#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ckk n ASP 2 N 0.00 0.00 -4.67 0.00 2.03 -1.26 -5.11 116.55 107.54 1ckk n ASP 2 Ca 0.00 0.00 -0.52 0.00 0.52 0.00 0.00 54.79 54.79 1ckk n ASP 2 Cb 0.00 0.00 -0.06 0.00 -0.72 0.00 0.00 41.12 40.34 1ckk n ASP 2 CO 0.00 0.00 0.00 1.67 -1.92 0.00 0.00 177.20 176.95 1ckk n GLN 3 N 0.00 1.60 -1.64 -0.67 0.00 -1.26 -4.29 117.38 111.13 1ckk n GLN 3 Ca 0.00 0.58 0.00 0.00 -0.00 0.00 0.00 57.00 57.58 1ckk n GLN 3 Cb 0.00 -2.31 0.00 0.00 0.00 0.00 0.00 30.24 27.93 1ckk n GLN 3 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.06 176.95 1ckk n LEU 4 N 4.65 -5.43 -4.51 1.69 0.00 -1.26 -4.77 117.00 107.38 1ckk n LEU 4 Ca 0.22 2.63 -0.42 0.00 0.00 0.00 0.00 56.01 58.44 1ckk n LEU 4 Cb 0.22 -2.54 -0.03 0.00 0.00 0.00 0.00 43.42 41.06 1ckk n LEU 4 CO 0.71 -0.98 0.95 0.28 0.00 0.00 0.00 177.39 178.35 1ckk s THR 5 N -1.08 4.05 -0.23 1.96 -1.32 -1.26 -4.82 115.64 112.92 1ckk s THR 5 Ca 0.00 0.08 -0.09 0.00 -1.21 0.00 0.00 61.69 60.47 1ckk s THR 5 Cb 0.00 -4.78 -0.17 0.00 -1.51 0.00 0.00 72.50 66.04 1ckk s THR 5 CO 0.00 -1.61 -0.09 1.21 -2.21 0.00 0.00 174.62 171.92 1ckk n GLU 6 N 8.47 0.63 -0.00 7.08 4.07 -1.26 -4.11 120.64 135.52 1ckk n GLU 6 Ca 0.00 0.29 -0.00 0.00 -0.06 0.00 0.00 57.16 57.39 1ckk n GLU 6 Cb 0.47 -1.58 -0.00 0.00 -0.06 0.00 0.00 31.44 30.27 1ckk n GLU 6 CO 0.00 0.00 0.00 0.93 -0.06 0.00 0.00 177.13 178.00 1ckk h GLU 7 N -0.51 -0.00 -0.32 5.31 5.08 -1.98 2.13 114.58 124.28 1ckk h GLU 7 Ca -0.56 0.00 0.04 0.00 -1.00 0.00 0.00 59.36 57.84 1ckk h GLU 7 Cb 1.72 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.91 1ckk h GLU 7 CO -0.20 -0.00 -0.36 1.96 -1.00 0.00 0.00 179.01 179.42 1ckk h GLN 8 N -0.00 -0.20 -0.52 2.33 1.08 -1.99 0.87 115.11 116.67 1ckk h GLN 8 Ca 0.00 0.01 0.15 0.00 -1.45 0.00 0.00 58.65 57.37 1ckk h GLN 8 Cb 0.00 0.05 -0.02 0.00 -0.05 0.00 0.00 27.48 27.46 1ckk h GLN 8 CO -0.00 -0.13 0.45 0.82 -0.95 0.00 0.00 178.83 179.02 1ckk h ILE 9 N -0.21 0.51 0.45 2.54 2.04 -1.53 -2.27 117.51 119.04 1ckk h ILE 9 Ca 0.06 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.90 1ckk h ILE 9 Cb 0.35 0.66 -0.00 0.00 -0.74 0.00 0.00 36.82 37.09 1ckk h ILE 9 CO -0.41 0.00 -0.30 0.00 0.00 0.00 0.00 178.15 177.44 1ckk h ALA 10 N 1.58 -1.10 -0.82 1.87 0.00 1.08 2.09 119.26 123.96 1ckk h ALA 10 Ca 0.25 -0.15 0.19 0.00 0.00 0.00 0.00 54.91 55.20 1ckk h ALA 10 Cb 1.16 0.43 -0.12 0.00 0.00 0.00 0.00 17.79 19.26 1ckk h ALA 10 CO -0.00 -1.09 0.27 0.93 0.00 0.00 0.00 179.25 179.36 1ckk h GLU 11 N -0.71 0.31 0.00 0.00 5.08 -0.94 0.48 114.58 118.80 1ckk h GLU 11 Ca -0.06 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1ckk h GLU 11 Cb 0.58 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1ckk h GLU 11 CO 0.05 0.21 -0.00 0.74 -1.00 0.00 0.00 179.01 179.00 1ckk h PHE 12 N 0.32 -0.00 -0.69 4.33 -1.00 -1.21 -2.69 116.94 116.00 1ckk h PHE 12 Ca 0.49 -0.00 0.07 0.00 2.81 0.00 0.00 57.97 61.34 1ckk h PHE 12 Cb 0.88 0.00 -0.06 0.00 3.61 0.00 0.00 35.95 40.38 1ckk h PHE 12 CO -0.22 0.36 0.37 -0.22 -1.61 0.00 0.00 178.31 176.99 1ckk h LYS 13 N -0.36 0.63 -0.74 1.51 3.11 0.50 0.22 116.57 121.45 1ckk h LYS 13 Ca -0.00 -0.04 0.08 0.00 -2.81 0.00 0.00 60.65 57.89 1ckk h LYS 13 Cb 0.36 -0.14 -0.07 0.00 -1.00 0.00 0.00 32.23 31.38 1ckk h LYS 13 CO 0.00 0.42 0.40 0.93 -2.81 0.00 0.00 179.45 178.39 1ckk h GLU 14 N 0.65 0.67 0.01 1.90 5.08 -0.04 0.28 114.58 123.13 1ckk h GLU 14 Ca 0.32 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.64 1ckk h GLU 14 Cb 0.26 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.36 1ckk h GLU 14 CO -0.22 0.44 -0.01 0.00 -1.00 0.00 0.00 179.01 178.23 1ckk h ALA 15 N 1.42 -0.02 -0.44 3.43 0.00 -0.89 -1.02 119.26 121.73 1ckk h ALA 15 Ca 0.35 -0.30 0.07 0.00 0.00 0.00 0.00 54.91 55.04 1ckk h ALA 15 Cb 0.32 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.05 1ckk h ALA 15 CO -0.24 -0.21 0.08 0.35 0.00 0.00 0.00 179.25 179.24 1ckk h PHE 16 N -0.62 0.13 0.00 0.00 3.04 -0.27 0.36 116.94 119.58 1ckk h PHE 16 Ca -0.00 0.03 -0.07 0.00 3.98 0.00 0.00 57.97 61.91 1ckk h PHE 16 Cb 0.60 0.01 -0.01 0.00 2.56 0.00 0.00 35.95 39.11 1ckk h PHE 16 CO 0.13 -0.00 -0.31 1.03 -2.02 0.00 0.00 178.31 177.14 1ckk h SER 17 N 0.21 0.00 -0.72 0.41 0.87 -0.50 -2.59 113.55 111.23 1ckk h SER 17 Ca 0.22 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.76 1ckk h SER 17 Cb 0.28 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 62.20 1ckk h SER 17 CO -0.29 0.31 0.40 0.25 -0.53 0.00 0.00 176.83 176.97 1ckk h LEU 18 N 0.00 0.91 0.00 2.23 6.46 0.47 -2.47 115.31 122.91 1ckk h LEU 18 Ca -0.00 -0.07 -0.22 0.00 -0.12 0.00 0.00 57.88 57.47 1ckk h LEU 18 Cb 0.64 -0.23 -0.03 0.00 -0.73 0.00 0.00 40.66 40.31 1ckk h LEU 18 CO 0.04 0.73 -1.05 -0.26 -0.62 0.00 0.00 178.44 177.28 1ckk h PHE 19 N 1.02 0.00 -1.61 1.25 0.04 -1.16 -3.39 116.94 113.10 1ckk h PHE 19 Ca 0.26 -0.00 -0.68 0.00 