#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 -4.02 0.00 -0.08 -1.26 -5.15 116.55 106.04 1ckk n ASP 2 Ca 0.00 0.00 -0.13 0.00 -1.51 0.00 0.00 54.79 53.15 1ckk n ASP 2 Cb 0.00 0.00 0.05 0.00 2.34 0.00 0.00 41.12 43.51 1ckk n ASP 2 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1ckk n GLN 3 N 0.00 0.70 -1.71 -0.67 3.00 -1.26 -4.98 117.38 112.47 1ckk n GLN 3 Ca 0.00 -2.15 0.00 0.00 -0.01 0.00 0.00 57.00 54.84 1ckk n GLN 3 Cb 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 30.24 30.06 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 0.00 -3.79 -4.77 1.08 0.00 -1.26 -4.84 117.00 103.42 1ckk n LEU 4 Ca 0.11 3.17 -0.37 0.00 0.00 0.00 0.00 56.01 58.92 1ckk n LEU 4 Cb 0.41 -3.09 -0.00 0.00 0.00 0.00 0.00 43.42 40.74 1ckk n LEU 4 CO 0.27 0.06 0.84 0.28 0.00 0.00 0.00 177.39 178.84 1ckk s THR 5 N -2.92 2.99 -0.09 1.96 -1.32 -1.26 -4.96 115.64 110.05 1ckk s THR 5 Ca 0.00 0.74 -0.12 0.00 -1.21 0.00 0.00 61.69 61.10 1ckk s THR 5 Cb 0.00 -3.37 -0.28 0.00 -1.51 0.00 0.00 72.50 67.34 1ckk s THR 5 CO 0.00 -0.02 0.55 -0.33 -2.21 0.00 0.00 174.62 172.61 1ckk h GLU 6 N 1.93 0.31 -0.91 7.08 3.07 -1.99 -3.34 114.58 120.73 1ckk h GLU 6 Ca -0.50 -0.53 0.23 0.00 -0.50 0.00 0.00 59.36 58.07 1ckk h GLU 6 Cb 1.25 0.20 -0.16 0.00 -0.84 0.00 0.00 28.75 29.20 1ckk h GLU 6 CO 0.60 1.25 0.03 1.49 -1.40 0.00 0.00 179.01 180.98 1ckk h GLU 7 N -0.06 0.06 0.47 2.33 4.57 -2.00 0.14 114.58 120.10 1ckk h GLU 7 Ca -0.35 -0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 57.80 1ckk h GLU 7 Cb 1.96 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 30.54 1ckk h GLU 7 CO 0.11 0.04 -0.24 1.96 -1.18 0.00 0.00 179.01 179.70 1ckk h GLN 8 N 0.06 -0.63 -0.01 1.92 4.20 -1.99 -1.69 115.11 116.98 1ckk h GLN 8 Ca 0.53 0.04 0.02 0.00 0.06 0.00 0.00 58.65 59.31 1ckk h GLN 8 Cb 1.04 0.14 -0.06 0.00 0.30 0.00 0.00 27.48 28.91 1ckk h GLN 8 CO -0.82 -0.42 -0.52 0.82 -0.67 0.00 0.00 178.83 177.22 1ckk h ILE 9 N -0.65 0.03 -0.68 2.54 2.04 -0.91 0.14 117.51 120.00 1ckk h ILE 9 Ca -0.06 0.00 0.12 0.00 1.00 0.00 0.00 64.86 65.92 1ckk h ILE 9 Cb 0.51 0.03 -0.13 0.00 -0.74 0.00 0.00 36.82 36.48 1ckk h ILE 9 CO 0.09 0.00 -0.29 0.00 0.00 0.00 0.00 178.15 177.96 1ckk h ALA 10 N -0.35 0.16 -0.50 1.87 0.00 -1.05 0.35 119.26 119.75 1ckk h ALA 10 Ca 0.02 0.22 0.09 0.00 0.00 0.00 0.00 54.91 55.24 1ckk h ALA 10 Cb 0.71 0.73 -0.08 0.00 0.00 0.00 0.00 17.79 19.16 1ckk h ALA 10 CO -0.36 -0.58 0.04 1.49 0.00 0.00 0.00 179.25 179.84 1ckk h GLU 11 N -0.09 0.16 -0.41 0.00 4.81 -0.30 -1.08 114.58 117.67 1ckk h GLU 11 Ca 0.29 -0.01 0.06 0.00 -0.13 0.00 0.00 59.36 59.56 1ckk h GLU 11 Cb 0.55 -0.04 -0.05 0.00 0.63 0.00 0.00 28.75 29.85 1ckk h GLU 11 CO -0.74 0.10 0.12 0.74 -0.73 0.00 0.00 179.01 178.51 1ckk h PHE 12 N 0.16 0.22 -0.89 0.92 0.04 0.16 -1.06 116.94 116.49 1ckk h PHE 12 Ca 0.25 0.02 0.20 0.00 2.80 0.00 0.00 57.97 61.25 1ckk h PHE 12 Cb 0.36 -0.04 -0.12 0.00 2.20 0.00 0.00 35.95 38.36 1ckk h PHE 12 CO -0.28 0.07 0.40 -0.22 -0.60 0.00 0.00 178.31 177.69 1ckk h LYS 13 N 0.28 0.43 0.22 1.51 3.64 0.27 0.16 116.57 123.08 1ckk h LYS 13 Ca 0.19 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 1ckk h LYS 13 Cb 0.20 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 31.91 1ckk h LYS 13 CO -0.22 0.29 -0.20 1.49 -2.27 0.00 0.00 179.45 178.54 1ckk h GLU 14 N 0.45 -0.43 -0.95 1.90 4.57 -0.80 0.40 114.58 119.72 1ckk h GLU 14 Ca 0.54 0.03 0.12 0.00 -1.18 0.00 0.00 59.36 58.87 1ckk h GLU 14 Cb 0.98 0.10 -0.08 0.00 -0.16 0.00 0.00 28.75 29.58 1ckk h GLU 14 CO -0.49 -0.28 0.57 0.00 -1.18 0.00 0.00 179.01 177.62 1ckk h ALA 15 N 0.28 1.42 -0.00 2.92 0.00 -0.74 0.20 119.26 123.34 1ckk h ALA 15 Ca -0.01 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 1ckk h ALA 15 Cb 0.41 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1ckk h ALA 15 CO -0.03 0.14 -0.34 0.35 0.00 0.00 0.00 179.25 179.37 1ckk h PHE 16 N 0.89 0.01 0.00 0.00 3.57 -0.42 -1.95 116.94 119.04 1ckk h PHE 16 Ca 0.48 -0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.97 1ckk h PHE 16 Cb 0.51 -0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.25 1ckk h PHE 16 CO -0.03 0.34 -0.02 1.03 -2.23 0.00 0.00 178.31 177.41 1ckk h SER 17 N 0.00 0.00 0.02 0.41 0.87 0.15 -2.84 113.55 112.16 1ckk h SER 17 Ca -0.00 0.00 -0.10 0.00 -1.23 0.00 0.00 61.79 60.45 1ckk h SER 17 Cb 0.60 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 62.57 1ckk h SER 17 CO 0.04 0.02 -0.42 0.25 -0.53 0.00 0.00 176.83 176.20 1ckk h LEU 18 N 0.00 0.33 -1.08 2.23 6.46 -0.33 -3.25 115.31 119.68 1ckk h LEU 18 Ca -0.00 -0.81 -0.04 0.00 -0.12 0.00 0.00 57.88 56.91 1ckk h LEU 18 Cb 0.94 -0.10 -0.01 0.00 -0.73 0.00 0.00 40.66 40.76 1ckk h LEU 18 CO 0.00 1.11 -0.17 -0.26 -0.62 0.00 0.00 178.44 178.50 1ckk h PHE 19 N -0.40 0.00 -3.04 1.25 0.04 -1.55 -3.36 116.94 109.87 1ckk h PHE 19 Ca -0.06 0.00 -0.76 0.00 2.80 0.00 0.00 57.97 