#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buq n ASN 2 N 0.00 5.06 -4.51 7.83 5.15 -1.26 -4.89 115.26 122.64 1buq n ASN 2 Ca 0.00 -3.73 -0.43 0.00 -0.60 0.00 0.00 54.58 49.81 1buq n ASN 2 Cb 0.00 -0.54 -0.06 0.00 -0.53 0.00 0.00 39.78 38.66 1buq n ASN 2 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 1buq s THR 3 N -5.48 4.70 -1.14 -0.44 -1.32 -1.26 -4.88 115.64 105.82 1buq s THR 3 Ca 0.48 0.15 0.19 0.00 -1.21 0.00 0.00 61.69 61.30 1buq s THR 3 Cb 0.40 -4.32 0.22 0.00 -1.51 0.00 0.00 72.50 67.29 1buq s THR 3 CO -0.22 -0.76 1.60 -0.81 -2.21 0.00 0.00 174.62 172.22 1buq n PRO 4 N 6.61 0.09 -0.38 7.08 -0.04 -1.26 -3.54 135.00 143.56 1buq n PRO 4 Ca -0.01 0.15 0.29 0.00 -0.04 0.00 0.00 63.50 63.90 1buq n PRO 4 Cb 0.47 -1.50 0.56 0.00 -0.04 0.00 0.00 33.50 33.00 1buq n PRO 4 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1buq h GLU 5 N 0.00 0.24 0.00 0.54 4.81 -1.97 1.56 114.58 119.76 1buq h GLU 5 Ca 0.00 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.20 1buq h GLU 5 Cb 0.28 -0.05 -0.00 0.00 0.63 0.00 0.00 28.75 29.60 1buq h GLU 5 CO 0.00 0.16 -0.56 0.72 -0.73 0.00 0.00 179.01 178.60 1buq n HIS 6 N -4.72 0.93 0.28 0.92 8.25 -1.23 -3.04 115.22 116.60 1buq n HIS 6 Ca 0.31 0.40 0.18 0.00 -0.26 0.00 0.00 57.72 58.36 1buq n HIS 6 Cb 1.13 -0.79 0.89 0.00 1.12 0.00 0.00 29.99 32.34 1buq n HIS 6 CO 0.00 0.00 0.00 0.52 0.64 0.00 0.00 176.34 177.50 1buq h MET 7 N -1.00 0.00 0.20 -0.41 2.86 -1.65 -0.52 114.93 114.41 1buq h MET 7 Ca -0.02 0.00 -0.33 0.00 -2.06 0.00 0.00 59.70 57.29 1buq h MET 7 Cb 0.56 0.00 0.02 0.00 0.06 0.00 0.00 31.60 32.24 1buq h MET 7 CO -0.01 0.00 -1.59 1.15 1.06 0.00 0.00 176.91 177.52 1buq h THR 8 N 0.00 1.09 -1.01 2.22 2.02 0.21 -3.31 112.91 114.14 1buq h THR 8 Ca 0.05 -2.56 0.22 0.00 0.77 0.00 0.00 66.41 64.89 1buq h THR 8 Cb 0.55 2.88 -0.11 0.00 -1.74 0.00 0.00 68.15 69.73 1buq h THR 8 CO -0.00 0.82 0.61 0.00 0.37 0.00 0.00 175.52 177.32 1buq h ALA 9 N 0.11 1.80 -0.24 6.16 0.00 -1.01 1.54 119.26 127.62 1buq h ALA 9 Ca -0.30 0.10 0.07 0.00 0.00 0.00 0.00 54.91 54.77 1buq h ALA 9 Cb 2.07 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.82 1buq h ALA 9 CO 0.20 -0.22 0.23 0.28 0.00 0.00 0.00 179.25 179.74 1buq h VAL 10 N 0.63 0.56 0.22 0.00 2.07 -1.62 -0.26 116.25 117.86 1buq h VAL 10 Ca 0.61 0.00 -0.33 0.00 0.82 0.00 0.00 66.70 67.79 1buq h VAL 10 Cb 1.12 0.82 0.03 0.00 -1.52 0.00 0.00 31.29 31.74 1buq h VAL 10 CO -0.41 0.00 -1.53 0.58 0.02 0.00 0.00 177.57 176.23 1buq h VAL 11 N 0.00 1.21 0.00 2.57 2.07 0.20 -2.56 116.25 119.74 1buq h VAL 11 Ca 0.11 -2.70 0.00 0.00 0.82 0.00 0.00 66.70 64.93 1buq h VAL 11 Cb 0.57 2.95 0.00 0.00 -1.52 0.00 0.00 31.29 33.29 1buq h VAL 11 CO -0.00 0.83 0.00 1.67 0.02 0.00 0.00 177.57 180.09 1buq n GLN 12 N -3.65 0.00 -0.32 1.57 7.27 -0.20 -1.34 117.38 120.71 1buq n GLN 12 Ca -0.18 0.26 0.16 0.00 0.07 0.00 0.00 57.00 57.32 1buq n GLN 12 Cb 1.09 -1.19 0.34 0.00 2.41 0.00 0.00 30.24 32.88 1buq n GLN 12 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1buq h ARG 13 N 0.00 0.10 -0.76 3.69 3.08 -1.51 1.95 114.38 120.93 1buq h ARG 13 Ca 0.00 -0.01 0.15 0.00 0.07 0.00 0.00 59.98 60.20 1buq h ARG 13 Cb 0.00 -0.02 -0.10 0.00 0.08 0.00 0.00 29.97 29.93 1buq h ARG 13 CO 0.00 0.07 0.29 -0.92 -1.07 0.00 0.00 179.97 178.33 1buq h TYR 14 N 0.10 0.48 0.13 3.04 5.03 -1.36 0.12 116.97 124.51 1buq h TYR 14 Ca 0.61 0.04 -0.36 0.00 2.58 0.00 0.00 58.73 61.60 1buq h TYR 14 Cb 1.33 -0.10 -0.02 0.00 1.55 0.00 0.00 36.73 39.50 1buq h TYR 14 CO -0.31 0.03 -1.99 0.28 -1.32 0.00 0.00 178.16 174.85 1buq n VAL 15 N -5.03 1.79 -0.30 1.81 0.31 0.43 -3.01 118.33 114.32 1buq n VAL 15 Ca 0.15 -0.66 0.28 0.00 -0.01 0.00 0.00 64.34 64.09 1buq n VAL 15 Cb 0.44 -1.73 0.62 0.00 -0.91 0.00 0.00 33.84 32.26 1buq n VAL 15 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1buq h ALA 16 N 0.09 2.61 0.02 3.52 0.00 0.29 2.29 119.26 128.06 1buq h ALA 16 Ca -0.42 0.01 -0.20 0.00 0.00 0.00 0.00 54.91 54.30 1buq h ALA 16 Cb 2.04 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.86 1buq h ALA 16 CO 0.09 -0.97 -0.93 0.00 0.00 0.00 0.00 179.25 177.45 1buq h ALA 17 N 1.54 0.47 0.54 0.00 0.00 -0.86 -2.12 119.26 118.83 1buq h ALA 17 Ca 0.56 -0.78 -0.03 0.00 0.00 0.00 0.00 54.91 54.66 1buq h ALA 17 Cb 1.77 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 19.48 1buq h ALA 17 CO -0.16 1.01 -0.26 -0.07 0.00 0.00 0.00 179.25 179.77 1buq h LEU 18 N 0.06 -0.62 -0.40 0.00 3.38 0.36 2.49 115.31 120.58 1buq h LEU 18 Ca -0.04 -0.05 0.07 0.00 0.09 0.00 0.00 57.88 57.96 1buq h LEU 18 Cb 1.59 0.16 -0.06 0.00 0.09 0.00 0.00 40.66 42.44 1buq h LEU 18 CO 0.14 -0.30 0.00 -1.13 0.09 0.00 0.00 178.44 177.24 1buq h ASN 19 N -0.94 -0.16 -0.32 -0.43 -1.24 -0.22 0.16 115.58 112.43 1buq h ASN 19 Ca -0.07 0.09 0.00 0.00 0.71 0.00 0.00 56.30 57.03 1buq h ASN 19 Cb 0.63 0.16 0.00 0.00 0.73 0.00 0.00 38.32 39.84 1buq h ASN 19 CO 0.12 -0.04 0.00 0.00 -1.29 0.00 0.00 177.43 176.22 1buq n ALA 20 N -2.56 2.55 -3.39 1.57 0.00 -0.80 -4.87 120.51 113.02 1buq n ALA 20 Ca 0.03 -0.62 -0.23 0.00 0.00 0.00 0.00 53.44 52.62 1buq n ALA 20 Cb 0.21 -0.99 -0.01 0.00 0.00 0.00 0.00 19.45 18.66 1buq n ALA 20 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 21 N 0.92 -0.48 2.56 0.00 0.00 0.52 -4.79 105.19 103.91 1buq n GLY 21 Ca 0.11 0.07 -0.41 0.00 0.00 0.00 0.00 46.02 45.80 1buq n GLY 21 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1buq n ASP 22 N -2.20 7.46 -0.30 1.61 2.03 0.71 -4.73 116.55 121.13 1buq n ASP 22 Ca 0.00 -3.12 0.14 0.00 0.52 0.00 0.00 54.79 52.33 1buq n ASP 22 Cb 0.53 -1.39 0.31 0.00 -0.72 0.00 0.00 41.12 39.84 1buq n ASP 22 CO 0.00 0.00 0.00 0.25 -1.92 0.00 0.00 177.20 175.53 1buq h LEU 23 N 6.09 0.19 -1.68 -2.67 5.85 -1.87 0.87 115.31 122.08 1buq h LEU 23 Ca 0.64 0.18 0.46 0.00 0.84 0.00 0.00 57.88 60.00 1buq h LEU 23 Cb 0.37 0.20 -0.10 0.00 0.37 0.00 0.00 40.66 41.50 1buq h LEU 23 CO 1.52 -0.08 1.03 -0.78 -0.34 0.00 0.00 178.44 179.78 1buq h ASP 24 N 0.30 0.14 0.32 1.25 3.58 -1.96 1.53 116.42 121.59 1buq h ASP 24 Ca 0.56 0.07 -0.33 0.00 0.42 0.00 0.00 57.03 57.75 1buq h ASP 24 Cb 1.12 0.06 0.01 0.00 1.72 0.00 0.00 39.33 42.24 1buq h ASP 24 CO -0.59 -0.08 -1.61 1.23 -2.88 0.00 0.00 179.24 175.30 1buq h GLY 25 N 0.06 0.40 0.78 -0.78 0.00 0.36 -2.56 103.07 101.34 1buq h GLY 25 Ca 0.81 -1.03 -0.02 0.00 0.00 0.00 0.00 47.33 47.10 1buq h GLY 25 CO -0.22 0.90 -0.34 -2.22 0.00 0.00 0.00 176.54 174.65 1buq h ILE 26 N 0.10 0.29 -0.88 2.60 2.04 0.24 0.63 117.51 122.52 1buq h ILE 26 Ca -0.29 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.66 1buq h ILE 26 Cb 2.07 0.29 -0.07 0.00 -0.74 0.00 0.00 36.82 38.38 1buq h ILE 26 CO 0.18 0.00 0.53 0.58 0.00 0.00 0.00 178.15 179.45 1buq h VAL 27 N -0.81 0.97 0.07 1.67 2.07 -0.64 0.80 116.25 120.37 1buq h VAL 27 Ca -0.05 -0.31 0.02 0.00 0.82 0.00 0.00 66.70 67.17 1buq h VAL 27 Cb 0.68 -0.03 -0.03 0.00 -1.52 0.00 0.00 31.29 30.39 1buq h VAL 27 CO 0.03 0.17 -0.20 0.00 0.02 0.00 0.00 177.57 177.58 1buq h ALA 28 N 1.45 -0.31 0.00 1.67 0.00 -0.83 0.15 119.26 121.39 1buq h ALA 28 Ca 0.41 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.30 1buq h ALA 28 Cb 0.31 0.33 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 1buq h ALA 28 CO -0.22 -0.72 -0.02 1.25 0.00 0.00 0.00 179.25 179.54 1buq h LEU 29 N -0.36 0.00 -9.42 0.00 5.85 0.16 -3.42 115.31 108.12 1buq h LEU 29 Ca 0.04 0.00 -0.57 0.00 0.84 0.00 0.00 57.88 58.19 1buq h LEU 29 Cb 0.40 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.37 1buq h LEU 29 CO -0.14 0.02 0.01 -0.36 -0.34 0.00 0.00 178.44 177.63 1buq s PHE 30 N -3.89 3.61 0.96 1.25 0.40 0.26 -0.24 117.98 120.33 1buq s PHE 30 Ca -0.01 1.17 -0.14 0.00 -0.60 0.00 0.00 56.93 57.34 1buq s PHE 30 Cb 0.11 -2.68 0.10 0.00 0.51 0.00 0.00 43.02 41.06 1buq s PHE 30 CO 0.51 0.21 0.04 0.00 0.70 0.00 0.00 175.22 176.68 1buq n ALA 31 N 3.34 -1.09 0.25 5.36 0.00 0.42 -4.78 120.51 124.01 1buq n ALA 31 Ca -0.05 -0.99 0.11 0.00 0.00 0.00 0.00 53.44 52.52 1buq n ALA 31 Cb 0.51 -0.86 0.62 0.00 0.00 0.00 0.00 19.45 19.73 1buq n ALA 31 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1buq h ASP 32 N -2.34 0.00 -1.13 0.00 3.32 -1.89 -3.28 116.42 111.10 1buq h ASP 32 Ca -0.27 0.00 -0.37 0.00 0.02 0.00 0.00 57.03 56.40 1buq h ASP 32 Cb 0.83 0.00 -0.35 0.00 0.22 0.00 0.00 39.33 40.03 1buq h ASP 