#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k0f h GLU 2 N 0.00 0.57 -0.92 1.09 4.81 -2.05 -1.35 114.58 116.72 2k0f h GLU 2 Ca 0.00 -0.03 0.18 0.00 -0.13 0.00 0.00 59.36 59.38 2k0f h GLU 2 Cb 0.00 -0.13 -0.08 0.00 0.63 0.00 0.00 28.75 29.18 2k0f h GLU 2 CO 0.00 0.37 0.60 1.05 -0.73 0.00 0.00 179.01 180.30 2k0f h GLU 3 N 0.58 0.56 0.17 1.92 4.11 -2.05 -0.58 114.58 119.29 2k0f h GLU 3 Ca 0.46 -0.03 -0.32 0.00 0.07 0.00 0.00 59.36 59.54 2k0f h GLU 3 Cb 0.66 -0.13 0.01 0.00 0.50 0.00 0.00 28.75 29.80 2k0f h GLU 3 CO -0.37 0.37 -1.50 1.96 0.07 0.00 0.00 179.01 179.54 2k0f h GLN 4 N 0.58 0.36 -0.84 1.06 4.20 -1.70 -2.91 115.11 115.86 2k0f h GLN 4 Ca 0.49 -0.62 -0.02 0.00 0.06 0.00 0.00 58.65 58.56 2k0f h GLN 4 Cb 0.96 0.23 -0.04 0.00 0.30 0.00 0.00 27.48 28.94 2k0f h GLN 4 CO -0.23 1.27 0.44 0.82 -0.67 0.00 0.00 178.83 180.45 2k0f h ILE 5 N 0.10 1.25 -0.50 2.54 1.08 -1.06 -1.33 117.51 119.59 2k0f h ILE 5 Ca -0.24 -0.66 -0.01 0.00 -0.39 0.00 0.00 64.86 63.56 2k0f h ILE 5 Cb 2.07 0.13 -0.02 0.00 -3.07 0.00 0.00 36.82 35.93 2k0f h ILE 5 CO 0.21 0.29 0.27 0.00 -0.69 0.00 0.00 178.15 178.22 2k0f h ALA 6 N 1.29 0.64 -0.13 1.87 0.00 -1.21 -1.85 119.26 119.87 2k0f h ALA 6 Ca 0.29 -0.09 -0.17 0.00 0.00 0.00 0.00 54.91 54.94 2k0f h ALA 6 Cb 0.06 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 2k0f h ALA 6 CO -0.04 0.16 -0.63 1.49 0.00 0.00 0.00 179.25 180.23 2k0f h GLU 7 N 0.66 0.46 -0.40 0.00 4.57 -1.18 -1.18 114.58 117.51 2k0f h GLU 7 Ca 0.17 -0.33 -0.10 0.00 -1.18 0.00 0.00 59.36 57.92 2k0f h GLU 7 Cb 0.06 0.05 -0.02 0.00 -0.16 0.00 0.00 28.75 28.69 2k0f h GLU 7 CO -0.03 0.95 -0.17 0.74 -1.18 0.00 0.00 179.01 179.32 2k0f h PHE 8 N 0.34 0.85 0.00 0.92 0.04 -1.17 -2.66 116.94 115.26 2k0f h PHE 8 Ca -0.01 -0.18 -0.07 0.00 2.80 0.00 0.00 57.97 60.51 2k0f h PHE 8 Cb 1.19 -0.21 -0.01 0.00 2.20 0.00 0.00 35.95 39.12 2k0f h PHE 8 CO 0.04 0.88 -0.36 -0.22 -0.60 0.00 0.00 178.31 178.06 2k0f h LYS 9 N 0.68 0.00 -0.12 1.51 3.64 -0.48 -0.54 116.57 121.25 2k0f h LYS 9 Ca 0.10 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.46 2k0f h LYS 9 Cb 0.67 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.48 2k0f h LYS 9 CO 0.05 0.36 -0.03 1.49 -2.27 0.00 0.00 179.45 179.04 2k0f h GLU 10 N 0.00 0.24 -0.48 1.90 4.81 -1.24 -2.73 114.58 117.07 2k0f h GLU 10 Ca -0.00 -0.09 -0.10 0.00 -0.13 0.00 0.00 59.36 59.04 2k0f h GLU 10 Cb 0.94 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.29 2k0f h GLU 10 CO 0.05 0.54 -0.09 0.00 -0.73 0.00 0.00 179.01 178.78 2k0f h ALA 11 N 0.69 0.94 -0.92 2.92 0.00 -1.17 -0.71 119.26 121.01 2k0f h ALA 11 Ca 0.03 -0.32 0.20 0.00 0.00 0.00 0.00 54.91 54.82 2k0f h ALA 11 Cb 0.45 -0.19 -0.11 0.00 0.00 0.00 0.00 17.79 17.94 2k0f h ALA 11 CO 0.01 0.62 0.48 0.35 0.00 0.00 0.00 179.25 180.72 2k0f h PHE 12 N 0.78 0.83 -0.00 0.00 3.57 -1.18 -2.54 116.94 118.40 2k0f h PHE 12 Ca 0.13 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.67 2k0f h PHE 12 Cb 0.59 -0.22 0.00 0.00 2.79 0.00 0.00 35.95 39.10 2k0f h PHE 12 CO 0.03 0.09 -0.08 0.43 -2.23 0.00 0.00 178.31 176.56 2k0f n SER 13 N -4.91 0.12 0.25 0.41 7.64 -0.35 -2.87 113.62 113.90 2k0f n SER 13 Ca 0.22 0.14 0.15 0.00 1.01 0.00 0.00 58.87 60.38 2k0f n SER 13 Cb 0.59 -0.31 0.45 0.00 -1.01 0.00 0.00 64.21 63.93 2k0f n SER 13 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 2k0f h LEU 14 N 0.07 0.00 0.00 -3.43 5.85 -0.90 -2.70 115.31 114.20 2k0f h LEU 14 Ca 0.00 0.00 -0.07 0.00 0.84 0.00 0.00 57.88 58.65 2k0f h LEU 14 Cb 0.44 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.46 2k0f h LEU 14 CO 0.00 0.02 -0.68 -0.26 -0.34 0.00 0.00 178.44 177.18 2k0f h PHE 15 N 0.00 0.00 -2.90 1.25 -1.00 -1.66 -3.46 116.94 109.18 2k0f h PHE 15 Ca -0.00 0.00 -0.55 0.00 2.81 0.00 0.00 57.97 60.23 2k0f h PHE 15 Cb 0.74 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 40.28 2k0f h PHE 15 CO 0.00 0.29 0.87 0.34 -1.61 0.00 0.00 178.31 178.20 2k0f s ASP 16 N -6.03 6.90 0.06 2.17 -1.08 -1.02 -4.73 116.67 112.95 2k0f s ASP 16 Ca 0.02 1.92 0.03 0.00 -0.52 0.00 0.00 52.55 54.00 2k0f s ASP 16 Cb 0.08 -2.55 -0.24 0.00 -1.46 0.00 0.00 42.92 38.75 2k0f s ASP 16 CO 0.75 -0.74 1.07 0.07 0.52 0.00 0.00 175.17 176.84 2k0f h LYS 17 N 8.17 0.11 0.00 4.34 2.10 -1.88 -3.39 116.57 126.01 2k0f h LYS 17 Ca -0.33 -0.19 -0.10 0.00 -2.00 0.00 0.00 60.65 58.03 2k0f h LYS 17 Cb 1.15 0.07 -0.02 0.00 -0.90 0.00 0.00 32.23 32.53 2k0f h LYS 17 CO 0.93 1.00 -0.84 -0.25 -2.00 0.00 0.00 179.45 178.29 2k0f n ASP 18 N -3.36 1.83 0.00 7.07 8.00 -1.26 -5.05 116.55 123.78 2k0f n ASP 18 Ca -0.08 0.55 0.00 0.00 0.71 0.00 0.00 54.79 55.97 2k0f n ASP 18 Cb 1.00 -0.91 0.00 0.00 -0.02 0.00 0.00 41.12 41.18 2k0f n ASP 18 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2k0f n GLY 19 N 1.54 1.90 0.00 0.44 0.00 -1.26 -5.10 105.19 102.71 2k0f n GLY 19 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.84 2k0f n GLY 19 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2k0f n ASP 20 N 0.00 0.00 0.00 1.61 5.75 -1.26 -5.06 116.55 117.58 2k0f n ASP 20 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 2k0f n ASP 20 Cb 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.09 2k0f n ASP 20 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2k0f n GLY 21 N 2.61 0.00 3.59 6.12 0.00 -1.26 -5.14 105.19 111.11 2k0f n GLY 21 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 2k0f n GLY 21 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2k0f s THR 22 N 0.00 3.75 -0.28 2.61 -4.23 -1.26 -4.52 115.64 111.72 2k0f s THR 22 Ca 0.00 -0.46 -0.04 0.00 -1.18 0.00 0.00 61.69 60.01 2k0f s THR 22 Cb 0.00 -2.54 0.02 0.00 1.34 0.00 0.00 72.50 71.32 2k0f s THR 22 CO 0.00 0.60 0.02 -0.63 -0.54 0.00 0.00 174.62 174.06 2k0f s ILE 23 N -0.78 3.44 0.60 2.99 -1.09 -0.49 -4.92 121.20 120.96 2k0f s ILE 23 Ca 0.12 -0.89 -0.09 0.00 -2.23 0.00 0.00 60.65 57.56 2k0f s ILE 23 Cb -0.11 -2.78 -0.02 0.00 -1.58 0.00 0.00 42.46 37.97 2k0f s ILE 23 CO 0.02 0.11 0.96 0.42 -1.23 0.00 0.00 174.94 175.22 2k0f s THR 24 N 1.41 4.26 0.27 2.92 -4.23 -1.26 -2.58 115.64 116.43 2k0f s THR 24 Ca 0.01 0.46 0.26 0.00 -1.18 0.00 0.00 61.69 61.23 2k0f s THR 24 Cb -0.17 -3.69 0.26 0.00 1.34 0.00 0.00 72.50 70.23 2k0f s THR 24 CO -0.01 -0.82 1.94 0.71 -0.54 0.00 0.00 174.62 175.90 2k0f h THR 25 N -0.25 0.57 -0.69 3.99 1.35 -1.95 -1.17 112.91 114.75 2k0f h THR 25 Ca -0.45 -0.86 -0.06 0.00 -0.55 0.00 0.00 66.41 64.49 2k0f h THR 25 Cb 1.22 1.58 -0.03 0.00 -1.73 0.00 0.00 68.15 69.19 2k0f h THR 25 CO 0.62 0.18 0.21 0.11 -0.25 0.00 0.00 175.52 176.39 2k0f h LYS 26 N 0.00 1.07 -0.38 4.72 1.57 -1.97 0.51 116.57 122.09 2k0f h LYS 26 Ca -0.00 -0.22 -0.06 0.00 -1.87 0.00 0.00 60.65 58.50 2k0f h LYS 26 Cb 0.56 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.69 2k0f h LYS 26 CO 0.02 0.92 0.00 0.93 -0.57 0.00 0.00 179.45 180.75 2k0f h GLU 27 N 1.03 0.60 0.00 3.15 5.08 -1.54 -1.82 114.58 121.08 2k0f h GLU 27 Ca 0.23 -0.14 -0.16 0.00 -1.00 0.00 0.00 59.36 58.29 2k0f h GLU 27 Cb 0.30 -0.08 0.01 0.00 0.50 0.00 0.00 28.75 29.48 2k0f h GLU 27 CO -0.01 0.63 -0.62 -0.07 -1.00 0.00 0.00 179.01 177.94 2k0f h LEU 28 N 0.57 0.53 -0.82 1.33 3.38 -1.27 -3.34 115.31 115.70 2k0f h LEU 28 Ca 0.12 -0.77 -0.09 0.00 0.09 0.00 0.00 57.88 57.23 2k0f h LEU 28 Cb 0.37 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.93 2k0f h LEU 28 CO 0.01 1.23 -0.12 1.23 0.09 0.00 0.00 178.44 180.89 2k0f h GLY 29 N -0.11 0.82 1.01 0.83 0.00 0.29 -2.22 103.07 103.70 2k0f h GLY 29 Ca -0.08 -0.62 0.01 0.00 0.00 0.00 0.00 47.33 46.64 2k0f h GLY 29 CO 0.12 0.57 0.64 -0.84 0.00 0.00 0.00 176.54 177.03 2k0f h THR 30 N 0.68 1.26 -0.00 4.70 2.02 -1.50 -2.94 112.91 117.12 2k0f h THR 30 Ca 0.12 -0.48 -0.00 0.00 0.77 0.00 0.00 66.41 66.82 2k0f h THR 30 Cb 0.59 -0.18 -0.00 0.00 -1.74 0.00 0.00 68.15 66.82 2k0f h THR 30 CO 0.04 0.25 0.00 0.58 0.37 0.00 0.00 175.52 176.76 2k0f h VAL 31 N 1.33 1.22 -0.66 3.16 2.07 -1.59 -2.47 116.25 119.31 2k0f h VAL 31 Ca 0.36 -0.66 0.02 0.00 0.82 0.00 0.00 66.70 67.24 2k0f h VAL 31 Cb -0.14 1.66 -0.04 0.00 -1.52 0.00 0.00 31.29 31.26 2k0f h VAL 31 CO -0.08 0.17 0.43 0.24 0.02 0.00 0.00 177.57 178.35 2k0f h MET 32 N -0.27 0.83 -0.37 1.57 2.86 -1.46 0.78 114.93 118.87 2k0f h MET 32 Ca 0.00 -0.05 -0.11 0.00 -2.06 0.00 0.00 59.70 57.48 2k0f h MET 32 Cb 0.28 -0.19 -0.01 0.00 0.06 0.00 0.00 31.60 31.74 2k0f h MET 32 CO 0.00 0.55 -0.21 -0.09 1.06 0.00 0.00 176.91 178.22 2k0f h ARG 33 N 0.86 0.73 -0.50 1.72 2.43 -1.32 0.04 114.38 118.32 2k0f h ARG 33 Ca 0.25 -0.28 -0.11 0.00 -0.81 0.00 0.00 59.98 59.03 2k0f h ARG 33 Cb -0.05 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.44 2k0f h ARG 33 CO -0.07 0.88 -0.13 0.77 -1.51 0.00 0.00 179.97 179.90 2k0f h SER 34 N 0.64 0.95 0.38 -3.80 0.02 -0.56 -3.26 113.55 107.92 2k0f h SER 34 Ca 0.09 -0.31 -0.02 0.00 -0.84 0.00 0.00 61.79 60.71 2k0f h SER 34 Cb 0.70 -0.26 0.00 0.00 0.14 0.00 0.00 62.40 62.99 2k0f h SER 34 CO 0.05 1.08 -0.18 -0.07 -1.14 0.00 0.00 176.83 176.56 2k0f h LEU 35 N 0.84 -0.44 0.00 5.07 3.38 -0.71 -3.46 115.31 120.00 2k0f h LEU 35 Ca 0.13 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.11 2k0f h LEU 35 Cb 0.67 0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.54 2k0f h LEU 35 CO 0.05 -0.31 0.00 0.61 0.09 0.00 0.00 178.44 178.88 2k0f n GLY 36 N -1.25 0.00 2.93 0.83 0.00 -0.03 -5.06 105.19 102.60 2k0f n GLY 36 Ca -0.06 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.84 2k0f n GLY 36 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2k0f s GLN 37 N 0.00 0.09 -0.57 1.61 -2.07 -1.03 -4.98 119.66 112.70 2k0f s GLN 37 Ca 0.00 -0.01 -0.02 