#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h4s n THR 20 N 0.00 0.00 -0.07 2.62 -2.24 -1.26 -4.84 114.28 108.49 3h4s n THR 20 Ca 0.00 -0.31 -0.05 0.00 -2.27 0.00 0.00 64.05 61.42 3h4s n THR 20 Cb 0.00 0.98 -0.02 0.00 -2.10 0.00 0.00 70.33 69.18 3h4s n THR 20 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 3h4s h LYS 21 N 0.00 0.00 -3.22 -0.78 3.64 -1.87 -3.31 116.57 111.03 3h4s h LYS 21 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 3h4s h LYS 21 Cb 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 3h4s h LYS 21 CO 0.00 0.13 0.05 0.66 -2.27 0.00 0.00 179.45 178.02 3h4s n TYR 22 N -4.66 0.00 0.00 1.91 4.01 -1.26 -4.44 117.16 112.72 3h4s n TYR 22 Ca -0.07 -0.01 0.00 0.00 -0.16 0.00 0.00 57.90 57.66 3h4s n TYR 22 Cb 0.22 -0.19 0.00 0.00 -0.31 0.00 0.00 39.34 39.06 3h4s n TYR 22 CO 0.00 0.00 0.00 -3.47 -0.46 0.00 0.00 176.86 172.93 3h4s n ASP 34 N 1.85 0.00 -0.15 7.72 2.03 -1.26 -4.96 116.55 121.78 3h4s n ASP 34 Ca 0.00 0.00 -0.09 0.00 0.52 0.00 0.00 54.79 55.22 3h4s n ASP 34 Cb 0.00 0.00 0.05 0.00 -0.72 0.00 0.00 41.12 40.45 3h4s n ASP 34 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 3h4s h VAL 35 N 0.00 1.27 0.00 5.18 2.07 -2.05 -1.56 116.25 121.15 3h4s h VAL 35 Ca 0.00 -1.29 0.00 0.00 0.82 0.00 0.00 66.70 66.23 3h4s h VAL 35 Cb 0.00 1.05 0.00 0.00 -1.52 0.00 0.00 31.29 30.82 3h4s h VAL 35 CO 0.00 0.45 -0.24 -1.84 0.02 0.00 0.00 177.57 175.96 3h4s n GLU 36 N -4.13 0.24 0.08 1.57 0.28 -1.26 -1.91 120.64 115.50 3h4s n GLU 36 Ca 0.01 0.15 -0.01 0.00 -0.16 0.00 0.00 57.16 57.15 3h4s n GLU 36 Cb 0.41 -1.73 -0.05 0.00 1.43 0.00 0.00 31.44 31.50 3h4s n GLU 36 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 3h4s h GLU 37 N 0.00 0.00 -0.06 3.44 4.81 -1.92 -1.72 114.58 119.13 3h4s h GLU 37 Ca 0.00 0.00 -0.22 0.00 -0.13 0.00 0.00 59.36 59.01 3h4s h GLU 37 Cb 0.72 0.00 0.01 0.00 0.63 0.00 0.00 28.75 30.11 3h4s h GLU 37 CO 0.00 0.52 -0.80 0.35 -0.73 0.00 0.00 179.01 178.34 3h4s h PHE 38 N 0.00 0.93 -0.49 0.92 3.57 -1.21 -2.21 116.94 118.45 3h4s h PHE 38 Ca -0.08 -0.46 -0.02 0.00 3.53 0.00 0.00 57.97 60.94 3h4s h PHE 38 Cb 1.57 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 40.16 3h4s h PHE 38 CO 0.00 1.29 0.22 0.28 -2.23 0.00 0.00 178.31 177.86 3h4s h VAL 39 N 0.31 1.17 -0.17 1.41 2.07 -1.39 0.41 116.25 120.06 3h4s h VAL 39 Ca -0.08 -0.51 -0.11 0.00 0.82 0.00 0.00 66.70 66.82 3h4s h VAL 39 Cb 1.46 0.57 -0.01 0.00 -1.52 0.00 0.00 31.29 31.78 3h4s h VAL 39 CO 0.16 0.20 -0.36 -1.28 0.02 0.00 0.00 177.57 176.32 3h4s h SER 40 N 0.69 0.38 -0.02 0.57 0.87 -1.18 -1.31 113.55 113.54 3h4s h SER 40 Ca 0.17 -0.15 -0.21 0.00 -1.23 0.00 0.00 61.79 60.37 3h4s h SER 40 Cb 0.10 -0.10 0.02 0.00 -0.44 0.00 0.00 62.40 61.97 3h4s h SER 40 CO -0.02 0.71 -0.81 -0.08 -0.53 0.00 0.00 176.83 176.10 3h4s h GLU 41 N 0.31 0.58 -0.90 2.24 4.81 -0.50 -3.24 114.58 117.88 3h4s h GLU 41 Ca 0.04 -0.60 -0.01 0.00 -0.13 0.00 0.00 59.36 58.66 3h4s h GLU 41 Cb 0.78 0.16 -0.04 0.00 0.63 0.00 0.00 28.75 30.28 3h4s h GLU 41 CO 0.06 1.21 0.52 -0.07 -0.73 0.00 0.00 179.01 180.01 3h4s h LEU 42 N 0.19 1.10 -2.27 1.64 3.38 -0.16 -1.48 115.31 