2.80 0.00 0.00 57.97 60.35 1ckk h PHE 19 Cb 0.03 -0.00 -0.13 0.00 2.20 0.00 0.00 35.95 38.05 1ckk h PHE 19 CO 0.01 1.00 1.53 0.34 -0.60 0.00 0.00 178.31 180.59 1ckk s ASP 20 N -6.67 6.79 0.10 2.17 2.15 -0.93 -4.68 116.67 115.60 1ckk s ASP 20 Ca 0.01 -2.31 -0.13 0.00 0.43 0.00 0.00 52.55 50.55 1ckk s ASP 20 Cb 0.10 -2.49 -0.15 0.00 -0.30 0.00 0.00 42.92 40.08 1ckk s ASP 20 CO 0.82 -1.10 1.32 0.11 -0.17 0.00 0.00 175.17 176.15 1ckk h LYS 21 N 8.19 0.81 -0.12 4.34 1.79 -1.78 -3.19 116.57 126.61 1ckk h LYS 21 Ca 0.30 -0.64 -0.14 0.00 -2.18 0.00 0.00 60.65 57.98 1ckk h LYS 21 Cb 0.93 0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 31.70 1ckk h LYS 21 CO 1.32 1.25 -0.54 0.38 -1.08 0.00 0.00 179.45 180.78 1ckk h ASP 22 N 0.56 0.38 -1.51 0.86 2.03 -1.94 -3.48 116.42 113.33 1ckk h ASP 22 Ca -0.04 -0.20 0.00 0.00 -0.73 0.00 0.00 57.03 56.05 1ckk h ASP 22 Cb 1.37 -0.11 0.00 0.00 -0.83 0.00 0.00 39.33 39.76 1ckk h ASP 22 CO 0.16 0.85 0.00 0.61 -1.03 0.00 0.00 179.24 179.83 1ckk n GLY 23 N 0.17 0.57 0.00 7.15 0.00 -1.21 -5.03 105.19 106.85 1ckk n GLY 23 Ca -0.02 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.62 0.94 -0.46 1.61 5.68 -1.26 -4.97 116.55 117.47 1ckk n ASP 24 Ca 0.00 -1.37 -0.06 0.00 -0.50 0.00 0.00 54.79 52.86 1ckk n ASP 24 Cb 0.25 0.00 -0.03 0.00 -1.14 0.00 0.00 41.12 40.21 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 -0.19 0.65 2.71 6.12 0.00 -1.26 -4.93 105.19 108.29 1ckk n GLY 25 Ca 0.00 -0.07 -0.24 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.69 0.24 -0.19 2.61 -4.23 -1.25 -4.26 115.64 106.88 1ckk s THR 26 Ca 0.00 -0.06 -0.21 0.00 -1.18 0.00 0.00 61.69 60.24 1ckk s THR 26 Cb 0.00 -0.61 -0.03 0.00 1.34 0.00 0.00 72.50 73.21 1ckk s THR 26 CO 0.00 0.02 0.64 -0.63 -0.54 0.00 0.00 174.62 174.11 1ckk s ILE 27 N 2.01 5.02 0.46 2.99 1.01 -1.01 -4.80 121.20 126.89 1ckk s ILE 27 Ca 0.03 1.21 0.08 0.00 0.00 0.00 0.00 60.65 61.97 1ckk s ILE 27 Cb -0.14 -3.95 0.03 0.00 0.01 0.00 0.00 42.46 38.40 1ckk s ILE 27 CO -0.06 0.12 0.63 0.42 0.00 0.00 0.00 174.94 176.05 1ckk s THR 28 N 1.82 2.79 0.52 2.92 -4.23 -1.26 -2.40 115.64 115.80 1ckk s THR 28 Ca 0.29 -0.98 0.21 0.00 -1.18 0.00 0.00 61.69 60.03 1ckk s THR 28 Cb -0.16 -2.80 0.34 0.00 1.34 0.00 0.00 72.50 71.22 1ckk s THR 28 CO 0.11 0.00 2.06 0.71 -0.54 0.00 0.00 174.62 176.96 1ckk h THR 29 N 0.50 0.85 0.64 3.99 1.35 -1.93 -2.00 112.91 116.32 1ckk h THR 29 Ca -0.38 -0.00 -0.03 0.00 -0.55 0.00 0.00 66.41 65.45 1ckk h THR 29 Cb 1.28 0.84 0.01 0.00 -1.73 0.00 0.00 68.15 68.55 1ckk h THR 29 CO 0.44 0.00 -0.31 0.50 -0.25 0.00 0.00 175.52 175.91 1ckk h LYS 30 N 0.01 -0.83 -0.04 4.72 3.64 -1.96 0.33 116.57 122.43 1ckk h LYS 30 Ca 0.15 0.06 0.04 0.00 -1.27 0.00 0.00 60.65 59.62 1ckk h LYS 30 Cb 0.58 0.19 -0.06 0.00 -0.41 0.00 0.00 32.23 32.53 1ckk h LYS 30 CO -0.00 -0.55 -0.34 0.93 -2.27 0.00 0.00 179.45 177.21 1ckk h GLU 31 N -1.19 -0.45 -0.78 1.90 5.08 -1.80 1.29 114.58 118.63 1ckk h GLU 31 Ca -0.09 0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.32 1ckk h GLU 31 Cb 0.66 0.10 -0.04 0.00 0.50 0.00 0.00 28.75 29.97 1ckk h GLU 31 CO 0.14 -0.30 0.52 1.25 -1.00 0.00 0.00 179.01 179.62 1ckk h LEU 32 N -0.47 0.87 -0.47 1.33 5.85 -1.44 -1.58 115.31 119.39 1ckk h LEU 32 Ca 0.07 -0.02 -0.16 0.00 0.84 0.00 0.00 57.88 58.61 1ckk h LEU 32 Cb 0.58 -0.21 -0.00 0.00 0.37 0.00 0.00 40.66 41.39 1ckk h LEU 32 CO -0.30 0.61 -0.53 1.23 -0.34 0.00 0.00 178.44 179.11 1ckk h GLY 33 N 1.02 0.71 0.94 3.75 0.00 0.11 -2.68 103.07 106.92 1ckk h GLY 33 Ca 0.30 -0.81 -0.02 0.00 0.00 0.00 0.00 47.33 46.79 1ckk h GLY 33 CO -0.07 0.73 -0.24 -0.84 0.00 0.00 0.00 176.54 176.11 1ckk h THR 34 N 0.50 0.49 -0.56 4.70 2.02 0.25 -0.15 112.91 120.15 1ckk h THR 34 Ca 0.01 -0.11 0.10 0.00 0.77 0.00 0.00 66.41 67.18 1ckk h THR 34 Cb 1.09 0.54 -0.08 0.00 -1.74 0.00 0.00 68.15 67.96 1ckk h THR 34 CO 0.11 0.02 0.13 0.58 0.37 0.00 0.00 175.52 176.73 1ckk h VAL 35 N -0.75 0.69 -0.84 3.16 2.07 -1.37 -0.04 116.25 119.16 1ckk h VAL 35 Ca -0.07 -0.09 0.03 0.00 0.82 0.00 0.00 66.70 67.39 1ckk h VAL 35 Cb 0.56 0.39 -0.05 0.00 -1.52 0.00 0.00 31.29 30.67 1ckk h VAL 35 CO 0.11 0.05 0.54 0.24 0.02 0.00 0.00 177.57 178.53 1ckk h MET 36 N 0.27 1.01 -0.08 1.57 2.86 -1.26 0.48 114.93 119.79 1ckk h MET 36 Ca 0.29 -0.06 0.02 0.00 -2.06 0.00 0.00 59.70 57.89 1ckk h MET 36 Cb 0.41 -0.23 -0.00 0.00 0.06 0.00 0.00 31.60 31.84 1ckk h MET 36 CO -0.36 0.67 0.06 -0.09 1.06 0.00 0.00 176.91 178.25 1ckk h ARG 37 N 1.04 0.00 0.00 1.72 2.43 0.88 -0.05 114.38 120.41 1ckk h ARG 37 Ca 0.34 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 59.45 1ckk h ARG 37 Cb 0.01 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.56 1ckk h ARG 37 CO -0.12 0.00 -0.48 1.03 -1.51 0.00 0.00 179.97 178.89 1ckk h SER 38 N 0.00 0.00 -1.24 -3.80 0.87 -0.37 -3.34 113.55 105.68 1ckk h SER 38 Ca 0.04 -0.30 0.36 0.00 -1.23 0.00 0.00 61.79 60.65 