#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wmh s VAL 17 N 0.00 4.93 -0.32 5.09 1.01 0.34 -4.92 120.40 126.54 1wmh s VAL 17 Ca 0.00 -0.31 -0.26 0.00 0.00 0.00 0.00 61.98 61.41 1wmh s VAL 17 Cb 0.00 -3.52 0.01 0.00 0.00 0.00 0.00 36.38 32.87 1wmh s VAL 17 CO 0.00 0.03 0.91 -0.60 0.00 0.00 0.00 175.10 175.44 1wmh s ARG 18 N 1.67 3.99 -0.16 2.72 3.52 -1.26 -1.02 118.95 128.41 1wmh s ARG 18 Ca 0.05 0.77 -0.05 0.00 -0.13 0.00 0.00 55.73 56.37 1wmh s ARG 18 Cb -0.17 -3.74 -0.03 0.00 -1.56 0.00 0.00 34.95 29.45 1wmh s ARG 18 CO 0.08 -0.78 0.01 0.08 -0.81 0.00 0.00 175.30 173.88 1wmh s VAL 19 N 3.25 4.35 -0.37 7.11 1.01 0.68 -0.24 120.40 136.21 1wmh s VAL 19 Ca 0.38 -0.20 -0.06 0.00 0.00 0.00 0.00 61.98 62.10 1wmh s VAL 19 Cb -0.13 -2.92 0.06 0.00 0.00 0.00 0.00 36.38 33.39 1wmh s VAL 19 CO 0.14 0.50 0.14 -0.75 0.00 0.00 0.00 175.10 175.13 1wmh s LYS 20 N 0.16 2.46 -0.19 2.72 2.20 -0.22 -1.76 119.74 125.11 1wmh s LYS 20 Ca 0.02 -1.39 -0.13 0.00 -0.36 0.00 0.00 55.97 54.10 1wmh s LYS 20 Cb -0.13 -3.52 -0.05 0.00 -1.51 0.00 0.00 37.83 32.63 1wmh s LYS 20 CO 0.02 -0.81 0.27 0.00 -0.36 0.00 0.00 175.35 174.46 1wmh s ALA 21 N 1.33 3.60 -0.24 3.13 0.00 0.84 -1.02 121.76 129.40 1wmh s ALA 21 Ca 0.01 -0.56 -0.08 0.00 0.00 0.00 0.00 51.96 51.33 1wmh s ALA 21 Cb -0.21 -2.39 -0.03 0.00 0.00 0.00 0.00 23.12 20.48 1wmh s ALA 21 CO 0.01 -0.01 0.09 -0.47 0.00 0.00 0.00 175.76 175.38 1wmh s TYR 22 N 0.69 3.13 -0.14 0.00 6.14 0.36 -0.78 117.35 126.75 1wmh s TYR 22 Ca 0.14 -0.25 -0.03 0.00 0.64 0.00 0.00 57.07 57.57 1wmh s TYR 22 Cb -0.13 -2.24 0.05 0.00 0.42 0.00 0.00 41.96 40.06 1wmh s TYR 22 CO 0.04 -0.25 0.05 -0.47 0.64 0.00 0.00 175.55 175.56 1wmh s TYR 23 N 1.45 0.54 -1.56 4.97 5.04 -0.10 -0.88 117.35 126.81 1wmh s TYR 23 Ca 0.06 -0.38 -0.10 0.00 -2.44 0.00 0.00 57.07 54.20 1wmh s TYR 23 Cb -0.15 -0.79 0.08 0.00 0.35 0.00 0.00 41.96 41.45 1wmh s TYR 23 CO 0.05 -0.46 0.65 0.54 -1.34 0.00 0.00 175.55 174.98 1wmh n ARG 24 N 5.18 -3.49 0.00 4.97 1.74 -1.26 -0.77 116.66 123.03 1wmh n ARG 24 Ca -0.07 0.41 0.00 0.00 -0.77 0.00 0.00 57.85 57.42 1wmh n ARG 24 Cb 0.49 -4.90 0.00 0.00 -1.02 0.00 0.00 32.46 27.03 1wmh n ARG 24 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wmh n GLY 25 N -1.69 3.09 3.80 -0.13 0.00 -1.26 -5.02 105.19 103.98 1wmh n GLY 25 Ca -0.09 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.56 1wmh n GLY 25 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wmh s ASP 26 N -0.49 7.16 -0.20 1.61 -0.00 0.05 -5.06 116.67 119.74 1wmh s ASP 26 Ca 0.00 1.54 -0.05 0.00 -0.00 0.00 0.00 52.55 54.04 1wmh s ASP 26 Cb 0.00 -2.47 -0.02 0.00 -0.00 0.00 0.00 42.92 40.43 1wmh s ASP 26 CO 