117.72 3h4s h LEU 42 Ca -0.09 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.79 3h4s h LEU 42 Cb 1.48 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 41.95 3h4s h LEU 42 CO 0.16 0.86 -0.05 0.00 0.09 0.00 0.00 178.44 179.50 3h4s h LYS 44 N 0.00 0.50 -0.27 0.00 1.57 -1.31 -2.99 116.57 114.08 3h4s h LYS 44 Ca -0.00 -0.53 -0.12 0.00 -1.87 0.00 0.00 60.65 58.13 3h4s h LYS 44 Cb 0.13 0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 3h4s h LYS 44 CO 0.01 1.17 -0.33 0.78 -0.57 0.00 0.00 179.45 180.50 3h4s h GLY 45 N 0.98 0.62 0.45 3.86 0.00 -0.82 -2.99 103.07 105.18 3h4s h GLY 45 Ca -0.09 -0.57 0.06 0.00 0.00 0.00 0.00 47.33 46.73 3h4s h GLY 45 CO 0.17 0.52 0.00 -2.75 0.00 0.00 0.00 176.54 174.48 3h4s h PHE 46 N 0.49 -0.02 0.00 5.60 3.57 -0.85 -0.67 116.94 125.06 3h4s h PHE 46 Ca 0.06 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.56 3h4s h PHE 46 Cb 0.81 0.06 -0.00 0.00 2.79 0.00 0.00 35.95 39.61 3h4s h PHE 46 CO 0.03 -0.06 -0.08 0.77 -2.23 0.00 0.00 178.31 176.74 3h4s h SER 47 N 0.10 0.00 -0.12 0.41 0.02 -1.38 0.28 113.55 112.86 3h4s h SER 47 Ca 0.17 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 61.04 3h4s h SER 47 Cb 0.23 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.77 3h4s h SER 47 CO -0.28 0.08 -0.24 0.25 -1.14 0.00 0.00 176.83 175.50 3h4s h LEU 48 N 0.00 0.41 0.00 5.07 6.46 -1.07 -3.29 115.31 122.88 3h4s h LEU 48 Ca -0.00 -0.56 0.00 0.00 -0.12 0.00 0.00 57.88 57.20 3h4s h LEU 48 Cb 0.20 -0.12 0.00 0.00 -0.73 0.00 0.00 40.66 40.01 3h4s h LEU 48 CO 0.01 0.89 -0.47 0.18 -0.62 0.00 0.00 178.44 178.44 3h4s n LEU 49 N -4.48 0.59 -4.78 2.25 4.77 -0.90 -4.81 117.00 109.65 3h4s n LEU 49 Ca -0.07 0.24 -0.36 0.00 -0.03 0.00 0.00 56.01 55.78 3h4s n LEU 49 Cb 0.44 -0.25 -0.02 0.00 -2.33 0.00 0.00 43.42 41.26 3h4s n LEU 49 CO 0.41 -0.02 0.79 0.00 -1.33 0.00 0.00 177.39 177.24 3h4s s ALA 50 N -3.10 2.96 -0.27 -1.18 0.00 0.06 -3.54 121.76 116.69 3h4s s ALA 50 Ca 0.09 0.83 -0.29 0.00 0.00 0.00 0.00 51.96 52.59 3h4s s ALA 50 Cb 0.15 -3.34 -0.01 0.00 0.00 0.00 0.00 23.12 19.92 3h4s s ALA 50 CO 0.68 -0.52 1.50 0.34 0.00 0.00 0.00 175.76 177.76 3h4s s ASP 51 N -1.51 6.45 0.47 0.00 -1.08 0.28 -4.87 116.67 116.40 3h4s s ASP 51 Ca 0.63 1.40 0.22 0.00 -0.52 0.00 0.00 52.55 54.29 3h4s s ASP 51 Cb -0.25 -2.54 1.22 0.00 -1.46 0.00 0.00 42.92 39.90 3h4s s ASP 51 CO 0.31 -1.23 1.65 1.55 0.52 0.00 0.00 175.17 177.96 3h4s h PRO 52 N 10.33 0.00 0.00 4.34 0.13 -1.92 0.55 132.00 145.43 3h4s h PRO 52 Ca -0.31 0.00 -0.41 0.00 -0.87 0.00 0.00 66.00 64.41 3h4s h PRO 52 Cb 1.13 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.19 3h4s h PRO 52 CO 1.02 0.00 -2.49 -1.91 -0.23 0.00 0.00 178.00 174.39 3h4s n GLU 53 N -2.44 0.63 0.20 0.86 2.13 -1.26 -4.39 120.64 116.36 3h4s n GLU 53 Ca -0.01 0.19 0.10 0.00 0.66 0.00 0.00 57.16 58.09 3h4s n GLU 53 Cb 0.28 -1.52 0.13 0.00 0.27 0.00 0.00 31.44 30.60 3h4s n GLU 53 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3h4s h ARG 54 N -0.30 0.00 -3.29 5.31 2.47 -1.89 -3.47 114.38 113.21 3h4s h ARG 54 Ca -0.61 0.00 -0.40 0.00 -1.26 0.00 0.00 59.98 57.71 3h4s h ARG 54 Cb 1.82 