#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ckk s ASP 2 N 0.00 4.84 -0.85 0.00 1.11 -1.26 -5.05 116.67 115.47 1ckk s ASP 2 Ca 0.00 -1.55 -0.15 0.00 0.18 0.00 0.00 52.55 51.03 1ckk s ASP 2 Cb 0.00 -1.69 0.21 0.00 1.07 0.00 0.00 42.92 42.51 1ckk s ASP 2 CO 0.00 -0.31 0.82 -1.58 1.18 0.00 0.00 175.17 175.28 1ckk s GLN 3 N 1.15 3.62 -0.08 8.23 -0.44 -1.26 -5.01 119.66 125.87 1ckk s GLN 3 Ca -0.01 -2.39 0.03 0.00 -2.50 0.00 0.00 55.36 50.48 1ckk s GLN 3 Cb -0.20 -4.49 0.01 0.00 -1.64 0.00 0.00 33.01 26.68 1ckk s GLN 3 CO -0.03 -1.35 -0.16 -0.51 0.50 0.00 0.00 175.29 173.73 1ckk s LEU 4 N 0.45 1.79 -0.35 3.68 1.43 -1.26 -5.10 118.68 119.33 1ckk s LEU 4 Ca 0.20 -0.40 -0.02 0.00 -1.03 0.00 0.00 54.13 52.88 1ckk s LEU 4 Cb -0.09 -1.05 0.07 0.00 0.03 0.00 0.00 46.19 45.15 1ckk s LEU 4 CO -0.09 0.07 0.09 -0.89 0.23 0.00 0.00 176.35 175.76 1ckk s THR 5 N 0.61 3.13 0.12 5.49 2.01 -1.26 -4.97 115.64 120.76 1ckk s THR 5 Ca -0.15 -1.67 -0.16 0.00 0.31 0.00 0.00 61.69 60.02 1ckk s THR 5 Cb -0.16 -2.95 -0.03 0.00 0.01 0.00 0.00 72.50 69.36 1ckk s THR 5 CO 0.05 -0.36 1.60 1.05 -0.69 0.00 0.00 174.62 176.26 1ckk h GLU 6 N 8.01 0.60 -0.82 4.92 4.11 -2.00 -2.93 114.58 126.47 1ckk h GLU 6 Ca -0.17 -0.16 0.20 0.00 0.07 0.00 0.00 59.36 59.30 1ckk h GLU 6 Cb 1.06 -0.07 -0.14 0.00 0.50 0.00 0.00 28.75 30.10 1ckk h GLU 6 CO 0.60 0.67 0.13 1.05 0.07 0.00 0.00 179.01 181.52 1ckk h GLU 7 N 0.44 0.16 0.24 1.06 4.11 -1.99 0.25 114.58 118.85 1ckk h GLU 7 Ca 0.11 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.53 1ckk h GLU 7 Cb 0.36 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.56 1ckk h GLU 7 CO 0.01 0.11 -0.22 0.37 0.07 0.00 0.00 179.01 179.35 1ckk h GLN 8 N 0.16 -0.46 -0.43 1.06 4.15 -1.95 -0.28 115.11 117.36 1ckk h GLN 8 Ca 0.49 0.03 0.04 0.00 0.77 0.00 0.00 58.65 59.98 1ckk h GLN 8 Cb 0.92 0.11 -0.04 0.00 0.21 0.00 0.00 27.48 28.67 1ckk h GLN 8 CO -0.66 -0.31 0.19 0.82 -1.93 0.00 0.00 178.83 176.94 1ckk h ILE 9 N -0.48 0.92 -0.57 2.39 2.04 -0.89 -1.08 117.51 119.84 1ckk h ILE 9 Ca -0.01 -0.13 0.08 0.00 1.00 0.00 0.00 64.86 65.80 1ckk h ILE 9 Cb 0.44 0.51 -0.06 0.00 -0.74 0.00 0.00 36.82 36.96 1ckk h ILE 9 CO -0.03 0.07 0.22 0.00 0.00 0.00 0.00 178.15 178.40 1ckk h ALA 10 N 1.25 0.72 -0.74 1.87 0.00 -0.24 0.31 119.26 122.42 1ckk h ALA 10 Ca 0.19 0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1ckk h ALA 10 Cb 0.14 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.93 1ckk h ALA 10 CO -0.17 -0.18 0.45 0.93 0.00 0.00 0.00 179.25 180.28 1ckk h GLU 11 N 0.41 1.01 -0.38 0.00 4.39 -0.26 -0.64 114.58 119.10 1ckk h GLU 11 Ca 0.28 -0.09 -0.07 0.00 0.34 0.00 0.00 59.36 59.82 1ckk h GLU 11 Cb 0.31 -0.21 -0.01 0.00 -0.10 0.00 0.00 28.75 28.73 1ckk h GLU 11 CO -0.27 0.71 -0.02 0.74 -1.16 0.00 0.00 179.01 179.01 1ckk h PHE 12 N 1.01 0.76 -0.94 4.33 0.04 0.03 -2.19 116.94 119.98 1ckk h PHE 12 Ca 0.27 -0.14 0.01 0.00 2.80 0.00 0.00 57.97 60.90 1ckk h PHE 12 Cb -0.04 -0.19 -0.05 0.00 2.20 0.00 0.00 35.95 37.87 1ckk h PHE 12 CO -0.01 0.79 0.61 -0.22 -0.60 0.00 0.00 178.31 178.88 1ckk h LYS 13 N 0.50 1.25 -0.58 1.51 3.64 -0.07 0.17 116.57 122.99 1ckk h LYS 13 Ca 0.10 -0.08 -0.02 0.00 -1.27 0.00 0.00 60.65 59.38 1ckk h LYS 13 Cb 0.51 -0.28 -0.03 0.00 -0.41 0.00 0.00 32.23 32.02 1ckk h LYS 13 CO 0.02 0.84 0.30 0.93 -2.27 0.00 0.00 179.45 179.27 1ckk h GLU 14 N 1.28 0.83 -0.13 1.90 4.39 -0.91 0.51 114.58 122.44 1ckk h GLU 14 Ca 0.34 -0.11 -0.03 0.00 0.34 0.00 0.00 59.36 59.90 1ckk h GLU 14 Cb -0.13 -0.16 -0.00 0.00 -0.10 0.00 0.00 28.75 28.36 1ckk h GLU 14 CO -0.07 0.65 -0.04 0.00 -1.16 0.00 0.00 179.01 178.39 1ckk h ALA 15 N 1.13 0.18 -0.76 3.43 0.00 -0.75 0.38 119.26 122.88 1ckk h ALA 15 Ca 0.20 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 1ckk h ALA 15 Cb 0.08 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 1ckk h ALA 15 CO -0.03 -0.06 0.28 0.35 0.00 0.00 0.00 179.25 179.80 1ckk h PHE 16 N -0.06 1.17 0.00 0.00 3.57 -0.50 -2.04 116.94 119.09 1ckk h PHE 16 Ca 0.03 -0.10 -0.11 0.00 3.53 0.00 0.00 57.97 61.33 1ckk h PHE 16 Cb 0.48 -0.35 -0.02 0.00 2.79 0.00 0.00 35.95 38.85 1ckk h PHE 16 CO 0.06 0.90 -0.52 1.03 -2.23 0.00 0.00 178.31 177.55 1ckk h SER 17 N 1.10 0.00 -0.73 0.41 0.87 0.11 -2.98 113.55 112.33 1ckk h SER 17 Ca 0.25 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.77 1ckk h SER 17 Cb 0.24 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.17 1ckk h SER 17 CO -0.02 0.52 0.31 0.25 -0.53 0.00 0.00 176.83 177.36 1ckk h LEU 18 N 0.00 1.00 -0.02 2.23 6.46 0.48 -1.92 115.31 123.53 1ckk h LEU 18 Ca -0.01 -0.16 0.00 0.00 -0.12 0.00 0.00 57.88 57.59 1ckk h LEU 18 Cb 1.04 -0.26 0.00 0.00 -0.73 0.00 0.00 40.66 40.71 1ckk h LEU 18 CO 0.07 0.88 0.00 0.49 -0.62 0.00 0.00 178.44 179.26 1ckk n PHE 19 N -4.36 0.17 -3.59 1.25 3.72 -1.00 -4.65 117.46 109.00 1ckk n PHE 19 Ca 0.06 0.05 -0.40 0.00 -0.05 0.00 0.00 57.45 57.12 1ckk n PHE 19 Cb 0.17 -0.58 -0.11 0.00 -0.94 0.00 0.00 39.48 38.01 1ckk n PHE 19 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 