0.00 0.03 -0.01 -0.63 -0.00 0.00 0.00 175.17 174.57 1wmh s ILE 27 N -1.49 3.90 -0.05 0.77 -1.09 -1.26 -0.92 121.20 121.06 1wmh s ILE 27 Ca 0.44 -0.33 0.04 0.00 -2.23 0.00 0.00 60.65 58.57 1wmh s ILE 27 Cb -0.18 -2.76 -0.00 0.00 -1.58 0.00 0.00 42.46 37.94 1wmh s ILE 27 CO 0.22 0.43 -0.18 -0.04 -1.23 0.00 0.00 174.94 174.15 1wmh s MET 28 N 0.96 1.88 -0.06 2.79 -1.94 0.04 -4.97 119.30 118.00 1wmh s MET 28 Ca 0.01 -0.63 0.01 0.00 -1.71 0.00 0.00 55.69 53.37 1wmh s MET 28 Cb -0.14 -1.61 -0.03 0.00 2.01 0.00 0.00 34.83 35.05 1wmh s MET 28 CO 0.02 0.23 -0.04 0.42 -0.01 0.00 0.00 175.02 175.63 1wmh s ILE 29 N 0.09 3.89 0.20 2.53 -1.09 -1.26 -0.11 121.20 125.45 1wmh s ILE 29 Ca -0.05 -0.47 -0.16 0.00 -2.23 0.00 0.00 60.65 57.74 1wmh s ILE 29 Cb -0.12 -2.63 0.02 0.00 -1.58 0.00 0.00 42.46 38.14 1wmh s ILE 29 CO 0.03 0.55 0.49 0.28 -1.23 0.00 0.00 174.94 175.06 1wmh s THR 30 N -0.88 0.03 -0.02 2.92 -1.32 -0.72 -5.01 115.64 110.63 1wmh s THR 30 Ca 0.14 -0.99 0.05 0.00 -1.21 0.00 0.00 61.69 59.67 1wmh s THR 30 Cb -0.11 -1.74 -0.01 0.00 -1.51 0.00 0.00 72.50 69.13 1wmh s THR 30 CO 0.03 -0.12 -0.17 -1.00 -2.21 0.00 0.00 174.62 171.15 1wmh s HIS 31 N -3.91 1.55 0.13 9.09 3.76 -1.26 -0.23 115.29 124.42 1wmh s HIS 31 Ca 0.13 -0.35 0.08 0.00 -0.15 0.00 0.00 55.06 54.77 1wmh s HIS 31 Cb -0.01 -1.02 -0.04 0.00 1.11 0.00 0.00 32.58 32.63 1wmh s HIS 31 CO 0.00 -0.08 -0.19 -0.06 -0.85 0.00 0.00 174.74 173.56 1wmh s PHE 32 N -0.22 1.78 0.05 1.40 0.08 -0.19 -4.93 117.98 115.94 1wmh s PHE 32 Ca 0.03 -0.45 -0.28 0.00 0.12 0.00 0.00 56.93 56.35 1wmh s PHE 32 Cb -0.08 -0.93 -0.05 0.00 -0.57 0.00 0.00 43.02 41.39 1wmh s PHE 32 CO 0.00 0.25 0.89 -1.83 -0.10 0.00 0.00 175.22 174.43 1wmh s GLU 33 N -2.32 4.59 0.47 0.44 -1.05 -1.26 -0.50 118.70 119.06 1wmh s GLU 33 Ca 0.10 1.28 0.18 0.00 -0.15 0.00 0.00 54.97 56.39 1wmh s GLU 33 Cb -0.08 -3.40 0.96 0.00 -0.44 0.00 0.00 34.13 31.18 1wmh s GLU 33 CO 0.05 0.16 1.48 -1.35 0.95 0.00 0.00 175.26 176.55 1wmh h PRO 34 N 5.97 0.00 -0.05 -4.83 0.11 -1.95 0.19 132.00 131.43 1wmh h PRO 34 Ca -0.43 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1wmh h PRO 34 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1wmh h PRO 34 CO 0.73 0.00 0.00 -1.13 -0.21 0.00 0.00 178.00 177.39 1wmh n SER 35 N -2.37 2.35 -4.77 -2.05 3.41 -1.26 -4.96 113.62 103.96 1wmh n SER 35 Ca -0.01 -1.78 -0.41 0.00 -0.26 0.00 0.00 58.87 56.41 1wmh n SER 35 Cb 0.40 -0.02 -0.00 0.00 -0.26 0.00 0.00 64.21 64.34 1wmh n SER 35 CO 0.00 0.00 0.00 -0.51 -0.16 0.00 0.00 175.04 174.37 1wmh s ILE 36 N -1.97 2.17 0.75 -1.33 2.07 0.65 -4.98 121.20 118.56 1wmh s ILE 36 Ca 0.33 0.17 -0.11 0.00 -1.41 0.00 0.00 60.65 59.62 