32 CO 0.18 0.17 -1.04 -0.90 -1.72 0.00 0.00 179.24 175.93 1buq n ASP 33 N -3.58 0.53 -4.79 6.45 5.75 -1.26 0.11 116.55 119.76 1buq n ASP 33 Ca -0.01 -2.86 -0.33 0.00 -0.01 0.00 0.00 54.79 51.58 1buq n ASP 33 Cb 0.31 -0.17 0.03 0.00 -1.03 0.00 0.00 41.12 40.25 1buq n ASP 33 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1buq s ALA 34 N -2.22 2.64 0.37 2.12 0.00 -1.24 -3.56 121.76 119.87 1buq s ALA 34 Ca 0.30 0.42 0.07 0.00 0.00 0.00 0.00 51.96 52.75 1buq s ALA 34 Cb 0.40 -3.26 -0.01 0.00 0.00 0.00 0.00 23.12 20.26 1buq s ALA 34 CO -0.02 -1.01 0.45 0.99 0.00 0.00 0.00 175.76 176.17 1buq s THR 35 N -2.47 3.52 -0.30 0.00 2.01 -0.95 -2.83 115.64 114.61 1buq s THR 35 Ca 0.64 -1.11 -0.02 0.00 0.31 0.00 0.00 61.69 61.52 1buq s THR 35 Cb -0.17 -3.21 0.19 0.00 0.01 0.00 0.00 72.50 69.32 1buq s THR 35 CO 0.40 -0.10 0.66 -0.69 -0.69 0.00 0.00 174.62 174.20 1buq s VAL 36 N -2.28 -0.91 -0.58 3.82 1.01 -1.24 -1.84 120.40 118.38 1buq s VAL 36 Ca 0.47 0.00 -0.22 0.00 0.00 0.00 0.00 61.98 62.23 1buq s VAL 36 Cb -0.08 -0.99 0.06 0.00 0.00 0.00 0.00 36.38 35.37 1buq s VAL 36 CO 0.30 0.00 0.88 -1.61 0.00 0.00 0.00 175.10 174.68 1buq s GLU 37 N 2.87 3.21 -0.26 2.72 8.01 -0.95 -3.38 118.70 130.91 1buq s GLU 37 Ca 0.17 -0.61 -0.27 0.00 0.01 0.00 0.00 54.97 54.27 1buq s GLU 37 Cb -0.13 -4.13 0.16 0.00 -4.31 0.00 0.00 34.13 25.71 1buq s GLU 37 CO -0.21 -1.56 1.20 0.34 0.01 0.00 0.00 175.26 175.05 1buq s ASP 38 N 3.13 -0.25 1.05 -0.19 2.15 -1.26 -2.38 116.67 118.93 1buq s ASP 38 Ca 0.24 0.40 -0.16 0.00 0.43 0.00 0.00 52.55 53.46 1buq s ASP 38 Cb -0.16 0.38 0.22 0.00 -0.30 0.00 0.00 42.92 43.06 1buq s ASP 38 CO 0.14 -0.13 1.16 -2.16 -0.17 0.00 0.00 175.17 174.01 1buq s PRO 39 N -0.32 0.01 -0.39 4.34 0.04 -1.26 -4.55 135.00 132.88 1buq s PRO 39 Ca 0.04 0.01 -0.27 0.00 0.04 0.00 0.00 61.00 60.82 1buq s PRO 39 Cb -0.03 -1.73 -0.04 0.00 0.04 0.00 0.00 34.50 32.73 1buq s PRO 39 CO -0.08 -2.91 2.10 0.14 0.04 0.00 0.00 177.00 176.30 1buq s VAL 40 N -3.28 3.19 0.00 -0.36 -7.23 -1.26 -1.20 120.40 110.27 1buq s VAL 40 Ca 0.69 0.17 0.00 0.00 -1.81 0.00 0.00 61.98 61.03 1buq s VAL 40 Cb -0.11 -3.34 0.00 0.00 0.56 0.00 0.00 36.38 33.49 1buq s VAL 40 CO 0.55 -0.27 0.00 0.61 -0.31 0.00 0.00 175.10 175.67 1buq n GLY 41 N 5.73 1.21 0.00 2.32 0.00 -1.26 -5.03 105.19 108.16 1buq n GLY 41 Ca 0.28 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.30 1buq n GLY 41 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1buq n SER 42 N 0.00 0.30 -4.09 1.61 2.88 -0.34 -5.12 113.62 108.86 1buq n SER 42 Ca 0.00 0.00 -0.28 0.00 -1.33 0.00 0.00 58.87 57.26 1buq n SER 42 Cb 0.00 0.00 -0.17 0.00 -0.75 0.00 0.00 64.21 63.29 1buq n SER 42 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 1buq s GLU 43 N 2.90 2.25 1.43 -1.46 -1.05 -1.26 -4.82 118.70 116.68 1buq s GLU 43 Ca 0.00 -0.60 -0.23 0.00 -0.15 0.00 0.00 54.97 53.99 1buq s GLU 43 Cb 0.00 -1.80 0.37 0.00 -0.44 0.00 0.00 34.13 32.26 1buq s GLU 43 CO 0.00 0.06 0.94 -1.25 0.95 0.00 0.00 175.26 175.95 1buq s PRO 44 N 0.63 -2.98 -0.26 -4.83 0.04 -1.25 -4.70 135.00 121.66 1buq s PRO 44 Ca -0.14 0.08 -0.01 0.00 0.04 0.00 0.00 61.00 60.96 1buq s PRO 44 Cb -0.16 -1.38 0.14 0.00 0.04 0.00 0.00 34.50 33.14 1buq s PRO 44 CO 0.04 -4.89 0.36 1.03 0.04 0.00 0.00 177.00 173.58 1buq s ARG 45 N -5.14 0.35 0.41 4.56 1.81 -1.22 -4.94 118.95 114.77 1buq s ARG 45 Ca 0.69 0.30 -0.06 0.00 -1.72 0.00 0.00 55.73 54.94 1buq s ARG 45 Cb -0.12 -0.52 -0.05 0.00 -0.45 0.00 0.00 34.95 33.81 1buq s ARG 45 CO 0.57 -0.80 0.71 -1.54 -0.68 0.00 0.00 175.30 173.56 1buq s SER 46 N 2.50 6.38 0.00 0.23 1.04 -1.26 -3.23 113.70 119.36 1buq s SER 46 Ca 0.11 0.90 0.00 0.00 0.48 0.00 0.00 55.95 57.44 1buq s SER 46 Cb -0.14 -2.23 0.00 0.00 0.10 0.00 0.00 66.02 63.75 1buq s SER 46 CO -0.22 -0.42 0.00 0.61 0.98 0.00 0.00 173.24 174.19 1buq n GLY 47 N -1.65 2.54 0.31 7.32 0.00 -1.13 -4.29 105.19 108.29 1buq n GLY 47 Ca 0.00 -1.96 -0.13 0.00 0.00 0.00 0.00 46.02 43.92 1buq n GLY 47 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1buq h THR 48 N 0.00 0.21 -0.89 2.61 2.02 0.55 0.32 112.91 117.73 1buq h THR 48 Ca 0.00 -0.44 0.11 0.00 0.77 0.00 0.00 66.41 66.85 