#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3wrp h ALA 9 N 0.00 0.43 -0.07 -1.46 0.00 -2.09 -3.12 119.26 112.96 3wrp h ALA 9 Ca 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 54.91 54.24 3wrp h ALA 9 Cb 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 3wrp h ALA 9 CO 0.00 0.80 0.03 0.00 0.00 0.00 0.00 179.25 180.08 3wrp h ALA 10 N 0.79 0.08 -0.76 0.00 0.00 -2.09 -2.67 119.26 114.61 3wrp h ALA 10 Ca -0.06 0.00 -0.47 0.00 0.00 0.00 0.00 54.91 54.38 3wrp h ALA 10 Cb 1.49 -0.01 -0.23 0.00 0.00 0.00 0.00 17.79 19.05 3wrp h ALA 10 CO 0.15 -0.44 0.60 -1.33 0.00 0.00 0.00 179.25 178.23 3wrp n MET 11 N -5.06 2.15 0.19 0.00 2.00 -1.25 -4.41 117.12 110.74 3wrp n MET 11 Ca -0.06 -2.41 0.04 0.00 0.00 0.00 0.00 57.70 55.27 3wrp n MET 11 Cb 0.04 -1.95 0.38 0.00 0.00 0.00 0.00 33.22 31.69 3wrp n MET 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 3wrp h ALA 12 N 1.55 1.23 -0.18 3.04 0.00 -1.40 -2.81 119.26 120.69 3wrp h ALA 12 Ca 0.47 -0.34 -0.15 0.00 0.00 0.00 0.00 54.91 54.89 3wrp h ALA 12 Cb 1.48 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.22 3wrp h ALA 12 CO 1.07 0.47 -0.47 1.49 0.00 0.00 0.00 179.25 181.80 3wrp h GLU 13 N 0.00 0.63 -0.22 0.00 4.57 -1.84 -1.18 114.58 116.54 3wrp h GLU 13 Ca -0.00 -0.44 -0.01 0.00 -1.18 0.00 0.00 59.36 57.72 3wrp h GLU 13 Cb 0.73 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 29.38 3wrp h GLU 13 CO 0.05 1.06 0.11 0.37 -1.18 0.00 0.00 179.01 179.42 3wrp h GLN 14 N 0.30 0.32 0.00 1.92 5.75 -1.89 -1.65 115.11 119.86 3wrp h GLN 14 Ca -0.01 -0.05 -0.01 0.00 -0.15 0.00 0.00 58.65 58.43 3wrp h GLN 14 Cb 1.09 -0.06 -0.00 0.00 1.07 0.00 0.00 27.48 29.58 3wrp h GLN 14 CO 0.10 0.34 -0.04 0.00 -2.65 0.00 0.00 178.83 176.58 3wrp h ARG 15 N 0.23 0.00 -0.01 1.69 -0.00 -1.50 -1.23 114.38 113.56 3wrp h ARG 15 Ca 0.08 0.00 -0.20 0.00 -0.50 0.00 0.00 59.98 59.36 3wrp h ARG 15 Cb 0.13 0.00 0.02 0.00 0.00 0.00 0.00 29.97 30.11 3wrp h ARG 15 CO -0.01 0.04 -0.76 1.25 0.00 0.00 0.00 179.97 180.49 3wrp h HIS 16 N 0.00 0.79 -0.76 3.04 2.76 -0.86 -2.46 115.15 117.66 3wrp h HIS 16 Ca -0.00 -0.42 -0.02 0.00 -2.20 0.00 0.00 60.37 57.72 3wrp h HIS 16 Cb 0.09 -0.09 -0.04 0.00 1.55 0.00 0.00 27.41 28.92 3wrp h HIS 16 CO 0.00 1.25 0.38 1.96 -1.30 0.00 0.00 177.93 180.22 3wrp h GLN 17 N 0.12 1.07 -0.16 5.26 1.08 -0.64 -1.67 115.11 120.17 3wrp h GLN 17 Ca -0.09 -0.14 -0.18 0.00 -1.45 0.00 0.00 58.65 56.79 3wrp h GLN 17 Cb 1.44 -0.20 -0.00 0.00 -0.05 0.00 0.00 27.48 28.67 3wrp h GLN 17 CO 0.15 0.81 -0.64 0.93 -0.95 0.00 0.00 178.83 179.13 3wrp h GLU 18 N 1.07 0.58 -0.31 1.46 5.08 -1.28 -2.33 114.58 118.85 3wrp h GLU 18 Ca 0.27 -0.41 -0.05 0.00 -1.00 0.00 0.00 59.36 58.17 3wrp h GLU 18 Cb 0.08 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 3wrp h GLU 18 CO -0.04 1.03 0.01 2.35 -1.00 0.00 0.00 179.01 181.36 3wrp h TRP 19 N 0.42 0.57 0.00 4.33 2.91 -1.39 -2.71 115.95 120.08 3wrp h TRP 19 Ca -0.01 -0.09 -0.03 0.00 1.13 0.00 0.00 58.89 59.88 3wrp h TRP 19 Cb 1.21 -0.15 -0.00 0.00 -0.51 0.00 0.00 29.16 29.70 3wrp h TRP 19 CO 0.05 0.65 -0.15 -0.07 -1.03 0.00 0.00 178.44 177.89 3wrp h LEU 20 N 0.33 0.00 0.54 0.65 3.38 -0.97 -0.40 115.31 118.85 3wrp h LEU 20 Ca 0.09 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.03 3wrp h LEU 20 Cb 0.41 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.17 3wrp h LEU 20 CO 0.01 0.15 -0.26 0.03 0.09 0.00 0.00 178.44 178.47 3wrp h ARG 