1wmh s ILE 36 Cb 0.20 -3.10 0.04 0.00 0.13 0.00 0.00 42.46 39.73 1wmh s ILE 36 CO 0.31 0.04 1.10 -0.94 -1.91 0.00 0.00 174.94 173.54 1wmh s SER 37 N -0.29 4.97 0.26 4.50 1.04 -1.26 -4.87 113.70 118.05 1wmh s SER 37 Ca 0.54 1.21 -0.03 0.00 0.48 0.00 0.00 55.95 58.15 1wmh s SER 37 Cb -0.45 -1.98 0.33 0.00 0.10 0.00 0.00 66.02 64.03 1wmh s SER 37 CO 0.60 -1.65 1.84 0.15 0.98 0.00 0.00 173.24 175.15 1wmh h PHE 38 N -0.87 1.01 -0.53 5.02 3.57 -1.91 -0.94 116.94 122.30 1wmh h PHE 38 Ca -0.46 -0.06 -0.03 0.00 3.53 0.00 0.00 57.97 60.95 1wmh h PHE 38 Cb 1.26 -0.31 -0.02 0.00 2.79 0.00 0.00 35.95 39.67 1wmh h PHE 38 CO 0.48 0.77 0.21 1.49 -2.23 0.00 0.00 178.31 179.04 1wmh h GLU 39 N 0.98 0.79 -0.58 1.11 4.81 -1.97 -0.70 114.58 119.01 1wmh h GLU 39 Ca 0.23 -0.14 -0.01 0.00 -0.13 0.00 0.00 59.36 59.31 1wmh h GLU 39 Cb 0.19 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.41 1wmh h GLU 39 CO -0.02 0.69 0.32 0.78 -0.73 0.00 0.00 179.01 180.05 1wmh h GLY 40 N 0.71 0.87 1.01 1.92 0.00 -1.77 -1.42 103.07 104.39 1wmh h GLY 40 Ca 0.18 -0.39 -0.06 0.00 0.00 0.00 0.00 47.33 47.05 1wmh h GLY 40 CO -0.01 0.38 0.13 -2.00 0.00 0.00 0.00 176.54 175.03 1wmh h LEU 41 N 0.78 0.89 -0.76 3.11 6.46 -0.94 -2.44 115.31 122.41 1wmh h LEU 41 Ca 0.20 -0.24 -0.00 0.00 -0.12 0.00 0.00 57.88 57.72 1wmh h LEU 41 Cb 0.04 -0.23 -0.04 0.00 -0.73 0.00 0.00 40.66 39.70 1wmh h LEU 41 CO -0.03 0.90 0.46 0.00 -0.62 0.00 0.00 178.44 179.14 1wmh h ASN 43 N 1.04 0.71 -0.26 0.00 -0.26 -1.10 -0.14 115.58 115.57 1wmh h ASN 43 Ca 0.27 -0.11 -0.10 0.00 -0.56 0.00 0.00 56.30 55.80 1wmh h ASN 43 Cb -0.03 -0.18 -0.00 0.00 -1.06 0.00 0.00 38.32 37.04 1wmh h ASN 43 CO -0.05 0.69 -0.23 -0.08 -1.06 0.00 0.00 177.43 176.70 1wmh h GLU 44 N 0.74 0.62 -0.57 0.81 4.57 -0.92 -2.30 114.58 117.53 1wmh h GLU 44 Ca 0.17 -0.31 -0.04 0.00 -1.18 0.00 0.00 59.36 57.99 1wmh h GLU 44 Cb 0.25 0.01 -0.03 0.00 -0.16 0.00 0.00 28.75 28.82 1wmh h GLU 44 CO -0.00 0.91 0.18 0.28 -1.18 0.00 0.00 179.01 179.19 1wmh h VAL 45 N 0.34 1.22 -0.62 0.32 2.07 -0.67 0.18 116.25 119.09 1wmh h VAL 45 Ca 0.05 -0.76 -0.02 0.00 0.82 0.00 0.00 66.70 66.78 1wmh h VAL 45 Cb 0.78 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 31.12 1wmh h VAL 45 CO 0.06 0.29 0.30 0.03 0.02 0.00 0.00 177.57 178.27 1wmh h ARG 46 N 0.84 0.88 -0.44 1.57 3.08 -0.90 -0.54 114.38 118.87 1wmh h ARG 46 Ca 0.19 -0.13 -0.05 0.00 0.07 0.00 0.00 59.98 60.06 1wmh h ARG 46 Cb 0.25 -0.16 -0.02 0.00 0.08 0.00 0.00 29.97 30.12 1wmh h ARG 46 CO -0.01 0.71 0.08 0.22 -1.07 0.00 0.00 179.97 179.90 1wmh h ASP 47 N 0.84 0.69 -0.91 7.04 3.58 -0.83 0.57 116.42 127.41 1wmh h ASP 47 Ca 0.21 -0.25 -0.00 0.00 0.42 0.00 