0.00 -1.82 0.00 0.00 55.36 53.51 2k0f s GLN 37 Cb 0.00 0.04 0.15 0.00 -1.09 0.00 0.00 33.01 32.11 2k0f s GLN 37 CO 0.00 -0.01 0.37 1.21 -1.32 0.00 0.00 175.29 175.54 2k0f s ASN 38 N -0.15 5.08 0.51 12.60 2.47 -1.26 -2.74 114.94 131.44 2k0f s ASN 38 Ca -0.02 -2.76 -0.18 0.00 0.42 0.00 0.00 52.86 50.32 2k0f s ASN 38 Cb -0.01 -1.81 -0.08 0.00 -1.45 0.00 0.00 41.25 37.90 2k0f s ASN 38 CO 0.00 -0.37 0.99 -2.16 -3.72 0.00 0.00 177.10 171.85 2k0f s PRO 39 N 0.07 3.90 0.37 0.43 0.04 -1.26 -5.08 135.00 133.47 2k0f s PRO 39 Ca 0.16 1.05 -0.25 0.00 0.04 0.00 0.00 61.00 62.00 2k0f s PRO 39 Cb -0.21 -2.13 -0.09 0.00 0.04 0.00 0.00 34.50 32.11 2k0f s PRO 39 CO -0.03 -0.31 1.06 0.95 0.04 0.00 0.00 177.00 178.70 2k0f s THR 40 N -2.47 3.68 0.45 1.26 -4.23 -1.26 -4.98 115.64 108.09 2k0f s THR 40 Ca 0.61 1.37 0.22 0.00 -1.18 0.00 0.00 61.69 62.71 2k0f s THR 40 Cb -0.11 -3.75 0.25 0.00 1.34 0.00 0.00 72.50 70.23 2k0f s THR 40 CO 0.28 0.09 2.05 -0.08 -0.54 0.00 0.00 174.62 176.42 2k0f h GLU 41 N 2.80 0.00 0.05 3.99 4.81 -1.98 -1.78 114.58 122.47 2k0f h GLU 41 Ca -0.48 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 58.78 2k0f h GLU 41 Cb 1.21 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 30.54 2k0f h GLU 41 CO 0.63 0.14 -0.42 0.00 -0.73 0.00 0.00 179.01 178.64 2k0f h ALA 42 N 1.86 -0.69 -0.46 2.92 0.00 -1.98 -0.36 119.26 120.55 2k0f h ALA 42 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.86 2k0f h ALA 42 Cb 0.30 0.72 -0.02 0.00 0.00 0.00 0.00 17.79 18.78 2k0f h ALA 42 CO 0.02 -0.96 0.30 1.05 0.00 0.00 0.00 179.25 179.65 2k0f h GLU 43 N -0.60 0.61 -0.06 0.00 4.11 -1.82 -1.10 114.58 115.72 2k0f h GLU 43 Ca 0.04 -0.04 -0.21 0.00 0.07 0.00 0.00 59.36 59.22 2k0f h GLU 43 Cb 0.66 -0.14 0.01 0.00 0.50 0.00 0.00 28.75 29.79 2k0f h GLU 43 CO -0.28 0.41 -0.78 1.25 0.07 0.00 0.00 179.01 179.68 2k0f h LEU 44 N 0.62 0.79 -0.19 3.06 5.85 -1.39 -2.08 115.31 121.97 2k0f h LEU 44 Ca 0.17 -0.70 -0.01 0.00 0.84 0.00 0.00 57.88 58.18 2k0f h LEU 44 Cb -0.06 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 40.72 2k0f h LEU 44 CO -0.04 1.37 0.07 -0.61 -0.34 0.00 0.00 178.44 178.90 2k0f h GLN 45 N 0.27 0.29 -0.70 1.25 5.75 -1.09 -1.14 115.11 119.75 2k0f h GLN 45 Ca -0.08 -0.05 0.15 0.00 -0.15 0.00 0.00 58.65 58.52 2k0f h GLN 45 Cb 1.44 -0.05 -0.12 0.00 1.07 0.00 0.00 27.48 29.83 2k0f h GLN 45 CO 0.16 0.37 0.04 0.22 -2.65 0.00 0.00 178.83 176.96 2k0f h ASP 46 N 0.15 -0.25 0.05 -0.69 3.58 -1.02 0.19 116.42 118.43 2k0f h ASP 46 Ca 0.06 0.17 -0.00 0.00 0.42 0.00 0.00 57.03 57.68 2k0f h ASP 46 Cb 0.19 0.29 0.00 0.00 1.72 0.00 0.00 39.33 41.52 2k0f h ASP 46 CO -0.00 -0.13 -0.03 0.24 -2.88 0.00 0.00 179.24 176.44 2k0f h MET 47 N 0.14 -0.07 0.00 0.28 2.86 -1.34 -3.07 114.93 113.74 2k0f h MET 47 Ca 0.38 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.99 2k0f h MET 47 Cb 0.64 0.02 -0.01 0.00 0.06 0.00 0.00 31.60 32.31 2k0f h MET 47 CO -0.58 0.05 -0.17 0.82 1.06 0.00 0.00 176.91 178.09 2k0f h ILE 48 N -0.17 0.83 -0.47 -1.22 1.08 0.17 0.54 117.51 118.26 2k0f h ILE 48 Ca -0.01 -0.65 -0.03 0.00 -0.39 0.00 0.00 64.86 63.79 2k0f h ILE 48 Cb 0.15 1.38 -0.02 0.00 -3.07 0.00 0.00 36.82 35.25 2k0f h ILE 48 CO 0.01 0.16 0.16 0.78 -0.69 0.00 0.00 178.15 178.58 2k0f h ASN 49 N 0.00 0.62 1.35 1.72 2.35 -0.61 0.12 115.58 121.15 2k0f h ASN 49 Ca -0.00 -0.08 -0.05 0.00 -0.55 0.00 0.00 56.30 55.62 2k0f h ASN 49 Cb 0.37 -0.16 -0.01 0.00 0.05 0.00 0.00 38.32 38.57 2k0f h ASN 49 CO 0.02 0.59 -0.66 -0.33 -1.65 0.00 0.00 177.43 175.39 2k0f h GLU 50 N 0.68 0.00 0.00 0.81 5.08 -0.87 -3.13 114.58 117.15 2k0f h GLU 50 Ca 0.16 0.00 -0.21 0.00 -1.00 0.00 0.00 59.36 58.31 2k0f h GLU 50 Cb 0.18 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.39 2k0f h GLU 50 CO -0.01 0.13 -1.19 0.28 -1.00 0.00 0.00 179.01 177.23 2k0f h VAL 51 N 0.00 1.10 -3.25 3.13 2.07 -1.02 -3.46 116.25 114.81 2k0f h VAL 51 Ca -0.03 -2.75 -0.54 0.00 0.82 0.00 0.00 66.70 64.21 2k0f h VAL 51 Cb 1.16 2.50 -0.00 0.00 -1.52 0.00 0.00 31.29 33.43 2k0f h VAL 51 CO 0.02 0.63 0.51 -0.62 0.02 0.00 0.00 177.57 178.12 2k0f s ASP 52 N -6.32 7.16 0.07 0.57 2.15 0.40 -4.81 116.67 115.88 2k0f s ASP 52 Ca -0.01 1.91 0.19 0.00 0.43 0.00 0.00 52.55 55.08 2k0f s ASP 52 Cb 0.09 -2.58 -0.14 0.00 -0.30 0.00 0.00 42.92 39.99 2k0f s ASP 52 CO 0.81 -0.41 0.77 0.00 -0.17 0.00 0.00 175.17 176.16 2k0f n ALA 53 N 3.94 2.22 0.18 3.66 0.00 -1.26 -4.55 120.51 124.69 2k0f n ALA 53 Ca 0.08 -0.51 -0.08 0.00 0.00 0.00 0.00 53.44 52.93 2k0f n ALA 53 Cb 0.48 -0.91 -0.04 0.00 0.00 0.00 0.00 19.45 18.98 2k0f n ALA 53 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 2k0f h ASP 54 N 0.00 -0.44 0.00 0.00 3.32 -1.92 -3.49 116.42 113.89 2k0f h ASP 54 Ca -0.12 0.02 0.00 0.00 0.02 0.00 0.00 57.03 56.94 2k0f h ASP 54 Cb 1.37 0.11 0.00 0.00 0.22 0.00 