#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fe3 n GLU 2 N 0.00 0.10 0.01 1.45 4.71 -1.26 -1.92 120.64 123.73 1fe3 n GLU 2 Ca 0.00 0.22 0.11 0.00 -0.01 0.00 0.00 57.16 57.48 1fe3 n GLU 2 Cb 0.00 -1.50 -0.05 0.00 -1.01 0.00 0.00 31.44 28.88 1fe3 n GLU 2 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1fe3 n ALA 3 N -1.38 3.62 0.11 0.62 0.00 -1.26 -4.15 120.51 118.07 1fe3 n ALA 3 Ca 0.05 -0.48 0.09 0.00 0.00 0.00 0.00 53.44 53.10 1fe3 n ALA 3 Cb 0.12 -0.88 0.01 0.00 0.00 0.00 0.00 19.45 18.70 1fe3 n ALA 3 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.50 178.24 1fe3 h PHE 4 N 0.00 0.00 -2.01 0.00 0.04 -1.77 -3.45 116.94 109.76 1fe3 h PHE 4 Ca 0.00 0.00 -0.50 0.00 2.80 0.00 0.00 57.97 60.27 1fe3 h PHE 4 Cb 0.73 0.00 -0.05 0.00 2.20 0.00 0.00 35.95 38.83 1fe3 h PHE 4 CO 0.00 0.14 1.26 0.00 -0.60 0.00 0.00 178.31 179.11 1fe3 s ALA 6 N 8.23 -2.25 -0.40 0.00 0.00 -0.98 -4.98 121.76 121.38 1fe3 s ALA 6 Ca 0.59 0.71 -0.23 0.00 0.00 0.00 0.00 51.96 53.03 1fe3 s ALA 6 Cb -0.11 0.35 0.01 0.00 0.00 0.00 0.00 23.12 23.38 1fe3 s ALA 6 CO 0.18 -1.06 0.76 0.99 0.00 0.00 0.00 175.76 176.64 1fe3 s THR 7 N -2.41 4.72 0.07 0.00 2.01 -1.26 -2.86 115.64 115.92 1fe3 s THR 7 Ca 0.14 0.67 0.04 0.00 0.31 0.00 0.00 61.69 62.85 1fe3 s THR 7 Cb 0.05 -4.23 -0.04 0.00 0.01 0.00 0.00 72.50 68.29 1fe3 s THR 7 CO -0.04 -0.52 0.02 0.26 -0.69 0.00 0.00 174.62 173.64 1fe3 s TRP 8 N 3.12 3.05 -0.01 4.92 0.52 -0.69 -0.89 118.94 128.96 1fe3 s TRP 8 Ca 0.30 0.02 0.05 0.00 0.02 0.00 0.00 56.10 56.48 1fe3 s TRP 8 Cb -0.13 -1.58 -0.01 0.00 -1.15 0.00 0.00 33.47 30.60 1fe3 s TRP 8 CO 0.19 0.49 -0.15 0.15 0.02 0.00 0.00 176.95 177.64 1fe3 s LYS 9 N -2.20 1.24 0.34 4.98 -0.14 -0.99 -1.90 119.74 121.06 1fe3 s LYS 9 Ca 0.26 -0.57 -0.26 0.00 -1.36 0.00 0.00 55.97 54.03 1fe3 s LYS 9 Cb -0.12 -1.20 -0.09 0.00 -1.68 0.00 0.00 37.83 34.74 1fe3 s LYS 9 CO 0.18 0.33 1.02 -1.17 -0.76 0.00 0.00 175.35 174.94 1fe3 s LEU 10 N -0.42 4.32 0.00 3.17 2.96 -0.98 -0.23 118.68 127.50 1fe3 s LEU 10 Ca 0.06 2.01 0.00 0.00 -0.22 0.00 0.00 54.13 55.98 1fe3 s LEU 10 Cb -0.06 -3.98 0.00 0.00 0.50 0.00 0.00 46.19 42.64 1fe3 s LEU 10 CO -0.00 -0.24 0.00 0.35 -1.32 0.00 0.00 176.35 175.14 1fe3 n THR 11 N 0.48 0.00 -3.72 3.68 -2.24 -0.50 -4.84 114.28 107.14 1fe3 n THR 11 Ca 0.02 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.68 1fe3 n THR 11 Cb 0.49 -0.72 -0.13 0.00 -2.10 0.00 0.00 70.33 67.87 1fe3 n THR 11 CO 0.00 0.00 0.00 0.21 -0.57 0.00 0.00 175.07 174.71 1fe3 s ASN 12 N -4.22 -0.32 0.30 3.42 2.47 -1.24 -5.02 114.94 110.33 1fe3 s ASN 12 Ca 0.00 0.61 0.10 0.00 0.42 0.00 0.00 52.86 53.99 1fe3 s ASN 12 Cb 0.00 0.50 -0.05 0.00 -1.45 0.00 0.00 41.25 40.25 1fe3 s ASN 12 CO 0.00 -0.17 -0.00 -0.55 -3.72 0.00 0.00 177.10 172.65 1fe3 s SER 13 N 1.30 4.33 -0.23 -4.21 0.15 -1.26 -0.03 113.70 113.75 1fe3 s SER 13 Ca -0.09 -0.82 -0.13 0.00 0.70 0.00 0.00 55.95 55.61 1fe3 s SER 13 Cb -0.10 -0.67 0.07 0.00 -1.71 0.00 0.00 66.02 63.61 1fe3 s SER 13 CO -0.10 -0.11 0.57 -1.58 1.20 0.00 0.00 173.24 173.23 1fe3 s GLN 14 N -3.69 0.58 -2.16 5.44 0.74 0.53 -4.91 119.66 116.19 1fe3 s GLN 14 Ca 0.33 1.04 0.00 0.00 0.05 0.00 0.00 55.36 56.78 1fe3 s GLN 14 Cb -0.04 0.08 0.00 0.00 1.10 0.00 0.00 33.01 34.15 1fe3 s GLN 14 CO 0.19 -0.15 0.00 -1.71 -0.55 0.00 0.00 175.29 173.07 1fe3 n ASN 15 N 4.25 -5.50 -0.15 6.67 2.85 -1.26 -0.67 115.26 121.45 1fe3 n ASN 15 Ca -0.21 0.47 -0.09 0.00 -0.11 0.00 0.00 54.58 54.64 1fe3 n ASN 15 Cb 0.57 -4.83 0.06 0.00 1.24 0.00 0.00 39.78 36.82 1fe3 n ASN 15 CO 0.00 0.00 0.00 0.15 -2.11 0.00 0.00 177.26 175.30 1fe3 h PHE 16 N 0.00 1.04 -0.42 1.20 3.57 -1.89 -2.40 116.94 118.04 1fe3 h PHE 16 Ca -0.43 -0.21 0.02 0.00 3.53 0.00 0.00 57.97 60.88 1fe3 h PHE 16 Cb 1.35 -0.26 -0.03 0.00 2.79 0.00 0.00 35.95 39.81 1fe3 h PHE 16 CO 0.58 0.99 0.23 0.22 -2.23 0.00 0.00 178.31 178.10 1fe3 h ASP 17 N 0.83 0.36 -0.58 0.41 1.82 -1.96 0.58 116.42 117.88 1fe3 h ASP 17 Ca 0.13 0.01 -0.01 0.00 -0.39 0.00 0.00 57.03 56.77 1fe3 h ASP 17 Cb 0.66 -0.06 -0.03 0.00 0.68 0.00 0.00 39.33 40.58 1fe3 h ASP 17 CO 0.05 0.26 0.34 -0.08 -1.61 0.00 0.00 179.24 178.19 1fe3 h GLU 18 N 0.47 0.81 -0.16 0.28 4.57 -1.93 -0.08 114.58 118.53 1fe3 h GLU 18 Ca 0.17 -0.08 -0.15 0.00 -1.18 0.00 0.00 59.36 58.13 1fe3 h GLU 18 Cb 0.04 -0.17 0.00 