0.00 57.03 57.40 1wmh h ASP 47 Cb 0.11 -0.18 -0.04 0.00 1.72 0.00 0.00 39.33 40.93 1wmh h ASP 47 CO -0.03 0.77 0.55 0.24 -2.88 0.00 0.00 179.24 177.90 1wmh h MET 48 N 0.59 1.24 -0.31 0.28 2.86 -0.65 -2.51 114.93 116.42 1wmh h MET 48 Ca 0.13 -0.11 0.00 0.00 -2.06 0.00 0.00 59.70 57.66 1wmh h MET 48 Cb 0.37 -0.26 0.00 0.00 0.06 0.00 0.00 31.60 31.77 1wmh h MET 48 CO 0.01 0.86 0.00 0.00 1.06 0.00 0.00 176.91 178.84 1wmh n SER 50 N 0.85 -5.50 -4.88 0.00 7.64 -0.16 -4.99 113.62 106.57 1wmh n SER 50 Ca 0.17 -0.17 -0.30 0.00 1.01 0.00 0.00 58.87 59.58 1wmh n SER 50 Cb 0.44 -4.41 -0.00 0.00 -1.01 0.00 0.00 64.21 59.23 1wmh n SER 50 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 1wmh s PHE 51 N -3.04 3.58 0.73 1.43 0.08 0.18 -5.01 117.98 115.93 1wmh s PHE 51 Ca 0.18 1.09 -0.11 0.00 0.12 0.00 0.00 56.93 58.21 1wmh s PHE 51 Cb -0.08 -2.54 0.04 0.00 -0.57 0.00 0.00 43.02 39.87 1wmh s PHE 51 CO 0.22 -0.45 1.11 -0.51 -0.10 0.00 0.00 175.22 175.49 1wmh s ASP 52 N -3.97 5.11 0.51 1.36 1.01 -1.26 -4.63 116.67 114.80 1wmh s ASP 52 Ca 0.52 0.95 0.17 0.00 0.71 0.00 0.00 52.55 54.91 1wmh s ASP 52 Cb -0.11 -1.65 1.25 0.00 1.01 0.00 0.00 42.92 43.42 1wmh s ASP 52 CO 0.47 -1.53 2.09 0.78 0.21 0.00 0.00 175.17 177.19 1wmh h ASN 53 N -0.76 0.06 -0.47 0.27 2.35 -1.97 -1.67 115.58 113.40 1wmh h ASN 53 Ca -0.45 -0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.30 1wmh h ASN 53 Cb 1.28 -0.01 0.00 0.00 0.05 0.00 0.00 38.32 39.64 1wmh h ASN 53 CO 0.64 0.04 0.00 -0.62 -1.65 0.00 0.00 177.43 175.85 1wmh n GLU 54 N -4.49 2.54 -1.81 0.81 -0.58 -1.26 -4.97 120.64 110.88 1wmh n GLU 54 Ca 0.02 -2.36 -0.42 0.00 -0.42 0.00 0.00 57.16 53.97 1wmh n GLU 54 Cb 0.24 -1.51 -0.03 0.00 -0.57 0.00 0.00 31.44 29.57 1wmh n GLU 54 CO 0.00 0.00 0.00 -1.14 -0.48 0.00 0.00 177.13 175.51 1wmh s GLN 55 N -1.32 4.17 0.00 3.49 2.00 -0.63 -4.99 119.66 122.37 1wmh s GLN 55 Ca 0.40 2.48 -0.09 0.00 -2.00 0.00 0.00 55.36 56.15 1wmh s GLN 55 Cb 0.23 -3.52 -0.05 0.00 0.80 0.00 0.00 33.01 30.47 1wmh s GLN 55 CO 0.31 -0.77 0.30 -1.17 -0.50 0.00 0.00 175.29 173.46 1wmh s LEU 56 N 2.44 4.39 0.28 3.68 2.96 -1.26 -4.92 118.68 126.25 1wmh s LEU 56 Ca 0.77 0.66 -0.21 0.00 -0.22 0.00 0.00 54.13 55.13 1wmh s LEU 56 Cb -0.44 -2.63 0.03 0.00 0.50 0.00 0.00 46.19 43.66 1wmh s LEU 56 CO 0.34 0.27 0.77 0.72 -1.32 0.00 0.00 176.35 177.14 1wmh s PHE 57 N -1.24 -0.12 -0.04 5.38 -0.71 -1.26 -4.80 117.98 115.18 1wmh s PHE 57 Ca 0.26 -0.35 0.06 0.00 -1.04 0.00 0.00 56.93 55.86 1wmh s PHE 57 Cb -0.14 0.72 -0.01 0.00 -1.21 0.00 0.00 43.02 42.38 1wmh s PHE 57 CO 0.14 -1.23 -0.22 0.99 -1.34 0.00 0.00 175.22 173.56 1wmh s THR 58 N -3.52 1.76 -0.04 -4.49 2.01 