1buq h THR 48 Cb 0.00 0.30 -0.07 0.00 -1.74 0.00 0.00 68.15 66.65 1buq h THR 48 CO 0.00 0.04 0.57 0.00 0.37 0.00 0.00 175.52 176.50 1buq h ALA 49 N -0.93 1.68 0.09 6.16 0.00 -1.89 0.56 119.26 124.93 1buq h ALA 49 Ca -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 1buq h ALA 49 Cb 0.62 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1buq h ALA 49 CO 0.12 0.12 -0.04 0.00 0.00 0.00 0.00 179.25 179.45 1buq h ALA 50 N 1.57 -0.13 -0.44 0.00 0.00 -1.72 1.45 119.26 119.99 1buq h ALA 50 Ca 0.42 -0.21 0.06 0.00 0.00 0.00 0.00 54.91 55.17 1buq h ALA 50 Cb 0.48 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.27 1buq h ALA 50 CO -0.18 -0.35 0.15 0.82 0.00 0.00 0.00 179.25 179.69 1buq h ILE 51 N -0.58 0.85 0.08 0.00 1.08 0.23 0.39 117.51 119.56 1buq h ILE 51 Ca -0.01 -0.11 -0.00 0.00 -0.39 0.00 0.00 64.86 64.35 1buq h ILE 51 Cb 0.47 0.51 0.00 0.00 -3.07 0.00 0.00 36.82 34.73 1buq h ILE 51 CO 0.02 0.06 -0.04 -0.09 -0.69 0.00 0.00 178.15 177.41 1buq h ARG 52 N 0.31 -0.11 -1.15 2.37 2.43 -0.90 0.21 114.38 117.54 1buq h ARG 52 Ca 0.21 0.01 0.33 0.00 -0.81 0.00 0.00 59.98 59.71 1buq h ARG 52 Cb 0.21 0.02 -0.05 0.00 -0.42 0.00 0.00 29.97 29.73 1buq h ARG 52 CO -0.22 0.44 0.82 1.49 -1.51 0.00 0.00 179.97 180.99 1buq h GLU 53 N -0.79 0.04 0.00 0.20 4.81 0.22 1.88 114.58 120.95 1buq h GLU 53 Ca -0.01 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1buq h GLU 53 Cb 0.59 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.96 1buq h GLU 53 CO 0.02 0.03 0.00 0.34 -0.73 0.00 0.00 179.01 178.67 1buq n PHE 54 N -4.24 0.00 -0.02 0.92 -0.00 0.14 -2.40 117.46 111.86 1buq n PHE 54 Ca 0.25 0.00 0.23 0.00 -0.00 0.00 0.00 57.45 57.93 1buq n PHE 54 Cb 1.19 -0.32 0.61 0.00 -0.00 0.00 0.00 39.48 40.95 1buq n PHE 54 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.76 177.11 1buq h PHE 55 N 0.00 0.00 -0.02 -5.13 3.04 -0.26 0.64 116.94 115.21 1buq h PHE 55 Ca 0.00 0.00 -0.05 0.00 3.98 0.00 0.00 57.97 61.90 1buq h PHE 55 Cb 0.00 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.51 1buq h PHE 55 CO 0.00 0.00 -0.18 0.00 -2.02 0.00 0.00 178.31 176.11 1buq h ALA 56 N 1.05 0.05 -0.81 2.41 0.00 0.28 -1.53 119.26 120.72 1buq h ALA 56 Ca 0.30 -0.41 0.07 0.00 0.00 0.00 0.00 54.91 54.87 1buq h ALA 56 Cb 1.85 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 19.59 1buq h ALA 56 CO -0.00 0.02 0.53 -0.97 0.00 0.00 0.00 179.25 178.83 1buq h ASN 57 N -0.46 0.77 -0.14 0.00 -1.24 0.60 0.11 115.58 115.23 1buq h ASN 57 Ca -0.02 0.01 -0.11 0.00 0.71 0.00 0.00 56.30 56.89 1buq h ASN 57 Cb 0.87 -0.16 -0.01 0.00 0.73 0.00 0.00 38.32 39.74 1buq h ASN 57 CO 0.04 0.50 -0.25 -1.28 -1.29 0.00 0.00 177.43 175.14 1buq h SER 58 N 0.88 0.60 0.40 1.15 0.87 -1.14 -2.29 113.55 114.02 1buq h SER 58 Ca 0.35 -0.21 -0.07 0.00 -1.23 0.00 0.00 61.79 60.63 1buq h SER 58 Cb 0.24 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 62.03 1buq h SER 58 CO -0.13 0.84 -0.35 0.25 -0.53 0.00 0.00 176.83 176.92 1buq h LEU 59 N 0.52 0.00 -1.95 2.23 5.85 0.22 -2.50 115.31 119.68 1buq h LEU 59 Ca 0.07 0.00 0.37 0.00 0.84 0.00 0.00 57.88 59.16 1buq h LEU 59 Cb 0.71 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.69 1buq h LEU 59 CO 0.05 0.35 0.91 0.11 -0.34 0.00 0.00 178.44 179.52 1buq h LYS 60 N 0.00 0.02 -5.67 1.25 1.57 -0.53 -3.31 116.57 109.90 1buq h LYS 60 Ca -0.00 -0.00 -0.63 0.00 -1.87 0.00 0.00 60.65 58.14 1buq h LYS 60 Cb 0.64 -0.01 -0.13 0.00 0.08 0.00 0.00 32.23 32.81 1buq h LYS 60 CO 0.04 0.01 0.28 -1.17 -0.57 0.00 0.00 179.45 178.05 1buq s LEU 61 N -8.39 4.31 -0.32 2.94 0.20 -0.94 -4.99 118.68 111.49 1buq s LEU 61 Ca -0.05 -0.13 -0.29 0.00 0.69 0.00 0.00 54.13 54.35 1buq s LEU 61 Cb 0.24 -2.90 -0.01 0.00 -0.43 0.00 0.00 46.19 43.09 1buq s LEU 61 CO 0.82 -0.85 1.67 -2.16 -0.29 0.00 0.00 176.35 175.54 1buq s PRO 62 N 3.13 3.50 0.13 0.98 0.04 -1.25 -4.98 135.00 136.54 1buq s PRO 62 Ca 0.28 1.38 0.01 0.00 0.04 0.00 0.00 61.00 62.70 1buq s PRO 62 Cb -0.13 -4.12 -0.04 0.00 0.04 0.00 0.00 34.50 30.25 1buq s PRO 62 CO 0.21 -1.66 -0.01 -0.51 0.04 0.00 0.00 177.00 175.07 1buq s LEU 63 N 6.17 2.18 -0.15 -3.56 1.02 -1.26 -4.17 118.68 118.91 1buq s LEU 63 Ca 0.74 -1.12 -0.18 