1ckk h SER 38 Cb 0.16 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.07 1ckk h SER 38 CO -0.00 0.92 1.03 -0.07 -0.53 0.00 0.00 176.83 178.18 1ckk h LEU 39 N -1.00 0.00 0.00 2.23 3.38 -0.89 -3.43 115.31 115.60 1ckk h LEU 39 Ca -0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1ckk h LEU 39 Cb 0.67 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.42 1ckk h LEU 39 CO -0.05 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.09 1ckk n GLY 40 N -1.76 0.90 1.58 0.83 0.00 -0.97 -4.92 105.19 100.85 1ckk n GLY 40 Ca 0.27 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.22 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 0.31 -2.92 1.61 3.00 -0.07 -5.02 117.38 114.29 1ckk n GLN 41 Ca 0.00 -1.35 -0.02 0.00 -0.01 0.00 0.00 57.00 55.62 1ckk n GLN 41 Cb 0.00 1.27 0.00 0.00 0.00 0.00 0.00 30.24 31.52 1ckk n GLN 41 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.06 178.27 1ckk s ASN 42 N -2.03 -1.35 -0.64 1.08 2.47 -1.26 -3.95 114.94 109.26 1ckk s ASN 42 Ca 0.14 -1.22 -0.27 0.00 0.42 0.00 0.00 52.86 51.94 1ckk s ASN 42 Cb -0.00 1.75 -0.00 0.00 -1.45 0.00 0.00 41.25 41.54 1ckk s ASN 42 CO 0.10 -0.09 1.66 -2.16 -3.72 0.00 0.00 177.10 172.89 1ckk s PRO 43 N 1.29 2.86 0.99 0.43 0.04 -1.26 -4.98 135.00 134.36 1ckk s PRO 43 Ca 0.24 0.37 -0.12 0.00 0.04 0.00 0.00 61.00 61.53 1ckk s PRO 43 Cb -0.00 -4.30 0.14 0.00 0.04 0.00 0.00 34.50 30.37 1ckk s PRO 43 CO -0.07 -2.48 0.81 -2.37 0.04 0.00 0.00 177.00 172.93 1ckk n THR 44 N 6.95 0.00 -0.13 1.26 5.66 -1.26 -4.05 114.28 122.71 1ckk n THR 44 Ca 0.15 -0.16 -0.06 0.00 -3.05 0.00 0.00 64.05 60.93 1ckk n THR 44 Cb 0.51 -0.85 -0.05 0.00 -1.55 0.00 0.00 70.33 68.39 1ckk n THR 44 CO 0.00 0.00 0.00 -0.33 -3.05 0.00 0.00 175.07 171.69 1ckk h GLU 45 N -1.96 -0.09 -0.97 1.09 5.08 -1.98 0.55 114.58 116.29 1ckk h GLU 45 Ca -0.47 0.01 0.18 0.00 -1.00 0.00 0.00 59.36 58.07 1ckk h GLU 45 Cb 1.29 0.02 -0.17 0.00 0.50 0.00 0.00 28.75 30.39 1ckk h GLU 45 CO 0.40 -0.06 -0.31 0.00 -1.00 0.00 0.00 179.01 178.04 1ckk h ALA 46 N -0.51 0.42 0.53 3.43 0.00 -2.00 0.27 119.26 121.41 1ckk h ALA 46 Ca 0.05 0.33 -0.03 0.00 0.00 0.00 0.00 54.91 55.27 1ckk h ALA 46 Cb 0.23 0.86 0.01 0.00 0.00 0.00 0.00 17.79 18.89 1ckk h ALA 46 CO -0.35 -0.49 -0.26 0.93 0.00 0.00 0.00 179.25 179.08 1ckk h GLU 47 N -0.01 -0.69 -0.97 0.00 4.39 -1.29 -2.21 114.58 113.80 1ckk h GLU 47 Ca 0.41 0.05 0.32 0.00 0.34 0.00 0.00 59.36 60.48 1ckk h GLU 47 Cb 0.66 0.16 -0.17 0.00 -0.10 0.00 0.00 28.75 29.30 1ckk h GLU 47 CO -0.99 -0.39 0.34 -0.07 -1.16 0.00 0.00 179.01 176.73 1ckk h LEU 48 N -0.91 0.07 -0.51 1.33 3.38 0.18 0.90 115.31 119.76 1ckk h LEU 48 Ca -0.07 0.24 -0.10 0.00 0.09 0.00 0.00 57.88 58.03 1ckk h LEU 48 Cb 0.62 0.30 -0.02 0.00 0.09 0.00 0.00 40.66 41.65 1ckk h LEU 48 CO 0.12 -0.29 -0.07 1.56 0.09 0.00 0.00 178.44 179.85 1ckk h GLN 49 N 0.11 0.94 0.00 1.13 7.50 -0.82 -0.30 115.11 123.68 1ckk h GLN 49 Ca 0.69 -0.34 -0.07 0.00 0.50 0.00 0.00 58.65 59.43 1ckk h GLN 49 Cb 1.60 -0.07 -0.01 0.00 0.05 0.00 0.00 27.48 29.05 1ckk h GLN 49 CO -0.75 1.00 -0.34 -0.44 -1.50 0.00 0.00 178.83 176.80 1ckk h ASP 50 N 0.80 0.00 0.64 1.46 5.19 0.13 0.31 116.42 124.95 1ckk h ASP 50 Ca 0.13 0.00 -0.27 0.00 -0.62 0.00 0.00 57.03 56.27 1ckk h ASP 50 Cb 0.62 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.12 1ckk h ASP 50 CO 0.04 0.34 -1.34 0.24 -3.12 0.00 0.00 179.24 175.40 1ckk h MET 51 N 0.00 0.17 0.03 3.56 2.86 -0.29 -3.09 114.93 118.18 1ckk h MET 51 Ca -0.00 -0.30 -0.23 0.00 -2.06 0.00 0.00 59.70 57.11 1ckk h MET 51 Cb 0.72 0.11 -0.02 0.00 0.06 0.00 0.00 31.60 32.46 1ckk h MET 51 CO 0.04 1.06 -1.08 0.82 1.06 0.00 0.00 176.91 178.82 1ckk h ILE 52 N 0.05 1.64 0.00 -1.22 1.08 -0.88 -3.19 117.51 114.99 1ckk h ILE 52 Ca -0.16 -3.33 0.00 0.00 -0.39 0.00 0.00 64.86 60.98 1ckk h ILE 52 Cb 1.94 2.86 0.00 0.00 -3.07 0.00 0.00 36.82 38.55 1ckk h ILE 52 CO 0.16 0.95 0.00 0.59 -0.69 0.00 0.00 178.15 179.16 1ckk n ASN 53 N -3.38 0.60 0.13 1.72 5.03 0.08 -2.34 115.26 117.10 1ckk n ASN 53 Ca -0.02 0.58 -0.06 0.00 0.87 0.00 0.00 54.58 55.95 1ckk n ASN 53 Cb 0.96 -0.73 -0.03 0.00 -1.02 0.00 0.00 39.78 38.96 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 -0.39 0.00 3.52 4.81 -1.52 -3.29 114.58 117.71 1ckk h GLU 54 Ca 0.00 0.03 -0.05 0.00 -0.13 0.00 0.00 59.36 59.20 1ckk h GLU 54 Cb 0.58 0.09 -0.01 0.00 0.63 0.00 0.00 28.75 30.04 1ckk h GLU 54 CO 0.00 -0.26 -0.25 0.28 -0.73 0.00 0.00 179.01 178.05 1ckk h VAL 55 N -1.01 0.72 -0.15 0.32 2.07 -1.67 -3.41 116.25 113.12 1ckk h VAL 55 Ca -0.04 -1.06 -0.18 0.00 0.82 0.00 0.00 66.70 66.23 1ckk h VAL 55 Cb 0.31 1.67 -0.06 0.00 -1.52 0.00 0.00 31.29 31.69 1ckk h VAL 55 CO 0.07 0.24 1.07 -0.67 0.02 0.00 0.00 177.57 178.30 1ckk n ASP 56 N -3.58 0.01 0.07 0.57 2.03 -0.99 -4.74 116.55 109.92 1ckk n ASP 56 Ca -0.01 -1.04 -0.03 0.00 0.52 0.00 0.00 54.79 54.23 1ckk n ASP 56 Cb 0.39 -1.06 -0.01 