#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 3.79 -0.70 3.41 -4.23 -1.26 -4.95 115.64 111.71 3jup s THR 10 Ca 0.00 1.14 0.24 0.00 -1.18 0.00 0.00 61.69 61.89 3jup s THR 10 Cb 0.00 -3.47 0.25 0.00 1.34 0.00 0.00 72.50 70.62 3jup s THR 10 CO 0.00 -0.22 1.74 -1.54 -0.54 0.00 0.00 174.62 174.06 3jup n SER 11 N -0.89 0.57 0.27 3.99 3.41 -1.26 -1.64 113.62 118.07 3jup n SER 11 Ca 0.09 0.59 0.15 0.00 -0.26 0.00 0.00 58.87 59.44 3jup n SER 11 Cb 0.52 -0.73 0.70 0.00 -0.26 0.00 0.00 64.21 64.44 3jup n SER 11 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 3jup h GLU 12 N 0.00 0.00 0.00 4.33 3.07 -1.98 0.46 114.58 120.46 3jup h GLU 12 Ca 0.00 0.00 -0.32 0.00 -0.50 0.00 0.00 59.36 58.54 3jup h GLU 12 Cb 0.51 0.00 -0.06 0.00 -0.84 0.00 0.00 28.75 28.37 3jup h GLU 12 CO 0.00 0.08 -2.06 0.09 -1.40 0.00 0.00 179.01 175.72 3jup n ASN 13 N -3.29 0.40 0.14 1.42 3.02 -0.65 -3.28 115.26 113.03 3jup n ASN 13 Ca -0.00 0.19 -0.01 0.00 -0.03 0.00 0.00 54.58 54.73 3jup n ASN 13 Cb 0.29 0.54 0.20 0.00 -0.61 0.00 0.00 39.78 40.20 3jup n ASN 13 CO 0.00 0.00 0.00 -0.09 -2.62 0.00 0.00 177.26 174.55 3jup h ARG 14 N 0.00 0.00 -0.90 3.52 2.43 -1.39 -1.47 114.38 116.58 3jup h ARG 14 Ca -0.41 -0.00 0.05 0.00 -0.81 0.00 0.00 59.98 58.81 3jup h ARG 14 Cb 2.11 0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 31.60 3jup h ARG 14 CO 0.05 0.58 0.57 0.00 -1.51 0.00 0.00 179.97 179.66 3jup h ALA 15 N 1.42 1.22 0.08 2.80 0.00 -0.18 -1.83 119.26 122.76 3jup h ALA 15 Ca -0.01 -0.02 -0.27 0.00 0.00 0.00 0.00 54.91 54.61 3jup h ALA 15 Cb 1.02 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 3jup h ALA 15 CO 0.08 0.36 -1.45 1.96 0.00 0.00 0.00 179.25 180.20 3jup h GLN 16 N 1.06 0.16 -0.60 0.00 4.20 -1.53 -2.79 115.11 115.61 3jup h GLN 16 Ca 0.38 -0.27 0.11 0.00 0.06 0.00 0.00 58.65 58.93 3jup h GLN 16 Cb 0.11 0.10 -0.09 0.00 0.30 0.00 0.00 27.48 27.91 3jup h GLN 16 CO -0.15 1.13 0.11 0.28 -0.67 0.00 0.00 178.83 179.52 3jup h VAL 17 N -0.47 0.62 0.16 -0.54 2.07 -1.34 0.19 116.25 116.94 3jup h VAL 17 Ca -0.34 -0.08 -0.00 0.00 0.82 0.00 0.00 66.70 67.10 3jup h VAL 17 Cb 1.65 0.37 -0.01 0.00 -1.52 0.00 0.00 31.29 31.77 3jup h VAL 17 CO -0.03 0.04 -0.12 0.00 0.02 0.00 0.00 177.57 177.49 3jup h ALA 18 N 1.49 -0.27 -0.77 1.67 0.00 -1.43 -0.49 119.26 119.46 3jup h ALA 18 Ca 0.31 -0.05 0.15 0.00 0.00 0.00 0.00 54.91 55.33 3jup h ALA 18 Cb 0.48 0.16 -0.10 0.00 0.00 0.00 0.00 17.79 18.33 3jup h ALA 18 CO -0.42 -0.66 0.31 0.00 0.00 0.00 0.00 179.25 178.48 3jup h ALA 19 N 0.54 1.10 -0.21 0.00 0.00 -1.10 -1.48 119.26 118.11 3jup h ALA 19 Ca -0.01 0.12 -0.11 0.00 0.00 0.00 0.00 54.91 54.91 3jup h ALA 19 Cb 0.25 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.14 3jup h ALA 19 CO -0.01 -0.22 -0.29 -0.09 0.00 0.00 0.00 179.25 178.65 3jup h ARG 20 N 0.44 0.57 -0.66 0.00 2.43 -0.29 0.74 114.38 117.63 3jup h ARG 20 Ca 0.43 -0.33 -0.08 0.00 -0.81 0.00 0.00 59.98 59.19 3jup h ARG 20 Cb 0.67 0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 30.22 3jup h ARG 20 CO -0.42 0.93 0.08 1.96 -1.51 0.00 0.00 179.97 181.02 3jup h GLN 21 N 0.26 1.10 0.06 0.20 4.20 -0.88 0.38 115.11 120.43 3jup h GLN 21 Ca 0.02 -0.31 -0.00 0.00 0.06 0.00 0.00 58.65 58.42 3jup h GLN 21 Cb 0.86 -0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.52 3jup h GLN 21 CO 0.07 1.02 -0.03 1.25 -0.67 0.00 0.00 178.83 180.47 3jup h HIS 22 N 1.02 -0.07 -0.94 2.96 2.76 -1.14 -2.66 115.15 117.07 3jup h HIS 22 Ca 0.20 -0.00 0.06 0.00 -2.20 0.00 0.00 60.37 58.42 3jup h HIS 22 Cb 0.47 0.02 -0.06 0.00 1.55 0.00 0.00 27.41 29.39 3jup h HIS 22 CO 0.04 0.29 0.60 -0.91 -1.30 0.00 0.00 177.93 176.65 3jup h ASN 23 N -0.45 0.96 -0.82 3.26 2.35 -0.66 -2.21 115.58 118.01 3jup h ASN 23 Ca -0.01 0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 3jup h ASN 23 Cb 0.40 -0.20 -0.04 0.00 0.05 0.00 0.00 38.32 38.53 3jup h ASN 23 CO 0.01 0.62 0.53 -0.09 -1.65 0.00 0.00 177.43 176.85 3jup h ARG 24 N 1.11 1.09 -0.30 0.81 2.43 -0.91 -0.51 114.38 118.09 3jup h ARG 24 Ca 0.40 -0.08 -0.08 0.00 -0.81 0.00 0.00 59.98 59.41 3jup h ARG 24 Cb 0.14 -0.24 -0.02 0.00 -0.42 0.00 0.00 29.97 29.44 3jup h ARG 24 CO -0.16 0.74 -0.17 0.87 -1.51 0.00 0.00 179.97 179.74 3jup h LYS 25 N 1.12 0.54 -0.57 0.20 1.79 -1.05 -0.39 116.57 118.22 3jup h LYS 25 Ca 0.30 -0.18 -0.05 0.00 -2.18 0.00 0.00 60.65 58.54 3jup h LYS 25 Cb -0.10 -0.05 -0.02 0.00 -1.58 0.00 0.00 32.23 30.48 3jup h LYS 25 CO -0.06 0.69 0.16 0.82 -1.08 0.00 0.00 179.45 179.98 3jup h ILE 26 N 0.49 1.24 -0.34 1.86 1.08 -0.61 -1.16 117.51 120.07 3jup h ILE 26 Ca 0.08 -0.84 0.01 0.00 -0.39 0.00 0.00 64.86 63.73 3jup h ILE 26 Cb 0.57 0.71 -0.02 0.00 -3.07 0.00 0.00 36.82 35.01 3jup h ILE 26 CO 0.04 0.31 0.20 0.58 -0.69 0.00 0.00 178.15 178.59 3jup h VAL 27 N 0.80 1.04 -0.48 1.67 2.07 -0.83 0.91 116.25 121.43 3jup h VAL 27 Ca 0.18 -0.14 0.00 0.00 0.82 0.00 0.00 66.70 67.56 3jup h VAL 27 Cb 0.31 0.59 -0.02 0.00 -1.52 0.00 0.00 31.29 30.64 3jup h VAL 27 CO -0.00 0.07 0.31 -0.33 0.02 0.00 0.00 177.57 177.64 3jup h GLU 28 N 0.41 0.63 -0.42 1.57 