1ckk s ASP 20 N -3.27 5.80 -0.38 4.37 -1.08 -0.72 -4.20 116.67 117.19 1ckk s ASP 20 Ca 0.12 -0.53 0.04 0.00 -0.52 0.00 0.00 52.55 51.66 1ckk s ASP 20 Cb 0.16 -2.07 0.60 0.00 -1.46 0.00 0.00 42.92 40.15 1ckk s ASP 20 CO 0.50 -0.24 1.79 1.17 0.52 0.00 0.00 175.17 178.91 1ckk n LYS 21 N 5.04 2.28 0.00 4.34 3.00 -1.26 -4.41 118.16 127.15 1ckk n LYS 21 Ca -0.13 -2.65 0.00 0.00 -0.00 0.00 0.00 58.31 55.53 1ckk n LYS 21 Cb 0.49 -2.05 0.00 0.00 0.00 0.00 0.00 35.03 33.47 1ckk n LYS 21 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.40 177.00 1ckk n ASP 22 N -0.83 0.00 -0.44 3.14 5.68 -1.26 -5.06 116.55 117.78 1ckk n ASP 22 Ca 0.50 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.79 1ckk n ASP 22 Cb 1.50 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 41.48 1ckk n ASP 22 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1ckk n GLY 23 N -0.51 0.61 0.83 6.12 0.00 -1.26 -4.99 105.19 105.99 1ckk n GLY 23 Ca 0.00 -0.27 0.09 0.00 0.00 0.00 0.00 46.02 45.84 1ckk n GLY 23 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1ckk n ASP 24 N -0.15 2.81 -1.08 1.61 5.75 -1.26 -4.95 116.55 119.27 1ckk n ASP 24 Ca 0.00 -1.83 -0.07 0.00 -0.01 0.00 0.00 54.79 52.87 1ckk n ASP 24 Cb 0.25 -0.10 0.01 0.00 -1.03 0.00 0.00 41.12 40.25 1ckk n ASP 24 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1ckk n GLY 25 N 1.09 0.23 3.43 6.12 0.00 -1.26 -5.01 105.19 109.78 1ckk n GLY 25 Ca 0.13 -0.51 0.01 0.00 0.00 0.00 0.00 46.02 45.65 1ckk n GLY 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1ckk s THR 26 N -2.64 -0.51 -0.23 2.61 -4.23 -1.19 -4.43 115.64 105.02 1ckk s THR 26 Ca 0.07 0.00 -0.13 0.00 -1.18 0.00 0.00 61.69 60.46 1ckk s THR 26 Cb -0.03 -1.00 -0.04 0.00 1.34 0.00 0.00 72.50 72.76 1ckk s THR 26 CO 0.09 0.00 0.27 -0.63 -0.54 0.00 0.00 174.62 173.81 1ckk s ILE 27 N 2.42 5.28 0.14 2.99 1.01 -0.21 -4.75 121.20 128.08 1ckk s ILE 27 Ca -0.03 0.41 -0.02 0.00 0.00 0.00 0.00 60.65 61.01 1ckk s ILE 27 Cb -0.06 -3.60 0.03 0.00 0.01 0.00 0.00 42.46 38.84 1ckk s ILE 27 CO -0.17 0.29 0.19 0.35 0.00 0.00 0.00 174.94 175.60 1ckk n THR 28 N 4.41 0.00 0.09 2.92 -2.24 -1.26 -2.51 114.28 115.68 1ckk n THR 28 Ca -0.12 -0.19 -0.13 0.00 -2.27 0.00 0.00 64.05 61.34 1ckk n THR 28 Cb 0.52 -1.69 -0.08 0.00 -2.10 0.00 0.00 70.33 66.98 1ckk n THR 28 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 1ckk h THR 29 N -0.86 1.50 0.00 4.28 1.35 -1.95 -3.23 112.91 114.00 1ckk h THR 29 Ca -0.06 -2.84 -0.03 0.00 -0.55 0.00 0.00 66.41 62.93 1ckk h THR 29 Cb 0.19 2.69 0.00 0.00 -1.73 0.00 0.00 68.15 69.30 1ckk h THR 29 CO 0.05 0.83 -0.13 0.50 -0.25 0.00 0.00 175.52 176.53 1ckk h LYS 30 N 0.11 0.08 -0.47 4.72 1.63 -1.98 -2.17 116.57 118.50 1ckk h LYS 30 Ca -0.09 -0.09 0.05 0.00 -0.85 0.00 0.00 60.65 59.68 1ckk h LYS 30 Cb 1.74 0.03 -0.09 0.00 -0.60 0.00 0.00 32.23 33.31 1ckk h LYS 30 CO 0.17 0.87 -0.55 1.49 -3.45 0.00 0.00 179.45 177.97 1ckk h GLU 31 N -0.67 -0.34 -0.48 1.90 4.81 -1.91 0.46 114.58 118.36 1ckk h GLU 31 Ca -0.02 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1ckk h GLU 31 Cb 0.92 0.08 -0.02 0.00 0.63 0.00 0.00 28.75 30.35 1ckk h GLU 31 CO 0.02 -0.23 0.27 1.25 -0.73 0.00 0.00 179.01 179.60 1ckk h LEU 32 N -0.36 0.57 -1.20 1.64 5.85 -1.67 -1.25 115.31 118.89 1ckk h LEU 32 Ca 0.09 -0.03 0.06 0.00 0.84 0.00 0.00 57.88 58.83 1ckk h LEU 32 Cb 0.58 -0.14 -0.05 0.00 0.37 0.00 0.00 40.66 41.41 1ckk h LEU 32 CO -0.63 0.45 0.56 1.23 -0.34 0.00 0.00 178.44 179.71 1ckk h GLY 33 N 0.71 1.22 0.71 3.75 0.00 0.45 -1.05 103.07 108.86 1ckk h GLY 33 Ca 0.17 -0.39 -0.00 0.00 0.00 0.00 0.00 47.33 47.10 1ckk h GLY 33 CO -0.03 0.30 -0.04 -0.84 0.00 0.00 0.00 176.54 175.93 1ckk h THR 34 N 0.98 1.10 -0.88 4.70 2.02 0.51 -1.07 112.91 120.28 1ckk h THR 34 Ca 0.36 -0.65 0.15 0.00 0.77 0.00 0.00 66.41 67.04 1ckk h THR 34 Cb 0.17 1.53 -0.09 0.00 -1.74 0.00 0.00 68.15 68.01 1ckk h THR 34 CO -0.13 0.16 0.48 0.58 0.37 0.00 0.00 175.52 176.98 1ckk h VAL 35 N -0.40 0.76 -0.53 3.16 2.07 -1.14 0.20 116.25 120.37 1ckk h VAL 35 Ca -0.01 -0.24 -0.07 0.00 0.82 0.00 0.00 66.70 67.21 1ckk h VAL 35 Cb 0.34 0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.10 1ckk h VAL 35 CO 0.02 0.13 0.06 0.24 0.02 0.00 0.00 177.57 178.03 1ckk h MET 36 N 0.69 0.86 -0.15 1.57 2.86 -0.99 -2.24 114.93 117.54 1ckk h MET 36 Ca 0.48 -0.21 0.02 0.00 -2.06 0.00 0.00 59.70 57.92 1ckk h MET 36 Cb 0.65 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.19 1ckk h MET 36 CO -0.35 0.82 0.10 -0.09 1.06 0.00 0.00 176.91 178.46 1ckk h ARG 37 N 0.81 0.10 -0.37 1.72 1.12 0.72 -1.41 114.38 117.09 1ckk h ARG 37 Ca 0.17 -0.01 -0.02 0.00 -1.11 0.00 0.00 59.98 59.01 1ckk h ARG 37 Cb 0.40 -0.02 -0.02 0.00 -0.01 0.00 0.00 29.97 30.32 1ckk h ARG 37 CO 0.01 0.07 0.16 0.77 -3.11 0.00 0.00 179.97 177.86 1ckk h SER 38 N 0.11 0.46 0.27 -3.80 0.02 -0.82 -0.66 113.55 109.12 1ckk h SER 38 Ca 0.06 -0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1ckk h SER 38 Cb 0.12 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1ckk