#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 -0.00 0.99 0.00 -1.08 -1.26 -5.16 116.67 110.16 1ckk s ASP 2 Ca 0.00 -0.30 -0.11 0.00 -0.52 0.00 0.00 52.55 51.62 1ckk s ASP 2 Cb 0.00 0.23 0.17 0.00 -1.46 0.00 0.00 42.92 41.86 1ckk s ASP 2 CO 0.00 -0.45 0.39 0.00 0.52 0.00 0.00 175.17 175.63 1ckk n GLN 3 N -0.81 -1.93 -4.55 4.34 6.02 -1.26 -4.99 117.38 114.20 1ckk n GLN 3 Ca 0.01 -0.66 -0.30 0.00 -0.01 0.00 0.00 57.00 56.04 1ckk n GLN 3 Cb 0.59 -1.09 -0.17 0.00 1.02 0.00 0.00 30.24 30.60 1ckk n GLN 3 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1ckk s LEU 4 N 0.00 1.91 0.35 1.08 1.43 -1.26 -5.00 118.68 117.19 1ckk s LEU 4 Ca 0.30 -0.52 0.16 0.00 -1.03 0.00 0.00 54.13 53.04 1ckk s LEU 4 Cb -0.05 -1.27 1.15 0.00 0.03 0.00 0.00 46.19 46.05 1ckk s LEU 4 CO 0.25 0.04 1.63 0.00 0.23 0.00 0.00 176.35 178.51 1ckk h THR 5 N 5.90 0.19 -0.73 5.49 1.03 -2.03 0.69 112.91 123.45 1ckk h THR 5 Ca -0.32 -0.07 0.21 0.00 -0.01 0.00 0.00 66.41 66.22 1ckk h THR 5 Cb 1.18 -0.03 -0.03 0.00 -1.07 0.00 0.00 68.15 68.21 1ckk h THR 5 CO 0.52 0.04 0.87 1.05 -0.01 0.00 0.00 175.52 177.98 1ckk h GLU 6 N 0.20 0.00 0.53 0.00 -0.00 -2.00 -0.87 114.58 112.44 1ckk h GLU 6 Ca 0.76 0.00 -0.03 0.00 -0.00 0.00 0.00 59.36 60.09 1ckk h GLU 6 Cb 1.83 0.00 0.01 0.00 -0.00 0.00 0.00 28.75 30.58 1ckk h GLU 6 CO -0.67 0.00 -0.26 0.93 -0.00 0.00 0.00 179.01 179.01 1ckk h GLU 7 N 0.00 -0.69 -0.66 1.06 5.08 -0.02 -0.19 114.58 119.16 1ckk h GLU 7 Ca 0.35 0.05 0.10 0.00 -1.00 0.00 0.00 59.36 58.85 1ckk h GLU 7 Cb 2.07 0.16 -0.12 0.00 0.50 0.00 0.00 28.75 31.37 1ckk h GLU 7 CO -0.00 -0.46 -0.42 1.96 -1.00 0.00 0.00 179.01 179.09 1ckk h GLN 8 N -1.08 -0.17 -0.68 2.33 7.50 -1.31 0.36 115.11 122.06 1ckk h GLN 8 Ca -0.07 0.01 0.06 0.00 0.50 0.00 0.00 58.65 59.14 1ckk h GLN 8 Cb 0.55 0.04 -0.05 0.00 0.05 0.00 0.00 27.48 28.06 1ckk h GLN 8 CO 0.12 -0.11 0.39 0.82 -1.50 0.00 0.00 178.83 178.54 1ckk h ILE 9 N -0.17 0.98 -0.18 2.54 2.04 -1.58 -1.45 117.51 119.70 1ckk h ILE 9 Ca 0.21 -0.25 0.05 0.00 1.00 0.00 0.00 64.86 65.87 1ckk h ILE 9 Cb 0.56 0.21 -0.05 0.00 -0.74 0.00 0.00 36.82 36.79 1ckk h ILE 9 CO -0.74 0.13 -0.16 0.00 0.00 0.00 0.00 178.15 177.38 1ckk h ALA 10 N 1.34 -0.04 -0.50 1.87 0.00 0.15 0.50 119.26 122.59 1ckk h ALA 10 Ca 0.30 0.07 0.05 0.00 0.00 0.00 0.00 54.91 55.33 1ckk h ALA 10 Cb 0.17 0.33 -0.05 0.00 0.00 0.00 0.00 17.79 18.25 1ckk h ALA 10 CO -0.17 -0.59 0.24 1.49 0.00 0.00 0.00 179.25 180.21 1ckk h GLU 11 N -0.17 0.45 -0.71 0.00 4.81 -0.32 0.18 114.58 118.82 1ckk h GLU 11 Ca 0.11 -0.03 -0.04 0.00 -0.13 0.00 0.00 59.36 59.28 1ckk h GLU 11 Cb 0.34 -0.10 -0.03 0.00 0.63 0.00 0.00 28.75 29.58 1ckk h GLU 11 CO -0.28 0.30 0.30 0.74 -0.73 0.00 0.00 179.01 179.33 1ckk h PHE 12 N 0.47 1.06 -0.81 0.92 0.04 -0.32 -1.20 116.94 117.09 1ckk h PHE 12 Ca 0.22 -0.07 -0.01 0.00 2.80 0.00 0.00 57.97 60.91 1ckk h PHE 12 Cb 0.15 -0.32 -0.04 0.00 2.20 0.00 0.00 35.95 37.94 1ckk h PHE 12 CO -0.11 0.81 0.46 -0.22 -0.60 0.00 0.00 178.31 178.65 1ckk h LYS 13 N 1.01 1.12 -0.16 1.51 3.64 0.83 0.38 116.57 124.90 1ckk h LYS 13 Ca 0.24 -0.12 -0.01 0.00 -1.27 0.00 0.00 60.65 59.49 1ckk h LYS 13 Cb 0.19 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 31.78 1ckk h LYS 13 CO -0.02 0.82 0.06 1.49 -2.27 0.00 0.00 179.45 179.53 1ckk h GLU 14 N 1.12 0.23 -0.30 1.90 4.81 -0.51 0.44 114.58 122.27 1ckk h GLU 14 Ca 0.29 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.46 1ckk h GLU 14 Cb 0.01 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.34 1ckk h GLU 14 CO -0.05 0.32 0.14 0.00 -0.73 0.00 0.00 179.01 178.69 1ckk h ALA 15 N 0.91 0.39 -0.78 2.92 0.00 -0.84 1.28 119.26 123.14 1ckk h ALA 15 Ca 0.05 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1ckk h ALA 15 Cb 0.17 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.80 1ckk h ALA 15 CO -0.00 -0.04 0.44 0.35 0.00 0.00 0.00 179.25 179.99 1ckk h PHE 16 N 0.35 1.06 -0.03 0.00 3.57 -0.06 -1.99 116.94 119.85 1ckk h PHE 16 Ca 0.10 -0.02 -0.21 0.00 3.53 0.00 0.00 57.97 61.38 1ckk h PHE 16 Cb 0.13 -0.34 0.00 0.00 2.79 0.00 0.00 35.95 38.53 1ckk h PHE 16 CO -0.02 0.73 -0.88 0.66 -2.23 0.00 0.00 178.31 176.57 1ckk h SER 17 N 1.09 0.52 -0.76 0.41 4.64 0.46 -1.99 113.55 117.93 1ckk h SER 17 Ca 0.28 -0.39 0.16 0.00 -0.47 0.00 0.00 61.79 61.36 1ckk h SER 17 Cb 0.01 -0.16 -0.10 0.00 -0.31 0.00 0.00 62.40 61.84 1ckk h SER 17 CO -0.05 1.18 0.25 0.25 -0.87 0.00 0.00 176.83 177.59 1ckk h LEU 18 N 0.25 0.16 0.02 5.97 6.46 0.24 -2.25 115.31 126.16 1ckk h LEU 18 Ca -0.06 0.13 -0.00 0.00 -0.12 0.00 0.00 57.88 57.82 1ckk h LEU 18 Cb 1.50 0.14 0.00 0.00 -0.73 0.00 0.00 40.66 41.57 1ckk h LEU 18 CO 0.15 0.03 -0.01 -0.26 -0.62 0.00 0.00 178.44 177.73 1ckk h PHE 19 N 0.36 -0.03 -0.61 1.25 0.04 -1.47 -3.37 116.94 113.09 1ckk h PHE 19 Ca 0.43 -0.00 -0.60 0.00 2.80 0.00 0.00 57.97 60.59 1ckk h PHE 19 Cb 0.70 0.01 -0.06 0.00 2.20 0.00 0.00 35.95 38.80 1ckk h PHE 19 CO -0.21 0.69 2.08 -3.47 -0.60 0.00 0.00 178.31 176.80 1ckk n ASP 20 N -4.72 4.25 0.00 2.17 2.03 -0.75 -4.68 116.55 114.86 1ckk n ASP 20 Ca -0.08 -2.85 -0.03 0.00 0.52 0.00 0.00 54.79 52.35 1ckk n ASP 20 Cb 0.36 -1.70 -0.02 0.00 -0.72 0.00 0.00 41.12 39.04 1ckk n ASP 20 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 1ckk h LYS 21 N 7.87 -0.11 -0.63 -0.67 6.56 -1.73 0.84 116.57 128.70 1ckk h LYS 21 Ca 0.41 0.01 0.18 0.00 -1.06 0.00 0.00 60.65 60.19 1ckk h LYS 21 Cb 0.85 0.02 -0.03 0.00 -0.57 0.00 0.00 32.23 32.50 1ckk h LYS 21 CO 1.49 -0.07 0.56 0.38 -2.06 0.00 0.00 179.45 179.74 1ckk h ASP 22 N -0.11 0.00 0.00 0.86 2.03 -1.89 -3.45 116.42 113.86 1ckk h ASP 22 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 1ckk h ASP 22 Cb 0.13 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.63 1ckk h ASP 22 CO -0.07 0.00 0.00 0.61 -1.03 0.00 0.00 179.24 178.75 1ckk n GLY 23 N -1.59 0.40 0.08 7.15 0.00 0.29 -4.89 105.19 106.63 1ckk n GLY 23 Ca 0.12 -0.94 0.07 0.00 0.00 0.00 0.00 46.02 45.27 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 1.70 0.30 0.00 1.61 5.68 -1.26 -4.79 116.55 119.80 1ckk n ASP 24 Ca 0.00 0.63 0.00 0.00 -0.50 0.00 0.00 54.79 54.92 1ckk n ASP 24 Cb 0.00 -0.67 0.00 0.00 -1.14 0.00 0.00 41.12 39.31 1ckk n ASP 24 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1ckk n GLY 25 N -1.08 0.92 3.24 6.12 0.00 -1.26 -5.06 105.19 108.06 1ckk n GLY 25 Ca 0.00 -0.59 -0.08 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.00 -0.67 -0.26 2.61 -4.23 -1.25 -4.22 115.64 105.62 1ckk s THR 26 Ca 0.00 0.13 -0.16 0.00 -1.18 0.00 0.00 61.69 60.48 1ckk s THR 26 Cb 0.00 -0.71 -0.03 0.00 1.34 0.00 0.00 72.50 73.10 1ckk s THR 26 CO 0.00 0.04 0.43 -0.63 -0.54 0.00 0.00 174.62 173.93 1ckk s ILE 27 N 2.63 5.13 0.33 2.99 1.01 -0.99 -4.82 121.20 127.47 1ckk s ILE 27 Ca 0.00 0.71 0.07 0.00 0.00 0.00 0.00 60.65 61.43 1ckk s ILE 27 Cb -0.12 -3.75 -0.01 0.00 0.01 0.00 0.00 42.46 38.58 1ckk s ILE 27 CO -0.14 0.13 0.45 0.42 0.00 0.00 0.00 174.94 175.80 1ckk s THR 28 N 2.16 4.13 0.54 2.92 -4.23 -1.26 -2.60 115.64 117.30 1ckk s THR 28 Ca 0.18 -1.03 0.23 0.00 -1.18 0.00 0.00 61.69 59.89 1ckk s THR 28 Cb -0.16 -3.43 0.35 0.00 1.34 0.00 0.00 72.50 70.61 1ckk s THR 28 CO 0.10 -0.17 2.06 0.71 -0.54 0.00 0.00 174.62 176.77 1ckk h THR 29 N 0.95 0.77 0.49 3.99 1.35 -1.94 -2.29 112.91 116.23 1ckk h THR 29 Ca -0.46 0.00 -0.02 0.00 -0.55 0.00 0.00 66.41 65.37 1ckk h THR 29 Cb 1.25 0.83 0.00 0.00 -1.73 0.00 0.00 68.15 68.51 1ckk h THR 29 CO 0.54 0.00 -0.24 0.50 -0.25 0.00 0.00 175.52 176.07 1ckk h LYS 30 N 0.00 -0.63 -0.20 4.72 1.63 -1.97 -1.47 116.57 118.65 1ckk h LYS 30 Ca 0.15 0.04 0.05 0.00 -0.85 0.00 0.00 60.65 60.04 1ckk h LYS 30 Cb 0.62 0.14 -0.07 0.00 -0.60 0.00 0.00 32.23 32.33 1ckk h LYS 30 CO -0.00 -0.42 -0.44 0.93 -3.45 0.00 0.00 179.45 176.06 1ckk h GLU 31 N -1.09 -0.45 -0.88 1.90 5.08 -1.85 0.52 114.58 117.81 1ckk h GLU 31 Ca -0.07 0.03 0.14 0.00 -1.00 0.00 0.00 59.36 58.46 1ckk h GLU 31 Cb 0.50 0.10 -0.09 0.00 0.50 0.00 0.00 28.75 29.77 1ckk h GLU 31 CO 0.11 -0.30 0.48 1.25 -1.00 0.00 0.00 179.01 179.55 1ckk h LEU 32 N -0.47 0.63 -1.52 1.33 5.85 -1.52 0.28 115.31 119.89 1ckk h LEU 32 Ca 0.08 0.08 0.05 0.00 0.84 0.00 0.00 57.88 58.93 1ckk h LEU 32 Cb 0.63 -0.03 -0.03 0.00 0.37 0.00 0.00 40.66 41.59 1ckk h LEU 32 CO -0.45 0.28 0.38 1.23 -0.34 0.00 0.00 178.44 179.55 1ckk h GLY 33 N 0.71 0.73 0.87 3.75 0.00 0.16 -2.03 103.07 107.25 1ckk h GLY 33 Ca 0.47 -0.24 -0.03 0.00 0.00 0.00 0.00 47.33 47.53 1ckk h GLY 33 CO -0.33 0.20 -0.29 -0.84 0.00 0.00 0.00 176.54 175.28 1ckk h THR 34 N 0.61 0.34 -0.73 4.70 2.02 0.11 -0.30 112.91 119.67 1ckk h THR 34 Ca 0.24 -0.20 0.17 0.00 0.77 0.00 0.00 66.41 67.39 1ckk h THR 34 Cb 0.17 0.41 -0.04 0.00 -1.74 0.00 0.00 68.15 66.96 1ckk h THR 34 CO -0.07 0.03 0.50 0.58 0.37 0.00 0.00 175.52 176.93 1ckk h VAL 35 N -0.96 0.73 0.00 3.16 2.07 -1.16 0.32 116.25 120.42 1ckk h VAL 35 Ca -0.08 -0.09 -0.12 0.00 0.82 0.00 0.00 66.70 67.23 1ckk h VAL 35 Cb 0.67 0.46 -0.02 0.00 -1.52 0.00 0.00 31.29 30.88 1ckk h VAL 35 CO 0.14 0.05 -0.55 0.24 0.02 0.00 0.00 177.57 177.46 1ckk h MET 36 N 0.25 0.00 0.00 1.57 2.86 -0.98 -3.03 114.93 115.61 1ckk h MET 36 Ca 0.36 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.97 1ckk h MET 36 Cb 1.04 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.69 1ckk h MET 36 CO -0.08 0.55 -0.14 -0.09 1.06 0.00 0.00 176.91 178.21 1ckk h ARG 37 N 0.00 0.00 0.00 1.72 2.43 0.14 -3.06 114.38 115.61 1ckk h ARG 37 Ca -0.01 0.00 -0.21 0.00 -0.81 0.00 0.00 59.98 58.96 1ckk h ARG 37 Cb 1.19 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.73 1ckk h ARG 37 CO 0.07 0.14 -0.89 0.66 -1.51 0.00 0.00 179.97 178.44 1ckk h SER 38 N 0.00 0.34 -0.04 -3.80 4.64 -1.26 -3.30 113.55 110.13 1ckk h SER 38 Ca -0.00 -0.27 -0.15 0.00 -0.47 0.00 0.00 61.79 60.90 1ckk h SER 38 Cb 0.94 -0.10 0.01 0.00 -0.31 0.00 0.00 62.40 62.94 1ckk h SER 38 CO 0.02 1.07 -0.56 -0.07 -0.87 