5.08 -0.97 0.90 114.58 121.78 3jup h GLU 28 Ca 0.14 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 3jup h GLU 28 Cb 0.00 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.09 3jup h GLU 28 CO -0.06 0.43 0.28 1.96 -1.00 0.00 0.00 179.01 180.61 3jup h GLN 29 N 0.64 0.55 0.26 2.33 4.20 -0.61 -1.09 115.11 121.39 3jup h GLN 29 Ca 0.17 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.85 3jup h GLN 29 Cb -0.06 -0.12 -0.02 0.00 0.30 0.00 0.00 27.48 27.58 3jup h GLN 29 CO -0.04 0.36 -0.24 -0.92 -0.67 0.00 0.00 178.83 177.32 3jup h TYR 30 N 0.56 -0.64 0.00 2.96 3.20 -0.28 -1.79 116.97 120.98 3jup h TYR 30 Ca 0.15 0.00 -0.01 0.00 3.14 0.00 0.00 58.73 62.01 3jup h TYR 30 Cb -0.06 0.25 -0.00 0.00 1.54 0.00 0.00 36.73 38.45 3jup h TYR 30 CO -0.05 -0.36 -0.06 0.52 -1.64 0.00 0.00 178.16 176.57 3jup h MET 31 N -0.53 0.00 -0.11 1.82 2.86 -0.45 -2.31 114.93 116.21 3jup h MET 31 Ca -0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 3jup h MET 31 Cb 0.48 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.14 3jup h MET 31 CO -0.04 0.06 0.00 0.72 1.06 0.00 0.00 176.91 178.71 3jup n HIS 32 N -3.37 0.11 -2.22 -0.22 8.25 -0.45 -4.56 115.22 112.76 3jup n HIS 32 Ca -0.02 -0.05 -0.42 0.00 -0.26 0.00 0.00 57.72 56.97 3jup n HIS 32 Cb 0.21 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.29 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 -1.89 3.83 0.15 1.59 2.01 -0.71 -5.01 115.64 115.61 3jup s THR 33 Ca 0.32 1.12 0.02 0.00 0.31 0.00 0.00 61.69 63.46 3jup s THR 33 Cb 0.21 -3.72 -0.05 0.00 0.01 0.00 0.00 72.50 68.95 3jup s THR 33 CO 0.31 -0.05 -0.03 -0.13 -0.69 0.00 0.00 174.62 174.03 3jup s ARG 34 N 3.04 1.04 4.79 4.92 0.52 -1.26 -4.83 118.95 127.17 3jup s ARG 34 Ca 0.64 -1.48 0.00 0.00 -0.52 0.00 0.00 55.73 54.37 3jup s ARG 34 Cb -0.29 -0.30 0.00 0.00 0.52 0.00 0.00 34.95 34.88 3jup s ARG 34 CO 0.24 -0.08 0.00 0.41 0.02 0.00 0.00 175.30 175.89 3jup n GLY 35 N -0.19 2.09 0.32 -3.53 0.00 -1.26 -2.71 105.19 99.92 3jup n GLY 35 Ca -0.08 -0.46 0.15 0.00 0.00 0.00 0.00 46.02 45.62 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 0.00 1.61 4.39 -2.00 0.20 114.58 118.79 3jup h GLU 36 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 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 0.00 0.19 0.00 -1.16 0.00 0.00 179.01 178.04 3jup h ALA 37 N 1.86 1.19 0.00 3.43 0.00 -1.93 -0.91 119.26 122.90 3jup h ALA 37 Ca 0.12 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 3jup h ALA 37 Cb 0.51 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 3jup h ALA 37 CO -0.00 -0.19 -0.18 0.00 0.00 0.00 0.00 179.25 178.88 3jup h ARG 38 N 0.00 0.00 0.00 0.00 3.08 -1.05 -2.48 114.38 113.93 3jup h ARG 38 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3jup h ARG 38 Cb 0.38 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.43 3jup h ARG 38 CO 0.00 0.18 0.00 -0.07 -1.07 0.00 0.00 179.97 179.01 3jup h LEU 39 N 0.00 0.00 -2.00 3.04 3.38 -1.36 -2.96 115.31 115.42 3jup h LEU 39 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3jup h LEU 39 Cb 0.34 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.09 3jup h LEU 39 CO 0.02 0.00 0.00 0.29 0.09 0.00 0.00 178.44 178.84 3jup n LYS 40 N -2.41 1.23 0.20 1.13 5.02 -0.94 -4.70 118.16 117.70 3jup n LYS 40 Ca -0.01 -1.28 0.07 0.00 -2.02 0.00 0.00 58.31 55.06 3jup n LYS 40 Cb 0.07 -1.13 0.42 0.00 -0.02 0.00 0.00 35.03 34.37 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 1.15 0.00 -0.10 1.97 2.43 -1.43 -1.92 114.38 116.48 3jup h ARG 41 Ca 0.00 0.00 0.03 0.00 -0.81 0.00 0.00 59.98 59.20 3jup h ARG 41 Cb 0.42 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.97 3jup h ARG 41 CO 0.00 0.32 0.12 1.12 -1.51 0.00 0.00 179.97 180.02 3jup h HIS 42 N 0.00 0.00 0.00 2.20 2.07 -1.84 -0.12 115.15 117.46 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 0.74 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.72 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 -3.76 0.48 0.00 6.12 4.77 -0.72 -2.14 117.00 121.76 3jup n LEU 43 Ca -0.00 0.68 0.12 0.00 -0.03 0.00 0.00 56.01 56.77 3jup n LEU 43 Cb 0.23 -0.68 0.62 0.00 -2.33 0.00 0.00 43.42 41.26 3jup n LEU 43 CO 0.27 -0.70 0.91 0.18 -1.33 0.00 0.00 177.39 176.71 3jup n LEU 44 N -2.10 0.00 -4.90 2.23 4.77 -0.06 -4.88 117.00 112.06 3jup n LEU 44 Ca 0.00 0.30 -0.26 0.00 -0.03 0.00 0.00 56.01 56.02 3jup n LEU 44 Cb 0.11 -0.30 -0.04 0.00 -2.33 0.00 0.00 43.42 40.86 3jup n LEU 44 CO 0.12 -0.05 -0.13 -0.36 -1.33 0.00 0.00 177.39 175.64 3jup s PHE 45 N -2.60 3.38 0.85 -1.77 0.08 -0.91 -0.54 117.98 116.48 3jup s PHE 45 Ca 0.23 0.07 -0.10 0.00 0.12 0.00 0.00 56.93 57.24 3jup s PHE 45 Cb 0.17 -1.61 0.11 0.00 -0.57 0.00 0.00 43.02 41.11 3jup s PHE 45 CO 0.38 0.52 1.13 0.95 -0.10 0.00 0.00 175.22 178.09 3jup s THR 46 N -1.75 2.57 0.26 0.64 -4.23 -0.50 -4.70 115.64 107.91 3jup s THR 46 Ca 0.33 0.19 -0.02 0.00 -1.18 0.00 0.00 61.69 61.01 3jup s THR 46 Cb -0.11 -2.40 0.23 0.00 1.34 0.00 0.00 72.50 71.57 3jup s THR 46 CO 0.27 -0.24 1.78 -0.08 -0.54 0.00 0.00 174.62 175.81 3jup h GLU 47 N -1.56 0.66 -0.41 