h SER 38 CO -0.01 0.41 -0.04 0.18 -1.14 0.00 0.00 176.83 176.23 1ckk n LEU 39 N -4.40 0.28 -1.01 5.07 4.77 -0.54 -4.87 117.00 116.32 1ckk n LEU 39 Ca 0.02 0.04 0.00 0.00 -0.03 0.00 0.00 56.01 56.04 1ckk n LEU 39 Cb 0.13 -0.14 0.00 0.00 -2.33 0.00 0.00 43.42 41.08 1ckk n LEU 39 CO 0.37 0.05 0.00 0.61 -1.33 0.00 0.00 177.39 177.09 1ckk n GLY 40 N 1.18 -1.29 3.82 -0.72 0.00 -0.26 -5.12 105.19 102.81 1ckk n GLY 40 Ca 0.18 -0.36 -0.04 0.00 0.00 0.00 0.00 46.02 45.80 1ckk n GLY 40 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1ckk s GLN 41 N -0.39 1.32 -0.39 1.61 -1.52 -1.25 -4.99 119.66 114.04 1ckk s GLN 41 Ca 0.00 -0.80 0.02 0.00 -1.95 0.00 0.00 55.36 52.63 1ckk s GLN 41 Cb 0.00 0.40 0.16 0.00 -0.22 0.00 0.00 33.01 33.35 1ckk s GLN 41 CO 0.00 -0.61 0.29 0.54 -0.25 0.00 0.00 175.29 175.25 1ckk s ASN 42 N -3.18 2.11 -0.48 5.90 2.20 -1.26 -4.60 114.94 115.63 1ckk s ASN 42 Ca 0.17 -2.70 -0.28 0.00 -0.94 0.00 0.00 52.86 49.11 1ckk s ASN 42 Cb -0.02 -0.44 -0.01 0.00 -2.00 0.00 0.00 41.25 38.78 1ckk s ASN 42 CO 0.04 -0.23 1.73 -2.16 -2.94 0.00 0.00 177.10 173.55 1ckk s PRO 43 N 0.47 3.08 0.66 3.55 0.04 -1.26 -4.97 135.00 136.57 1ckk s PRO 43 Ca 0.26 0.94 -0.18 0.00 0.04 0.00 0.00 61.00 62.07 1ckk s PRO 43 Cb -0.08 -4.24 -0.00 0.00 0.04 0.00 0.00 34.50 30.22 1ckk s PRO 43 CO -0.11 -2.17 1.27 0.99 0.04 0.00 0.00 177.00 177.01 1ckk s THR 44 N 7.48 2.14 0.18 1.26 2.01 -1.26 -4.61 115.64 122.85 1ckk s THR 44 Ca 0.70 0.09 -0.18 0.00 0.31 0.00 0.00 61.69 62.60 1ckk s THR 44 Cb -0.16 -2.96 0.13 0.00 0.01 0.00 0.00 72.50 69.51 1ckk s THR 44 CO 0.27 -0.02 1.63 -0.08 -0.69 0.00 0.00 174.62 175.73 1ckk h GLU 45 N 0.41 -0.09 -0.94 4.92 4.81 -2.00 0.21 114.58 121.90 1ckk h GLU 45 Ca -0.50 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 58.73 1ckk h GLU 45 Cb 1.33 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 30.68 1ckk h GLU 45 CO 0.53 -0.06 0.59 0.00 -0.73 0.00 0.00 179.01 179.33 1ckk h ALA 46 N 1.24 1.27 0.07 2.92 0.00 -2.00 -2.53 119.26 120.23 1ckk h ALA 46 Ca 0.22 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 1ckk h ALA 46 Cb 0.43 -0.38 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1ckk h ALA 46 CO -0.52 0.65 -0.04 0.93 0.00 0.00 0.00 179.25 180.27 1ckk h GLU 47 N 1.29 -0.10 -0.54 0.00 3.07 -1.33 -2.48 114.58 114.49 1ckk h GLU 47 Ca 0.34 0.01 0.11 0.00 -0.50 0.00 0.00 59.36 59.32 1ckk h GLU 47 Cb -0.09 0.02 -0.09 0.00 -0.84 0.00 0.00 28.75 27.75 1ckk h GLU 47 CO -0.07 0.16 -0.04 -0.07 -1.40 0.00 0.00 179.01 177.60 1ckk h LEU 48 N -0.35 -0.31 -1.32 1.33 3.38 -0.48 0.25 115.31 117.80 1ckk h LEU 48 Ca -0.01 0.14 0.06 0.00 0.09 0.00 0.00 57.88 58.16 1ckk h LEU 48 Cb 0.31 0.26 -0.05 0.00 0.09 0.00 0.00 40.66 41.27 1ckk h LEU 48 CO 0.02 -0.12 0.50 -0.61 0.09 0.00 0.00 178.44 178.32 1ckk h GLN 49 N 0.08 0.80 -0.19 1.13 5.75 -1.37 0.23 115.11 121.54 1ckk h GLN 49 Ca 0.27 -0.05 -0.03 0.00 -0.15 0.00 0.00 58.65 58.70 1ckk h GLN 49 Cb 0.43 -0.18 -0.01 0.00 1.07 0.00 0.00 27.48 28.79 1ckk h GLN 49 CO -0.49 0.53 0.01 -0.44 -2.65 0.00 0.00 178.83 175.79 1ckk h ASP 50 N 0.83 0.32 -0.21 -0.69 3.32 -0.10 -1.76 116.42 118.13 1ckk h ASP 50 Ca 0.32 -0.29 -0.11 0.00 0.02 0.00 0.00 57.03 56.97 1ckk h ASP 50 Cb 0.22 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 1ckk h ASP 50 CO -0.11 0.54 -0.26 -0.03 -1.72 0.00 0.00 179.24 177.66 1ckk h MET 51 N 0.10 0.68 0.00 3.56 4.05 -0.42 -2.54 114.93 120.36 1ckk h MET 51 Ca 0.06 -0.28 -0.04 0.00 -0.28 0.00 0.00 59.70 59.16 1ckk h MET 51 Cb 0.36 -0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.13 1ckk h MET 51 CO 0.01 0.87 -0.19 0.82 0.23 0.00 0.00 176.91 178.65 1ckk h ILE 52 N 0.59 0.80 0.00 1.77 1.08 -0.42 -1.30 117.51 120.03 1ckk h ILE 52 Ca 0.08 -0.74 0.00 0.00 -0.39 0.00 0.00 64.86 63.81 1ckk h ILE 52 Cb 0.75 1.44 0.00 0.00 -3.07 0.00 0.00 36.82 35.94 1ckk h ILE 52 CO 0.06 0.18 0.00 0.59 -0.69 0.00 0.00 178.15 178.29 1ckk n ASN 53 N -3.83 0.00 0.21 1.72 5.03 -0.68 -1.88 115.26 115.83 1ckk n ASN 53 Ca -0.02 0.40 0.10 0.00 0.87 0.00 0.00 54.58 55.94 1ckk n ASN 53 Cb 0.29 -0.46 0.33 0.00 -1.02 0.00 0.00 39.78 38.92 1ckk n ASN 53 CO 0.00 0.00 0.00 -0.08 -1.83 0.00 0.00 177.26 175.35 1ckk h GLU 54 N 0.00 0.00 0.00 3.52 4.22 -1.28 -3.37 114.58 117.67 1ckk h GLU 54 Ca 0.00 0.00 -0.14 0.00 0.08 0.00 0.00 59.36 59.30 1ckk h GLU 54 Cb 0.28 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.51 1ckk h GLU 54 CO 0.00 0.19 -1.48 0.28 -2.18 0.00 0.00 179.01 175.82 1ckk n VAL 55 N -3.23 0.47 -1.51 0.32 0.31 -1.05 -4.91 118.33 108.73 1ckk n VAL 55 Ca 0.02 -0.13 -0.21 0.00 -0.01 0.00 0.00 64.34 64.01 1ckk n VAL 55 Cb 0.50 -1.49 -0.21 0.00 -0.91 0.00 0.00 33.84 31.73 1ckk n VAL 55 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1ckk n ASP 56 N -3.28 -1.11 -0.03 4.52 2.03 -0.79 -4.64 116.55 113.25 1ckk n ASP 56 Ca -0.17 -0.66 0.11 0.00 0.52 0.00 0.00 54.79 54.60 1ckk n ASP 56 Cb 0.63 -0.66 0.15 0.00 -0.72 0.00 0.00 41.12 40.51 1ckk n ASP 56 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1ckk