0.00 0.00 176.83 176.43 1ckk h LEU 39 N 0.15 0.55 0.00 5.97 3.38 -1.57 -3.47 115.31 120.31 1ckk h LEU 39 Ca -0.05 -0.72 0.00 0.00 0.09 0.00 0.00 57.88 57.20 1ckk h LEU 39 Cb 1.52 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 42.11 1ckk h LEU 39 CO 0.14 1.19 0.00 0.61 0.09 0.00 0.00 178.44 180.47 1ckk n GLY 40 N 0.93 0.22 1.81 0.83 0.00 -1.16 -5.09 105.19 102.72 1ckk n GLY 40 Ca -0.09 -0.08 0.01 0.00 0.00 0.00 0.00 46.02 45.86 1ckk n GLY 40 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1ckk n GLN 41 N 0.00 0.09 -3.45 1.61 6.02 -1.21 -5.02 117.38 115.42 1ckk n GLN 41 Ca 0.00 -0.37 -0.25 0.00 -0.01 0.00 0.00 57.00 56.37 1ckk n GLN 41 Cb 0.00 0.60 -0.11 0.00 1.02 0.00 0.00 30.24 31.74 1ckk n GLN 41 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 1ckk s ASN 42 N -2.28 2.56 -0.93 1.08 0.01 -1.26 -4.47 114.94 109.64 1ckk s ASN 42 Ca 0.14 -1.69 -0.24 0.00 -0.71 0.00 0.00 52.86 50.35 1ckk s ASN 42 Cb -0.00 -0.07 -0.00 0.00 0.41 0.00 0.00 41.25 41.58 1ckk s ASN 42 CO -0.00 -0.34 1.70 -2.16 -1.51 0.00 0.00 177.10 174.79 1ckk s PRO 43 N 1.53 3.03 0.52 -0.60 0.04 -1.26 -4.97 135.00 133.28 1ckk s PRO 43 Ca 0.15 -0.60 -0.22 0.00 0.04 0.00 0.00 61.00 60.36 1ckk s PRO 43 Cb -0.19 -5.12 -0.06 0.00 0.04 0.00 0.00 34.50 29.18 1ckk s PRO 43 CO -0.12 -2.79 1.33 0.99 0.04 0.00 0.00 177.00 176.45 1ckk s THR 44 N 7.65 2.26 0.06 1.26 2.01 -1.26 -4.67 115.64 122.95 1ckk s THR 44 Ca 0.58 0.20 -0.18 0.00 0.31 0.00 0.00 61.69 62.60 1ckk s THR 44 Cb -0.04 -3.10 -0.07 0.00 0.01 0.00 0.00 72.50 69.30 1ckk s THR 44 CO -0.03 0.00 1.29 1.05 -0.69 0.00 0.00 174.62 176.24 1ckk h GLU 45 N 1.69 -0.31 -0.79 4.92 9.09 -1.95 0.95 114.58 128.19 1ckk h GLU 45 Ca -0.51 0.02 0.15 0.00 0.05 0.00 0.00 59.36 59.08 1ckk h GLU 45 Cb 1.29 0.07 -0.15 0.00 -1.65 0.00 0.00 28.75 28.31 1ckk h GLU 45 CO 0.58 -0.21 -0.24 0.00 0.05 0.00 0.00 179.01 179.19 1ckk h ALA 46 N -0.88 0.39 -0.36 1.06 0.00 -2.00 0.71 119.26 118.19 1ckk h ALA 46 Ca 0.01 0.28 -0.07 0.00 0.00 0.00 0.00 54.91 55.14 1ckk h ALA 46 Cb 0.36 0.68 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 1ckk h ALA 46 CO -0.21 -0.47 -0.06 0.93 0.00 0.00 0.00 179.25 179.43 1ckk h GLU 47 N -0.03 0.59 -0.20 0.00 4.39 -1.71 -2.68 114.58 114.94 1ckk h GLU 47 Ca 0.36 -0.16 -0.01 0.00 0.34 0.00 0.00 59.36 59.89 1ckk h GLU 47 Cb 0.58 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.15 1ckk h GLU 47 CO -0.82 0.66 0.10 -0.07 -1.16 0.00 0.00 179.01 177.71 1ckk h LEU 48 N 0.55 0.26 -0.58 1.33 3.38 0.70 -1.36 115.31 119.58 1ckk h LEU 48 Ca 0.11 -0.12 0.04 0.00 0.09 0.00 0.00 57.88 58.00 1ckk h LEU 48 Cb 0.45 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.08 1ckk h LEU 48 CO 0.02 0.31 0.32 -0.61 0.09 0.00 0.00 178.44 178.57 1ckk h GLN 49 N 0.19 0.60 0.00 1.13 5.75 -0.68 0.80 115.11 122.89 1ckk h GLN 49 Ca 0.07 -0.04 -0.02 0.00 -0.15 0.00 0.00 58.65 58.51 1ckk h GLN 49 Cb 0.12 -0.13 -0.00 0.00 1.07 0.00 0.00 27.48 28.53 1ckk h GLN 49 CO -0.01 0.40 -0.11 0.22 -2.65 0.00 0.00 178.83 176.67 1ckk h ASP 50 N 0.62 0.00 0.11 -0.69 3.58 -1.21 0.85 116.42 119.68 1ckk h ASP 50 Ca 0.25 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.70 1ckk h ASP 50 Cb 0.12 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.17 1ckk h ASP 50 CO -0.15 0.11 -0.05 -0.03 -2.88 0.00 0.00 179.24 176.24 1ckk h MET 51 N 0.00 -0.15 0.00 0.28 4.05 0.24 -3.19 114.93 116.16 1ckk h MET 51 Ca -0.00 0.01 0.00 0.00 -0.28 0.00 0.00 59.70 59.43 1ckk h MET 51 Cb 0.25 0.03 0.00 0.00 -0.80 0.00 0.00 31.60 31.08 1ckk h MET 51 CO 0.01 0.33 0.00 -0.89 0.23 0.00 0.00 176.91 176.60 1ckk n ILE 52 N -4.85 0.88 0.29 1.77 5.41 -0.25 -2.40 119.36 120.21 1ckk n ILE 52 Ca -0.07 0.23 0.16 0.00 1.00 0.00 0.00 62.75 64.07 1ckk n ILE 52 Cb 0.27 -1.10 0.94 0.00 -0.71 0.00 0.00 39.64 39.04 1ckk n ILE 52 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 176.55 175.42 1ckk h ASN 53 N 0.00 0.00 0.05 4.38 -0.00 -0.81 0.15 115.58 119.35 1ckk h ASN 53 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 56.30 56.21 1ckk h ASN 53 Cb 0.33 0.00 0.01 0.00 -0.00 0.00 0.00 38.32 38.66 1ckk h ASN 53 CO 0.00 0.00 -0.41 -0.08 -0.00 0.00 0.00 177.43 176.94 1ckk h GLU 54 N 0.00 0.11 0.00 6.67 4.22 -1.62 -3.27 114.58 120.68 1ckk h GLU 54 Ca 0.01 -0.19 0.00 0.00 0.08 0.00 0.00 59.36 59.26 1ckk h GLU 54 Cb 0.08 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.40 1ckk h GLU 54 CO -0.00 1.09 0.00 0.28 -2.18 0.00 0.00 179.01 178.20 1ckk h VAL 55 N -0.76 0.00 0.00 0.32 2.07 -1.56 -3.33 116.25 112.99 1ckk h VAL 55 Ca -0.08 -0.39 -0.22 0.00 0.82 0.00 0.00 66.70 66.83 1ckk h VAL 55 Cb 1.27 1.29 0.00 0.00 -1.52 0.00 0.00 31.29 32.33 1ckk h VAL 55 CO 0.04 0.00 1.67 -0.67 0.02 0.00 0.00 177.57 178.63 1ckk n ASP 56 N -2.79 3.07 -0.27 0.57 2.03 0.48 -4.64 116.55 115.00 1ckk n ASP 56 Ca 0.01 -2.14 -0.06 0.00 0.52 0.00 0.00 54.79 53.12 1ckk n ASP 56 Cb 0.27 -0.83 -0.01 0.00 -0.72 0.00 0.00 41.12 39.83 1ckk n ASP 56 