3.99 4.57 -1.96 -0.54 114.58 119.34 3jup h GLU 47 Ca -0.43 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 57.71 3jup h GLU 47 Cb 1.25 -0.15 0.00 0.00 -0.16 0.00 0.00 28.75 29.69 3jup h GLU 47 CO 0.45 0.44 0.00 -0.40 -1.18 0.00 0.00 179.01 178.32 3jup n ASP 48 N -4.82 2.39 -4.73 1.04 3.85 -1.26 -1.26 116.55 111.75 3jup n ASP 48 Ca 0.16 -1.96 -0.35 0.00 -0.71 0.00 0.00 54.79 51.93 3jup n ASP 48 Cb 0.38 -0.27 0.07 0.00 -1.35 0.00 0.00 41.12 39.95 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 -1.11 2.57 -0.03 6.12 0.00 -0.21 -4.19 107.32 110.47 3jup s GLY 49 Ca 0.31 1.01 0.07 0.00 0.00 0.00 0.00 44.72 46.11 3jup s GLY 49 CO 0.22 1.42 -0.25 0.14 0.00 0.00 0.00 173.10 174.63 3jup s VAL 50 N -1.74 1.98 0.35 1.40 1.01 -0.59 0.52 120.40 123.33 3jup s VAL 50 Ca 0.77 -1.06 0.04 0.00 0.00 0.00 0.00 61.98 61.73 3jup s VAL 50 Cb -0.32 -1.66 -0.04 0.00 0.00 0.00 0.00 36.38 34.36 3jup s VAL 50 CO 0.41 0.56 0.13 -0.83 0.00 0.00 0.00 175.10 175.37 3jup s GLY 51 N -0.41 2.28 0.00 4.51 0.00 -0.63 -0.35 107.32 112.73 3jup s GLY 51 Ca 0.04 -1.61 0.00 0.00 0.00 0.00 0.00 44.72 43.15 3jup s GLY 51 CO 0.01 -1.72 0.00 0.61 0.00 0.00 0.00 173.10 172.00 3jup n GLY 52 N -0.73 0.94 3.35 0.20 0.00 -1.19 0.83 105.19 108.60 3jup n GLY 52 Ca -0.02 -1.92 -0.36 0.00 0.00 0.00 0.00 46.02 43.72 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 3.32 0.00 0.99 2.96 -0.58 -1.54 118.68 123.84 3jup s LEU 53 Ca 0.00 -0.44 0.25 0.00 -0.22 0.00 0.00 54.13 53.72 3jup s LEU 53 Cb 0.00 -1.83 0.55 0.00 0.50 0.00 0.00 46.19 45.42 3jup s LEU 53 CO 0.00 -0.07 1.44 0.79 -1.32 0.00 0.00 176.35 177.19 3jup n TRP 54 N 4.85 0.00 -3.97 5.38 8.01 -0.42 -0.23 117.44 131.06 3jup n TRP 54 Ca -0.17 0.00 -0.31 0.00 -1.31 0.00 0.00 57.50 55.72 3jup n TRP 54 Cb 0.50 -0.19 -0.15 0.00 -2.01 0.00 0.00 31.31 29.46 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 -2.82 2.08 0.29 -0.99 -4.23 -1.24 -4.49 115.64 104.24 3jup s THR 55 Ca 0.16 -2.24 0.06 0.00 -1.18 0.00 0.00 61.69 58.49 3jup s THR 55 Cb 0.18 -2.54 -0.06 0.00 1.34 0.00 0.00 72.50 71.42 3jup s THR 55 CO 0.64 -0.62 -0.03 0.42 -0.54 0.00 0.00 174.62 174.50 3jup s THR 56 N 0.97 1.54 0.35 3.99 -4.23 -1.26 -4.68 115.64 112.31 3jup s THR 56 Ca 0.11 -2.09 0.26 0.00 -1.18 0.00 0.00 61.69 58.79 3jup s THR 56 Cb -0.19 -2.54 0.27 0.00 1.34 0.00 0.00 72.50 71.38 3jup s THR 56 CO -0.10 -0.23 2.01 -2.24 -0.54 0.00 0.00 174.62 173.52 3jup h ASP 57 N 2.23 0.00 1.81 3.99 3.04 -1.96 -2.59 116.42 122.94 3jup h ASP 57 Ca -0.40 0.00 -0.02 0.00 -3.24 0.00 0.00 57.03 53.37 3jup h ASP 57 Cb 1.24 0.00 -0.00 0.00 -1.04 0.00 0.00 39.33 39.52 3jup h ASP 57 CO 0.68 0.15 -0.08 0.77 -2.04 0.00 0.00 179.24 178.72 3jup h SER 58 N 0.00 0.00 0.00 4.15 4.64 -2.02 -3.46 113.55 116.86 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 0.43 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.52 3jup h SER 58 CO 0.02 0.08 0.00 0.61 -0.87 0.00 0.00 176.83 176.67 3jup n GLY 59 N 1.00 1.29 3.69 -0.77 0.00 -0.98 -5.04 105.19 104.38 3jup n GLY 59 Ca 0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.58 2.97 0.49 1.61 -1.52 -1.26 -4.88 119.66 116.49 3jup s GLN 60 Ca 0.00 -0.43 -0.23 0.00 -1.95 0.00 0.00 55.36 52.75 3jup s GLN 60 Cb 0.00 -2.79 -0.08 0.00 -0.22 0.00 0.00 33.01 29.92 3jup s GLN 60 CO 0.00 0.69 1.18 -2.30 -0.25 0.00 0.00 175.29 174.61 3jup n PRO 61 N 1.98 1.54 -3.37 2.91 -0.02 -1.26 -4.56 135.00 132.22 3jup n PRO 61 Ca -0.18 0.56 -0.45 0.00 -2.02 0.00 0.00 63.50 61.41 3jup n PRO 61 Cb 0.53 -2.32 -0.07 0.00 -0.02 0.00 0.00 33.50 31.62 3jup n PRO 61 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 3jup s ILE 62 N -1.30 5.20 -0.16 4.25 1.01 0.68 -4.98 121.20 125.90 3jup s ILE 62 Ca 0.67 -1.23 -0.08 0.00 0.00 0.00 0.00 60.65 60.02 3jup s ILE 62 Cb -0.47 -4.19 -0.04 0.00 0.01 0.00 0.00 42.46 37.76 3jup s ILE 62 CO 0.53 -0.68 0.13 0.00 0.00 0.00 0.00 174.94 174.92 3jup s ALA 63 N 1.62 3.75 -0.31 9.38 0.00 -1.26 -1.52 121.76 133.42 3jup s ALA 63 Ca 0.04 -0.67 -0.05 0.00 0.00 0.00 0.00 51.96 51.27 3jup s ALA 63 Cb -0.26 -2.04 0.03 0.00 0.00 0.00 0.00 23.12 20.84 3jup s ALA 63 CO 0.05 0.39 0.06 0.42 0.00 0.00 0.00 175.76 176.68 3jup s ILE 64 N -0.33 3.62 -0.37 0.00 1.01 0.24 -4.96 121.20 120.40 3jup s ILE 64 Ca 0.11 -1.03 -0.09 0.00 0.00 0.00 0.00 60.65 59.64 3jup s ILE 64 Cb -0.12 -2.97 0.05 0.00 0.01 0.00 0.00 42.46 39.43 3jup s ILE 64 CO 0.01 -0.05 0.19 -0.13 0.00 0.00 0.00 174.94 174.96 3jup s ARG 65 N 1.40 2.69 0.00 2.79 0.52 -1.26 -1.61 118.95 123.48 3jup s ARG 65 Ca -0.01 -1.22 0.00 0.00 -0.52 0.00 0.00 55.73 53.98 3jup s ARG 65 Cb -0.19 -3.65 0.00 0.00 0.52 0.00 0.00 34.95 31.63 3jup s ARG 65 CO 0.01 -0.76 0.00 0.41 0.02 0.00 0.00 175.30 174.98 3jup n GLY 66 N 4.91 2.86 0.27 -3.53 0.00 0.18 -4.60 105.19 105.28 3jup n GLY 66 Ca -0.11 -1.76 -0.01 0.00 0.00 0.00 0.00 46.02 44.14 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 0.69 -0.68 1.61 2.43 -1.32 -0.69 114.38 116.43 3jup h ARG 67 Ca 0.00 -0.04 -0.07 0.00 -0.81 0.00 0.00 59.98 59.06 3jup h ARG 67 Cb 0.00 -0.16 -0.03 0.00 -0.42 0.00 