.93 -2.38 114.93 115.79 3jup h MET 31 Ca 0.09 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.73 3jup h MET 31 Cb 0.39 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.05 3jup h MET 31 CO -0.25 0.00 0.00 0.72 1.06 0.00 0.00 176.91 178.44 3jup n HIS 32 N -2.85 0.30 -2.29 -0.22 8.25 -0.62 -4.61 115.22 113.18 3jup n HIS 32 Ca 0.01 -0.17 -0.43 0.00 -0.26 0.00 0.00 57.72 56.88 3jup n HIS 32 Cb 0.27 -0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.35 3jup n HIS 32 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 3jup s THR 33 N -1.55 4.01 0.23 1.59 2.01 -0.71 -5.01 115.64 116.22 3jup s THR 33 Ca 0.32 1.27 0.00 0.00 0.31 0.00 0.00 61.69 63.60 3jup s THR 33 Cb 0.20 -3.82 -0.04 0.00 0.01 0.00 0.00 72.50 68.85 3jup s THR 33 CO 0.29 -0.08 0.13 -0.13 -0.69 0.00 0.00 174.62 174.13 3jup s ARG 34 N 3.32 1.32 2.00 4.92 0.52 -1.26 -4.80 118.95 124.96 3jup s ARG 34 Ca 0.61 -1.71 0.00 0.00 -0.52 0.00 0.00 55.73 54.11 3jup s ARG 34 Cb -0.26 0.06 0.00 0.00 0.52 0.00 0.00 34.95 35.27 3jup s ARG 34 CO 0.21 -0.37 0.00 0.41 0.02 0.00 0.00 175.30 175.57 3jup n GLY 35 N -0.37 2.21 0.25 -3.53 0.00 -1.26 -2.82 105.19 99.67 3jup n GLY 35 Ca 0.01 -0.19 0.13 0.00 0.00 0.00 0.00 46.02 45.97 3jup n GLY 35 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3jup h GLU 36 N 0.00 0.00 -0.06 1.61 4.39 -1.99 -0.63 114.58 117.90 3jup h GLU 36 Ca 0.00 0.00 0.02 0.00 0.34 0.00 0.00 59.36 59.72 3jup h GLU 36 Cb 0.00 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.65 3jup h GLU 36 CO 0.00 0.15 0.10 0.00 -1.16 0.00 0.00 179.01 178.09 3jup h ALA 37 N 1.85 1.49 -0.04 3.43 0.00 -1.93 -0.80 119.26 123.26 3jup h ALA 37 Ca -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 54.91 54.92 3jup h ALA 37 Cb 0.56 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.35 3jup h ALA 37 CO 0.02 -0.13 0.05 0.00 0.00 0.00 0.00 179.25 179.19 3jup h ARG 38 N 0.00 0.00 0.00 0.00 3.08 -1.20 -1.18 114.38 115.08 3jup h ARG 38 Ca 0.03 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.08 3jup h ARG 38 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.27 3jup h ARG 38 CO -0.00 0.00 0.00 -0.07 -1.07 0.00 0.00 179.97 178.83 3jup h LEU 39 N 0.00 0.00 -2.14 3.04 3.38 -1.34 -3.00 115.31 115.25 3jup h LEU 39 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 3jup h LEU 39 Cb 0.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.87 3jup h LEU 39 CO -0.00 0.00 0.00 0.29 0.09 0.00 0.00 178.44 178.82 3jup n LYS 40 N -2.45 1.59 0.25 1.13 5.02 -0.46 -4.65 118.16 118.60 3jup n LYS 40 Ca 0.02 -1.50 0.10 0.00 -2.02 0.00 0.00 58.31 54.91 3jup n LYS 40 Cb 0.24 -1.20 0.64 0.00 -0.02 0.00 0.00 35.03 34.69 3jup n LYS 40 CO 0.00 0.00 0.00 -0.09 -0.52 0.00 0.00 177.40 176.79 3jup h ARG 41 N 1.70 0.00 -0.20 1.97 2.43 -1.40 -1.59 114.38 117.28 3jup h ARG 41 Ca 0.00 0.00 0.06 0.00 -0.81 0.00 0.00 59.98 59.23 3jup h ARG 41 Cb 0.53 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.08 3jup h ARG 41 CO 0.00 0.16 0.26 1.12 -1.51 0.00 0.00 179.97 180.00 3jup h HIS 42 N 0.00 0.00 0.00 2.20 2.07 -1.82 -2.11 115.15 115.48 3jup h HIS 42 Ca -0.00 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.52 3jup h HIS 42 Cb 0.41 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.39 3jup h HIS 42 CO 0.00 0.00 0.00 1.28 -3.07 0.00 0.00 177.93 176.14 3jup n LEU 43 N -3.63 0.00 -0.07 6.12 4.77 -0.60 -2.15 117.00 121.44 3jup n LEU 43 Ca 0.02 0.49 0.15 0.00 -0.03 0.00 0.00 56.01 56.64 3jup n LEU 43 Cb 0.38 -0.49 0.75 0.00 -2.33 0.00 0.00 43.42 41.73 3jup n LEU 43 CO 0.25 -0.29 0.99 0.18 -1.33 0.00 0.00 177.39 177.19 3jup n LEU 44 N -1.49 0.25 -4.87 2.23 4.77 -0.80 -4.90 117.00 112.20 3jup n LEU 44 Ca 0.03 0.06 -0.24 0.00 -0.03 0.00 0.00 56.01 55.83 3jup n LEU 44 Cb 0.14 -0.15 -0.04 0.00 -2.33 0.00 0.00 43.42 41.04 3jup n LEU 44 CO 0.11 0.04 -0.15 -0.36 -1.33 0.00 0.00 177.39 175.71 3jup s PHE 45 N -2.34 3.26 0.88 -1.77 0.08 -0.91 -0.52 117.98 116.66 3jup s PHE 45 Ca 0.35 -0.02 -0.11 0.00 0.12 0.00 0.00 56.93 57.26 3jup s PHE 45 Cb 0.21 -1.52 0.12 0.00 -0.57 0.00 0.00 43.02 41.26 3jup s PHE 45 CO 0.43 0.50 1.09 0.95 -0.10 0.00 0.00 175.22 178.10 3jup s THR 46 N -1.91 2.72 0.30 0.64 -4.23 -0.31 -4.71 115.64 108.13 3jup s THR 46 Ca 0.33 0.23 -0.01 0.00 -1.18 0.00 0.00 61.69 61.07 3jup s THR 46 Cb -0.09 -2.73 0.27 0.00 1.34 0.00 0.00 72.50 71.29 3jup s THR 46 CO 0.26 -0.31 1.93 -0.08 -0.54 0.00 0.00 174.62 175.88 3jup h GLU 47 N -1.49 1.05 -0.64 3.99 4.81 -1.96 -0.31 114.58 120.03 3jup h GLU 47 Ca -0.49 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 58.68 3jup h GLU 47 Cb 1.28 -0.24 0.00 0.00 0.63 0.00 0.00 28.75 30.42 3jup h GLU 47 CO 0.55 0.69 0.00 -0.40 -0.73 0.00 0.00 179.01 179.12 3jup n ASP 48 N -4.46 4.31 -4.75 1.04 3.85 -1.26 -0.81 116.55 114.47 3jup n ASP 48 Ca 0.13 -2.45 -0.36 0.00 -0.71 0.00 0.00 54.79 51.39 3jup n ASP 48 Cb 0.14 -0.56 0.04 0.00 -1.35 0.00 0.00 41.12 39.40 3jup n ASP 48 CO 0.00 0.00 0.00 -0.83 -1.01 0.00 0.00 177.20 175.36 3jup s GLY 49 N -0.80 2.76 -0.01 6.12 0.00 -0.13 -4.20 107.32 111.07 3jup s GLY 49 Ca 0.44 1.06 0.06 0.00 0.00 0.00 0.00 44.72 46.29 3jup s GLY 49 CO 0.20 1.46 -0.20 0.14 0.00 0.00 0.00 173.10 174.70 3jup s VAL 50 N -1.55 2.58 0.31 1.40 1.01 -0.28 -0.46 120.40 123.41 3jup s VAL 50 Ca 0.79 -1.04 0.05 0.00 0.00 0.00 0.00 61.98 61.78 3jup s VAL 50 Cb -0.32 -2.00 -0.03 0.00 0.00 0.00 0.00 36.38 34.02 3jup s VAL 50 CO 0.35 0.50 0.22 -0.83 0.00 0.00 0.00 175.10 175.34 3jup s GLY 51 N -0.94 2.15 0.00 4.51 0.00 -0.66 0.15 107.32 112.53 3jup s GLY 51 Ca 0.12 -1.89 0.00 0.00 0.00 0.00 0.00 44.72 42.95 3jup s GLY 51 CO 0.01 -1.50 0.00 0.61 0.00 0.00 0.00 173.10 172.22 3jup n GLY 52 N -0.57 0.93 3.25 0.20 0.00 -1.12 -0.16 105.19 107.72 3jup n GLY 52 Ca 0.04 -1.93 -0.34 0.00 0.00 0.00 0.00 46.02 43.79 3jup n GLY 52 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3jup s LEU 53 N 0.00 2.62 0.01 0.99 2.96 -0.82 -1.31 118.68 123.12 3jup s LEU 53 Ca 0.00 -0.47 0.22 0.00 -0.22 0.00 0.00 54.13 53.66 3jup s LEU 53 Cb 0.00 -1.64 -0.03 0.00 0.50 0.00 0.00 46.19 45.02 3jup s LEU 53 CO 0.00 0.01 1.00 0.79 -1.32 0.00 0.00 176.35 176.82 3jup n TRP 54 N 4.61 0.05 -3.99 5.38 8.01 0.40 -0.05 117.44 131.85 3jup n TRP 54 Ca -0.19 0.02 -0.31 0.00 -1.31 0.00 0.00 57.50 55.70 3jup n TRP 54 Cb 0.51 -0.18 -0.15 0.00 -2.01 0.00 0.00 31.31 29.48 3jup n TRP 54 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 177.69 177.63 3jup s THR 55 N -3.08 2.03 0.32 -0.99 -4.23 -1.24 -4.41 115.64 104.05 3jup s THR 55 Ca 0.06 -1.97 0.03 0.00 -1.18 0.00 0.00 61.69 58.64 3jup s THR 55 Cb 0.16 -2.40 -0.06 0.00 1.34 0.00 0.00 72.50 71.54 3jup s THR 55 CO 0.83 -0.42 0.07 0.42 -0.54 0.00 0.00 174.62 174.97 3jup s THR 56 N 1.07 1.03 0.44 3.99 -4.23 -1.26 -4.68 115.64 112.00 3jup s THR 56 Ca 0.04 -2.00 0.24 0.00 -1.18 0.00 0.00 61.69 58.80 3jup s THR 56 Cb -0.19 -2.72 0.27 0.00 1.34 0.00 0.00 72.50 71.20 3jup s THR 56 CO -0.09 0.00 2.07 -2.24 -0.54 0.00 0.00 174.62 173.82 3jup h ASP 57 N 2.12 0.00 1.44 3.99 3.04 -1.96 -2.22 116.42 122.82 3jup h ASP 57 Ca -0.40 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.39 3jup h ASP 57 Cb 1.25 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.54 3jup h ASP 57 CO 0.67 0.12 0.00 0.77 -2.04 0.00 0.00 179.24 178.76 3jup h SER 58 N 0.00 0.00 0.00 4.15 4.64 -2.01 -3.47 113.55 116.86 3jup h SER 58 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3jup h SER 58 Cb 0.30 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.39 3jup h SER 58 CO 0.02 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.59 3jup n GLY 59 N 0.83 1.34 3.59 -0.77 0.00 -0.84 -5.03 105.19 104.31 3jup n GLY 59 Ca 0.04 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.75 3jup n GLY 59 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3jup s GLN 60 N -0.02 2.34 0.63 1.61 -1.52 -1.26 -4.92 119.66 116.52 3jup s GLN 60 Ca 0.00 -0.89 -0.18 0.00 -1.95 0.00 0.00 55.36 52.34 3jup s GLN 60 Cb 0.00 -2.40 -0.02 0.00 -0.22 0.00 0.00 33.01 30.37 3jup s GLN 60 CO 0.00 0.55 1.24 -2.14 -0.25 0.00 0.00 175.29 174.69 3jup s PRO 61 N -1.89 2.72 -0.46 2.91 0.02 -1.26 -4.47 135.00 132.57 3jup s PRO 61 Ca 0.20 1.90 -0.15 0.00 0.02 0.00 0.00 61.00 62.97 3jup s PRO 61 Cb -0.11 -1.89 0.06 0.00 0.02 0.00 0.00 34.50 32.58 3jup s PRO 61 CO 0.12 -1.42 0.37 0.42 -0.33 0.00 0.00 177.00 176.15 3jup s ILE 62 N -1.57 5.15 -0.18 2.83 1.01 0.93 -4.99 121.20 124.38 3jup s ILE 62 Ca 0.79 -1.02 -0.12 0.00 0.00 0.00 0.00 60.65 60.30 3jup s ILE 62 Cb -0.33 -4.04 -0.05 0.00 0.01 0.00 0.00 42.46 38.05 3jup s ILE 62 CO 0.37 -0.52 0.22 0.00 0.00 0.00 0.00 174.94 175.00 3jup s ALA 63 N 1.63 3.63 -0.30 9.38 0.00 -1.26 -1.95 121.76 132.89 3jup s ALA 63 Ca 0.04 -0.58 -0.09 0.00 0.00 0.00 0.00 51.96 51.34 3jup s ALA 63 Cb -0.23 -2.30 -0.00 0.00 0.00 0.00 0.00 23.12 20.59 3jup s ALA 63 CO 0.07 0.10 0.12 0.42 0.00 0.00 0.00 175.76 176.47 3jup s ILE 64 N 0.46 4.36 -0.30 0.00 1.01 0.77 -4.97 121.20 122.54 3jup s ILE 64 Ca 0.12 -0.52 -0.06 0.00 0.00 0.00 0.00 60.65 60.19 3jup s ILE 64 Cb -0.12 -3.23 0.02 0.00 0.01 0.00 0.00 42.46 39.14 3jup s ILE 64 CO 0.01 0.07 0.07 -0.13 0.00 0.00 0.00 174.94 174.96 3jup s ARG 65 N 1.57 2.98 0.00 2.79 0.52 -1.26 -1.65 118.95 123.90 3jup s ARG 65 Ca 0.04 -0.93 0.00 0.00 -0.52 0.00 0.00 55.73 54.32 3jup s ARG 65 Cb -0.17 -3.34 0.00 0.00 0.52 0.00 0.00 34.95 31.96 3jup s ARG 65 CO 0.05 -0.48 0.00 0.41 0.02 0.00 0.00 175.30 175.30 3jup n GLY 66 N 4.83 2.90 0.17 -3.53 0.00 0.39 -4.54 105.19 105.41 3jup n GLY 66 Ca -0.14 -1.55 -0.05 0.00 0.00 0.00 0.00 46.02 44.28 3jup n GLY 66 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3jup h ARG 67 N 0.00 0.26 -0.48 1.61 2.43 -1.10 0.25 114.38 117.34 3jup h ARG 67 Ca 0.00 -0.02 -0.06 0.00 -0.81 0.00 0.00 59.98 59.09 3jup h ARG 67 Cb 0.00 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.47 3jup h ARG 67 CO 0.00 0.17 0.05 0.93 -1.51 0.00 0.00 179.97 179.61 3jup h GLU 68 N 0.26 0.77 -0.36 0.20 4.39 -1.91 -2.25 114.58 115.69 3jup h GLU 68 Ca 0.20 -0.18 -0.08 0.00 0.34 0.00 0.00 59.36 59.63 3jup h GLU 68 Cb 0.21 -0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 28.74 3jup h GLU 68 CO -0.23 0.75 -0.13 0.87 -1.16 0.00 0.00 179.01 179.11 3jup h LYS 69 N 0.73 0.63 -0.59 2.33 1.79 -1.63 -1.81 116.57 118.02 3jup h LYS 69 Ca 0.15 -0.20 -0.07 0.00 -2.18 0.00 0.00 60.65 58.35 3jup h LYS 69 Cb 0.38 -0.06 -0.02 0.00 -1.58 0.00 0.00 32.23 30.95 3jup h LYS 69 CO 0.01 0.74 0.10 -0.07 -1.08 0.00 0.00 179.45 179.14 3jup h LEU 70 N 0.57 0.94 -0.60 2.94 3.38 -0.58 -0.39 115.31 121.56 3jup h LEU 70 Ca 0.10 -0.26 -0.06 0.00 0.09 0.00 0.00 57.88 57.75 3jup h LEU 70 Cb 0.55 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.03 3jup h LEU 70 CO 0.03 0.96 0.15 1.23 0.09 0.00 0.00 178.44 180.90 3jup h GLY 71 N 0.88 1.04 0.97 0.83 0.00 -1.04 -1.74 103.07 104.02 3jup h GLY 71 Ca 0.18 -0.65 0.01 0.00 0.00 0.00 0.00 47.33 46.87 3jup h GLY 71 CO 0.01 0.61 0.34 0.83 0.00 0.00 0.00 176.54 178.33 3jup h GLU 72 N 0.88 0.67 -0.68 4.80 5.08 -1.22 -2.89 114.58 121.22 3jup h GLU 72 Ca 0.19 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.50 3jup h GLU 72 Cb 0.35 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 29.41 3jup h GLU 72 CO 0.00 0.44 0.40 1.25 -1.00 0.00 0.00 179.01 180.11 3jup h HIS 73 N 0.69 0.89 -0.25 4.33 2.76 -0.79 -2.41 115.15 120.37 3jup h HIS 73 Ca 0.20 -0.00 0.05 0.00 -2.20 0.00 0.00 60.37 58.41 3jup h HIS 73 Cb -0.06 -0.29 -0.01 0.00 1.55 0.00 0.00 27.41 28.60 3jup h HIS 73 CO -0.04 0.60 0.17 0.00 -1.30 0.00 0.00 177.93 177.35 3jup h ALA 74 N 1.51 2.07 -0.48 5.26 0.00 -1.10 -0.56 119.26 125.97 3jup h ALA 74 Ca 0.24 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.10 3jup h ALA 74 Cb -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 3jup h ALA 74 CO -0.04 -0.13 0.14 0.28 0.00 0.00 0.00 179.25 179.50 3jup h VAL 75 N 0.13 1.23 -0.16 0.00 2.07 -1.45 -1.55 116.25 116.52 3jup h VAL 75 Ca 0.11 -0.78 -0.00 0.00 0.82 0.00 0.00 66.70 66.84 3jup h VAL 75 Cb 0.28 0.83 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 3jup h VAL 75 CO -0.01 0.28 0.08 -0.25 0.02 0.00 0.00 177.57 177.69 3jup h TRP 76 N 0.64 0.23 -0.92 1.57 7.01 -1.30 -2.70 115.95 120.48 3jup h TRP 76 Ca 0.15 -0.01 0.05 0.00 2.11 0.00 0.00 58.89 61.20 3jup h TRP 76 Cb 0.29 -0.07 -0.06 0.00 -2.10 0.00 0.00 29.16 27.22 3jup h TRP 76 CO 0.02 0.24 0.59 1.03 -2.79 0.00 0.00 178.44 177.53 3jup h SER 77 N 0.15 0.95 0.22 2.65 0.87 -1.07 -0.34 113.55 116.97 3jup h SER 77 Ca 0.06 0.01 -0.16 0.00 -1.23 0.00 0.00 61.79 60.46 3jup h SER 77 Cb 0.10 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 61.85 3jup h SER 77 CO -0.01 0.62 -0.63 0.25 -0.53 0.00 0.00 176.83 176.54 3jup h LEU 78 N 1.10 0.45 -0.30 2.23 5.85 -1.26 0.43 115.31 123.80 3jup h LEU 78 Ca 0.39 -0.27 -0.02 0.00 0.84 0.00 0.00 57.88 58.82 3jup h LEU 78 Cb 0.11 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 40.99 3jup h LEU 78 CO -0.15 0.96 0.12 -0.61 -0.34 0.00 0.00 178.44 178.42 3jup h GLN 79 N 0.29 0.45 0.00 1.25 4.15 -1.16 -3.13 115.11 116.96 3jup h GLN 79 Ca -0.01 -0.08 -0.11 0.00 0.77 0.00 0.00 58.65 59.22 3jup h GLN 79 Cb 1.17 -0.07 -0.02 0.00 0.21 0.00 0.00 27.48 28.77 3jup h GLN 79 CO 0.11 0.47 -0.82 0.00 -1.93 0.00 0.00 178.83 176.66 3jup n PHE 81 N -3.05 1.38 0.35 0.00 3.01 0.15 -0.95 117.46 118.35 3jup n PHE 81 Ca -0.02 -3.85 0.13 0.00 1.01 