n ALA 57 N 7.00 3.87 0.08 -1.67 0.00 -1.26 -4.08 120.51 124.46 1ckk n ALA 57 Ca 0.66 -0.43 -0.08 0.00 0.00 0.00 0.00 53.44 53.58 1ckk n ALA 57 Cb 0.17 -1.01 -0.07 0.00 0.00 0.00 0.00 19.45 18.54 1ckk n ALA 57 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1ckk h ASP 58 N 0.14 0.14 0.00 0.00 3.32 -1.93 -3.47 116.42 114.62 1ckk h ASP 58 Ca 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 57.03 56.92 1ckk h ASP 58 Cb 0.51 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 40.01 1ckk h ASP 58 CO 0.00 1.03 0.00 0.61 -1.72 0.00 0.00 179.24 179.16 1ckk n GLY 59 N 1.15 2.02 0.00 2.75 0.00 -1.26 -5.03 105.19 104.82 1ckk n GLY 59 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.99 1ckk n GLY 59 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1ckk n ASN 60 N 0.00 0.00 0.00 1.61 0.23 -1.26 -5.04 115.26 110.80 1ckk n ASN 60 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1ckk n ASN 60 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 1ckk n ASN 60 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1ckk n GLY 61 N 2.96 0.00 3.01 4.83 0.00 -1.26 -5.10 105.19 109.63 1ckk n GLY 61 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 1ckk n GLY 61 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1ckk s THR 62 N 0.00 0.02 -0.13 2.61 -4.23 -1.26 -4.71 115.64 107.94 1ckk s THR 62 Ca 0.00 -0.14 -0.18 0.00 -1.18 0.00 0.00 61.69 60.19 1ckk s THR 62 Cb 0.00 -0.21 -0.04 0.00 1.34 0.00 0.00 72.50 73.59 1ckk s THR 62 CO 0.00 -0.08 0.47 -0.63 -0.54 0.00 0.00 174.62 173.84 1ckk s ILE 63 N -0.20 5.19 0.54 2.99 -1.09 -1.05 -4.64 121.20 122.94 1ckk s ILE 63 Ca -0.03 0.93 0.01 0.00 -2.23 0.00 0.00 60.65 59.34 1ckk s ILE 63 Cb -0.02 -3.81 0.01 0.00 -1.58 0.00 0.00 42.46 37.06 1ckk s ILE 63 CO 0.00 0.31 0.12 -0.62 -1.23 0.00 0.00 174.94 173.52 1ckk s ASP 64 N 0.67 4.30 0.12 3.58 -1.08 -1.26 -1.05 116.67 121.95 1ckk s ASP 64 Ca 0.25 -1.60 -0.14 0.00 -0.52 0.00 0.00 52.55 50.54 1ckk s ASP 64 Cb -0.15 0.66 -0.03 0.00 -1.46 0.00 0.00 42.92 41.93 1ckk s ASP 64 CO 0.10 -1.00 1.53 0.15 0.52 0.00 0.00 175.17 176.48 1ckk h PHE 65 N 1.11 0.81 -0.15 -5.34 3.57 -1.98 -1.98 116.94 112.98 1ckk h PHE 65 Ca -0.42 -0.17 -0.16 0.00 3.53 0.00 0.00 57.97 60.75 1ckk h PHE 65 Cb 1.32 -0.20 -0.01 0.00 2.79 0.00 0.00 35.95 39.86 1ckk h PHE 65 CO 1.50 0.85 -0.60 -1.00 -2.23 0.00 0.00 178.31 176.83 1ckk h PRO 66 N 0.53 0.48 0.00 6.41 0.13 -1.98 -2.75 132.00 134.83 1ckk h PRO 66 Ca 0.10 -0.33 -0.07 0.00 -0.87 0.00 0.00 66.00 64.83 1ckk h PRO 66 Cb 0.58 0.05 -0.01 0.00 0.13 0.00 0.00 31.00 31.74 1ckk h PRO 66 CO 0.03 0.94 -0.33 0.93 -0.23 0.00 0.00 178.00 179.34 1ckk h GLU 67 N 0.36 0.00 0.17 0.86 5.08 -1.93 -1.88 114.58 117.24 1ckk h GLU 67 Ca -0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1ckk h GLU 67 Cb 1.14 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.39 1ckk h GLU 67 CO 0.11 0.33 -0.08 0.35 -1.00 0.00 0.00 179.01 178.72 1ckk h PHE 68 N 0.00 -0.21 0.00 4.33 3.57 -1.10 -2.70 116.94 120.83 1ckk h PHE 68 Ca -0.00 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1ckk h PHE 68 Cb 0.65 0.07 0.00 0.00 2.79 0.00 0.00 35.95 39.46 1ckk h PHE 68 CO 0.00 0.20 0.00 -0.07 -2.23 0.00 0.00 178.31 176.21 1ckk h LEU 69 N -0.72 0.00 0.11 0.59 3.38 -1.44 -2.70 115.31 114.55 1ckk h LEU 69 Ca -0.02 0.00 -0.23 0.00 0.09 0.00 0.00 57.88 57.71 1ckk h LEU 69 Cb 0.50 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.28 1ckk h LEU 69 CO 0.04 0.00 -0.98 0.74 0.09 0.00 0.00 178.44 178.33 1ckk h THR 70 N 0.00 1.39 -0.16 0.22 2.02 -1.25 -3.23 112.91 111.90 1ckk h THR 70 Ca 0.00 -2.42 -0.16 0.00 0.77 0.00 0.00 66.41 64.60 1ckk h THR 70 Cb 0.35 2.88 0.01 0.00 -1.74 0.00 0.00 68.15 69.64 1ckk h THR 70 CO 0.00 0.71 -0.54 -0.03 0.37 0.00 0.00 175.52 176.03 1ckk h MET 71 N -0.04 0.65 0.00 6.66 -1.53 -1.34 -3.04 114.93 116.30 1ckk h MET 71 Ca -0.15 -0.49 0.00 0.00 -3.44 0.00 0.00 59.70 55.62 1ckk h MET 71 Cb 1.71 0.09 0.00 0.00 -0.55 0.00 0.00 31.60 32.85 1ckk h MET 71 CO 0.19 1.11 0.00 -1.33 0.14 0.00 0.00 176.91 177.01 1ckk n MET 72 N -4.14 0.01 -0.00 0.39 2.00 -1.03 -2.09 117.12 112.25 1ckk n MET 72 Ca -0.07 0.37 0.11 0.00 0.00 0.00 0.00 57.70 58.11 1ckk n MET 72 Cb 0.62 -1.50 -0.15 0.00 0.00 0.00 0.00 33.22 32.19 1ckk n MET 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1ckk n ALA 73 N -1.47 2.93 -0.02 3.04 0.00 -1.15 -4.39 120.51 119.45 1ckk n ALA 73 Ca 0.02 -0.51 0.09 0.00 0.00 0.00 0.00 53.44 53.04 1ckk n ALA 73 Cb 0.07 -0.78 -0.16 0.00 0.00 0.00 0.00 19.45 18.58 1ckk n ALA 73 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1ckk n ARG 74 N -2.23 0.65 -1.18 0.00 0.63 -0.89 -4.33 116.66 109.32 1ckk n ARG 74 Ca -0.03 -0.18 -0.21 0.00 -0.92 0.00 0.00 57.85 56.51 1ckk n ARG 74 Cb 0.55 -1.50 0.19 0.00 0.45 0.00 0.00 32.46 32.15 1ckk n ARG 74 CO 0.00 0.00 0.00 1.17 -2.51 0.00 0.00 177.63 176.29 1ckk n LYS 75 N -2.28 2.38 -0.13 -0.14 3.00 -0.98 -4.39 118.16 115.62 1ckk n LYS 75 Ca -0.06 -2.94 -0.20 0.00 -0.00 0.00 0.00 58.31 