0.00 -0.16 0.00 0.00 28.75 28.46 1fe3 h GLU 18 CO -0.09 0.58 -0.48 -0.92 -1.18 0.00 0.00 179.01 176.92 1fe3 h TYR 19 N 0.82 0.80 -0.90 0.92 5.03 -0.76 -1.44 116.97 121.44 1fe3 h TYR 19 Ca 0.21 -0.32 -0.02 0.00 2.58 0.00 0.00 58.73 61.18 1fe3 h TYR 19 Cb 0.00 -0.14 -0.04 0.00 1.55 0.00 0.00 36.73 38.10 1fe3 h TYR 19 CO 0.00 1.09 0.48 0.52 -1.32 0.00 0.00 178.16 178.94 1fe3 h MET 20 N 0.28 1.26 0.35 1.82 2.86 0.65 0.67 114.93 122.81 1fe3 h MET 20 Ca -0.01 -0.15 -0.02 0.00 -2.06 0.00 0.00 59.70 57.46 1fe3 h MET 20 Cb 1.10 -0.24 0.00 0.00 0.06 0.00 0.00 31.60 32.52 1fe3 h MET 20 CO 0.10 0.92 -0.17 -0.22 1.06 0.00 0.00 176.91 178.61 1fe3 h LYS 21 N 1.26 -0.45 -0.61 1.72 3.64 -0.97 -1.25 116.57 119.90 1fe3 h LYS 21 Ca 0.31 0.03 0.13 0.00 -1.27 0.00 0.00 60.65 59.85 1fe3 h LYS 21 Cb 0.04 0.10 -0.10 0.00 -0.41 0.00 0.00 32.23 31.86 1fe3 h LYS 21 CO -0.05 -0.25 0.00 0.00 -2.27 0.00 0.00 179.45 176.88 1fe3 h ALA 22 N 0.07 0.60 0.00 5.00 0.00 -0.67 0.63 119.26 124.90 1fe3 h ALA 22 Ca -0.05 0.19 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 1fe3 h ALA 22 Cb 0.41 0.32 -0.00 0.00 0.00 0.00 0.00 17.79 18.53 1fe3 h ALA 22 CO 0.08 -0.39 -0.00 1.25 0.00 0.00 0.00 179.25 180.19 1fe3 h LEU 23 N 0.12 0.00 -0.34 0.00 5.85 -0.58 -3.45 115.31 116.91 1fe3 h LEU 23 Ca 0.32 0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.04 1fe3 h LEU 23 Cb 0.51 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.54 1fe3 h LEU 23 CO -0.52 0.00 0.00 0.61 -0.34 0.00 0.00 178.44 178.19 1fe3 n GLY 24 N -0.74 0.74 3.76 3.75 0.00 0.22 -5.03 105.19 107.89 1fe3 n GLY 24 Ca -0.02 -0.69 -0.41 0.00 0.00 0.00 0.00 46.02 44.90 1fe3 n GLY 24 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1fe3 s VAL 25 N -2.34 3.29 0.51 1.61 1.01 -0.55 -4.98 120.40 118.96 1fe3 s VAL 25 Ca 0.00 1.27 -0.22 0.00 0.00 0.00 0.00 61.98 63.02 1fe3 s VAL 25 Cb 0.00 -3.81 -0.06 0.00 0.00 0.00 0.00 36.38 32.51 1fe3 s VAL 25 CO 0.00 0.29 1.33 -0.83 0.00 0.00 0.00 175.10 175.89 1fe3 s GLY 26 N -0.63 2.87 0.16 4.51 0.00 -1.26 -4.77 107.32 108.20 1fe3 s GLY 26 Ca 0.47 1.27 -0.30 0.00 0.00 0.00 0.00 44.72 46.16 1fe3 s GLY 26 CO 0.43 1.79 1.54 -2.75 0.00 0.00 0.00 173.10 174.12 1fe3 h PHE 27 N 1.71 -1.79 -0.25 1.90 3.57 -1.99 -1.28 116.94 118.81 1fe3 h PHE 27 Ca -0.51 0.12 0.03 0.00 3.53 0.00 0.00 57.97 61.14 1fe3 h PHE 27 Cb 1.28 0.90 -0.04 0.00 2.79 0.00 0.00 35.95 40.89 1fe3 h PHE 27 CO 0.48 -0.39 -0.28 0.00 -2.23 0.00 0.00 178.31 175.90 1fe3 h ALA 28 N 0.52 -0.48 -0.32 2.41 0.00 -2.00 -0.83 119.26 118.55 1fe3 h ALA 28 Ca 0.17 0.01 0.09 0.00 0.00 0.00 0.00 54.91 55.18 1fe3 h ALA 28 Cb 0.45 0.96 -0.01 0.00 0.00 0.00 0.00 17.79 19.19 1fe3 h ALA 28 CO -0.90 -0.63 0.29 1.15 0.00 0.00 0.00 179.25 179.17 1fe3 h THR 29 N -0.16 0.55 -0.35 0.00 2.02 -1.81 0.73 112.91 113.89 1fe3 h THR 29 Ca 0.04 0.00 -0.17 0.00 0.77 0.00 0.00 66.41 67.05 1fe3 h THR 29 Cb 0.27 0.78 -0.00 0.00 -1.74 0.00 0.00 68.15 67.46 1fe3 h THR 29 CO -0.32 0.00 -0.45 -0.09 0.37 0.00 0.00 175.52 175.03 1fe3 h ARG 30 N 0.00 0.92 -0.35 6.66 2.43 -0.05 0.36 114.38 124.35 1fe3 h ARG 30 Ca 0.15 -0.52 -0.03 0.00 -0.81 0.00 0.00 59.98 58.77 1fe3 h ARG 30 Cb 0.74 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.31 1fe3 h ARG 30 CO -0.00 1.17 0.12 1.96 -1.51 0.00 0.00 179.97 181.70 1fe3 h GLN 31 N 0.72 0.54 -0.08 0.20 1.08 0.45 -0.47 115.11 117.55 1fe3 h GLN 31 Ca 0.04 -0.11 -0.10 0.00 -1.45 0.00 0.00 58.65 57.03 1fe3 h GLN 31 Cb 1.05 -0.08 0.00 0.00 -0.05 0.00 0.00 27.48 28.40 1fe3 h GLN 31 CO 0.11 0.56 -0.34 -0.39 -0.95 0.00 0.00 178.83 177.81 1fe3 h VAL 32 N 0.42 1.41 0.00 -0.54 -1.51 -1.46 -3.11 116.25 111.45 1fe3 h VAL 32 Ca 0.11 -1.72 0.00 0.00 -1.23 0.00 0.00 66.70 63.86 1fe3 h VAL 32 Cb 0.24 2.27 0.00 0.00 -2.13 0.00 0.00 31.29 31.67 1fe3 h VAL 32 CO -0.00 0.50 0.05 1.23 -1.23 0.00 0.00 177.57 178.11 1fe3 h GLY 33 N -0.09 0.00 1.07 5.19 0.00 -0.19 -1.23 103.07 107.82 1fe3 h GLY 33 Ca -0.02 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.21 1fe3 h GLY 33 CO 0.07 0.00 -1.19 3.43 0.00 0.00 0.00 176.54 178.85 1fe3 h ASN 34 N 0.00 0.00 0.02 0.19 2.35 -1.01 -3.39 115.58 113.74 1fe3 h ASN 34 Ca 0.00 0.00 -0.37 0.00 -0.55 0.00 0.00 56.30 55.38 1fe3 h ASN 34 Cb 0.10 0.00 -0.07 0.00 0.05 0.00 0.00 38.32 38.40 1fe3 h ASN 34 CO 0.00 0.36 -2.38 0.52 -1.65 0.00 0.00 