0.00 0.02 0.00 0.00 54.13 53.59 1buq s LEU 63 Cb -0.21 0.06 -0.04 0.00 0.02 0.00 0.00 46.19 46.02 1buq s LEU 63 CO 0.33 -0.58 0.48 0.00 0.02 0.00 0.00 176.35 176.59 1buq s ALA 64 N -3.77 3.50 -0.20 4.21 0.00 0.54 -4.83 121.76 121.21 1buq s ALA 64 Ca 0.19 -0.28 -0.02 0.00 0.00 0.00 0.00 51.96 51.85 1buq s ALA 64 Cb 0.06 -2.69 0.00 0.00 0.00 0.00 0.00 23.12 20.50 1buq s ALA 64 CO -0.01 -0.15 -0.11 0.08 0.00 0.00 0.00 175.76 175.58 1buq s VAL 65 N 0.97 2.85 -0.26 0.00 1.01 -1.26 -1.84 120.40 121.87 1buq s VAL 65 Ca 0.25 -0.67 -0.01 0.00 0.00 0.00 0.00 61.98 61.54 1buq s VAL 65 Cb -0.15 -2.27 0.14 0.00 0.00 0.00 0.00 36.38 34.10 1buq s VAL 65 CO 0.10 0.47 0.35 -0.70 0.00 0.00 0.00 175.10 175.32 1buq s GLU 66 N 1.40 0.34 0.95 2.72 2.12 -1.25 -4.65 118.70 120.32 1buq s GLU 66 Ca 0.05 0.30 -0.13 0.00 0.36 0.00 0.00 54.97 55.55 1buq s GLU 66 Cb -0.14 -0.56 0.11 0.00 0.26 0.00 0.00 34.13 33.80 1buq s GLU 66 CO -0.07 -0.79 0.08 1.28 -0.54 0.00 0.00 175.26 175.21 1buq n LEU 67 N 5.35 -1.69 0.00 2.70 4.77 -1.26 -4.13 117.00 122.73 1buq n LEU 67 Ca -0.03 -0.27 0.00 0.00 -0.03 0.00 0.00 56.01 55.68 1buq n LEU 67 Cb 0.49 -0.73 0.00 0.00 -2.33 0.00 0.00 43.42 40.86 1buq n LEU 67 CO 0.04 -2.99 0.00 0.35 -1.33 0.00 0.00 177.39 173.46 1buq n THR 68 N -4.13 0.00 0.00 -5.08 -2.24 -1.26 -4.86 114.28 96.71 1buq n THR 68 Ca 0.04 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.82 1buq n THR 68 Cb 0.37 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.60 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1buq n GLN 69 N -0.84 2.52 -4.82 -0.78 10.64 -1.26 -4.96 117.38 117.88 1buq n GLN 69 Ca 0.00 0.00 -0.33 0.00 -1.83 0.00 0.00 57.00 54.84 1buq n GLN 69 Cb 0.00 0.00 -0.14 0.00 -0.86 0.00 0.00 30.24 29.24 1buq n GLN 69 CO 0.00 0.00 0.00 -2.00 -1.83 0.00 0.00 177.06 173.23 1buq s GLU 70 N 0.00 3.22 0.90 2.61 2.12 -1.26 -5.10 118.70 121.20 1buq s GLU 70 Ca 0.00 -0.70 -0.10 0.00 0.36 0.00 0.00 54.97 54.53 1buq s GLU 70 Cb 0.00 -2.57 0.14 0.00 0.26 0.00 0.00 34.13 31.96 1buq s GLU 70 CO 0.00 0.28 1.13 0.08 -0.54 0.00 0.00 175.26 176.21 1buq s VAL 71 N 0.17 2.25 -0.06 3.70 1.01 -1.26 -4.86 120.40 121.35 1buq s VAL 71 Ca -0.08 0.08 0.05 0.00 0.00 0.00 0.00 61.98 62.03 1buq s VAL 71 Cb -0.15 -2.18 -0.01 0.00 0.00 0.00 0.00 36.38 34.05 1buq s VAL 71 CO 0.05 -0.10 -0.22 -0.60 0.00 0.00 0.00 175.10 174.23 1buq s ARG 72 N -4.68 2.27 0.10 2.72 3.52 0.15 -4.98 118.95 118.05 1buq s ARG 72 Ca 0.66 -0.78 -0.10 0.00 -0.13 0.00 0.00 55.73 55.39 1buq s ARG 72 Cb -0.22 -1.92 0.00 0.00 -1.56 0.00 0.00 34.95 31.25 1buq s ARG 72 CO 0.58 0.30 0.22 0.00 -0.81 0.00 0.00 175.30 175.60 1buq s ALA 73 N -0.03 -0.30 0.00 6.12 0.00 -1.26 0.48 121.76 126.77 1buq s ALA 73 Ca -0.05 -0.57 0.00 0.00 0.00 0.00 0.00 51.96 51.34 1buq s ALA 73 Cb -0.13 0.54 0.00 0.00 0.00 0.00 0.00 23.12 23.53 1buq s ALA 73 CO 0.04 -0.54 0.00 1.33 0.00 0.00 0.00 175.76 176.59 1buq n VAL 74 N -0.09 0.00 0.00 0.00 0.24 -1.04 -4.90 118.33 112.53 1buq n VAL 74 Ca -0.15 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.15 1buq n VAL 74 Cb 0.63 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 33.00 1buq n VAL 74 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1buq n ALA 75 N -3.00 0.00 -1.34 2.33 0.00 -1.26 -3.70 120.51 113.54 1buq n ALA 75 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.51 1buq n ALA 75 Cb 0.00 0.05 0.11 0.00 0.00 0.00 0.00 19.45 19.61 1buq n ALA 75 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1buq n ASN 76 N -0.31 1.78 -0.14 0.00 5.03 -1.26 -4.82 115.26 115.54 1buq n ASN 76 Ca 0.00 -2.91 0.00 0.00 0.87 0.00 0.00 54.58 52.54 1buq n ASN 76 Cb 0.00 -0.39 0.00 0.00 -1.02 0.00 0.00 39.78 38.37 1buq n ASN 76 CO 0.00 0.00 0.00 -0.62 -1.83 0.00 0.00 177.26 174.81 1buq n GLU 77 N -1.07 1.91 0.00 3.52 1.02 -1.24 0.26 120.64 125.04 1buq n GLU 77 Ca 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.27 1buq n GLU 77 Cb 0.67 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.09 1buq n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1buq n ALA 78 N -3.00 0.00 -3.60 0.62 0.00 -0.54 -2.51 120.51 111.48 1buq n ALA 78 Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.26 