#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qry n SER 2 N 0.00 -0.42 0.00 1.61 7.64 -1.26 -5.12 113.62 116.07 1qry n SER 2 Ca 0.00 0.52 0.00 0.00 1.01 0.00 0.00 58.87 60.40 1qry n SER 2 Cb 0.00 0.62 0.00 0.00 -1.01 0.00 0.00 64.21 63.82 1qry n SER 2 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1qry n HIS 3 N -3.47 0.00 0.00 1.43 -0.00 -1.26 -4.76 115.22 107.16 1qry n HIS 3 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 1qry n HIS 3 Cb 0.00 0.05 0.00 0.00 -0.00 0.00 0.00 29.99 30.04 1qry n HIS 3 CO 0.00 0.00 0.00 -0.12 -0.00 0.00 0.00 176.34 176.22 1qry n MET 4 N 11.76 0.00 -1.47 1.57 0.00 -1.26 -4.70 117.12 123.02 1qry n MET 4 Ca 0.00 0.00 -0.35 0.00 -0.00 0.00 0.00 57.70 57.35 1qry n MET 4 Cb 0.00 0.00 0.09 0.00 0.00 0.00 0.00 33.22 33.31 1qry n MET 4 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 175.97 176.42 1qry s SER 5 N -4.00 4.15 0.05 6.12 0.15 -1.26 -4.97 113.70 113.94 1qry s SER 5 Ca 0.00 2.51 0.00 0.00 0.70 0.00 0.00 55.95 59.16 1qry s SER 5 Cb 0.00 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.70 1qry s SER 5 CO 0.00 -2.30 0.00 -0.90 1.20 0.00 0.00 173.24 171.24 1qry n ASP 6 N -2.52 0.40 0.00 5.45 5.68 -1.26 -5.07 116.55 119.22 1qry n ASP 6 Ca 0.15 0.07 0.00 0.00 -0.50 0.00 0.00 54.79 54.51 1qry n ASP 6 Cb 0.49 -0.10 0.00 0.00 -1.14 0.00 0.00 41.12 40.37 1qry n ASP 6 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1qry n GLY 7 N 3.29 0.11 2.73 6.12 0.00 -1.26 -4.98 105.19 111.20 1qry n GLY 7 Ca 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 46.02 45.91 1qry n GLY 7 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1qry n LEU 8 N -0.78 0.87 -0.01 0.99 -0.00 -1.26 -4.89 117.00 111.91 1qry n LEU 8 Ca 0.00 -3.39 -0.01 0.00 -0.00 0.00 0.00 56.01 52.61 1qry n LEU 8 Cb 0.00 0.37 -0.01 0.00 -0.00 0.00 0.00 43.42 43.79 1qry n LEU 8 CO 0.00 1.42 0.50 1.55 -0.00 0.00 0.00 177.39 180.86 1qry h PRO 9 N 2.58 -0.02 0.00 1.47 0.13 -1.98 -3.21 132.00 130.96 1qry h PRO 9 Ca -0.16 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.79 1qry h PRO 9 Cb 1.24 0.01 -0.03 0.00 0.13 0.00 0.00 31.00 32.34 1qry h PRO 9 CO 0.26 -0.02 -1.90 0.27 -0.23 0.00 0.00 178.00 176.39 1qry n ASN 10 N -2.89 0.32 -4.49 1.44 6.94 -1.26 -4.86 115.26 110.47 1qry n ASN 10 Ca -0.00 0.14 -0.44 0.00 -0.02 0.00 0.00 54.58 54.26 1qry n ASN 10 Cb 0.02 0.99 -0.08 0.00 -2.36 0.00 0.00 39.78 38.35 1qry n ASN 10 CO 0.00 0.00 0.00 1.17 -1.03 0.00 0.00 177.26 177.40 1qry n LYS 11 N -2.65 0.80 -3.61 -3.83 0.00 -1.21 -4.80 118.16 102.85 1qry n LYS 11 Ca -0.16 0.13 -0.02 0.00 0.00 0.00 0.00 58.31 58.27 1qry n LYS 11 Cb 0.86 -2.50 -0.01 0.00 0.00 0.00 0.00 35.03 33.37 1qry n