0.00 29.97 29.37 3jup h ARG 67 CO 0.00 0.46 0.15 0.93 -1.51 0.00 0.00 179.97 180.00 3jup h GLU 68 N 0.71 1.10 -0.09 0.20 5.08 -1.90 -0.92 114.58 118.77 3jup h GLU 68 Ca 0.31 -0.28 -0.18 0.00 -1.00 0.00 0.00 59.36 58.22 3jup h GLU 68 Cb 0.19 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.29 3jup h GLU 68 CO -0.18 0.99 -0.69 0.87 -1.00 0.00 0.00 179.01 178.99 3jup h LYS 69 N 1.03 0.41 -0.84 2.33 6.56 -1.68 -1.87 116.57 122.53 3jup h LYS 69 Ca 0.21 -0.32 -0.01 0.00 -1.06 0.00 0.00 60.65 59.47 3jup h LYS 69 Cb 0.39 0.06 -0.04 0.00 -0.57 0.00 0.00 32.23 32.07 3jup h LYS 69 CO 0.01 0.95 0.50 -0.07 -2.06 0.00 0.00 179.45 178.77 3jup h LEU 70 N 0.29 1.01 -0.29 2.94 3.38 -0.75 0.28 115.31 122.16 3jup h LEU 70 Ca -0.02 -0.06 -0.04 0.00 0.09 0.00 0.00 57.88 57.84 3jup h LEU 70 Cb 1.26 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 3jup h LEU 70 CO 0.12 0.78 0.01 1.23 0.09 0.00 0.00 178.44 180.67 3jup h GLY 71 N 1.17 0.55 1.45 0.83 0.00 -0.92 -1.94 103.07 104.21 3jup h GLY 71 Ca 0.30 -0.40 -0.02 0.00 0.00 0.00 0.00 47.33 47.21 3jup h GLY 71 CO -0.06 0.37 0.21 0.83 0.00 0.00 0.00 176.54 177.89 3jup h GLU 72 N 0.31 0.71 -0.03 4.80 5.08 -0.94 -2.98 114.58 121.52 3jup h GLU 72 Ca 0.08 -0.10 -0.14 0.00 -1.00 0.00 0.00 59.36 58.21 3jup h GLU 72 Cb 0.41 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.52 3jup h GLU 72 CO 0.01 0.58 -0.60 1.25 -1.00 0.00 0.00 179.01 179.25 3jup h HIS 73 N 0.71 0.15 -0.06 4.33 2.76 -0.09 -2.70 115.15 120.25 3jup h HIS 73 Ca 0.17 -0.06 -0.00 0.00 -2.20 0.00 0.00 60.37 58.28 3jup h HIS 73 Cb 0.13 -0.03 -0.00 0.00 1.55 0.00 0.00 27.41 29.06 3jup h HIS 73 CO 0.01 0.69 0.03 0.00 -1.30 0.00 0.00 177.93 177.35 3jup h ALA 74 N 1.30 1.93 -0.68 5.26 0.00 -1.20 -1.30 119.26 124.57 3jup h ALA 74 Ca -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 3jup h ALA 74 Cb 1.09 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.82 3jup h ALA 74 CO 0.09 0.06 0.31 0.28 0.00 0.00 0.00 179.25 179.99 3jup h VAL 75 N 0.08 1.23 -0.20 0.00 2.07 -1.55 -0.53 116.25 117.35 3jup h VAL 75 Ca 0.02 -0.67 -0.02 0.00 0.82 0.00 0.00 66.70 66.85 3jup h VAL 75 Cb 0.02 0.41 -0.01 0.00 -1.52 0.00 0.00 31.29 30.19 3jup h VAL 75 CO -0.00 0.28 0.06 -0.25 0.02 0.00 0.00 177.57 177.68 3jup h TRP 76 N 0.95 0.33 0.00 1.57 7.01 -1.47 -2.52 115.95 121.82 3jup h TRP 76 Ca 0.23 -0.03 -0.10 0.00 2.11 0.00 0.00 58.89 61.10 3jup h TRP 76 Cb 0.14 -0.09 -0.01 0.00 -2.10 0.00 0.00 29.16 27.09 3jup h TRP 76 CO 0.01 0.40 -0.48 0.66 -2.79 0.00 0.00 178.44 176.24 3jup h SER 77 N 0.15 0.00 0.45 2.65 4.64 -1.05 -0.29 113.55 120.10 3jup h SER 77 Ca 0.06 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.22 3jup h SER 77 Cb 0.23 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.31 3jup h SER 77 CO -0.00 0.48 -0.71 0.25 -0.87 0.00 0.00 176.83 175.97 3jup h LEU 78 N 0.00 0.26 -0.04 5.97 5.85 -1.07 0.20 115.31 126.48 3jup h LEU 78 Ca -0.00 -0.17 -0.01 0.00 0.84 0.00 0.00 57.88 58.53 3jup h LEU 78 Cb 0.92 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 41.87 3jup h LEU 78 CO 0.06 0.88 -0.02 -0.61 -0.34 0.00 0.00 178.44 178.42 3jup h GLN 79 N 0.15 0.09 0.00 1.25 4.15 -0.92 -3.12 115.11 116.71 3jup h GLN 79 Ca -0.02 -0.04 -0.10 0.00 0.77 0.00 0.00 58.65 59.26 3jup h GLN 79 Cb 1.26 -0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.93 3jup h GLN 79 CO 0.11 0.47 -0.49 0.00 -1.93 0.00 0.00 178.83 176.99 3jup n PHE 81 N -3.52 1.23 0.24 0.00 3.01 0.70 -0.13 117.46 119.00 3jup n PHE 81 Ca -0.00 -3.80 0.12 0.00 1.01 0.00 0.00 57.45 54.78 3jup n PHE 81 Cb 0.60 -0.30 0.58 0.00 -0.01 0.00 0.00 39.48 40.35 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 4.78 0.00 0.00 -1.08 0.13 -1.69 -3.21 132.00 130.92 3jup h PRO 82 Ca 0.17 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.29 3jup h PRO 82 Cb 0.81 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.92 3jup h PRO 82 CO 0.58 0.16 -0.25 -0.40 -0.23 0.00 0.00 178.00 177.86 3jup n ASP 83 N -3.39 1.50 -4.62 1.44 5.68 -1.26 -4.82 116.55 111.08 3jup n ASP 83 Ca -0.00 -2.77 -0.49 0.00 -0.50 0.00 0.00 54.79 51.03 3jup n ASP 83 Cb 0.35 -0.36 -0.04 0.00 -1.14 0.00 0.00 41.12 39.93 3jup n ASP 83 CO 0.00 0.00 0.00 1.87 -1.33 0.00 0.00 177.20 177.74 3jup n TRP 84 N -0.87 1.71 -4.22 2.11 -0.00 -1.21 -4.80 117.44 110.16 3jup n TRP 84 Ca 0.11 0.54 -0.19 0.00 -0.00 0.00 0.00 57.50 57.96 3jup n TRP 84 Cb 0.69 -2.38 -0.16 0.00 -0.00 0.00 0.00 31.31 29.46 3jup n TRP 84 CO 0.00 0.00 0.00 0.14 -0.00 0.00 0.00 177.69 177.83 3jup s VAL 85 N 0.29 0.57 0.05 5.87 -7.23 -0.99 -4.66 120.40 114.30 3jup s VAL 85 Ca 0.77 -0.19 -0.22 0.00 -1.81 0.00 0.00 61.98 60.54 3jup s VAL 85 Cb -0.82 -0.55 -0.06 0.00 0.56 0.00 0.00 36.38 35.51 3jup s VAL 85 CO 0.47 0.21 0.65 0.26 -0.31 0.00 0.00 175.10 176.38 3jup s TRP 86 N 0.58 3.76 0.24 2.82 0.52 -1.26 -1.94 118.94 123.66 3jup s TRP 86 Ca -0.08 1.35 0.02 0.00 0.02 0.00 0.00 56.10 57.40 3jup s TRP 86 Cb -0.11 -2.65 -0.05 0.00 -1.15 0.00 0.00 33.47 29.51 3jup s TRP 86 CO 0.00 0.42 0.07 0.95 0.02 0.00 0.00 176.95 178.41 3jup s THR 87 N -0.55 