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1ckk h ALA 57 N 6.40 -0.14 -0.44 -1.67 0.00 -1.85 0.32 119.26 121.88 1ckk h ALA 57 Ca 0.28 0.17 -0.04 0.00 0.00 0.00 0.00 54.91 55.32 1ckk h ALA 57 Cb 0.21 0.97 -0.02 0.00 0.00 0.00 0.00 17.79 18.95 1ckk h ALA 57 CO 1.10 -0.75 0.13 0.38 0.00 0.00 0.00 179.25 180.12 1ckk h ASP 58 N -0.13 0.64 0.00 0.00 2.03 -1.95 -3.47 116.42 113.54 1ckk h ASP 58 Ca 0.24 -0.21 0.00 0.00 -0.73 0.00 0.00 57.03 56.33 1ckk h ASP 58 Cb 0.56 -0.17 0.00 0.00 -0.83 0.00 0.00 39.33 38.89 1ckk h ASP 58 CO -0.79 0.68 0.00 0.61 -1.03 0.00 0.00 179.24 178.71 1ckk n GLY 59 N -0.66 1.46 0.13 7.15 0.00 0.10 -5.04 105.19 108.34 1ckk n GLY 59 Ca 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.79 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 1.97 0.00 1.61 6.94 -1.26 -5.05 115.26 119.47 1ckk n ASN 60 Ca 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 54.58 54.69 1ckk n ASN 60 Cb 0.00 -0.65 0.00 0.00 -2.36 0.00 0.00 39.78 36.77 1ckk n ASN 60 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1ckk n GLY 61 N 1.76 3.18 3.89 4.83 0.00 -1.26 -5.12 105.19 112.47 1ckk n GLY 61 Ca -0.48 -0.48 -0.29 0.00 0.00 0.00 0.00 46.02 44.77 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 4.86 0.11 2.61 -4.23 -1.26 -4.92 115.64 112.81 1ckk s THR 62 Ca 0.00 0.41 -0.16 0.00 -1.18 0.00 0.00 61.69 60.76 1ckk s THR 62 Cb 0.00 -3.78 -0.07 0.00 1.34 0.00 0.00 72.50 69.99 1ckk s THR 62 CO 0.00 -0.61 0.54 -0.63 -0.54 0.00 0.00 174.62 173.38 1ckk s ILE 63 N -2.47 4.85 0.52 2.99 -1.09 -1.07 -4.83 121.20 120.10 1ckk s ILE 63 Ca 0.49 0.94 0.06 0.00 -2.23 0.00 0.00 60.65 59.91 1ckk s ILE 63 Cb -0.10 -3.78 0.03 0.00 -1.58 0.00 0.00 42.46 37.03 1ckk s ILE 63 CO 0.36 0.37 0.43 -0.62 -1.23 0.00 0.00 174.94 174.25 1ckk s ASP 64 N -1.47 4.73 0.09 3.58 -1.08 -1.26 -2.34 116.67 118.91 1ckk s ASP 64 Ca 0.33 -1.12 -0.18 0.00 -0.52 0.00 0.00 52.55 51.06 1ckk s ASP 64 Cb -0.16 0.21 -0.08 0.00 -1.46 0.00 0.00 42.92 41.43 1ckk s ASP 64 CO 0.18 -1.03 1.50 0.15 0.52 0.00 0.00 175.17 176.49 1ckk h PHE 65 N 0.77 0.56 -0.34 -5.34 3.04 -1.99 -3.02 116.94 110.63 1ckk h PHE 65 Ca -0.37 -0.11 -0.14 0.00 3.98 0.00 0.00 57.97 61.33 1ckk h PHE 65 Cb 1.29 -0.14 -0.01 0.00 2.56 0.00 0.00 35.95 39.65 1ckk h PHE 65 CO 0.84 0.70 -0.34 -1.00 -2.02 0.00 0.00 178.31 176.49 1ckk h PRO 66 N 0.27 0.76 -0.90 6.41 0.13 -1.96 -2.80 132.00 133.92 1ckk h PRO 66 Ca 0.07 -0.37 0.14 0.00 -0.87 0.00 0.00 66.00 64.98 1ckk h PRO 66 Cb 0.50 -0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.53 1ckk h PRO 66 CO 0.02 0.99 0.51 0.93 -0.23 0.00 0.00 178.00 180.21 1ckk h GLU 67 N 0.64 0.72 0.03 0.86 5.08 -1.94 -1.29 114.58 118.67 1ckk h GLU 67 Ca 0.07 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1ckk h GLU 67 Cb 0.87 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.96 1ckk h GLU 67 CO 0.08 0.47 -0.01 0.35 -1.00 0.00 0.00 179.01 178.90 1ckk h PHE 68 N 0.74 -0.03 -0.54 4.33 3.04 -1.37 0.47 116.94 123.58 1ckk h PHE 68 Ca 0.48 -0.00 0.16 0.00 3.98 0.00 0.00 57.97 62.58 1ckk h PHE 68 Cb 0.62 0.01 -0.02 0.00 2.56 0.00 0.00 35.95 39.12 1ckk h PHE 68 CO -0.06 0.20 0.55 -0.07 -2.02 0.00 0.00 178.31 176.91 1ckk h LEU 69 N -0.26 0.00 0.00 0.59 -0.00 -1.03 0.79 115.31 115.39 1ckk h LEU 69 Ca -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.86 1ckk h LEU 69 Cb 0.24 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 40.90 1ckk h LEU 69 CO 0.01 0.00 -1.86 0.41 -0.00 0.00 0.00 178.44 177.00 1ckk n THR 70 N -3.74 0.15 0.07 0.22 -1.04 -0.81 -4.33 114.28 104.81 1ckk n THR 70 Ca 0.10 -0.52 -0.07 0.00 -2.04 0.00 0.00 64.05 61.52 1ckk n THR 70 Cb 0.76 -0.07 -0.09 0.00 -1.82 0.00 0.00 70.33 69.10 1ckk n THR 70 CO 0.00 0.00 0.00 -0.03 -0.64 0.00 0.00 175.07 174.40 1ckk h MET 71 N 0.00 0.04 0.00 -2.82 4.05 0.14 -1.78 114.93 114.56 1ckk h MET 71 Ca -0.02 -0.06 0.00 0.00 -0.28 0.00 0.00 59.70 59.34 1ckk h MET 71 Cb 1.05 0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.87 1ckk h MET 71 CO 0.00 0.98 0.00 -0.12 0.23 0.00 0.00 176.91 178.00 1ckk n MET 72 N -3.43 0.08 -0.00 0.39 0.00 -0.85 -2.89 117.12 110.42 1ckk n MET 72 Ca -0.01 0.07 0.00 0.00 0.00 0.00 0.00 57.70 57.76 1ckk n MET 72 Cb 0.91 -1.50 -0.00 0.00 0.00 0.00 0.00 33.22 32.63 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 -1.45 2.03 1.00 -5.12 0.00 -1.20 -4.66 120.51 111.10 1ckk n ALA 73 Ca 0.07 -0.01 0.10 0.00 0.00 0.00 0.00 53.44 53.60 1ckk n ALA 73 Cb 0.27 -0.02 -0.12 0.00 0.00 0.00 0.00 19.45 19.59 1ckk n ALA 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1ckk n ARG 74 N -1.34 0.02 -0.30 0.00 5.12 -0.67 -4.16 116.66 115.32 1ckk n ARG 74 Ca -0.00 -0.02 0.09 0.00 -1.93 0.00 0.00 57.85 55.99 1ckk n ARG 74 Cb 0.01 -1.50 0.26 0.00 -1.16 0.00 0.00 32.46 30.07 1ckk n ARG 74 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 1ckk n LYS 75 N -1.47 2.38 0.00 5.56 3.00 -1.14 -3.98 118.16 122.51 1ckk n LYS 75 Ca 0.04 -2.08 0.11 0.00 -0.00 0.00 0.00 