21 N 0.00 -0.70 -0.46 1.13 3.08 -1.15 -1.44 114.38 114.84 3wrp h ARG 21 Ca -0.00 0.05 0.08 0.00 0.07 0.00 0.00 59.98 60.18 3wrp h ARG 21 Cb 0.29 0.16 -0.07 0.00 0.08 0.00 0.00 29.97 30.43 3wrp h ARG 21 CO 0.02 -0.45 0.06 0.35 -1.07 0.00 0.00 179.97 178.88 3wrp h PHE 22 N -0.77 0.08 -0.11 3.04 3.04 -0.84 -0.74 116.94 120.64 3wrp h PHE 22 Ca -0.07 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 61.91 3wrp h PHE 22 Cb 0.58 0.03 -0.01 0.00 2.56 0.00 0.00 35.95 39.12 3wrp h PHE 22 CO -0.03 -0.04 0.07 -0.39 -2.02 0.00 0.00 178.31 175.90 3wrp h VAL 23 N 0.18 1.03 0.00 1.41 -1.51 -1.08 -0.35 116.25 115.94 3wrp h VAL 23 Ca 0.23 -0.08 -0.18 0.00 -1.23 0.00 0.00 66.70 65.44 3wrp h VAL 23 Cb 0.32 0.88 -0.03 0.00 -2.13 0.00 0.00 31.29 30.33 3wrp h VAL 23 CO -0.33 0.04 -0.87 -0.78 -1.23 0.00 0.00 177.57 174.40 3wrp h ASP 24 N 0.15 0.00 -0.04 4.19 3.58 -0.17 -1.21 116.42 122.93 3wrp h ASP 24 Ca 0.04 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.48 3wrp h ASP 24 Cb -0.00 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.05 3wrp h ASP 24 CO -0.01 0.85 -0.02 0.25 -2.88 0.00 0.00 179.24 177.43 3wrp h LEU 25 N 0.00 0.08 -0.03 2.28 5.85 0.27 -2.26 115.31 121.50 3wrp h LEU 25 Ca -0.01 -0.42 -0.00 0.00 0.84 0.00 0.00 57.88 58.29 3wrp h LEU 25 Cb 1.66 -0.02 -0.00 0.00 0.37 0.00 0.00 40.66 42.66 3wrp h LEU 25 CO 0.11 0.48 0.02 0.25 -0.34 0.00 0.00 178.44 178.96 3wrp h LEU 26 N -0.32 0.04 -0.98 2.25 5.85 -1.14 0.27 115.31 121.28 3wrp h LEU 26 Ca 0.01 -0.05 0.15 0.00 0.84 0.00 0.00 57.88 58.83 3wrp h LEU 26 Cb 0.45 -0.01 -0.16 0.00 0.37 0.00 0.00 40.66 41.31 3wrp h LEU 26 CO 0.01 0.07 -0.38 1.17 -0.34 0.00 0.00 178.44 178.97 3wrp n LYS 27 N -5.05 -0.23 0.04 1.25 4.81 -0.46 -1.24 118.16 117.28 3wrp n LYS 27 Ca -0.07 1.51 -0.05 0.00 -0.87 0.00 0.00 58.31 58.84 3wrp n LYS 27 Cb 0.05 -2.25 0.16 0.00 0.02 0.00 0.00 35.03 33.01 3wrp n LYS 27 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 3wrp h ASN 28 N 0.00 0.45 -0.40 3.14 4.21 -0.64 -3.12 115.58 119.21 3wrp h ASN 28 Ca 0.34 -0.19 -0.09 0.00 1.21 0.00 0.00 56.30 57.57 3wrp h ASN 28 Cb 0.59 -0.12 -0.02 0.00 -1.12 0.00 0.00 38.32 37.65 3wrp h ASN 28 CO -0.98 0.80 -0.09 0.00 -1.29 0.00 0.00 177.43 175.87 3wrp h ALA 29 N 1.23 0.96 -0.69 -0.83 0.00 -0.55 -2.76 119.26 116.61 3wrp h ALA 29 Ca 0.03 -0.32 -0.03 0.00 0.00 0.00 0.00 54.91 54.59 3wrp h ALA 29 Cb 0.85 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.43 3wrp h ALA 29 CO 0.07 0.62 0.29 1.88 0.00 0.00 0.00 179.25 182.11 3wrp h TYR 30 N 0.77 1.01 0.00 0.00 0.05 -1.13 0.29 116.97 117.96 3wrp h TYR 30 Ca 0.13 -0.06 0.00 0.00 0.05 0.00 0.00 58.73 58.85 3wrp h TYR 30 Cb 0.59 -0.31 0.00 0.00 1.01 0.00 0.00 36.73 38.02 3wrp h TYR 30 CO 0.03 0.76 0.00 0.00 -1.05 0.00 0.00 178.16 177.90 3wrp n GLN 31 N -4.31 0.14 -0.00 4.88 10.64 -1.12 -2.99 117.38 124.62 3wrp n GLN 31 Ca 0.06 0.27 0.09 0.00 -1.83 0.00 0.00 57.00 55.60 3wrp n GLN 31 Cb 0.16 -1.72 -0.12 0.00 -0.86 0.00 0.00 30.24 27.71 3wrp n GLN 31 CO 0.00 0.00 0.00 0.09 -1.83 0.00 0.00 177.06 175.32 3wrp n ASN 32 N -1.98 0.85 -1.66 2.61 4.13 -0.63 -4.97 115.26 113.61 3wrp n ASN 32 Ca 0.04 -0.83 -0.12 0.00 1.68 0.00 0.00 54.58 55.36 3wrp n ASN 32 Cb 0.28 1.13 0.02 0.00 -1.54 0.00 0.00 39.78 39.67 3wrp n ASN 32 CO 0.00 0.00 0.00 0.47 0.28 0.00 0.00 177.26 178.01 3wrp n ASP 33 N -1.56 -3.90 -0.55 6.41 9.92 -0.23 -4.91 116.55 121.73 3wrp n ASP 33 Ca 0.03 -0.15 0.08 