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 30.14 3h4s h ARG 54 CO -0.19 0.11 -0.54 0.72 0.56 0.00 0.00 179.97 180.63 3h4s n HIS 55 N -3.10 -1.23 -4.02 3.04 8.25 0.19 -4.98 115.22 113.37 3h4s n HIS 55 Ca 0.03 0.15 -0.08 0.00 -0.26 0.00 0.00 57.72 57.56 3h4s n HIS 55 Cb 0.58 -4.02 -0.11 0.00 1.12 0.00 0.00 29.99 27.56 3h4s n HIS 55 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3h4s s LEU 56 N -5.98 2.31 -0.31 2.41 1.43 -1.23 -4.83 118.68 112.48 3h4s s LEU 56 Ca 0.08 -0.68 -0.21 0.00 -1.03 0.00 0.00 54.13 52.29 3h4s s LEU 56 Cb -0.04 0.16 -0.00 0.00 0.03 0.00 0.00 46.19 46.34 3h4s s LEU 56 CO 0.10 -0.42 0.69 -0.63 0.23 0.00 0.00 176.35 176.32 3h4s s ILE 57 N -2.39 4.88 0.51 -0.59 1.01 0.12 -0.56 121.20 124.18 3h4s s ILE 57 Ca -0.07 0.95 0.07 0.00 0.00 0.00 0.00 60.65 61.59 3h4s s ILE 57 Cb -0.03 -4.06 0.03 0.00 0.01 0.00 0.00 42.46 38.41 3h4s s ILE 57 CO -0.04 -0.20 0.46 0.42 0.00 0.00 0.00 174.94 175.58 3h4s s THR 58 N 2.75 2.05 0.08 2.92 -4.23 -1.26 -0.03 115.64 117.91 3h4s s THR 58 Ca 0.28 -1.36 -0.25 0.00 -1.18 0.00 0.00 61.69 59.18 3h4s s THR 58 Cb -0.15 -2.41 -0.16 0.00 1.34 0.00 0.00 72.50 71.13 3h4s s THR 58 CO 0.12 0.00 1.68 0.00 -0.54 0.00 0.00 174.62 175.88 3h4s h ALA 59 N 0.74 -0.15 0.00 3.99 0.00 -1.85 0.04 119.26 122.03 3h4s h ALA 59 Ca -0.37 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.39 3h4s h ALA 59 Cb 1.29 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.12 3h4s h ALA 59 CO 0.54 -0.56 -0.49 0.93 0.00 0.00 0.00 179.25 179.67 3h4s h GLU 60 N -0.19 0.00 0.01 0.00 5.08 -1.95 -1.66 114.58 115.87 3h4s h GLU 60 Ca -0.01 0.00 -0.21 0.00 -1.00 0.00 0.00 59.36 58.14 3h4s h GLU 60 Cb 0.15 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.42 3h4s h GLU 60 CO 0.02 0.49 -0.83 0.66 -1.00 0.00 0.00 179.01 178.36 3h4s h SER 61 N 0.00 0.71 -0.67 1.42 4.64 -1.83 -0.50 113.55 117.32 3h4s h SER 61 Ca -0.00 -0.76 0.05 0.00 -0.47 0.00 0.00 61.79 60.61 3h4s h SER 61 Cb 0.90 -0.22 -0.05 0.00 -0.31 0.00 0.00 62.40 62.72 3h4s h SER 61 CO 0.06 1.38 0.38 0.25 -0.87 0.00 0.00 176.83 178.03 3h4s h LEU 62 N 0.12 0.57 -0.44 5.97 5.85 -0.90 0.82 115.31 127.29 3h4s h LEU 62 Ca -0.11 0.03 -0.11 0.00 0.84 0.00 0.00 57.88 58.53 3h4s h LEU 62 Cb 1.51 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 42.44 3h4s h LEU 62 CO 0.16 0.37 -0.15 -0.09 -0.34 0.00 0.00 178.44 178.40 3h4s h ARG 63 N 0.71 0.88 0.36 1.25 2.43 -1.26 -2.01 114.38 116.75 3h4s h ARG 63 Ca 0.29 -0.36 -0.02 0.00 -0.81 0.00 0.00 59.98 59.09 3h4s h ARG 63 Cb 0.16 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 29.67 3h4s h ARG 63 CO -0.17 1.00 -0.18 -0.09 -1.51 0.00 0.00 179.97 179.03 3h4s h ARG 64 N 0.72 -0.47 0.00 0.20 2.43 -0.80 -3.29 114.38 113.16 3h4s h ARG 64 Ca 0.11 0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.31 3h4s h ARG 64 Cb 0.70 0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.36 3h4s h ARG 64 CO 0.05 -0.16 0.00 0.09 -1.51 0.00 0.00 179.97 178.45 3h4s n ASN 65 N -5.14 0.00 0.03 -3.80 3.02 0.26 -3.41 115.26 106.22 3h4s n ASN 65 Ca -0.09 0.45 0.00 0.00 -0.03 0.00 0.00 54.58 54.91 3h4s n ASN 65 Cb 0.28 -0.48 0.31 0.00 -0.61 0.00 0.00 