58.31 56.38 1ckk n LYS 75 Cb 0.33 -1.47 0.03 0.00 0.00 0.00 0.00 35.03 33.93 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 1.17 0.47 -3.03 1.64 2.81 -1.26 -4.60 117.12 114.32 1ckk n MET 76 Ca 0.19 -0.36 -0.18 0.00 -1.81 0.00 0.00 57.70 55.54 1ckk n MET 76 Cb 0.50 -1.49 -0.02 0.00 -0.71 0.00 0.00 33.22 31.49 1ckk n MET 76 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11 1ckk n LYS 77 N -0.95 0.75 0.00 0.03 5.02 -1.26 -4.71 118.16 117.04 1ckk n LYS 77 Ca 0.07 -2.68 0.00 0.00 -2.02 0.00 0.00 58.31 53.68 1ckk n LYS 77 Cb 0.37 -1.31 0.00 0.00 -0.02 0.00 0.00 35.03 34.07 1ckk n LYS 77 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1ckk n ASP 78 N 1.43 0.00 0.00 4.39 2.03 -1.26 -5.05 116.55 118.09 1ckk n ASP 78 Ca 0.17 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.48 1ckk n ASP 78 Cb 0.57 0.17 0.00 0.00 -0.72 0.00 0.00 41.12 41.14 1ckk n ASP 78 CO 0.00 0.00 0.00 0.35 -1.92 0.00 0.00 177.20 175.63 1ckk n THR 79 N -2.26 0.00 -3.06 5.18 -2.24 -1.26 -5.00 114.28 105.64 1ckk n THR 79 Ca 0.00 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.35 1ckk n THR 79 Cb 0.00 0.00 0.01 0.00 -2.10 0.00 0.00 70.33 68.24 1ckk n THR 79 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1ckk n ASP 80 N -1.17 6.28 -0.08 3.42 9.92 -1.26 -4.77 116.55 128.89 1ckk n ASP 80 Ca 0.00 -3.36 -0.13 0.00 -0.53 0.00 0.00 54.79 50.76 1ckk n ASP 80 Cb 0.00 -1.28 -0.08 0.00 -0.64 0.00 0.00 41.12 39.12 1ckk n ASP 80 CO 0.00 0.00 0.00 -1.28 0.13 0.00 0.00 177.20 176.05 1ckk h SER 81 N 5.59 0.00 0.05 -2.24 0.87 -1.85 -3.34 113.55 112.63 1ckk h SER 81 Ca 0.20 -0.48 -0.01 0.00 -1.23 0.00 0.00 61.79 60.27 1ckk h SER 81 Cb 0.65 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.61 1ckk h SER 81 CO 1.29 1.08 -1.96 -0.62 -0.53 0.00 0.00 176.83 176.09 1ckk n GLU 82 N -4.56 0.66 -0.18 2.24 1.02 -1.26 -4.31 120.64 114.24 1ckk n GLU 82 Ca -0.17 -0.18 -0.11 0.00 -0.02 0.00 0.00 57.16 56.69 1ckk n GLU 82 Cb 0.45 -1.54 0.01 0.00 -0.02 0.00 0.00 31.44 30.35 1ckk n GLU 82 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1ckk h GLU 83 N 0.00 1.03 -0.85 3.49 4.39 -1.88 -2.58 114.58 118.18 1ckk h GLU 83 Ca -0.01 -0.39 0.23 0.00 0.34 0.00 0.00 59.36 59.52 1ckk h GLU 83 Cb 1.03 -0.06 -0.05 0.00 -0.10 0.00 0.00 28.75 29.58 1ckk h GLU 83 CO 0.00 1.08 0.60 1.05 -1.16 0.00 0.00 179.01 180.58 1ckk h GLU 84 N 0.90 0.14 0.01 2.33 4.11 -1.75 -0.35 114.58 119.97 1ckk h GLU 84 Ca 0.13 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.56 1ckk h GLU 84 Cb 0.71 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.92 1ckk h GLU 84 CO 0.05 0.09 -0.00 0.82 0.07 0.00 0.00 179.01 180.04 1ckk h ILE 85 N 0.14 1.60 -0.98 -1.06 2.04 -1.70 -2.48 117.51 115.08 1ckk h ILE 85 Ca 0.42 -2.10 0.22 0.00 1.00 0.00 0.00 64.86 64.40 1ckk h ILE 85 Cb 1.43 2.98 -0.12 0.00 -0.74 0.00 0.00 36.82 40.38 1ckk h ILE 85 CO -0.07 0.52 0.56 -0.09 0.00 0.00 0.00 178.15 179.07 1ckk h ARG 86 N -0.95 0.59 0.15 2.37 2.43 -0.95 0.33 114.38 118.35 1ckk h ARG 86 Ca -0.00 -0.04 -0.01 0.00 -0.81 0.00 0.00 59.98 59.13 1ckk h ARG 86 Cb 0.87 -0.13 0.00 0.00 -0.42 0.00 0.00 29.97 30.29 1ckk h ARG 86 CO 0.00 0.39 -0.07 0.93 -1.51 0.00 0.00 179.97 179.70 1ckk h GLU 87 N 0.60 -0.20 -0.33 0.20 5.08 -1.17 -2.17 114.58 116.60 1ckk h GLU 87 Ca 0.60 0.01 0.10 0.00 -1.00 0.00 0.00 59.36 59.07 1ckk h GLU 87 Cb 1.08 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.36 1ckk h GLU 87 CO -0.45 0.19 0.31 0.00 -1.00 0.00 0.00 179.01 178.06 1ckk h ALA 88 N 0.06 2.09 -0.17 3.43 0.00 -0.70 0.41 119.26 124.37 1ckk h ALA 88 Ca -0.02 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.81 1ckk h ALA 88 Cb 0.49 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.30 1ckk h ALA 88 CO 0.03 -0.48 -0.17 0.35 0.00 0.00 0.00 179.25 178.99 1ckk h PHE 89 N 0.00 0.50 -0.84 0.00 3.57 -0.08 -2.44 116.94 117.65 1ckk h PHE 89 Ca 0.16 -0.15 0.08 0.00 3.53 0.00 0.00 57.97 61.59 1ckk h PHE 89 Cb 0.77 -0.11 -0.06 0.00 2.79 0.00 0.00 35.95 39.34 1ckk h PHE 89 CO 0.00 0.79 0.55 -0.09 -2.23 0.00 0.00 178.31 177.33 1ckk h ARG 90 N 0.07 0.82 -0.62 1.11 9.65 -0.29 -0.52 114.38 124.60 1ckk h ARG 90 Ca 0.03 -0.05 -0.07 0.00 -1.10 0.00 0.00 59.98 58.79 1ckk h ARG 90 Cb 0.71 -0.19 -0.02 0.00 -1.39 0.00 0.00 29.97 29.07 1ckk h ARG 90 CO 0.04 0.55 0.12 0.28 2.80 0.00 0.00 179.97 183.76 1ckk h VAL 91 N 0.85 1.26 -0.08 0.20 2.07 -1.22 -2.40 116.25 116.93 1ckk h VAL 91 Ca 0.38 -0.97 -0.07 0.00 0.82 0.00 0.00 66.70 66.85 1ckk h VAL 91 Cb 0.35 0.69 -0.01 0.00 -1.52 0.00 0.00 31.29 30.79 1ckk h VAL 91 CO -0.15 0.36 -0.28 -0.26 0.02 0.00 0.00 177.57 177.26 1ckk h PHE 92 N 0.93 0.16 -1.25 1.57 -1.00 -0.66 -3.17 116.94 113.51 1ckk h PHE 92 Ca 0.19 -0.03 -0.75 0.00 2.81 0.00 0.00 57.97 60.20 1ckk h PHE 92 Cb 0.40 -0.04 -0.14 0.00 3.61 0.00 0.00 35.95 39.78 1ckk h PHE 92 CO 0.03 0.42 2.28 -3.47 -1.61 0.00 0.00 178.31 175.96 1ckk n ASP 93 N -4.16 7.99 -0.31 2.17 -0.08 -0.43 -4.69 116.55 117.03 1ckk n