0.00 -0.53 0.00 0.00 54.79 54.23 3wrp n ASP 33 Cb 0.33 -2.80 0.20 0.00 -0.64 0.00 0.00 41.12 38.22 3wrp n ASP 33 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 3wrp n LEU 34 N -2.19 3.21 0.06 0.64 4.77 0.86 -4.66 117.00 119.68 3wrp n LEU 34 Ca -0.06 -2.93 -0.09 0.00 -0.03 0.00 0.00 56.01 52.90 3wrp n LEU 34 Cb 0.56 -0.46 0.05 0.00 -2.33 0.00 0.00 43.42 41.24 3wrp n LEU 34 CO 0.24 0.68 0.38 1.12 -1.33 0.00 0.00 177.39 178.49 3wrp h HIS 35 N 1.12 0.50 0.19 -1.77 2.07 -1.89 -1.36 115.15 114.02 3wrp h HIS 35 Ca 0.00 -0.21 -0.01 0.00 -2.85 0.00 0.00 60.37 57.30 3wrp h HIS 35 Cb 1.20 -0.08 0.00 0.00 2.57 0.00 0.00 27.41 31.10 3wrp h HIS 35 CO 0.28 0.95 -0.09 -0.07 -3.07 0.00 0.00 177.93 175.93 3wrp h LEU 36 N 0.26 -0.22 -1.09 6.12 -0.00 -1.92 -1.88 115.31 116.58 3wrp h LEU 36 Ca -0.02 -0.19 0.02 0.00 -0.00 0.00 0.00 57.88 57.69 3wrp h LEU 36 Cb 1.26 0.06 -0.05 0.00 -0.00 0.00 0.00 40.66 41.92 3wrp h LEU 36 CO 0.12 0.08 0.61 -0.65 -0.00 0.00 0.00 178.44 178.60 3wrp h PRO 37 N -0.53 1.18 -0.50 1.13 0.11 -1.89 -1.53 132.00 129.97 3wrp h PRO 37 Ca -0.03 -0.07 -0.05 0.00 0.11 0.00 0.00 66.00 65.96 3wrp h PRO 37 Cb 0.40 -0.27 -0.02 0.00 0.11 0.00 0.00 31.00 31.22 3wrp h PRO 37 CO 0.04 0.78 0.13 1.25 -0.21 0.00 0.00 178.00 179.99 3wrp h LEU 38 N 1.22 0.76 -0.72 2.35 5.85 -1.17 -0.74 115.31 122.86 3wrp h LEU 38 Ca 0.35 -0.23 -0.11 0.00 0.84 0.00 0.00 57.88 58.74 3wrp h LEU 38 Cb -0.08 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 40.74 3wrp h LEU 38 CO -0.09 0.79 -0.16 -0.07 -0.34 0.00 0.00 178.44 178.57 3wrp h LEU 39 N 0.69 0.83 -1.14 2.25 -0.00 -0.95 0.31 115.31 117.30 3wrp h LEU 39 Ca 0.16 -0.27 -0.09 0.00 -0.00 0.00 0.00 57.88 57.68 3wrp h LEU 39 Cb 0.32 -0.22 -0.01 0.00 -0.00 0.00 0.00 40.66 40.75 3wrp h LEU 39 CO 0.00 0.98 -0.42 0.78 -0.00 0.00 0.00 178.44 179.79 3wrp h ASN 40 N 0.73 0.02 -0.03 -0.43 -0.26 -0.55 -2.03 115.58 113.04 3wrp h ASN 40 Ca 0.11 -0.01 -0.04 0.00 -0.56 0.00 0.00 56.30 55.80 3wrp h ASN 40 Cb 0.66 -0.01 0.00 0.00 -1.06 0.00 0.00 38.32 37.92 3wrp h ASN 40 CO 0.05 0.44 -0.13 0.25 -1.06 0.00 0.00 177.43 176.97 3wrp h LEU 41 N 0.02 0.18 -0.21 1.61 5.85 -0.03 -3.37 115.31 119.35 3wrp h LEU 41 Ca -0.00 -0.64 -0.21 0.00 0.84 0.00 0.00 57.88 57.87 3wrp h LEU 41 Cb 0.75 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.72 3wrp h LEU 41 CO 0.06 0.79 -0.93 0.24 -0.34 0.00 0.00 178.44 178.26 3wrp h MET 42 N -0.43 0.22 -6.49 1.25 2.86 -0.43 -3.47 114.93 108.45 3wrp h MET 42 Ca -0.01 -0.25 -0.63 0.00 -2.06 0.00 0.00 59.70 56.75 3wrp h MET 42 Cb 0.78 0.08 -0.15 0.00 0.06 0.00 0.00 31.60 32.36 3wrp h MET 42 CO 0.03 1.00 -0.76 -0.51 1.06 0.00 0.00 176.91 177.73 3wrp s LEU 43 N -7.40 2.79 0.62 1.22 1.43 -0.77 -5.08 118.68 111.49 3wrp s LEU 43 Ca -0.03 -0.69 -0.07 0.00 -1.03 0.00 0.00 54.13 52.31 3wrp s LEU 43 Cb 0.10 -1.48 0.02 0.00 0.03 0.00 0.00 46.19 44.85 3wrp s LEU 43 CO 0.84 0.11 0.95 0.42 0.23 0.00 0.00 176.35 178.89 3wrp s THR 44 N -1.73 3.48 0.12 5.49 -4.23 -1.26 -4.69 115.64 112.82 3wrp s THR 44 Ca 0.24 0.05 -0.18 0.00 -1.18 0.00 0.00 61.69 60.62 3wrp s THR 44 Cb -0.08 -3.41 -0.05 0.00 1.34 0.00 0.00 72.50 70.30 3wrp s THR 44 CO 0.13 -0.44 1.69 -0.65 -0.54 0.00 0.00 174.62 174.82 3wrp h PRO 45 N -0.30 0.39 -0.60 3.99 0.11 -1.98 0.56 132.00 134.17 3wrp h PRO 45 Ca -0.45 -0.05 0.12 0.00 0.11 0.00 0.00 66.00 65.72 3wrp h PRO 45 Cb 1.26 -0.07 -0.11 0.00 0.11 0.00 0.00 31.00 32.19 