0.66 -1.38 2.01 -4.23 -0.23 -4.90 115.64 107.02 3jup s THR 87 Ca 0.33 -2.00 -0.05 0.00 -1.18 0.00 0.00 61.69 58.79 3jup s THR 87 Cb -0.20 -2.52 0.03 0.00 1.34 0.00 0.00 72.50 71.15 3jup s THR 87 CO 0.20 -0.12 0.86 0.47 -0.54 0.00 0.00 174.62 175.49 3jup n ASP 88 N -0.43 -2.86 -4.69 3.99 8.00 -1.26 -0.82 116.55 118.48 3jup n ASP 88 Ca -0.02 -0.77 -0.42 0.00 0.71 0.00 0.00 54.79 54.29 3jup n ASP 88 Cb 0.65 -4.16 -0.03 0.00 -0.02 0.00 0.00 41.12 37.56 3jup n ASP 88 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3jup s ILE 89 N -3.50 4.83 -0.13 0.53 1.01 -1.26 -4.28 121.20 118.40 3jup s ILE 89 Ca 0.27 1.98 0.01 0.00 0.00 0.00 0.00 60.65 62.92 3jup s ILE 89 Cb -0.13 -4.29 0.02 0.00 0.01 0.00 0.00 42.46 38.07 3jup s ILE 89 CO 0.81 0.06 -0.16 -1.58 0.00 0.00 0.00 174.94 174.06 3jup s GLN 90 N 1.73 2.37 -0.18 2.79 0.74 0.10 -5.02 119.66 122.19 3jup s GLN 90 Ca 0.48 -0.61 -0.08 0.00 0.05 0.00 0.00 55.36 55.20 3jup s GLN 90 Cb -0.19 -2.04 -0.04 0.00 1.10 0.00 0.00 33.01 31.83 3jup s GLN 90 CO 0.20 -0.11 0.09 0.42 -0.55 0.00 0.00 175.29 175.34 3jup s ILE 91 N 1.11 5.09 -0.26 -2.34 1.01 -1.26 -1.52 121.20 123.03 3jup s ILE 91 Ca -0.03 0.07 -0.03 0.00 0.00 0.00 0.00 60.65 60.66 3jup s ILE 91 Cb -0.14 -3.29 0.02 0.00 0.01 0.00 0.00 42.46 39.05 3jup s ILE 91 CO -0.04 0.47 -0.02 -0.36 0.00 0.00 0.00 174.94 174.99 3jup s PHE 92 N 0.20 3.08 0.68 3.97 0.40 0.20 -5.01 117.98 121.49 3jup s PHE 92 Ca 0.06 -1.33 -0.14 0.00 -0.60 0.00 0.00 56.93 54.93 3jup s PHE 92 Cb -0.12 -2.12 0.01 0.00 0.51 0.00 0.00 43.02 41.30 3jup s PHE 92 CO -0.00 -0.67 1.10 -1.21 0.70 0.00 0.00 175.22 175.14 3jup s GLU 93 N 1.39 2.70 0.40 0.44 2.02 -1.26 -1.46 118.70 122.94 3jup s GLU 93 Ca 0.01 1.33 0.03 0.00 0.02 0.00 0.00 54.97 56.37 3jup s GLU 93 Cb -0.17 -1.94 -0.01 0.00 0.10 0.00 0.00 34.13 32.11 3jup s GLU 93 CO -0.02 -1.32 0.11 0.25 0.02 0.00 0.00 175.26 174.30 3jup n THR 94 N -2.64 0.00 0.31 3.63 -2.24 -1.21 -4.87 114.28 107.25 3jup n THR 94 Ca 0.10 -2.23 0.19 0.00 -2.27 0.00 0.00 64.05 59.84 3jup n THR 94 Cb 0.52 0.73 0.98 0.00 -2.10 0.00 0.00 70.33 70.46 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 -5.19 -0.78 -0.00 -1.99 -3.39 115.11 103.76 3jup h GLN 95 Ca -0.32 0.00 -0.63 0.00 -0.00 0.00 0.00 58.65 57.70 3jup h GLN 95 Cb 1.15 0.00 -0.15 0.00 -0.00 0.00 0.00 27.48 28.48 3jup h GLN 95 CO 0.51 0.02 -0.17 0.34 -0.00 0.00 0.00 178.83 179.54 3jup s ASP 96 N -5.60 6.29 0.41 0.06 -1.08 -1.26 -4.96 116.67 110.53 3jup s ASP 96 Ca -0.03 0.24 0.29 0.00 -0.52 0.00 0.00 52.55 52.53 3jup s ASP 96 Cb 0.13 -2.23 1.20 0.00 -1.46 0.00 0.00 42.92 40.55 3jup s ASP 96 CO 0.49 -0.26 1.86 1.55 0.52 0.00 0.00 175.17 179.32 3jup h PRO 97 N 8.21 0.00 -0.62 4.34 0.13 -1.91 -2.49 132.00 139.67 3jup h PRO 97 Ca -0.30 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.83 3jup h PRO 97 Cb 1.15 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.28 3jup h PRO 97 CO 0.68 0.00 0.00 0.09 -0.23 0.00 0.00 178.00 178.54 3jup n ASN 98 N -2.66 5.28 -3.80 1.44 3.02 -1.26 -4.24 115.26 113.03 3jup n ASN 98 Ca 0.01 -2.81 -0.24 0.00 -0.03 0.00 0.00 54.58 51.51 3jup n ASN 98 Cb 0.26 -0.66 -0.17 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 -2.54 0.86 0.10 3.10 -0.11 -0.94 -0.72 118.94 118.69 3jup s TRP 99 Ca 0.50 -0.30 0.07 0.00 1.22 0.00 0.00 56.10 57.59 3jup s TRP 99 Cb 0.38 -0.90 -0.03 0.00 -1.50 0.00 0.00 33.47 31.41 3jup s TRP 99 CO 0.16 -0.37 -0.17 -0.06 -4.62 0.00 0.00 176.95 171.89 3jup s PHE 100 N 1.89 1.49 0.02 5.86 0.40 0.01 -3.34 117.98 124.32 3jup s PHE 100 Ca 0.05 -0.47 0.09 0.00 -0.60 0.00 0.00 56.93 55.99 3jup s PHE 100 Cb -0.12 -0.81 -0.02 0.00 0.51 0.00 0.00 43.02 42.58 3jup s PHE 100 CO -0.06 0.15 -0.26 -1.58 0.70 0.00 0.00 175.22 174.18 3jup s TRP 101 N -1.55 2.27 -0.05 0.36 0.52 -0.53 -0.60 118.94 119.37 3jup s TRP 101 Ca 0.05 -0.42 0.05 0.00 0.02 0.00 0.00 56.10 55.80 3jup s TRP 101 Cb -0.08 -1.40 -0.01 0.00 -1.15 0.00 0.00 33.47 30.83 3jup s TRP 101 CO 0.03 0.05 -0.20 0.08 0.02 0.00 0.00 176.95 176.94 3jup s VAL 102 N -0.71 1.62 -0.14 4.03 1.01 -0.05 0.59 120.40 126.75 3jup s VAL 102 Ca 0.11 -0.83 -0.02 0.00 0.00 0.00 0.00 61.98 61.24 3jup s VAL 102 Cb -0.10 -1.38 -0.02 0.00 0.00 0.00 0.00 36.38 34.88 3jup s VAL 102 CO 0.01 0.46 -0.07 -0.70 0.00 0.00 0.00 175.10 174.80 3jup s GLU 103 N -0.06 3.50 0.34 2.72 2.12 -0.58 -0.61 118.70 126.13 3jup s GLU 103 Ca -0.03 -0.57 -0.17 0.00 0.36 0.00 0.00 54.97 54.56 3jup s GLU 103 Cb -0.12 -2.80 0.04 0.00 0.26 0.00 0.00 34.13 31.51 3jup s GLU 103 CO 0.02 0.28 0.73 0.00 -0.54 0.00 0.00 175.26 175.75 3jup s ARG 105 N -3.06 2.47 -0.07 0.00 1.81 0.00 -0.82 118.95 119.28 3jup s ARG 105 Ca 0.15 -1.57 -0.24 0.00 -1.72 0.00 0.00 55.73 52.35 3jup s ARG 105 Cb -0.05 -2.27 0.05 0.00 -0.45 0.00 0.00 34.95 32.24 3jup s ARG 105 CO 0.10 -0.07 0.55 0.20 -0.68 0.00 0.00 175.30 175.40 3jup s GLY 106 N -4.01 -0.43 0.18 -3.53 0.00 -0.92 -1.07 107.32 97.55 3jup s GLY 106 Ca 0.43 1.08 -0.19 0.00 0.00 0.00 0.00 44.72 46.04 3jup s GLY 106 CO 0.25 0.79 0.54 -1.83 0.00 0.00 0.00 173.10 172.86 3jup s GLU 