ASP 93 Ca -0.01 -3.19 0.31 0.00 -1.51 0.00 0.00 54.79 50.38 1ckk n ASP 93 Cb 0.36 -1.34 0.56 0.00 2.34 0.00 0.00 41.12 43.04 1ckk n ASP 93 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1ckk n LYS 94 N 1.55 -0.06 0.03 -0.67 4.76 -1.20 0.78 118.16 123.36 1ckk n LYS 94 Ca 0.61 1.30 -0.15 0.00 -2.87 0.00 0.00 58.31 57.20 1ckk n LYS 94 Cb 0.25 -2.35 -0.14 0.00 -1.84 0.00 0.00 35.03 30.95 1ckk n LYS 94 CO 0.00 0.00 0.00 0.38 -1.37 0.00 0.00 177.40 176.41 1ckk h ASP 95 N 0.00 0.29 -1.27 4.39 2.03 -1.89 -3.49 116.42 116.48 1ckk h ASP 95 Ca 0.81 -0.48 0.00 0.00 -0.73 0.00 0.00 57.03 56.63 1ckk h ASP 95 Cb 2.16 -0.10 0.00 0.00 -0.83 0.00 0.00 39.33 40.57 1ckk h ASP 95 CO -0.72 1.41 0.00 0.61 -1.03 0.00 0.00 179.24 179.52 1ckk n GLY 96 N 1.69 0.73 0.07 7.15 0.00 0.23 -4.98 105.19 110.09 1ckk n GLY 96 Ca -0.19 -0.51 0.04 0.00 0.00 0.00 0.00 46.02 45.36 1ckk n GLY 96 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1ckk n ASN 97 N 0.30 0.47 0.00 1.61 6.94 -1.26 -4.97 115.26 118.35 1ckk n ASN 97 Ca 0.00 0.20 0.00 0.00 -0.02 0.00 0.00 54.58 54.76 1ckk n ASN 97 Cb 0.44 0.89 0.00 0.00 -2.36 0.00 0.00 39.78 38.75 1ckk n ASN 97 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1ckk n GLY 98 N 1.37 1.98 3.52 4.83 0.00 -1.26 -5.13 105.19 110.50 1ckk n GLY 98 Ca -0.10 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.00 -0.63 -0.20 1.61 2.02 -1.26 -4.72 117.35 112.16 1ckk s TYR 99 Ca 0.00 1.05 0.01 0.00 -0.37 0.00 0.00 57.07 57.76 1ckk s TYR 99 Cb 0.00 0.42 0.02 0.00 -0.40 0.00 0.00 41.96 42.01 1ckk s TYR 99 CO 0.00 -0.60 -0.16 0.42 -1.57 0.00 0.00 175.55 173.63 1ckk s ILE 100 N -1.33 2.23 0.01 2.71 1.01 0.70 -4.73 121.20 121.79 1ckk s ILE 100 Ca -0.10 -1.02 0.00 0.00 0.00 0.00 0.00 60.65 59.54 1ckk s ILE 100 Cb -0.00 -2.02 -0.04 0.00 0.01 0.00 0.00 42.46 40.41 1ckk s ILE 100 CO 0.08 0.42 0.06 -0.55 0.00 0.00 0.00 174.94 174.95 1ckk s SER 101 N 1.28 5.53 0.49 3.58 0.15 -1.26 -1.55 113.70 121.92 1ckk s SER 101 Ca 0.03 0.09 0.36 0.00 0.70 0.00 0.00 55.95 57.12 1ckk s SER 101 Cb -0.14 -1.54 1.50 0.00 -1.71 0.00 0.00 66.02 64.12 1ckk s SER 101 CO -0.10 0.26 1.67 0.00 1.20 0.00 0.00 173.24 176.27 1ckk h ALA 102 N 4.04 3.07 -0.19 5.45 0.00 -1.88 0.65 119.26 130.40 1ckk h ALA 102 Ca -0.49 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.45 1ckk h ALA 102 Cb 1.18 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 19.10 1ckk h ALA 102 CO 0.62 -1.58 0.12 0.00 0.00 0.00 0.00 179.25 178.40 1ckk h ALA 103 N 1.40 0.24 -0.91 0.00 0.00 -1.95 -1.67 119.26 116.37 1ckk h ALA 103 Ca 0.76 -0.02 0.09 0.00 0.00 0.00 0.00 54.91 55.75 1ckk h ALA 103 Cb 2.69 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 20.33 1ckk h ALA 103 CO -0.20 -0.28 0.55 0.93 0.00 0.00 0.00 179.25 180.26 1ckk h GLU 104 N 0.25 0.92 -0.54 0.00 5.08 -0.01 -1.02 114.58 119.25 1ckk h GLU 104 Ca 0.07 -0.06 0.01 0.00 -1.00 0.00 0.00 59.36 58.38 1ckk h GLU 104 Cb -0.02 -0.21 -0.03 0.00 0.50 0.00 0.00 28.75 28.99 1ckk h GLU 104 CO -0.01 0.61 0.35 -0.07 -1.00 0.00 0.00 179.01 178.89 1ckk h LEU 105 N 0.94 0.61 -1.07 1.33 3.38 -1.11 -1.61 115.31 117.77 1ckk h LEU 105 Ca 0.42 -0.01 0.06 0.00 0.09 0.00 0.00 57.88 58.44 1ckk h LEU 105 Cb 0.33 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 40.87 1ckk h LEU 105 CO -0.22 0.44 0.62 -0.09 0.09 0.00 0.00 178.44 179.27 1ckk h ARG 106 N 0.72 1.09 0.07 1.13 2.43 -0.32 0.26 114.38 119.76 1ckk h ARG 106 Ca 0.20 -0.07 -0.00 0.00 -0.81 0.00 0.00 59.98 59.30 1ckk h ARG 106 Cb -0.06 -0.25 0.00 0.00 -0.42 0.00 0.00 29.97 29.24 1ckk h ARG 106 CO -0.05 0.72 -0.03 0.45 -1.51 0.00 0.00 179.97 179.54 1ckk h HIS 107 N 1.12 -0.08 0.00 2.20 3.86 -0.65 -1.19 115.15 120.41 1ckk h HIS 107 Ca 0.41 -0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.60 1ckk h HIS 107 Cb 0.16 0.03 -0.00 0.00 1.06 0.00 0.00 27.41 28.66 1ckk h HIS 107 CO -0.00 0.11 -0.10 -0.24 0.86 0.00 0.00 177.93 178.56 1ckk h VAL 108 N -0.27 0.60 0.26 2.45 3.04 -0.72 -2.18 116.25 119.43 1ckk h VAL 108 Ca -0.01 -0.43 -0.01 0.00 -1.01 0.00 0.00 66.70 65.24 1ckk h VAL 108 Cb 0.23 1.27 0.00 0.00 -2.01 0.00 0.00 31.29 30.79 1ckk h VAL 108 CO 0.02 0.10 -0.12 0.24 -1.01 0.00 0.00 177.57 176.79 1ckk h MET 109 N 0.00 -0.33 -0.71 4.17 2.07 0.23 -1.81 114.93 118.55 1ckk h MET 109 Ca -0.00 0.02 0.21 0.00 -2.07 0.00 0.00 59.70 57.86 1ckk h MET 109 Cb 0.26 0.08 -0.03 0.00 -1.87 0.00 0.00 31.60 30.04 1ckk h MET 109 CO 0.01 -0.22 0.56 1.15 1.07 0.00 0.00 176.91 179.48 1ckk h THR 110 N -0.56 0.53 0.00 2.22 2.02 -1.18 1.79 112.91 117.74 1ckk h THR 110 Ca -0.04 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.14 1ckk h THR 110 Cb 0.26 0.60 0.00 0.00 -1.74 0.00 0.00 68.15 67.27 1ckk h THR 110 CO 0.06 0.00 0.00 0.59 0.37 0.00 0.00 175.52 176.54 1ckk n ASN 111 N -4.13 0.08 -0.09 4.18 5.03 -0.83 -3.95 115.26 115.55 1ckk n ASN 111 Ca 0.14 0.51 -0.18 0.00 0.87 0.00 0.00 54.58 55.92 1ckk n ASN 111 Cb 0.82 -0.53 -0.07 0.00 -1.02 0.00 0.00 39.78 