0.00 39.33 41.03 2k0f h ASP 54 CO 0.02 -0.05 0.00 0.61 -1.72 0.00 0.00 179.24 178.10 2k0f n GLY 55 N 0.37 1.38 0.05 2.75 0.00 -1.26 -5.04 105.19 103.45 2k0f n GLY 55 Ca -0.06 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.91 2k0f n GLY 55 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 2k0f n ASN 56 N 0.00 2.09 -0.02 1.61 0.23 -1.26 -5.05 115.26 112.86 2k0f n ASN 56 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 2k0f n ASN 56 Cb 0.00 0.89 0.00 0.00 -2.08 0.00 0.00 39.78 38.59 2k0f n ASN 56 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2k0f n GLY 57 N 2.21 0.83 3.17 4.83 0.00 -1.26 -5.08 105.19 109.89 2k0f n GLY 57 Ca -0.17 -0.63 -0.19 0.00 0.00 0.00 0.00 46.02 45.02 2k0f n GLY 57 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2k0f s THR 58 N -2.04 1.17 -0.10 2.61 -4.23 -1.26 -4.75 115.64 107.04 2k0f s THR 58 Ca 0.00 -1.21 -0.02 0.00 -1.18 0.00 0.00 61.69 59.27 2k0f s THR 58 Cb 0.00 -1.09 -0.03 0.00 1.34 0.00 0.00 72.50 72.72 2k0f s THR 58 CO 0.00 -0.13 0.00 -0.51 -0.54 0.00 0.00 174.62 173.45 2k0f s ILE 59 N -1.11 4.32 0.41 2.99 2.07 -1.06 -4.81 121.20 124.01 2k0f s ILE 59 Ca 0.00 -0.24 0.07 0.00 -1.41 0.00 0.00 60.65 59.08 2k0f s ILE 59 Cb -0.09 -2.83 -0.05 0.00 0.13 0.00 0.00 42.46 39.62 2k0f s ILE 59 CO 0.02 0.59 0.20 -1.81 -1.91 0.00 0.00 174.94 172.03 2k0f s ASP 60 N -0.70 4.50 0.20 4.50 1.01 -1.26 -1.39 116.67 123.52 2k0f s ASP 60 Ca 0.11 -1.04 -0.11 0.00 0.71 0.00 0.00 52.55 52.22 2k0f s ASP 60 Cb -0.12 -0.48 0.27 0.00 1.01 0.00 0.00 42.92 43.60 2k0f s ASP 60 CO 0.02 -0.56 1.69 0.15 0.21 0.00 0.00 175.17 176.68 2k0f h PHE 61 N 1.37 0.11 0.00 4.23 3.57 -1.98 -0.57 116.94 123.66 2k0f h PHE 61 Ca -0.43 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.11 2k0f h PHE 61 Cb 1.25 0.04 0.00 0.00 2.79 0.00 0.00 35.95 40.03 2k0f h PHE 61 CO 0.62 -0.07 0.00 -0.35 -2.23 0.00 0.00 178.31 176.28 2k0f n PRO 62 N -5.18 0.87 -0.14 6.41 -0.04 -1.26 -0.28 135.00 135.40 2k0f n PRO 62 Ca 0.08 0.00 -0.29 0.00 -0.04 0.00 0.00 63.50 63.25 2k0f n PRO 62 Cb 0.31 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.17 2k0f n PRO 62 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2k0f n GLU 63 N -1.03 0.59 -0.14 0.54 1.02 -1.00 -3.11 120.64 117.50 2k0f n GLU 63 Ca 0.21 0.30 -0.11 0.00 -0.02 0.00 0.00 57.16 57.54 2k0f n GLU 63 Cb 0.11 -1.52 -0.08 0.00 -0.02 0.00 0.00 31.44 29.93 2k0f n GLU 63 CO 0.00 0.00 0.00 0.35 1.18 0.00 0.00 177.13 178.66 2k0f h PHE 64 N -1.00 -1.42 -0.00 -0.32 3.57 -1.12 -1.87 116.94 114.77 2k0f h PHE 64 Ca -0.66 0.07 0.03 0.00 3.53 0.00 0.00 57.97 60.94 2k0f h PHE 64 Cb 1.58 0.67 -0.05 0.00 2.79 0.00 0.00 35.95 40.94 2k0f h PHE 64 CO -0.07 -0.39 -0.31 1.25 -2.23 0.00 0.00 178.31 176.56 2k0f h LEU 65 N -0.28 -0.94 -2.36 0.59 5.85 -0.83 1.00 115.31 118.33 2k0f h LEU 65 Ca 0.07 0.12 -0.00 0.00 0.84 0.00 0.00 57.88 58.91 2k0f h LEU 65 Cb 0.47 0.38 -0.00 0.00 0.37 0.00 0.00 40.66 41.87 2k0f h LEU 65 CO -0.52 -0.38 -0.01 0.74 -0.34 0.00 0.00 178.44 177.93 2k0f h THR 66 N -0.46 0.61 0.35 1.05 2.02 -1.51 -0.03 112.91 114.93 2k0f h THR 66 Ca 0.06 -0.04 -0.02 0.00 0.77 0.00 0.00 66.41 67.18 2k0f h THR 66 Cb 0.55 1.03 0.00 0.00 -1.74 0.00 0.00 68.15 67.99 2k0f h THR 66 CO -0.26 0.01 -0.17 -0.03 0.37 0.00 0.00 175.52 175.44 2k0f h MET 67 N 0.00 -0.45 -0.12 6.66 1.85 -0.82 -3.39 114.93 118.65 2k0f h MET 67 Ca -0.00 0.03 -0.08 0.00 -0.61 0.00 0.00 59.70 59.04 2k0f h MET 67 Cb 0.03 0.10 -0.01 0.00 0.43 0.00 0.00 31.60 32.15 2k0f h MET 67 CO 0.00 -0.20 -0.30 0.52 -0.40 0.00 0.00 176.91 176.53 2k0f h MET 68 N -1.06 0.23 -0.01 0.39 2.86 -0.14 -3.19 114.93 114.02 2k0f h MET 68 Ca -0.05 -0.09 0.00 0.00 -2.06 0.00 0.00 59.70 57.51 2k0f h MET 68 Cb 0.46 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.11 2k0f h MET 68 CO 0.08 0.51 -0.16 0.00 1.06 0.00 0.00 176.91 178.40 2k0f n ALA 69 N -2.48 2.89 -2.07 6.32 0.00 -0.09 -4.82 120.51 120.26 2k0f n ALA 69 Ca -0.01 -0.46 -0.35 0.00 0.00 0.00 0.00 53.44 52.62 2k0f n ALA 69 Cb 0.39 -1.09 -0.06 0.00 0.00 0.00 0.00 19.45 18.69 2k0f n ALA 69 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2k0f s ARG 70 N -2.27 4.21 -0.43 0.00 0.52 -1.21 -5.04 118.95 114.73 2k0f s ARG 70 Ca 0.29 0.86 -0.06 0.00 -0.52 0.00 0.00 55.73 56.30 2k0f s ARG 70 Cb 0.20 -2.71 0.10 0.00 0.52 0.00 0.00 34.95 33.06 2k0f s ARG 70 CO 0.44 0.30 0.25 0.21 0.02 0.00 0.00 175.30 176.52 2k0f s LYS 71 N -2.32 2.30 0.22 3.54 2.20 -1.26 -5.07 119.74 119.35 2k0f s LYS 71 Ca 0.48 -1.70 -0.03 0.00 -0.36 0.00 0.00 55.97 54.35 2k0f s LYS 71 Cb -0.15 -3.72 0.05 0.00 -1.51 0.00 0.00 37.83 32.51 2k0f s LYS 71 CO 0.20 -1.07 0.30 -1.33 -0.36 0.00 0.00 175.35 173.09 2k0f n MET 72 N 4.77 -0.19 -1.48 4.03 2.81 -1.26 -5.07 117.12 120.72 2k0f n MET 72 Ca -0.06 -0.52 -0.30 0.00 -1.81 0.00 0.00 57.70 55.02 