107 N -0.96 1.32 0.00 2.90 -1.05 -0.82 -2.17 118.70 117.93 3jup s GLU 107 Ca -0.10 -0.71 0.00 0.00 -0.15 0.00 0.00 54.97 54.02 3jup s GLU 107 Cb -0.02 0.54 0.00 0.00 -0.44 0.00 0.00 34.13 34.21 3jup s GLU 107 CO 0.07 -0.56 0.00 0.41 0.95 0.00 0.00 175.26 176.12 3jup n GLY 108 N -0.34 0.26 3.76 -3.83 0.00 -0.33 -2.34 105.19 102.37 3jup n GLY 108 Ca -0.13 -1.11 -0.40 0.00 0.00 0.00 0.00 46.02 44.37 3jup n GLY 108 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jup n ALA 109 N -0.67 2.11 -3.54 4.61 0.00 -1.26 -1.03 120.51 120.72 3jup n ALA 109 Ca 0.00 0.28 -0.33 0.00 0.00 0.00 0.00 53.44 53.39 3jup n ALA 109 Cb 0.00 -2.40 -0.15 0.00 0.00 0.00 0.00 19.45 16.90 3jup n ALA 109 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 3jup s ILE 110 N -1.17 2.53 -0.48 0.00 2.07 -0.41 -4.19 121.20 119.55 3jup s ILE 110 Ca 0.59 -0.81 0.03 0.00 -1.41 0.00 0.00 60.65 59.05 3jup s ILE 110 Cb -0.46 -2.06 0.16 0.00 0.13 0.00 0.00 42.46 40.22 3jup s ILE 110 CO 0.59 0.52 0.34 -0.69 -1.91 0.00 0.00 174.94 173.79 3jup s VAL 111 N 0.88 1.17 -0.10 4.00 1.01 0.81 -1.07 120.40 127.09 3jup s VAL 111 Ca -0.04 -2.91 -0.04 0.00 0.00 0.00 0.00 61.98 58.99 3jup s VAL 111 Cb -0.15 -1.80 -0.04 0.00 0.00 0.00 0.00 36.38 34.39 3jup s VAL 111 CO -0.02 -1.08 0.06 -0.36 0.00 0.00 0.00 175.10 173.71 3jup s PHE 112 N -0.12 3.33 0.03 5.22 2.99 -1.26 -4.28 117.98 123.88 3jup s PHE 112 Ca 0.26 0.31 -0.38 0.00 0.00 0.00 0.00 56.93 57.13 3jup s PHE 112 Cb -0.08 -1.86 -0.17 0.00 0.00 0.00 0.00 43.02 40.92 3jup s PHE 112 CO -0.12 0.55 1.37 -2.30 -0.00 0.00 0.00 175.22 174.72 3jup n PRO 113 N 2.15 1.04 -0.87 0.24 -0.02 -1.26 -2.79 135.00 133.49 3jup n PRO 113 Ca -0.19 0.38 0.00 0.00 -2.02 0.00 0.00 63.50 61.67 3jup n PRO 113 Cb 0.54 -2.01 0.00 0.00 -0.02 0.00 0.00 33.50 32.01 3jup n PRO 113 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3jup n GLY 114 N 2.66 0.74 3.17 -1.23 0.00 -1.26 -5.02 105.19 104.24 3jup n GLY 114 Ca 0.20 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.98 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 -2.83 1.48 0.37 1.61 1.51 -1.12 -5.12 117.35 113.24 3jup s TYR 115 Ca 0.00 -0.32 -0.27 0.00 -1.01 0.00 0.00 57.07 55.47 3jup s TYR 115 Cb 0.00 -0.91 -0.11 0.00 -0.11 0.00 0.00 41.96 40.83 3jup s TYR 115 CO 0.00 0.02 1.31 -0.35 -1.11 0.00 0.00 175.55 175.43 3jup n PRO 116 N 2.25 2.15 -1.66 -1.71 -0.05 -1.26 -4.54 135.00 130.17 3jup n PRO 116 Ca -0.16 0.76 -0.45 0.00 -0.05 0.00 0.00 63.50 63.60 3jup n PRO 116 Cb 0.54 -2.39 -0.02 0.00 -0.05 0.00 0.00 33.50 31.57 3jup n PRO 116 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 175.50 173.32 3jup n ARG 117 N 0.39 1.93 -3.31 0.54 0.63 -1.26 -4.78 116.66 110.79 3jup n ARG 117 Ca 0.05 0.68 -0.12 0.00 -0.92 0.00 0.00 57.85 57.54 3jup n ARG 117 Cb 0.37 -2.29 -0.04 0.00 0.45 0.00 0.00 32.46 30.95 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 1.82 3.44 3.12 5.14 0.00 -0.23 -4.99 105.19 113.50 3jup n GLY 118 Ca 0.10 -1.86 -0.33 0.00 0.00 0.00 0.00 46.02 43.94 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 -2.81 2.63 -0.19 1.61 2.00 -1.26 -1.28 119.66 120.35 3jup s GLN 119 Ca 0.20 -1.09 -0.10 0.00 -2.00 0.00 0.00 55.36 52.36 3jup s GLN 119 Cb 0.01 -2.82 -0.05 0.00 0.80 0.00 0.00 33.01 30.95 3jup s GLN 119 CO 0.14 -0.42 0.15 -0.47 -0.50 0.00 0.00 175.29 174.20 3jup s TYR 120 N 1.22 3.43 0.01 1.67 5.04 -0.20 -4.69 117.35 123.83 3jup s TYR 120 Ca -0.02 0.38 0.01 0.00 -2.44 0.00 0.00 57.07 55.00 3jup s TYR 120 Cb -0.17 -2.17 -0.01 0.00 0.35 0.00 0.00 41.96 39.96 3jup s TYR 120 CO -0.07 0.32 -0.03 -0.98 -1.34 0.00 0.00 175.55 173.44 3jup s ARG 121 N 0.27 0.26 0.26 4.97 1.70 -1.26 -1.19 118.95 123.96 3jup s ARG 121 Ca 0.10 -0.26 -0.14 0.00 -0.47 0.00 0.00 55.73 54.96 3jup s ARG 121 Cb -0.11 -0.16 0.00 0.00 -0.57 0.00 0.00 34.95 34.11 3jup s ARG 121 CO -0.01 0.04 0.53 1.21 -1.08 0.00 0.00 175.30 175.99 3jup s ASN 122 N -0.48 -0.10 -0.18 -2.89 3.04 -0.92 -4.76 114.94 108.66 3jup s ASN 122 Ca -0.03 -0.89 -0.09 0.00 0.04 0.00 0.00 52.86 51.88 3jup s ASN 122 Cb -0.04 0.62 -0.05 0.00 -1.54 0.00 0.00 41.25 40.25 3jup s ASN 122 CO -0.00 -1.19 0.14 -2.28 -3.04 0.00 0.00 177.10 170.72 3jup s HIS 123 N -3.94 3.47 0.04 0.43 5.65 -1.26 -2.17 115.29 117.50 3jup s HIS 123 Ca 0.20 0.40 0.05 0.00 0.25 0.00 0.00 55.06 55.96 3jup s HIS 123 Cb -0.02 -2.10 -0.02 0.00 -1.18 0.00 0.00 32.58 29.26 3jup s HIS 123 CO 0.09 0.42 -0.15 -0.06 -0.65 0.00 0.00 174.74 174.39 3jup s PHE 124 N -0.03 1.29 -0.10 3.88 0.40 -0.00 -4.25 117.98 119.17 3jup s PHE 124 Ca 0.10 -0.35 0.03 0.00 -0.60 0.00 0.00 56.93 56.11 3jup s PHE 124 Cb -0.11 -0.77 -0.01 0.00 0.51 0.00 0.00 43.02 42.64 3jup s PHE 124 CO -0.00 0.04 -0.20 -0.51 0.70 0.00 0.00 175.22 175.24 3jup s LEU 125 N -1.10 2.30 -0.05 -0.37 1.43 -0.02 -1.46 118.68 119.42 3jup s LEU 125 Ca 0.02 -0.46 0.05 0.00 -1.03 0.00 0.00 54.13 52.71 3jup s LEU 125 Cb -0.08 -1.47 -0.02 0.00 0.03 0.00 0.00 46.19 44.65 3jup s LEU 125 CO 0.01 0.19 -0.19 -1.00 0.23 0.00 0.00 176.35 175.59 3jup s HIS 126 N 0.20 2.57 -0.14 0.29 3.76 0.21 -0.46 115.29 