3wrp h PRO 45 CO 0.61 0.37 -0.13 -0.44 -0.21 0.00 0.00 178.00 178.20 3wrp h ASP 46 N 0.31 -0.52 -0.34 -2.05 5.19 -1.99 0.22 116.42 117.24 3wrp h ASP 46 Ca 0.09 0.18 -0.07 0.00 -0.62 0.00 0.00 57.03 56.61 3wrp h ASP 46 Cb 0.10 0.36 -0.01 0.00 0.18 0.00 0.00 39.33 39.96 3wrp h ASP 46 CO -0.01 -0.19 -0.07 -0.33 -3.12 0.00 0.00 179.24 175.52 3wrp h GLU 47 N 0.01 0.65 -0.29 3.56 5.08 -1.73 -1.75 114.58 120.12 3wrp h GLU 47 Ca 0.29 -0.24 -0.07 0.00 -1.00 0.00 0.00 59.36 58.34 3wrp h GLU 47 Cb 0.45 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.64 3wrp h GLU 47 CO -0.60 0.81 -0.10 0.00 -1.00 0.00 0.00 179.01 178.11 3wrp h ARG 48 N 0.44 0.47 -0.27 2.33 3.08 -0.47 -1.12 114.38 118.84 3wrp h ARG 48 Ca 0.09 -0.13 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 3wrp h ARG 48 Cb 0.57 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 3wrp h ARG 48 CO 0.03 0.58 0.11 1.49 -1.07 0.00 0.00 179.97 181.12 3wrp h GLU 49 N 0.44 0.39 0.06 0.04 4.81 -0.57 -1.91 114.58 117.84 3wrp h GLU 49 Ca 0.09 -0.07 0.01 0.00 -0.13 0.00 0.00 59.36 59.26 3wrp h GLU 49 Cb 0.45 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.76 3wrp h GLU 49 CO 0.03 0.41 -0.09 0.00 -0.73 0.00 0.00 179.01 178.63 3wrp h ALA 50 N 0.96 -0.14 -0.89 2.92 0.00 -0.70 -1.80 119.26 119.60 3wrp h ALA 50 Ca 0.09 -0.01 0.10 0.00 0.00 0.00 0.00 54.91 55.09 3wrp h ALA 50 Cb 0.16 0.13 -0.08 0.00 0.00 0.00 0.00 17.79 18.00 3wrp h ALA 50 CO -0.01 -0.60 0.53 -0.07 0.00 0.00 0.00 179.25 179.10 3wrp h LEU 51 N -0.18 0.77 -0.19 0.00 4.07 -1.15 0.19 115.31 118.82 3wrp h LEU 51 Ca 0.01 0.05 0.04 0.00 0.08 0.00 0.00 57.88 58.06 3wrp h LEU 51 Cb 0.19 -0.10 -0.04 0.00 1.08 0.00 0.00 40.66 41.79 3wrp h LEU 51 CO -0.05 0.42 -0.06 1.23 -1.08 0.00 0.00 178.44 178.91 3wrp h GLY 52 N 0.87 0.13 1.86 0.83 0.00 -0.78 -2.16 103.07 103.81 3wrp h GLY 52 Ca 0.44 0.07 -0.05 0.00 0.00 0.00 0.00 47.33 47.79 3wrp h GLY 52 CO -0.26 -0.08 -0.15 -0.84 0.00 0.00 0.00 176.54 175.21 3wrp h THR 53 N -0.01 1.17 0.00 4.70 2.02 -0.81 -3.15 112.91 116.83 3wrp h THR 53 Ca 0.09 -0.77 -0.06 0.00 0.77 0.00 0.00 66.41 66.44 3wrp h THR 53 Cb 0.16 1.26 -0.01 0.00 -1.74 0.00 0.00 68.15 67.81 3wrp h THR 53 CO -0.20 0.23 -0.30 0.03 0.37 0.00 0.00 175.52 175.65 3wrp h ARG 54 N 0.17 0.00 -0.60 6.66 3.08 0.02 -2.50 114.38 121.20 3wrp h ARG 54 Ca 0.03 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.07 3wrp h ARG 54 Cb 0.38 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.40 3wrp h ARG 54 CO 0.02 0.30 0.33 0.28 -1.07 0.00 0.00 179.97 179.83 3wrp h VAL 55 N 0.00 1.19 -0.46 2.04 2.07 -1.45 -2.55 116.25 117.10 3wrp h VAL 55 Ca -0.00 -0.48 -0.13 0.00 0.82 0.00 0.00 66.70 66.91 3wrp h VAL 55 Cb 0.54 0.42 -0.01 0.00 -1.52 0.00 0.00 31.29 30.71 3wrp h VAL 55 CO 0.04 0.21 -0.21 0.03 0.02 0.00 0.00 177.57 177.65 3wrp h ARG 56 N 0.81 0.93 -0.07 1.57 -0.00 -1.54 -1.62 114.38 114.47 3wrp h ARG 56 Ca 0.21 -0.39 0.01 0.00 -0.50 0.00 0.00 59.98 59.31 3wrp h ARG 56 Cb 0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 29.97 29.96 3wrp h ARG 56 CO -0.03 1.05 0.02 0.82 0.00 0.00 0.00 179.97 181.83 3wrp h ILE 57 N 0.81 0.98 -0.61 2.04 2.04 -1.33 0.13 117.51 121.57 3wrp h ILE 57 Ca 0.11 -0.02 -0.05 0.00 1.00 0.00 0.00 64.86 65.90 3wrp h ILE 57 Cb 0.77 0.92 -0.03 0.00 -0.74 0.00 0.00 36.82 37.75 3wrp h ILE 57 CO 0.06 0.01 0.20 0.58 0.00 0.00 0.00 178.15 179.00 3wrp h VAL 58 N 0.06 1.24 -0.65 1.67 2.07 -1.46 0.20 