2k0f n MET 72 Cb 0.42 -0.30 0.20 0.00 -0.71 0.00 0.00 33.22 32.83 2k0f n MET 72 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 2k0f s LYS 73 N -3.59 -0.07 0.39 0.03 1.02 -1.26 -4.81 119.74 111.45 2k0f s LYS 73 Ca 0.18 -0.12 0.23 0.00 0.02 0.00 0.00 55.97 56.28 2k0f s LYS 73 Cb -0.01 -1.74 0.33 0.00 -0.52 0.00 0.00 37.83 35.90 2k0f s LYS 73 CO 0.12 -2.94 1.55 -0.44 -0.92 0.00 0.00 175.35 172.72 2k0f h ASP 74 N -2.02 0.00 0.01 2.83 5.19 -1.97 -0.99 116.42 119.46 2k0f h ASP 74 Ca -0.46 -0.00 -0.07 0.00 -0.62 0.00 0.00 57.03 55.88 2k0f h ASP 74 Cb 1.28 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.80 2k0f h ASP 74 CO 0.41 0.00 -0.29 0.71 -3.12 0.00 0.00 179.24 176.96 2k0f h THR 75 N 0.00 1.56 -0.63 0.35 1.35 -1.98 -1.82 112.91 111.74 2k0f h THR 75 Ca 0.00 -2.03 0.07 0.00 -0.55 0.00 0.00 66.41 63.90 2k0f h THR 75 Cb 0.98 2.85 -0.06 0.00 -1.73 0.00 0.00 68.15 70.18 2k0f h THR 75 CO 0.00 0.56 0.32 0.44 -0.25 0.00 0.00 175.52 176.58 2k0f h ASP 76 N -0.52 0.43 0.03 5.36 3.32 -1.93 -2.64 116.42 120.47 2k0f h ASP 76 Ca -0.04 0.04 -0.00 0.00 0.02 0.00 0.00 57.03 57.05 2k0f h ASP 76 Cb 1.07 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 40.58 2k0f h ASP 76 CO 0.06 0.27 -0.01 0.28 -1.72 0.00 0.00 179.24 178.12 2k0f h SER 77 N 0.58 -0.03 -0.01 6.45 0.02 -1.24 -2.00 113.55 117.31 2k0f h SER 77 Ca 0.29 -0.33 -0.07 0.00 -0.84 0.00 0.00 61.79 60.84 2k0f h SER 77 Cb 0.24 0.01 -0.01 0.00 0.14 0.00 0.00 62.40 62.78 2k0f h SER 77 CO -0.21 0.32 -0.19 -0.08 -1.14 0.00 0.00 176.83 175.52 2k0f h GLU 78 N -0.39 0.36 -0.15 3.45 4.81 -1.28 -0.88 114.58 120.51 2k0f h GLU 78 Ca -0.00 -0.11 -0.21 0.00 -0.13 0.00 0.00 59.36 58.90 2k0f h GLU 78 Cb 0.36 -0.04 0.01 0.00 0.63 0.00 0.00 28.75 29.71 2k0f h GLU 78 CO 0.01 0.55 -0.75 1.49 -0.73 0.00 0.00 179.01 179.57 2k0f h GLU 79 N 0.33 0.72 -0.55 1.92 4.81 -1.50 0.55 114.58 120.87 2k0f h GLU 79 Ca 0.06 -0.58 -0.01 0.00 -0.13 0.00 0.00 59.36 58.70 2k0f h GLU 79 Cb 0.53 0.12 -0.03 0.00 0.63 0.00 0.00 28.75 30.00 2k0f h GLU 79 CO 0.03 1.19 0.32 1.49 -0.73 0.00 0.00 179.01 181.31 2k0f h GLU 80 N 0.50 0.76 -0.39 1.92 4.81 -1.05 0.26 114.58 121.39 2k0f h GLU 80 Ca -0.04 -0.08 -0.05 0.00 -0.13 0.00 0.00 59.36 59.06 2k0f h GLU 80 Cb 1.37 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 30.58 2k0f h GLU 80 CO 0.15 0.57 0.04 0.82 -0.73 0.00 0.00 179.01 179.86 2k0f h ILE 81 N 0.74 1.25 -0.23 2.32 1.08 -1.18 -1.93 117.51 119.55 2k0f h ILE 81 Ca 0.20 -0.91 0.06 0.00 -0.39 0.00 0.00 64.86 63.81 2k0f h ILE 81 Cb 0.02 1.09 -0.07 0.00 -3.07 0.00 0.00 36.82 34.79 2k0f h ILE 81 CO -0.03 0.31 -0.32 -0.09 -0.69 0.00 0.00 178.15 177.33 2k0f h ARG 82 N 0.49 -0.32 -0.36 2.37 2.43 -0.65 -0.28 114.38 118.06 2k0f h ARG 82 Ca 0.11 0.02 0.10 0.00 -0.81 0.00 0.00 59.98 59.41 2k0f h ARG 82 Cb 0.41 0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 30.01 2k0f h ARG 82 CO 0.01 -0.22 0.26 0.93 -1.51 0.00 0.00 179.97 179.45 2k0f h GLU 83 N -0.33 0.00 0.00 0.20 4.39 -0.89 -1.53 114.58 116.41 2k0f h GLU 83 Ca 0.12 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.82 2k0f h GLU 83 Cb 0.54 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.19 2k0f h GLU 83 CO -0.42 0.00 -0.47 0.00 -1.16 0.00 0.00 179.01 176.95 2k0f n ALA 84 N -2.59 3.23 -0.11 3.43 0.00 -0.21 -2.98 120.51 121.28 2k0f n ALA 84 Ca 0.06 -0.29 -0.13 0.00 0.00 0.00 0.00 53.44 53.08 2k0f n ALA 84 Cb 0.44 -1.18 -0.14 0.00 0.00 0.00 0.00 19.45 18.58 2k0f n ALA 84 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 2k0f n PHE 85 N -1.67 0.00 -0.16 0.00 -0.00 -0.62 -3.67 117.46 111.34 2k0f n PHE 85 Ca 0.05 0.00 0.12 0.00 -0.00 0.00 0.00 57.45 57.62 2k0f n PHE 85 Cb 0.37 -0.95 0.46 0.00 -0.00 0.00 0.00 39.48 39.35 2k0f n PHE 85 CO 0.00 0.00 0.00 -0.09 -0.00 0.00 0.00 176.76 176.67 2k0f h ARG 86 N 0.00 0.50 0.85 -4.13 2.43 -1.38 -0.73 114.38 111.92 2k0f h ARG 86 Ca -0.54 -0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 58.56 2k0f h ARG 86 Cb 2.05 -0.11 0.01 0.00 -0.42 0.00 0.00 29.97 31.49 2k0f h ARG 86 CO -0.02 0.33 -0.41 0.28 -1.51 0.00 0.00 179.97 178.64 2k0f h VAL 87 N 0.52 0.03 -0.77 0.20 2.07 -1.67 -3.40 116.25 113.24 2k0f h VAL 87 Ca 0.34 -0.15 -0.04 0.00 0.82 0.00 0.00 66.70 67.67 2k0f h VAL 87 Cb 0.63 0.04 -0.03 0.00 -1.52 0.00 0.00 31.29 30.40 2k0f h VAL 87 CO -0.12 0.00 0.33 0.15 0.02 0.00 0.00 177.57 177.96 2k0f h PHE 88 N -1.28 1.14 -2.37 1.57 3.04 -1.28 -3.39 116.94 114.37 2k0f h PHE 88 Ca -0.12 -0.07 -0.61 0.00 3.98 0.00 0.00 57.97 61.15 2k0f h PHE 88 Cb 0.88 -0.35 -0.12 0.00 2.56 0.00 0.00 35.95 38.91 2k0f h PHE 88 CO -0.00 0.85 0.84 0.34 -2.02 0.00 0.00 178.31 178.32 2k0f s ASP 89 N -6.26 6.26 0.11 0.41 2.15 -0.41 -4.85 116.67 114.07 2k0f s ASP 89 Ca -0.13 -1.02 -0.20 0.00 0.43 0.00 0.00 52.55 51.63 2k0f s ASP 89 Cb 0.15 -2.47 -0.09 