55.11 1ckk n LYS 75 Cb 0.60 -2.15 -0.11 0.00 0.00 0.00 0.00 35.03 33.37 1ckk n LYS 75 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.40 176.07 1ckk n MET 76 N -1.00 0.61 -3.51 1.64 2.81 -1.26 -4.73 117.12 111.69 1ckk n MET 76 Ca 0.56 0.17 -0.27 0.00 -1.81 0.00 0.00 57.70 56.35 1ckk n MET 76 Cb 1.62 -1.49 -0.09 0.00 -0.71 0.00 0.00 33.22 32.55 1ckk n MET 76 CO 0.00 0.00 0.00 0.36 1.51 0.00 0.00 175.97 177.84 1ckk n LYS 77 N -3.47 2.44 0.00 0.03 2.85 -1.26 -4.92 118.16 113.83 1ckk n LYS 77 Ca -0.47 -4.64 0.00 0.00 -1.05 0.00 0.00 58.31 52.15 1ckk n LYS 77 Cb 0.95 -2.27 0.00 0.00 -0.65 0.00 0.00 35.03 33.06 1ckk n LYS 77 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1ckk n ASP 78 N 1.06 0.00 0.11 -5.58 9.92 -1.26 -5.10 116.55 115.70 1ckk n ASP 78 Ca 0.28 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.54 1ckk n ASP 78 Cb 0.40 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.88 1ckk n ASP 78 CO 0.00 0.00 0.00 0.41 0.13 0.00 0.00 177.20 177.74 1ckk n THR 79 N -0.64 0.00 -1.85 -3.53 -1.04 -1.26 -5.01 114.28 100.94 1ckk n THR 79 Ca 0.00 0.00 -0.22 0.00 -2.04 0.00 0.00 64.05 61.79 1ckk n THR 79 Cb 0.00 0.00 -0.09 0.00 -1.82 0.00 0.00 70.33 68.42 1ckk n THR 79 CO 0.00 0.00 0.00 1.51 -0.64 0.00 0.00 175.07 175.94 1ckk s ASP 80 N -2.00 4.27 -0.17 8.00 -4.77 -1.26 -4.55 116.67 116.19 1ckk s ASP 80 Ca 0.00 -1.34 0.01 0.00 -3.30 0.00 0.00 52.55 47.92 1ckk s ASP 80 Cb 0.00 -2.59 -0.22 0.00 -1.09 0.00 0.00 42.92 39.01 1ckk s ASP 80 CO 0.00 -3.88 0.15 -0.24 0.70 0.00 0.00 175.17 171.90 1ckk n SER 81 N 16.90 1.72 0.11 2.11 2.88 -1.26 -3.85 113.62 132.23 1ckk n SER 81 Ca 0.43 0.09 0.01 0.00 -1.33 0.00 0.00 58.87 58.07 1ckk n SER 81 Cb 0.47 -0.42 -0.01 0.00 -0.75 0.00 0.00 64.21 63.50 1ckk n SER 81 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 1ckk h GLU 82 N 0.03 0.00 0.00 -1.46 4.81 -2.00 -3.18 114.58 112.78 1ckk h GLU 82 Ca -0.48 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.75 1ckk h GLU 82 Cb 2.01 0.00 0.00 0.00 0.63 0.00 0.00 28.75 31.39 1ckk h GLU 82 CO 0.02 0.53 0.00 0.93 -0.73 0.00 0.00 179.01 179.76 1ckk h GLU 83 N 0.00 0.00 0.20 1.92 4.39 -1.92 -3.10 114.58 116.07 1ckk h GLU 83 Ca -0.03 0.00 -0.32 0.00 0.34 0.00 0.00 59.36 59.35 1ckk h GLU 83 Cb 1.46 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 30.13 1ckk h GLU 83 CO 0.07 0.00 -1.51 1.49 -1.16 0.00 0.00 179.01 177.90 1ckk h GLU 84 N 0.00 0.42 -0.20 2.33 4.81 -1.65 -3.28 114.58 117.00 1ckk h GLU 84 Ca 0.00 -0.71 -0.09 0.00 -0.13 0.00 0.00 59.36 58.42 1ckk h GLU 84 Cb 0.65 0.27 -0.01 0.00 0.63 0.00 0.00 28.75 30.28 1ckk h GLU 84 CO 0.00 1.33 -0.28 0.82 -0.73 0.00 0.00 179.01 180.14 1ckk h ILE 85 N 0.11 1.27 0.00 2.32 2.04 -1.61 -1.75 117.51 119.89 1ckk h ILE 85 Ca -0.25 -1.29 -0.00 0.00 1.00 0.00 0.00 64.86 64.31 1ckk h ILE 85 Cb 2.10 1.43 -0.00 0.00 -0.74 0.00 0.00 36.82 39.60 1ckk h ILE 85 CO 0.23 0.40 -0.01 -0.09 0.00 0.00 0.00 178.15 178.68 1ckk h ARG 86 N 0.35 0.00 0.18 2.37 2.43 -1.61 0.19 114.38 118.29 1ckk h ARG 86 Ca 0.05 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.21 1ckk h ARG 86 Cb 0.68 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.24 1ckk h ARG 86 CO 0.05 0.01 -0.09 0.93 -1.51 0.00 0.00 179.97 179.36 1ckk h GLU 87 N 0.00 -0.23 -0.05 0.20 5.08 -1.38 -1.78 114.58 116.42 1ckk h GLU 87 Ca -0.00 0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.39 1ckk h GLU 87 Cb 0.01 0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.31 1ckk h GLU 87 CO 0.00 0.09 0.04 0.00 -1.00 0.00 0.00 179.01 178.14 1ckk h ALA 88 N -0.65 1.94 -0.08 3.43 0.00 -1.27 -1.76 119.26 120.85 1ckk h ALA 88 Ca -0.02 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 1ckk h ALA 88 Cb 0.43 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1ckk h ALA 88 CO 0.04 -0.07 -0.08 0.35 0.00 0.00 0.00 179.25 179.50 1ckk h PHE 89 N 0.00 0.24 -1.09 0.00 3.04 -0.65 -2.33 116.94 116.16 1ckk h PHE 89 Ca 0.02 -0.07 0.30 0.00 3.98 0.00 0.00 57.97 62.20 1ckk h PHE 89 Cb 0.10 -0.05 -0.10 0.00 2.56 0.00 0.00 35.95 38.46 1ckk h PHE 89 CO 0.00 0.63 0.70 -0.09 -2.02 0.00 0.00 178.31 177.53 1ckk h ARG 90 N -0.21 0.32 -0.04 1.11 9.65 -0.41 0.90 114.38 125.70 1ckk h ARG 90 Ca 0.01 -0.02 -0.18 0.00 -1.10 0.00 0.00 59.98 58.69 1ckk h ARG 90 Cb 0.59 -0.07 -0.01 0.00 -1.39 0.00 0.00 29.97 29.08 1ckk h ARG 90 CO 0.02 0.21 -0.77 0.28 2.80 0.00 0.00 179.97 182.52 1ckk h VAL 91 N 0.33 1.43 0.03 0.20 2.07 -1.24 -3.22 116.25 115.85 1ckk h VAL 91 Ca 0.64 -2.30 -0.23 0.00 0.82 0.00 0.00 66.70 65.63 1ckk h VAL 91 Cb 1.71 2.24 -0.02 0.00 -1.52 0.00 0.00 31.29 33.69 1ckk h VAL 91 CO -0.33 0.68 -1.09 -0.26 0.02 0.00 0.00 177.57 176.59 1ckk h PHE 92 N 0.18 0.13 -2.44 1.57 0.04 0.11 -3.35 116.94 113.17 1ckk h PHE 92 Ca -0.03 -0.09 -0.81 0.00 2.80 0.00 0.00 57.97 59.84 1ckk h PHE 92 Cb 1.34 -0.01 -0.27 0.00 2.20 0.00 0.00 35.95 39.22 1ckk h PHE 92 CO 0.03 1.07 0.97 -3.47 -0.60 0.00 0.00 178.31 176.31 1ckk n ASP 93 N -3.39 7.10 -0.49 2.17 2.03 0.19 -4.48 116.55 119.68 1ckk n ASP 93 Ca -0.03 -3.61 0.41 0.00 0.52 0.00 0.00 54.79 52.08 1ckk n ASP 93 Cb 0.97 -1.20 0.71 0.00 -0.72 0.00 0.00 41.12 40.88 1ckk n ASP 93 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 1ckk h LYS 94 N 4.55 0.06 -0.01 -0.67 3.64 -1.70 2.07 116.57 124.51 1ckk h LYS 94 Ca 0.44 -0.00 -0.17 0.00 -1.27 0.00 0.00 60.65 59.65 1ckk h LYS 94 Cb 0.40 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.19 1ckk h LYS 94 CO 1.22 0.04 -0.78 -0.44 -2.27 0.00 0.00 179.45 177.23 1ckk h ASP 95 N 0.07 0.18 -0.19 4.20 3.32 -1.89 -3.47 116.42 118.64 1ckk h ASP 95 Ca 0.79 -0.13 -0.08 0.00 0.02 0.00 0.00 57.03 57.63 1ckk h ASP 95 Cb 2.81 -0.05 -0.03 0.00 0.22 0.00 0.00 39.33 42.27 1ckk h ASP 95 CO -0.20 0.88 -0.07 0.61 -1.72 0.00 0.00 179.24 178.73 1ckk n GLY 96 N 0.66 0.60 0.26 2.75 0.00 0.70 -4.87 105.19 105.28 1ckk n GLY 96 Ca -0.02 -0.19 -0.11 0.00 0.00 0.00 0.00 46.02 45.70 1ckk n GLY 96 CO 0.00 0.00 0.00 3.45 0.00 0.00 0.00 173.32 176.77 1ckk h ASN 97 N 0.00 0.90 0.00 1.61 -1.07 -1.90 -3.47 115.58 111.64 1ckk h ASN 97 Ca -0.08 -0.40 0.00 0.00 0.07 0.00 0.00 56.30 55.89 1ckk h ASN 97 Cb 0.60 -0.25 0.00 0.00 -2.07 0.00 0.00 38.32 36.60 1ckk h ASN 97 CO 0.12 1.16 0.00 0.61 0.07 0.00 0.00 177.43 179.40 1ckk n GLY 98 N 0.05 1.54 3.77 9.14 0.00 -1.26 -5.07 105.19 113.37 1ckk n GLY 98 Ca -0.02 -0.02 -0.25 0.00 0.00 0.00 0.00 46.02 45.73 1ckk n GLY 98 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1ckk s TYR 99 N -0.04 3.04 0.05 1.61 2.02 -1.26 -0.21 117.35 122.56 1ckk s TYR 99 Ca 0.00 -0.08 0.08 0.00 -0.37 0.00 0.00 57.07 56.69 1ckk s TYR 99 Cb 0.00 -1.43 -0.03 0.00 -0.40 0.00 0.00 41.96 40.11 1ckk s TYR 99 CO 0.00 0.53 -0.21 0.42 -1.57 0.00 0.00 175.55 174.71 1ckk s ILE 100 N -1.91 1.73 0.08 2.71 1.01 0.67 -4.89 121.20 120.60 1ckk s ILE 100 Ca 0.31 -1.27 0.08 0.00 0.00 0.00 0.00 60.65 59.77 1ckk s ILE 100 Cb -0.09 -1.51 -0.03 0.00 0.01 0.00 0.00 42.46 40.84 1ckk s ILE 100 CO 0.23 0.19 -0.21 -0.94 0.00 0.00 0.00 174.94 174.21 1ckk s SER 101 N -1.29 2.50 0.53 3.58 1.04 -1.26 -1.00 113.70 117.80 1ckk s SER 101 Ca 0.08 -0.61 0.40 0.00 0.48 0.00 0.00 55.95 56.30 1ckk s SER 101 Cb -0.09 -0.17 1.59 0.00 0.10 0.00 0.00 66.02 67.45 1ckk s SER 101 CO 0.02 0.10 1.69 0.00 0.98 0.00 0.00 173.24 176.03 1ckk h ALA 102 N 4.42 3.33 -0.21 5.32 0.00 -1.93 0.76 119.26 130.94 1ckk h ALA 102 Ca -0.45 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.42 1ckk h ALA 102 Cb 1.17 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.08 1ckk h ALA 102 CO 0.41 -1.79 0.04 0.00 0.00 0.00 0.00 179.25 177.91 1ckk h ALA 103 N 1.29 0.27 -0.25 0.00 0.00 -1.96 -0.36 119.26 118.25 1ckk h ALA 103 Ca 0.75 -0.16 0.05 0.00 0.00 0.00 0.00 54.91 55.55 1ckk h ALA 103 Cb 2.86 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 20.52 1ckk h ALA 103 CO -0.08 -0.07 -0.07 0.93 0.00 0.00 0.00 179.25 179.97 1ckk h GLU 104 N 0.15 -0.01 0.12 0.00 5.08 0.20 -1.87 114.58 118.24 1ckk h GLU 104 Ca 0.06 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.43 1ckk h GLU 104 Cb 0.29 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.52 1ckk h GLU 104 CO 0.00 -0.00 -0.16 -0.07 -1.00 0.00 0.00 179.01 177.77 1ckk h LEU 105 N -0.01 -0.45 -1.63 1.33 -0.00 -1.32 0.82 115.31 114.05 1ckk h LEU 105 Ca 0.12 0.05 0.27 0.00 -0.00 0.00 0.00 57.88 58.32 1ckk h LEU 105 Cb 0.19 0.17 -0.04 0.00 -0.00 0.00 0.00 40.66 40.98 1ckk h LEU 105 CO -0.26 -0.24 0.91 -0.09 -0.00 0.00 0.00 178.44 178.76 1ckk h ARG 106 N -0.33 0.00 0.11 1.13 2.43 -0.37 1.32 114.38 118.68 1ckk h ARG 106 Ca 0.02 0.00 -0.27 0.00 -0.81 0.00 0.00 59.98 58.91 1ckk h ARG 106 Cb 0.34 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.89 1ckk h ARG 106 CO -0.08 0.00 -1.28 1.25 -1.51 0.00 0.00 179.97 178.36 1ckk h HIS 107 N 0.00 0.44 0.00 2.20 2.76 -0.09 -3.21 115.15 117.25 1ckk h HIS 107 Ca 0.44 -0.32 -0.22 0.00 -2.20 0.00 0.00 60.37 58.08 1ckk h HIS 107 Cb 2.26 -0.02 -0.04 0.00 1.55 0.00 0.00 27.41 31.16 1ckk h HIS 107 CO 0.00 1.27 -1.49 -0.24 -1.30 0.00 0.00 177.93 176.17 1ckk h VAL 108 N 0.07 0.68 -0.04 5.26 3.04 0.17 -3.19 116.25 122.23 1ckk h VAL 108 Ca -0.14 -2.32 -0.00 0.00 -1.01 0.00 0.00 66.70 63.23 1ckk h VAL 108 Cb 1.96 2.22 -0.00 0.00 -2.01 0.00 0.00 31.29 33.46 1ckk h VAL 108 CO 0.19 0.39 0.01 0.24 -1.01 0.00 0.00 177.57 177.39 1ckk h MET 109 N 0.00 0.06 0.00 4.17 2.07 0.11 -2.40 114.93 118.94 1ckk h MET 109 Ca -0.20 -0.01 0.00 0.00 -2.07 0.00 0.00 59.70 57.42 1ckk h MET 109 Cb 1.75 -0.01 0.00 0.00 -1.87 0.00 0.00 31.60 31.48 1ckk h MET 109 CO 0.06 0.22 0.00 1.15 1.07 0.00 0.00 176.91 179.41 1ckk h THR 110 N -0.11 0.00 -0.01 2.22 2.02 -1.54 -2.98 112.91 112.51 1ckk h THR 110 Ca 0.01 -0.65 0.00 0.00 0.77 0.00 0.00 66.41 66.55 1ckk h THR 110 Cb 0.18 1.62 0.00 0.00 -1.74 0.00 0.00 68.15 68.20 1ckk h THR 110 CO -0.00 0.00 -0.10 0.59 0.37 0.00 0.00 175.52 176.38 1ckk n ASN 111 N -2.66 0.67 -0.12 4.18 5.03 -1.07 -4.00 115.26 117.30 1ckk n ASN 111 Ca 0.04 -0.83 -0.19 0.00 0.87 0.00 0.00 54.58 54.47 1ckk n ASN 111 Cb 0.43 -0.02 -0.10 0.00 -1.02 