116.25 119.38 3wrp h VAL 58 Ca 0.03 -0.81 0.03 0.00 0.82 0.00 0.00 66.70 66.77 3wrp h VAL 58 Cb 0.02 0.62 -0.04 0.00 -1.52 0.00 0.00 31.29 30.37 3wrp h VAL 58 CO -0.03 0.31 0.40 -0.08 0.02 0.00 0.00 177.57 178.18 3wrp h GLU 59 N 0.86 0.76 0.00 1.57 4.81 -1.13 0.12 114.58 121.57 3wrp h GLU 59 Ca 0.20 -0.05 -0.19 0.00 -0.13 0.00 0.00 59.36 59.19 3wrp h GLU 59 Cb 0.27 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.47 3wrp h GLU 59 CO -0.01 0.50 -0.87 0.93 -0.73 0.00 0.00 179.01 178.84 3wrp h GLU 60 N 0.78 0.16 -0.15 1.92 5.08 -0.64 -0.72 114.58 121.00 3wrp h GLU 60 Ca 0.26 -0.17 -0.13 0.00 -1.00 0.00 0.00 59.36 58.32 3wrp h GLU 60 Cb 0.03 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 3wrp h GLU 60 CO -0.11 0.93 -0.48 -0.07 -1.00 0.00 0.00 179.01 178.28 3wrp h LEU 61 N 0.09 0.41 -0.86 1.33 3.38 -0.15 -2.00 115.31 117.50 3wrp h LEU 61 Ca -0.04 -0.20 -0.12 0.00 0.09 0.00 0.00 57.88 57.62 3wrp h LEU 61 Cb 1.50 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 42.12 3wrp h LEU 61 CO 0.13 0.83 -0.54 -0.07 0.09 0.00 0.00 178.44 178.88 3wrp h LEU 62 N 0.31 0.09 -0.54 1.67 3.38 -0.52 -2.88 115.31 116.82 3wrp h LEU 62 Ca 0.02 -0.04 -0.16 0.00 0.09 0.00 0.00 57.88 57.78 3wrp h LEU 62 Cb 0.95 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.67 3wrp h LEU 62 CO 0.08 0.61 -0.57 0.03 0.09 0.00 0.00 178.44 178.68 3wrp h ARG 63 N 0.06 0.47 0.00 1.13 3.08 -0.45 -3.48 114.38 115.20 3wrp h ARG 63 Ca -0.00 -0.31 0.00 0.00 0.07 0.00 0.00 59.98 59.74 3wrp h ARG 63 Cb 0.97 0.04 0.00 0.00 0.08 0.00 0.00 29.97 31.06 3wrp h ARG 63 CO 0.07 0.92 0.00 0.41 -1.07 0.00 0.00 179.97 180.30 3wrp n GLY 64 N 0.27 0.21 0.11 0.04 0.00 -0.82 -4.87 105.19 100.12 3wrp n GLY 64 Ca -0.03 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.83 3wrp n GLY 64 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3wrp h GLU 65 N 0.49 0.26 -6.06 1.61 4.39 -1.90 -3.46 114.58 109.92 3wrp h GLU 65 Ca 0.00 -0.45 -0.60 0.00 0.34 0.00 0.00 59.36 58.65 3wrp h GLU 65 Cb 0.51 0.17 -0.04 0.00 -0.10 0.00 0.00 28.75 29.29 3wrp h GLU 65 CO 0.00 1.19 -0.34 -1.64 -1.16 0.00 0.00 179.01 177.06 3wrp s MET 66 N -2.65 3.61 0.47 2.33 -1.94 -1.26 -5.11 119.30 114.75 3wrp s MET 66 Ca -0.05 -0.08 -0.12 0.00 -1.71 0.00 0.00 55.69 53.73 3wrp s MET 66 Cb 0.07 -2.95 -0.06 0.00 2.01 0.00 0.00 34.83 33.90 3wrp s MET 66 CO 0.88 0.54 0.86 -1.54 -0.01 0.00 0.00 175.02 175.75 3wrp s SER 67 N -2.15 6.49 0.27 3.03 1.04 -1.26 -4.81 113.70 116.30 3wrp s SER 67 Ca 0.36 1.27 -0.01 0.00 0.48 0.00 0.00 55.95 58.04 3wrp s SER 67 Cb -0.13 -2.38 0.59 0.00 0.10 0.00 0.00 66.02 64.20 3wrp s SER 67 CO 0.22 -0.52 1.68 -0.61 0.98 0.00 0.00 173.24 174.98 3wrp h GLN 68 N 0.87 0.28 -0.04 4.02 4.15 -1.99 0.80 115.11 123.20 3wrp h GLN 68 Ca -0.47 -0.02 -0.19 0.00 0.77 0.00 0.00 58.65 58.74 3wrp h GLN 68 Cb 1.19 -0.06 -0.01 0.00 0.21 0.00 0.00 27.48 28.81 3wrp h GLN 68 CO 0.63 0.19 -0.80 0.00 -1.93 0.00 0.00 178.83 176.91 3wrp h ARG 69 N 0.29 0.33 -0.62 1.69 3.08 -2.00 -1.95 114.38 115.19 3wrp h ARG 69 Ca 0.49 -0.30 -0.03 0.00 0.07 0.00 0.00 59.98 60.20 3wrp h ARG 69 Cb 0.90 0.07 -0.03 0.00 0.08 0.00 0.00 29.97 31.00 3wrp h ARG 69 CO -0.56 0.97 0.26 0.93 -1.07 0.00 0.00 179.97 180.50 3wrp h GLU 70 N 0.21 0.90 -0.71 0.04 5.08 -1.40 -2.24 114.58 116.46 3wrp h GLU 70 Ca -0.04 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.17 3wrp h GLU 70 Cb 1.39 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 