0.00 -0.30 0.00 0.00 42.92 40.21 2k0f s ASP 89 CO 0.83 -1.52 1.72 0.50 -0.17 0.00 0.00 175.17 176.53 2k0f h LYS 90 N 9.64 0.23 0.11 4.34 1.63 -1.87 -3.37 116.57 127.27 2k0f h LYS 90 Ca -0.18 -0.02 -0.01 0.00 -0.85 0.00 0.00 60.65 59.60 2k0f h LYS 90 Cb 1.05 -0.05 0.00 0.00 -0.60 0.00 0.00 32.23 32.64 2k0f h LYS 90 CO 1.23 0.20 -0.05 0.38 -3.45 0.00 0.00 179.45 177.76 2k0f h ASP 91 N 0.18 -0.12 0.00 4.20 3.04 -1.95 -3.49 116.42 118.28 2k0f h ASP 91 Ca 0.06 -0.40 0.00 0.00 -3.24 0.00 0.00 57.03 53.45 2k0f h ASP 91 Cb 0.04 0.03 0.00 0.00 -1.04 0.00 0.00 39.33 38.36 2k0f h ASP 91 CO -0.01 0.51 0.00 0.61 -2.04 0.00 0.00 179.24 178.31 2k0f n GLY 92 N 1.04 1.30 0.01 7.15 0.00 -1.26 -5.03 105.19 108.41 2k0f n GLY 92 Ca -0.07 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.07 2k0f n GLY 92 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 2k0f n ASN 93 N 0.00 0.66 -3.44 1.61 6.94 -1.26 -4.97 115.26 114.80 2k0f n ASN 93 Ca 0.00 -0.47 -0.17 0.00 -0.02 0.00 0.00 54.58 53.92 2k0f n ASN 93 Cb 0.00 0.43 0.09 0.00 -2.36 0.00 0.00 39.78 37.94 2k0f n ASN 93 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 2k0f n GLY 94 N 1.49 -0.36 2.74 4.83 0.00 -1.26 -5.05 105.19 107.58 2k0f n GLY 94 Ca 0.05 0.10 -0.19 0.00 0.00 0.00 0.00 46.02 45.99 2k0f n GLY 94 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2k0f s TYR 95 N -3.36 -0.28 -0.25 1.61 2.02 -1.26 -4.33 117.35 111.50 2k0f s TYR 95 Ca 0.01 0.02 -0.29 0.00 -0.37 0.00 0.00 57.07 56.44 2k0f s TYR 95 Cb -0.00 -0.43 -0.02 0.00 -0.40 0.00 0.00 41.96 41.10 2k0f s TYR 95 CO 0.73 -0.71 1.55 0.42 -1.57 0.00 0.00 175.55 175.96 2k0f s ILE 96 N 2.32 3.79 0.49 2.71 1.01 0.22 -4.82 121.20 126.92 2k0f s ILE 96 Ca 0.08 0.89 0.09 0.00 0.00 0.00 0.00 60.65 61.70 2k0f s ILE 96 Cb -0.15 -3.82 0.04 0.00 0.01 0.00 0.00 42.46 38.54 2k0f s ILE 96 CO -0.20 -0.35 0.65 -0.94 0.00 0.00 0.00 174.94 174.10 2k0f s SER 97 N 3.97 5.37 0.26 3.58 1.04 -1.26 -0.38 113.70 126.27 2k0f s SER 97 Ca 0.68 -0.64 -0.01 0.00 0.48 0.00 0.00 55.95 56.46 2k0f s SER 97 Cb -0.23 -0.22 0.33 0.00 0.10 0.00 0.00 66.02 66.01 2k0f s SER 97 CO 0.28 -1.01 1.73 0.00 0.98 0.00 0.00 173.24 175.22 2k0f h ALA 98 N 0.46 1.07 -0.50 5.32 0.00 -1.95 0.86 119.26 124.53 2k0f h ALA 98 Ca -0.36 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.25 2k0f h ALA 98 Cb 1.28 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.88 2k0f h ALA 98 CO 0.44 0.57 0.27 0.00 0.00 0.00 0.00 179.25 180.53 2k0f h ALA 99 N 1.24 0.64 0.55 0.00 0.00 -1.98 -2.51 119.26 117.21 2k0f h ALA 99 Ca 0.12 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 2k0f h ALA 99 Cb 0.54 -0.20 0.01 0.00 0.00 0.00 0.00 17.79 18.14 2k0f h ALA 99 CO 0.03 0.17 -0.27 0.93 0.00 0.00 0.00 179.25 180.12 2k0f h GLU 100 N 0.66 -0.72 -0.79 0.00 5.08 -1.81 -2.63 114.58 114.38 2k0f h GLU 100 Ca 0.17 0.05 0.09 0.00 -1.00 0.00 0.00 59.36 58.67 2k0f h GLU 100 Cb 0.07 0.16 -0.11 0.00 0.50 0.00 0.00 28.75 29.37 2k0f h GLU 100 CO -0.03 -0.41 -0.54 1.25 -1.00 0.00 0.00 179.01 178.29 2k0f h LEU 101 N -1.04 -1.91 -0.63 1.33 5.85 -0.91 0.28 115.31 118.29 2k0f h LEU 101 Ca -0.08 0.29 0.13 0.00 0.84 0.00 0.00 57.88 59.07 2k0f h LEU 101 Cb 0.64 0.85 -0.11 0.00 0.37 0.00 0.00 40.66 42.40 2k0f h LEU 101 CO 0.13 -0.30 -0.09 0.03 -0.34 0.00 0.00 178.44 177.87 2k0f h ARG 102 N -0.14 0.04 -0.10 1.25 3.08 -1.48 0.22 114.38 117.26 2k0f h ARG 102 Ca 0.16 -0.00 -0.10 0.00 0.07 0.00 0.00 59.98 60.11 2k0f h ARG 102 Cb 0.50 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.54 2k0f h ARG 102 CO -0.82 0.03 -0.31 0.45 -1.07 0.00 0.00 179.97 178.25 2k0f h HIS 103 N 0.05 0.51 -0.72 3.04 3.86 -0.72 -2.80 115.15 118.36 2k0f h HIS 103 Ca 0.31 -0.20 0.15 0.00 -1.16 0.00 0.00 60.37 59.47 2k0f h HIS 103 Cb 0.50 -0.09 -0.11 0.00 1.06 0.00 0.00 27.41 28.78 2k0f h HIS 103 CO -0.45 0.93 0.16 0.28 0.86 0.00 0.00 177.93 179.71 2k0f h VAL 104 N -0.06 0.52 -0.73 2.45 2.07 -0.32 -0.73 116.25 119.45 2k0f h VAL 104 Ca -0.01 -0.09 0.02 0.00 0.82 0.00 0.00 66.70 67.44 2k0f h VAL 104 Cb 0.94 0.24 -0.04 0.00 -1.52 0.00 0.00 31.29 30.90 2k0f h VAL 104 CO 0.07 0.05 0.48 0.24 0.02 0.00 0.00 177.57 178.42 2k0f h MET 105 N 0.26 0.92 0.25 1.57 2.07 -0.53 0.12 114.93 119.60 2k0f h MET 105 Ca 0.40 -0.06 0.00 0.00 -2.07 0.00 0.00 59.70 57.98 2k0f h MET 105 Cb 0.68 -0.21 -0.04 0.00 -1.87 0.00 0.00 31.60 30.16 2k0f h MET 105 CO -0.50 0.61 -0.51 1.15 1.07 0.00 0.00 176.91 178.72 2k0f h THR 106 N 0.95 0.02 0.00 2.22 2.02 -1.23 0.16 112.91 117.05 2k0f h THR 106 Ca 0.28 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 67.41 2k0f h THR 106 Cb -0.05 0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.37 2k0f h THR 106 CO -0.08 0.00 -0.27 0.78 0.37 0.00 0.00 175.52 176.32 2k0f h ASN 107 N -0.84 0.00 -0.47 4.18 2.35 -1.15 -1.86 115.58 117.79 2k0f h ASN 