1buq n ALA 78 Cb 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.29 1buq n ALA 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1buq s ALA 79 N -1.76 0.48 0.23 0.00 0.00 0.18 0.22 121.76 121.12 1buq s ALA 79 Ca 0.00 0.04 -0.09 0.00 0.00 0.00 0.00 51.96 51.91 1buq s ALA 79 Cb 0.00 -0.34 -0.02 0.00 0.00 0.00 0.00 23.12 22.76 1buq s ALA 79 CO 0.00 -0.02 0.36 -0.59 0.00 0.00 0.00 175.76 175.51 1buq s PHE 80 N 0.86 0.63 0.00 0.00 -0.71 -0.03 0.32 117.98 119.05 1buq s PHE 80 Ca -0.10 -0.94 0.00 0.00 -1.04 0.00 0.00 56.93 54.85 1buq s PHE 80 Cb -0.13 -0.06 0.00 0.00 -1.21 0.00 0.00 43.02 41.62 1buq s PHE 80 CO -0.01 -0.88 0.00 0.00 -1.34 0.00 0.00 175.22 172.99 1buq n ALA 81 N -0.35 0.00 0.00 1.99 0.00 -1.26 0.23 120.51 121.12 1buq n ALA 81 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1buq n ALA 81 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.08 1buq n ALA 81 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 1buq n PHE 82 N 0.00 0.00 -4.36 0.00 1.16 -1.00 -4.63 117.46 108.63 1buq n PHE 82 Ca 0.00 0.00 -0.20 0.00 -1.87 0.00 0.00 57.45 55.38 1buq n PHE 82 Cb 0.00 0.00 -0.13 0.00 -1.61 0.00 0.00 39.48 37.74 1buq n PHE 82 CO 0.00 0.00 0.00 0.95 -1.87 0.00 0.00 176.76 175.84 1buq s THR 83 N -3.00 1.02 -0.20 1.97 -4.23 -1.26 -2.94 115.64 107.01 1buq s THR 83 Ca 0.00 -0.89 -0.03 0.00 -1.18 0.00 0.00 61.69 59.59 1buq s THR 83 Cb 0.00 -0.92 -0.01 0.00 1.34 0.00 0.00 72.50 72.91 1buq s THR 83 CO 0.00 0.03 -0.07 -0.69 -0.54 0.00 0.00 174.62 173.35 1buq s VAL 84 N -0.76 3.21 -0.30 2.29 1.01 0.21 -3.92 120.40 122.14 1buq s VAL 84 Ca 0.01 -0.56 0.01 0.00 0.00 0.00 0.00 61.98 61.45 1buq s VAL 84 Cb -0.07 -2.43 0.07 0.00 0.00 0.00 0.00 36.38 33.95 1buq s VAL 84 CO 0.01 0.46 -0.02 -0.94 0.00 0.00 0.00 175.10 174.61 1buq s SER 85 N 1.21 4.72 0.09 3.32 1.04 -0.77 0.19 113.70 123.51 1buq s SER 85 Ca 0.02 -1.57 0.05 0.00 0.48 0.00 0.00 55.95 54.94 1buq s SER 85 Cb -0.14 -1.64 -0.03 0.00 0.10 0.00 0.00 66.02 64.30 1buq s SER 85 CO -0.02 -0.28 -0.14 0.72 0.98 0.00 0.00 173.24 174.49 1buq s PHE 86 N 1.11 1.30 0.19 5.02 -0.71 -0.70 0.20 117.98 124.39 1buq s PHE 86 Ca -0.02 -0.50 0.07 0.00 -1.04 0.00 0.00 56.93 55.44 1buq s PHE 86 Cb -0.20 -0.71 -0.05 0.00 -1.21 0.00 0.00 43.02 40.85 1buq s PHE 86 CO -0.04 0.09 -0.13 -2.00 -1.34 0.00 0.00 175.22 171.79 1buq s GLU 87 N -2.10 1.26 0.00 1.99 2.12 -1.26 -1.78 118.70 118.93 1buq s GLU 87 Ca 0.02 -1.55 0.00 0.00 0.36 0.00 0.00 54.97 53.80 1buq s GLU 87 Cb -0.08 -1.00 0.00 0.00 0.26 0.00 0.00 34.13 33.31 1buq s GLU 87 CO 0.02 0.16 0.00 1.97 -0.54 0.00 0.00 175.26 176.87 1buq n PHE 88 N -0.33 0.00 0.00 5.30 1.16 -1.25 -4.95 117.46 117.39 1buq n PHE 88 Ca -0.09 0.00 0.00 0.00 -1.87 0.00 0.00 57.45 55.49 1buq n PHE 88 Cb 0.60 0.00 0.00 0.00 -1.61 0.00 0.00 39.48 38.47 1buq n PHE 88 CO 0.00 0.00 0.00 0.94 -1.87 0.00 0.00 176.76 175.83 1buq n GLN 89 N 0.00 0.00 0.00 3.97 7.27 -1.26 -4.79 117.38 122.57 1buq n GLN 89 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 1buq n GLN 89 Cb 0.00 -0.01 0.00 0.00 2.41 0.00 0.00 30.24 32.64 1buq n GLN 89 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1buq n GLY 90 N 0.00 0.00 3.90 1.69 0.00 -1.26 -5.04 105.19 104.48 1buq n GLY 90 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 1buq n GLY 90 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1buq s ARG 91 N -1.77 3.57 0.05 1.61 0.52 -1.26 -5.10 118.95 116.57 1buq s ARG 91 Ca 0.00 -0.19 0.06 0.00 -0.52 0.00 0.00 55.73 55.08 1buq s ARG 91 Cb 0.00 -2.89 -0.04 0.00 0.52 0.00 0.00 34.95 32.54 1buq s ARG 91 CO 0.00 0.50 -0.11 0.21 0.02 0.00 0.00 175.30 175.92 1buq s LYS 92 N -2.65 2.26 0.04 3.54 2.36 -1.26 -3.81 119.74 120.23 1buq s LYS 92 Ca 0.39 -0.90 0.05 0.00 -2.55 0.00 0.00 55.97 52.96 1buq s LYS 92 Cb -0.12 -2.34 -0.02 0.00 -1.05 0.00 0.00 37.83 34.29 1buq s LYS 92 CO 0.26 0.55 -0.15 0.95 1.55 0.00 0.00 175.35 178.50 1buq s THR 93 N -1.06 1.23 0.35 3.43 -4.23 -0.73 -4.25 115.64 110.38 1buq s THR 93 Ca 0.18 -1.07 0.08 0.00 -1.18 0.00 0.00 61.69 59.70 1buq s THR 93 Cb -0.11 -1.11 -0.07 0.00 1.34 0.00 0.00 72.50 72.56 1buq s THR 93 CO 0.09 0.02 -0.06 0.54 -0.54 0.00 0.00 