LYS 11 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.40 175.81 1qry s LYS 12 N 7.49 0.29 -0.42 1.64 0.00 -1.26 -4.82 119.74 122.66 1qry s LYS 12 Ca 1.13 -0.13 0.08 0.00 0.00 0.00 0.00 55.97 57.04 1qry s LYS 12 Cb -0.76 0.12 0.25 0.00 0.00 0.00 0.00 37.83 37.43 1qry s LYS 12 CO 0.43 -0.13 0.63 2.89 0.00 0.00 0.00 175.35 179.17 1qry n ARG 13 N -0.24 0.74 0.00 1.78 1.85 -1.26 -4.99 116.66 114.54 1qry n ARG 13 Ca -0.03 -2.81 0.00 0.00 -1.00 0.00 0.00 57.85 54.01 1qry n ARG 13 Cb 0.60 -1.29 0.00 0.00 -1.05 0.00 0.00 32.46 30.72 1qry n ARG 13 CO 0.00 0.00 0.00 1.63 -0.01 0.00 0.00 177.63 179.25 1qry n LYS 14 N 1.42 0.00 -4.39 2.89 5.02 -1.26 -4.58 118.16 117.26 1qry n LYS 14 Ca 0.18 0.00 -0.39 0.00 -2.02 0.00 0.00 58.31 56.08 1qry n LYS 14 Cb 0.56 0.00 -0.06 0.00 -0.02 0.00 0.00 35.03 35.51 1qry n LYS 14 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 1qry n ARG 15 N 0.00 -1.70 -0.37 1.97 0.63 -1.26 -4.86 116.66 111.06 1qry n ARG 15 Ca 0.00 0.23 -0.09 0.00 -0.92 0.00 0.00 57.85 57.07 1qry n ARG 15 Cb 0.00 -4.73 0.08 0.00 0.45 0.00 0.00 32.46 28.27 1qry n ARG 15 CO 0.00 0.00 0.00 2.89 -2.51 0.00 0.00 177.63 178.01 1qry n ARG 16 N -4.24 -0.43 -3.62 -0.14 1.85 -1.26 -5.03 116.66 103.78 1qry n ARG 16 Ca 0.04 -0.41 -0.14 0.00 -1.00 0.00 0.00 57.85 56.34 1qry n ARG 16 Cb 0.50 -0.96 -0.07 0.00 -1.05 0.00 0.00 32.46 30.89 1qry n ARG 16 CO 0.00 0.00 0.00 0.08 -0.01 0.00 0.00 177.63 177.70 1qry s VAL 17 N -1.55 0.00 0.00 8.89 1.01 -1.26 -5.16 120.40 122.34 1qry s VAL 17 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 61.98 62.17 1qry s VAL 17 Cb -0.03 -1.00 0.00 0.00 0.00 0.00 0.00 36.38 35.35 1qry s VAL 17 CO 0.16 0.00 0.00 0.18 0.00 0.00 0.00 175.10 175.44 1qry n LEU 18 N 2.54 0.00 -3.51 3.92 7.99 -1.26 -5.12 117.00 121.56 1qry n LEU 18 Ca -0.14 0.00 -0.08 0.00 -0.01 0.00 0.00 56.01 55.78 1qry n LEU 18 Cb 0.55 0.00 -0.02 0.00 -0.11 0.00 0.00 43.42 43.84 1qry n LEU 18 CO 0.05 0.00 0.71 -0.36 -1.51 0.00 0.00 177.39 176.27 1qry s PHE 19 N 0.00 -0.33 0.09 -1.77 0.08 -1.26 -5.08 117.98 109.71 1qry s PHE 19 Ca 0.00 0.19 -0.31 0.00 0.12 0.00 0.00 56.93 56.94 1qry s PHE 19 Cb 0.00 0.54 -0.10 0.00 -0.57 0.00 0.00 43.02 42.89 1qry s PHE 19 CO 0.00 -0.53 1.87 0.95 -0.10 0.00 0.00 175.22 177.41 1qry s THR 20 N -3.08 2.70 0.60 0.64 -4.23 -1.26 -4.71 115.64 106.30 1qry s THR 20 Ca 0.05 0.06 0.03 0.00 -1.18 0.00 0.00 61.69 60.65 1qry s THR 20 Cb -0.01 -3.04 0.03 0.00 1.34 0.00 0.00 72.50 70.83 1qry s THR 20 CO -0.09 -0.00 1.06 0.11 -0.54 0.00 0.00 174.62 175.16 1qry h LYS 21 N 9.21 0.00 0.00 3.99 1.57 -1.99 0.29 116.57 129.64 1qry h LYS 21 Ca -0.47 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.31 