0.00 -0.72 0.00 0.00 41.12 39.71 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 11.69 -0.53 -0.65 -1.67 0.00 -1.88 -3.30 119.26 122.93 1ckk h ALA 57 Ca 0.02 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 54.93 1ckk h ALA 57 Cb 1.07 0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.90 1ckk h ALA 57 CO 1.32 -0.51 0.43 0.38 0.00 0.00 0.00 179.25 180.87 1ckk h ASP 58 N -0.37 0.63 -0.63 0.00 2.03 -1.94 -3.46 116.42 112.68 1ckk h ASP 58 Ca -0.02 -0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.28 1ckk h ASP 58 Cb 0.15 -0.14 0.00 0.00 -0.83 0.00 0.00 39.33 38.51 1ckk h ASP 58 CO 0.03 0.42 0.00 0.61 -1.03 0.00 0.00 179.24 179.28 1ckk n GLY 59 N -1.46 0.69 0.11 7.15 0.00 -1.24 -5.02 105.19 105.42 1ckk n GLY 59 Ca 0.09 -0.23 -0.14 0.00 0.00 0.00 0.00 46.02 45.74 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 0.02 1.04 0.00 1.61 6.94 -1.26 -4.98 115.26 118.62 1ckk n ASN 60 Ca 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 54.58 54.64 1ckk n ASN 60 Cb 0.20 0.11 0.00 0.00 -2.36 0.00 0.00 39.78 37.73 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 1.88 0.12 3.19 4.83 0.00 -1.26 -5.13 105.19 108.82 1ckk n GLY 61 Ca -0.33 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.59 1ckk n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ckk s THR 62 N -0.87 0.09 0.16 2.61 2.01 -1.26 -4.85 115.64 113.54 1ckk s THR 62 Ca 0.00 -1.81 -0.20 0.00 0.31 0.00 0.00 61.69 60.00 1ckk s THR 62 Cb 0.00 -2.01 -0.08 0.00 0.01 0.00 0.00 72.50 70.43 1ckk s THR 62 CO 0.00 -0.43 0.67 -0.63 -0.69 0.00 0.00 174.62 173.54 1ckk s ILE 63 N -4.03 4.62 0.10 1.82 -1.09 -1.01 -4.73 121.20 116.89 1ckk s ILE 63 Ca 0.23 1.26 0.05 0.00 -2.23 0.00 0.00 60.65 59.96 1ckk s ILE 63 Cb 0.07 -3.89 -0.03 0.00 -1.58 0.00 0.00 42.46 37.02 1ckk s ILE 63 CO 0.02 0.35 -0.13 -1.81 -1.23 0.00 0.00 174.94 172.13 1ckk s ASP 64 N -1.45 1.78 0.26 3.58 1.11 -1.26 -2.40 116.67 118.29 1ckk s ASP 64 Ca 0.37 -0.74 -0.10 0.00 0.18 0.00 0.00 52.55 52.26 1ckk s ASP 64 Cb -0.18 -0.05 0.39 0.00 1.07 0.00 0.00 42.92 44.15 1ckk s ASP 64 CO 0.21 -0.14 1.51 0.33 1.18 0.00 0.00 175.17 178.26 1ckk n PHE 65 N 0.80 0.26 0.24 4.23 -0.00 -1.26 0.85 117.46 122.58 1ckk n PHE 65 Ca -0.18 1.19 0.08 0.00 -0.00 0.00 0.00 57.45 58.54 1ckk n PHE 65 Cb 0.56 -1.01 0.59 0.00 -0.00 0.00 0.00 39.48 39.62 1ckk n PHE 65 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.76 175.76 1ckk h PRO 66 N 0.00 0.00 -0.18 -7.13 0.13 -1.96 -2.69 132.00 120.17 1ckk h PRO 66 Ca 0.43 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 65.34 1ckk h PRO 66 Cb 0.67 0.00 0.01 0.00 0.13 0.00 0.00 31.00 31.81 1ckk h PRO 66 CO -0.99 0.18 -0.74 0.93 -0.23 0.00 0.00 178.00 177.16 1ckk h GLU 67 N 0.00 0.82 0.07 0.86 5.08 0.15 -2.55 114.58 119.01 1ckk h GLU 67 Ca -0.00 -0.63 -0.00 0.00 -1.00 0.00 0.00 59.36 57.72 1ckk h GLU 67 Cb 0.39 0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1ckk h GLU 67 CO 0.02 1.25 -0.03 0.35 -1.00 0.00 0.00 179.01 179.60 1ckk h PHE 68 N 0.57 -0.09 -0.74 4.33 3.57 -1.07 -0.52 116.94 122.99 1ckk h PHE 68 Ca -0.04 -0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.47 1ckk h PHE 68 Cb 1.36 0.03 -0.04 0.00 2.79 0.00 0.00 35.95 40.09 1ckk h PHE 68 CO 0.08 0.11 0.49 -0.07 -2.23 0.00 0.00 178.31 176.69 1ckk h LEU 69 N -0.27 0.84 -0.21 0.59 4.07 -1.56 -0.41 115.31 118.35 1ckk h LEU 69 Ca -0.01 -0.02 0.00 0.00 0.08 0.00 0.00 57.88 57.93 1ckk h LEU 69 Cb 0.24 -0.21 0.00 0.00 1.08 0.00 0.00 40.66 41.77 1ckk h LEU 69 CO 0.02 0.60 0.00 0.41 -1.08 0.00 0.00 178.44 178.39 1ckk n THR 70 N -4.43 0.65 -0.03 0.22 -1.04 -0.96 -3.64 114.28 105.05 1ckk n THR 70 Ca 0.08 -0.12 -0.03 0.00 -2.04 0.00 0.00 64.05 61.94 1ckk n THR 70 Cb 0.05 -0.76 -0.02 0.00 -1.82 0.00 0.00 70.33 67.77 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 -1.53 0.61 -2.91 114.93 108.23 1ckk h MET 71 Ca 0.00 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.26 1ckk h MET 71 Cb 0.62 0.01 0.00 0.00 -0.55 0.00 0.00 31.60 31.68 1ckk h MET 71 CO 0.00 0.12 0.27 1.98 0.14 0.00 0.00 176.91 179.42 1ckk h MET 72 N -1.01 0.00 0.05 0.39 -1.53 -1.58 0.52 114.93 111.77 1ckk h MET 72 Ca -0.00 0.00 -0.30 0.00 -3.44 0.00 0.00 59.70 55.95 1ckk h MET 72 Cb 0.18 0.00 -0.03 0.00 -0.55 0.00 0.00 31.60 31.20 1ckk h MET 72 CO 0.01 0.00 -1.66 0.00 0.14 0.00 0.00 176.91 175.39 1ckk n ALA 73 N -1.67 0.87 0.99 0.39 0.00 -1.24 -4.12 120.51 115.74 1ckk n ALA 73 Ca -0.01 -0.58 0.14 0.00 0.00 0.00 0.00 53.44 52.99 1ckk n ALA 73 Cb 0.30 -0.56 0.59 0.00 0.00 0.00 0.00 19.45 19.79 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 -4.02 0.00 0.08 0.00 0.63 -0.68 -3.25 116.66 109.43 1ckk n ARG 74 Ca -0.34 0.00 0.12 0.00 -0.92 0.00 0.00 57.85 56.72 1ckk n ARG 74 Cb 0.85 -1.50 0.29 0.00 0.45 0.00 0.00 32.46 32.54 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 -1.51 0.28 -2.65 -0.14 3.00 0.09 -4.14 118.16 113.08 1ckk n LYS 75 Ca 