30.45 3wrp h GLU 70 CO 0.13 0.73 0.39 -0.07 -1.00 0.00 0.00 179.01 179.19 3wrp h LEU 71 N 0.89 0.88 -0.28 1.33 4.07 -0.21 0.94 115.31 122.93 3wrp h LEU 71 Ca 0.21 -0.07 -0.16 0.00 0.08 0.00 0.00 57.88 57.95 3wrp h LEU 71 Cb 0.16 -0.22 -0.00 0.00 1.08 0.00 0.00 40.66 41.67 3wrp h LEU 71 CO -0.02 0.71 -0.44 0.50 -1.08 0.00 0.00 178.44 178.11 3wrp h LYS 72 N 0.99 0.79 0.12 1.13 3.64 -1.04 -2.62 116.57 119.58 3wrp h LYS 72 Ca 0.25 -0.48 -0.01 0.00 -1.27 0.00 0.00 60.65 59.15 3wrp h LYS 72 Cb 0.03 0.05 0.00 0.00 -0.41 0.00 0.00 32.23 31.90 3wrp h LYS 72 CO -0.04 1.11 -0.06 -0.97 -2.27 0.00 0.00 179.45 177.22 3wrp h ASN 73 N 0.54 -0.14 1.71 4.20 -0.73 -0.69 0.39 115.58 120.86 3wrp h ASN 73 Ca 0.02 -0.33 -0.04 0.00 1.87 0.00 0.00 56.30 57.82 3wrp h ASN 73 Cb 1.04 0.04 -0.01 0.00 0.27 0.00 0.00 38.32 39.66 3wrp h ASN 73 CO 0.10 0.28 -0.29 -0.33 -0.37 0.00 0.00 177.43 176.82 3wrp h GLU 74 N -0.59 0.00 0.00 6.67 4.39 0.75 -3.35 114.58 122.45 3wrp h GLU 74 Ca -0.02 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.62 3wrp h GLU 74 Cb 0.46 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.10 3wrp h GLU 74 CO 0.03 0.17 -1.69 1.28 -1.16 0.00 0.00 179.01 177.63 3wrp n LEU 75 N -3.10 0.00 -0.58 1.33 4.32 -0.99 -5.00 117.00 112.98 3wrp n LEU 75 Ca 0.03 0.00 -0.06 0.00 -0.02 0.00 0.00 56.01 55.96 3wrp n LEU 75 Cb 0.61 0.09 -0.01 0.00 -1.62 0.00 0.00 43.42 42.48 3wrp n LEU 75 CO 0.37 0.09 -0.07 0.61 -1.22 0.00 0.00 177.39 177.17 3wrp n GLY 76 N 1.87 0.46 3.76 -0.72 0.00 0.13 -5.02 105.19 105.67 3wrp n GLY 76 Ca -0.08 -0.70 -0.36 0.00 0.00 0.00 0.00 46.02 44.88 3wrp n GLY 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3wrp s ALA 77 N -2.27 3.71 0.49 4.61 0.00 -1.23 -5.03 121.76 122.04 3wrp s ALA 77 Ca 0.00 -0.68 -0.23 0.00 0.00 0.00 0.00 51.96 51.05 3wrp s ALA 77 Cb 0.00 -2.07 -0.08 0.00 0.00 0.00 0.00 23.12 20.98 3wrp s ALA 77 CO 0.00 0.31 1.22 0.41 0.00 0.00 0.00 175.76 177.70 3wrp n GLY 78 N 3.02 0.39 0.27 0.00 0.00 -1.26 -4.38 105.19 103.24 3wrp n GLY 78 Ca -0.17 0.08 0.05 0.00 0.00 0.00 0.00 46.02 45.98 3wrp n GLY 78 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3wrp h ILE 79 N 1.57 0.60 -0.07 -0.61 1.08 -1.97 -1.58 117.51 116.53 3wrp h ILE 79 Ca -0.49 -0.13 0.02 0.00 -0.39 0.00 0.00 64.86 63.87 3wrp h ILE 79 Cb 1.31 0.20 -0.00 0.00 -3.07 0.00 0.00 36.82 35.26 3wrp h ILE 79 CO 0.57 0.07 0.05 0.00 -0.69 0.00 0.00 178.15 178.15 3wrp h ALA 80 N 1.57 2.04 -0.09 1.87 0.00 -1.99 -1.02 119.26 121.63 3wrp h ALA 80 Ca 0.41 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 55.19 3wrp h ALA 80 Cb 0.66 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 3wrp h ALA 80 CO -0.44 -0.05 -0.53 1.15 0.00 0.00 0.00 179.25 179.37 3wrp h THR 81 N 0.02 1.36 -0.04 0.00 2.02 -1.66 -2.55 112.91 112.06 3wrp h THR 81 Ca 0.03 -1.81 -0.11 0.00 0.77 0.00 0.00 66.41 65.28 3wrp h THR 81 Cb 0.10 1.88 0.01 0.00 -1.74 0.00 0.00 68.15 68.39 3wrp h THR 81 CO -0.00 0.54 -0.42 0.40 0.37 0.00 0.00 175.52 176.40 3wrp h ILE 82 N 0.20 1.44 -0.48 3.11 2.04 -1.11 0.32 117.51 123.03 3wrp h ILE 82 Ca 0.00 -1.90 -0.03 0.00 1.00 0.00 0.00 64.86 63.93 3wrp h ILE 82 Cb 1.00 2.50 -0.02 0.00 -0.74 0.00 0.00 36.82 39.56 3wrp h ILE 82 CO 0.08 0.55 0.17 0.74 0.00 0.00 0.00 178.15 179.69 3wrp h THR 83 N -0.18 1.22 -0.22 -0.27 2.02 -1.28 0.61 112.91 114.81 3wrp h THR 83 Ca -0.04 -0.70 -0.15 0.00 0.77 0.00 0.00 66.41 66.29 3wrp h