0.13 -4.98 115.64 106.52 1wmh s THR 58 Ca 0.12 -0.92 0.07 0.00 0.31 0.00 0.00 61.69 61.26 1wmh s THR 58 Cb -0.05 -1.49 -0.02 0.00 0.01 0.00 0.00 72.50 70.95 1wmh s THR 58 CO 0.07 0.50 -0.24 -0.04 -0.69 0.00 0.00 174.62 174.22 1wmh s MET 59 N -0.25 2.30 -0.05 4.92 -1.94 -1.26 -0.11 119.30 122.90 1wmh s MET 59 Ca 0.01 -0.88 -0.00 0.00 -1.71 0.00 0.00 55.69 53.11 1wmh s MET 59 Cb -0.11 -2.13 0.03 0.00 2.01 0.00 0.00 34.83 34.62 1wmh s MET 59 CO 0.01 0.52 -0.02 0.15 -0.01 0.00 0.00 175.02 175.68 1wmh s LYS 60 N -0.51 0.61 0.02 2.03 1.02 -0.63 -1.33 119.74 120.96 1wmh s LYS 60 Ca 0.07 0.02 -0.06 0.00 0.02 0.00 0.00 55.97 56.02 1wmh s LYS 60 Cb -0.11 -0.80 -0.05 0.00 -0.52 0.00 0.00 37.83 36.36 1wmh s LYS 60 CO 0.00 -0.18 0.27 1.67 -0.92 0.00 0.00 175.35 176.20 1wmh s TRP 61 N 1.34 3.56 -0.30 3.18 1.48 0.20 -0.49 118.94 127.91 1wmh s TRP 61 Ca -0.05 0.55 -0.21 0.00 -1.06 0.00 0.00 56.10 55.33 1wmh s TRP 61 Cb -0.13 -1.98 -0.01 0.00 -1.16 0.00 0.00 33.47 30.19 1wmh s TRP 61 CO -0.02 0.59 0.66 0.42 -4.06 0.00 0.00 176.95 174.54 1wmh s ILE 62 N -1.35 4.92 0.89 0.66 -1.09 -0.40 0.15 121.20 124.98 1wmh s ILE 62 Ca 0.29 0.95 -0.12 0.00 -2.23 0.00 0.00 60.65 59.54 1wmh s ILE 62 Cb -0.13 -4.02 0.17 0.00 -1.58 0.00 0.00 42.46 36.90 1wmh s ILE 62 CO 0.18 -0.14 1.23 1.51 -1.23 0.00 0.00 174.94 176.49 1wmh s ASP 63 N 1.61 3.55 0.65 3.58 1.47 -0.64 -4.70 116.67 122.20 1wmh s ASP 63 Ca 0.26 0.20 0.38 0.00 1.18 0.00 0.00 52.55 54.57 1wmh s ASP 63 Cb -0.15 -0.37 2.13 0.00 -0.34 0.00 0.00 42.92 44.19 1wmh s ASP 63 CO 0.11 -2.44 2.25 1.05 0.68 0.00 0.00 175.17 176.82 1wmh h GLU 64 N -1.33 0.00 -0.11 2.11 4.11 -1.97 -0.05 114.58 117.35 1wmh h GLU 64 Ca -0.43 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.00 1wmh h GLU 64 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 1wmh h GLU 64 CO 0.42 0.00 0.00 0.39 0.07 0.00 0.00 179.01 179.89 1wmh n GLU 65 N -3.25 1.83 -0.73 1.06 1.02 -1.26 -4.93 120.64 114.38 1wmh n GLU 65 Ca -0.02 -1.22 0.00 0.00 -0.02 0.00 0.00 57.16 55.89 1wmh n GLU 65 Cb 0.16 -1.45 0.00 0.00 -0.02 0.00 0.00 31.44 30.13 1wmh n GLU 65 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1wmh n GLY 66 N 1.20 0.63 3.87 0.62 0.00 -0.03 -5.06 105.19 106.42 1wmh n GLY 66 Ca 0.17 -0.02 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 1wmh n GLY 66 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wmh s ASP 67 N -2.02 6.57 -0.16 1.61 -0.00 -1.26 -4.82 116.67 116.59 1wmh s ASP 67 Ca 0.00 0.68 -0.29 0.00 -0.00 0.00 0.00 52.55 52.93 1wmh s ASP 67 Cb 0.00 -2.14 -0.00 0.00 -0.00 0.00 0.00 42.92 40.78 1wmh s ASP 67 CO 0.00 0.34 1.02 -2.16 -0.00 0.00 0.00 175.17 174.37 1wmh s PRO 68 N -1.24 4.35 -0.26 8.23 0.04 -1.26 -1.61 135.00 143.24 1wmh s PRO 68 Ca 0.21 1.37 -0.06 0.00 0.04 0.00 0.00 61.00 62.57 1wmh s PRO 68 Cb -0.14 -3.59 -0.01 0.00 0.04 0.00 0.00 34.50 30.81 1wmh s PRO 68 CO 0.10 -0.46 0.03 0.00 0.04 0.00 0.00 177.00 176.72 1wmh s THR 70 N 1.51 3.51 -0.31 0.00 2.01 -1.26 -0.63 115.64 120.48 1wmh s THR 70 Ca 0.04 1.06 -0.01 0.00 0.31 0.00 0.00 61.69 63.10 1wmh s THR 70 Cb -0.16 -3.68 0.06 0.00 0.01 0.00 0.00 72.50 68.73 1wmh s THR 70 CO 0.01 0.07 0.01 0.54 -0.69 0.00 0.00 174.62 174.55 1wmh s VAL 71 N 1.31 2.87 -0.03 3.82 0.11 -0.44 -4.92 120.40 123.13 1wmh s VAL 71 Ca 0.63 -1.53 0.04 0.00 -2.93 0.00 0.00 61.98 58.19 1wmh s VAL 71 Cb -0.34 -2.71 0.06 0.00 -1.53 0.00 0.00 36.38 31.86 1wmh s VAL 71 CO 0.29 -0.17 0.90 -1.20 -3.33 0.00 0.00 175.10 171.59 1wmh n SER 72 N 4.58 1.24 -3.84 3.54 7.64 -1.26 -4.37 113.62 121.14 1wmh n SER 72 Ca -0.11 -1.95 -0.08 0.00 1.01 0.00 0.00 58.87 57.73 1wmh n SER 72 Cb 0.43 -0.12 -0.03 0.00 -1.01 0.00 0.00 64.21 63.48 1wmh n SER 72 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1wmh s SER 73 N -1.12 -0.23 0.20 6.43 1.04 -1.26 -5.03 113.70 113.74 1wmh s SER 73 Ca 0.07 -0.63 -0.09 0.00 0.48 0.00 0.00 55.95 55.77 1wmh s SER 73 Cb 0.06 0.65 0.15 0.00 0.10 0.00 0.00 66.02 66.97 1wmh s SER 73 CO 0.01 -1.20 1.81 -0.61 0.98 0.00 0.00 173.24 174.23 1wmh h GLN 74 N 2.12 1.07 -0.32 4.02 5.75 -1.98 -1.27 115.11 124.50 1wmh h GLN 74 Ca -0.24 -0.14 0.02 0.00 -0.15 0.00 0.00 58.65 58.14 1wmh h GLN 74 Cb 1.26 -0.20 -0.03 0.00 1.07 0.00 0.00 27.48 29.58 1wmh h GLN 74 CO 0.31 0.82 0.16 1.25 -2.65 0.00 0.00 178.83 178.72 1wmh h LEU 75 N 1.05 0.25 -0.64 -2.39 5.85 -2.00 -1.31 115.31 116.13 1wmh h LEU 75 Ca 0.26 0.01 -0.14 0.00 0.84 0.00 0.00 57.88 58.86 1wmh h LEU 75 Cb 0.08 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.07 1wmh h LEU 75 CO -0.04 0.18 -0.43 -0.33 -0.34 0.00 0.00 178.44 177.49 1wmh h GLU 76 N 0.34 0.58 -0.59 1.25 5.08 -1.89 -2.82 114.58 116.53 1wmh h GLU 76 Ca 0.13 -0.30 -0.07 0.00 -1.00 0.00 0.00 59.36 58.12 1wmh h GLU 76 Cb 0.04 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 1wmh h GLU 76 CO -0.09 0.90 0.09 1.25 -1.00 0.00 0.00 179.01 180.16 1wmh h LEU 77 N 0.47 0.94 -1.23 1.33 5.85 -0.97 -1.83 115.31 119.87 1wmh h LEU 77 Ca 0.04 -0.26 0.02 0.00 0.84 0.00 0.00 57.88 58.51 1wmh h LEU 77 Cb 0.94 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.67 1wmh h LEU 77 CO 0.08 0.97 0.53 -0.33 -0.34 0.00 0.00 178.44 179.35 1wmh h GLU 78 N 0.88 1.00 -0.19 1.25 5.08 -1.13 -1.15 114.58 120.32 1wmh h GLU 78 Ca 0.18 -0.06 -0.16 0.00 -1.00 0.00 0.00 59.36 58.32 1wmh h GLU 78 Cb 0.43 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.45 