1qry h LYS 21 Cb 1.22 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1qry h LYS 21 CO 0.95 0.00 0.00 0.00 -0.57 0.00 0.00 179.45 179.83 1qry n ALA 22 N -1.50 -0.27 -0.98 3.86 0.00 -1.26 -0.67 120.51 119.69 1qry n ALA 22 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1qry n ALA 22 Cb 0.89 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.34 1qry n ALA 22 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1qry n GLN 23 N -1.81 0.00 -0.47 0.00 6.02 1.00 0.12 117.38 122.24 1qry n GLN 23 Ca 0.00 0.29 0.36 0.00 -0.01 0.00 0.00 57.00 57.64 1qry n GLN 23 Cb 0.00 -0.78 0.56 0.00 1.02 0.00 0.00 30.24 31.04 1qry n GLN 23 CO 0.00 0.00 0.00 2.41 -1.01 0.00 0.00 177.06 178.46 1qry n THR 24 N -0.58 -0.04 0.13 5.09 -1.04 -1.14 0.21 114.28 116.91 1qry n THR 24 Ca 0.00 1.10 -0.06 0.00 -2.04 0.00 0.00 64.05 63.05 1qry n THR 24 Cb 0.00 -1.82 -0.03 0.00 -1.82 0.00 0.00 70.33 66.66 1qry n THR 24 CO 0.00 0.00 0.00 0.22 -0.64 0.00 0.00 175.07 174.65 1qry h TYR 25 N 0.00 -0.37 0.29 -1.42 3.20 0.33 0.21 116.97 119.21 1qry h TYR 25 Ca 0.66 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 62.52 1qry h TYR 25 Cb 2.53 0.12 -0.03 0.00 1.54 0.00 0.00 36.73 40.89 1qry h TYR 25 CO -0.00 -0.23 -0.38 0.93 -1.64 0.00 0.00 178.16 176.84 1qry h GLU 26 N -0.87 -0.70 -0.85 1.82 4.39 0.52 0.95 114.58 119.84 1qry h GLU 26 Ca -0.04 0.05 0.22 0.00 0.34 0.00 0.00 59.36 59.93 1qry h GLU 26 Cb 0.31 0.16 -0.16 0.00 -0.10 0.00 0.00 28.75 28.96 1qry h GLU 26 CO 0.07 -0.46 -0.02 -0.11 -1.16 0.00 0.00 179.01 177.32 1qry n LEU 27 N -5.47 -0.13 0.10 1.33 0.00 0.57 0.81 117.00 114.21 1qry n LEU 27 Ca -0.09 1.44 -0.12 0.00 0.00 0.00 0.00 56.01 57.24 1qry n LEU 27 Cb 0.37 -0.51 -0.08 0.00 0.00 0.00 0.00 43.42 43.21 1qry n LEU 27 CO 0.25 -1.45 0.48 -0.33 0.00 0.00 0.00 177.39 176.34 1qry h GLU 28 N 0.00 -0.30 -0.87 1.96 4.39 0.25 -3.08 114.58 116.93 1qry h GLU 28 Ca 0.50 0.02 0.22 0.00 0.34 0.00 0.00 59.36 60.44 1qry h GLU 28 Cb 0.99 0.07 -0.16 0.00 -0.10 0.00 0.00 28.75 29.54 1qry h GLU 28 CO -0.81 0.08 -0.04 0.54 -1.16 0.00 0.00 179.01 177.62 1qry n ARG 29 N -5.02 -0.07 -0.29 2.33 1.74 0.30 0.43 116.66 116.07 1qry n ARG 29 Ca -0.09 1.32 0.02 0.00 -0.77 0.00 0.00 57.85 58.33 1qry n ARG 29 Cb 0.26 -2.06 0.22 0.00 -1.02 0.00 0.00 32.46 29.85 1qry n ARG 29 CO 0.00 0.00 0.00 -0.09 -1.52 0.00 0.00 177.63 176.02 1qry h ARG 30 N 0.00 1.06 -0.61 5.56 1.12 -1.06 0.16 114.38 120.61 1qry h ARG 30 Ca 0.50 -0.06 0.18 0.00 -1.11 0.00 0.00 59.98 59.48 1qry h ARG 30 Cb 0.97 -0.24 -0.02 0.00 -0.01 0.00 0.00 29.97 30.67 1qry h ARG 30 CO -0.84 0.70 0.67 0.35 -3.11 0.00 0.00 179.97 177.75 1qry h PHE 31 N 1.09 0.00 0.00 2.20 