0.07 0.15 -0.41 0.00 -0.00 0.00 0.00 58.31 58.12 1ckk n LYS 75 Cb 0.34 -1.75 0.02 0.00 0.00 0.00 0.00 35.03 33.64 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 -2.19 5.38 -3.21 1.64 2.81 -1.20 -4.65 117.12 115.69 1ckk n MET 76 Ca 0.04 -4.64 0.01 0.00 -1.81 0.00 0.00 57.70 51.30 1ckk n MET 76 Cb 0.43 -2.48 -0.01 0.00 -0.71 0.00 0.00 33.22 30.46 1ckk n MET 76 CO 0.00 0.00 0.00 -1.59 1.51 0.00 0.00 175.97 175.89 1ckk s LYS 77 N -4.17 0.80 -0.41 0.03 0.00 -1.26 -5.02 119.74 109.70 1ckk s LYS 77 Ca 0.39 -0.22 -0.14 0.00 0.00 0.00 0.00 55.97 55.99 1ckk s LYS 77 Cb 0.18 0.09 0.02 0.00 0.00 0.00 0.00 37.83 38.11 1ckk s LYS 77 CO -0.11 -1.18 0.56 -0.25 0.00 0.00 0.00 175.35 174.37 1ckk n ASP 78 N 4.48 -7.54 0.02 0.03 9.92 -1.26 -4.94 116.55 117.26 1ckk n ASP 78 Ca 0.11 0.48 0.00 0.00 -0.53 0.00 0.00 54.79 54.84 1ckk n ASP 78 Cb 0.56 -5.10 0.00 0.00 -0.64 0.00 0.00 41.12 35.95 1ckk n ASP 78 CO 0.00 0.00 0.00 0.35 0.13 0.00 0.00 177.20 177.68 1ckk n THR 79 N -0.38 0.00 -3.27 -3.53 -2.24 -1.26 -5.08 114.28 98.52 1ckk n THR 79 Ca 0.11 0.00 -0.06 0.00 -2.27 0.00 0.00 64.05 61.82 1ckk n THR 79 Cb 0.43 0.00 -0.04 0.00 -2.10 0.00 0.00 70.33 68.62 1ckk n THR 79 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1ckk s ASP 80 N -2.00 -0.40 -0.01 3.42 1.01 -1.26 -4.99 116.67 112.44 1ckk s ASP 80 Ca 0.00 -1.01 -0.01 0.00 0.71 0.00 0.00 52.55 52.24 1ckk s ASP 80 Cb 0.00 1.38 -0.01 0.00 1.01 0.00 0.00 42.92 45.31 1ckk s ASP 80 CO 0.00 -0.22 0.32 0.77 0.21 0.00 0.00 175.17 176.25 1ckk h SER 81 N 7.15 -0.04 0.00 0.27 4.64 -1.98 -3.35 113.55 120.24 1ckk h SER 81 Ca 0.04 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 1ckk h SER 81 Cb 1.13 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 63.23 1ckk h SER 81 CO 0.15 0.01 -1.05 1.21 -0.87 0.00 0.00 176.83 176.29 1ckk n GLU 82 N -2.32 0.04 -0.18 4.77 2.13 -1.26 -4.31 120.64 119.51 1ckk n GLU 82 Ca -0.01 -0.01 -0.10 0.00 0.66 0.00 0.00 57.16 57.71 1ckk n GLU 82 Cb 0.02 -1.50 0.01 0.00 0.27 0.00 0.00 31.44 30.24 1ckk n GLU 82 CO 0.00 0.00 0.00 0.93 -0.41 0.00 0.00 177.13 177.65 1ckk h GLU 83 N 0.00 0.96 -0.20 5.31 4.39 -1.95 -2.23 114.58 120.86 1ckk h GLU 83 Ca 0.00 -0.33 0.06 0.00 0.34 0.00 0.00 59.36 59.43 1ckk h GLU 83 Cb 0.52 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.09 1ckk h GLU 83 CO 0.00 1.00 0.32 1.05 -1.16 0.00 0.00 179.01 180.22 1ckk h GLU 84 N 0.83 0.00 0.00 2.33 4.11 -1.75 -2.30 114.58 117.80 1ckk h GLU 84 Ca 0.14 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.57 1ckk h GLU 84 Cb 0.60 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.85 1ckk h GLU 84 CO 0.04 0.00 -0.01 0.82 0.07 0.00 0.00 179.01 179.93 1ckk h ILE 85 N 0.00 0.00 -1.68 -1.06 2.04 -1.66 -2.89 117.51 112.26 1ckk h ILE 85 Ca 0.10 -0.86 0.49 0.00 1.00 0.00 0.00 64.86 65.59 1ckk h ILE 85 Cb 0.74 0.00 -0.08 0.00 -0.74 0.00 0.00 36.82 36.74 1ckk h ILE 85 CO -0.00 0.00 1.19 -0.09 0.00 0.00 0.00 178.15 179.25 1ckk h ARG 86 N -0.86 0.01 0.39 2.37 2.43 -1.32 0.22 114.38 117.62 1ckk h ARG 86 Ca 0.00 -0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.15 1ckk h ARG 86 Cb 0.01 -0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.56 1ckk h ARG 86 CO 0.00 0.01 -0.19 0.93 -1.51 0.00 0.00 179.97 179.21 1ckk h GLU 87 N 0.02 -0.50 -0.93 0.20 4.39 -1.49 -1.97 114.58 114.30 1ckk h GLU 87 Ca 0.82 0.03 0.27 0.00 0.34 0.00 0.00 59.36 60.83 1ckk h GLU 87 Cb 3.21 0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 31.93 1ckk h GLU 87 CO -0.07 -0.33 0.72 0.00 -1.16 0.00 0.00 179.01 178.17 1ckk h ALA 88 N -1.20 2.84 -0.08 3.43 0.00 -0.44 0.20 119.26 124.00 1ckk h ALA 88 Ca -0.05 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.78 1ckk h ALA 88 Cb 0.40 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1ckk h ALA 88 CO 0.09 -1.20 -0.11 0.35 0.00 0.00 0.00 179.25 178.38 1ckk h PHE 89 N 0.00 0.26 -0.89 0.00 3.57 -0.82 -2.81 116.94 116.25 1ckk h PHE 89 Ca 0.44 -0.08 0.19 0.00 3.53 0.00 0.00 57.97 62.05 1ckk h PHE 89 Cb 1.88 -0.05 -0.07 0.00 2.79 0.00 0.00 35.95 40.50 1ckk h PHE 89 CO 0.00 0.68 0.58 -0.09 -2.23 0.00 0.00 178.31 177.25 1ckk h ARG 90 N -0.24 0.43 -0.25 1.11 1.12 0.18 0.18 114.38 116.91 1ckk h ARG 90 Ca 0.01 -0.03 -0.06 0.00 -1.11 0.00 0.00 59.98 58.79 1ckk h ARG 90 Cb 0.65 -0.10 -0.01 0.00 -0.01 0.00 0.00 29.97 30.50 1ckk h ARG 90 CO 0.02 0.28 -0.08 0.28 -3.11 0.00 0.00 179.97 177.37 1ckk h VAL 91 N 0.44 1.29 -0.72 0.20 2.07 -1.34 -2.92 116.25 115.27 1ckk h VAL 91 Ca 0.46 -1.11 0.04 0.00 0.82 0.00 0.00 66.70 66.91 1ckk h VAL 91 Cb 1.08 1.49 -0.04 0.00 -1.52 0.00 0.00 31.29 32.30 1ckk h VAL 91 CO -0.18 0.35 0.48 -0.26 0.02 0.00 0.00 177.57 177.97 1ckk h PHE 92 N 0.24 0.84 -2.17 1.57 -1.00 -0.74 -2.89 116.94 112.79 1ckk h PHE 92 Ca 0.06 0.02 -0.80 0.00 2.81 0.00 0.00 57.97 60.06 1ckk h PHE 92 Cb 0.56 -0.28 -0.25 0.00 3.61 0.00 0.00 35.95 39.58 1ckk h PHE 92 CO 0.05 0.49 1.18 -3.47 -1.61 0.00 0.00 178.31 174.96 1ckk n ASP 93 N -4.46 7.35 -0.51 2.17 -0.08 -0.69 -4.41 116.55 115.92 1ckk n ASP 93 Ca 0.09 -3.60 0.42 0.00 -1.51 0.00 0.00 54.79 50.19 1ckk n ASP 93 Cb 0.13 -1.20 0.72 0.00 2.34 0.00 0.00 41.12 43.11 1ckk n ASP 93 CO 0.00 0.00 0.00 0.50 0.12 0.00 0.00 177.20 177.82 1ckk h LYS 94 N 4.37 0.05 0.01 -0.67 3.64 -1.55 1.78 116.57 124.20 1ckk h LYS 94 Ca 0.53 -0.00 -0.20 0.00 -1.27 0.00 0.00 60.65 59.71 1ckk h LYS 94 Cb 0.34 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.14 1ckk h LYS 94 CO 1.23 0.04 -0.92 0.38 -2.27 0.00 0.00 179.45 177.91 1ckk h ASP 95 N 0.05 0.16 -3.54 4.20 3.04 -1.87 -3.48 116.42 114.98 1ckk h ASP 95 Ca 0.81 -0.14 -0.13 0.00 -3.24 0.00 0.00 57.03 54.33 1ckk h ASP 95 Cb 2.89 -0.05 0.07 0.00 -1.04 0.00 0.00 39.33 41.20 1ckk h ASP 95 CO -0.20 0.99 -0.31 0.61 -2.04 0.00 0.00 179.24 178.28 1ckk n GLY 96 N 1.00 0.11 0.11 7.15 0.00 0.60 -4.97 105.19 109.20 1ckk n GLY 96 Ca -0.03 -0.20 -0.13 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.90 0.84 0.00 1.61 6.94 -1.26 -4.99 115.26 116.49 1ckk n ASN 97 Ca -0.10 0.05 0.00 0.00 -0.02 0.00 0.00 54.58 54.50 1ckk n ASN 97 Cb 0.57 0.31 0.00 0.00 -2.36 0.00 0.00 39.78 38.29 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 1.88 -0.14 3.19 4.83 0.00 -1.26 -5.13 105.19 108.56 1ckk n GLY 98 Ca -0.34 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.85 -0.13 0.06 1.61 1.51 -1.26 -4.23 117.35 114.07 1ckk s TYR 99 Ca 0.00 0.19 0.02 0.00 -1.01 0.00 0.00 57.07 56.27 1ckk s TYR 99 Cb 0.00 0.05 -0.04 0.00 -0.11 0.00 0.00 41.96 41.86 1ckk s TYR 99 CO 0.00 -0.34 0.10 0.42 -1.11 0.00 0.00 175.55 174.62 1ckk s ILE 100 N -1.21 4.70 0.06 2.71 1.01 -0.42 -4.83 121.20 123.21 1ckk s ILE 100 Ca -0.13 -0.65 -0.01 0.00 0.00 0.00 0.00 60.65 59.86 1ckk s ILE 100 Cb -0.06 -3.25 -0.04 0.00 0.01 0.00 0.00 42.46 39.12 1ckk s ILE 100 CO 0.03 0.16 -0.02 -0.44 0.00 0.00 0.00 174.94 174.67 1ckk s SER 101 N -2.30 0.49 0.33 3.58 0.01 -1.26 -0.86 113.70 113.69 1ckk s SER 101 Ca 0.29 -1.02 0.08 0.00 1.31 0.00 0.00 55.95 56.62 1ckk s SER 101 Cb -0.12 0.21 0.80 0.00 0.21 0.00 0.00 66.02 67.11 1ckk s SER 101 CO 0.22 -0.61 1.82 0.00 0.41 0.00 0.00 173.24 175.08 1ckk h ALA 102 N 3.12 1.80 -0.70 1.44 0.00 -1.92 0.12 119.26 123.12 1ckk h ALA 102 Ca -0.34 0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.57 1ckk h ALA 102 Cb 1.15 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.81 1ckk h ALA 102 CO 0.65 -0.11 0.25 0.00 0.00 0.00 0.00 179.25 180.05 1ckk h ALA 103 N 1.61 1.13 -0.18 0.00 0.00 -1.98 -2.00 119.26 117.84 1ckk h ALA 103 Ca 0.52 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 1ckk h ALA 103 Cb 0.87 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1ckk h ALA 103 CO -0.29 0.61 0.06 0.93 0.00 0.00 0.00 179.25 180.56 1ckk h GLU 104 N 1.02 0.28 -0.52 0.00 5.08 -1.08 -2.39 114.58 116.97 1ckk h GLU 104 Ca 0.23 -0.06 0.03 0.00 -1.00 0.00 0.00 59.36 58.57 1ckk h GLU 104 Cb 0.23 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.41 1ckk h GLU 104 CO -0.02 0.38 0.34 -0.07 -1.00 0.00 0.00 179.01 178.65 1ckk h LEU 105 N 0.12 0.51 -0.86 1.33 3.38 -1.16 -0.88 115.31 117.75 1ckk h LEU 105 Ca 0.06 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 58.04 1ckk h LEU 105 Cb 0.21 -0.12 -0.05 0.00 0.09 0.00 0.00 40.66 40.80 1ckk h LEU 105 CO -0.00 0.35 0.56 -0.09 0.09 0.00 0.00 178.44 179.35 1ckk h ARG 106 N 0.59 1.10 0.35 1.13 2.43 -0.86 -0.38 114.38 118.73 1ckk h ARG 106 Ca 0.21 -0.07 -0.02 0.00 -0.81 0.00 0.00 59.98 59.30 1ckk h ARG 106 Cb 0.10 -0.25 0.00 0.00 -0.42 0.00 0.00 29.97 29.41 1ckk h ARG 106 CO -0.05 0.72 -0.17 0.45 -1.51 0.00 0.00 179.97 179.41 1ckk h HIS 107 N 1.13 -0.44 -0.95 2.20 3.86 -0.88 -2.40 115.15 117.66 1ckk h HIS 107 Ca 0.33 -0.01 0.20 0.00 -1.16 0.00 0.00 60.37 59.73 1ckk h HIS 107 Cb -0.07 0.14 -0.08 0.00 1.06 0.00 0.00 27.41 28.46 1ckk h HIS 107 CO -0.02 -0.17 0.61 0.28 0.86 0.00 0.00 177.93 179.49 1ckk h VAL 108 N -0.64 0.69 0.64 2.45 2.07 -1.12 0.26 116.25 120.59 1ckk h VAL 108 Ca -0.05 -0.19 -0.03 0.00 0.82 0.00 0.00 66.70 67.25 1ckk h VAL 108 Cb 0.46 0.08 0.00 0.00 -1.52 0.00 0.00 31.29 30.31 1ckk h VAL 108 CO 0.08 0.10 -0.36 0.24 0.02 0.00 0.00 177.57 177.66 1ckk h MET 109 N 0.56 -0.89 -0.24 1.57 2.07 -0.61 0.78 114.93 118.17 1ckk h MET 109 Ca 0.52 0.06 0.03 0.00 -2.07 0.00 0.00 59.70 58.24 1ckk h MET 109 Cb 1.07 0.20 -0.01 0.00 -1.87 0.00 0.00 31.60 30.99 1ckk h MET 109 CO -0.26 -0.59 0.16 1.15 1.07 0.00 0.00 176.91 178.44 1ckk h THR 110 N -0.92 0.98 0.00 2.22 2.02 -0.92 0.82 112.91 117.11 1ckk h THR 110 Ca -0.09 -0.06 0.00 0.00 0.77 0.00 0.00 66.41 67.03 1ckk h THR 110 Cb 0.72 0.79 0.00 0.00 -1.74 0.00 0.00 68.15 67.92 1ckk h THR 110 CO 0.11 0.03 0.00 0.78 0.37 0.00 0.00 175.52 176.81 1ckk h ASN 111 N 0.18 0.00 0.00 4.18 -0.26 0.00 -3.32 115.58 116.36 1ckk h ASN 111 Ca 0.10 0.00 -0.45 0.00 -0.56 0.00 0.00 56.30 