121.72 3jup s HIS 126 Ca -0.12 -0.33 -0.04 0.00 -0.15 0.00 0.00 55.06 54.42 3jup s HIS 126 Cb -0.16 -1.60 -0.03 0.00 1.11 0.00 0.00 32.58 31.89 3jup s HIS 126 CO 0.07 0.05 0.00 0.45 -0.85 0.00 0.00 174.74 174.46 3jup s SER 127 N -0.57 5.16 -0.11 1.40 0.15 0.05 -0.87 113.70 118.91 3jup s SER 127 Ca 0.08 0.01 -0.00 0.00 0.70 0.00 0.00 55.95 56.74 3jup s SER 127 Cb -0.11 -1.74 0.02 0.00 -1.71 0.00 0.00 66.02 62.49 3jup s SER 127 CO 0.01 0.24 -0.08 -0.36 1.20 0.00 0.00 173.24 174.25 3jup s PHE 128 N -0.03 1.47 -0.00 3.44 0.08 0.23 -1.18 117.98 121.98 3jup s PHE 128 Ca 0.03 -0.72 0.05 0.00 0.12 0.00 0.00 56.93 56.41 3jup s PHE 128 Cb -0.13 -1.22 -0.03 0.00 -0.57 0.00 0.00 43.02 41.07 3jup s PHE 128 CO 0.02 -0.51 -0.16 1.03 -0.10 0.00 0.00 175.22 175.51 3jup s ARG 129 N 1.70 2.30 0.26 0.44 0.52 -0.06 -0.81 118.95 123.30 3jup s ARG 129 Ca 0.05 -0.83 0.11 0.00 -0.52 0.00 0.00 55.73 54.53 3jup s ARG 129 Cb -0.13 -2.29 -0.05 0.00 0.52 0.00 0.00 34.95 33.01 3jup s ARG 129 CO -0.08 0.58 -0.12 -0.06 0.02 0.00 0.00 175.30 175.64 3jup s PHE 130 N -0.84 2.47 -0.22 -0.53 0.08 0.10 -0.00 117.98 119.04 3jup s PHE 130 Ca 0.13 -0.28 -0.06 0.00 0.12 0.00 0.00 56.93 56.84 3jup s PHE 130 Cb -0.11 -1.10 0.10 0.00 -0.57 0.00 0.00 43.02 41.35 3jup s PHE 130 CO 0.03 0.65 0.44 -2.00 -0.10 0.00 0.00 175.22 174.24 3jup s GLU 131 N -3.45 0.36 -1.46 0.44 2.12 -0.39 -4.70 118.70 111.62 3jup s GLU 131 Ca 0.29 1.02 -0.11 0.00 0.36 0.00 0.00 54.97 56.53 3jup s GLU 131 Cb -0.06 0.29 0.06 0.00 0.26 0.00 0.00 34.13 34.68 3jup s GLU 131 CO 0.16 -0.30 0.99 0.09 -0.54 0.00 0.00 175.26 175.66 3jup n ASN 132 N 5.39 -4.57 -0.06 -1.70 3.02 -1.26 -1.51 115.26 114.57 3jup n ASN 132 Ca -0.08 -0.73 -0.01 0.00 -0.03 0.00 0.00 54.58 53.73 3jup n ASN 132 Cb 0.49 -4.19 -0.00 0.00 -0.61 0.00 0.00 39.78 35.47 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 -1.73 0.33 3.56 7.41 0.00 -1.26 -5.00 105.19 108.51 3jup n GLY 133 Ca -0.02 -0.04 -0.25 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.18 2.81 -0.34 0.99 1.43 -0.57 -4.91 118.68 117.91 3jup s LEU 134 Ca 0.00 -1.09 -0.29 0.00 -1.03 0.00 0.00 54.13 51.72 3jup s LEU 134 Cb 0.00 -1.16 0.01 0.00 0.03 0.00 0.00 46.19 45.08 3jup s LEU 134 CO 0.00 -0.17 1.17 -0.63 0.23 0.00 0.00 176.35 176.95 3jup s ILE 135 N -2.55 4.32 -0.01 -0.59 1.01 0.30 -1.26 121.20 122.42 3jup s ILE 135 Ca 0.33 1.48 -0.13 0.00 0.00 0.00 0.00 60.65 62.33 3jup s ILE 135 Cb 0.00 -4.36 -0.33 0.00 0.01 0.00 0.00 42.46 37.78 3jup s ILE 135 CO 0.17 -0.58 0.83 0.50 0.00 0.00 0.00 174.94 175.86 3jup h LYS 136 N 8.75 0.46 -2.66 2.79 3.64 -0.70 -1.33 116.57 127.51 3jup h LYS 136 Ca -0.23 -0.78 -0.16 0.00 -1.27 0.00 0.00 60.65 58.21 3jup h LYS 136 Cb 1.07 0.29 -0.30 0.00 -0.41 0.00 0.00 32.23 32.88 3jup h LYS 136 CO 1.05 1.37 -0.46 -2.00 -2.27 0.00 0.00 179.45 177.14 3jup s GLU 137 N -2.59 0.23 -0.12 1.90 2.12 -0.71 -1.55 118.70 117.99 3jup s GLU 137 Ca -0.12 0.85 -0.02 0.00 0.36 0.00 0.00 54.97 56.04 3jup s GLU 137 Cb 0.05 0.08 -0.03 0.00 0.26 0.00 0.00 34.13 34.49 3jup s GLU 137 CO 0.90 -0.29 -0.03 -1.14 -0.54 0.00 0.00 175.26 174.15 3jup s GLN 138 N 2.51 3.30 -0.04 4.30 -0.44 0.53 -0.88 119.66 128.94 3jup s GLN 138 Ca 0.01 -0.50 0.01 0.00 -2.50 0.00 0.00 55.36 52.38 3jup s GLN 138 Cb -0.12 -2.81 0.02 0.00 -1.64 0.00 0.00 33.01 28.45 3jup s GLN 138 CO -0.11 0.45 -0.04 1.03 0.50 0.00 0.00 175.29 177.12 3jup s ARG 139 N -0.20 0.71 -0.18 1.67 0.52 -0.33 -3.15 118.95 117.99 3jup s ARG 139 Ca 0.04 -0.10 -0.09 0.00 -0.52 0.00 0.00 55.73 55.06 3jup s ARG 139 Cb -0.13 -0.74 -0.05 0.00 0.52 0.00 0.00 34.95 34.56 3jup s ARG 139 CO 0.02 -0.06 0.11 -2.00 0.02 0.00 0.00 175.30 173.40 3jup s GLU 140 N 0.78 4.03 -0.15 3.54 2.12 -0.59 -0.77 118.70 127.65 3jup s GLU 140 Ca -0.10 -0.25 0.02 0.00 0.36 0.00 0.00 54.97 55.00 3jup s GLU 140 Cb -0.13 -3.33 0.02 0.00 0.26 0.00 0.00 34.13 30.95 3jup s GLU 140 CO -0.00 0.35 -0.19 -0.06 -0.54 0.00 0.00 175.26 174.82 3jup s PHE 141 N 0.19 2.56 0.12 5.30 0.40 0.39 -1.30 117.98 125.64 3jup s PHE 141 Ca 0.07 -1.40 0.02 0.00 -0.60 0.00 0.00 56.93 55.03 3jup s PHE 141 Cb -0.11 -1.78 -0.01 0.00 0.51 0.00 0.00 43.02 41.63 3jup s PHE 141 CO -0.01 -0.68 0.11 0.00 0.70 0.00 0.00 175.22 175.34 3jup n MET 142 N 4.40 0.16 -3.24 0.44 0.00 -1.26 -0.84 117.12 116.78 3jup n MET 142 Ca -0.20 -1.14 -0.45 0.00 0.00 0.00 0.00 57.70 55.91 3jup n MET 142 Cb 0.51 0.96 -0.05 0.00 0.00 0.00 0.00 33.22 34.64 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 -1.81 6.19 0.63 3.17 3.84 -1.26 -4.83 114.94 120.86 3jup s ASN 143 Ca 0.13 -1.59 0.33 0.00 0.21 0.00 0.00 52.86 51.95 3jup s ASN 143 Cb 0.01 -2.24 1.86 0.00 -0.55 0.00 0.00 41.25 40.33 3jup s ASN 143 CO 0.10 -0.93 2.14 -0.65 -2.79 0.00 0.00 177.10 174.96 3jup h PRO 144 N 8.98 0.00 -0.66 0.43 0.11 -1.95 -2.28 132.00 136.62 3jup h PRO 144 Ca -0.30 0.00 0.10 0.00 0.11 0.00 0.00 66.00 65.92 3jup h PRO 144 Cb 1.10 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.16 3jup h PRO 144 CO 1.04 0.00 0.44 0.00 -0.21 0.00 0.00 178.00 179.27 3jup h GLU 146 N 0.49 0.00 0.02 