3.04 0.89 0.62 116.94 124.78 1qry h PHE 31 Ca 0.35 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.30 1qry h PHE 31 Cb 0.04 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.55 1qry h PHE 31 CO -0.00 0.00 0.00 0.54 -2.02 0.00 0.00 178.31 176.83 1qry n ARG 32 N -3.58 0.00 -0.35 1.11 1.74 0.54 -3.22 116.66 112.90 1qry n ARG 32 Ca 0.12 0.00 0.23 0.00 -0.77 0.00 0.00 57.85 57.43 1qry n ARG 32 Cb 0.90 -0.54 0.47 0.00 -1.02 0.00 0.00 32.46 32.27 1qry n ARG 32 CO 0.00 0.00 0.00 1.96 -1.52 0.00 0.00 177.63 178.07 1qry h GLN 33 N 0.00 0.39 -4.28 5.56 4.20 -1.55 -3.34 115.11 116.09 1qry h GLN 33 Ca 0.00 -0.02 -0.55 0.00 0.06 0.00 0.00 58.65 58.14 1qry h GLN 33 Cb 0.00 -0.09 -0.37 0.00 0.30 0.00 0.00 27.48 27.32 1qry h GLN 33 CO 0.00 0.26 -0.80 -1.14 -0.67 0.00 0.00 178.83 176.48 1qry s GLN 34 N -5.61 1.62 0.00 1.46 2.00 0.21 -4.95 119.66 114.39 1qry s GLN 34 Ca -0.10 -0.39 0.20 0.00 -2.00 0.00 0.00 55.36 53.07 1qry s GLN 34 Cb 0.28 -1.81 0.23 0.00 0.80 0.00 0.00 33.01 32.51 1qry s GLN 34 CO 0.80 -0.32 1.19 2.89 -0.50 0.00 0.00 175.29 179.35 1qry n ARG 35 N 4.89 1.93 -2.50 1.67 1.85 -1.20 -3.06 116.66 120.24 1qry n ARG 35 Ca -0.13 -1.83 -0.11 0.00 -1.00 0.00 0.00 57.85 54.78 1qry n ARG 35 Cb 0.49 -1.40 0.03 0.00 -1.05 0.00 0.00 32.46 30.54 1qry n ARG 35 CO 0.00 0.00 0.00 2.48 -0.01 0.00 0.00 177.63 180.10 1qry n TYR 36 N 1.14 1.93 -1.04 2.89 0.18 -1.26 -5.05 117.16 115.95 1qry n TYR 36 Ca 0.13 -2.28 -0.39 0.00 1.88 0.00 0.00 57.90 57.24 1qry n TYR 36 Cb 0.51 -0.27 -0.05 0.00 -0.38 0.00 0.00 39.34 39.15 1qry n TYR 36 CO 0.00 0.00 0.00 1.28 -2.08 0.00 0.00 176.86 176.06 1qry n LEU 37 N -0.59 -0.28 0.00 -3.48 4.32 -1.26 -4.91 117.00 110.80 1qry n LEU 37 Ca 0.23 0.81 0.00 0.00 -0.02 0.00 0.00 56.01 57.03 1qry n LEU 37 Cb 0.86 -0.66 0.00 0.00 -1.62 0.00 0.00 43.42 42.00 1qry n LEU 37 CO 0.22 -1.59 0.00 -1.54 -1.22 0.00 0.00 177.39 173.27 1qry n SER 38 N 1.17 0.00 0.01 -1.43 3.41 -1.26 -4.71 113.62 110.81 1qry n SER 38 Ca 0.14 0.00 -0.11 0.00 -0.26 0.00 0.00 58.87 58.63 1qry n SER 38 Cb 0.09 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 63.91 1qry n SER 38 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1qry h ALA 39 N 1.00 0.56 0.00 7.33 0.00 -1.99 -2.58 119.26 123.59 1qry h ALA 39 Ca 0.00 -1.29 -0.21 0.00 0.00 0.00 0.00 54.91 53.41 1qry h ALA 39 Cb 0.00 0.36 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1qry h ALA 39 CO 0.00 1.41 -1.68 -0.35 0.00 0.00 0.00 179.25 178.63 1qry n PRO 40 N -3.23 0.64 -0.04 0.00 -0.04 -1.26 -3.90 135.00 127.17 1qry n PRO 40 Ca -0.15 0.16 -0.20 0.00 -0.04 0.00 0.00 63.50 63.27 1qry n PRO 40 Cb 1.03 -1.73 -0.13 0.00 -0.04 0.00 0.00 33.50 