38.99 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 -1.58 1.50 0.00 3.41 4.77 0.57 -4.79 117.00 120.89 1ckk n LEU 112 Ca 0.06 0.17 0.00 0.00 -0.03 0.00 0.00 56.01 56.21 1ckk n LEU 112 Cb 0.32 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 40.89 1ckk n LEU 112 CO 0.25 0.43 0.00 0.61 -1.33 0.00 0.00 177.39 177.35 1ckk n GLY 113 N 2.02 -0.85 3.96 -0.72 0.00 0.93 -4.99 105.19 105.54 1ckk n GLY 113 Ca -0.34 0.40 -0.22 0.00 0.00 0.00 0.00 46.02 45.86 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 3.44 0.00 1.61 2.56 -1.25 -4.77 118.70 120.30 1ckk s GLU 114 Ca 0.00 -0.72 0.00 0.00 0.00 0.00 0.00 54.97 54.25 1ckk s GLU 114 Cb 0.00 -2.89 0.00 0.00 2.00 0.00 0.00 34.13 33.24 1ckk s GLU 114 CO 0.00 0.43 0.51 0.36 -0.56 0.00 0.00 175.26 176.00 1ckk n LYS 115 N -1.29 -0.19 -0.72 4.30 2.85 -1.26 -3.11 118.16 118.73 1ckk n LYS 115 Ca -0.09 -0.58 0.08 0.00 -1.05 0.00 0.00 58.31 56.67 1ckk n LYS 115 Cb 0.57 -0.91 -0.02 0.00 -0.65 0.00 0.00 35.03 34.01 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 -0.08 -0.32 -4.98 -5.58 4.32 -1.26 -4.84 117.00 104.27 1ckk n LEU 116 Ca 0.00 0.72 -0.26 0.00 -0.02 0.00 0.00 56.01 56.46 1ckk n LEU 116 Cb 0.09 -2.41 0.14 0.00 -1.62 0.00 0.00 43.42 39.63 1ckk n LEU 116 CO 0.00 -1.46 0.66 -0.89 -1.22 0.00 0.00 177.39 174.48 1ckk s THR 117 N -2.18 2.05 -0.13 -5.08 2.01 -1.26 -4.93 115.64 106.11 1ckk s THR 117 Ca 0.00 -0.42 -0.26 0.00 0.31 0.00 0.00 61.69 61.32 1ckk s THR 117 Cb 0.00 -2.62 -0.23 0.00 0.01 0.00 0.00 72.50 69.65 1ckk s THR 117 CO 0.00 0.00 0.72 0.44 -0.69 0.00 0.00 174.62 175.09 1ckk h ASP 118 N -0.92 -0.00 -0.49 3.53 5.19 -1.99 -2.51 116.42 119.23 1ckk h ASP 118 Ca -0.38 -0.88 0.05 0.00 -0.62 0.00 0.00 57.03 55.20 1ckk h ASP 118 Cb 1.25 0.00 -0.05 0.00 0.18 0.00 0.00 39.33 40.72 1ckk h ASP 118 CO 0.37 0.92 0.23 -0.33 -3.12 0.00 0.00 179.24 177.31 1ckk h GLU 119 N -0.98 0.43 0.22 3.56 5.08 -1.99 -0.80 114.58 120.11 1ckk h GLU 119 Ca -0.00 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1ckk h GLU 119 Cb 0.88 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 30.03 1ckk h GLU 119 CO 0.00 0.29 -0.15 0.93 -1.00 0.00 0.00 179.01 179.08 1ckk h GLU 120 N 0.45 -0.35 -0.93 2.33 5.08 -1.97 0.28 114.58 119.47 1ckk h GLU 120 Ca 0.22 0.02 0.18 0.00 -1.00 0.00 0.00 59.36 58.79 1ckk h GLU 120 Cb 0.16 0.08 -0.11 0.00 0.50 0.00 0.00 28.75 29.38 1ckk h GLU 120 CO -0.18 -0.23 0.51 0.28 -1.00 0.00 0.00 179.01 178.39 1ckk h VAL 121 N -0.36 0.66 -0.28 3.13 2.07 -0.96 0.23 116.25 120.75 1ckk h VAL 121 Ca -0.02 -0.22 -0.17 0.00 0.82 0.00 0.00 66.70 67.11 1ckk h VAL 121 Cb 0.31 -0.03 -0.00 0.00 -1.52 0.00 0.00 31.29 30.05 1ckk h VAL 121 CO 0.01 0.12 -0.52 0.44 0.02 0.00 0.00 177.57 177.64 1ckk h ASP 122 N 0.64 0.88 0.72 0.57 5.19 -0.42 -2.84 116.42 121.16 1ckk h ASP 122 Ca 0.54 -0.46 -0.03 0.00 -0.62 0.00 0.00 57.03 56.46 1ckk h ASP 122 Cb 0.86 -0.25 -0.00 0.00 0.18 0.00 0.00 39.33 40.11 1ckk h ASP 122 CO -0.41 1.23 -0.16 -0.08 -3.12 0.00 0.00 179.24 176.70 1ckk h GLU 123 N 0.62 0.00 0.18 3.56 4.57 0.19 -1.69 114.58 122.01 1ckk h GLU 123 Ca 0.02 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.19 1ckk h GLU 123 Cb 1.10 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.70 1ckk h GLU 123 CO 0.11 0.16 -0.09 1.98 -1.18 0.00 0.00 179.01 180.00 1ckk h MET 124 N 0.00 -0.23 0.28 1.92 4.05 -0.44 -2.18 114.93 118.33 1ckk h MET 124 Ca -0.00 0.02 -0.01 0.00 -0.28 0.00 0.00 59.70 59.42 1ckk h MET 124 Cb 0.57 0.05 0.00 0.00 -0.80 0.00 0.00 31.60 31.42 1ckk h MET 124 CO 0.02 0.12 -0.13 0.82 0.23 0.00 0.00 176.91 177.97 1ckk h ILE 125 N -0.96 0.74 -0.33 1.77 1.08 -1.50 -2.46 117.51 115.84 1ckk h ILE 125 Ca -0.02 -0.07 0.07 0.00 -0.39 0.00 0.00 64.86 64.45 1ckk h ILE 125 Cb 0.46 0.78 -0.08 0.00 -3.07 0.00 0.00 36.82 34.90 1ckk h ILE 125 CO 0.04 0.01 -0.24 0.03 -0.69 0.00 0.00 178.15 177.30 1ckk h ARG 126 N -0.41 -0.20 -0.60 2.37 3.08 -1.44 0.42 114.38 117.61 1ckk h ARG 126 Ca -0.04 0.01 0.17 0.00 0.07 0.00 0.00 59.98 60.20 1ckk h ARG 126 Cb 0.31 0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.38 1ckk h ARG 126 CO 0.06 -0.13 0.47 0.93 -1.07 0.00 0.00 179.97 180.23 1ckk h GLU 127 N -0.20 0.00 0.00 0.04 4.39 -1.22 0.23 114.58 117.81 1ckk h GLU 127 Ca 0.17 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.87 1ckk h GLU 127 Cb 0.47 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.12 1ckk h GLU 127 CO -0.45 0.00 -1.01 0.00 -1.16 0.00 0.00 179.01 176.39 1ckk n ALA 128 N -2.59 2.62 -1.61 3.43 0.00 0.10 -4.53 120.51 117.92 1ckk n ALA 128 Ca 0.12 -0.25 -0.42 0.00 0.00 0.00 0.00 53.44 52.88 1ckk n ALA 128 Cb 0.71 -1.09 -0.02 0.00 0.00 0.00 0.00 19.45 19.05 1ckk n ALA 128 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1ckk n ASP 129 N -2.57 3.54 -0.25 0.00 9.92 0.11 -4.68 116.55 122.62 1ckk n ASP 129 Ca 0.00 -2.80 -0.07 0.00 -0.53 0.00 0.00 54.79 51.39 1ckk n ASP 129 Cb 0.53 -1.52 0.04 0.00 -0.64 0.00 0.00 41.12 39.54 1ckk