174.62 174.68 1buq s VAL 94 N -0.88 2.05 0.06 2.29 0.11 -1.26 -1.73 120.40 121.05 1buq s VAL 94 Ca 0.03 -2.14 -0.02 0.00 -2.93 0.00 0.00 61.98 56.92 1buq s VAL 94 Cb -0.08 -2.71 -0.03 0.00 -1.53 0.00 0.00 36.38 32.02 1buq s VAL 94 CO 0.01 -0.16 0.00 -0.69 -3.33 0.00 0.00 175.10 170.94 1buq s VAL 95 N -2.72 0.21 -0.42 2.04 1.01 0.52 -0.94 120.40 120.10 1buq s VAL 95 Ca 0.33 -1.73 0.06 0.00 0.00 0.00 0.00 61.98 60.64 1buq s VAL 95 Cb 0.05 -1.52 0.21 0.00 0.00 0.00 0.00 36.38 35.12 1buq s VAL 95 CO 0.16 -0.93 0.44 0.00 0.00 0.00 0.00 175.10 174.77 1buq n ALA 96 N 0.08 2.72 -2.81 5.51 0.00 0.61 0.64 120.51 127.26 1buq n ALA 96 Ca -0.14 -3.33 -0.14 0.00 0.00 0.00 0.00 53.44 49.83 1buq n ALA 96 Cb 0.61 -0.79 0.05 0.00 0.00 0.00 0.00 19.45 19.32 1buq n ALA 96 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1buq n PRO 97 N 2.09 0.55 -4.15 0.00 -0.04 -1.15 -4.59 135.00 127.72 1buq n PRO 97 Ca 0.26 -1.72 -0.12 0.00 -0.04 0.00 0.00 63.50 61.88 1buq n PRO 97 Cb 0.50 -0.23 -0.10 0.00 -0.04 0.00 0.00 33.50 33.62 1buq n PRO 97 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1buq s ILE 98 N -1.31 0.72 0.21 0.52 1.09 -0.58 -2.37 121.20 119.47 1buq s ILE 98 Ca 0.36 -1.71 0.06 0.00 -1.10 0.00 0.00 60.65 58.26 1buq s ILE 98 Cb -0.03 -1.41 -0.05 0.00 -1.06 0.00 0.00 42.46 39.92 1buq s ILE 98 CO 0.24 -0.71 -0.08 -0.62 -0.10 0.00 0.00 174.94 173.66 1buq s ASP 99 N -2.64 2.25 0.46 3.58 -1.08 0.64 -1.52 116.67 118.37 1buq s ASP 99 Ca 0.06 -1.10 0.06 0.00 -0.52 0.00 0.00 52.55 51.05 1buq s ASP 99 Cb 0.01 -0.08 -0.02 0.00 -1.46 0.00 0.00 42.92 41.36 1buq s ASP 99 CO -0.03 -0.32 0.20 -1.00 0.52 0.00 0.00 175.17 174.54 1buq s HIS 100 N -3.17 2.24 -0.06 -5.34 3.76 0.43 -0.85 115.29 112.30 1buq s HIS 100 Ca 0.24 -0.72 -0.11 0.00 -0.15 0.00 0.00 55.06 54.32 1buq s HIS 100 Cb 0.02 -1.89 0.02 0.00 1.11 0.00 0.00 32.58 31.85 1buq s HIS 100 CO 0.07 0.04 0.28 -0.06 -0.85 0.00 0.00 174.74 174.21 1buq s PHE 101 N -2.69 -0.22 -0.22 1.40 0.08 0.60 -3.54 117.98 113.38 1buq s PHE 101 Ca 0.33 0.47 -0.05 0.00 0.12 0.00 0.00 56.93 57.81 1buq s PHE 101 Cb 0.02 0.08 0.08 0.00 -0.57 0.00 0.00 43.02 42.63 1buq s PHE 101 CO 0.19 -0.26 0.11 0.50 -0.10 0.00 0.00 175.22 175.66 1buq s ARG 102 N -0.58 0.12 0.09 0.44 6.06 0.16 -1.47 118.95 123.77 1buq s ARG 102 Ca -0.07 -0.28 -0.00 0.00 -2.50 0.00 0.00 55.73 52.88 1buq s ARG 102 Cb -0.04 -1.54 0.02 0.00 0.06 0.00 0.00 34.95 33.45 1buq s ARG 102 CO 0.02 -0.82 0.13 1.19 -2.50 0.00 0.00 175.30 173.32 1buq n PHE 103 N 5.27 -3.40 0.00 5.12 3.01 0.73 -1.45 117.46 126.74 1buq n PHE 103 Ca -0.07 -0.21 0.00 0.00 1.01 0.00 0.00 57.45 58.18 1buq n PHE 103 Cb 0.46 -0.10 0.00 0.00 -0.01 0.00 0.00 39.48 39.83 1buq n PHE 103 CO 0.00 0.00 0.00 0.27 1.01 0.00 0.00 176.76 178.04 1buq n ASN 104 N -3.00 0.56 -0.76 4.37 0.23 -1.26 -4.69 115.26 110.70 1buq n ASN 104 Ca 0.02 0.00 -0.04 0.00 -0.53 0.00 0.00 54.58 54.03 1buq n ASN 104 Cb 0.07 0.00 -0.04 0.00 -2.08 0.00 0.00 39.78 37.73 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1buq n GLY 105 N 2.60 0.44 1.73 4.83 0.00 -1.26 -4.94 105.19 108.60 1buq n GLY 105 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 1buq n GLY 105 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1buq n ALA 106 N 0.00 -1.44 0.00 4.61 0.00 -1.26 -4.99 120.51 117.43 1buq n ALA 106 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.28 1buq n ALA 106 Cb 0.55 -0.47 0.00 0.00 0.00 0.00 0.00 19.45 19.53 1buq n ALA 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 107 N -1.20 0.25 0.00 0.00 0.00 -1.26 -5.06 105.19 97.93 1buq n GLY 107 Ca -0.00 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.88 1buq n GLY 107 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1buq n LYS 108 N -1.43 0.00 -4.22 1.61 2.85 -1.26 -5.10 118.16 110.61 1buq n LYS 108 Ca 0.00 0.00 -0.33 0.00 -1.05 0.00 0.00 58.31 56.93 1buq n LYS 108 Cb 0.00 0.00 -0.08 0.00 -0.65 0.00 0.00 35.03 34.30 1buq n LYS 108 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 1buq s VAL 109 N -2.72 4.42 0.00 0.58 1.01 0.67 -4.33 120.40 120.02 1buq s VAL 109 Ca 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 61.98 61.52 1buq s VAL 109 