39.78 39.28 3h4s n ASN 65 CO 0.00 0.00 0.00 0.77 -2.62 0.00 0.00 177.26 175.41 3h4s h SER 66 N 0.00 0.42 0.03 6.41 4.64 -1.43 -3.04 113.55 120.57 3h4s h SER 66 Ca 0.00 -0.09 0.00 0.00 -0.47 0.00 0.00 61.79 61.23 3h4s h SER 66 Cb 0.28 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 62.26 3h4s h SER 66 CO 0.00 0.53 0.00 1.23 -0.87 0.00 0.00 176.83 177.72 3h4s h GLY 67 N 0.83 0.00 1.79 -0.77 0.00 -1.59 -1.48 103.07 101.85 3h4s h GLY 67 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.42 3h4s h GLY 67 CO 0.02 0.00 -0.15 0.29 0.00 0.00 0.00 176.54 176.70 3h4s n ILE 68 N -2.68 0.50 1.42 2.60 -5.35 -1.15 -2.29 119.36 112.41 3h4s n ILE 68 Ca -0.02 -0.26 0.14 0.00 -0.27 0.00 0.00 62.75 62.34 3h4s n ILE 68 Cb 0.06 -0.46 0.60 0.00 -1.74 0.00 0.00 39.64 38.10 3h4s n ILE 68 CO 0.00 0.00 0.00 0.18 -1.76 0.00 0.00 176.55 174.97 3h4s n LEU 69 N -2.17 0.55 0.00 7.28 4.32 -0.56 -4.88 117.00 121.53 3h4s n LEU 69 Ca 0.05 -0.04 0.00 0.00 -0.02 0.00 0.00 56.01 56.00 3h4s n LEU 69 Cb 0.43 -0.16 0.00 0.00 -1.62 0.00 0.00 43.42 42.07 3h4s n LEU 69 CO 0.32 0.10 0.00 0.61 -1.22 0.00 0.00 177.39 177.20 3h4s n GLY 70 N 1.27 0.81 3.66 -0.72 0.00 -0.97 -5.06 105.19 104.17 3h4s n GLY 70 Ca 0.15 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.77 3h4s n GLY 70 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3h4s s ILE 71 N -2.11 5.07 0.37 -0.61 1.01 -1.22 -5.02 121.20 118.68 3h4s s ILE 71 Ca 0.00 1.04 0.08 0.00 0.00 0.00 0.00 60.65 61.77 3h4s s ILE 71 Cb 0.00 -3.88 -0.07 0.00 0.01 0.00 0.00 42.46 38.52 3h4s s ILE 71 CO 0.00 0.15 -0.05 -1.61 0.00 0.00 0.00 174.94 173.43 3h4s s GLU 72 N 1.77 1.86 -1.23 2.79 2.02 -1.26 -3.51 118.70 121.13 3h4s s GLU 72 Ca 0.26 -2.00 0.00 0.00 0.02 0.00 0.00 54.97 53.25 3h4s s GLU 72 Cb -0.16 -1.63 0.00 0.00 0.10 0.00 0.00 34.13 32.45 3h4s s GLU 72 CO 0.10 0.05 0.00 0.41 0.02 0.00 0.00 175.26 175.84 3h4s n GLY 73 N -0.85 0.61 3.67 -1.39 0.00 -1.26 -5.00 105.19 100.98 3h4s n GLY 73 Ca -0.05 -0.39 -0.42 0.00 0.00 0.00 0.00 46.02 45.16 3h4s n GLY 73 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 3h4s s MET 74 N -3.85 4.31 0.61 1.61 0.00 -1.26 -5.04 119.30 115.68 3h4s s MET 74 Ca 0.00 1.11 -0.05 0.00 0.00 0.00 0.00 55.69 56.75 3h4s s MET 74 Cb 0.00 -3.58 0.02 0.00 0.00 0.00 0.00 34.83 31.27 3h4s s MET 74 CO 0.00 -0.37 0.91 -1.54 0.00 0.00 0.00 175.02 174.02 3h4s s SER 75 N 1.16 5.40 0.42 1.11 1.04 -1.26 -4.91 113.70 116.66 3h4s s SER 75 Ca 0.40 0.59 0.17 0.00 0.48 0.00 0.00 55.95 57.59 3h4s s SER 75 Cb -0.17 -1.51 0.94 0.00 0.10 0.00 0.00 66.02 65.39 3h4s s SER 75 CO 0.12 -1.18 1.91 0.11 0.98 0.00 0.00 173.24 175.19 3h4s h LYS 76 N -0.23 0.00 0.00 4.02 1.57 -1.96 -0.60 116.57 119.37 3h4s h LYS 76 Ca -0.45 0.00 -0.11 0.00 -1.87 0.00 0.00 60.65 58.22 3h4s h LYS 76 Cb 1.27 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.57 3h4s h LYS 76 CO 0.60 0.27 -0.54 0.93 -0.57 0.00 0.00 179.45 180.14 3h4s h GLU 77 N 0.00 0.00 0.15 3.15 3.07 -1.98 -1.58 114.58 117.40 3h4s h GLU 77 Ca -0.00 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.85 3h4s h GLU 77 Cb 0.54 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.45 