0.00 0.00 57.45 54.72 3jup n PHE 81 Cb 0.74 -0.24 0.36 0.00 -0.01 0.00 0.00 39.48 40.33 3jup n PHE 81 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 3jup h PRO 82 N 5.39 0.00 0.00 -1.08 0.13 -1.71 -3.20 132.00 131.53 3jup h PRO 82 Ca 0.20 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.28 3jup h PRO 82 Cb 0.82 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 31.84 3jup h PRO 82 CO 0.57 0.00 -0.56 -0.40 -0.23 0.00 0.00 178.00 177.38 3jup n ASP 83 N -2.82 1.07 -4.76 1.44 5.68 -1.26 -4.85 116.55 111.04 3jup n ASP 83 Ca 0.04 -2.56 -0.41 0.00 -0.50 0.00 0.00 54.79 51.36 3jup n ASP 83 Cb 0.43 -0.33 -0.01 0.00 -1.14 0.00 0.00 41.12 40.07 3jup n ASP 83 CO 0.00 0.00 0.00 0.86 -1.33 0.00 0.00 177.20 176.73 3jup s TRP 84 N -1.15 2.68 -0.02 2.11 -0.11 -1.21 -4.81 118.94 116.43 3jup s TRP 84 Ca 0.23 0.92 0.01 0.00 1.22 0.00 0.00 56.10 58.49 3jup s TRP 84 Cb 0.23 -4.06 0.01 0.00 -1.50 0.00 0.00 33.47 28.16 3jup s TRP 84 CO -0.06 -3.38 -0.05 0.14 -4.62 0.00 0.00 176.95 168.99 3jup s VAL 85 N -0.43 0.46 0.12 5.86 -7.23 -1.02 -4.73 120.40 113.42 3jup s VAL 85 Ca 0.59 -0.16 -0.21 0.00 -1.81 0.00 0.00 61.98 60.40 3jup s VAL 85 Cb -0.47 -0.45 -0.07 0.00 0.56 0.00 0.00 36.38 35.95 3jup s VAL 85 CO 0.54 0.17 0.64 0.26 -0.31 0.00 0.00 175.10 176.40 3jup s TRP 86 N 0.43 3.81 0.17 2.82 0.52 -1.26 -1.79 118.94 123.64 3jup s TRP 86 Ca -0.05 1.37 0.01 0.00 0.02 0.00 0.00 56.10 57.45 3jup s TRP 86 Cb -0.09 -2.58 -0.04 0.00 -1.15 0.00 0.00 33.47 29.61 3jup s TRP 86 CO -0.00 0.54 0.04 0.95 0.02 0.00 0.00 176.95 178.49 3jup s THR 87 N -1.18 0.43 -1.28 2.01 -4.23 -0.37 -4.90 115.64 106.12 3jup s THR 87 Ca 0.33 -1.96 -0.09 0.00 -1.18 0.00 0.00 61.69 58.79 3jup s THR 87 Cb -0.20 -2.17 -0.00 0.00 1.34 0.00 0.00 72.50 71.47 3jup s THR 87 CO 0.21 -0.39 0.61 -0.67 -0.54 0.00 0.00 174.62 173.84 3jup n ASP 88 N -0.22 -2.44 -4.71 3.99 2.03 -1.26 -0.73 116.55 113.21 3jup n ASP 88 Ca -0.05 -0.99 -0.41 0.00 0.52 0.00 0.00 54.79 53.86 3jup n ASP 88 Cb 0.64 -3.31 -0.04 0.00 -0.72 0.00 0.00 41.12 37.70 3jup n ASP 88 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 3jup s ILE 89 N -3.72 4.92 -0.12 5.18 1.01 -1.26 -4.15 121.20 123.06 3jup s ILE 89 Ca 0.19 1.84 -0.00 0.00 0.00 0.00 0.00 60.65 62.68 3jup s ILE 89 Cb -0.07 -4.22 0.03 0.00 0.01 0.00 0.00 42.46 38.21 3jup s ILE 89 CO 0.87 0.18 -0.07 -1.10 0.00 0.00 0.00 174.94 174.81 3jup s GLN 90 N 1.04 1.51 -0.21 2.79 -0.21 0.24 -5.00 119.66 119.82 3jup s GLN 90 Ca 0.47 -0.29 -0.10 0.00 0.02 0.00 0.00 55.36 55.45 3jup s GLN 90 Cb -0.20 -1.65 -0.05 0.00 1.00 0.00 0.00 33.01 32.12 3jup s GLN 90 CO 0.24 -0.29 0.14 0.42 -2.12 0.00 0.00 175.29 173.68 3jup s ILE 91 N 1.70 5.39 -0.25 1.08 1.01 -1.26 -1.51 121.20 127.36 3jup s ILE 91 Ca 0.04 0.20 -0.05 0.00 0.00 0.00 0.00 60.65 60.84 3jup s ILE 91 Cb -0.13 -3.48 0.00 0.00 0.01 0.00 0.00 42.46 38.86 3jup s ILE 91 CO -0.08 0.41 0.00 -0.36 0.00 0.00 0.00 174.94 174.91 3jup s PHE 92 N 0.58 3.05 0.55 3.97 0.40 0.15 -5.01 117.98 121.67 3jup s PHE 92 Ca 0.08 -1.00 -0.15 0.00 -0.60 0.00 0.00 56.93 55.26 3jup s PHE 92 Cb -0.12 -2.16 -0.06 0.00 0.51 0.00 0.00 43.02 41.19 3jup s PHE 92 CO 0.00 -0.57 1.01 -1.21 0.70 0.00 0.00 175.22 175.15 3jup s GLU 93 N 1.47 3.75 0.45 0.44 2.02 -1.26 -1.17 118.70 124.40 3jup s GLU 93 Ca 0.04 0.94 0.02 0.00 0.02 0.00 0.00 54.97 55.99 3jup s GLU 93 Cb -0.16 -2.10 -0.01 0.00 0.10 0.00 0.00 34.13 31.96 3jup s GLU 93 CO -0.01 -0.44 0.07 0.25 0.02 0.00 0.00 175.26 175.15 3jup n THR 94 N -1.95 0.00 0.30 3.63 -2.24 -1.19 -4.87 114.28 107.96 3jup n THR 94 Ca 0.07 -2.33 0.19 0.00 -2.27 0.00 0.00 64.05 59.71 3jup n THR 94 Cb 0.54 0.65 1.02 0.00 -2.10 0.00 0.00 70.33 70.44 3jup n THR 94 CO 0.00 0.00 0.00 0.06 -0.57 0.00 0.00 175.07 174.56 3jup h GLN 95 N 0.00 0.00 -4.96 -0.78 -0.00 -1.99 -3.38 115.11 104.00 3jup h GLN 95 Ca -0.36 0.00 -0.67 0.00 -0.00 0.00 0.00 58.65 57.62 3jup h GLN 95 Cb 1.21 0.00 -0.17 0.00 -0.00 0.00 0.00 27.48 28.52 3jup h GLN 95 CO 0.58 0.00 -0.23 0.34 -0.00 0.00 0.00 178.83 179.52 3jup s ASP 96 N -5.26 6.20 0.64 0.06 -1.08 -1.26 -4.96 116.67 111.01 3jup s ASP 96 Ca -0.05 -0.34 0.36 0.00 -0.52 0.00 0.00 52.55 52.00 3jup s ASP 96 Cb 0.13 -2.21 1.97 0.00 -1.46 0.00 0.00 42.92 41.35 3jup s ASP 96 CO 0.43 -0.43 2.11 1.55 0.52 0.00 0.00 175.17 179.34 3jup h PRO 97 N 8.55 0.00 -0.52 4.34 0.13 -1.91 -1.14 132.00 141.45 3jup h PRO 97 Ca -0.28 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.85 