177.43 174.28 1fe3 n VAL 35 N -2.84 1.43 -1.87 2.81 0.31 -0.76 -4.98 118.33 112.43 1fe3 n VAL 35 Ca -0.05 -0.78 -0.42 0.00 -0.01 0.00 0.00 64.34 63.07 1fe3 n VAL 35 Cb 0.73 -0.74 -0.03 0.00 -0.91 0.00 0.00 33.84 32.89 1fe3 n VAL 35 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 1fe3 s THR 36 N -2.50 2.98 -0.48 2.52 -1.32 -0.54 -5.00 115.64 111.30 1fe3 s THR 36 Ca -0.16 0.38 -0.14 0.00 -1.21 0.00 0.00 61.69 60.55 1fe3 s THR 36 Cb 0.07 -3.24 0.09 0.00 -1.51 0.00 0.00 72.50 67.91 1fe3 s THR 36 CO 0.77 -0.01 0.40 -0.54 -2.21 0.00 0.00 174.62 173.03 1fe3 s LYS 37 N 2.96 2.90 0.60 7.08 1.02 -1.26 -4.96 119.74 128.07 1fe3 s LYS 37 Ca 0.77 -1.48 -0.02 0.00 0.02 0.00 0.00 55.97 55.26 1fe3 s LYS 37 Cb -0.41 -4.11 0.04 0.00 -0.52 0.00 0.00 37.83 32.83 1fe3 s LYS 37 CO 0.34 -1.10 0.86 -1.25 -0.92 0.00 0.00 175.35 173.27 1fe3 s PRO 38 N 1.58 2.43 -0.19 -1.68 0.04 -1.26 -4.82 135.00 131.10 1fe3 s PRO 38 Ca 0.04 -0.58 -0.01 0.00 0.04 0.00 0.00 61.00 60.49 1fe3 s PRO 38 Cb -0.26 -2.37 0.01 0.00 0.04 0.00 0.00 34.50 31.92 1fe3 s PRO 38 CO 0.05 -0.89 -0.14 0.99 0.04 0.00 0.00 177.00 177.05 1fe3 s THR 39 N -2.93 2.60 -0.29 1.26 2.01 0.38 -2.31 115.64 116.35 1fe3 s THR 39 Ca 0.58 -0.76 -0.08 0.00 0.31 0.00 0.00 61.69 61.74 1fe3 s THR 39 Cb -0.10 -2.13 -0.00 0.00 0.01 0.00 0.00 72.50 70.27 1fe3 s THR 39 CO 0.41 0.49 0.10 -0.69 -0.69 0.00 0.00 174.62 174.24 1fe3 s VAL 40 N 1.31 4.20 -0.26 3.82 1.01 -0.80 0.24 120.40 129.93 1fe3 s VAL 40 Ca 0.04 -0.52 -0.06 0.00 0.00 0.00 0.00 61.98 61.44 1fe3 s VAL 40 Cb -0.14 -3.12 -0.01 0.00 0.00 0.00 0.00 36.38 33.11 1fe3 s VAL 40 CO -0.08 0.13 0.04 -0.63 0.00 0.00 0.00 175.10 174.56 1fe3 s ILE 41 N 1.55 3.96 -0.21 2.22 1.01 0.90 -1.71 121.20 128.92 1fe3 s ILE 41 Ca 0.04 -0.42 -0.04 0.00 0.00 0.00 0.00 60.65 60.23 1fe3 s ILE 41 Cb -0.17 -2.90 -0.02 0.00 0.01 0.00 0.00 42.46 39.39 1fe3 s ILE 41 CO 0.04 0.28 -0.03 -0.63 0.00 0.00 0.00 174.94 174.60 1fe3 s ILE 42 N 1.54 3.64 0.00 2.92 1.01 -1.13 -0.87 121.20 128.30 1fe3 s ILE 42 Ca 0.05 -0.41 0.00 0.00 0.00 0.00 0.00 60.65 60.29 1fe3 s ILE 42 Cb -0.16 -2.64 0.00 0.00 0.01 0.00 0.00 42.46 39.67 1fe3 s ILE 42 CO 0.01 0.43 0.00 -1.54 0.00 0.00 0.00 174.94 173.84 1fe3 n SER 43 N 4.46 0.00 -3.03 3.58 3.41 -0.75 -2.33 113.62 118.96 1fe3 n SER 43 Ca -0.18 0.00 -0.17 0.00 -0.26 0.00 0.00 58.87 58.27 1fe3 n SER 43 Cb 0.51 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.42 1fe3 n SER 43 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1fe3 n GLN 44 N 0.00 0.66 -2.34 4.33 6.02 -1.26 -1.99 117.38 122.81 1fe3 n GLN 44 Ca 0.00 -2.30 -0.03 0.00 -0.01 0.00 0.00 57.00 54.67 1fe3 n GLN 44 Cb 0.00 1.30 0.02 0.00 1.02 0.00 0.00 30.24 32.57 1fe3 n GLN 44 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 1fe3 n GLU 45 N -0.60 0.34 0.00 -1.09 4.07 0.75 -4.73 120.64 119.39 1fe3 n GLU 45 Ca -0.03 -0.65 0.00 0.00 -0.06 0.00 0.00 57.16 56.41 1fe3 n GLU 45 Cb 0.41 0.04 0.00 0.00 -0.06 0.00 0.00 31.44 31.83 1fe3 n GLU 45 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1fe3 n GLY 46 N -0.49 1.08 0.10 8.31 0.00 -1.26 -2.00 105.19 110.92 1fe3 n GLY 46 Ca -0.17 0.40 0.12 0.00 0.00 0.00 0.00 46.02 46.37 1fe3 n GLY 46 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1fe3 h ASP 47 N 0.00 0.00 -2.86 1.61 2.03 -1.98 -3.46 116.42 111.76 1fe3 h ASP 47 Ca 0.00 -0.12 -0.63 0.00 -0.73 0.00 0.00 57.03 55.56 1fe3 h ASP 47 Cb 0.00 0.00 -0.05 0.00 -0.83 0.00 0.00 39.33 38.45 1fe3 h ASP 47 CO 0.00 0.06 -0.50 -0.54 -1.03 0.00 0.00 179.24 177.23 1fe3 s LYS 48 N -3.22 3.44 -0.06 4.15 -0.14 -0.85 -4.26 119.74 118.80 1fe3 s LYS 48 Ca 0.05 -0.38 0.02 0.00 -1.36 0.00 0.00 55.97 54.29 1fe3 s LYS 48 Cb 0.11 -3.07 0.02 0.00 -1.68 0.00 0.00 37.83 33.21 1fe3 s LYS 48 CO 0.73 0.64 -0.09 0.54 -0.76 0.00 0.00 175.35 176.41 1fe3 s VAL 49 N -1.42 0.90 0.18 3.17 0.11 -0.48 -0.18 120.40 122.68 1fe3 s VAL 49 Ca 0.31 -0.33 0.08 0.00 -2.93 0.00 0.00 61.98 59.12 1fe3 s VAL 49 Cb -0.13 -0.86 -0.04 0.00 -1.53 0.00 0.00 36.38 33.82 1fe3 s VAL 49 CO 0.24 0.31 -0.05 0.68 -3.33 0.00 0.00 175.10 172.94 1fe3 s VAL 50 N 0.83 3.44 -0.28 2.04 -7.23 -0.84 -2.40 120.40 115.96 1fe3 s VAL 50 Ca -0.12 -1.56 -0.02 0.00 -1.81 0.00 0.00 61.98 58.47 1fe3 s VAL 50 Cb -0.15 -2.72 0.09 0.00 0.56 0.00 0.00 36.38 34.16 1fe3 s VAL 50 CO 0.02 -0.12 0.09 -0.63 -0.31 0.00 0.00 175.10 174.15 1fe3 s ILE 51 N -1.73 0.50 -0.05 -0.62 1.01 -0.51 -1.81 121.20 117.99 1fe3 s ILE 51 Ca 0.26 -1.01 -0.05 0.00 0.00 0.00 0.00 60.65 59.85 1fe3 s ILE 51 Cb -0.09 -1.31 -0.04 0.00 0.01 0.00 0.00 42.46 41.03 1fe3 s ILE 51 CO 0.17 -0.59 0.18 -0.13 0.00 0.00 0.00 174.94 174.57 1fe3 s ARG 52 N 1.82 3.47 -0.05 2.79 3.00 -0.05 -1.78 118.95 128.14 1fe3 s ARG 52 Ca 0.07 -0.20 0.01 0.00 0.00 0.00 0.00 55.73 55.61 1fe3 s ARG 52 Cb -0.17 -3.13 0.02 0.00 0.00 0.00 0.00 34.95 31.67 1fe3 s ARG 52 CO -0.25 0.71 -0.08 0.99 0.00 0.00 0.00 175.30 176.68 1fe3 s THR 53 N -1.20 0.78 -0.08 0.02 2.01 -0.84 -0.07 115.64 116.26 1fe3 s THR 53 Ca 0.23 -0.26 0.04 0.00 0.31 0.00 0.00 61.69 62.01 1fe3 s THR 53 Cb -0.13 -0.76 -0.00 0.00 0.01 0.00 0.00 72.50 71.62 1fe3 s THR 53 CO 0.13 0.28 -0.23 -0.76 -0.69 0.00 0.00 174.62 173.35 1fe3 s LEU 54 N 0.85 2.03 0.24 4.42 1.43 0.14 -1.74 118.68 126.04 1fe3 s LEU 54 Ca -0.12 -0.50 -0.09 0.00 -1.03 0.00 0.00 54.13 52.39 1fe3 s LEU 54 Cb -0.15 -1.31 -0.01 0.00 0.03 0.00 0.00 46.19 44.75 1fe3 s LEU 54 CO 0.01 0.17 0.38 -0.94 0.23 0.00 0.00 176.35 176.20 1fe3 s SER 55 N 0.22 0.00 -0.22 2.29 1.04 -1.10 -0.47 113.70 115.46 1fe3 s SER 55 Ca -0.13 -1.08 -0.04 0.00 0.48 0.00 0.00 55.95 55.18 1fe3 s SER 55 Cb -0.16 0.53 -0.08 0.00 0.10 0.00 0.00 66.02 66.41 1fe3 s SER 55 CO 0.07 -1.06 3.04 0.41 0.98 0.00 0.00 173.24 176.68 1fe3 n THR 56 N -0.35 3.06 0.08 2.02 -1.04 -1.26 -3.93 114.28 112.85 1fe3 n THR 56 Ca -0.00 -2.08 0.00 0.00 -2.04 0.00 0.00 64.05 59.92 1fe3 n THR 56 Cb 0.63 -1.75 0.00 0.00 -1.82 0.00 0.00 70.33 67.39 1fe3 n THR 56 CO 0.00 0.00 0.00 0.33 -0.64 0.00 0.00 175.07 174.76 1fe3 n PHE 57 N 1.59 -3.13 -3.95 -1.42 -0.00 -1.26 -5.09 117.46 104.20 1fe3 n PHE 57 Ca 0.42 0.56 -0.09 0.00 -0.00 0.00 0.00 57.45 58.33 1fe3 n PHE 57 Cb 0.71 1.69 -0.10 0.00 -0.00 0.00 0.00 39.48 41.78 1fe3 n PHE 57 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 176.76 176.91 1fe3 s LYS 58 N -1.36 0.40 -0.12 -4.13 1.02 -1.25 -5.14 119.74 109.17 1fe3 s LYS 58 Ca 0.00 -0.60 0.01 0.00 0.02 0.00 0.00 55.97 55.40 1fe3 s LYS 58 Cb 0.00 0.15 0.02 0.00 -0.52 0.00 0.00 37.83 37.48 1fe3 s LYS 58 CO 0.00 -0.08 -0.13 -0.80 -0.92 0.00 0.00 175.35 173.42 1fe3 s ASN 59 N -1.58 2.37 -0.06 2.83 0.01 -1.26 -2.73 114.94 114.52 1fe3 s ASN 59 Ca -0.13 -0.40 0.02 0.00 -0.71 0.00 0.00 52.86 51.63 1fe3 s ASN 59 Cb -0.08 -1.03 0.02 0.00 0.41 0.00 0.00 41.25 40.57 1fe3 s ASN 59 CO -0.01 -0.03 -0.09 0.42 -1.51 0.00 0.00 177.10 175.87 1fe3 s THR 60 N 1.25 0.93 -0.19 1.60 -4.23 -0.71 -4.94 115.64 109.35 1fe3 s THR 60 Ca -0.02 -0.35 -0.06 0.00 -1.18 0.00 0.00 61.69 60.08 1fe3 s THR 60 Cb -0.14 -0.88 -0.03 0.00 1.34 0.00 0.00 72.50 72.79 1fe3 s THR 60 CO -0.05 0.31 0.02 -1.61 -0.54 0.00 0.00 174.62 172.75 1fe3 s GLU 61 N 0.81 3.72 -0.04 3.99 2.02 -1.26 -1.98 118.70 125.95 1fe3 s GLU 61 Ca -0.12 -0.47 0.04 0.00 0.02 0.00 0.00 54.97 54.43 1fe3 s GLU 61 Cb -0.15 -3.11 0.00 0.00 0.10 0.00 0.00 34.13 30.97 1fe3 s GLU 61 CO 0.02 0.10 -0.15 0.96 0.02 0.00 0.00 175.26 176.21 1fe3 s ILE 62 N 0.80 1.25 -0.06 -1.63 -4.36 -0.73 -4.99 121.20 111.47 1fe3 s ILE 62 Ca 0.01 -0.60 0.03 0.00 -0.26 0.00 0.00 60.65 59.82 1fe3 s ILE 62 Cb -0.14 -1.09 0.01 0.00 1.25 0.00 0.00 42.46 42.49 1fe3 s ILE 62 CO 0.02 0.37 -0.14 -0.94 0.24 0.00 0.00 174.94 174.49 1fe3 s SER 63 N 0.18 1.93 0.28 4.36 1.04 -1.26 -1.43 113.70 118.80 1fe3 s SER 63 Ca -0.06 -0.33 -0.13 0.00 0.48 0.00 0.00 55.95 55.91 1fe3 s SER 63 Cb -0.12 -0.84 0.01 0.00 0.10 0.00 0.00 66.02 65.17 1fe3 s SER 63 CO 0.02 0.06 0.55 0.72 0.98 0.00 0.00 173.24 175.57 1fe3 s PHE 64 N 0.55 0.33 -0.14 5.02 -0.12 -1.01 -4.96 117.98 117.64 1fe3 s PHE 64 Ca -0.13 -0.72 -0.03 0.00 -0.05 0.00 0.00 56.93 55.99 1fe3 s PHE 64 Cb -0.15 0.31 -0.03 0.00 -0.63 0.00 0.00 43.02 42.52 1fe3 s PHE 64 CO 0.04 -1.11 -0.04 -1.14 -0.05 0.00 0.00 175.22 172.92 1fe3 s GLN 65 N -3.71 3.57 0.42 1.99 0.74 -1.26 -1.38 119.66 120.03 1fe3 s GLN 65 Ca 0.21 -0.51 -0.23 0.00 0.05 0.00 0.00 55.36 54.88 1fe3 s GLN 65 Cb -0.02 -2.89 -0.12 0.00 1.10 0.00 0.00 33.01 31.08 1fe3 s GLN 65 CO 0.10 0.31 0.63 1.28 -0.55 0.00 0.00 175.29 177.06 1fe3 n LEU 66 N 3.34 0.45 0.00 3.68 4.32 -1.26 -1.25 117.00 126.27 1fe3 n LEU 66 Ca -0.17 0.93 0.00 0.00 -0.02 0.00 0.00 56.01 56.75 1fe3 n LEU 