107 Ca -0.02 0.00 0.04 0.00 -0.55 0.00 0.00 56.30 55.77 2k0f h ASN 107 Cb 0.80 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.13 2k0f h ASN 107 CO -0.21 0.27 0.24 0.25 -1.65 0.00 0.00 177.43 176.32 2k0f h LEU 108 N 0.00 0.34 0.00 1.61 5.85 -0.63 -3.38 115.31 119.10 2k0f h LEU 108 Ca -0.00 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.74 2k0f h LEU 108 Cb 0.65 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.65 2k0f h LEU 108 CO 0.03 0.24 0.00 0.61 -0.34 0.00 0.00 178.44 178.98 2k0f n GLY 109 N -1.24 1.83 3.97 3.75 0.00 -0.44 -4.91 105.19 108.15 2k0f n GLY 109 Ca 0.03 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.84 2k0f n GLY 109 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2k0f s GLU 110 N -0.21 2.98 -0.02 1.61 0.41 -0.09 -5.01 118.70 118.36 2k0f s GLU 110 Ca 0.00 -0.69 0.01 0.00 -0.41 0.00 0.00 54.97 53.88 2k0f s GLU 110 Cb 0.00 -2.61 0.01 0.00 -1.78 0.00 0.00 34.13 29.74 2k0f s GLU 110 CO 0.00 -0.27 -0.04 -1.59 -0.49 0.00 0.00 175.26 172.87 2k0f s LYS 111 N -4.50 0.53 -0.13 1.61 -2.85 -1.26 -4.17 119.74 108.97 2k0f s LYS 111 Ca 0.49 -0.12 -0.18 0.00 -1.00 0.00 0.00 55.97 55.17 2k0f s LYS 111 Cb -0.10 -0.56 0.04 0.00 -2.06 0.00 0.00 37.83 35.16 2k0f s LYS 111 CO 0.36 0.01 0.47 -0.48 0.10 0.00 0.00 175.35 175.81 2k0f s LEU 112 N 0.39 0.22 0.64 2.77 2.34 -1.26 -5.15 118.68 118.62 2k0f s LEU 112 Ca -0.04 0.75 -0.05 0.00 0.06 0.00 0.00 54.13 54.85 2k0f s LEU 112 Cb -0.08 1.67 0.04 0.00 -0.56 0.00 0.00 46.19 47.26 2k0f s LEU 112 CO -0.00 -0.28 0.93 0.42 -1.06 0.00 0.00 176.35 176.36 2k0f s THR 113 N -0.25 2.79 0.36 5.48 -4.23 -1.26 -4.95 115.64 113.58 2k0f s THR 113 Ca -0.04 -0.27 0.12 0.00 -1.18 0.00 0.00 61.69 60.33 2k0f s THR 113 Cb -0.03 -3.15 0.08 0.00 1.34 0.00 0.00 72.50 70.74 2k0f s THR 113 CO 0.03 -0.14 1.81 0.44 -0.54 0.00 0.00 174.62 176.21 2k0f h ASP 114 N -0.33 0.01 -0.68 3.99 3.32 -2.03 -1.71 116.42 118.99 2k0f h ASP 114 Ca -0.44 -0.00 0.06 0.00 0.02 0.00 0.00 57.03 56.67 2k0f h ASP 114 Cb 1.29 -0.00 -0.06 0.00 0.22 0.00 0.00 39.33 40.79 2k0f h ASP 114 CO 0.59 0.39 0.37 -0.33 -1.72 0.00 0.00 179.24 178.55 2k0f h GLU 115 N 0.01 0.67 -0.23 3.56 3.07 -2.00 -2.15 114.58 117.51 2k0f h GLU 115 Ca -0.00 -0.04 -0.16 0.00 -0.50 0.00 0.00 59.36 58.66 2k0f h GLU 115 Cb 0.69 -0.15 0.00 0.00 -0.84 0.00 0.00 28.75 28.45 2k0f h GLU 115 CO 0.05 0.44 -0.48 0.93 -1.40 0.00 0.00 179.01 178.55 2k0f h GLU 116 N 0.69 0.73 0.28 2.33 5.08 -1.70 -2.43 114.58 119.56 2k0f h GLU 116 Ca 0.31 -0.48 -0.01 0.00 -1.00 0.00 0.00 59.36 58.18 2k0f h GLU 116 Cb 0.21 0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.52 2k0f h GLU 116 CO -0.19 1.10 -0.13 0.28 -1.00 0.00 0.00 179.01 179.07 2k0f h VAL 117 N 0.46 0.75 -0.84 3.13 2.07 -1.10 -1.83 116.25 118.89 2k0f h VAL 117 Ca 0.01 -0.16 0.21 0.00 0.82 0.00 0.00 66.70 67.57 2k0f h VAL 117 Cb 1.08 0.84 -0.14 0.00 -1.52 0.00 0.00 31.29 31.56 2k0f h VAL 117 CO 0.11 0.04 0.17 -0.78 0.02 0.00 0.00 177.57 177.12 2k0f h ASP 118 N -0.46 -0.09 -0.03 0.57 3.58 -1.40 0.95 116.42 119.55 2k0f h ASP 118 Ca -0.04 0.19 -0.01 0.00 0.42 0.00 0.00 57.03 57.59 2k0f h ASP 118 Cb 0.35 0.28 -0.00 0.00 1.72 0.00 0.00 39.33 41.68 2k0f h ASP 118 CO 0.06 -0.15 -0.03 -0.08 -2.88 0.00 0.00 179.24 176.16 2k0f h GLU 119 N 0.19 0.08 -0.98 0.28 4.81 -1.39 -0.99 114.58 116.58 2k0f h GLU 119 Ca 0.51 -0.04 0.20 0.00 -0.13 0.00 0.00 59.36 59.89 2k0f h GLU 119 Cb 0.98 0.00 -0.11 0.00 0.63 0.00 0.00 28.75 30.25 2k0f h GLU 119 CO -0.65 0.56 0.57 0.52 -0.73 0.00 0.00 179.01 179.28 2k0f h MET 120 N -0.40 0.68 0.02 1.92 2.86 -0.86 0.21 114.93 119.35 2k0f h MET 120 Ca 0.00 -0.04 -0.00 0.00 -2.06 0.00 0.00 59.70 57.60 2k0f h MET 120 Cb 0.55 -0.15 0.00 0.00 0.06 0.00 0.00 31.60 32.06 2k0f h MET 120 CO 0.01 0.45 -0.01 0.82 1.06 0.00 0.00 176.91 179.24 2k0f h ILE 121 N 0.70 1.34 -0.77 -1.22 1.08 -0.64 0.07 117.51 118.07 2k0f h ILE 121 Ca 0.57 -1.11 0.18 0.00 -0.39 0.00 0.00 64.86 64.11 2k0f h ILE 121 Cb 0.93 2.09 -0.12 0.00 -3.07 0.00 0.00 36.82 36.65 2k0f h ILE 121 CO -0.40 0.28 0.13 -0.09 -0.69 0.00 0.00 178.15 177.38 2k0f h ARG 122 N -0.50 0.20 -0.58 2.37 2.43 -0.74 0.10 114.38 117.65 2k0f h ARG 122 Ca -0.00 -0.01 0.08 0.00 -0.81 0.00 0.00 59.98 59.24 2k0f h ARG 122 Cb 0.48 -0.04 -0.07 0.00 -0.42 0.00 0.00 29.97 29.92 2k0f h ARG 122 CO 0.00 0.13 0.23 1.49 -1.51 0.00 0.00 179.97 180.31 2k0f h GLU 123 N 0.20 0.40 0.00 0.20 4.81 -0.51 -3.18 114.58 116.52 2k0f h GLU 123 Ca 0.44 -0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.64 2k0f h GLU 123 Cb 0.79 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.08 2k0f h GLU 123 CO -0.58 0.27 -0.00 0.00 -0.73 0.00 0.00 179.01 177.96 2k0f h ALA 124 N 1.39 -0.01 -2.41 2.92 0.00 -0.11 -3.45 119.26 117.59 2k0f h ALA 124 Ca 0.29 -0.15 -0.54 0.00 0.00 0.00 0.00 54.91 