3jup h PRO 97 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 3jup h PRO 97 CO 0.74 0.00 0.00 0.09 -0.23 0.00 0.00 178.00 178.60 3jup n ASN 98 N -2.92 5.12 -3.67 1.44 3.02 -1.26 -4.21 115.26 112.78 3jup n ASN 98 Ca -0.02 -2.84 -0.16 0.00 -0.03 0.00 0.00 54.58 51.53 3jup n ASN 98 Cb 0.21 -0.63 -0.15 0.00 -0.61 0.00 0.00 39.78 38.60 3jup n ASN 98 CO 0.00 0.00 0.00 0.86 -2.62 0.00 0.00 177.26 175.50 3jup s TRP 99 N -2.57 -0.24 0.15 3.10 -0.11 -0.43 -0.55 118.94 118.28 3jup s TRP 99 Ca 0.51 0.70 0.08 0.00 1.22 0.00 0.00 56.10 58.61 3jup s TRP 99 Cb 0.38 -0.18 -0.04 0.00 -1.50 0.00 0.00 33.47 32.13 3jup s TRP 99 CO 0.16 -0.28 -0.18 -0.06 -4.62 0.00 0.00 176.95 171.96 3jup s PHE 100 N 2.22 1.76 0.10 5.86 0.40 0.20 -3.17 117.98 125.34 3jup s PHE 100 Ca 0.01 -0.47 0.09 0.00 -0.60 0.00 0.00 56.93 55.96 3jup s PHE 100 Cb -0.12 -0.90 -0.03 0.00 0.51 0.00 0.00 43.02 42.48 3jup s PHE 100 CO -0.07 0.28 -0.22 -1.58 0.70 0.00 0.00 175.22 174.34 3jup s TRP 101 N -1.89 1.89 -0.03 0.36 0.52 -0.32 -1.43 118.94 118.04 3jup s TRP 101 Ca 0.13 -0.41 0.04 0.00 0.02 0.00 0.00 56.10 55.88 3jup s TRP 101 Cb -0.06 -1.05 -0.00 0.00 -1.15 0.00 0.00 33.47 31.21 3jup s TRP 101 CO 0.06 0.21 -0.15 0.08 0.02 0.00 0.00 176.95 177.17 3jup s VAL 102 N -1.09 1.20 -0.13 4.03 1.01 0.05 -0.67 120.40 124.80 3jup s VAL 102 Ca 0.08 -0.61 0.00 0.00 0.00 0.00 0.00 61.98 61.45 3jup s VAL 102 Cb -0.10 -1.03 -0.01 0.00 0.00 0.00 0.00 36.38 35.24 3jup s VAL 102 CO 0.04 0.35 -0.14 -0.70 0.00 0.00 0.00 175.10 174.65 3jup s GLU 103 N -0.05 3.34 0.38 2.72 2.12 -0.57 -0.49 118.70 126.16 3jup s GLU 103 Ca -0.01 -0.71 -0.11 0.00 0.36 0.00 0.00 54.97 54.51 3jup s GLU 103 Cb -0.09 -2.60 0.04 0.00 0.26 0.00 0.00 34.13 31.74 3jup s GLU 103 CO 0.01 0.19 0.69 0.00 -0.54 0.00 0.00 175.26 175.61 3jup s ARG 105 N -2.43 2.24 0.08 0.00 0.52 0.09 -0.43 118.95 119.03 3jup s ARG 105 Ca 0.21 -2.07 -0.26 0.00 -0.52 0.00 0.00 55.73 53.09 3jup s ARG 105 Cb -0.04 -1.94 0.07 0.00 0.52 0.00 0.00 34.95 33.56 3jup s ARG 105 CO 0.15 -0.44 0.63 0.20 0.02 0.00 0.00 175.30 175.86 3jup s GLY 106 N -4.10 -0.60 -0.05 -3.53 0.00 -0.89 -1.23 107.32 96.93 3jup s GLY 106 Ca 0.29 0.79 -0.20 0.00 0.00 0.00 0.00 44.72 45.59 3jup s GLY 106 CO 0.17 0.44 0.44 1.85 0.00 0.00 0.00 173.10 176.00 3jup s GLU 107 N -2.86 0.77 0.00 2.90 2.12 -0.74 -2.28 118.70 118.61 3jup s GLU 107 Ca -0.03 0.05 0.00 0.00 0.36 0.00 0.00 54.97 55.35 3jup s GLU 107 Cb -0.01 0.36 0.00 0.00 0.26 0.00 0.00 34.13 34.74 3jup s GLU 107 CO -0.05 -0.21 0.00 0.41 -0.54 0.00 0.00 175.26 174.87 3jup n GLY 108 N 1.36 0.74 3.77 -1.50 0.00 -0.01 -2.44 105.19 107.10 3jup n GLY 108 Ca -0.20 -1.07 -0.39 0.00 0.00 0.00 0.00 46.02 44.36 3jup n GLY 108 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jup s ALA 109 N -2.00 3.12 -0.15 4.61 0.00 -1.26 -0.89 121.76 125.19 3jup s ALA 109 Ca 0.00 1.16 0.00 0.00 0.00 0.00 0.00 51.96 53.12 3jup s ALA 109 Cb 0.00 -3.47 -0.01 0.00 0.00 0.00 0.00 23.12 19.65 3jup s ALA 109 CO 0.00 -0.84 -0.14 -1.50 0.00 0.00 0.00 175.76 173.27 3jup s ILE 110 N -1.34 2.81 -0.46 0.00 2.07 -0.31 -4.18 121.20 119.78 3jup s ILE 110 Ca 0.60 -0.73 0.03 0.00 -1.41 0.00 0.00 60.65 59.14 3jup s ILE 110 Cb -0.36 -2.18 0.15 0.00 0.13 0.00 0.00 42.46 40.20 3jup s ILE 110 CO 0.45 0.52 0.30 -0.69 -1.91 0.00 0.00 174.94 173.60 3jup s VAL 111 N 0.65 1.21 -0.12 4.00 1.01 -0.12 -0.98 120.40 126.06 3jup s VAL 111 Ca -0.08 -2.74 -0.01 0.00 0.00 0.00 0.00 61.98 59.15 3jup s VAL 111 Cb -0.16 -1.84 -0.02 0.00 0.00 0.00 0.00 36.38 34.36 3jup s VAL 111 CO 0.02 -1.01 -0.07 -0.36 0.00 0.00 0.00 175.10 173.68 3jup s PHE 112 N 0.08 2.93 0.22 5.22 2.99 -1.26 -4.41 117.98 123.75 3jup s PHE 112 Ca 0.23 -0.27 -0.30 0.00 0.00 0.00 0.00 56.93 56.58 3jup s PHE 112 Cb -0.14 -1.84 -0.10 0.00 0.00 0.00 0.00 43.02 40.95 3jup s PHE 112 CO -0.07 0.05 1.42 -2.14 -0.00 0.00 0.00 175.22 174.47 3jup s PRO 113 N -0.06 4.30 0.00 0.24 0.02 -1.26 -2.29 135.00 135.94 3jup s PRO 113 Ca 0.00 2.23 0.00 0.00 0.02 0.00 0.00 61.00 63.25 3jup s PRO 113 Cb -0.13 -3.15 0.00 0.00 0.02 0.00 0.00 34.50 31.24 3jup s PRO 113 CO 0.03 -0.40 0.00 0.41 -0.33 0.00 0.00 177.00 176.71 3jup n GLY 114 N 2.50 0.68 3.21 0.52 0.00 -1.26 -5.05 105.19 105.80 3jup n GLY 114 Ca 0.08 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.95 3jup n GLY 114 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3jup s TYR 115 N -2.06 1.17 0.77 1.61 1.51 -0.97 -5.14 117.35 114.25 3jup