66 Cb 0.53 -1.15 0.00 0.00 -1.62 0.00 0.00 43.42 41.17 1fe3 n LEU 66 CO 0.32 -2.63 0.00 0.61 -1.22 0.00 0.00 177.39 174.47 1fe3 n GLY 67 N 1.68 1.16 3.74 -0.72 0.00 0.28 -4.93 105.19 106.41 1fe3 n GLY 67 Ca 0.11 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.75 1fe3 n GLY 67 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1fe3 s GLU 68 N 0.00 4.31 0.59 1.61 -6.30 -0.38 -4.87 118.70 113.65 1fe3 s GLU 68 Ca 0.00 0.55 -0.17 0.00 -2.50 0.00 0.00 54.97 52.85 1fe3 s GLU 68 Cb 0.00 -3.40 -0.03 0.00 0.00 0.00 0.00 34.13 30.70 1fe3 s GLU 68 CO 0.00 0.25 1.11 -2.00 0.02 0.00 0.00 175.26 174.63 1fe3 s GLU 69 N 0.29 3.16 0.26 4.30 2.12 -1.26 -4.40 118.70 123.17 1fe3 s GLU 69 Ca 0.28 1.46 -0.21 0.00 0.36 0.00 0.00 54.97 56.85 1fe3 s GLU 69 Cb -0.16 -1.99 0.03 0.00 0.26 0.00 0.00 34.13 32.27 1fe3 s GLU 69 CO 0.13 -0.97 0.79 -0.59 -0.54 0.00 0.00 175.26 174.07 1fe3 s PHE 70 N -2.09 -0.14 -0.13 5.30 -0.12 0.12 -4.97 117.98 115.95 1fe3 s PHE 70 Ca 0.69 -0.31 -0.07 0.00 -0.05 0.00 0.00 56.93 57.18 1fe3 s PHE 70 Cb -0.21 0.71 -0.04 0.00 -0.63 0.00 0.00 43.02 42.85 1fe3 s PHE 70 CO 0.33 -1.18 0.14 -0.51 -0.05 0.00 0.00 175.22 173.96 1fe3 s ASP 71 N -2.96 6.37 -0.06 1.98 1.11 -1.26 -0.05 116.67 121.81 1fe3 s ASP 71 Ca 0.12 0.45 -0.02 0.00 0.18 0.00 0.00 52.55 53.27 1fe3 s ASP 71 Cb -0.05 -2.08 0.04 0.00 1.07 0.00 0.00 42.92 41.91 1fe3 s ASP 71 CO 0.06 0.38 0.12 -1.83 1.18 0.00 0.00 175.17 175.09 1fe3 s GLU 72 N -0.86 0.03 -0.57 8.23 -1.05 -0.84 -4.89 118.70 118.75 1fe3 s GLU 72 Ca 0.14 0.40 -0.21 0.00 -0.15 0.00 0.00 54.97 55.16 1fe3 s GLU 72 Cb -0.12 -0.26 0.07 0.00 -0.44 0.00 0.00 34.13 33.38 1fe3 s GLU 72 CO 0.03 -0.23 0.79 0.99 0.95 0.00 0.00 175.26 177.79 1fe3 s THR 73 N 1.63 4.63 0.67 1.83 2.01 -1.26 -0.39 115.64 124.77 1fe3 s THR 73 Ca -0.04 -0.39 -0.17 0.00 0.31 0.00 0.00 61.69 61.41 1fe3 s THR 73 Cb -0.12 -4.48 -0.01 0.00 0.01 0.00 0.00 72.50 67.91 1fe3 s THR 73 CO -0.05 -1.08 1.11 0.35 -0.69 0.00 0.00 174.62 174.25 1fe3 n THR 74 N 5.80 3.79 -0.30 -0.82 -2.24 0.14 -4.83 114.28 115.82 1fe3 n THR 74 Ca -0.05 -0.44 0.13 0.00 -2.27 0.00 0.00 64.05 61.43 1fe3 n THR 74 Cb 0.45 -1.26 0.31 0.00 -2.10 0.00 0.00 70.33 67.73 1fe3 n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1fe3 h ALA 75 N 0.14 1.40 -0.10 6.98 0.00 -1.96 0.61 119.26 126.33 1fe3 h ALA 75 Ca -0.49 0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.56 1fe3 h ALA 75 Cb 1.34 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 19.31 1fe3 h ALA 75 CO 0.50 -0.40 0.06 -0.40 0.00 0.00 0.00 179.25 179.01 1fe3 n ASP 76 N -5.11 2.66 0.00 0.00 3.85 -1.26 -4.87 116.55 111.82 1fe3 n ASP 76 Ca 0.22 -2.17 0.00 0.00 -0.71 0.00 0.00 54.79 52.14 1fe3 n ASP 76 Cb 0.68 -0.53 0.00 0.00 -1.35 0.00 0.00 41.12 39.91 1fe3 n ASP 76 CO 0.00 0.00 0.00 0.47 -1.01 0.00 0.00 177.20 176.66 1fe3 n ASP 77 N 0.24 0.00 -4.76 -1.12 9.92 0.21 -4.98 116.55 116.06 1fe3 n ASP 77 Ca 0.06 0.00 -0.39 0.00 -0.53 0.00 0.00 54.79 53.93 1fe3 n ASP 77 Cb 0.56 -0.28 0.03 0.00 -0.64 0.00 0.00 41.12 40.79 1fe3 n ASP 77 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1fe3 n ARG 78 N -1.89 2.04 -3.64 -1.24 1.74 -1.25 -4.61 116.66 107.80 1fe3 n ARG 78 Ca 0.00 0.73 -0.39 0.00 -0.77 0.00 0.00 57.85 57.42 1fe3 n ARG 78 Cb 0.00 -2.63 -0.11 0.00 -1.02 0.00 0.00 32.46 28.70 1fe3 n ARG 78 CO 0.00 0.00 0.00 -0.80 -1.52 0.00 0.00 177.63 175.31 1fe3 s ASN 79 N -0.65 5.61 0.44 0.55 0.01 -1.26 0.27 114.94 119.90 1fe3 s ASN 79 Ca 0.66 -0.64 0.07 0.00 -0.71 0.00 0.00 52.86 52.23 1fe3 s ASN 79 Cb -0.43 -2.01 -0.03 0.00 0.41 0.00 0.00 41.25 39.19 1fe3 s ASN 79 CO 0.54 -0.24 0.24 0.00 -1.51 0.00 0.00 177.10 176.12 1fe3 s LYS 81 N -4.00 2.00 0.22 0.00 -0.14 0.23 -1.99 119.74 116.06 1fe3 s LYS 81 Ca 0.38 -1.64 0.06 0.00 -1.36 0.00 0.00 55.97 53.42 1fe3 s LYS 81 Cb 0.02 -3.30 -0.04 0.00 -1.68 0.00 0.00 37.83 32.83 1fe3 s LYS 81 CO 0.22 -0.86 0.18 -1.12 -0.76 0.00 0.00 175.35 173.00 1fe3 s SER 82 N 1.35 5.54 -0.11 2.83 0.01 0.93 -1.34 113.70 122.91 1fe3 s SER 82 Ca 0.04 -0.21 -0.06 0.00 1.31 0.00 0.00 55.95 57.03 1fe3 s SER 82 Cb -0.21 -1.42 0.04 0.00 0.21 0.00 0.00 66.02 64.64 1fe3 s SER 82 CO -0.04 -0.00 0.26 -0.69 0.41 0.00 0.00 173.24 173.17 1fe3 s VAL 83 N -2.01 -0.03 -0.05 3.43 1.01 -0.78 0.16 120.40 122.13 1fe3 s VAL 83 Ca 0.32 0.11 0.03 0.00 0.00 0.00 