3h4s h GLU 77 CO 0.04 0.54 -0.07 -0.44 -1.40 0.00 0.00 179.01 177.67 3h4s h ASP 78 N 0.00 -0.18 -0.41 1.42 3.32 -1.61 -1.57 116.42 117.40 3h4s h ASP 78 Ca -0.01 -0.37 0.08 0.00 0.02 0.00 0.00 57.03 56.76 3h4s h ASP 78 Cb 1.25 0.05 -0.08 0.00 0.22 0.00 0.00 39.33 40.76 3h4s h ASP 78 CO 0.07 0.37 -0.13 0.00 -1.72 0.00 0.00 179.24 177.83 3h4s h ALA 79 N -0.24 0.22 -0.63 3.45 0.00 -1.15 0.40 119.26 121.31 3h4s h ALA 79 Ca -0.02 0.15 0.04 0.00 0.00 0.00 0.00 54.91 55.08 3h4s h ALA 79 Cb 0.53 0.36 -0.04 0.00 0.00 0.00 0.00 17.79 18.64 3h4s h ALA 79 CO 0.03 -0.49 0.38 1.96 0.00 0.00 0.00 179.25 181.14 3h4s h GLN 80 N -0.04 0.71 -0.35 0.00 4.20 -1.36 -0.37 115.11 117.89 3h4s h GLN 80 Ca 0.20 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.86 3h4s h GLN 80 Cb 0.34 -0.16 -0.02 0.00 0.30 0.00 0.00 27.48 27.95 3h4s h GLN 80 CO -0.44 0.47 0.18 0.78 -0.67 0.00 0.00 178.83 179.15 3h4s h GLY 81 N 0.73 0.53 2.00 3.46 0.00 0.02 -1.79 103.07 108.02 3h4s h GLY 81 Ca 0.26 -0.25 -0.02 0.00 0.00 0.00 0.00 47.33 47.32 3h4s h GLY 81 CO -0.13 0.24 -0.12 -0.33 0.00 0.00 0.00 176.54 176.20 3h4s h MET 82 N 0.44 0.00 0.12 4.80 2.86 0.25 -2.76 114.93 120.65 3h4s h MET 82 Ca 0.12 0.00 -0.27 0.00 -2.06 0.00 0.00 59.70 57.49 3h4s h MET 82 Cb 0.08 0.00 0.03 0.00 0.06 0.00 0.00 31.60 31.77 3h4s h MET 82 CO -0.02 0.12 -1.15 0.28 1.06 0.00 0.00 176.91 177.20 3h4s h VAL 83 N 0.00 1.33 -1.00 -2.22 2.07 -0.46 -3.26 116.25 112.71 3h4s h VAL 83 Ca -0.00 -2.45 0.02 0.00 0.82 0.00 0.00 66.70 65.09 3h4s h VAL 83 Cb 0.23 2.79 -0.05 0.00 -1.52 0.00 0.00 31.29 32.73 3h4s h VAL 83 CO 0.02 0.74 0.66 0.03 0.02 0.00 0.00 177.57 179.03 3h4s h ARG 84 N 0.14 1.27 -0.67 1.57 3.08 -1.19 0.40 114.38 118.98 3h4s h ARG 84 Ca -0.18 -0.08 0.12 0.00 0.07 0.00 0.00 59.98 59.92 3h4s h ARG 84 Cb 1.85 -0.29 -0.09 0.00 0.08 0.00 0.00 29.97 31.52 3h4s h ARG 84 CO 0.22 0.84 0.21 1.49 -1.07 0.00 0.00 179.97 181.66 3h4s h GLU 85 N 1.31 0.35 -0.02 0.04 4.57 -1.54 -2.66 114.58 116.62 3h4s h GLU 85 Ca 0.38 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.54 3h4s h GLU 85 Cb -0.07 -0.08 0.00 0.00 -0.16 0.00 0.00 28.75 28.44 3h4s h GLU 85 CO -0.10 0.23 -0.34 0.41 -1.18 0.00 0.00 179.01 178.02 3h4s n GLY 86 N -1.32 0.16 3.65 1.92 0.00 -0.94 -4.92 105.19 103.74 3h4s n GLY 86 Ca 0.11 -0.62 -0.43 0.00 0.00 0.00 0.00 46.02 45.08 3h4s n GLY 86 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3h4s s ASP 87 N -2.37 6.79 -0.08 1.61 -1.08 0.09 -4.71 116.67 116.91 3h4s s ASP 87 Ca 0.22 1.67 -0.10 0.00 -0.52 0.00 0.00 52.55 53.82 3h4s s ASP 87 Cb 0.19 -2.54 -0.04 0.00 -1.46 0.00 0.00 42.92 39.07 3h4s s ASP 87 CO 0.50 -0.90 -0.20 0.18 0.52 0.00 0.00 175.17 175.27 3h4s n LEU 88 N 7.08 1.46 0.07 -1.34 4.32 -1.26 -4.45 117.00 122.87 3h4s n LEU 88 Ca 0.15 0.23 0.08 0.00 -0.02 0.00 0.00 56.01 56.45 3h4s n LEU 88 Cb 0.45 -0.54 0.35 0.00 -1.62 0.00 0.00 43.42 42.06 3h4s n LEU 88 CO 0.59 -0.27 0.74 -0.90 -1.22 0.00 0.00 177.39 176.33 3h4s n ASP 89 N -3.95 0.30 -2.37 -1.43 5.68 -1.26 -4.89 116.55 108.63 3h4s n ASP 89 Ca -0.14 0.60 -0.11 0.00 -0.50 0.00 0.00 54.79 54.64 3h4s n ASP 89 Cb 0.41 -0.65 0.05 0.00 -1.14 0.00 0.00 41.12 39.78 3h4s n ASP 89 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3h4s n GLY 90 N -0.53 0.01 0.80 6.12 0.00 -1.26 -4.96 105.19 105.36 3h4s n GLY 90 Ca 0.02 -0.14 0.08 0.00 0.00 0.00 0.00 46.02 45.97 3h4s n GLY 90 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3h4s n ASP 91 N -1.94 2.83 0.00 1.61 5.68 -1.26 -4.97 116.55 118.50 3h4s n ASP 91 Ca -0.12 -1.83 0.00 0.00 -0.50 0.00 0.00 54.79 52.34 3h4s n ASP 91 Cb 0.58 -0.15 0.00 0.00 -1.14 0.00 0.00 41.12 40.41 3h4s n ASP 91 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3h4s n GLY 92 N 0.98 0.61 3.68 6.12 0.00 -1.26 -5.06 105.19 110.26 3h4s n GLY 92 Ca 0.13 -0.55 -0.09 0.00 0.00 0.00 0.00 46.02 45.52 3h4s n GLY 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3h4s s ALA 93 N -2.00 -0.53 -0.15 4.61 0.00 -1.26 -4.62 121.76 117.81 3h4s s ALA 93 Ca 0.00 -0.71 0.01 0.00 0.00 0.00 0.00 51.96 51.25 3h4s s ALA 93 Cb 0.00 0.99 -0.00 0.00 0.00 0.00 0.00 23.12 24.11 3h4s s ALA 93 CO 0.00 -0.91 -0.17 -0.51 0.00 0.00 0.00 175.76 174.17 3h4s s LEU 94 N -2.99 2.41 0.69 0.00 1.02 0.96 -4.75 118.68 116.02 3h4s s LEU 94 Ca 0.19 -0.49 -0.02 0.00 0.02 0.00 0.00 54.13 53.83 3h4s s LEU 94 Cb -0.02 -1.54 0.10 0.00 0.02 0.00 0.00 46.19 44.75 3h4s s LEU 94 CO 0.09 0.09 0.97 0.54 0.02 0.00 0.00 176.35 178.06 3h4s s ASN 95 N 0.77 4.56 0.35 2.29 6.03 -1.26 -0.70 114.94 126.97 3h4s s ASN 95 Ca -0.06 -0.10 0.02 0.00 -1.03 0.00 0.00 52.86 51.68 3h4s s ASN 95 Cb -0.15 -0.42 0.62 0.00 -3.03 0.00 0.00 41.25 38.27 3h4s s ASN 95 CO 0.00 -1.71 1.99 -0.61 -2.03 0.00 0.00 177.10 174.75 3h4s h GLN 96 N -0.47 0.81 0.03 3.55 4.15 -1.93 -2.29 115.11 118.96 3h4s h GLN 96 Ca -0.40 -0.06 -0.00 0.00 0.77 0.00 0.00 58.65 58.96 3h4s h GLN 96 Cb 1.28 -0.17 0.00 0.00 0.21 0.00 0.00 27.48 28.80 3h4s h GLN 96 CO 0.46 0.56 -0.02 1.15 -1.93 0.00 0.00 178.83 179.06 3h4s h THR 97 N 0.82 1.11 -0.43 2.39 2.02 -1.89 -2.47 112.91 114.45 3h4s h THR 97 Ca 0.22 -0.43 -0.03 0.00 0.77 0.00 0.00 66.41 66.93 3h4s h THR 97 Cb -0.04 1.40 -0.02 0.00 -1.74 0.00 0.00 68.15 67.75 3h4s h THR 97 CO -0.04 0.11 0.13 -0.33 0.37 0.00 0.00 175.52 175.76 3h4s h GLU 98 N -0.23 0.63 -0.32 6.66 5.08 -1.74 -1.45 114.58 123.22 3h4s h GLU 98 Ca -0.00 -0.10 -0.03 0.00 -1.00 0.00 0.00 59.36 58.22 3h4s h GLU 98 Cb 0.21 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.34 3h4s h GLU 98 CO 0.01 0.56 0.07 0.35 -1.00 0.00 0.00 179.01 179.00 3h4s h PHE 99 N 0.62 0.54 -0.32 4.33 3.57 -1.31 -1.75 116.94 122.62 3h4s h PHE 99 Ca 0.15 -0.07 -0.13 0.00 3.53 0.00 0.00 57.97 61.45 3h4s h PHE 99 Cb 0.19 -0.15 -0.00 0.00 2.79 0.00 0.00 35.95 38.78 3h4s h PHE 99 CO 0.01 0.56 -0.32 0.00 -2.23 0.00 0.00 178.31 176.33 3h4s h VAL 101 N 0.54 1.16 0.55 0.00 2.07 -1.26 0.16 116.25 119.47 3h4s h VAL 101 Ca 0.05 -0.43 -0.03 0.00 0.82 0.00 0.00 66.70 67.11 3h4s h VAL 101 Cb 0.90 -0.20 0.01 0.00 -1.52 0.00 0.00 31.29 30.48 3h4s h VAL 101 CO 0.08 0.23 -0.26 0.25 0.02 0.00 0.00 177.57 177.88 3h4s h LEU 102 N 1.25 -0.62 -1.77 2.57 5.85 -1.11 -2.42 115.31 119.06 3h4s h LEU 102 Ca 0.40 -0.04 -0.00 0.00 0.84 0.00 0.00 57.88 59.07 3h4s h LEU 102 Cb 0.02 