s TYR 115 Ca 0.00 -0.71 -0.15 0.00 -1.01 0.00 0.00 57.07 55.20 3jup s TYR 115 Cb 0.00 -0.62 0.04 0.00 -0.11 0.00 0.00 41.96 41.27 3jup s TYR 115 CO 0.00 0.04 1.03 -2.30 -1.11 0.00 0.00 175.55 173.21 3jup n PRO 116 N 0.17 0.33 -1.70 -1.71 -0.02 -1.26 -4.55 135.00 126.25 3jup n PRO 116 Ca -0.13 0.18 -0.44 0.00 -2.02 0.00 0.00 63.50 61.09 3jup n PRO 116 Cb 0.59 -2.29 -0.03 0.00 -0.02 0.00 0.00 33.50 31.75 3jup n PRO 116 CO 0.00 0.00 0.00 -2.13 1.98 0.00 0.00 175.50 175.35 3jup n ARG 117 N -2.44 2.42 -2.85 -0.52 0.63 -1.26 -4.67 116.66 107.97 3jup n ARG 117 Ca 0.13 0.87 -0.08 0.00 -0.92 0.00 0.00 57.85 57.85 3jup n ARG 117 Cb 0.50 -2.63 -0.03 0.00 0.45 0.00 0.00 32.46 30.75 3jup n ARG 117 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3jup n GLY 118 N 2.85 3.67 3.20 5.14 0.00 -0.15 -4.99 105.19 114.91 3jup n GLY 118 Ca 0.13 -1.82 -0.34 0.00 0.00 0.00 0.00 46.02 43.99 3jup n GLY 118 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3jup s GLN 119 N -2.53 3.15 -0.20 1.61 2.00 -1.26 -1.16 119.66 121.27 3jup s GLN 119 Ca 0.13 -0.75 -0.05 0.00 -2.00 0.00 0.00 55.36 52.69 3jup s GLN 119 Cb 0.01 -2.73 -0.02 0.00 0.80 0.00 0.00 33.01 31.06 3jup s GLN 119 CO 0.09 -0.19 -0.01 -0.47 -0.50 0.00 0.00 175.29 174.21 3jup s TYR 120 N 1.32 3.02 0.05 1.67 5.04 -0.07 -4.59 117.35 123.79 3jup s TYR 120 Ca 0.04 -0.51 0.06 0.00 -2.44 0.00 0.00 57.07 54.22 3jup s TYR 120 Cb -0.14 -2.07 -0.03 0.00 0.35 0.00 0.00 41.96 40.08 3jup s TYR 120 CO -0.08 -0.26 -0.17 1.03 -1.34 0.00 0.00 175.55 174.72 3jup s ARG 121 N 0.99 1.06 0.18 4.97 0.52 -1.26 -0.83 118.95 124.59 3jup s ARG 121 Ca 0.01 -0.90 -0.23 0.00 -0.52 0.00 0.00 55.73 54.09 3jup s ARG 121 Cb -0.14 -1.14 0.05 0.00 0.52 0.00 0.00 34.95 34.24 3jup s ARG 121 CO 0.01 0.28 0.72 1.21 0.02 0.00 0.00 175.30 177.54 3jup s ASN 122 N -1.35 -0.39 -0.12 0.23 3.04 -0.97 -4.75 114.94 110.63 3jup s ASN 122 Ca 0.03 -0.27 -0.06 0.00 0.04 0.00 0.00 52.86 52.60 3jup s ASN 122 Cb -0.09 0.61 -0.04 0.00 -1.54 0.00 0.00 41.25 40.19 3jup s ASN 122 CO 0.02 -1.06 0.09 -2.28 -3.04 0.00 0.00 177.10 170.83 3jup s HIS 123 N -3.68 3.43 0.05 0.43 5.65 -1.26 -2.08 115.29 117.83 3jup s HIS 123 Ca 0.06 0.38 0.04 0.00 0.25 0.00 0.00 55.06 55.80 3jup s HIS 123 Cb -0.03 -1.93 -0.03 0.00 -1.18 0.00 0.00 32.58 29.42 3jup s HIS 123 CO -0.03 0.58 -0.12 -0.06 -0.65 0.00 0.00 174.74 174.45 3jup s PHE 124 N -0.77 1.05 -0.06 3.88 0.40 0.43 -4.34 117.98 118.58 3jup s PHE 124 Ca 0.13 -0.43 0.05 0.00 -0.60 0.00 0.00 56.93 56.07 3jup s PHE 124 Cb -0.12 -0.61 -0.02 0.00 0.51 0.00 0.00 43.02 42.79 3jup s PHE 124 CO 0.03 0.02 -0.20 -0.51 0.70 0.00 0.00 175.22 175.25 3jup s LEU 125 N -1.51 2.37 0.03 -0.37 1.43 0.04 -1.46 118.68 119.21 3jup s LEU 125 Ca -0.03 -0.39 0.09 0.00 -1.03 0.00 0.00 54.13 52.77 3jup s LEU 125 Cb -0.09 -1.46 -0.03 0.00 0.03 0.00 0.00 46.19 44.64 3jup s LEU 125 CO 0.01 0.27 -0.26 -1.00 0.23 0.00 0.00 176.35 175.60 3jup s HIS 126 N -0.29 2.30 -0.12 0.29 3.76 0.36 -0.42 115.29 121.17 3jup s HIS 126 Ca 0.01 -0.42 -0.02 0.00 -0.15 0.00 0.00 55.06 54.48 3jup s HIS 126 Cb -0.13 -1.41 -0.03 0.00 1.11 0.00 0.00 32.58 32.13 3jup s HIS 126 CO 0.03 0.08 -0.04 0.45 -0.85 0.00 0.00 174.74 174.40 3jup s SER 127 N -1.07 4.80 -0.14 1.40 0.15 0.09 -0.77 113.70 118.16 3jup s SER 127 Ca 0.11 -0.06 -0.00 0.00 0.70 0.00 0.00 55.95 56.70 3jup s SER 127 Cb -0.10 -1.56 0.03 0.00 -1.71 0.00 0.00 66.02 62.69 3jup s SER 127 CO 0.01 0.26 -0.07 -0.36 1.20 0.00 0.00 173.24 174.28 3jup s PHE 128 N -0.16 1.64 -0.05 3.44 0.08 -0.52 -1.42 117.98 120.98 3jup s PHE 128 Ca 0.03 -0.94 0.02 0.00 0.12 0.00 0.00 56.93 56.15 3jup s PHE 128 Cb -0.13 -1.30 -0.03 0.00 -0.57 0.00 0.00 43.02 40.99 3jup s PHE 128 CO 0.02 -0.58 -0.09 1.03 -0.10 0.00 0.00 175.22 175.51 3jup s ARG 129 N 1.66 2.65 0.24 0.44 0.52 -0.35 -0.62 118.95 123.49 3jup s ARG 129 Ca 0.03 -0.61 0.10 0.00 -0.52 0.00 0.00 55.73 54.73 3jup s ARG 129 Cb -0.14 -2.52 -0.04 0.00 0.52 0.00 0.00 34.95 32.77 3jup s ARG 129 CO -0.08 0.65 -0.09 -0.06 0.02 0.00 0.00 175.30 175.73 3jup s PHE 130 N -0.81 2.56 -0.20 -0.53 0.08 0.29 0.42 117.98 119.78 3jup s PHE 130 Ca 0.13 -0.26 -0.07 0.00 0.12 0.00 0.00 56.93 56.85 3jup s PHE 130 Cb -0.11 -1.17 0.09 0.00 -0.57 0.00 0.00 43.02 41.26 3jup s PHE 130 CO 0.02 0.60 0.44 -2.00 -0.10 0.00 0.00 175.22 174.18 3jup s GLU 131 N -3.32 0.35 -1.37 0.44 2.12 -0.19 -4.76 118.70 111.97 3jup s GLU 131 Ca 0.28 1.04 -0.07 0.00 0.36 0.00 0.00 54.97 56.58 