0.00 61.98 62.44 1fe3 s VAL 83 Cb -0.09 -0.39 0.01 0.00 0.00 0.00 0.00 36.38 35.91 1fe3 s VAL 83 CO 0.24 0.04 -0.12 0.54 0.00 0.00 0.00 175.10 175.81 1fe3 s VAL 84 N 1.01 1.07 0.19 2.92 0.11 -1.26 -0.63 120.40 123.80 1fe3 s VAL 84 Ca -0.07 -0.47 0.03 0.00 -2.93 0.00 0.00 61.98 58.54 1fe3 s VAL 84 Cb -0.08 -0.97 -0.01 0.00 -1.53 0.00 0.00 36.38 33.79 1fe3 s VAL 84 CO -0.07 0.33 0.12 -1.54 -3.33 0.00 0.00 175.10 170.62 1fe3 n SER 85 N 3.61 0.15 -4.09 3.54 3.41 0.29 -0.55 113.62 119.98 1fe3 n SER 85 Ca -0.21 -2.14 -0.33 0.00 -0.26 0.00 0.00 58.87 55.93 1fe3 n SER 85 Cb 0.52 0.75 -0.14 0.00 -0.26 0.00 0.00 64.21 65.08 1fe3 n SER 85 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 1fe3 s LEU 86 N 0.00 4.06 -0.09 1.04 2.96 -1.26 -1.35 118.68 124.04 1fe3 s LEU 86 Ca 0.17 -1.62 0.02 0.00 -0.22 0.00 0.00 54.13 52.48 1fe3 s LEU 86 Cb 0.01 -1.64 0.19 0.00 0.50 0.00 0.00 46.19 45.26 1fe3 s LEU 86 CO 0.12 -0.29 1.05 0.47 -1.32 0.00 0.00 176.35 176.38 1fe3 n ASP 87 N 4.45 2.75 0.00 3.68 10.43 -1.17 -4.91 116.55 131.78 1fe3 n ASP 87 Ca -0.08 -2.34 0.00 0.00 2.57 0.00 0.00 54.79 54.94 1fe3 n ASP 87 Cb 0.42 -0.57 0.00 0.00 1.84 0.00 0.00 41.12 42.81 1fe3 n ASP 87 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 1fe3 n GLY 88 N 0.11 -0.52 4.81 0.44 0.00 -1.26 -4.72 105.19 104.06 1fe3 n GLY 88 Ca 0.12 -1.38 0.00 0.00 0.00 0.00 0.00 46.02 44.76 1fe3 n GLY 88 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1fe3 n ASP 89 N -0.55 0.00 -4.79 1.61 4.64 -1.26 -4.65 116.55 111.55 1fe3 n ASP 89 Ca 0.00 0.00 -0.34 0.00 -1.38 0.00 0.00 54.79 53.07 1fe3 n ASP 89 Cb 0.00 0.00 -0.03 0.00 -1.04 0.00 0.00 41.12 40.05 1fe3 n ASP 89 CO 0.00 0.00 0.00 -0.54 -0.82 0.00 0.00 177.20 175.84 1fe3 s LYS 90 N 0.00 3.69 -0.33 -0.67 1.02 -1.26 -4.80 119.74 117.39 1fe3 s LYS 90 Ca 0.00 1.38 -0.04 0.00 0.02 0.00 0.00 55.97 57.33 1fe3 s LYS 90 Cb 0.00 -2.08 0.05 0.00 -0.52 0.00 0.00 37.83 35.29 1fe3 s LYS 90 CO 0.00 -0.52 0.08 -1.17 -0.92 0.00 0.00 175.35 172.81 1fe3 s LEU 91 N -3.63 4.28 -0.03 3.17 0.20 -0.50 -3.06 118.68 119.11 1fe3 s LEU 91 Ca 0.68 -1.33 -0.12 0.00 0.69 0.00 0.00 54.13 54.05 1fe3 s LEU 91 Cb -0.17 -1.80 -0.05 0.00 -0.43 0.00 0.00 46.19 43.74 1fe3 s LEU 91 CO 0.22 -0.33 0.33 0.68 -0.29 0.00 0.00 176.35 176.96 1fe3 s VAL 92 N 1.30 5.18 -0.24 1.68 -7.23 -0.46 -1.25 120.40 119.38 1fe3 s VAL 92 Ca -0.02 0.63 -0.02 0.00 -1.81 0.00 0.00 61.98 60.76 1fe3 s VAL 92 Cb -0.20 -3.62 0.08 0.00 0.56 0.00 0.00 36.38 33.20 1fe3 s VAL 92 CO 0.00 0.58 0.06 -2.28 -0.31 0.00 0.00 175.10 173.15 1fe3 s HIS 93 N -1.08 1.24 -0.12 2.82 5.04 -0.61 -0.55 115.29 122.03 1fe3 s HIS 93 Ca 0.21 -1.17 -0.12 0.00 -1.54 0.00 0.00 55.06 52.45 1fe3 s HIS 93 Cb -0.15 -1.25 -0.05 0.00 0.04 0.00 0.00 32.58 31.17 1fe3 s HIS 93 CO 0.11 -0.72 0.27 0.42 -2.34 0.00 0.00 174.74 172.48 1fe3 s ILE 94 N 1.78 5.30 -0.14 0.89 -1.09 0.20 -0.35 121.20 127.78 1fe3 s ILE 94 Ca 0.03 0.50 0.00 0.00 -2.23 0.00 0.00 60.65 58.96 1fe3 s ILE 94 Cb -0.17 -3.58 0.02 0.00 -1.58 0.00 0.00 42.46 37.15 1fe3 s ILE 94 CO -0.16 0.48 -0.14 -1.10 -1.23 0.00 0.00 174.94 172.80 1fe3 s GLN 95 N -0.19 2.21 -0.14 2.79 -0.21 0.13 -1.87 119.66 122.38 1fe3 s GLN 95 Ca 0.17 -0.53 0.01 0.00 0.02 0.00 0.00 55.36 55.03 1fe3 s GLN 95 Cb -0.13 -2.04 -0.00 0.00 1.00 0.00 0.00 33.01 31.84 1fe3 s GLN 95 CO 0.05 -0.23 -0.17 0.15 -2.12 0.00 0.00 175.29 172.98 1fe3 s LYS 96 N 1.48 3.19 -0.10 2.91 1.02 -0.45 -1.75 119.74 126.04 1fe3 s LYS 96 Ca 0.04 -0.77 -0.04 0.00 0.02 0.00 0.00 55.97 55.22 1fe3 s LYS 96 Cb -0.13 -2.56 0.05 0.00 -0.52 0.00 0.00 37.83 34.68 1fe3 s LYS 96 CO -0.10 0.06 0.20 1.67 -0.92 0.00 0.00 175.35 176.26 1fe3 s TRP 97 N 0.69 -0.28 -0.41 3.18 -0.00 -0.95 -0.60 118.94 120.57 1fe3 s TRP 97 Ca -0.08 0.73 -0.04 0.00 -0.00 0.00 0.00 56.10 56.71 1fe3 s TRP 97 Cb -0.16 -0.11 0.01 0.00 -0.00 0.00 0.00 33.47 33.21 1fe3 s TRP 97 CO 0.02 -0.27 0.34 -0.40 -0.00 0.00 0.00 176.95 176.63 1fe3 n ASP 98 N 4.96 -2.69 0.00 -2.66 5.75 -1.26 -1.73 116.55 118.92 1fe3 n ASP 98 Ca -0.12 -0.45 0.00 0.00 -0.01 0.00 0.00 54.79 54.20 1fe3 n ASP 98 Cb 0.51 -0.87 0.00 0.00 -1.03 0.00 0.00 41.12 39.72 1fe3 n ASP 98 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1fe3 n GLY 99 N -0.93 1.43 3.84 6.12 0.00 -1.26 -4.95 105.19 109.44 1fe3 n GLY 99 Ca -0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.54 1fe3 n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1fe3 s LYS 100 N 0.00 3.96 0.03 1.61 -0.14 -0.70 -5.08 119.74 119.41 1fe3 s LYS 100 Ca 0.00 0.98 0.01 0.00 -1.36 0.00 0.00 55.97 55.60 1fe3 s LYS 100 Cb 0.00 -2.14 -0.02 0.00 -1.68 0.00 0.00 37.83 33.99 1fe3 s LYS 100 CO 0.00 -0.27 -0.06 -2.00 -0.76 0.00 0.00 175.35 172.27 1fe3 s GLU 101 N -4.00 0.42 0.02 1.68 2.12 -1.26 -2.24 118.70 115.45 1fe3 s GLU 101 Ca 0.59 -0.62 -0.15 0.00 0.36 0.00 0.00 54.97 55.15 1fe3 s GLU 101 Cb -0.10 -0.16 0.02 0.00 0.26 0.00 0.00 34.13 34.15 1fe3 s GLU 101 CO 0.30 0.02 0.32 -0.08 -0.54 0.00 0.00 175.26 175.28 1fe3 s THR 102 N -1.23 0.07 0.03 -1.70 -1.32 -0.72 -4.71 115.64 106.07 1fe3 s THR 102 Ca -0.10 -0.57 0.01 0.00 -1.21 0.00 0.00 61.69 59.81 1fe3 s THR 102 Cb -0.09 -0.83 -0.02 0.00 -1.51 0.00 0.00 72.50 70.05 1fe3 s THR 102 CO -0.00 -0.31 -0.05 0.54 -2.21 0.00 0.00 174.62 172.58 1fe3 s ASN 103 N -1.78 0.52 -0.24 8.08 2.20 -1.17 -0.69 114.94 121.87 1fe3 s ASN 103 Ca -0.08 -0.53 0.02 0.00 -0.94 0.00 0.00 52.86 51.32 1fe3 s ASN 103 Cb -0.02 0.07 0.06 0.00 -2.00 0.00 0.00 41.25 39.36 1fe3 s ASN 103 CO -0.00 -0.26 -0.08 -0.36 -2.94 0.00 0.00 177.10 173.45 1fe3 s PHE 104 N -1.48 2.74 -0.48 1.54 0.08 0.52 -2.33 117.98 118.57 1fe3 s PHE 104 Ca -0.13 -1.95 -0.12 0.00 0.12 0.00 0.00 56.93 54.85 1fe3 s PHE 104 Cb -0.10 -1.73 0.11 0.00 -0.57 0.00 0.00 43.02 40.74 1fe3 s PHE 104 CO -0.01 -0.81 0.38 0.08 -0.10 0.00 0.00 175.22 174.76 1fe3 s VAL 105 N 1.28 4.60 -0.06 -0.44 1.01 -1.20 -1.57 120.40 124.02 1fe3 s VAL 105 Ca -0.06 -1.57 -0.22 0.00 0.00 0.00 0.00 61.98 60.12 1fe3 s VAL 105 Cb -0.19 -3.94 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 1fe3 s VAL 105 CO -0.06 -0.74 0.64 -0.13 0.00 0.00 0.00 175.10 174.81 1fe3 s ARG 106 N 1.47 4.40 0.31 2.72 0.52 -0.38 -2.52 118.95 125.47 1fe3 s ARG 106 Ca 0.04 0.79 0.03 0.00 -0.52 0.00 0.00 55.73 56.07 1fe3 s ARG 106 Cb -0.27 -3.42 -0.06 0.00 0.52 0.00 0.00 34.95 31.73 1fe3 s ARG 106 CO 0.02 0.15 0.07 -1.21 0.02 0.00 0.00 175.30 174.35 1fe3 s GLU 107 N 0.53 1.59 -0.33 3.54 2.02 0.30 -1.41 118.70 124.94 1fe3 s GLU 107 Ca 0.34 -1.88 0.03 0.00 0.02 0.00 0.00 54.97 53.49 1fe3 s GLU 107 Cb -0.17 -0.66 0.10 0.00 0.10 0.00 0.00 34.13 33.49 1fe3 s GLU 107 CO 0.17 -0.23 0.05 0.42 0.02 0.00 0.00 175.26 175.68 1fe3 s ILE 108 N -3.44 2.05 -0.31 -1.63 -1.09 -1.26 -0.31 121.20 115.21 1fe3 s ILE 108 Ca 0.36 -2.16 -0.07 0.00 -2.23 0.00 0.00 60.65 56.55 1fe3 s ILE 108 Cb 0.08 -2.51 0.02 0.00 -1.58 0.00 0.00 42.46 38.47 1fe3 s ILE 108 CO 0.15 -0.58 0.10 -0.54 -1.23 0.00 0.00 174.94 172.84 1fe3 s LYS 109 N 1.02 3.00 -1.26 2.79 1.02 0.96 -4.57 119.74 122.70 1fe3 s LYS 109 Ca 0.10 -0.93 -0.17 0.00 0.02 0.00 0.00 55.97 54.99 1fe3 s LYS 109 Cb -0.19 -3.44 0.01 0.00 -0.52 0.00 0.00 37.83 33.69 1fe3 s LYS 109 CO -0.10 -0.51 0.61 -0.40 -0.92 0.00 0.00 175.35 174.03 1fe3 n ASP 110 N 4.88 -3.26 -1.14 2.83 5.75 -1.26 -1.87 116.55 122.47 1fe3 n ASP 110 Ca -0.14 -1.10 -0.15 0.00 -0.01 0.00 0.00 54.79 53.39 1fe3 n ASP 110 Cb 0.47 -2.76 -0.06 0.00 -1.03 0.00 0.00 41.12 37.74 1fe3 n ASP 110 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1fe3 n GLY 111 N -1.93 1.45 3.25 6.12 0.00 -1.26 -4.97 105.19 107.85 1fe3 n GLY 111 Ca -0.17 -0.07 -0.32 0.00 0.00 0.00 0.00 46.02 45.47 1fe3 n GLY 111 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1fe3 s LYS 112 N -3.23 2.72 -0.18 1.61 2.20 -0.78 -4.65 119.74 117.42 1fe3 s LYS 112 Ca 0.00 -0.89 -0.24 0.00 -0.36 0.00 0.00 55.97 54.48 1fe3 s LYS 112 Cb 0.00 -2.19 -0.01 0.00 -1.51 0.00 0.00 37.83 34.11 1fe3 s LYS 112 CO 0.00 0.30 0.80 1.41 -0.36 0.00 0.00 175.35 177.50 1fe3 s MET 113 N 0.04 4.27 -0.19 4.03 -2.45 -0.82 -0.03 119.30 124.14 1fe3 s MET 113 Ca -0.09 0.94 -0.02 0.00 -1.25 0.00 0.00 55.69 55.27 1fe3 s MET 113 Cb -0.15 -3.58 -0.00 0.00 1.25 0.00 0.00 34.83 32.34 1fe3 s MET 113 CO 0.06 -0.34 -0.10 0.14 1.05 0.00 0.00 175.02 175.83 1fe3 s VAL 114 N 2.21 2.99 -0.04 10.11 -7.23 0.58 -0.61 120.40 128.42 1fe3 s VAL 114 Ca 0.36 -0.63 -0.02 0.00 -1.81 0.00 0.00 61.98 59.88 1fe3 s VAL 114 Cb -0.16 -2.32 -0.04 0.00 0.56 0.00 0.00 36.38 34.42 1fe3 s VAL 114 CO 0.11 0.47 0.08 -0.32 -0.31 0.00 0.00 175.10 175.13 1fe3 s MET 115 N 1.23 3.11 -0.33 4.82 -2.45 -0.61 -0.54 119.30 124.53 1fe3 