55.39 1ckk h ASN 111 Cb 0.19 0.00 -0.07 0.00 -1.06 0.00 0.00 38.32 37.38 1ckk h ASN 111 CO -0.02 0.00 -2.54 0.18 -1.06 0.00 0.00 177.43 174.00 1ckk n LEU 112 N -2.70 2.19 0.00 1.61 4.77 0.27 -4.32 117.00 118.82 1ckk n LEU 112 Ca 0.04 0.23 0.00 0.00 -0.03 0.00 0.00 56.01 56.24 1ckk n LEU 112 Cb 0.41 -0.84 0.00 0.00 -2.33 0.00 0.00 43.42 40.66 1ckk n LEU 112 CO 0.29 0.66 0.00 0.61 -1.33 0.00 0.00 177.39 177.62 1ckk n GLY 113 N 1.49 0.97 3.55 -0.72 0.00 0.25 -4.92 105.19 105.81 1ckk n GLY 113 Ca -0.53 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.15 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 3.25 -0.76 1.61 2.12 -1.13 -4.89 118.70 118.90 1ckk s GLU 114 Ca 0.00 -0.51 0.03 0.00 0.36 0.00 0.00 54.97 54.85 1ckk s GLU 114 Cb 0.00 -2.78 0.20 0.00 0.26 0.00 0.00 34.13 31.81 1ckk s GLU 114 CO 0.00 0.45 0.63 1.17 -0.54 0.00 0.00 175.26 176.98 1ckk n LYS 115 N 2.88 2.21 -0.99 4.30 4.81 -1.26 -3.91 118.16 126.19 1ckk n LYS 115 Ca -0.18 -4.52 -0.37 0.00 -0.87 0.00 0.00 58.31 52.37 1ckk n LYS 115 Cb 0.53 -2.32 0.04 0.00 0.02 0.00 0.00 35.03 33.30 1ckk n LYS 115 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 1ckk n LEU 116 N 1.88 -4.57 0.00 3.14 4.32 -1.26 -4.93 117.00 115.57 1ckk n LEU 116 Ca 0.22 0.11 0.00 0.00 -0.02 0.00 0.00 56.01 56.32 1ckk n LEU 116 Cb 0.36 -0.68 0.00 0.00 -1.62 0.00 0.00 43.42 41.49 1ckk n LEU 116 CO 0.32 -4.50 0.00 0.41 -1.22 0.00 0.00 177.39 172.40 1ckk n THR 117 N -2.98 0.00 0.00 -5.08 -1.04 -1.26 -4.86 114.28 99.06 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 0.64 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.15 1ckk n THR 117 CO 0.00 0.00 0.00 -0.67 -0.64 0.00 0.00 175.07 173.76 1ckk n ASP 118 N 0.00 0.00 -0.34 8.00 2.03 -1.26 -4.15 116.55 120.83 1ckk n ASP 118 Ca 0.00 0.00 0.19 0.00 0.52 0.00 0.00 54.79 55.50 1ckk n ASP 118 Cb 0.00 -0.21 0.41 0.00 -0.72 0.00 0.00 41.12 40.60 1ckk n ASP 118 CO 0.00 0.00 0.00 1.05 -1.92 0.00 0.00 177.20 176.33 1ckk h GLU 119 N 0.00 0.50 0.53 -0.67 4.11 -1.99 0.11 114.58 117.17 1ckk h GLU 119 Ca 0.00 -0.03 -0.03 0.00 0.07 0.00 0.00 59.36 59.37 1ckk h GLU 119 Cb 0.00 -0.11 0.01 0.00 0.50 0.00 0.00 28.75 29.14 1ckk h GLU 119 CO 0.00 0.33 -0.26 0.93 0.07 0.00 0.00 179.01 180.08 1ckk h GLU 120 N 0.51 -0.69 -0.64 1.06 5.08 -1.96 0.35 114.58 118.29 1ckk h GLU 120 Ca 0.67 0.05 0.13 0.00 -1.00 0.00 0.00 59.36 59.20 1ckk h GLU 120 Cb 1.33 0.16 -0.10 0.00 0.50 0.00 0.00 28.75 30.64 1ckk h GLU 120 CO -0.51 -0.43 0.08 0.28 -1.00 0.00 0.00 179.01 177.42 1ckk h VAL 121 N -0.78 0.54 0.02 3.13 2.07 -1.03 0.54 116.25 120.73 1ckk h VAL 121 Ca -0.07 -0.07 -0.00 0.00 0.82 0.00 0.00 66.70 67.38 1ckk h VAL 121 Cb 0.58 0.33 0.00 0.00 -1.52 0.00 0.00 31.29 30.68 1ckk h VAL 121 CO 0.12 0.03 -0.01 0.44 0.02 0.00 0.00 177.57 178.18 1ckk h ASP 122 N 0.19 -0.02 -0.61 0.57 3.32 -0.77 -2.41 116.42 116.70 1ckk h ASP 122 Ca 0.34 -0.18 0.07 0.00 0.02 0.00 0.00 57.03 57.28 1ckk h ASP 122 Cb 0.55 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.07 1ckk h ASP 122 CO -0.49 0.17 0.40 -0.33 -1.72 0.00 0.00 179.24 177.28 1ckk h GLU 123 N -0.21 0.52 0.26 3.56 4.39 0.90 -2.21 114.58 121.79 1ckk h GLU 123 Ca -0.00 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.67 1ckk h GLU 123 Cb 0.20 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 28.71 1ckk h GLU 123 CO 0.00 0.35 -0.26 1.98 -1.16 0.00 0.00 179.01 179.92 1ckk h MET 124 N 0.54 -0.53 -0.73 2.33 4.05 0.52 -1.31 114.93 119.80 1ckk h MET 124 Ca 0.27 0.04 0.05 0.00 -0.28 0.00 0.00 59.70 59.77 1ckk h MET 124 Cb 0.36 0.12 -0.05 0.00 -0.80 0.00 0.00 31.60 31.23 1ckk h MET 124 CO -0.08 -0.36 0.44 0.82 0.23 0.00 0.00 176.91 177.97 1ckk h ILE 125 N -0.55 1.04 -0.22 1.77 1.08 -1.16 -2.42 117.51 117.05 1ckk h ILE 125 Ca -0.01 -0.28 0.05 0.00 -0.39 0.00 0.00 64.86 64.23 1ckk h ILE 125 Cb 0.51 0.14 -0.05 0.00 -3.07 0.00 0.00 36.82 34.35 1ckk h ILE 125 CO -0.06 0.15 -0.10 -0.09 -0.69 0.00 0.00 178.15 177.36 1ckk h ARG 126 N 0.83 -0.07 -1.02 2.37 2.43 -0.97 0.92 114.38 118.88 1ckk h ARG 126 Ca 0.31 0.00 0.25 0.00 -0.81 0.00 0.00 59.98 59.74 1ckk h ARG 126 Cb 0.11 0.02 -0.11 0.00 -0.42 0.00 0.00 29.97 29.56 1ckk h ARG 126 CO -0.15 -0.05 0.62 1.49 -1.51 0.00 0.00 179.97 180.38 1ckk h GLU 127 N -0.07 0.50 0.00 0.20 4.81 -0.74 0.53 114.58 119.80 1ckk h GLU 127 Ca 0.12 -0.03 -0.09 0.00 -0.13 0.00 0.00 59.36 59.22 1ckk h GLU 127 Cb 0.24 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.50 1ckk h GLU 127 CO -0.26 0.33 -0.53 0.00 -0.73 0.00 0.00 179.01 177.82 1ckk h ALA 128 N 1.69 0.71 -0.15 2.92 0.00 -1.04 -3.40 119.26 120.00 1ckk h ALA 128 Ca 0.63 -0.41 -0.49 0.00 0.00 0.00 0.00 54.91 54.64 1ckk h ALA 128 Cb 1.33 -0.03 0.03 0.00 0.00 0.00 0.00 17.79 19.13 1ckk h ALA 128 CO -0.41 0.54 1.58 -3.47 0.00 0.00 0.00 179.25 177.48 1ckk n ASP 129 N -3.16 2.34 -0.22 0.00 -0.08 0.18 -4.70 116.55 110.92 1ckk n ASP 129 Ca 0.01 -2.64 0.01 