0.00 0.00 39.78 39.07 1ckk n ASN 111 CO 0.00 0.00 0.00 0.18 -1.83 0.00 0.00 177.26 175.61 1ckk n LEU 112 N -0.72 2.64 0.00 3.41 4.77 -0.93 -4.47 117.00 121.71 1ckk n LEU 112 Ca 0.16 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 56.13 1ckk n LEU 112 Cb 0.28 -0.79 0.00 0.00 -2.33 0.00 0.00 43.42 40.58 1ckk n LEU 112 CO 0.22 0.79 0.00 0.61 -1.33 0.00 0.00 177.39 177.68 1ckk n GLY 113 N 2.13 1.34 3.65 -0.72 0.00 -1.21 -5.00 105.19 105.38 1ckk n GLY 113 Ca -0.43 -0.10 -0.31 0.00 0.00 0.00 0.00 46.02 45.18 1ckk n GLY 113 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1ckk s GLU 114 N 0.00 2.55 -0.67 1.61 2.56 -1.21 -4.99 118.70 118.55 1ckk s GLU 114 Ca 0.00 -0.77 0.05 0.00 0.00 0.00 0.00 54.97 54.25 1ckk s GLU 114 Cb 0.00 -2.53 0.21 0.00 2.00 0.00 0.00 34.13 33.81 1ckk s GLU 114 CO 0.00 0.57 0.64 0.36 -0.56 0.00 0.00 175.26 176.27 1ckk n LYS 115 N 1.07 2.22 -0.92 4.30 2.85 -1.26 -3.12 118.16 123.31 1ckk n LYS 115 Ca -0.13 -4.60 -0.33 0.00 -1.05 0.00 0.00 58.31 52.20 1ckk n LYS 115 Cb 0.52 -2.27 0.04 0.00 -0.65 0.00 0.00 35.03 32.66 1ckk n LYS 115 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 177.40 178.63 1ckk n LEU 116 N 1.36 -5.46 0.00 -5.58 4.32 -1.26 -4.93 117.00 105.45 1ckk n LEU 116 Ca 0.25 0.16 0.00 0.00 -0.02 0.00 0.00 56.01 56.40 1ckk n LEU 116 Cb 0.38 -0.69 0.00 0.00 -1.62 0.00 0.00 43.42 41.49 1ckk n LEU 116 CO 0.35 -5.44 0.00 0.41 -1.22 0.00 0.00 177.39 171.49 1ckk n THR 117 N -2.35 0.00 0.06 -5.08 -1.04 -1.26 -4.92 114.28 99.69 1ckk n THR 117 Ca -0.02 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.99 1ckk n THR 117 Cb 0.53 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.04 1ckk n THR 117 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1ckk n ASP 118 N 0.00 0.94 -0.21 8.00 9.92 -1.26 -4.39 116.55 129.56 1ckk n ASP 118 Ca 0.00 0.18 0.13 0.00 -0.53 0.00 0.00 54.79 54.57 1ckk n ASP 118 Cb 0.00 -0.24 0.44 0.00 -0.64 0.00 0.00 41.12 40.67 1ckk n ASP 118 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 1ckk h GLU 119 N 0.00 0.55 0.40 -1.24 3.07 -2.00 -1.82 114.58 113.53 1ckk h GLU 119 Ca 0.00 -0.03 -0.02 0.00 -0.50 0.00 0.00 59.36 58.81 1ckk h GLU 119 Cb 0.00 -0.12 0.00 0.00 -0.84 0.00 0.00 28.75 27.79 1ckk h GLU 119 CO 0.00 0.36 -0.19 0.93 -1.40 0.00 0.00 179.01 178.71 1ckk h GLU 120 N 0.57 -0.51 -1.23 2.33 4.39 -1.97 -2.46 114.58 115.70 1ckk h GLU 120 Ca 0.39 0.03 0.39 0.00 0.34 0.00 0.00 59.36 60.52 1ckk h GLU 120 Cb 0.72 0.12 -0.12 0.00 -0.10 0.00 0.00 28.75 29.36 1ckk h GLU 120 CO -0.15 -0.20 0.79 0.28 -1.16 0.00 0.00 179.01 178.57 1ckk h VAL 121 N -0.90 0.21 0.13 3.13 2.07 -1.56 0.46 116.25 119.79 1ckk h VAL 121 Ca -0.05 -0.05 -0.01 0.00 0.82 0.00 0.00 66.70 67.40 1ckk h VAL 121 Cb 0.55 0.04 0.00 0.00 -1.52 0.00 0.00 31.29 30.36 1ckk h VAL 121 CO 0.09 0.03 -0.06 -0.78 0.02 0.00 0.00 177.57 176.87 1ckk h ASP 122 N 0.16 -0.15 -0.38 0.57 3.58 -1.09 -2.60 116.42 116.52 1ckk h ASP 122 Ca 0.77 -0.26 0.05 0.00 0.42 0.00 0.00 57.03 58.01 1ckk h ASP 122 Cb 2.29 0.04 -0.02 0.00 1.72 0.00 0.00 39.33 43.35 1ckk h ASP 122 CO -0.41 0.19 0.26 -0.33 -2.88 0.00 0.00 179.24 176.07 1ckk h GLU 123 N -0.50 0.30 -0.54 0.28 5.08 0.23 -0.99 114.58 118.44 1ckk h GLU 123 Ca -0.02 -0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.34 1ckk h GLU 123 Cb 0.40 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.55 1ckk h GLU 123 CO 0.03 0.20 0.35 1.98 -1.00 0.00 0.00 179.01 180.57 1ckk h MET 124 N 0.31 0.68 -0.04 2.33 4.05 -0.39 -1.30 114.93 120.57 1ckk h MET 124 Ca 0.16 -0.04 -0.13 0.00 -0.28 0.00 0.00 59.70 59.41 1ckk h MET 124 Cb 0.26 -0.15 -0.01 0.00 -0.80 0.00 0.00 31.60 30.90 1ckk h MET 124 CO -0.04 0.45 -0.59 0.82 0.23 0.00 0.00 176.91 177.79 1ckk h ILE 125 N 0.70 1.40 -0.61 1.77 1.08 -0.86 -3.11 117.51 117.88 1ckk h ILE 125 Ca 0.21 -1.97 -0.03 0.00 -0.39 0.00 0.00 64.86 62.68 1ckk h ILE 125 Cb -0.04 2.02 -0.03 0.00 -3.07 0.00 0.00 36.82 35.70 1ckk h ILE 125 CO -0.06 0.57 0.28 -0.09 -0.69 0.00 0.00 178.15 178.16 1ckk h ARG 126 N 0.11 0.89 -0.91 2.37 2.43 -0.46 0.10 114.38 118.91 1ckk h ARG 126 Ca -0.00 -0.14 0.15 0.00 -0.81 0.00 0.00 59.98 59.17 1ckk h ARG 126 Cb 1.06 -0.16 -0.07 0.00 -0.42 0.00 0.00 29.97 30.39 1ckk h ARG 126 CO 0.08 0.73 0.58 1.49 -1.51 0.00 0.00 179.97 181.35 1ckk h GLU 127 N 0.84 0.69 0.00 0.20 4.57 -1.19 -0.14 114.58 119.55 1ckk h GLU 127 Ca 0.21 -0.04 -0.14 0.00 -1.18 0.00 0.00 59.36 58.20 1ckk h GLU 127 Cb 0.14 -0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 28.55 1ckk h GLU 127 CO -0.02 0.46 -0.98 0.00 -1.18 0.00 0.00 179.01 177.29 1ckk h ALA 128 N 1.60 0.64 -1.37 2.92 0.00 -1.46 -3.44 119.26 118.14 1ckk h ALA 128 Ca 0.46 -0.68 -0.45 0.00 0.00 0.00 0.00 54.91 54.24 1ckk h ALA 128 Cb 0.72 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.59 1ckk h ALA 128 CO -0.22 0.82 1.59 -0.25 0.00 0.00 0.00 179.25 181.19 1ckk n ASP 129 N -3.08 2.05 0.02 0.00 8.00 0.30 -4.77 116.55 119.07 1ckk n ASP 129 Ca -0.04 -0.48 -0.18 0.00 0.71 0.00 0.00 54.79 54.81 1ckk n ASP 129 Cb 0.80 -1.51 -0.08 0.00 -0.02 0.00 0.00 41.12 40.32 1ckk n ASP 129 CO 0.00 0.00 0.00 0.40 -0.39 0.00 0.00 177.20 177.21 1ckk h ILE 130 N 7.74 1.30 0.00 0.53 1.08 -1.85 -3.24 117.51 123.06 1ckk h ILE 130 Ca -0.21 -2.16 0.00 0.00 -0.39 0.00 0.00 64.86 62.11 1ckk h ILE 130 Cb 1.26 2.21 0.00 0.00 -3.07 0.00 0.00 36.82 37.22 1ckk h ILE 130 CO 1.18 0.67 -0.91 -0.90 -0.69 0.00 0.00 178.15 177.50 1ckk n ASP 131 N -3.87 0.75 -1.17 1.72 5.75 -1.26 -4.98 116.55 113.48 1ckk n ASP 131 Ca -0.09 0.17 0.00 0.00 -0.01 0.00 0.00 54.79 54.87 1ckk n ASP 131 Cb 0.81 0.45 0.00 0.00 -1.03 0.00 0.00 41.12 41.35 1ckk n ASP 131 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1ckk n GLY 132 N 1.26 0.73 0.34 6.12 0.00 -1.22 -4.99 105.19 107.43 1ckk n GLY 132 Ca 0.01 -0.37 0.04 0.00 0.00 0.00 0.00 46.02 45.70 1ckk n GLY 132 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1ckk n ASP 133 N -1.17 1.76 0.00 1.61 5.68 -1.26 -4.96 116.55 118.21 1ckk n ASP 133 Ca 0.00 -1.39 0.00 0.00 -0.50 0.00 0.00 54.79 52.90 1ckk n ASP 133 Cb 0.45 -0.01 0.00 0.00 -1.14 0.00 0.00 41.12 40.42 1ckk n ASP 133 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1ckk n GLY 134 N 0.46 0.46 3.03 6.12 0.00 -1.26 -4.99 105.19 109.01 1ckk n GLY 134 Ca 0.05 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.96 1ckk n GLY 134 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1ckk s GLN 135 N -0.36 0.33 0.10 1.61 -2.07 -1.26 -4.46 119.66 113.56 1ckk s GLN 135 Ca 0.00 -0.33 0.01 0.00 -1.82 0.00 0.00 55.36 53.22 1ckk s GLN 135 Cb 0.00 0.13 -0.04 0.00 -1.09 0.00 0.00 33.01 32.02 1ckk s GLN 135 CO 0.00 -0.07 0.22 0.08 -1.32 0.00 0.00 175.29 174.20 1ckk s VAL 136 N -1.05 5.23 0.23 3.63 1.01 -0.17 -4.80 120.40 124.48 1ckk s VAL 136 Ca -0.11 -0.57 0.10 0.00 0.00 0.00 0.00 61.98 61.40 1ckk s VAL 136 Cb -0.07 -3.60 -0.05 0.00 0.00 0.00 0.00 36.38 32.66 1ckk s VAL 136 CO 0.00 0.04 -0.19 0.21 0.00 0.00 0.00 175.10 175.17 1ckk s ASN 137 N -2.78 3.14 0.18 3.32 2.47 -1.26 0.24 114.94 120.24 1ckk s ASN 137 Ca 0.34 -0.98 -0.23 0.00 0.42 0.00 0.00 52.86 52.42 1ckk s ASN 137 Cb -0.12 -0.23 0.09 0.00 -1.45 0.00 0.00 41.25 39.54 1ckk s ASN 137 CO 0.27 -0.02 1.58 0.22 -3.72 0.00 0.00 177.10 175.43 1ckk h TYR 138 N 2.63 -1.04 -0.95 0.43 3.20 -0.97 0.44 116.97 120.70 1ckk h TYR 138 Ca -0.41 0.07 0.19 0.00 3.14 0.00 0.00 58.73 61.73 1ckk h TYR 138 Cb 1.23 0.54 -0.11 0.00 1.54 0.00 0.00 36.73 39.93 1ckk h TYR 138 CO 0.75 -0.40 0.54 1.49 -1.64 0.00 0.00 178.16 178.90 1ckk h GLU 139 N -0.20 0.64 -0.09 1.82 4.81 -1.96 0.38 114.58 119.98 1ckk h GLU 139 Ca 0.21 -0.04 -0.05 0.00 -0.13 0.00 0.00 59.36 59.35 1ckk h GLU 139 Cb 0.56 -0.15 -0.00 0.00 0.63 0.00 0.00 28.75 29.79 1ckk h GLU 139 CO -0.67 0.43 -0.14 0.93 -0.73 0.00 0.00 179.01 178.83 1ckk h GLU 140 N 0.66 0.24 0.00 1.92 5.08 -0.75 0.35 114.58 122.08 1ckk h GLU 140 Ca 0.55 -0.15 0.00 0.00 -1.00 0.00 0.00 59.36 58.77 1ckk h GLU 140 Cb 0.89 0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.15 1ckk h GLU 140 CO -0.41 0.72 0.00 0.35 -1.00 0.00 0.00 179.01 178.67 1ckk h PHE 141 N -0.21 0.00 0.00 4.33 3.04 0.85 -1.22 116.94 123.73 1ckk h PHE 141 Ca 0.01 0.00 -0.45 0.00 3.98 0.00 0.00 57.97 61.51 1ckk h PHE 141 Cb 0.70 0.00 -0.07 0.00 2.56 0.00 0.00 35.95 39.14 1ckk h PHE 141 CO 0.10 0.00 -2.53 0.28 -2.02 0.00 0.00 178.31 174.15 1ckk n VAL 142 N -2.76 1.51 0.27 1.41 0.31 0.00 -3.93 118.33 115.14 1ckk n VAL 142 Ca -0.02 -0.43 0.11 0.00 -0.01 0.00 0.00 64.34 64.00 1ckk n VAL 142 Cb 0.07 -1.77 0.74 0.00 -0.91 0.00 0.00 33.84 31.98 1ckk n VAL 142 CO 0.00 0.00 0.00 -0.61 -1.32 0.00 0.00 176.83 174.90 1ckk h GLN 143 N -0.77 0.00 0.00 5.55 5.75 -0.15 0.16 115.11 125.65 1ckk h GLN 143 Ca -0.67 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 57.83 1ckk h GLN 143 Cb 1.68 0.00 0.00 0.00 1.07 0.00 0.00 27.48 30.23 1ckk h GLN 143 CO -0.35 0.06 -0.24 0.52 -2.65 0.00 0.00 178.83 176.18 1ckk h MET 144 N 0.00 0.00 0.00 1.69 2.86 -1.43 -3.22 114.93 114.83 1ckk h MET 144 Ca -0.00 0.00 -0.14 0.00 -2.06 0.00 0.00 59.70 57.50 1ckk h MET 144 Cb 0.14 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.78 1ckk h MET 144 CO 0.01 0.00 -1.44 -0.12 1.06 0.00 0.00 176.91 176.42 1ckk n MET 145 N -2.74 0.54 -2.85 1.72 1.56 -0.39 -4.68 117.12 110.28 1ckk n MET 145 Ca 0.04 0.25 -0.38 0.00 -0.27 0.00 0.00 57.70 57.33 1ckk n MET 145 Cb 0.50 -1.47 -0.00 0.00 2.15 0.00 0.00 33.22 34.40 1ckk n MET 145 CO 0.00 0.00 0.00 -2.37 -0.73 0.00 0.00 175.97 172.87 1ckk n THR 146 N -4.41 5.09 -0.81 1.12 5.66 0.41 -4.77 114.28 116.57 1ckk n THR 146 Ca -0.26 -5.85 -0.20 0.00 -3.05 0.00 0.00 64.05 54.70 1ckk n THR 146 Cb 0.62 -1.71 0.14 0.00 -1.55 0.00 0.00 70.33 67.83 1ckk n THR 146 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1ckk n ALA 147 N 0.34 5.04 0.00 1.79 0.00 -1.21 -4.76 120.51 121.70 1ckk n ALA 147 Ca 0.37 -2.36 0.00 0.00 0.00 0.00 0.00 53.44 51.46 1ckk n ALA 147 Cb 0.31 -1.37 0.00 0.00 0.00 0.00 0.00 19.45 18.39 1ckk n ALA 147 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67