1wmh h GLU 78 CO 0.01 0.66 -0.55 1.49 -1.00 0.00 0.00 179.01 179.62 1wmh h GLU 79 N 1.03 0.58 -0.59 2.33 4.57 -1.23 0.83 114.58 122.10 1wmh h GLU 79 Ca 0.30 -0.36 -0.00 0.00 -1.18 0.00 0.00 59.36 58.12 1wmh h GLU 79 Cb -0.04 0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 28.57 1wmh h GLU 79 CO -0.08 0.97 0.35 0.00 -1.18 0.00 0.00 179.01 179.07 1wmh h ALA 80 N 0.95 0.75 -0.31 2.92 0.00 -0.59 -0.98 119.26 121.99 1wmh h ALA 80 Ca 0.01 -0.08 -0.15 0.00 0.00 0.00 0.00 54.91 54.69 1wmh h ALA 80 Cb 1.10 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 1wmh h ALA 80 CO 0.10 0.23 -0.40 0.74 0.00 0.00 0.00 179.25 179.93 1wmh h PHE 81 N 0.79 0.90 -0.39 0.00 0.04 -1.04 -1.84 116.94 115.40 1wmh h PHE 81 Ca 0.21 -0.27 -0.02 0.00 2.80 0.00 0.00 57.97 60.70 1wmh h PHE 81 Cb -0.01 -0.19 -0.02 0.00 2.20 0.00 0.00 35.95 37.94 1wmh h PHE 81 CO -0.02 1.03 0.18 -0.09 -0.60 0.00 0.00 178.31 178.81 1wmh h ARG 82 N 0.61 0.57 -0.05 1.51 2.43 -0.44 -2.36 114.38 116.65 1wmh h ARG 82 Ca 0.05 -0.09 -0.12 0.00 -0.81 0.00 0.00 59.98 59.01 1wmh h ARG 82 Cb 0.95 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 30.39 1wmh h ARG 82 CO 0.09 0.51 -0.53 -0.07 -1.51 0.00 0.00 179.97 178.45 1wmh h LEU 83 N 0.49 0.16 -0.47 3.80 3.38 -1.19 -0.93 115.31 120.56 1wmh h LEU 83 Ca 0.13 -0.08 0.02 0.00 0.09 0.00 0.00 57.88 58.04 1wmh h LEU 83 Cb 0.13 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.81 1wmh h LEU 83 CO -0.02 0.66 0.29 0.22 0.09 0.00 0.00 178.44 179.69 1wmh h TYR 84 N 0.11 0.54 -0.07 1.13 3.20 -1.06 0.58 116.97 121.40 1wmh h TYR 84 Ca 0.00 0.02 -0.07 0.00 3.14 0.00 0.00 58.73 61.81 1wmh h TYR 84 Cb 0.98 -0.18 0.00 0.00 1.54 0.00 0.00 36.73 39.07 1wmh h TYR 84 CO 0.01 0.32 -0.24 0.93 -1.64 0.00 0.00 178.16 177.54 1wmh h GLU 85 N 0.58 0.30 -0.63 1.82 4.39 -1.28 -1.13 114.58 118.62 1wmh h GLU 85 Ca 0.18 -0.22 0.04 0.00 0.34 0.00 0.00 59.36 59.70 1wmh h GLU 85 Cb -0.02 0.04 -0.04 0.00 -0.10 0.00 0.00 28.75 28.63 1wmh h GLU 85 CO -0.07 0.84 0.38 1.25 -1.16 0.00 0.00 179.01 180.26 1wmh h LEU 86 N -0.20 0.61 -0.39 1.33 5.85 -1.02 -1.77 115.31 119.72 1wmh h LEU 86 Ca -0.01 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1wmh h LEU 86 Cb 0.87 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.78 1wmh h LEU 86 CO 0.05 0.42 -0.02 0.59 -0.34 0.00 0.00 178.44 179.14 1wmh n ASN 87 N -4.74 0.63 -3.81 1.25 3.02 0.18 -4.92 115.26 106.87 1wmh n ASN 87 Ca 0.06 -1.09 -0.25 0.00 -0.03 0.00 0.00 54.58 53.27 1wmh n ASN 87 Cb 0.10 -0.02 0.02 0.00 -0.61 0.00 0.00 39.78 39.28 1wmh n ASN 87 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1wmh n LYS 88 N -0.57 -5.01 -2.12 3.52 5.02 -0.67 -4.94 118.16 