59.95 1ckk h PHE 19 Cb 1.19 0.00 -0.23 0.00 2.20 0.00 0.00 35.95 39.11 1ckk h PHE 19 CO 0.18 0.17 0.69 0.34 -0.60 0.00 0.00 178.31 179.09 1ckk s ASP 20 N -6.09 7.03 0.43 2.17 2.15 -1.07 -4.22 116.67 117.07 1ckk s ASP 20 Ca 0.01 -3.00 0.26 0.00 0.43 0.00 0.00 52.55 50.26 1ckk s ASP 20 Cb 0.09 -2.29 1.32 0.00 -0.30 0.00 0.00 42.92 41.74 1ckk s ASP 20 CO 0.62 -0.60 1.68 0.11 -0.17 0.00 0.00 175.17 176.81 1ckk h LYS 21 N 7.37 0.18 0.00 4.34 1.79 -1.78 0.25 116.57 128.73 1ckk h LYS 21 Ca 0.20 -0.01 -0.16 0.00 -2.18 0.00 0.00 60.65 58.50 1ckk h LYS 21 Cb 0.93 -0.04 -0.03 0.00 -1.58 0.00 0.00 32.23 31.51 1ckk h LYS 21 CO 1.04 0.12 -2.00 -0.40 -1.08 0.00 0.00 179.45 177.13 1ckk n ASP 22 N -4.64 0.18 -1.57 0.86 5.68 -1.26 -4.98 116.55 110.82 1ckk n ASP 22 Ca 0.33 0.08 -0.13 0.00 -0.50 0.00 0.00 54.79 54.56 1ckk n ASP 22 Cb 1.24 1.27 0.00 0.00 -1.14 0.00 0.00 41.12 42.49 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 1.45 -0.13 0.00 6.12 0.00 0.88 -4.87 105.19 108.64 1ckk n GLY 23 Ca -0.15 -0.32 0.15 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.54 0.00 0.00 1.61 5.75 -1.26 -4.84 116.55 117.27 1ckk n ASP 24 Ca -0.13 -0.85 0.00 0.00 -0.01 0.00 0.00 54.79 53.79 1ckk n ASP 24 Cb 0.61 -0.04 0.00 0.00 -1.03 0.00 0.00 41.12 40.66 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 0.96 0.84 3.05 6.12 0.00 -1.26 -5.03 105.19 109.87 1ckk n GLY 25 Ca 0.22 -0.62 -0.02 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.83 -0.41 2.61 -4.23 -1.15 -4.31 115.64 105.32 1ckk s THR 26 Ca 0.00 -0.18 -0.25 0.00 -1.18 0.00 0.00 61.69 60.08 1ckk s THR 26 Cb 0.00 -0.79 0.02 0.00 1.34 0.00 0.00 72.50 73.07 1ckk s THR 26 CO 0.00 -0.14 0.89 -0.63 -0.54 0.00 0.00 174.62 174.20 1ckk s ILE 27 N 2.45 4.57 0.00 2.99 1.01 -0.96 -4.68 121.20 126.58 1ckk s ILE 27 Ca 0.12 0.91 0.00 0.00 0.00 0.00 0.00 60.65 61.67 1ckk s ILE 27 Cb -0.10 -4.35 0.00 0.00 0.01 0.00 0.00 42.46 38.02 1ckk s ILE 27 CO -0.22 -0.65 0.00 0.35 0.00 0.00 0.00 174.94 174.42 1ckk n THR 28 N 6.14 0.00 -0.06 2.92 -2.24 -1.26 -2.47 114.28 117.30 1ckk n THR 28 Ca 0.06 0.00 -0.06 0.00 -2.27 0.00 0.00 64.05 61.78 1ckk n THR 28 Cb 0.48 -1.58 -0.05 0.00 -2.10 0.00 0.00 70.33 67.08 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 -0.58 0.69 -0.91 4.28 1.35 -1.96 -3.33 112.91 112.45 1ckk h THR 29 Ca 0.00 -1.52 0.13 0.00 -0.55 0.00 0.00 66.41 64.46 1ckk h THR 29 Cb 0.00 1.31 -0.07 0.00 -1.73 0.00 0.00 68.15 67.66 1ckk h THR 29 CO 0.00 0.23 0.59 0.07 -0.25 0.00 0.00 175.52 176.16 1ckk h LYS 30 N -1.00 0.77 -0.02 4.72 -0.00 -1.95 -2.61 116.57 116.49 1ckk h LYS 30 Ca -0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 60.65 60.60 1ckk h LYS 30 Cb 0.41 -0.17 -0.01 0.00 -0.00 0.00 0.00 32.23 32.46 1ckk h LYS 30 CO -0.00 0.51 -0.08 0.93 -0.00 0.00 0.00 179.45 180.81 1ckk h GLU 31 N 0.80 -0.09 -1.02 0.07 5.08 -1.89 0.42 114.58 117.95 1ckk h GLU 31 Ca 0.45 0.01 0.28 0.00 -1.00 0.00 0.00 59.36 59.09 1ckk h GLU 31 Cb 0.60 0.02 -0.13 0.00 0.50 0.00 0.00 28.75 29.75 1ckk h GLU 31 CO -0.21 -0.06 0.61 1.25 -1.00 0.00 0.00 179.01 179.60 1ckk h LEU 32 N -0.09 0.58 -0.78 1.33 5.85 -1.61 0.92 115.31 121.50 1ckk h LEU 32 Ca 0.00 0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.90 1ckk h LEU 32 Cb 0.10 0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.15 1ckk h LEU 32 CO -0.06 0.02 0.50 1.23 -0.34 0.00 0.00 178.44 179.79 1ckk h GLY 33 N 0.47 1.12 0.26 3.75 0.00 -0.54 -0.96 103.07 107.17 1ckk h GLY 33 Ca 0.67 -0.38 0.14 0.00 0.00 0.00 0.00 47.33 47.75 1ckk h GLY 33 CO -0.48 0.34 0.41 -0.84 0.00 0.00 0.00 176.54 175.96 1ckk h THR 34 N 0.99 0.74 -0.17 4.70 2.02 0.51 1.39 112.91 123.09 1ckk h THR 34 Ca 0.31 -0.21 -0.03 0.00 0.77 0.00 0.00 66.41 67.25 1ckk h THR 34 Cb -0.01 0.08 -0.01 0.00 -1.74 0.00 0.00 68.15 66.47 1ckk h THR 34 CO -0.10 0.11 -0.02 0.58 0.37 0.00 0.00 175.52 176.45 1ckk h VAL 35 N 0.60 1.27 0.00 3.16 2.07 -0.94 -1.93 116.25 120.49 1ckk h VAL 35 Ca 0.44 -0.94 -0.07 0.00 0.82 0.00 0.00 66.70 66.94 1ckk h VAL 35 Cb 0.60 1.55 -0.01 0.00 -1.52 0.00 0.00 31.29 31.91 1ckk h VAL 35 CO -0.35 0.28 -0.35 0.24 0.02 0.00 0.00 177.57 177.41 1ckk h MET 36 N 0.05 0.00 -0.24 1.57 2.86 -0.02 -1.53 114.93 117.61 1ckk h MET 36 Ca 0.05 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.57 1ckk h MET 36 Cb 0.44 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.09 1ckk h MET 36 CO 0.01 0.35 -0.33 -0.09 1.06 0.00 0.00 176.91 177.91 1ckk h ARG 37 N 0.00 0.51 0.00 1.72 2.43 0.24 -2.41 114.38 116.86 1ckk h ARG 37 Ca -0.00 -0.23 0.00 0.00 -0.81 0.00 0.00 59.98 58.94 1ckk h ARG 37 Cb 0.63 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.16 1ckk h ARG 37 CO 0.05 0.78 -0.30 0.43 -1.51 0.00 0.00 179.97 179.42 1ckk n SER 38 N -4.07 0.71 0.06 -3.80 7.64 -0.75 -3.68 113.62 109.73 1ckk n SER 38 Ca -0.01 0.34 -0.12 0.00 1.01 0.00 0.00 58.87 60.08 1ckk n SER 38 Cb 0.46 -0.32 -0.13 