0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.20 3h4s h LEU 102 CO -0.13 -0.24 0.09 0.24 -0.34 0.00 0.00 178.44 178.06 3h4s h MET 103 N -1.08 0.23 0.00 1.25 2.86 -1.07 0.13 114.93 117.25 3h4s h MET 103 Ca -0.07 -0.02 -0.11 0.00 -2.06 0.00 0.00 59.70 57.44 3h4s h MET 103 Cb 0.62 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.22 3h4s h MET 103 CO 0.12 0.18 -0.52 0.28 1.06 0.00 0.00 176.91 178.04 3h4s h VAL 104 N 0.24 1.29 0.08 -2.22 2.07 -0.70 0.29 116.25 117.30 3h4s h VAL 104 Ca 0.06 -1.81 -0.26 0.00 0.82 0.00 0.00 66.70 65.51 3h4s h VAL 104 Cb 0.03 2.00 0.01 0.00 -1.52 0.00 0.00 31.29 31.80 3h4s h VAL 104 CO -0.01 0.51 -1.13 -0.09 0.02 0.00 0.00 177.57 176.87 3h4s h ARG 105 N 0.00 0.34 0.02 1.57 2.43 -0.35 -3.34 114.38 115.06 3h4s h ARG 105 Ca -0.01 -0.48 -0.25 0.00 -0.81 0.00 0.00 59.98 58.44 3h4s h ARG 105 Cb 0.96 0.16 -0.03 0.00 -0.42 0.00 0.00 29.97 30.64 3h4s h ARG 105 CO 0.07 1.18 -1.26 -0.07 -1.51 0.00 0.00 179.97 178.38 3h4s h LEU 106 N 0.14 0.07 -0.68 3.80 3.38 -0.63 -3.37 115.31 118.02 3h4s h LEU 106 Ca -0.12 -0.09 0.14 0.00 0.09 0.00 0.00 57.88 57.90 3h4s h LEU 106 Cb 1.82 -0.02 -0.13 0.00 0.09 0.00 0.00 40.66 42.42 3h4s h LEU 106 CO 0.19 1.07 -0.12 -1.28 0.09 0.00 0.00 178.44 178.40 3h4s h SER 107 N 0.01 -0.54 0.14 -0.43 0.87 -0.54 0.72 113.55 113.79 3h4s h SER 107 Ca -0.12 0.20 -0.01 0.00 -1.23 0.00 0.00 61.79 60.63 3h4s h SER 107 Cb 1.87 0.39 0.00 0.00 -0.44 0.00 0.00 62.40 64.22 3h4s h SER 107 CO 0.12 -0.20 -0.07 1.55 -0.53 0.00 0.00 176.83 177.70 3h4s h PRO 108 N 0.03 -0.18 0.01 2.24 0.13 -1.74 -1.19 132.00 131.30 3h4s h PRO 108 Ca 0.34 0.01 0.01 0.00 -0.87 0.00 0.00 66.00 65.50 3h4s h PRO 108 Cb 0.54 0.04 -0.04 0.00 0.13 0.00 0.00 31.00 31.68 3h4s h PRO 108 CO -0.67 0.06 -0.39 0.93 -0.23 0.00 0.00 178.00 177.70 3h4s h GLU 109 N -0.41 -0.48 -0.87 0.86 5.08 -1.50 0.80 114.58 118.06 3h4s h GLU 109 Ca -0.02 0.03 0.18 0.00 -1.00 0.00 0.00 59.36 58.55 3h4s h GLU 109 Cb 0.33 0.11 -0.11 0.00 0.50 0.00 0.00 28.75 29.58 3h4s h GLU 109 CO 0.03 -0.32 0.43 1.98 -1.00 0.00 0.00 179.01 180.13 3h4s h MET 110 N -0.50 0.53 -0.10 2.33 4.05 -0.95 -2.42 114.93 117.88 3h4s h MET 110 Ca 0.01 -0.03 -0.14 0.00 -0.28 0.00 0.00 59.70 59.26 3h4s h MET 110 Cb 0.53 -0.12 0.01 0.00 -0.80 0.00 0.00 31.60 31.22 3h4s h MET 110 CO -0.25 0.35 -0.48 1.98 0.23 0.00 0.00 176.91 178.74 3h4s h MET 111 N 0.55 0.49 0.00 0.39 1.85 -0.48 -3.17 114.93 114.56 3h4s h MET 111 Ca 0.50 -0.40 0.00 0.00 -0.61 0.00 0.00 59.70 59.19 3h4s h MET 111 Cb 0.82 0.08 0.00 0.00 0.43 0.00 0.00 31.60 32.93 3h4s h MET 111 CO -0.42 1.03 0.01 -0.85 -0.40 0.00 0.00 176.91 176.28 3h4s n GLU 112 N -4.26 0.00 -0.03 0.39 0.28 0.27 0.85 120.64 118.14 3h4s n GLU 112 Ca -0.08 0.49 -0.14 0.00 -0.16 0.00 0.00 57.16 57.27 3h4s n GLU 112 Cb 0.59 -1.52 -0.11 0.00 1.43 0.00 0.00 31.44 31.83 3h4s n GLU 112 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 177.13 176.53 3h4s h ASP 113 N 0.00 0.15 -0.09 -1.84 5.19 -1.50 -3.30 116.42 115.04 3h4s h ASP 113 Ca 0.00 -0.70 0.00 0.00 -0.62 0.00 0.00 57.03 55.71 3h4s h ASP 113 Cb 0.02 -0.05 0.00 0.00 0.18 0.00 0.00 39.33 39.48 3h4s h ASP 113 