THR 83 Cb 1.11 0.77 -0.01 0.00 -1.74 0.00 0.00 68.15 68.29 3wrp h THR 83 CO 0.08 0.26 -0.48 -0.09 0.37 0.00 0.00 175.52 175.67 3wrp h ARG 84 N 0.64 0.59 -0.18 6.66 1.12 -1.52 0.15 114.38 121.85 3wrp h ARG 84 Ca 0.16 -0.34 -0.10 0.00 -1.11 0.00 0.00 59.98 58.59 3wrp h ARG 84 Cb 0.23 0.02 -0.01 0.00 -0.01 0.00 0.00 29.97 30.20 3wrp h ARG 84 CO -0.01 0.94 -0.33 0.78 -3.11 0.00 0.00 179.97 178.24 3wrp h GLY 85 N 1.03 0.40 0.64 2.80 0.00 0.07 0.59 103.07 108.60 3wrp h GLY 85 Ca 0.02 -0.35 -0.00 0.00 0.00 0.00 0.00 47.33 47.01 3wrp h GLY 85 CO 0.09 0.32 -0.00 0.23 0.00 0.00 0.00 176.54 177.18 3wrp h SER 86 N 0.32 0.01 -0.72 0.19 0.87 0.59 -2.77 113.55 112.04 3wrp h SER 86 Ca 0.04 -0.36 -0.01 0.00 -1.23 0.00 0.00 61.79 60.23 3wrp h SER 86 Cb 0.74 -0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.66 3wrp h SER 86 CO 0.06 0.37 0.42 0.78 -0.53 0.00 0.00 176.83 177.93 3wrp h ASN 87 N -0.35 0.87 0.58 6.23 -0.26 -0.06 -3.06 115.58 119.54 3wrp h ASN 87 Ca 0.00 -0.07 -0.12 0.00 -0.56 0.00 0.00 56.30 55.55 3wrp h ASN 87 Cb 0.36 -0.22 -0.02 0.00 -1.06 0.00 0.00 38.32 37.39 3wrp h ASN 87 CO 0.00 0.69 -0.56 0.77 -1.06 0.00 0.00 177.43 177.27 3wrp h SER 88 N 0.98 0.00 -0.29 5.81 4.64 -0.92 -2.78 113.55 120.99 3wrp h SER 88 Ca 0.26 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 61.44 3wrp h SER 88 Cb -0.01 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.07 3wrp h SER 88 CO -0.05 0.56 -0.30 0.25 -0.87 0.00 0.00 176.83 176.43 3wrp h LEU 89 N 0.00 0.84 -0.74 5.97 5.85 -1.44 -1.24 115.31 124.56 3wrp h LEU 89 Ca -0.01 -0.34 -0.10 0.00 0.84 0.00 0.00 57.88 58.27 3wrp h LEU 89 Cb 1.01 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.78 3wrp h LEU 89 CO 0.07 1.08 -0.08 0.07 -0.34 0.00 0.00 178.44 179.25 3wrp h LYS 90 N 0.69 0.88 0.00 1.25 2.10 -1.43 -2.26 116.57 117.80 3wrp h LYS 90 Ca 0.08 -0.29 0.00 0.00 -2.00 0.00 0.00 60.65 58.44 3wrp h LYS 90 Cb 0.85 -0.07 0.00 0.00 -0.90 0.00 0.00 32.23 32.10 3wrp h LYS 90 CO 0.07 0.93 0.00 0.00 -2.00 0.00 0.00 179.45 178.45 3wrp n ALA 91 N -2.49 1.97 -1.77 0.07 0.00 -1.06 -4.81 120.51 112.43 3wrp n ALA 91 Ca 0.02 -0.07 -0.40 0.00 0.00 0.00 0.00 53.44 52.99 3wrp n ALA 91 Cb 0.36 -1.35 -0.03 0.00 0.00 0.00 0.00 19.45 18.44 3wrp n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3wrp s ALA 92 N -3.00 3.42 0.36 0.00 0.00 -0.49 -4.97 121.76 117.08 3wrp s ALA 92 Ca 0.10 1.11 -0.28 0.00 0.00 0.00 0.00 51.96 52.89 3wrp s ALA 92 Cb 0.14 -3.42 -0.11 0.00 0.00 0.00 0.00 23.12 19.73 3wrp s ALA 92 CO 0.39 -0.49 1.51 -1.25 0.00 0.00 0.00 175.76 175.92 3wrp s PRO 93 N -1.77 4.10 0.35 0.00 0.04 -1.26 -4.87 135.00 131.60 3wrp s PRO 93 Ca 0.49 2.58 0.14 0.00 0.04 0.00 0.00 61.00 64.25 3wrp s PRO 93 Cb -0.36 -2.97 1.00 0.00 0.04 0.00 0.00 34.50 32.20 3wrp s PRO 93 CO 0.47 -0.56 1.73 -0.24 0.04 0.00 0.00 177.00 178.45 3wrp h VAL 94 N 3.05 0.50 -0.37 -0.36 3.04 -1.95 0.37 116.25 120.53 3wrp h VAL 94 Ca -0.50 -0.16 -0.02 0.00 -1.01 0.00 0.00 66.70 65.01 3wrp h VAL 94 Cb 1.24 -0.02 -0.02 0.00 -2.01 0.00 0.00 31.29 30.48 3wrp h VAL 94 CO 0.67 0.09 0.15 -0.08 -1.01 0.00 0.00 177.57 177.38 3wrp h GLU 95 N 0.48 0.51 0.04 4.17 4.81 -2.00 -1.59 114.58 121.01 3wrp h GLU 95 Ca 0.64 -0.06 -0.00 0.00 -0.13 0.00 0.00 59.36 59.81 3wrp h GLU 95 Cb 1.41 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 30.69 3wrp h GLU 95 CO -0.42 0.43 -0.02 1.25 -0.73 0.00 0.00 179.01 179.52 3wrp h LEU 96 N 0.51 -0.05 -0.70 1.64 5.85 -1.30 -2.89 115.31 118.37 3wrp h LEU 96 Ca 0.13 -0.56 0.15 0.00 0.84 0.00 0.00 57.88 58.43 3wrp h LEU 96 Cb 0.10 0.01 -0.11 0.00 0.37 0.00 0.00 40.66 41.04 3wrp h LEU 96 CO -0.01 0.57 0.11 0.03 -0.34 0.00 0.00 178.44 178.80 3wrp h ARG 97 N -0.70 0.21 -0.14 1.25 3.08 -1.31 0.25 114.38 117.01 3wrp h ARG 97 Ca -0.01 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.03 3wrp h ARG 97 Cb 0.61 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.61 3wrp h ARG 97 CO 0.01 0.14 0.09 1.96 -1.07 0.00 0.00 179.97 181.10 3wrp h GLN 98 N 0.21 0.19 -0.05 0.04 4.20 -1.37 -2.14 115.11 116.20 3wrp h GLN 98 Ca 0.38 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 59.08 3wrp h GLN 98 Cb 0.64 -0.04 -0.00 0.00 0.30 0.00 0.00 27.48 28.38 3wrp h GLN 98 CO -0.52 0.15 0.03 2.35 -0.67 0.00 0.00 178.83 180.17 3wrp h TRP 99 N 0.18 0.06 -0.72 2.96 7.01 -1.03 -2.39 115.95 122.01 3wrp h TRP 99 Ca 0.05 0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.06 3wrp h TRP 99 Cb 0.00 -0.02 -0.04 0.00 -2.10 0.00 0.00 29.16 27.01 3wrp h TRP 99 CO -0.06 0.04 0.46 -0.07 -2.79 0.00 0.00 178.44 176.02 3wrp h LEU 100 N 0.06 0.84 -0.62 0.65 3.38 -0.53 0.14 115.31 119.23 3wrp h LEU 100 Ca 0.02 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 3wrp h LEU 100 Cb -0.00 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.51 3wrp h LEU 100 CO -0.00 0.63 0.34 -0.33 0.09 0.00 0.00 178.44 179.17 3wrp h GLU 101 N 0.98 0.86 0.30 1.13 5.08 -1.24 -0.39 114.58 121.30 3wrp h GLU 101 Ca 0.26 -0.10 -0.01 0.00 -1.00 0.00 0.00 59.36 58.52 3wrp h GLU 101 Cb -0.08 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 28.99 3wrp h GLU 101 CO -0.05 0.64 -0.20 1.49 -1.00 0.00 0.00 179.01 179.89 3wrp h GLU 102 N 0.84 -0.48 0.00 2.33 4.57 -0.91 -0.22 114.58 120.71 3wrp h GLU 102 Ca 0.22 0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.42 3wrp h GLU 102 Cb 0.03 0.11 -0.00 0.00 -0.16 0.00 0.00 28.75 28.73 3wrp h GLU 102 CO -0.04 -0.32 -0.04 0.28 -1.18 0.00 0.00 179.01 177.71 3wrp h VAL 103 N -0.50 1.10 0.00 0.32 2.07 -1.04 -1.74 116.25 116.47 3wrp h VAL 103 Ca -0.03 -1.84 -0.01 0.00 0.82 0.00 0.00 66.70 65.64 3wrp h VAL 103 Cb 0.42 2.10 -0.00 0.00 -1.52 0.00 0.00 31.29 32.29 3wrp h VAL 103 CO 0.01 0.37 -0.05 -0.07 0.02 0.00 0.00 177.57 177.86 3wrp h LEU 104 N -1.00 0.00 -5.66 2.57 3.38 -1.17 -0.51 115.31 112.92 3wrp h LEU 104 Ca -0.01 0.00 -0.40 0.00 0.09 0.00 0.00 57.88 57.56 3wrp h LEU 104 Cb 0.64 0.00 -0.31 0.00 0.09 0.00 0.00 40.66 41.08 3wrp h LEU 104 CO -0.01 0.05 -0.94 0.00 0.09 0.00 0.00 178.44 177.63 3wrp n LEU 105 N -3.12 -0.30 0.00 1.67 -0.00 -0.12 -4.62 117.00 110.51 3wrp n LEU 105 Ca 0.03 -4.54 0.00 0.00 -0.00 0.00 0.00 56.01 51.50 3wrp n LEU 105 Cb 0.48 0.79 0.00 0.00 -0.00 0.00 0.00 43.42 44.68 3wrp n LEU 105 CO 0.32 2.20 0.00 0.29 -0.00 0.00 0.00 177.39 180.21 3wrp n LYS 106 N 0.41 0.00 -0.76 1.47 5.02 -1.06 -4.16 118.16 119.08 3wrp n LYS 106 Ca 0.18 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.47 3wrp n LYS 106 Cb 0.66 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.67 3wrp n LYS 106 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 3wrp n SER 107 N 0.00 0.00 0.00 4.39 7.64 -0.22 -4.84 113.62 120.59 3wrp n SER 107 Ca 0.00 0.02 0.00 0.00 1.01 0.00 0.00 58.87 59.90 3wrp n SER 107 Cb 0.00 -1.12 0.00 0.00 -1.01 0.00 0.00 64.21 62.08 3wrp n SER 107 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36