0.00 -1.01 0.00 0.00 64.21 63.21 1ckk n SER 38 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 1ckk h LEU 39 N 0.00 0.21 0.00 -3.43 3.38 -0.90 -3.43 115.31 111.15 1ckk h LEU 39 Ca 0.00 -0.27 0.00 0.00 0.09 0.00 0.00 57.88 57.70 1ckk h LEU 39 Cb 0.72 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1ckk h LEU 39 CO 0.00 1.22 0.00 0.61 0.09 0.00 0.00 178.44 180.36 1ckk n GLY 40 N 1.53 -0.98 4.02 0.83 0.00 -0.94 -5.02 105.19 104.63 1ckk n GLY 40 Ca -0.10 0.44 -0.19 0.00 0.00 0.00 0.00 46.02 46.17 1ckk n GLY 40 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1ckk s GLN 41 N 0.00 2.49 -0.30 1.61 -0.44 -1.15 -4.92 119.66 116.95 1ckk s GLN 41 Ca 0.00 -1.51 -0.02 0.00 -2.50 0.00 0.00 55.36 51.34 1ckk s GLN 41 Cb 0.00 -2.67 0.10 0.00 -1.64 0.00 0.00 33.01 28.80 1ckk s GLN 41 CO 0.00 -0.64 0.11 1.21 0.50 0.00 0.00 175.29 176.47 1ckk s ASN 42 N -4.54 3.87 0.84 6.67 2.47 -1.26 -2.13 114.94 120.85 1ckk s ASN 42 Ca 0.59 -1.52 -0.11 0.00 0.42 0.00 0.00 52.86 52.23 1ckk s ASN 42 Cb -0.07 -0.70 0.09 0.00 -1.45 0.00 0.00 41.25 39.12 1ckk s ASN 42 CO 0.36 -0.42 1.09 -2.16 -3.72 0.00 0.00 177.10 172.25 1ckk s PRO 43 N 1.77 1.74 0.00 0.43 0.04 -1.26 -5.02 135.00 132.70 1ckk s PRO 43 Ca 0.09 0.97 0.00 0.00 0.04 0.00 0.00 61.00 62.11 1ckk s PRO 43 Cb -0.17 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.52 1ckk s PRO 43 CO -0.29 -1.95 0.00 -2.37 0.04 0.00 0.00 177.00 172.43 1ckk n THR 44 N -3.70 0.00 -0.09 1.26 5.66 -1.26 -4.95 114.28 111.20 1ckk n THR 44 Ca 0.08 0.00 -0.11 0.00 -3.05 0.00 0.00 64.05 60.96 1ckk n THR 44 Cb 0.54 0.00 -0.04 0.00 -1.55 0.00 0.00 70.33 69.28 1ckk n THR 44 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1ckk n GLU 45 N 0.00 0.51 0.00 1.09 1.02 -1.26 -3.85 120.64 118.15 1ckk n GLU 45 Ca 0.00 0.41 0.00 0.00 -0.02 0.00 0.00 57.16 57.55 1ckk n GLU 45 Cb 0.00 -1.60 0.00 0.00 -0.02 0.00 0.00 31.44 29.82 1ckk n GLU 45 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1ckk n ALA 46 N -3.92 -0.08 -0.31 0.62 0.00 -1.26 0.06 120.51 115.61 1ckk n ALA 46 Ca -0.18 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.43 1ckk n ALA 46 Cb 0.48 0.40 0.36 0.00 0.00 0.00 0.00 19.45 20.69 1ckk n ALA 46 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1ckk h GLU 47 N 0.00 0.23 -0.37 0.00 4.39 -2.00 0.64 114.58 117.48 1ckk h GLU 47 Ca 0.00 -0.01 0.04 0.00 0.34 0.00 0.00 59.36 59.72 1ckk h GLU 47 Cb 0.00 -0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 28.56 1ckk h GLU 47 CO 0.00 0.15 0.14 -0.07 -1.16 0.00 0.00 179.01 178.07 1ckk h LEU 48 N 0.23 0.18 -0.90 1.33 3.38 -0.78 -0.72 115.31 118.02 1ckk h LEU 48 Ca 0.63 0.03 0.24 0.00 0.09 0.00 0.00 57.88 58.87 1ckk h LEU 48 Cb 1.35 0.01 -0.14 0.00 0.09 0.00 0.00 40.66 41.97 1ckk h LEU 48 CO -0.66 0.14 0.33 -0.61 0.09 0.00 0.00 178.44 177.74 1ckk h GLN 49 N 0.31 0.28 -0.01 1.13 5.75 0.43 1.39 115.11 124.39 1ckk h GLN 49 Ca 0.16 -0.02 -0.13 0.00 -0.15 0.00 0.00 58.65 58.51 1ckk h GLN 49 Cb 0.12 -0.06 -0.02 0.00 1.07 0.00 0.00 27.48 28.59 1ckk h GLN 49 CO -0.15 0.19 -0.62 -0.44 -2.65 0.00 0.00 178.83 175.15 1ckk h ASP 50 N 0.29 0.03 0.19 -0.69 5.19 -0.95 0.16 116.42 120.64 1ckk h ASP 50 Ca 0.58 -0.02 -0.22 0.00 -0.62 0.00 0.00 57.03 56.75 1ckk h ASP 50 Cb 1.17 -0.01 0.00 0.00 0.18 0.00 0.00 39.33 40.67 1ckk h ASP 50 CO -0.60 0.65 -0.86 0.24 -3.12 0.00 0.00 179.24 175.54 1ckk h MET 51 N 0.02 0.51 0.09 3.56 2.86 0.28 -3.31 114.93 118.93 1ckk h MET 51 Ca -0.01 -0.48 -0.19 0.00 -2.06 0.00 0.00 59.70 56.96 1ckk h MET 51 Cb 1.11 0.12 0.02 0.00 0.06 0.00 0.00 31.60 32.91 1ckk h MET 51 CO 0.08 1.11 -0.80 0.97 1.06 0.00 0.00 176.91 179.33 1ckk h ILE 52 N 0.32 1.45 -1.01 -1.22 6.09 0.87 -3.24 117.51 120.76 1ckk h ILE 52 Ca -0.07 -2.35 0.29 0.00 -1.37 0.00 0.00 64.86 61.37 1ckk h ILE 52 Cb 1.48 2.90 -0.04 0.00 0.47 0.00 0.00 36.82 41.63 1ckk h ILE 52 CO 0.16 0.68 1.05 -1.13 -3.07 0.00 0.00 178.15 175.84 1ckk h ASN 53 N -0.17 0.00 0.09 2.19 -0.73 -1.05 0.35 115.58 116.25 1ckk h ASN 53 Ca -0.13 0.00 -0.00 0.00 1.87 0.00 0.00 56.30 58.04 1ckk h ASN 53 Cb 1.56 0.00 0.00 0.00 0.27 0.00 0.00 38.32 40.15 1ckk h ASN 53 CO 0.15 0.00 -0.04 -0.33 -0.37 0.00 0.00 177.43 176.84 1ckk h GLU 54 N 0.00 -0.11 0.09 6.67 4.39 -1.66 -3.28 114.58 120.67 1ckk h GLU 54 Ca 0.48 0.01 -0.26 0.00 0.34 0.00 0.00 59.36 59.93 1ckk h GLU 54 Cb 2.58 0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 31.24 1ckk h GLU 54 CO -0.01 0.26 -1.20 0.28 -1.16 0.00 0.00 179.01 177.18 1ckk h VAL 55 N -0.51 1.52 -0.12 3.13 2.07 -0.67 -3.41 116.25 118.25 1ckk h VAL 55 Ca -0.01 -3.15 -0.02 0.00 0.82 0.00 0.00 66.70 64.34 1ckk h VAL 55 Cb 0.43 2.89 -0.01 0.00 -1.52 0.00 0.00 31.29 33.08 1ckk h VAL 55 CO 0.02 0.90 0.26 0.47 0.02 0.00 0.00 177.57 179.25 1ckk n ASP 56 N -3.46 0.80 0.03 0.57 8.00 0.71 -4.74 116.55 118.46 1ckk n ASP 56 Ca -0.07 -1.99 -0.01 0.00 0.71 0.00 0.00 54.79 53.43 1ckk n ASP 