54.51 2k0f h ALA 124 Cb 0.33 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 2k0f h ALA 124 CO -0.28 -0.35 0.42 0.34 0.00 0.00 0.00 179.25 179.38 2k0f s ASP 125 N -5.49 7.31 -0.20 0.00 2.15 0.27 -4.93 116.67 115.78 2k0f s ASP 125 Ca -0.15 1.72 0.00 0.00 0.43 0.00 0.00 52.55 54.55 2k0f s ASP 125 Cb 0.03 -2.57 -0.13 0.00 -0.30 0.00 0.00 42.92 39.96 2k0f s ASP 125 CO 0.67 -0.31 -0.18 -0.38 -0.17 0.00 0.00 175.17 174.79 2k0f n ILE 126 N 3.96 1.14 0.00 4.11 5.41 -1.26 -4.93 119.36 127.79 2k0f n ILE 126 Ca 0.07 -0.42 0.00 0.00 1.00 0.00 0.00 62.75 63.40 2k0f n ILE 126 Cb 0.50 -1.26 0.00 0.00 -0.71 0.00 0.00 39.64 38.17 2k0f n ILE 126 CO 0.00 0.00 0.00 -0.90 0.00 0.00 0.00 176.55 175.65 2k0f n ASP 127 N -3.16 0.00 -0.01 4.38 5.75 -1.26 -5.06 116.55 117.19 2k0f n ASP 127 Ca -0.36 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.42 2k0f n ASP 127 Cb 0.87 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.96 2k0f n ASP 127 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2k0f n GLY 128 N 3.90 0.26 0.08 6.12 0.00 -1.26 -4.96 105.19 109.34 2k0f n GLY 128 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 2k0f n GLY 128 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 2k0f h ASP 129 N 0.00 0.16 0.00 1.61 2.03 -2.00 -3.48 116.42 114.74 2k0f h ASP 129 Ca 0.00 -0.19 0.00 0.00 -0.73 0.00 0.00 57.03 56.11 2k0f h ASP 129 Cb 0.26 -0.05 0.00 0.00 -0.83 0.00 0.00 39.33 38.71 2k0f h ASP 129 CO 0.00 1.16 0.00 0.61 -1.03 0.00 0.00 179.24 179.98 2k0f n GLY 130 N 1.48 0.59 3.46 7.15 0.00 -1.26 -5.06 105.19 111.55 2k0f n GLY 130 Ca -0.07 -0.66 -0.26 0.00 0.00 0.00 0.00 46.02 45.03 2k0f n GLY 130 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2k0f s GLN 131 N -1.23 1.66 -0.40 1.61 -0.21 -1.26 -4.55 119.66 115.27 2k0f s GLN 131 Ca 0.00 -1.59 -0.16 0.00 0.02 0.00 0.00 55.36 53.63 2k0f s GLN 131 Cb 0.00 -1.86 0.02 0.00 1.00 0.00 0.00 33.01 32.17 2k0f s GLN 131 CO 0.00 0.38 0.36 0.14 -2.12 0.00 0.00 175.29 174.05 2k0f s VAL 132 N -2.01 5.18 0.75 1.09 -7.23 0.49 -4.76 120.40 113.91 2k0f s VAL 132 Ca 0.25 -0.43 -0.06 0.00 -1.81 0.00 0.00 61.98 59.93 2k0f s VAL 132 Cb -0.07 -3.96 0.11 0.00 0.56 0.00 0.00 36.38 33.02 2k0f s VAL 132 CO 0.13 -0.32 1.05 0.54 -0.31 0.00 0.00 175.10 176.18 2k0f s ASN 133 N 1.74 4.34 0.14 4.85 2.20 -1.26 0.71 114.94 127.66 2k0f s ASN 133 Ca 0.09 0.09 -0.18 0.00 -0.94 0.00 0.00 52.86 51.92 2k0f s ASN 133 Cb -0.18 -0.55 0.00 0.00 -2.00 0.00 0.00 41.25 38.53 2k0f s ASN 133 CO 0.12 -1.88 1.76 0.22 -2.94 0.00 0.00 177.10 174.37 2k0f h TYR 134 N -0.73 0.20 0.00 1.54 3.20 -1.99 -1.16 116.97 118.04 2k0f h TYR 134 Ca -0.41 0.01 -0.06 0.00 3.14 0.00 0.00 58.73 61.41 2k0f h TYR 134 Cb 1.28 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 39.49 2k0f h TYR 134 CO -0.16 0.10 -0.29 0.93 -1.64 0.00 0.00 178.16 177.11 2k0f h GLU 135 N 0.24 0.00 0.02 1.82 5.08 -1.96 -0.16 114.58 119.63 2k0f h GLU 135 Ca 0.12 0.00 -0.21 0.00 -1.00 0.00 0.00 59.36 58.27 2k0f h GLU 135 Cb 0.07 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 2k0f h GLU 135 CO -0.11 0.29 -0.97 0.93 -1.00 0.00 0.00 179.01 178.14 2k0f h GLU 136 N 0.00 0.09 -0.34 2.33 5.08 -1.87 -3.31 114.58 116.55 2k0f h GLU 136 Ca -0.00 -0.12 -0.02 0.00 -1.00 0.00 0.00 59.36 58.21 2k0f h GLU 136 Cb 0.76 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.04 2k0f h GLU 136 CO 0.04 0.99 0.13 0.35 -1.00 0.00 0.00 179.01 179.51 2k0f h PHE 137 N 0.04 0.53 -0.67 4.33 3.57 0.18 -0.12 116.94 124.80 2k0f h PHE 137 Ca -0.04 -0.04 -0.01 0.00 3.53 0.00 0.00 57.97 61.41 2k0f h PHE 137 Cb 1.67 -0.16 -0.03 0.00 2.79 0.00 0.00 35.95 40.22 2k0f h PHE 137 CO 0.02 0.50 0.39 0.28 -2.23 0.00 0.00 178.31 177.27 2k0f h VAL 138 N 0.40 1.20 -0.03 1.41 2.07 -1.31 0.45 116.25 120.44 2k0f h VAL 138 Ca 0.11 -0.47 -0.24 0.00 0.82 0.00 0.00 66.70 66.93 2k0f h VAL 138 Cb 0.20 0.29 0.01 0.00 -1.52 0.00 0.00 31.29 30.28 2k0f h VAL 138 CO -0.01 0.21 -0.93 -0.61 0.02 0.00 0.00 177.57 176.25 2k0f h GLN 139 N 0.92 0.57 -0.37 1.57 -0.00 -1.60 0.15 115.11 116.35 2k0f h GLN 139 Ca 0.24 -0.57 0.00 0.00 -0.00 0.00 0.00 58.65 58.32 2k0f h GLN 139 Cb 0.00 0.15 -0.02 0.00 0.00 0.00 0.00 27.48 27.62 2k0f h GLN 139 CO -0.04 1.19 0.23 1.98 0.00 0.00 0.00 178.83 182.20 2k0f h MET 140 N 0.34 0.49 0.08 1.69 4.05 -0.75 -3.27 114.93 117.55 2k0f h MET 140 Ca -0.09 -0.04 -0.00 0.00 -0.28 0.00 0.00 59.70 59.29 2k0f h MET 140 Cb 1.57 -0.11 0.00 0.00 -0.80 0.00 0.00 31.60 32.26 2k0f h MET 140 CO 0.17 0.34 -0.04 0.52 0.23 0.00 0.00 176.91 178.14 2k0f h MET 141 N 0.49 -0.10 0.00 0.39 2.86 0.18 -3.50 114.93 115.24 2k0f h MET 141 Ca 0.13 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.78 2k0f h MET 141 Cb -0.03 0.02 0.00 0.00 0.06 0.00 0.00 31.60 31.65 2k0f h MET 141 CO -0.03 0.02 0.00 0.25 1.06 0.00 0.00 176.91 178.21