0.00 4.39 -1.74 -2.23 114.58 115.50 3jup h GLU 146 Ca 0.31 0.00 -0.27 0.00 0.34 0.00 0.00 59.36 59.74 3jup h GLU 146 Cb 0.55 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 29.22 3jup h GLU 146 CO -0.10 0.64 -1.07 0.37 -1.16 0.00 0.00 179.01 177.69 3jup h GLN 147 N 0.00 0.69 -0.52 2.33 4.15 -1.35 -2.50 115.11 117.92 3jup h GLN 147 Ca -0.01 -0.76 0.10 0.00 0.77 0.00 0.00 58.65 58.75 3jup h GLN 147 Cb 1.16 0.22 -0.09 0.00 0.21 0.00 0.00 27.48 28.97 3jup h GLN 147 CO 0.08 1.33 -0.08 0.74 -1.93 0.00 0.00 178.83 178.97 3jup h PHE 148 N 0.38 -0.19 -0.67 3.99 0.04 -1.00 -2.00 116.94 117.48 3jup h PHE 148 Ca -0.14 0.04 0.10 0.00 2.80 0.00 0.00 57.97 60.77 3jup h PHE 148 Cb 1.73 0.16 -0.07 0.00 2.20 0.00 0.00 35.95 39.97 3jup h PHE 148 CO 0.10 -0.19 0.29 0.00 -0.60 0.00 0.00 178.31 177.92 3jup h ARG 149 N 0.04 0.49 0.00 1.51 3.08 -1.36 -0.14 114.38 118.00 3jup h ARG 149 Ca 0.25 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.27 3jup h ARG 149 Cb 0.39 -0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.33 3jup h ARG 149 CO -0.50 0.32 -0.04 0.66 -1.07 0.00 0.00 179.97 179.34 3jup h SER 150 N 0.50 0.00 -0.03 7.04 4.64 -0.90 -1.93 113.55 122.87 3jup h SER 150 Ca 0.34 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.66 3jup h SER 150 Cb 0.40 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.49 3jup h SER 150 CO -0.30 0.04 0.00 0.18 -0.87 0.00 0.00 176.83 175.89 3jup n LEU 151 N -3.32 2.75 0.00 5.97 4.77 -0.56 -4.23 117.00 122.39 3jup n LEU 151 Ca -0.02 -0.92 0.00 0.00 -0.03 0.00 0.00 56.01 55.04 3jup n LEU 151 Cb 0.20 -0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.28 3jup n LEU 151 CO 0.26 0.46 0.00 0.61 -1.33 0.00 0.00 177.39 177.39 3jup n GLY 152 N 1.32 0.63 3.72 -0.72 0.00 -0.73 -4.46 105.19 104.97 3jup n GLY 152 Ca 0.15 -0.03 -0.39 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.00 5.07 0.30 -0.61 1.01 -0.17 -4.99 121.20 119.81 3jup s ILE 153 Ca 0.00 1.29 -0.30 0.00 0.00 0.00 0.00 60.65 61.64 3jup s ILE 153 Cb 0.00 -3.97 -0.11 0.00 0.01 0.00 0.00 42.46 38.39 3jup s ILE 153 CO 0.00 0.29 1.53 -0.70 0.00 0.00 0.00 174.94 176.06 3jup s GLU 154 N 0.64 4.16 -0.23 2.79 2.56 -1.26 -4.08 118.70 123.29 3jup s GLU 154 Ca 0.34 2.50 -0.05 0.00 0.00 0.00 0.00 54.97 57.75 3jup s GLU 154 Cb -0.17 -3.04 -0.02 0.00 2.00 0.00 0.00 34.13 32.91 3jup s GLU 154 CO 0.16 -0.55 0.01 0.08 -0.56 0.00 0.00 175.26 174.40 3jup s VAL 155 N -0.25 3.82 0.78 3.70 1.01 -1.26 -5.01 120.40 123.19 3jup s VAL 155 Ca 0.60 -0.34 -0.12 0.00 0.00 0.00 0.00 61.98 62.12 3jup s VAL 155 Cb -0.46 -2.76 0.07 0.00 0.00 0.00 0.00 36.38 33.22 3jup s VAL 155 CO 0.50 0.38 1.13 -2.16 0.00 0.00 0.00 175.10 174.95 3jup s PRO 156 N 1.53 2.00 -0.28 2.72 0.04 -1.26 -5.00 135.00 134.75 3jup s PRO 156 Ca 0.06 1.42 -0.02 0.00 0.04 0.00 0.00 61.00 62.49 3jup s PRO 156 Cb -0.15 -1.85 0.04 0.00 0.04 0.00 0.00 34.50 32.58 3jup s PRO 156 CO 0.00 -1.88 -0.02 -1.21 0.04 0.00 0.00 177.00 173.94 3jup s GLU 157 N -4.52 2.66 0.02 4.56 2.02 -1.26 -5.08 118.70 117.11 3jup s GLU 157 Ca 0.66 -1.11 -0.30 0.00 0.02 0.00 0.00 54.97 54.24 3jup s GLU 157 Cb -0.21 -3.12 -0.06 0.00 0.10 0.00 0.00 34.13 30.84 3jup s GLU 157 CO 0.52 -0.51 1.37 0.08 0.02 0.00 0.00 175.26 176.74 3jup s VAL 158 N 1.31 3.69 -0.22 2.63 1.01 -1.26 -5.00 120.40 122.55 3jup s VAL 158 Ca -0.02 1.12 -0.18 0.00 0.00 0.00 0.00 61.98 62.90 3jup s VAL 158 Cb -0.18 -3.72 -0.03 0.00 0.00 0.00 0.00 36.38 32.45 3jup s VAL 158 CO -0.02 0.02 0.50 -0.13 0.00 0.00 0.00 175.10 175.47 3jup s ARG 159 N 2.03 4.14 -0.94 2.72 0.52 -1.26 -5.02 118.95 121.15 3jup s ARG 159 Ca 0.63 0.34 -0.03 0.00 -0.52 0.00 0.00 55.73 56.16 3jup s ARG 159 Cb -0.32 -3.59 0.24 0.00 0.52 0.00 0.00 34.95 31.80 3jup s ARG 159 CO 0.27 -0.20 0.91 0.54 0.02 0.00 0.00 175.30 176.84 3jup n ARG 160 N 4.99 2.97 -1.94 3.54 1.74 -1.26 -5.07 116.66 121.64 3jup n ARG 160 Ca -0.05 -4.50 -0.41 0.00 -0.77 0.00 0.00 57.85 52.12 3jup n ARG 160 Cb 0.50 -2.43 -0.01 0.00 -1.02 0.00 0.00 32.46 29.50 3jup n ARG 160 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3jup s ASP 161 N -0.23 6.54 0.00 0.55 1.11 -1.26 -2.29 116.67 121.08 3jup s ASP 161 Ca 0.29 2.86 0.00 0.00 0.18 0.00 0.00 52.55 55.88 3jup s ASP 161 Cb -0.05 -2.65 0.00 0.00 1.07 0.00 0.00 42.92 41.29 3jup s ASP 161 CO -0.09 -0.73 0.00 0.61 1.18 0.00 0.00 175.17 176.14 3jup n GLY 162 N 1.00 1.37 3.67 0.21 0.00 -1.26 -4.99 105.19 105.19 3jup n GLY 162 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.62 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 4.37 0.73 0.99 2.96 -0.97 -4.96 118.68 121.81 3jup s LEU 163 Ca 0.00 2.47 -0.13 0.00 -0.22 0.00 0.00 54.13 56.25 3jup s LEU 163 Cb 0.00 -3.54 0.04 0.00 0.50 0.00 0.00 46.19 43.19 3jup s LEU 163 CO 0.00 -0.96 1.14 -2.84 -1.32 0.00 0.00 176.35 172.37 3jup s PRO 164 N 3.73 2.27 0.00 0.98 0.02 -1.26 -5.13 135.00 135.62 3jup s PRO 164 Ca 0.79 1.48 0.16 0.00 0.02 0.00 0.00 61.00 63.44 3jup s PRO 164 Cb -0.39 -1.88 0.13 0.00 0.02 0.00 0.00 34.50 32.38 3jup s PRO 164 CO 0.35 -1.67 1.01 -1.13 -0.33 0.00 0.00 177.00 175.22