56 Cb 1.00 -1.49 -0.01 0.00 -0.02 0.00 0.00 41.12 40.60 1ckk n ASP 56 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ckk h ALA 57 N 11.50 -0.89 0.00 2.24 0.00 -1.84 -2.95 119.26 127.33 1ckk h ALA 57 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1ckk h ALA 57 Cb 1.01 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.83 1ckk h ALA 57 CO 1.04 -0.88 0.04 0.38 0.00 0.00 0.00 179.25 179.83 1ckk h ASP 58 N -0.10 0.00 -3.69 0.00 2.03 -1.94 -3.45 116.42 109.27 1ckk h ASP 58 Ca -0.01 0.00 -0.20 0.00 -0.73 0.00 0.00 57.03 56.09 1ckk h ASP 58 Cb 0.07 0.00 0.08 0.00 -0.83 0.00 0.00 39.33 38.65 1ckk h ASP 58 CO 0.01 0.00 -0.38 0.61 -1.03 0.00 0.00 179.24 178.46 1ckk n GLY 59 N -1.22 0.11 0.10 7.15 0.00 -1.12 -4.95 105.19 105.27 1ckk n GLY 59 Ca -0.02 -0.18 -0.11 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.35 0.76 0.00 1.61 6.94 -1.26 -4.98 115.26 116.97 1ckk n ASN 60 Ca -0.05 0.19 0.00 0.00 -0.02 0.00 0.00 54.58 54.70 1ckk n ASN 60 Cb 0.55 0.23 0.00 0.00 -2.36 0.00 0.00 39.78 38.20 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 1.73 1.95 3.60 4.83 0.00 -1.26 -5.13 105.19 110.92 1ckk n GLY 61 Ca -0.27 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.61 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 -1.95 0.00 0.06 2.61 -4.23 -1.26 -4.79 115.64 106.08 1ckk s THR 62 Ca 0.00 0.00 -0.27 0.00 -1.18 0.00 0.00 61.69 60.24 1ckk s THR 62 Cb 0.00 -1.00 -0.05 0.00 1.34 0.00 0.00 72.50 72.79 1ckk s THR 62 CO 0.00 0.00 0.86 -0.63 -0.54 0.00 0.00 174.62 174.31 1ckk s ILE 63 N -0.05 4.66 0.26 2.99 -1.09 -1.03 -4.76 121.20 122.18 1ckk s ILE 63 Ca -0.02 1.85 0.07 0.00 -2.23 0.00 0.00 60.65 60.31 1ckk s ILE 63 Cb -0.04 -4.22 -0.03 0.00 -1.58 0.00 0.00 42.46 36.59 1ckk s ILE 63 CO 0.02 0.32 0.21 -1.81 -1.23 0.00 0.00 174.94 172.45 1ckk s ASP 64 N 0.09 5.48 0.12 3.58 1.11 -1.26 -2.26 116.67 123.53 1ckk s ASP 64 Ca 0.43 -0.29 -0.21 0.00 0.18 0.00 0.00 52.55 52.67 1ckk s ASP 64 Cb -0.22 -1.35 -0.05 0.00 1.07 0.00 0.00 42.92 42.38 1ckk s ASP 64 CO 0.26 -0.08 1.70 0.15 1.18 0.00 0.00 175.17 178.39 1ckk h PHE 65 N 1.47 -0.14 -0.05 4.23 3.57 -1.98 -0.86 116.94 123.19 1ckk h PHE 65 Ca -0.48 0.01 -0.11 0.00 3.53 0.00 0.00 57.97 60.92 1ckk h PHE 65 Cb 1.24 0.08 -0.01 0.00 2.79 0.00 0.00 35.95 40.05 1ckk h PHE 65 CO 0.55 -0.10 -0.49 -1.00 -2.23 0.00 0.00 178.31 175.05 1ckk h PRO 66 N -0.04 0.12 -0.29 6.41 0.13 -1.97 -2.70 132.00 133.66 1ckk h PRO 66 Ca 0.08 -0.07 -0.05 0.00 -0.87 0.00 0.00 66.00 65.08 1ckk h PRO 66 Cb 0.15 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.27 1ckk h PRO 66 CO -0.17 0.59 -0.05 0.93 -0.23 0.00 0.00 178.00 179.06 1ckk h GLU 67 N 0.10 0.47 0.08 0.86 5.08 -1.71 -2.37 114.58 117.09 1ckk h GLU 67 Ca 0.00 -0.11 -0.00 0.00 -1.00 0.00 0.00 59.36 58.25 1ckk h GLU 67 Cb 0.90 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.09 1ckk h GLU 67 CO 0.07 0.54 -0.04 0.35 -1.00 0.00 0.00 179.01 178.93 1ckk h PHE 68 N 0.44 -0.10 -0.99 4.33 3.04 -0.96 -2.82 116.94 119.87 1ckk h PHE 68 Ca 0.09 -0.00 0.29 0.00 3.98 0.00 0.00 57.97 62.33 1ckk h PHE 68 Cb 0.38 0.03 -0.04 0.00 2.56 0.00 0.00 35.95 38.88 1ckk h PHE 68 CO 0.01 0.43 0.73 -0.07 -2.02 0.00 0.00 178.31 177.39 1ckk h LEU 69 N -0.88 0.00 -0.02 0.59 4.07 -1.44 -0.06 115.31 117.57 1ckk h LEU 69 Ca -0.01 0.00 -0.05 0.00 0.08 0.00 0.00 57.88 57.90 1ckk h LEU 69 Cb 0.58 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.32 1ckk h LEU 69 CO 0.02 0.00 -0.19 0.71 -1.08 0.00 0.00 178.44 177.90 1ckk h THR 70 N 0.00 1.52 -0.61 0.22 1.35 -1.41 -3.27 112.91 110.71 1ckk h THR 70 Ca 0.47 -1.80 0.12 0.00 -0.55 0.00 0.00 66.41 64.66 1ckk h THR 70 Cb 1.92 2.63 -0.10 0.00 -1.73 0.00 0.00 68.15 70.87 1ckk h THR 70 CO -0.00 0.49 0.07 0.24 -0.25 0.00 0.00 175.52 176.06 1ckk h MET 71 N -0.47 0.18 -1.21 4.72 2.86 -0.75 0.30 114.93 120.55 1ckk h MET 71 Ca -0.02 -0.01 0.35 0.00 -2.06 0.00 0.00 59.70 57.96 1ckk h MET 71 Cb 0.90 -0.04 -0.05 0.00 0.06 0.00 0.00 31.60 32.47 1ckk h MET 71 CO 0.04 0.12 1.16 1.98 1.06 0.00 0.00 176.91 181.26 1ckk h MET 72 N 0.18 0.00 0.00 1.72 -1.53 -1.50 0.57 114.93 114.37 1ckk h MET 72 Ca 0.32 0.00 -0.02 0.00 -3.44 0.00 0.00 59.70 56.56 1ckk h MET 72 Cb 0.52 0.00 -0.00 0.00 -0.55 0.00 0.00 31.60 31.56 1ckk h MET 72 CO -0.47 0.00 -1.65 0.00 0.14 0.00 0.00 176.91 174.93 1ckk n ALA 73 N -2.46 2.42 0.10 0.39 0.00 0.92 -4.36 120.51 117.51 1ckk n ALA 73 Ca 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 53.44 53.33 1ckk n ALA 73 Cb 1.53 -0.42 -0.02 0.00 0.00 0.00 0.00 19.45 20.54 1ckk n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ckk h ARG 74 N 0.00 0.00 -0.70 0.00 2.47 0.13 -3.27 114.38 113.02 1ckk h ARG 74 Ca -0.04 0.00 -0.15 0.00 -1.26 0.00 0.00 59.98 58.53 1ckk h ARG 74 Cb 0.75 0.00 -0.09 0.00 -1.65 0.00 0.00 29.97 28.98 1ckk h ARG 74 CO 0.00 0.53 0.19 1.17 0.56 0.00 0.00 179.97 182.42 1ckk n LYS 75 N -3.16 4.09 -0.10 0.04 3.00 0.02 -4.31 118.16 117.74 1ckk n LYS 75 Ca -0.01 -3.12 -0.09 0.00 -0.00 0.00 0.00 58.31 55.08 1ckk n LYS 75 Cb 0.79 -2.24 -0.16 0.00 0.00 0.00 0.00 35.03 33.43 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 0.07 0.74 -3.58 1.64 2.81 -1.23 -4.73 117.12 112.83 1ckk n MET 76 Ca 0.37 -0.01 -0.27 0.00 -1.81 0.00 0.00 57.70 55.98 1ckk n MET 76 Cb 1.34 -1.51 -0.10 0.00 -0.71 0.00 0.00 33.22 32.24 1ckk n MET 76 CO 0.00 0.00 0.00 1.17 1.51 0.00 0.00 175.97 178.65 1ckk n LYS 77 N -2.73 1.39 0.00 0.03 3.00 -1.26 -4.92 118.16 113.67 1ckk n LYS 77 Ca -0.32 -4.01 0.00 0.00 -0.00 0.00 0.00 58.31 53.98 1ckk n LYS 77 Cb 1.14 -1.98 0.00 0.00 0.00 0.00 0.00 35.03 34.18 1ckk n LYS 77 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 1ckk n ASP 78 N 1.91 0.00 0.06 3.14 9.92 -1.26 -5.09 116.55 125.22 1ckk n ASP 78 Ca 0.25 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.51 1ckk n ASP 78 Cb 0.42 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.90 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 -1.12 0.00 -2.72 -3.53 -2.24 -1.26 -5.00 114.28 98.40 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 -0.20 -0.02 0.00 -2.10 0.00 0.00 70.33 68.02 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 -3.19 6.72 -0.22 3.42 1.01 -1.26 -4.69 116.67 118.46 1ckk s ASP 80 Ca 0.00 -2.12 0.06 0.00 0.71 0.00 0.00 52.55 51.20 1ckk s ASP 80 Cb 0.00 -2.50 -0.20 0.00 1.01 0.00 0.00 42.92 41.22 1ckk s ASP 80 CO 0.00 -1.18 -0.04 -0.24 0.21 0.00 0.00 175.17 173.92 1ckk n SER 81 N 7.64 1.40 0.10 0.27 2.88 -1.26 -4.17 113.62 120.48 1ckk n SER 81 Ca 0.36 -0.04 -0.16 0.00 -1.33 0.00 0.00 58.87 57.70 1ckk n SER 81 Cb 0.48 -0.06 -0.12 0.00 -0.75 0.00 0.00 64.21 63.76 1ckk n SER 81 CO 0.00 0.00 0.00 -0.33 -1.23 0.00 0.00 175.04 173.48 1ckk h GLU 82 N 0.01 0.29 0.00 -1.46 4.39 -2.00 -3.08 114.58 112.73 1ckk h GLU 82 Ca -0.54 -0.46 0.00 0.00 0.34 0.00 0.00 59.36 58.70 1ckk h GLU 82 Cb 2.02 0.17 0.00 0.00 -0.10 0.00 0.00 28.75 30.83 1ckk h GLU 82 CO -0.03 1.20 0.00 -1.91 -1.16 0.00 0.00 179.01 177.11 1ckk n GLU 83 N -3.57 0.11 -0.05 2.33 2.13 -1.26 -2.31 120.64 118.03 1ckk n GLU 83 Ca -0.08 0.50 -0.14 0.00 0.66 0.00 0.00 57.16 58.10 1ckk n GLU 83 Cb 1.00 -1.78 -0.08 0.00 0.27 0.00 0.00 31.44 30.84 1ckk n GLU 83 CO 0.00 0.00 0.00 0.93 -0.41 0.00 0.00 177.13 177.65 1ckk h GLU 84 N 0.00 0.40 0.00 5.31 5.08 -1.70 -2.87 114.58 120.81 1ckk h GLU 84 Ca 0.00 -0.26 -0.03 0.00 -1.00 0.00 0.00 59.36 58.08 1ckk h GLU 84 Cb 0.13 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.40 1ckk h GLU 84 CO 0.00 0.85 -0.12 0.82 -1.00 0.00 0.00 179.01 179.56 1ckk h ILE 85 N 0.00 0.26 0.14 3.13 2.04 -1.61 -2.92 117.51 118.55 1ckk h ILE 85 Ca 0.01 -0.98 -0.01 0.00 1.00 0.00 0.00 64.86 64.88 1ckk h ILE 85 Cb 0.83 1.79 0.00 0.00 -0.74 0.00 0.00 36.82 38.70 1ckk h ILE 85 CO 0.06 0.12 -0.07 -0.09 0.00 0.00 0.00 178.15 178.16 1ckk h ARG 86 N 0.00 -0.19 -0.84 2.37 2.43 -1.48 -2.48 114.38 114.20 1ckk h ARG 86 Ca -0.00 0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.15 1ckk h ARG 86 Cb 0.78 0.04 -0.04 0.00 -0.42 0.00 0.00 29.97 30.33 1ckk h ARG 86 CO 0.02 0.26 0.40 1.05 -1.51 0.00 0.00 179.97 180.19 1ckk h GLU 87 N -0.78 1.20 -0.77 0.20 4.11 -1.55 -0.70 114.58 116.29 1ckk h GLU 87 Ca -0.02 -0.18 0.03 0.00 0.07 0.00 0.00 59.36 59.27 1ckk h GLU 87 Cb 0.54 -0.22 -0.04 0.00 0.50 0.00 0.00 28.75 29.53 1ckk h GLU 87 CO 0.03 0.93 0.51 0.00 0.07 0.00 0.00 179.01 180.54 1ckk h ALA 88 N 1.22 1.54 -0.39 1.06 0.00 -1.57 -0.62 119.26 120.49 1ckk h ALA 88 Ca 0.29 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.11 1ckk h ALA 88 Cb 0.12 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1ckk h ALA 88 CO -0.04 0.39 0.05 0.35 0.00 0.00 0.00 179.25 180.00 1ckk h PHE 89 N 0.95 0.71 -0.75 0.00 3.57 -0.81 -2.57 116.94 118.04 1ckk h PHE 89 Ca 0.30 -0.11 0.10 0.00 3.53 0.00 0.00 57.97 61.80 1ckk h PHE 89 Cb 0.04 -0.19 -0.07 0.00 2.79 0.00 0.00 35.95 38.51 1ckk h PHE 89 CO -0.00 0.71 0.39 -0.09 -2.23 0.00 0.00 178.31 177.09 1ckk h ARG 90 N 0.51 0.62 -0.43 1.11 1.12 0.26 0.30 114.38 117.87 1ckk h ARG 90 Ca 0.12 -0.04 0.08 0.00 -1.11 0.00 0.00 59.98 59.03 1ckk h ARG 90 Cb 0.40 -0.14 -0.07 0.00 -0.01 0.00 0.00 29.97 30.15 1ckk h ARG 90 CO 0.01 0.41 0.02 0.28 -3.11 0.00 0.00 179.97 177.58 1ckk h VAL 91 N 0.64 0.69 -0.33 0.20 2.07 -0.80 0.46 116.25 119.19 1ckk h VAL 91 Ca 0.37 -0.04 -0.09 0.00 0.82 0.00 0.00 66.70 67.76 1ckk h VAL 91 Cb 0.40 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 30.70 1ckk h VAL 91 CO -0.28 0.02 -0.17 -0.26 0.02 0.00 0.00 177.57 176.91 1ckk h PHE 92 N 0.13 0.66 -0.78 1.57 0.04 -0.84 -3.17 116.94 114.55 1ckk h PHE 92 Ca 0.21 -0.12 -0.72 0.00 2.80 0.00 0.00 57.97 60.14 1ckk h PHE 92 Cb 0.30 -0.17 -0.07 0.00 2.20 0.00 0.00 35.95 38.21 1ckk h PHE 92 CO -0.27 0.73 2.89 -3.47 -0.60 0.00 0.00 178.31 177.60 1ckk n ASP 93 N -4.16 8.29 -0.35 2.17 2.03 0.90 -4.29 116.55 121.15 1ckk n ASP 93 Ca 0.00 -2.96 0.06 0.00 0.52 0.00 0.00 54.79 52.42 1ckk n ASP 93 Cb 0.37 -1.43 0.13 0.00 -0.72 0.00 0.00 41.12 39.48 1ckk n ASP 93 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1ckk n LYS 94 N 2.33 -0.09 -0.09 -0.67 4.81 -1.18 0.19 118.16 123.46 1ckk n LYS 94 Ca 0.68 1.52 -0.04 0.00 -0.87 0.00 0.00 58.31 59.60 1ckk n LYS 94 Cb 0.24 -2.27 0.18 0.00 0.02 0.00 0.00 35.03 33.20 1ckk n LYS 94 CO 0.00 0.00 0.00 0.38 1.17 0.00 0.00 177.40 178.95 1ckk h ASP 95 N 0.00 0.71 -1.28 3.14 2.03 -1.88 -3.47 116.42 115.67 1ckk h ASP 95 Ca 0.47 -0.17 0.00 0.00 -0.73 0.00 0.00 57.03 56.59 1ckk h ASP 95 Cb 0.71 -0.19 0.00 0.00 -0.83 0.00 0.00 39.33 39.02 1ckk h ASP 95 CO -1.00 0.79 0.00 0.61 -1.03 0.00 0.00 179.24 178.61 1ckk n GLY 96 N -0.64 0.69 0.02 7.15 0.00 0.51 -4.99 105.19 107.93 1ckk n GLY 96 Ca 0.02 -0.47 0.09 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 0.12 0.05 0.00 1.61 6.94 -1.26 -4.97 115.26 117.75 1ckk n ASN 97 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 1ckk n ASN 97 Cb 0.41 1.92 0.00 0.00 -2.36 0.00 0.00 39.78 39.75 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 1.31 1.58 3.02 4.83 0.00 -1.26 -5.11 105.19 109.55 1ckk n GLY 98 Ca -0.06 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.08 -0.48 1.61 2.02 -1.26 -4.54 117.35 112.62 1ckk s TYR 99 Ca 0.00 0.19 -0.02 0.00 -0.37 0.00 0.00 57.07 56.87 1ckk s TYR 99 Cb 0.00 0.01 0.13 0.00 -0.40 0.00 0.00 41.96 41.70 1ckk s TYR 99 CO 0.00 -0.12 0.27 0.42 -1.57 0.00 0.00 175.55 174.55 1ckk s ILE 100 N -0.33 3.33 0.28 2.71 1.01 -0.49 -4.65 121.20 123.06 1ckk s ILE 100 Ca -0.04 -2.43 -0.08 0.00 0.00 0.00 0.00 60.65 58.10 1ckk s ILE 100 Cb -0.03 -3.25 -0.06 0.00 0.01 0.00 0.00 42.46 39.13 1ckk s ILE 100 CO 0.00 -0.75 0.58 -0.44 0.00 0.00 0.00 174.94 174.34 1ckk s SER 101 N 1.30 6.54 0.33 3.58 0.01 -1.26 -1.93 113.70 122.27 1ckk s SER 101 Ca 0.12 0.87 0.11 0.00 1.31 0.00 0.00 55.95 58.36 1ckk s SER 101 Cb -0.22 -2.21 0.97 0.00 0.21 0.00 0.00 66.02 64.77 1ckk s SER 101 CO -0.04 -0.17 1.68 0.00 0.41 0.00 0.00 173.24 175.13 1ckk h ALA 102 N 2.03 1.82 -0.39 1.44 0.00 -1.92 0.36 119.26 122.59 1ckk h ALA 102 Ca -0.47 0.17 0.05 0.00 0.00 0.00 0.00 54.91 54.65 1ckk h ALA 102 Cb 1.18 0.12 -0.04 0.00 0.00 0.00 0.00 17.79 19.05 1ckk h ALA 102 CO 0.67 -0.45 0.14 0.00 0.00 0.00 0.00 179.25 179.60 1ckk h ALA 103 N 1.80 0.45 0.35 0.00 0.00 -1.97 0.49 119.26 120.38 1ckk h ALA 103 Ca 0.68 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.62 1ckk h ALA 103 Cb 1.45 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.26 1ckk h ALA 103 CO -0.57 -0.25 -0.17 0.93 0.00 0.00 0.00 179.25 179.19 1ckk h GLU 104 N 0.30 -0.46 -0.06 0.00 5.08 -0.61 -1.16 114.58 117.67 1ckk h GLU 104 Ca 0.18 0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.59 1ckk h GLU 104 Cb 0.16 0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.51 1ckk h GLU 104 CO -0.18 -0.27 0.05 -0.07 -1.00 0.00 0.00 179.01 177.54 1ckk h LEU 105 N -0.53 0.00 -1.24 1.33 3.38 -1.00 0.32 115.31 117.57 1ckk h LEU 105 Ca -0.05 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 1ckk h LEU 105 Cb 0.40 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 1ckk h LEU 105 CO 0.08 0.00 -0.16 -0.09 0.09 0.00 0.00 178.44 178.36 1ckk h ARG 106 N 0.00 0.00 0.09 1.13 2.43 0.77 -1.56 114.38 117.24 1ckk h ARG 106 Ca 0.03 0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 59.07 1ckk h ARG 106 Cb 0.12 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 29.69 1ckk h ARG 106 CO -0.00 0.16 -0.55 0.45 -1.51 0.00 0.00 179.97 178.51 1ckk h HIS 107 N 0.00 0.38 0.00 2.20 3.86 0.81 -3.12 115.15 119.28 1ckk h HIS 107 Ca -0.00 -0.27 -0.01 0.00 -1.16 0.00 0.00 60.37 58.93 1ckk h HIS 107 Cb 0.66 -0.02 -0.00 0.00 1.06 0.00 0.00 27.41 29.11 1ckk h HIS 107 CO 0.00 1.21 -0.03 -0.24 0.86 0.00 0.00 177.93 179.73 1ckk h VAL 108 N -0.56 0.09 0.12 2.45 3.04 -1.28 -1.72 116.25 118.40 1ckk h VAL 108 Ca -0.10 -0.41 -0.01 0.00 -1.01 0.00 0.00 66.70 65.17 1ckk h VAL 108 Cb 1.43 1.37 0.00 0.00 -2.01 0.00 0.00 31.29 32.09 1ckk h VAL 108 CO 0.10 0.03 -0.06 -0.03 -1.01 0.00 0.00 177.57 176.60 1ckk h MET 109 N 0.00 -0.15 -0.18 4.17 -1.53 -1.28 -0.37 114.93 115.58 1ckk h MET 109 Ca -0.00 0.01 -0.14 0.00 -3.44 0.00 0.00 59.70 56.13 1ckk h MET 109 Cb 0.37 0.03 -0.01 0.00 -0.55 0.00 0.00 31.60 31.45 1ckk h MET 109 CO 0.00 0.25 -0.49 1.79 0.14 0.00 0.00 176.91 178.59 1ckk h THR 110 N -0.60 1.32 0.00 -0.77 1.35 -1.46 -0.59 112.91 112.17 1ckk h THR 110 Ca -0.02 -1.72 0.00 0.00 -0.55 0.00 0.00 66.41 64.13 1ckk h THR 110 Cb 0.47 1.72 0.00 0.00 -1.73 0.00 0.00 68.15 68.61 1ckk h THR 110 CO 0.03 0.53 0.00 0.59 -0.25 0.00 0.00 175.52 176.42 1ckk n ASN 111 N -3.98 0.41 -0.12 5.36 3.02 -0.66 -3.56 115.26 115.74 1ckk n ASN 111 Ca -0.02 0.57 -0.23 0.00 -0.03 0.00 0.00 54.58 54.87 1ckk n ASN 111 Cb 