s MET 115 Ca 0.03 -0.42 -0.00 0.00 -1.25 0.00 0.00 55.69 54.05 1fe3 s MET 115 Cb -0.14 -2.90 0.11 0.00 1.25 0.00 0.00 34.83 33.15 1fe3 s MET 115 CO -0.04 0.68 0.12 0.95 1.05 0.00 0.00 175.02 177.78 1fe3 s THR 116 N -1.11 1.00 0.31 10.11 -4.23 -1.05 -0.35 115.64 120.32 1fe3 s THR 116 Ca 0.20 -1.62 -0.28 0.00 -1.18 0.00 0.00 61.69 58.81 1fe3 s THR 116 Cb -0.12 -1.75 -0.09 0.00 1.34 0.00 0.00 72.50 71.88 1fe3 s THR 116 CO 0.10 -0.71 1.08 -0.76 -0.54 0.00 0.00 174.62 173.79 1fe3 s LEU 117 N 1.38 4.45 -0.11 4.79 2.01 0.52 -3.25 118.68 128.47 1fe3 s LEU 117 Ca 0.11 2.20 -0.08 0.00 0.01 0.00 0.00 54.13 56.38 1fe3 s LEU 117 Cb -0.19 -3.77 0.04 0.00 0.01 0.00 0.00 46.19 42.28 1fe3 s LEU 117 CO -0.20 -0.23 0.28 0.28 1.01 0.00 0.00 176.35 177.49 1fe3 s THR 118 N -1.29 -0.02 -0.15 5.49 -1.32 -0.98 0.68 115.64 118.05 1fe3 s THR 118 Ca 0.48 0.08 -0.06 0.00 -1.21 0.00 0.00 61.69 60.98 1fe3 s THR 118 Cb -0.29 -0.42 0.07 0.00 -1.51 0.00 0.00 72.50 70.35 1fe3 s THR 118 CO 0.37 0.03 0.32 0.12 -2.21 0.00 0.00 174.62 173.26 1fe3 s PHE 119 N 0.83 -0.52 0.00 9.09 5.36 -0.91 -3.04 117.98 128.78 1fe3 s PHE 119 Ca -0.06 1.12 0.00 0.00 -0.96 0.00 0.00 56.93 57.03 1fe3 s PHE 119 Cb -0.07 0.11 0.00 0.00 -0.34 0.00 0.00 43.02 42.73 1fe3 s PHE 119 CO -0.05 -0.36 0.00 0.41 -1.46 0.00 0.00 175.22 173.76 1fe3 n GLY 120 N 4.94 3.03 1.64 13.12 0.00 -1.26 -1.42 105.19 125.23 1fe3 n GLY 120 Ca -0.14 -0.27 -0.16 0.00 0.00 0.00 0.00 46.02 45.45 1fe3 n GLY 120 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1fe3 n ASP 121 N 3.67 4.10 -4.05 1.61 5.68 -1.26 -4.88 116.55 121.42 1fe3 n ASP 121 Ca 0.00 -3.78 -0.32 0.00 -0.50 0.00 0.00 54.79 50.19 1fe3 n ASP 121 Cb 0.00 -0.61 -0.15 0.00 -1.14 0.00 0.00 41.12 39.22 1fe3 n ASP 121 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 1fe3 s VAL 122 N -3.93 2.24 0.12 2.12 0.11 -0.51 -5.11 120.40 115.44 1fe3 s VAL 122 Ca 0.50 -1.96 -0.02 0.00 -2.93 0.00 0.00 61.98 57.58 1fe3 s VAL 122 Cb 0.43 -2.48 -0.05 0.00 -1.53 0.00 0.00 36.38 32.75 1fe3 s VAL 122 CO 0.01 -0.29 0.30 -0.69 -3.33 0.00 0.00 175.10 171.10 1fe3 s VAL 123 N 1.01 5.28 0.05 2.04 1.01 -1.26 -2.15 120.40 126.38 1fe3 s VAL 123 Ca 0.00 -0.27 0.02 0.00 0.00 0.00 0.00 61.98 61.74 1fe3 s VAL 123 Cb -0.20 -3.65 -0.03 0.00 0.00 0.00 0.00 36.38 32.51 1fe3 s VAL 123 CO -0.06 0.04 -0.08 0.00 0.00 0.00 0.00 175.10 175.00 1fe3 s ALA 124 N -1.63 0.62 -0.01 5.51 0.00 0.21 -4.82 121.76 121.64 1fe3 s ALA 124 Ca 0.38 -0.83 0.02 0.00 0.00 0.00 0.00 51.96 51.53 1fe3 s ALA 124 Cb -0.12 0.06 -0.00 0.00 0.00 0.00 0.00 23.12 23.05 1fe3 s ALA 124 CO 0.27 -0.04 -0.07 0.08 0.00 0.00 0.00 175.76 176.00 1fe3 s VAL 125 N -1.63 0.57 0.11 0.00 1.01 0.15 -0.35 120.40 120.26 1fe3 s VAL 125 Ca -0.08 -0.30 0.07 0.00 0.00 0.00 0.00 61.98 61.67 1fe3 s VAL 125 Cb -0.08 -0.49 -0.03 0.00 0.00 0.00 0.00 36.38 35.77 1fe3 s VAL 125 CO -0.00 0.17 -0.17 -0.13 0.00 0.00 0.00 175.10 174.97 1fe3 s ARG 126 N -0.10 1.02 0.00 2.72 1.81 0.53 -0.35 118.95 124.58 1fe3 s ARG 126 Ca 0.02 -1.15 0.07 0.00 -1.72 0.00 0.00 55.73 52.95 1fe3 s ARG 126 Cb -0.04 -1.08 -0.02 0.00 -0.45 0.00 0.00 34.95 33.37 1fe3 s ARG 126 CO -0.00 0.23 -0.23 -1.01 -0.68 0.00 0.00 175.30 173.61 1fe3 s HIS 127 N -1.57 2.01 -0.01 -0.53 3.76 0.95 -1.57 115.29 118.34 1fe3 s HIS 127 Ca 0.06 -0.38 0.02 0.00 -0.15 0.00 0.00 55.06 54.61 1fe3 s HIS 127 Cb -0.08 -1.27 -0.00 0.00 1.11 0.00 0.00 32.58 32.34 1fe3 s HIS 127 CO 0.04 0.01 -0.08 0.71 -0.85 0.00 0.00 174.74 174.56 1fe3 s TYR 128 N -0.61 0.76 -0.16 1.40 2.02 0.22 -1.42 117.35 119.57 1fe3 s TYR 128 Ca 0.09 -0.15 -0.01 0.00 -0.37 0.00 0.00 57.07 56.62 1fe3 s TYR 128 Cb -0.09 -0.51 -0.01 0.00 -0.40 0.00 0.00 41.96 40.95 1fe3 s TYR 128 CO -0.00 -0.04 -0.10 -1.21 -1.57 0.00 0.00 175.55 172.63 1fe3 s GLU 129 N -0.07 3.36 -0.43 -0.62 2.02 0.68 -1.94 118.70 121.70 1fe3 s GLU 129 Ca 0.01 -0.67 -0.27 0.00 0.02 0.00 0.00 54.97 54.06 1fe3 s GLU 129 Cb -0.05 -2.76 -0.03 0.00 0.10 0.00 0.00 34.13 31.39 1fe3 s GLU 129 CO -0.00 0.05 1.96 0.21 0.02 0.00 0.00 175.26 177.49 1fe3 s LYS 130 N 0.79 2.90 0.00 1.61 2.20 -1.26 -2.35 119.74 123.63 1fe3 s LYS 130 Ca -0.04 1.23 0.14 0.00 -0.36 0.00 0.00 55.97 56.94 1fe3 s LYS 130 Cb -0.15 -4.34 0.11 0.00 -1.51 0.00 0.00 37.83 31.95 1fe3 s LYS 130 CO 0.01 -2.38 0.95 0.00 -0.36 0.00 0.00 175.35 173.58