3jup s GLU 131 Cb -0.07 0.33 0.01 0.00 0.26 0.00 0.00 34.13 34.66 3jup s GLU 131 CO 0.17 -0.24 0.97 0.09 -0.54 0.00 0.00 175.26 175.71 3jup n ASN 132 N 5.26 -6.16 0.00 -1.70 3.02 -1.26 -1.48 115.26 112.94 3jup n ASN 132 Ca -0.10 -0.44 0.00 0.00 -0.03 0.00 0.00 54.58 54.00 3jup n ASN 132 Cb 0.50 -4.85 0.00 0.00 -0.61 0.00 0.00 39.78 34.82 3jup n ASN 132 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3jup n GLY 133 N -1.82 0.63 3.47 7.41 0.00 -1.26 -4.99 105.19 108.63 3jup n GLY 133 Ca -0.03 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.74 3jup n GLY 133 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3jup s LEU 134 N 0.00 2.59 -0.08 0.99 1.43 -0.55 -4.87 118.68 118.19 3jup s LEU 134 Ca 0.00 -0.95 -0.30 0.00 -1.03 0.00 0.00 54.13 51.85 3jup s LEU 134 Cb 0.00 -1.17 -0.03 0.00 0.03 0.00 0.00 46.19 45.03 3jup s LEU 134 CO 0.00 0.06 1.18 -0.63 0.23 0.00 0.00 176.35 177.19 3jup s ILE 135 N -2.23 4.34 -0.14 -0.59 1.01 0.32 -1.03 121.20 122.89 3jup s ILE 135 Ca 0.27 1.65 0.15 0.00 0.00 0.00 0.00 60.65 62.72 3jup s ILE 135 Cb -0.06 -4.06 -0.24 0.00 0.01 0.00 0.00 42.46 38.11 3jup s ILE 135 CO 0.14 -0.02 0.31 1.17 0.00 0.00 0.00 174.94 176.53 3jup n LYS 136 N 5.40 0.67 -3.66 2.79 3.00 0.17 -1.16 118.16 125.36 3jup n LYS 136 Ca 0.11 0.12 -0.08 0.00 -0.00 0.00 0.00 58.31 58.46 3jup n LYS 136 Cb 0.46 -1.63 -0.09 0.00 0.00 0.00 0.00 35.03 33.77 3jup n LYS 136 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 3jup s GLU 137 N -2.54 0.38 -0.09 1.64 2.12 -0.95 -1.12 118.70 118.14 3jup s GLU 137 Ca -0.09 1.03 0.01 0.00 0.36 0.00 0.00 54.97 56.28 3jup s GLU 137 Cb 0.07 0.29 -0.02 0.00 0.26 0.00 0.00 34.13 34.73 3jup s GLU 137 CO 0.82 -0.22 -0.12 -1.14 -0.54 0.00 0.00 175.26 174.06 3jup s GLN 138 N 2.33 2.99 -0.04 4.30 -0.44 0.12 -1.21 119.66 127.71 3jup s GLN 138 Ca -0.04 -0.65 0.01 0.00 -2.50 0.00 0.00 55.36 52.17 3jup s GLN 138 Cb -0.11 -2.56 0.02 0.00 -1.64 0.00 0.00 33.01 28.73 3jup s GLN 138 CO -0.14 0.43 -0.04 1.03 0.50 0.00 0.00 175.29 177.08 3jup s ARG 139 N -0.22 0.73 -0.14 1.67 0.52 -0.51 -2.80 118.95 118.20 3jup s ARG 139 Ca 0.01 -0.07 -0.07 0.00 -0.52 0.00 0.00 55.73 55.08 3jup s ARG 139 Cb -0.13 -0.78 -0.04 0.00 0.52 0.00 0.00 34.95 34.52 3jup s ARG 139 CO 0.03 -0.09 0.10 -2.00 0.02 0.00 0.00 175.30 173.36 3jup s GLU 140 N 0.95 3.62 -0.13 3.54 2.12 -0.43 -0.73 118.70 127.64 3jup s GLU 140 Ca -0.11 -0.23 0.01 0.00 0.36 0.00 0.00 54.97 55.01 3jup s GLU 140 Cb -0.14 -3.18 0.02 0.00 0.26 0.00 0.00 34.13 31.09 3jup s GLU 140 CO -0.00 0.58 -0.17 -0.06 -0.54 0.00 0.00 175.26 175.07 3jup s PHE 141 N -0.48 2.24 0.21 5.30 0.40 0.44 -0.46 117.98 125.63 3jup s PHE 141 Ca 0.11 -1.16 0.00 0.00 -0.60 0.00 0.00 56.93 55.28 3jup s PHE 141 Cb -0.12 -1.60 -0.00 0.00 0.51 0.00 0.00 43.02 41.81 3jup s PHE 141 CO 0.02 -0.59 0.26 0.00 0.70 0.00 0.00 175.22 175.60 3jup n MET 142 N 4.40 0.37 -3.44 0.44 0.00 -1.26 -0.78 117.12 116.86 3jup n MET 142 Ca -0.19 -1.77 -0.43 0.00 0.00 0.00 0.00 57.70 55.31 3jup n MET 142 Cb 0.51 1.62 -0.07 0.00 0.00 0.00 0.00 33.22 35.28 3jup n MET 142 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 175.97 177.18 3jup s ASN 143 N -2.33 5.98 0.62 3.17 3.84 -1.26 -4.82 114.94 120.14 3jup s ASN 143 Ca 0.19 -1.60 0.33 0.00 0.21 0.00 0.00 52.86 51.99 3jup s ASN 143 Cb -0.00 -2.12 1.87 0.00 -0.55 0.00 0.00 41.25 40.44 3jup s ASN 143 CO 0.14 -0.69 2.17 -0.65 -2.79 0.00 0.00 177.10 175.27 3jup h PRO 144 N 8.67 0.00 -0.76 0.43 0.11 -1.95 -2.10 132.00 136.40 3jup h PRO 144 Ca -0.26 0.00 0.12 0.00 0.11 0.00 0.00 66.00 65.97 3jup h PRO 144 Cb 1.10 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.15 3jup h PRO 144 CO 0.90 0.00 0.50 0.00 -0.21 0.00 0.00 178.00 179.19 3jup h GLU 146 N 0.54 0.00 -0.14 0.00 4.39 -1.72 -1.95 114.58 115.71 3jup h GLU 146 Ca 0.36 0.00 -0.22 0.00 0.34 0.00 0.00 59.36 59.85 3jup h GLU 146 Cb 0.66 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.32 3jup h GLU 146 CO -0.13 0.51 -0.77 0.37 -1.16 0.00 0.00 179.01 177.83 3jup h GLN 147 N 0.00 0.71 -0.15 2.33 4.15 -1.32 -2.06 115.11 118.78 3jup h GLN 147 Ca -0.01 -0.58 0.05 0.00 0.77 0.00 0.00 58.65 58.88 3jup h GLN 147 Cb 1.03 0.12 -0.05 0.00 0.21 0.00 0.00 27.48 28.79 3jup h GLN 147 CO 0.07 1.20 -0.20 0.74 -1.93 0.00 0.00 178.83 178.70 3jup h PHE 148 N 0.49 -0.52 -0.82 3.99 0.04 -0.88 -2.41 116.94 116.82 3jup h PHE 148 Ca -0.05 0.03 0.12 0.00 2.80 0.00 0.00 57.97 60.87 3jup h PHE 148 Cb 1.39 