0.56 -0.67 -0.10 0.00 -0.61 0.00 0.00 39.78 38.97 1ckk n ASN 111 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1ckk n LEU 112 N -1.92 1.90 0.00 3.41 4.77 -0.15 -4.42 117.00 120.58 1ckk n LEU 112 Ca 0.04 0.40 0.00 0.00 -0.03 0.00 0.00 56.01 56.42 1ckk n LEU 112 Cb 0.28 -0.89 0.00 0.00 -2.33 0.00 0.00 43.42 40.49 1ckk n LEU 112 CO 0.22 0.31 0.00 0.61 -1.33 0.00 0.00 177.39 177.20 1ckk n GLY 113 N 1.37 -0.80 3.96 -0.72 0.00 -0.28 -5.01 105.19 103.72 1ckk n GLY 113 Ca -0.38 0.40 -0.22 0.00 0.00 0.00 0.00 46.02 45.81 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 3.42 -0.48 1.61 2.56 -1.17 -4.82 118.70 119.82 1ckk s GLU 114 Ca 0.00 -0.55 0.04 0.00 0.00 0.00 0.00 54.97 54.46 1ckk s GLU 114 Cb 0.00 -2.75 0.16 0.00 2.00 0.00 0.00 34.13 33.54 1ckk s GLU 114 CO 0.00 0.22 0.36 0.21 -0.56 0.00 0.00 175.26 175.49 1ckk s LYS 115 N -4.20 1.30 0.44 4.30 2.20 -1.26 -3.22 119.74 119.31 1ckk s LYS 115 Ca 0.39 -2.34 -0.16 0.00 -0.36 0.00 0.00 55.97 53.50 1ckk s LYS 115 Cb -0.09 -2.00 -0.13 0.00 -1.51 0.00 0.00 37.83 34.10 1ckk s LYS 115 CO 0.33 -1.33 -0.12 1.28 -0.36 0.00 0.00 175.35 175.16 1ckk n LEU 116 N 2.79 -3.21 0.00 5.43 4.32 -1.26 -4.93 117.00 120.15 1ckk n LEU 116 Ca 0.24 0.56 0.00 0.00 -0.02 0.00 0.00 56.01 56.79 1ckk n LEU 116 Cb 0.42 -0.73 0.00 0.00 -1.62 0.00 0.00 43.42 41.49 1ckk n LEU 116 CO 0.15 -4.16 0.00 0.41 -1.22 0.00 0.00 177.39 172.57 1ckk n THR 117 N -1.32 0.00 -0.12 -5.08 -1.04 -1.26 -4.76 114.28 100.70 1ckk n THR 117 Ca 0.07 0.00 -0.21 0.00 -2.04 0.00 0.00 64.05 61.86 1ckk n THR 117 Cb 0.41 0.00 -0.10 0.00 -1.82 0.00 0.00 70.33 68.82 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 1.98 -0.19 8.00 -0.08 -1.26 -3.85 116.55 121.15 1ckk n ASP 118 Ca 0.00 0.08 -0.09 0.00 -1.51 0.00 0.00 54.79 53.28 1ckk n ASP 118 Cb 0.00 -0.55 0.01 0.00 2.34 0.00 0.00 41.12 42.93 1ckk n ASP 118 CO 0.00 0.00 0.00 1.05 0.12 0.00 0.00 177.20 178.37 1ckk h GLU 119 N -0.44 0.87 -0.74 -0.67 4.11 -1.99 -0.76 114.58 114.96 1ckk h GLU 119 Ca -0.58 -0.22 -0.04 0.00 0.07 0.00 0.00 59.36 58.58 1ckk h GLU 119 Cb 1.69 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 30.80 1ckk h GLU 119 CO -0.23 0.84 0.29 0.93 0.07 0.00 0.00 179.01 180.91 1ckk h GLU 120 N 0.76 1.12 -0.32 1.06 4.39 -1.93 -0.03 114.58 119.62 1ckk h GLU 120 Ca 0.17 -0.21 -0.03 0.00 0.34 0.00 0.00 59.36 59.62 1ckk h GLU 120 Cb 0.37 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 28.83 1ckk h GLU 120 CO 0.01 0.92 0.07 0.28 -1.16 0.00 0.00 179.01 179.12 1ckk h VAL 121 N 1.07 1.23 -0.44 3.13 2.07 -1.60 0.24 116.25 121.96 1ckk h VAL 121 Ca 0.25 -0.78 -0.05 0.00 0.82 0.00 0.00 66.70 66.94 1ckk h VAL 121 Cb 0.22 1.12 -0.02 0.00 -1.52 0.00 0.00 31.29 31.09 1ckk h VAL 121 CO -0.02 0.26 0.08 0.44 0.02 0.00 0.00 177.57 178.35 1ckk h ASP 122 N 0.36 0.62 0.16 0.57 5.19 -0.87 -2.65 116.42 119.80 1ckk h ASP 122 Ca 0.10 -0.10 -0.01 0.00 -0.62 0.00 0.00 57.03 56.40 1ckk h ASP 122 Cb 0.32 -0.16 0.00 0.00 0.18 0.00 0.00 39.33 39.67 1ckk h ASP 122 CO 0.00 0.63 -0.08 -0.33 -3.12 0.00 0.00 179.24 176.35 1ckk h GLU 123 N 0.64 -0.21 -0.96 3.56 5.08 -0.67 -0.76 114.58 121.27 1ckk h GLU 123 Ca 0.14 0.01 0.31 0.00 -1.00 0.00 0.00 59.36 58.82 1ckk h GLU 123 Cb 0.28 0.05 -0.17 0.00 0.50 0.00 0.00 28.75 29.41 1ckk h GLU 123 CO 0.00 0.21 0.29 1.98 -1.00 0.00 0.00 179.01 180.50 1ckk h MET 124 N -0.86 0.11 0.18 2.33 4.05 -0.44 0.60 114.93 120.89 1ckk h MET 124 Ca -0.02 -0.01 -0.01 0.00 -0.28 0.00 0.00 59.70 59.38 1ckk h MET 124 Cb 0.52 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.30 1ckk h MET 124 CO 0.04 0.07 -0.09 0.82 0.23 0.00 0.00 176.91 177.98 1ckk h ILE 125 N 0.11 0.00 -0.41 1.77 1.08 -1.48 -3.15 117.51 115.43 1ckk h ILE 125 Ca 0.67 -0.79 0.08 0.00 -0.39 0.00 0.00 64.86 64.42 1ckk h ILE 125 Cb 1.52 0.00 -0.09 0.00 -3.07 0.00 0.00 36.82 35.18 1ckk h ILE 125 CO -0.76 0.00 -0.35 -0.09 -0.69 0.00 0.00 178.15 176.26 1ckk h ARG 126 N -1.04 -0.26 -0.12 2.37 1.12 -0.25 0.76 114.38 116.96 1ckk h ARG 126 Ca -0.02 0.02 0.03 0.00 -1.11 0.00 0.00 59.98 58.90 1ckk h ARG 126 Cb 0.19 0.06 -0.00 0.00 -0.01 0.00 0.00 29.97 30.20 1ckk h ARG 126 CO 0.04 -0.17 0.40 0.93 -3.11 0.00 0.00 179.97 178.06 1ckk h GLU 127 N -0.27 0.00 0.04 0.20 5.08 0.03 -0.05 114.58 119.62 1ckk h GLU 127 Ca 0.17 0.00 -0.34 0.00 -1.00 0.00 0.00 59.36 58.18 1ckk h GLU 127 Cb 0.55 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.76 1ckk h GLU 127 CO -0.55 0.00 -2.03 0.00 -1.00 0.00 0.00 179.01 175.42 1ckk n ALA 128 N -1.99 1.28 -0.85 3.43 0.00 0.24 -4.54 120.51 118.07 1ckk n ALA 128 Ca 0.01 -0.85 -0.34 0.00 0.00 0.00 0.00 53.44 52.26 1ckk n ALA 128 Cb 0.48 -0.57 -0.05 0.00 0.00 0.00 0.00 19.45 19.31 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 -3.18 2.74 -0.31 0.00 8.00 0.45 -4.66 116.55 119.59 1ckk n ASP 129 Ca -0.29 -2.50 0.15 0.00 0.71 0.00 0.00 54.79 52.86 1ckk n ASP 129 Cb 1.06 -0.97 