113.39 1wmh n LYS 88 Ca 0.20 0.59 -0.34 0.00 -2.02 0.00 0.00 58.31 56.74 1wmh n LYS 88 Cb 0.23 -5.25 0.01 0.00 -0.02 0.00 0.00 35.03 30.01 1wmh n LYS 88 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1wmh s ASP 89 N -3.94 5.60 -0.00 4.39 -0.00 -0.47 -4.96 116.67 117.29 1wmh s ASP 89 Ca 0.27 2.08 0.09 0.00 -0.00 0.00 0.00 52.55 54.99 1wmh s ASP 89 Cb -0.14 -2.57 -0.23 0.00 -0.00 0.00 0.00 42.92 39.99 1wmh s ASP 89 CO 0.83 -1.29 0.82 0.28 -0.00 0.00 0.00 175.17 175.81 1wmh h SER 90 N 0.84 0.05 -4.92 0.27 0.02 -1.92 -3.48 113.55 104.42 1wmh h SER 90 Ca -0.49 -0.09 -0.13 0.00 -0.84 0.00 0.00 61.79 60.25 1wmh h SER 90 Cb 1.25 -0.02 -0.21 0.00 0.14 0.00 0.00 62.40 63.57 1wmh h SER 90 CO 0.56 1.07 -0.36 -1.61 -1.14 0.00 0.00 176.83 175.36 1wmh s GLU 91 N -2.63 0.58 -0.40 3.45 2.02 -1.26 -4.57 118.70 115.89 1wmh s GLU 91 Ca -0.04 -0.24 -0.12 0.00 0.02 0.00 0.00 54.97 54.59 1wmh s GLU 91 Cb 0.08 0.25 0.03 0.00 0.10 0.00 0.00 34.13 34.60 1wmh s GLU 91 CO 0.82 -0.15 0.25 -1.17 0.02 0.00 0.00 175.26 175.04 1wmh s LEU 92 N -1.27 4.95 -0.27 1.80 2.96 0.67 -4.94 118.68 122.59 1wmh s LEU 92 Ca -0.13 -1.05 -0.25 0.00 -0.22 0.00 0.00 54.13 52.48 1wmh s LEU 92 Cb -0.06 -2.07 -0.00 0.00 0.50 0.00 0.00 46.19 44.56 1wmh s LEU 92 CO 0.03 -0.44 0.85 -0.22 -1.32 0.00 0.00 176.35 175.25 1wmh s LEU 93 N 1.58 4.07 -0.13 -0.68 2.96 -1.26 -1.05 118.68 124.17 1wmh s LEU 93 Ca 0.03 0.94 0.01 0.00 -0.22 0.00 0.00 54.13 54.90 1wmh s LEU 93 Cb -0.20 -3.20 0.02 0.00 0.50 0.00 0.00 46.19 43.30 1wmh s LEU 93 CO 0.07 -0.58 -0.16 -0.63 -1.32 0.00 0.00 176.35 173.73 1wmh s ILE 94 N 2.96 1.59 -0.13 6.68 1.01 -0.19 -1.27 121.20 131.86 1wmh s ILE 94 Ca 0.35 -0.68 -0.17 0.00 0.00 0.00 0.00 60.65 60.16 1wmh s ILE 94 Cb -0.15 -1.46 -0.04 0.00 0.01 0.00 0.00 42.46 40.82 1wmh s ILE 94 CO 0.09 0.46 0.42 -1.00 0.00 0.00 0.00 174.94 174.92 1wmh s HIS 95 N 1.14 3.49 -0.24 3.97 3.76 0.36 -0.48 115.29 127.28 1wmh s HIS 95 Ca -0.03 0.80 -0.07 0.00 -0.15 0.00 0.00 55.06 55.62 1wmh s HIS 95 Cb -0.14 -2.49 -0.02 0.00 1.11 0.00 0.00 32.58 31.04 1wmh s HIS 95 CO -0.05 0.19 0.05 0.08 -0.85 0.00 0.00 174.74 174.15 1wmh s VAL 96 N 0.59 4.09 -0.34 -0.90 1.01 -0.06 -1.60 120.40 123.19 1wmh s VAL 96 Ca 0.23 -0.26 -0.06 0.00 0.00 0.00 0.00 61.98 61.88 1wmh s VAL 96 Cb -0.14 -2.91 0.04 0.00 0.00 0.00 0.00 36.38 33.37 1wmh s VAL 96 CO 0.08 0.35 0.10 -0.36 0.00 0.00 0.00 175.10 175.27 1wmh s PHE 97 N 1.58 3.25 -2.00 5.22 0.40 0.84 -4.54 117.98 122.73 1wmh s PHE 97 Ca 0.06 -1.44 0.21 0.00 -0.60 0.00 0.00 56.93 55.16 1wmh s PHE 97 Cb -0.15 -2.26 1.25 0.00 0.51 0.00 0.00 43.02 42.37 1wmh s PHE 97 CO 0.02 -0.73 1.64 -0.35 0.70 0.00 0.00 175.22 176.50