0.25 -0.08 0.00 2.20 0.00 0.00 35.95 39.71 3jup h PHE 148 CO 0.08 -0.28 0.44 0.00 -0.60 0.00 0.00 178.31 177.95 3jup h ARG 149 N -0.24 0.66 0.00 1.51 3.08 -1.25 -0.96 114.38 117.18 3jup h ARG 149 Ca 0.10 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.09 3jup h ARG 149 Cb 0.40 -0.15 -0.00 0.00 0.08 0.00 0.00 29.97 30.30 3jup h ARG 149 CO -0.29 0.44 -0.10 0.66 -1.07 0.00 0.00 179.97 179.61 3jup h SER 150 N 0.68 0.00 -0.30 7.04 4.64 -0.90 -2.59 113.55 122.12 3jup h SER 150 Ca 0.42 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.74 3jup h SER 150 Cb 0.51 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.60 3jup h SER 150 CO -0.31 0.10 0.00 0.18 -0.87 0.00 0.00 176.83 175.93 3jup n LEU 151 N -3.90 2.94 -1.24 5.97 4.77 -0.62 -4.23 117.00 120.69 3jup n LEU 151 Ca -0.02 -1.24 -0.16 0.00 -0.03 0.00 0.00 56.01 54.56 3jup n LEU 151 Cb 0.20 -0.19 -0.06 0.00 -2.33 0.00 0.00 43.42 41.03 3jup n LEU 151 CO 0.31 0.62 -0.15 0.61 -1.33 0.00 0.00 177.39 177.45 3jup n GLY 152 N 1.40 1.44 3.70 -0.72 0.00 -0.98 -4.65 105.19 105.37 3jup n GLY 152 Ca 0.18 -0.28 -0.40 0.00 0.00 0.00 0.00 46.02 45.51 3jup n GLY 152 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3jup s ILE 153 N -2.59 4.98 0.30 -0.61 1.01 -0.46 -5.01 121.20 118.81 3jup s ILE 153 Ca 0.00 1.56 -0.30 0.00 0.00 0.00 0.00 60.65 61.91 3jup s ILE 153 Cb 0.00 -4.10 -0.11 0.00 0.01 0.00 0.00 42.46 38.26 3jup s ILE 153 CO 0.00 0.17 1.60 -0.70 0.00 0.00 0.00 174.94 176.01 3jup s GLU 154 N 1.27 4.11 -0.23 2.79 2.12 -1.26 -4.03 118.70 123.47 3jup s GLU 154 Ca 0.39 2.59 -0.13 0.00 0.36 0.00 0.00 54.97 58.18 3jup s GLU 154 Cb -0.18 -3.02 -0.04 0.00 0.26 0.00 0.00 34.13 31.15 3jup s GLU 154 CO 0.17 -0.64 0.28 0.08 -0.54 0.00 0.00 175.26 174.62 3jup s VAL 155 N -0.05 5.27 0.66 3.70 1.01 -1.26 -5.00 120.40 124.72 3jup s VAL 155 Ca 0.63 0.43 -0.17 0.00 0.00 0.00 0.00 61.98 62.87 3jup s VAL 155 Cb -0.48 -3.62 -0.01 0.00 0.00 0.00 0.00 36.38 32.27 3jup s VAL 155 CO 0.49 0.27 1.16 -2.65 0.00 0.00 0.00 175.10 174.38 3jup n PRO 156 N 4.58 0.90 -4.83 2.72 -0.02 -1.26 -5.02 135.00 132.08 3jup n PRO 156 Ca -0.11 0.36 -0.33 0.00 -2.02 0.00 0.00 63.50 61.40 3jup n PRO 156 Cb 0.51 -2.40 -0.14 0.00 -0.02 0.00 0.00 33.50 31.45 3jup n PRO 156 CO 0.00 0.00 0.00 -1.21 1.98 0.00 0.00 175.50 176.27 3jup s GLU 157 N -3.29 3.20 -0.18 -0.52 2.02 -1.26 -5.10 118.70 113.57 3jup s GLU 157 Ca 0.79 -0.70 -0.16 0.00 0.02 0.00 0.00 54.97 54.92 3jup s GLU 157 Cb -0.38 -2.56 -0.04 0.00 0.10 0.00 0.00 34.13 31.25 3jup s GLU 157 CO 0.44 0.29 0.42 0.08 0.02 0.00 0.00 175.26 176.50 3jup s VAL 158 N 0.15 5.20 -0.09 2.63 1.01 -1.26 -5.05 120.40 122.98 3jup s VAL 158 Ca -0.07 0.78 -0.22 0.00 0.00 0.00 0.00 61.98 62.46 3jup s VAL 158 Cb -0.15 -3.75 -0.04 0.00 0.00 0.00 0.00 36.38 32.44 3jup s VAL 158 CO 0.05 0.27 0.66 -0.13 0.00 0.00 0.00 175.10 175.95 3jup s ARG 159 N 1.10 4.39 -0.76 2.72 0.52 -1.26 -4.99 118.95 120.67 3jup s ARG 159 Ca 0.21 0.78 0.03 0.00 -0.52 0.00 0.00 55.73 56.23 3jup s ARG 159 Cb -0.15 -3.46 0.33 0.00 0.52 0.00 0.00 34.95 32.19 3jup s ARG 159 CO 0.08 0.03 1.29 0.54 0.02 0.00 0.00 175.30 177.27 3jup n ARG 160 N 3.95 4.11 -1.63 3.54 1.74 -1.26 -5.04 116.66 122.07 3jup n ARG 160 Ca -0.02 -4.79 -0.48 0.00 -0.77 0.00 0.00 57.85 51.80 3jup n ARG 160 Cb 0.51 -2.33 -0.04 0.00 -1.02 0.00 0.00 32.46 29.58 3jup n ARG 160 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3jup n ASP 161 N -0.14 2.20 0.00 0.55 9.92 -1.26 -1.13 116.55 126.69 3jup n ASP 161 Ca 0.37 1.12 0.00 0.00 -0.53 0.00 0.00 54.79 55.75 3jup n ASP 161 Cb 0.34 -1.32 0.00 0.00 -0.64 0.00 0.00 41.12 39.50 3jup n ASP 161 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3jup n GLY 162 N 2.51 1.40 3.66 0.44 0.00 -1.26 -4.99 105.19 106.94 3jup n GLY 162 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 3jup n GLY 162 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3jup s LEU 163 N 0.00 4.34 0.51 0.99 2.96 -0.28 -4.87 118.68 122.33 3jup s LEU 163 Ca 0.00 2.50 -0.22 0.00 -0.22 0.00 0.00 54.13 56.18 3jup s LEU 163 Cb 0.00 -3.53 -0.06 0.00 0.50 0.00 0.00 46.19 43.10 3jup s LEU 163 CO 0.00 -1.08 1.28 -2.65 -1.32 0.00 0.00 176.35 172.58 3jup n PRO 164 N 7.52 1.66 0.00 0.98 -0.02 -1.26 -5.12 135.00 138.76 3jup n PRO 164 Ca 0.20 0.61 0.16 0.00 -2.02 0.00 0.00 63.50 62.44 3jup n PRO 164 Cb 0.42 -2.46 0.86 0.00 -0.02 0.00 0.00 33.50 32.30 3jup n PRO 164 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93