Cb 0.00 -2.98 0.00 0.00 0.00 0.00 0.00 36.38 33.40 1buq s VAL 109 CO 0.00 0.40 0.00 0.52 0.00 0.00 0.00 175.10 176.02 1buq n VAL 110 N 1.43 0.00 -3.76 2.92 0.31 -0.59 0.16 118.33 118.80 1buq n VAL 110 Ca -0.15 0.00 -0.11 0.00 -0.01 0.00 0.00 64.34 64.07 1buq n VAL 110 Cb 0.53 -0.59 -0.07 0.00 -0.91 0.00 0.00 33.84 32.79 1buq n VAL 110 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 1buq s SER 111 N -2.30 -0.10 -0.06 4.52 0.01 -0.53 -2.25 113.70 112.99 1buq s SER 111 Ca 0.00 -0.22 -0.24 0.00 1.31 0.00 0.00 55.95 56.80 1buq s SER 111 Cb 0.00 0.35 0.05 0.00 0.21 0.00 0.00 66.02 66.63 1buq s SER 111 CO 0.00 -0.62 0.54 -0.32 0.41 0.00 0.00 173.24 173.25 1buq s MET 112 N -2.61 0.88 0.35 12.44 1.75 -0.76 0.35 119.30 131.69 1buq s MET 112 Ca -0.05 0.17 0.03 0.00 -1.25 0.00 0.00 55.69 54.60 1buq s MET 112 Cb -0.01 0.41 -0.04 0.00 2.84 0.00 0.00 34.83 38.03 1buq s MET 112 CO -0.04 -0.25 0.10 1.03 -0.65 0.00 0.00 175.02 175.22 1buq s ARG 113 N -1.05 1.72 -0.04 4.11 3.00 -1.23 -2.24 118.95 123.21 1buq s ARG 113 Ca -0.11 -1.99 -0.06 0.00 0.00 0.00 0.00 55.73 53.57 1buq s ARG 113 Cb -0.02 -0.60 0.01 0.00 0.00 0.00 0.00 34.95 34.34 1buq s ARG 113 CO 0.07 -0.34 0.15 0.00 0.00 0.00 0.00 175.30 175.17 1buq s ALA 114 N -3.37 -0.36 -0.00 2.13 0.00 -1.00 0.16 121.76 119.33 1buq s ALA 114 Ca 0.32 0.27 0.01 0.00 0.00 0.00 0.00 51.96 52.55 1buq s ALA 114 Cb 0.06 -0.15 -0.00 0.00 0.00 0.00 0.00 23.12 23.03 1buq s ALA 114 CO 0.15 -0.11 -0.02 -1.17 0.00 0.00 0.00 175.76 174.61 1buq s LEU 115 N -0.34 2.01 0.00 0.00 2.96 -0.57 -4.53 118.68 118.20 1buq s LEU 115 Ca -0.04 -0.04 0.00 0.00 -0.22 0.00 0.00 54.13 53.82 1buq s LEU 115 Cb -0.03 -0.09 0.00 0.00 0.50 0.00 0.00 46.19 46.57 1buq s LEU 115 CO 0.01 0.02 0.00 2.22 -1.32 0.00 0.00 176.35 177.27 1buq n PHE 116 N 3.00 0.00 -3.27 5.38 -1.74 -1.26 -1.53 117.46 118.04 1buq n PHE 116 Ca -0.13 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.76 1buq n PHE 116 Cb 0.59 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.59 1buq n PHE 116 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1buq n GLY 117 N 0.00 -0.96 0.00 4.97 0.00 -1.26 -4.93 105.19 103.01 1buq n GLY 117 Ca 0.00 -0.84 0.10 0.00 0.00 0.00 0.00 46.02 45.29 1buq n GLY 117 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1buq n GLU 118 N 0.00 0.44 -0.03 1.61 2.13 -1.26 -2.44 120.64 121.09 1buq n GLU 118 Ca 0.00 0.06 -0.10 0.00 0.66 0.00 0.00 57.16 57.77 1buq n GLU 118 Cb 0.00 -1.50 -0.14 0.00 0.27 0.00 0.00 31.44 30.07 1buq n GLU 118 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 1buq n LYS 119 N -1.17 0.65 -0.16 5.31 4.81 -1.26 -3.83 118.16 122.52 1buq n LYS 119 Ca 0.12 0.26 0.07 0.00 -0.87 0.00 0.00 58.31 57.89 1buq n LYS 119 Cb 0.12 -1.76 0.21 0.00 0.02 0.00 0.00 35.03 33.63 1buq n LYS 119 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1buq n ASN 120 N -3.07 1.85 -2.23 3.14 3.02 -1.02 -4.88 115.26 112.08 1buq n ASN 120 Ca -0.21 -1.93 -0.02 0.00 -0.03 0.00 0.00 54.58 52.40 1buq n ASN 120 Cb 1.06 -0.21 0.01 0.00 -0.61 0.00 0.00 39.78 40.04 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -2.62 0.00 0.00 177.26 174.26 1buq n ILE 121 N 0.49 0.00 -3.71 2.41 2.08 -1.20 0.22 119.36 119.65 1buq n ILE 121 Ca 0.13 -0.14 -0.10 0.00 0.56 0.00 0.00 62.75 63.20 1buq n ILE 121 Cb 0.31 -1.36 -0.06 0.00 -0.75 0.00 0.00 39.64 37.78 1buq n ILE 121 CO 0.00 0.00 0.00 -1.00 0.56 0.00 0.00 176.55 176.11 1buq s HIS 122 N -0.11 -0.09 -0.21 1.39 3.76 -0.11 -4.50 115.29 115.42 1buq s HIS 122 Ca 0.06 -0.26 -0.14 0.00 -0.15 0.00 0.00 55.06 54.57 1buq s HIS 122 Cb -0.00 0.15 0.06 0.00 1.11 0.00 0.00 32.58 33.90 1buq s HIS 122 CO 0.04 -0.64 0.52 0.00 -0.85 0.00 0.00 174.74 173.81 1buq s ALA 123 N -3.76 -1.35 0.00 -1.40 0.00 -1.26 -4.05 121.76 109.94 1buq s ALA 123 Ca 0.03 1.73 0.00 0.00 0.00 0.00 0.00 51.96 53.72 1buq s ALA 123 Cb 0.03 -1.02 0.00 0.00 0.00 0.00 0.00 23.12 22.12 1buq s ALA 123 CO -0.11 -0.29 0.00 0.41 0.00 0.00 0.00 175.76 175.77 1buq n GLY 124 N 3.70 0.51 0.00 0.00 0.00 -1.26 -5.02 105.19 103.12 1buq n GLY 124 Ca -0.19 -0.94 0.00 0.00 0.00 0.00 0.00 46.02 44.89 1buq n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32