32.63 1qry n PRO 40 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1qry h GLU 41 N 0.00 0.13 -0.50 0.54 3.07 -1.93 -3.28 114.58 112.62 1qry h GLU 41 Ca -0.24 -0.23 0.07 0.00 -0.50 0.00 0.00 59.36 58.47 1qry h GLU 41 Cb 1.72 0.09 -0.10 0.00 -0.84 0.00 0.00 28.75 29.62 1qry h GLU 41 CO 0.05 1.11 -0.47 0.00 -1.40 0.00 0.00 179.01 178.29 1qry h ARG 42 N -0.62 -0.28 -0.90 2.33 3.08 -1.66 1.10 114.38 117.43 1qry h ARG 42 Ca -0.26 0.02 0.16 0.00 0.07 0.00 0.00 59.98 59.97 1qry h ARG 42 Cb 1.50 0.06 -0.16 0.00 0.08 0.00 0.00 29.97 31.46 1qry h ARG 42 CO -0.02 -0.19 -0.28 0.39 -1.07 0.00 0.00 179.97 178.80 1qry n GLU 43 N -5.40 -0.14 -0.37 0.04 -0.58 -1.25 0.24 120.64 113.18 1qry n GLU 43 Ca -0.00 1.39 0.00 0.00 -0.42 0.00 0.00 57.16 58.13 1qry n GLU 43 Cb 0.35 -2.07 0.05 0.00 -0.57 0.00 0.00 31.44 29.20 1qry n GLU 43 CO 0.00 0.00 0.00 1.58 -0.48 0.00 0.00 177.13 178.23 1qry n HIS 44 N -5.40 0.08 0.17 -0.32 -0.00 0.38 0.15 115.22 110.28 1qry n HIS 44 Ca 0.12 1.20 -0.09 0.00 0.46 0.00 0.00 57.72 59.41 1qry n HIS 44 Cb 0.41 -0.89 -0.05 0.00 -0.12 0.00 0.00 29.99 29.34 1qry n HIS 44 CO 0.00 0.00 0.00 1.25 0.46 0.00 0.00 176.34 178.05 1qry h LEU 45 N 0.00 -0.59 -1.38 0.27 7.12 0.34 -1.71 115.31 119.35 1qry h LEU 45 Ca 0.36 0.04 0.40 0.00 0.13 0.00 0.00 57.88 58.81 1qry h LEU 45 Cb 0.60 0.18 -0.06 0.00 -0.53 0.00 0.00 40.66 40.86 1qry h LEU 45 CO -0.97 -0.33 1.07 0.35 -0.13 0.00 0.00 178.44 178.43 1qry n THR 46 N -3.71 0.00 0.15 1.05 -2.24 0.12 0.48 114.28 110.13 1qry n THR 46 Ca -0.06 1.11 0.03 0.00 -2.27 0.00 0.00 64.05 62.86 1qry n THR 46 Cb 0.22 -1.88 0.05 0.00 -2.10 0.00 0.00 70.33 66.62 1qry n THR 46 CO 0.00 0.00 0.00 -1.28 -0.57 0.00 0.00 175.07 173.22 1qry h SER 47 N 0.00 0.00 0.00 3.42 0.87 0.36 -2.50 113.55 115.70 1qry h SER 47 Ca 0.65 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.21 1qry h SER 47 Cb 2.79 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 64.75 1qry h SER 47 CO -0.01 0.47 0.00 0.18 -0.53 0.00 0.00 176.83 176.95 1qry n LEU 48 N -3.23 0.29 -0.81 2.23 4.77 1.75 -4.64 117.00 117.36 1qry n LEU 48 Ca 0.02 0.27 0.12 0.00 -0.03 0.00 0.00 56.01 56.38 1qry n LEU 48 Cb 0.72 -0.42 0.07 0.00 -2.33 0.00 0.00 43.42 41.45 1qry n LEU 48 CO 0.40 -0.42 0.53 2.30 -1.33 0.00 0.00 177.39 178.86 1qry n ILE 49 N -1.99 0.00 -3.64 -0.08 -0.00 -1.06 -4.99 119.36 107.61 1qry n ILE 49 Ca 0.00 -0.42 -0.23 0.00 -0.00 0.00 0.00 62.75 62.10 1qry n ILE 49 Cb 0.00 1.42 0.06 0.00 -0.00 0.00 0.00 39.64 41.12 1qry n ILE 49 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.55 177.09 1qry n ARG 50 N 0.90 -6.38 -0.99 6.28 1.74 -0.94 -4.85 116.66 112.42 1qry n ARG 50 Ca 0.12 0.74 -0.21 0.00 -0.77 0.00 0.00 57.85 57.73 1qry n ARG 50 Cb 0.56 -5.63 0.08 0.00 -1.02 0.00 0.00 32.46 26.44 1qry n ARG 50 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1qry n LEU 51 N -4.52 6.48 -0.95 0.55 4.77 -1.26 -4.96 117.00 117.10 1qry n LEU 51 Ca -0.14 -3.43 0.08 0.00 -0.03 0.00 0.00 56.01 52.49 1qry n LEU 51 Cb 0.61 -0.93 -0.04 0.00 -2.33 0.00 0.00 43.42 40.73 1qry n LEU 51 CO 0.67 1.17 -0.29 0.35 -1.33 0.00 0.00 177.39 177.96 1qry n THR 52 N -0.31 -0.36 0.00 -5.08 -2.24 -1.26 -2.10 114.28 102.93 1qry n THR 52 Ca 0.42 0.41 0.00 0.00 -2.27 0.00 0.00 64.05 62.61 1qry n THR 52 Cb 0.85 -0.64 0.00 0.00 -2.10 0.00 0.00 70.33 68.44 1qry n THR 52 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 1qry n PRO 53 N -3.53 0.00 -0.35 -0.78 -0.02 -1.26 -2.31 135.00 126.75 1qry n PRO 53 Ca -0.04 0.00 -0.06 0.00 -2.02 0.00 0.00 63.50 61.38 1qry n PRO 53 Cb 0.38 -0.33 -0.04 0.00 -0.02 0.00 0.00 33.50 33.49 1qry n PRO 53 CO 0.00 0.00 0.00 2.41 1.98 0.00 0.00 175.50 179.89 1qry n THR 54 N -0.06 -0.53 -0.31 3.45 -1.04 -1.26 0.69 114.28 115.22 1qry n THR 54 Ca 0.00 2.03 -0.07 0.00 -2.04 0.00 0.00 64.05 63.97 1qry n THR 54 Cb 0.00 -2.57 -0.06 0.00 -1.82 0.00 0.00 70.33 65.88 1qry n THR 54 CO 0.00 0.00 0.00 1.67 -0.64 0.00 0.00 175.07 176.10 1qry n GLN 55 N -5.13 -0.30 -0.24 -2.82 -0.06 -1.26 0.16 117.38 107.73 1qry n GLN 55 Ca 0.04 1.14 -0.02 0.00 -2.00 0.00 0.00 57.00 56.16 1qry n GLN 55 Cb 0.27 -1.68 0.04 0.00 -4.06 0.00 0.00 30.24 24.81 1qry n GLN 55 CO 0.00 0.00 0.00 0.28 -0.20 0.00 0.00 177.06 177.14 1qry h VAL 56 N 0.00 0.18 -0.35 1.69 2.07 0.83 0.19 116.25 120.86 1qry h VAL 56 Ca 0.14 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.70 1qry h VAL 56 Cb 0.33 0.18 -0.04 0.00 -1.52 0.00 0.00 31.29 30.24 1qry h VAL 56 CO -0.71 0.00 0.12 0.50 0.02 0.00 0.00 177.57 177.50 1qry h LYS 57 N -0.09 0.27 -0.30 1.57 3.64 0.18 0.13 116.57 121.97 1qry h LYS 57 Ca 0.29 -0.02 0.09 0.00 -1.27 0.00 0.00 60.65 59.74 1qry h LYS 57 Cb 0.55 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.30 1qry h LYS 57 CO -0.74 0.18 0.31 0.82 -2.27 0.00 0.00 179.45 177.75 1qry h ILE 58 N 0.27 0.45 0.17 2.00 1.08 0.16 -0.47 117.51 121.17 1qry h ILE 58 Ca 0.16 0.00 -0.28 0.00 -0.39 0.00 0.00 64.86 64.35 1qry h ILE 58 Cb 0.13 0.75 0.01 0.00 -3.07 0.00 0.00 36.82 34.65 1qry h ILE 58 CO -0.16 0.00 -1.35 -0.25 -0.69 0.00 0.00 178.15 175.70 1qry h TRP 59 N 0.00 0.64 -0.48 1.37 7.01 0.55 -3.35 115.95 121.69 1qry h TRP 59 Ca 0.14 -0.47 0.09 0.00 2.11 0.00 0.00 58.89 60.76 1qry h TRP 59 Cb 0.77 -0.03 -0.10 0.00 -2.10 0.00 0.00 29.16 27.70 1qry h TRP 59 CO 0.00 1.52 -0.35 0.74 -2.79 0.00 0.00 178.44 177.56 1qry h PHE 60 N -0.14 -0.98 -0.74 2.65 -1.00 0.64 -1.19 116.94 116.17 1qry h PHE 60 Ca -0.26 0.07 0.08 0.00 2.81 0.00 0.00 57.97 60.66 1qry h PHE 60 Cb 1.89 0.50 -0.10 0.00 3.61 0.00 0.00 35.95 41.85 1qry h PHE 60 CO 0.14 -0.39 -0.40 0.94 -1.61 0.00 0.00 178.31 176.99 1qry n GLN 61 N -5.42 -0.28 -0.00 1.51 -0.06 -1.05 0.40 117.38 112.47 1qry n GLN 61 Ca 0.02 1.13 -0.10 0.00 -2.00 0.00 0.00 57.00 56.05 1qry n GLN 61 Cb 0.35 -1.67 -0.03 0.00 -4.06 0.00 0.00 30.24 24.83 1qry n GLN 61 CO 0.00 0.00 0.00 -0.97 -0.20 0.00 0.00 177.06 175.89 1qry h ASN 62 N 0.00 -0.87 -0.13 1.69 -1.24 -1.40 -2.61 115.58 111.02 1qry h ASN 62 Ca 0.16 0.13 -0.09 0.00 0.71 0.00 0.00 56.30 57.21 1qry h ASN 62 Cb 0.35 0.38 0.00 0.00 0.73 0.00 0.00 38.32 39.78 1qry h ASN 62 CO -0.71 -0.33 -0.28 0.45 -1.29 0.00 0.00 177.43 175.27 1qry h HIS 63 N -0.35 0.53 -0.71 0.67 3.86 0.46 -3.15 115.15 116.45 1qry h HIS 63 Ca 0.10 -0.20 0.27 0.00 -1.16 0.00 0.00 60.37 59.38 1qry h HIS 63 Cb 0.50 -0.10 -0.13 0.00 1.06 0.00 0.00 27.41 28.75 1qry h HIS 63 CO -0.38 0.90 0.28 -2.13 0.86 0.00 0.00 177.93 177.46 1qry n ARG 64 N -4.42 -0.05 -0.03 2.45 3.00 1.30 0.14 116.66 119.05 1qry n ARG 64 Ca -0.07 1.00 -0.15 0.00 -0.00 0.00 0.00 57.85 58.64 1qry n ARG 64 Cb 0.46 -1.74 -0.10 0.00 0.00 0.00 0.00 32.46 31.08 1qry n ARG 64 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.63 176.71 1qry h TYR 65 N 0.00 0.37 0.10 -0.14 3.20 -1.46 -3.33 116.97 115.70 1qry h TYR 65 Ca 0.56 -0.17 -0.15 0.00 3.14 0.00 0.00 58.73 62.11 1qry h TYR 65 Cb 1.40 -0.05 0.02 0.00 1.54 0.00 0.00 36.73 39.63 1qry h TYR 65 CO -0.11 0.90 -0.63 0.87 -1.64 0.00 0.00 178.16 177.55 1qry h LYS 66 N -0.28 0.26 0.00 1.82 1.57 0.89 -3.15 116.57 117.69 1qry h LYS 66 Ca -0.02 -0.41 0.00 0.00 -1.87 0.00 0.00 60.65 58.35 1qry h LYS 66 Cb 0.94 0.15 0.00 0.00 0.08 0.00 0.00 32.23 33.40 1qry h LYS 66 CO 0.06 1.17 0.76 1.79 -0.57 0.00 0.00 179.45 182.66 1qry h THR 67 N -0.44 0.00 0.01 -0.16 1.35 0.11 1.35 112.91 115.13 1qry h THR 67 Ca -0.11 0.00 -0.10 0.00 -0.55 0.00 0.00 66.41 65.65 1qry h THR 67 Cb 1.47 0.05 -0.01 0.00 -1.73 0.00 0.00 68.15 67.93 1qry h THR 67 CO 0.12 0.00 -0.54 0.11 -0.25 0.00 0.00 175.52 174.96 1qry h LYS 68 N 0.00 0.02 -0.04 4.72 1.57 -1.65 -3.28 116.57 117.92 1qry h LYS 68 Ca 0.00 -0.03 0.01 0.00 -1.87 0.00 0.00 60.65 58.76 1qry h LYS 68 Cb 1.51 0.01 -0.00 0.00 0.08 0.00 0.00 32.23 33.83 1qry h LYS 68 CO 0.00 1.01 0.16 0.00 -0.57 0.00 0.00 179.45 180.05 1qry h ARG 69 N -0.95 0.00 -0.43 3.15 -0.00 0.17 -1.28 114.38 115.03 1qry h ARG 69 Ca -0.14 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.34 1qry h ARG 69 Cb 1.16 0.00 -0.02 0.00 0.00 0.00 0.00 29.97 31.11 1qry h ARG 69 CO -0.07 0.00 0.29 0.00 0.00 0.00 0.00 179.97 180.19 1qry h ALA 70 N 1.72 0.55 -0.84 0.04 0.00 -1.45 -2.17 119.26 117.11 1qry h ALA 70 Ca 0.02 -0.03 0.21 0.00 0.00 0.00 0.00 54.91 55.11 1qry h ALA 70 Cb 0.33 -0.18 -0.14 0.00 0.00 0.00 0.00 17.79 17.80 1qry h ALA 70 CO -0.00 0.00 0.16 1.96 0.00 0.00 0.00 179.25 181.38 1qry h GLN 71 N 0.59 0.17 0.00 0.00 4.20 -1.38 1.28 115.11 119.97 1qry h GLN 71 Ca 0.16 -0.01 -0.08 0.00 0.06 0.00 0.00 58.65 58.78 1qry h GLN 71 Cb -0.07 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 27.66 1qry h GLN 71 CO -0.03 0.12 -0.39 -0.97 -0.67 0.00 0.00 178.83 176.89 1qry h ASN 72 N 0.18 0.00 -0.23 1.46 -1.24 -1.55 -0.85 115.58 113.35 1qry h ASN 72 Ca 0.51 0.00 -0.02 0.00 0.71 0.00 0.00 56.30 57.50 1qry h ASN 72 Cb 0.98 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 40.02 1qry h ASN 72 CO -0.66 0.39 0.02 -0.62 -1.29 0.00 0.00 177.43 175.27 1qry n GLU 73 N -3.87 2.36 -0.15 6.67 4.71 0.42 -3.36 120.64 127.44 1qry n GLU 73 Ca -0.01 -1.17 0.06 0.00 -0.01 0.00 0.00 57.16 56.03 1qry n GLU 73 Cb 0.45 -1.75 0.08 0.00 -1.01 0.00 0.00 31.44 29.21 1qry n GLU 73 CO 0.00 0.00 0.00 1.17 0.09 0.00 0.00 177.13 178.39 1qry n LYS 74 N 0.20 1.20 -0.03 3.49 3.00 -0.26 -4.79 118.16 120.98 1qry n LYS 74 Ca 0.11 -1.99 -0.07 0.00 -0.00 0.00 0.00 58.31 56.37 1qry n LYS 74 Cb 0.64 -1.17 -0.02 0.00 0.00 0.00 0.00 35.03 34.47 1qry n LYS 74 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1qry n GLY 75 N -0.93 -0.11 2.14 3.14 0.00 -1.21 -5.04 105.19 103.17 1qry n GLY 75 Ca 0.10 -0.04 -0.12 0.00 0.00 0.00 0.00 46.02 45.96 1qry n GLY 75 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1qry n TYR 76 N -3.33 -2.21 0.00 1.61 4.01 -1.26 -5.01 117.16 110.97 1qry n TYR 76 Ca -0.12 -1.20 0.00 0.00 -0.16 0.00 0.00 57.90 56.42 1qry n TYR 76 Cb 0.56 -0.29 0.00 0.00 -0.31 0.00 0.00 39.34 39.30 1qry n TYR 76 CO 0.00 0.00 0.00 -0.85 -0.46 0.00 0.00 176.86 175.55 1qry n GLU 77 N -1.58 0.00 -0.06 -0.72 0.28 -1.26 -4.99 120.64 112.31 1qry n GLU 77 Ca 0.07 0.00 0.01 0.00 -0.16 0.00 0.00 57.16 57.07 1qry n GLU 77 Cb 0.33 0.00 -0.00 0.00 1.43 0.00 0.00 31.44 33.20 1qry n GLU 77 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1qry n GLY 78 N 0.00 -0.75 3.77 -1.84 0.00 -1.26 -4.63 105.19 100.48 1qry n GLY 78 Ca 0.00 -0.77 -0.36 0.00 0.00 0.00 0.00 46.02 44.89 1qry n GLY 78 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1qry s HIS 79 N -0.10 2.73 -1.88 1.61 0.09 -1.26 -5.29 115.29 111.19 1qry s HIS 79 Ca 0.00 1.53 0.00 0.00 -0.00 0.00 0.00 55.06 56.59 1qry s HIS 79 Cb 0.00 -3.37 0.00 0.00 -0.00 0.00 0.00 32.58 29.21 1qry s HIS 79 CO 0.00 -1.64 0.47 -2.30 -0.00 0.00 0.00 174.74 171.27