0.00 -1.51 0.00 0.00 54.79 50.66 1ckk n ASP 129 Cb 0.71 -1.26 0.12 0.00 2.34 0.00 0.00 41.12 43.03 1ckk n ASP 129 CO 0.00 0.00 0.00 0.40 0.12 0.00 0.00 177.20 177.72 1ckk h ILE 130 N 5.27 0.78 0.06 5.18 5.03 -1.78 -2.09 117.51 129.95 1ckk h ILE 130 Ca 0.30 -0.16 -0.26 0.00 -0.12 0.00 0.00 64.86 64.63 1ckk h ILE 130 Cb 0.78 0.28 0.01 0.00 -3.03 0.00 0.00 36.82 34.87 1ckk h ILE 130 CO 1.67 0.08 -1.09 -2.24 -0.68 0.00 0.00 178.15 175.89 1ckk h ASP 131 N 0.45 0.59 -1.15 1.72 3.04 -1.95 -3.49 116.42 115.64 1ckk h ASP 131 Ca 0.32 -0.53 0.00 0.00 -3.24 0.00 0.00 57.03 53.59 1ckk h ASP 131 Cb 0.40 -0.18 0.00 0.00 -1.04 0.00 0.00 39.33 38.50 1ckk h ASP 131 CO -0.31 1.35 0.00 0.61 -2.04 0.00 0.00 179.24 178.86 1ckk n GLY 132 N 1.20 0.65 0.04 7.15 0.00 -0.79 -5.04 105.19 108.39 1ckk n GLY 132 Ca -0.09 -0.58 -0.03 0.00 0.00 0.00 0.00 46.02 45.33 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 -0.48 3.03 0.00 1.61 5.68 -1.26 -5.01 116.55 120.12 1ckk n ASP 133 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.29 1ckk n ASP 133 Cb 0.19 0.78 0.00 0.00 -1.14 0.00 0.00 41.12 40.96 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 2.44 1.20 3.35 6.12 0.00 -1.26 -5.10 105.19 111.94 1ckk n GLY 134 Ca -0.12 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.10 1.33 -0.30 1.61 1.11 -1.26 -4.64 119.66 117.41 1ckk s GLN 135 Ca 0.00 -1.48 0.03 0.00 0.01 0.00 0.00 55.36 53.92 1ckk s GLN 135 Cb 0.00 0.35 0.08 0.00 -1.01 0.00 0.00 33.01 32.43 1ckk s GLN 135 CO 0.00 -0.48 -0.02 0.08 0.01 0.00 0.00 175.29 174.88 1ckk s VAL 136 N -4.10 2.06 0.77 1.09 1.01 -0.04 -4.78 120.40 116.41 1ckk s VAL 136 Ca 0.32 -1.89 -0.12 0.00 0.00 0.00 0.00 61.98 60.30 1ckk s VAL 136 Cb 0.04 -2.37 0.06 0.00 0.00 0.00 0.00 36.38 34.11 1ckk s VAL 136 CO 0.11 -0.33 1.13 0.21 0.00 0.00 0.00 175.10 176.22 1ckk s ASN 137 N 1.08 4.82 0.13 3.32 2.47 -1.26 -1.31 114.94 124.19 1ckk s ASN 137 Ca 0.01 1.00 -0.31 0.00 0.42 0.00 0.00 52.86 53.99 1ckk s ASN 137 Cb -0.19 -1.66 -0.08 0.00 -1.45 0.00 0.00 41.25 37.87 1ckk s ASN 137 CO -0.08 -1.73 1.56 0.22 -3.72 0.00 0.00 177.10 173.35 1ckk h TYR 138 N -0.93 -1.51 -0.95 0.43 3.20 -1.98 0.25 116.97 115.48 1ckk h TYR 138 Ca -0.46 0.07 0.29 0.00 3.14 0.00 0.00 58.73 61.77 1ckk h TYR 138 Cb 1.29 0.70 -0.15 0.00 1.54 0.00 0.00 36.73 40.11 1ckk h TYR 138 CO 0.41 -0.49 0.40 0.93 -1.64 0.00 0.00 178.16 177.76 1ckk h GLU 139 N -0.44 0.23 0.26 1.82 4.39 -1.95 0.42 114.58 119.31 1ckk h GLU 139 Ca 0.08 -0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.75 1ckk h GLU 139 Cb 0.62 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.22 1ckk h GLU 139 CO -0.53 0.15 -0.13 1.49 -1.16 0.00 0.00 179.01 178.84 1ckk h GLU 140 N 0.24 -0.34 -0.80 2.33 4.81 -0.98 0.80 114.58 120.63 1ckk h GLU 140 Ca 0.66 0.02 0.23 0.00 -0.13 0.00 0.00 59.36 60.15 1ckk h GLU 140 Cb 1.46 0.08 -0.03 0.00 0.63 0.00 0.00 28.75 30.88 1ckk h GLU 140 CO -0.66 0.00 0.89 0.35 -0.73 0.00 0.00 179.01 178.86 1ckk h PHE 141 N -0.75 0.00 0.00 0.92 3.57 0.13 0.95 116.94 121.77 1ckk h PHE 141 Ca -0.04 0.00 -0.32 0.00 3.53 0.00 0.00 57.97 61.14 1ckk h PHE 141 Cb 0.50 0.00 -0.06 0.00 2.79 0.00 0.00 35.95 39.18 1ckk h PHE 141 CO 0.04 0.00 -1.96 0.28 -2.23 0.00 0.00 178.31 174.43 1ckk n VAL 142 N -3.48 1.54 -0.30 1.41 0.31 -0.59 -4.07 118.33 113.15 1ckk n VAL 142 Ca 0.17 -0.81 0.02 0.00 -0.01 0.00 0.00 64.34 63.71 1ckk n VAL 142 Cb 1.15 -0.87 0.22 0.00 -0.91 0.00 0.00 33.84 33.43 1ckk n VAL 142 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 1ckk h GLN 143 N 0.00 1.06 0.42 5.55 4.20 0.34 0.44 115.11 127.12 1ckk h GLN 143 Ca -0.38 -0.06 -0.02 0.00 0.06 0.00 0.00 58.65 58.24 1ckk h GLN 143 Cb 2.09 -0.24 0.00 0.00 0.30 0.00 0.00 27.48 29.64 1ckk h GLN 143 CO 0.06 0.70 -0.20 0.52 -0.67 0.00 0.00 178.83 179.24 1ckk h MET 144 N 1.09 -0.55 0.00 1.46 2.86 -1.59 0.31 114.93 118.52 1ckk h MET 144 Ca 0.36 0.04 -0.02 0.00 -2.06 0.00 0.00 59.70 58.02 1ckk h MET 144 Cb 0.06 0.12 -0.00 0.00 0.06 0.00 0.00 31.60 31.84 1ckk h MET 144 CO -0.11 -0.27 -0.07 1.98 1.06 0.00 0.00 176.91 179.50 1ckk h MET 145 N -0.77 0.00 -0.55 1.72 4.05 -1.64 -3.40 114.93 114.34 1ckk h MET 145 Ca -0.06 0.00 0.05 0.00 -0.28 0.00 0.00 59.70 59.42 1ckk h MET 145 Cb 0.53 0.00 -0.18 0.00 -0.80 0.00 0.00 31.60 31.15 1ckk h MET 145 CO 0.10 0.07 -0.25 -0.08 0.23 0.00 0.00 176.91 176.98 1ckk s THR 146 N -3.88 -0.55 -1.13 -0.77 -1.32 0.15 -5.05 115.64 103.10 1ckk s THR 146 Ca -0.01 0.00 -0.04 0.00 -1.21 0.00 0.00 61.69 60.43 1ckk s THR 146 Cb 0.11 -0.04 0.18 0.00 -1.51 0.00 0.00 72.50 71.24 1ckk s THR 146 CO 0.55 0.00 2.24 0.00 -2.21 0.00 0.00 174.62 175.20 1ckk n ALA 147 N 4.11 6.55 0.80 11.08 0.00 0.11 -4.05 120.51 139.10 1ckk n ALA 147 Ca 0.08 -4.14 0.10 0.00 0.00 0.00 0.00 53.44 49.48 1ckk n ALA 147 Cb 0.60 -2.50 0.08 0.00 0.00 0.00 0.00 19.45 17.63 1ckk n ALA 147 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67