0.33 0.00 -0.02 0.00 0.00 41.12 41.52 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 4.23 0.38 0.00 0.53 5.03 -1.80 0.83 117.51 126.71 1ckk h ILE 130 Ca 0.38 -0.11 -0.11 0.00 -0.12 0.00 0.00 64.86 64.91 1ckk h ILE 130 Cb 0.48 0.04 -0.02 0.00 -3.03 0.00 0.00 36.82 34.29 1ckk h ILE 130 CO 1.75 0.06 -0.51 -2.24 -0.68 0.00 0.00 178.15 176.53 1ckk h ASP 131 N 0.32 0.00 -3.11 1.72 2.03 -1.94 -3.49 116.42 111.95 1ckk h ASP 131 Ca 0.59 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.89 1ckk h ASP 131 Cb 1.20 0.00 -0.00 0.00 -0.83 0.00 0.00 39.33 39.69 1ckk h ASP 131 CO -0.59 0.51 -0.07 0.61 -1.03 0.00 0.00 179.24 178.67 1ckk n GLY 132 N 0.04 -2.99 0.00 7.15 0.00 0.29 -5.05 105.19 104.62 1ckk n GLY 132 Ca -0.01 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.77 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 0.07 0.00 0.00 1.61 5.75 -1.26 -5.04 116.55 117.68 1ckk n ASP 133 Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.77 1ckk n ASP 133 Cb 0.02 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.11 1ckk n ASP 133 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1ckk n GLY 134 N 0.67 1.29 3.56 6.12 0.00 -1.26 -5.11 105.19 110.46 1ckk n GLY 134 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 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 0.00 0.76 -0.31 1.61 -2.07 -1.26 -4.66 119.66 113.73 1ckk s GLN 135 Ca 0.00 0.20 -0.10 0.00 -1.82 0.00 0.00 55.36 53.64 1ckk s GLN 135 Cb 0.00 0.36 -0.02 0.00 -1.09 0.00 0.00 33.01 32.26 1ckk s GLN 135 CO 0.00 -0.23 0.17 0.08 -1.32 0.00 0.00 175.29 173.98 1ckk s VAL 136 N -1.11 4.78 0.00 3.63 1.01 -0.81 -4.78 120.40 123.12 1ckk s VAL 136 Ca -0.05 -0.30 0.00 0.00 0.00 0.00 0.00 61.98 61.63 1ckk s VAL 136 Cb -0.00 -3.41 0.00 0.00 0.00 0.00 0.00 36.38 32.97 1ckk s VAL 136 CO 0.05 0.09 0.00 -0.46 0.00 0.00 0.00 175.10 174.78 1ckk n ASN 137 N 5.01 0.00 0.08 3.32 6.94 -1.26 -1.39 115.26 127.96 1ckk n ASN 137 Ca -0.14 0.00 -0.05 0.00 -0.02 0.00 0.00 54.58 54.38 1ckk n ASN 137 Cb 0.50 0.00 -0.02 0.00 -2.36 0.00 0.00 39.78 37.89 1ckk n ASN 137 CO 0.00 0.00 0.00 0.22 -1.03 0.00 0.00 177.26 176.45 1ckk h TYR 138 N 0.00 -0.28 -0.77 -2.53 3.20 -1.99 -2.45 116.97 112.15 1ckk h TYR 138 Ca 0.00 -0.01 0.10 0.00 3.14 0.00 0.00 58.73 61.97 1ckk h TYR 138 Cb 0.00 0.09 -0.12 0.00 1.54 0.00 0.00 36.73 38.24 1ckk h TYR 138 CO 0.00 -0.18 -0.46 1.49 -1.64 0.00 0.00 178.16 177.37 1ckk h GLU 139 N -1.02 -0.12 0.20 1.82 4.81 -1.98 -0.00 114.58 118.28 1ckk h GLU 139 Ca -0.03 0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.22 1ckk h GLU 139 Cb 0.23 0.03 -0.03 0.00 0.63 0.00 0.00 28.75 29.61 1ckk h GLU 139 CO 0.05 -0.08 -0.32 0.93 -0.73 0.00 0.00 179.01 178.86 1ckk h GLU 140 N -0.13 -0.57 -1.30 1.92 5.08 -1.95 1.52 114.58 119.16 1ckk h GLU 140 Ca 0.21 0.04 0.38 0.00 -1.00 0.00 0.00 59.36 58.99 1ckk h GLU 140 Cb 0.54 0.13 -0.05 0.00 0.50 0.00 0.00 28.75 29.87 1ckk h GLU 140 CO -0.82 -0.38 1.03 0.35 -1.00 0.00 0.00 179.01 178.19 1ckk h PHE 141 N -0.59 0.00 0.00 4.33 3.57 -0.55 0.94 116.94 124.64 1ckk h PHE 141 Ca 0.01 0.00 -0.15 0.00 3.53 0.00 0.00 57.97 61.37 1ckk h PHE 141 Cb 0.58 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 39.29 1ckk h PHE 141 CO -0.25 0.00 -2.06 0.28 -2.23 0.00 0.00 178.31 174.05 1ckk n VAL 142 N -3.92 0.61 0.18 1.41 0.31 0.18 -4.01 118.33 113.09 1ckk n VAL 142 Ca 0.28 -0.65 0.10 0.00 -0.01 0.00 0.00 64.34 64.07 1ckk n VAL 142 Cb 1.44 -0.23 0.62 0.00 -0.91 0.00 0.00 33.84 34.76 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 0.07 -0.00 5.55 4.15 0.99 0.96 115.11 126.83 1ckk h GLN 143 Ca -0.21 -0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.21 1ckk h GLN 143 Cb 1.49 -0.02 0.00 0.00 0.21 0.00 0.00 27.48 29.17 1ckk h GLN 143 CO 0.01 0.05 -0.57 -1.33 -1.93 0.00 0.00 178.83 175.06 1ckk n MET 144 N -4.50 0.08 -0.00 1.69 2.81 -0.97 -4.33 117.12 111.89 1ckk n MET 144 Ca 0.00 -0.05 -0.00 0.00 -1.81 0.00 0.00 57.70 55.84 1ckk n MET 144 Cb 0.18 -1.50 -0.00 0.00 -0.71 0.00 0.00 33.22 31.19 1ckk n MET 144 CO 0.00 0.00 0.00 -1.33 1.51 0.00 0.00 175.97 176.15 1ckk n MET 145 N -1.42 0.01 -2.77 0.03 2.81 0.15 -4.96 117.12 110.97 1ckk n MET 145 Ca 0.06 0.04 -0.09 0.00 -1.81 0.00 0.00 57.70 55.89 1ckk n MET 145 Cb 0.34 -0.56 0.08 0.00 -0.71 0.00 0.00 33.22 32.37 1ckk n MET 145 CO 0.00 0.00 0.00 -2.37 1.51 0.00 0.00 175.97 175.11 1ckk n THR 146 N -2.51 0.03 -1.33 2.03 5.66 -0.13 -4.97 114.28 113.06 1ckk n THR 146 Ca -0.00 -1.93 -0.33 0.00 -3.05 0.00 0.00 64.05 58.74 1ckk n THR 146 Cb 0.01 1.12 0.09 0.00 -1.55 0.00 0.00 70.33 70.01 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 0.07 6.21 -0.09 1.79 0.00 -0.85 -4.95 120.51 122.69 1ckk n ALA 147 Ca 0.06 -3.40 0.00 0.00 0.00 0.00 0.00 53.44 50.10 1ckk n ALA 147 Cb 0.74 -1.70 0.00 0.00 0.00 0.00 0.00 19.45 18.49 1ckk n ALA 147 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13