n ASP 129 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 1ckk h ILE 130 N 4.20 1.25 -0.49 0.53 2.04 -1.80 -2.55 117.51 120.69 1ckk h ILE 130 Ca 0.52 -0.81 -0.05 0.00 1.00 0.00 0.00 64.86 65.52 1ckk h ILE 130 Cb 0.66 0.49 -0.02 0.00 -0.74 0.00 0.00 36.82 37.20 1ckk h ILE 130 CO 1.89 0.32 0.11 -2.24 0.00 0.00 0.00 178.15 178.23 1ckk h ASP 131 N 0.99 0.70 -0.68 1.72 3.04 -1.96 -3.48 116.42 116.75 1ckk h ASP 131 Ca 0.23 -0.12 0.00 0.00 -3.24 0.00 0.00 57.03 53.90 1ckk h ASP 131 Cb 0.25 -0.18 0.00 0.00 -1.04 0.00 0.00 39.33 38.36 1ckk h ASP 131 CO -0.01 0.69 0.00 0.61 -2.04 0.00 0.00 179.24 178.49 1ckk n GLY 132 N -0.90 0.49 0.00 7.15 0.00 -0.96 -5.05 105.19 105.92 1ckk n GLY 132 Ca 0.03 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.47 1ckk n GLY 132 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ckk n ASP 133 N -0.18 0.40 0.00 1.61 9.92 -1.26 -4.98 116.55 122.06 1ckk n ASP 133 Ca 0.00 -1.07 0.00 0.00 -0.53 0.00 0.00 54.79 53.19 1ckk n ASP 133 Cb 0.07 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.55 1ckk n ASP 133 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1ckk n GLY 134 N -0.04 0.45 3.70 0.44 0.00 -1.26 -4.92 105.19 103.56 1ckk n GLY 134 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.94 1ckk n GLY 134 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1ckk s GLN 135 N -0.61 1.63 -0.15 1.61 -0.21 -1.26 -4.75 119.66 115.91 1ckk s GLN 135 Ca 0.00 -1.04 -0.04 0.00 0.02 0.00 0.00 55.36 54.30 1ckk s GLN 135 Cb 0.00 0.55 -0.03 0.00 1.00 0.00 0.00 33.01 34.53 1ckk s GLN 135 CO 0.00 -0.72 -0.00 0.08 -2.12 0.00 0.00 175.29 172.53 1ckk s VAL 136 N -3.94 4.22 0.00 1.09 1.01 -0.59 -4.79 120.40 117.39 1ckk s VAL 136 Ca 0.14 -0.25 0.00 0.00 0.00 0.00 0.00 61.98 61.87 1ckk s VAL 136 Cb -0.03 -2.85 0.00 0.00 0.00 0.00 0.00 36.38 33.49 1ckk s VAL 136 CO 0.05 0.50 0.00 -3.20 0.00 0.00 0.00 175.10 172.46 1ckk n ASN 137 N 3.32 0.01 0.01 3.32 5.15 -1.26 -0.22 115.26 125.59 1ckk n ASN 137 Ca -0.17 0.00 -0.00 0.00 -0.60 0.00 0.00 54.58 53.80 1ckk n ASN 137 Cb 0.53 0.00 -0.00 0.00 -0.53 0.00 0.00 39.78 39.77 1ckk n ASN 137 CO 0.00 0.00 0.00 0.22 1.40 0.00 0.00 177.26 178.88 1ckk h TYR 138 N 0.00 -0.02 -0.85 1.20 3.20 -1.99 -2.66 116.97 115.85 1ckk h TYR 138 Ca 0.00 -0.00 0.21 0.00 3.14 0.00 0.00 58.73 62.08 1ckk h TYR 138 Cb 0.00 0.01 -0.13 0.00 1.54 0.00 0.00 36.73 38.15 1ckk h TYR 138 CO 0.00 -0.01 0.26 1.49 -1.64 0.00 0.00 178.16 178.25 1ckk h GLU 139 N -0.06 0.26 0.37 1.82 4.81 -1.98 -1.08 114.58 118.72 1ckk h GLU 139 Ca -0.00 -0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 1ckk h GLU 139 Cb 0.02 -0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.31 1ckk h GLU 139 CO 0.00 0.17 -0.49 0.93 -0.73 0.00 0.00 179.01 178.89 1ckk h GLU 140 N 0.27 -0.86 -1.49 1.92 5.08 -1.95 2.50 114.58 120.05 1ckk h GLU 140 Ca 0.52 0.06 0.45 0.00 -1.00 0.00 0.00 59.36 59.39 1ckk h GLU 140 Cb 1.00 0.20 -0.10 0.00 0.50 0.00 0.00 28.75 30.35 1ckk h GLU 140 CO -0.59 -0.57 1.03 0.35 -1.00 0.00 0.00 179.01 178.22 1ckk h PHE 141 N -0.89 0.27 0.00 4.33 3.04 -0.83 0.87 116.94 123.74 1ckk h PHE 141 Ca -0.04 0.01 0.00 0.00 3.98 0.00 0.00 57.97 61.92 1ckk h PHE 141 Cb 0.80 -0.07 0.00 0.00 2.56 0.00 0.00 35.95 39.25 1ckk h PHE 141 CO -0.31 -0.09 -1.71 0.28 -2.02 0.00 0.00 178.31 174.47 1ckk n VAL 142 N -4.35 0.00 0.11 1.41 0.31 -0.14 -3.96 118.33 111.70 1ckk n VAL 142 Ca 0.37 -0.35 -0.02 0.00 -0.01 0.00 0.00 64.34 64.33 1ckk n VAL 142 Cb 1.56 0.29 0.03 0.00 -0.91 0.00 0.00 33.84 34.80 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 0.00 0.00 0.00 5.55 4.15 1.15 -2.15 115.11 123.82 1ckk h GLN 143 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1ckk h GLN 143 Cb 0.85 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.54 1ckk h GLN 143 CO 0.00 0.71 -0.75 -0.12 -1.93 0.00 0.00 178.83 176.75 1ckk n MET 144 N -3.40 0.07 -0.05 1.69 1.56 -0.50 -1.70 117.12 114.79 1ckk n MET 144 Ca 0.00 0.00 0.01 0.00 -0.27 0.00 0.00 57.70 57.44 1ckk n MET 144 Cb 0.78 -1.52 -0.16 0.00 2.15 0.00 0.00 33.22 34.46 1ckk n MET 144 CO 0.00 0.00 0.00 -0.12 -0.73 0.00 0.00 175.97 175.12 1ckk n MET 145 N -1.61 0.71 0.00 2.12 1.56 -1.21 -4.66 117.12 114.03 1ckk n MET 145 Ca 0.04 -0.11 0.00 0.00 -0.27 0.00 0.00 57.70 57.37 1ckk n MET 145 Cb 0.36 -1.50 0.00 0.00 2.15 0.00 0.00 33.22 34.22 1ckk n MET 145 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 1ckk n THR 146 N -2.47 0.00 -2.76 1.12 -2.24 -0.81 -4.81 114.28 102.31 1ckk n THR 146 Ca -0.17 0.00 -0.41 0.00 -2.27 0.00 0.00 64.05 61.19 1ckk n THR 146 Cb 0.83 -0.45 0.02 0.00 -2.10 0.00 0.00 70.33 68.63 1ckk n THR 146 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1ckk n ALA 147 N -1.62 5.79 0.00 6.98 0.00 -0.69 -5.04 120.51 125.93 1ckk n ALA 147 Ca 0.00 -4.67 0.00 0.00 0.00 0.00 0.00 53.44 48.77 1ckk n ALA 147 Cb 0.29 -2.22 0.00 0.00 0.00 0.00 0.00 19.45 17.52 1ckk n ALA 147 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67