CO 0.00 0.83 0.00 0.00 -3.12 0.00 0.00 179.24 176.95 3h4s n ALA 114 N -2.49 2.59 0.69 3.45 0.00 0.25 -3.28 120.51 121.72 3h4s n ALA 114 Ca -0.09 -0.21 0.09 0.00 0.00 0.00 0.00 53.44 53.23 3h4s n ALA 114 Cb 0.42 -1.01 0.42 0.00 0.00 0.00 0.00 19.45 19.29 3h4s n ALA 114 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3h4s n GLU 115 N -0.06 0.01 0.00 0.00 0.28 -0.84 -2.78 120.64 117.26 3h4s n GLU 115 Ca 0.03 0.16 0.07 0.00 -0.16 0.00 0.00 57.16 57.26 3h4s n GLU 115 Cb 0.24 -1.50 0.40 0.00 1.43 0.00 0.00 31.44 32.01 3h4s n GLU 115 CO 0.00 0.00 0.00 -2.37 -0.16 0.00 0.00 177.13 174.60 3h4s n THR 116 N -1.49 0.25 1.43 3.84 5.66 -1.21 -2.79 114.28 119.97 3h4s n THR 116 Ca 0.05 0.06 0.02 0.00 -3.05 0.00 0.00 64.05 61.13 3h4s n THR 116 Cb 0.23 -0.83 0.11 0.00 -1.55 0.00 0.00 70.33 68.28 3h4s n THR 116 CO 0.00 0.00 0.00 0.79 -3.05 0.00 0.00 175.07 172.81 3h4s n TRP 117 N -1.12 0.00 -0.07 1.09 7.02 -1.12 -0.66 117.44 122.59 3h4s n TRP 117 Ca 0.09 0.00 -0.21 0.00 -1.02 0.00 0.00 57.50 56.36 3h4s n TRP 117 Cb 0.08 0.00 -0.13 0.00 -2.42 0.00 0.00 31.31 28.84 3h4s n TRP 117 CO 0.00 0.00 0.00 1.28 -2.02 0.00 0.00 177.69 176.95 3h4s n LEU 118 N -0.58 2.60 0.44 -0.99 4.77 -1.12 -4.09 117.00 118.03 3h4s n LEU 118 Ca 0.03 0.13 -0.17 0.00 -0.03 0.00 0.00 56.01 55.96 3h4s n LEU 118 Cb 0.01 -1.00 -0.08 0.00 -2.33 0.00 0.00 43.42 40.02 3h4s n LEU 118 CO 0.02 0.79 0.51 -0.33 -1.33 0.00 0.00 177.39 177.04 3h4s h GLU 119 N -0.19 -1.09 0.18 3.23 5.08 -1.12 0.69 114.58 121.36 3h4s h GLU 119 Ca -0.50 0.07 0.01 0.00 -1.00 0.00 0.00 59.36 57.95 3h4s h GLU 119 Cb 1.86 0.25 -0.03 0.00 0.50 0.00 0.00 28.75 31.32 3h4s h GLU 119 CO -0.06 -0.72 -0.31 0.87 -1.00 0.00 0.00 179.01 177.78 3h4s h LYS 120 N -1.17 -0.55 0.00 2.33 1.79 -1.76 0.72 116.57 117.93 3h4s h LYS 120 Ca -0.12 0.04 -0.00 0.00 -2.18 0.00 0.00 60.65 58.39 3h4s h LYS 120 Cb 0.86 0.12 -0.00 0.00 -1.58 0.00 0.00 32.23 31.64 3h4s h LYS 120 CO 0.19 -0.37 -0.01 0.00 -1.08 0.00 0.00 179.45 178.19 3h4s h ALA 121 N 0.06 1.55 0.66 3.86 0.00 -1.71 0.05 119.26 123.72 3h4s h ALA 121 Ca 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 3h4s h ALA 121 Cb 0.57 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.37 3h4s h ALA 121 CO -0.14 0.01 -0.32 1.25 0.00 0.00 0.00 179.25 180.05 3h4s h LEU 122 N 0.00 -0.76 0.00 0.00 6.46 0.27 -2.41 115.31 118.87 3h4s h LEU 122 Ca -0.00 0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.79 3h4s h LEU 122 Cb 0.02 0.20 0.00 0.00 -0.73 0.00 0.00 40.66 40.14 3h4s h LEU 122 CO 0.00 -0.54 0.00 1.07 -0.62 0.00 0.00 178.44 178.35 3h4s n THR 123 N -4.40 0.62 0.30 1.05 5.66 -0.49 -2.97 114.28 114.05 3h4s n THR 123 Ca -0.11 0.16 -0.14 0.00 -3.05 0.00 0.00 64.05 60.90 3h4s n THR 123 Cb 0.35 -0.88 -0.07 0.00 -1.55 0.00 0.00 70.33 68.18 3h4s n THR 123 CO 0.00 0.00 0.00 -0.61 -3.05 0.00 0.00 175.07 171.41 3h4s h GLN 124 N 0.00 -0.76 0.00 1.09 4.15 -0.51 -3.51 115.11 115.57 3h4s h GLN 124 Ca 0.00 0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.47 3h4s h GLN 124 Cb 0.19 0.17 0.00 0.00 0.21 0.00 0.00 27.48 28.06 3h4s h GLN 124 CO 0.00 -0.45 0.00 0.39 -1.93 0.00 0.00 178.83 176.84