#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 0.47 -4.25 0.00 -0.08 -1.26 -4.95 116.55 106.47 1ckk n ASP 2 Ca 0.00 -2.11 -0.44 0.00 -1.51 0.00 0.00 54.79 50.72 1ckk n ASP 2 Cb 0.00 -0.22 0.00 0.00 2.34 0.00 0.00 41.12 43.24 1ckk n ASP 2 CO 0.00 0.00 0.00 1.67 0.12 0.00 0.00 177.20 178.99 1ckk n GLN 3 N -0.27 3.77 0.00 -0.67 0.00 -1.26 -5.02 117.38 113.93 1ckk n GLN 3 Ca 0.03 -4.41 0.00 0.00 -0.00 0.00 0.00 57.00 52.62 1ckk n GLN 3 Cb 0.66 -2.59 0.00 0.00 0.00 0.00 0.00 30.24 28.31 1ckk n GLN 3 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.06 178.34 1ckk n LEU 4 N 2.60 0.00 -0.10 1.69 4.77 -1.26 -5.00 117.00 119.70 1ckk n LEU 4 Ca 0.26 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 56.27 1ckk n LEU 4 Cb 0.38 0.00 0.05 0.00 -2.33 0.00 0.00 43.42 41.52 1ckk n LEU 4 CO 0.56 -0.27 0.53 1.07 -1.33 0.00 0.00 177.39 177.95 1ckk n THR 5 N -0.90 1.22 -0.05 -5.08 5.66 -1.26 -4.68 114.28 109.19 1ckk n THR 5 Ca 0.00 -1.29 -0.16 0.00 -3.05 0.00 0.00 64.05 59.55 1ckk n THR 5 Cb 0.00 0.32 -0.06 0.00 -1.55 0.00 0.00 70.33 69.05 1ckk n THR 5 CO 0.00 0.00 0.00 -0.08 -3.05 0.00 0.00 175.07 171.94 1ckk h GLU 6 N 0.25 0.83 0.00 1.09 4.22 -1.99 -3.22 114.58 115.76 1ckk h GLU 6 Ca 0.00 -0.59 0.00 0.00 0.08 0.00 0.00 59.36 58.85 1ckk h GLU 6 Cb 0.65 0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.00 1ckk h GLU 6 CO 0.01 1.22 0.00 0.39 -2.18 0.00 0.00 179.01 178.44 1ckk n GLU 7 N -3.99 0.00 -0.23 1.92 1.02 -1.26 0.14 120.64 118.24 1ckk n GLU 7 Ca -0.06 0.96 -0.00 0.00 -0.02 0.00 0.00 57.16 58.04 1ckk n GLU 7 Cb 0.68 -1.50 0.07 0.00 -0.02 0.00 0.00 31.44 30.67 1ckk n GLU 7 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 1ckk h GLN 8 N 0.00 -0.00 -0.95 3.49 4.20 -1.93 1.04 115.11 120.96 1ckk h GLN 8 Ca 0.00 0.00 0.15 0.00 0.06 0.00 0.00 58.65 58.86 1ckk h GLN 8 Cb 0.00 0.00 -0.08 0.00 0.30 0.00 0.00 27.48 27.70 1ckk h GLN 8 CO 0.00 -0.00 0.60 0.82 -0.67 0.00 0.00 178.83 179.58 1ckk h ILE 9 N -0.00 0.83 -0.58 2.54 2.04 -0.79 0.11 117.51 121.66 1ckk h ILE 9 Ca 0.32 -0.27 0.11 0.00 1.00 0.00 0.00 64.86 66.02 1ckk h ILE 9 Cb 0.49 -0.02 -0.08 0.00 -0.74 0.00 0.00 36.82 36.47 1ckk h ILE 9 CO -0.69 0.14 0.12 0.00 0.00 0.00 0.00 178.15 177.72 1ckk h ALA 10 N 1.59 0.68 -0.04 1.87 0.00 0.97 0.39 119.26 124.72 1ckk h ALA 10 Ca 0.49 0.13 0.04 0.00 0.00 0.00 0.00 54.91 55.56 1ckk h ALA 10 Cb 0.70 0.18 -0.05 0.00 0.00 0.00 0.00 17.79 18.62 1ckk h ALA 10 CO -0.25 -0.31 -0.25 1.49 0.00 0.00 0.00 179.25 179.93 1ckk h GLU 11 N 0.25 -0.35 -0.99 0.00 4.81 -0.39 0.28 114.58 118.19 1ckk h GLU 11 Ca 0.30 0.02 0.10 0.00 -0.13 0.00 0.00 59.36 59.66 1ckk h GLU 11 Cb 0.45 0.08 -0.08 0.00 0.63 0.00 0.00 28.75 29.83 1ckk h GLU 11 CO -0.39 -0.24 0.62 0.74 -0.73 0.00 0.00 179.01 179.01 1ckk h PHE 12 N -0.37 1.14 -0.97 0.92 0.04 -0.87 0.16 116.94 116.99 1ckk h PHE 12 Ca 0.07 0.03 0.02 0.00 2.80 0.00 0.00 57.97 60.90 1ckk h PHE 12 Cb 0.47 -0.36 -0.05 0.00 2.20 0.00 0.00 35.95 38.21 1ckk h PHE 12 CO -0.31 0.50 0.64 -0.22 -0.60 0.00 0.00 178.31 178.32 1ckk h LYS 13 N 1.04 1.24 -0.27 1.51 3.11 0.18 -1.73 116.57 121.66 1ckk h LYS 13 Ca 0.47 -0.07 0.06 0.00 -2.81 0.00 0.00 60.65 58.29 1ckk h LYS 13 Cb 0.37 -0.28 -0.08 0.00 -1.00 0.00 0.00 32.23 31.24 1ckk h LYS 13 CO -0.23 0.82 -0.34 1.49 -2.81 0.00 0.00 179.45 178.38 1ckk h GLU 14 N 1.28 -0.32 0.21 1.90 4.81 0.24 0.54 114.58 123.24 1ckk h GLU 14 Ca 0.37 0.02 0.01 0.00 -0.13 0.00 0.00 59.36 59.63 1ckk h GLU 14 Cb -0.09 0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.33 1ckk h GLU 14 CO -0.10 -0.22 -0.33 0.00 -0.73 0.00 0.00 179.01 177.63 1ckk h ALA 15 N 0.54 -0.63 -0.75 2.92 0.00 -1.16 1.27 119.26 121.45 1ckk h ALA 15 Ca 0.13 -0.08 0.22 0.00 0.00 0.00 0.00 54.91 55.18 1ckk h ALA 15 Cb 0.55 0.52 -0.03 0.00 0.00 0.00 0.00 17.79 18.83 1ckk h ALA 15 CO -0.45 -0.90 0.71 0.35 0.00 0.00 0.00 179.25 178.95 1ckk h PHE 16 N -0.62 0.00 0.10 0.00 3.57 -0.38 0.59 116.94 120.20 1ckk h PHE 16 Ca 0.01 0.00 -0.33 0.00 3.53 0.00 0.00 57.97 61.18 1ckk h PHE 16 Cb 0.61 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.33 1ckk h PHE 16 CO -0.25 0.00 -1.76 0.77 -2.23 0.00 0.00 178.31 174.84 1ckk h SER 17 N 0.00 0.33 -1.11 0.41 0.02 0.40 -3.26 113.55 110.34 1ckk h SER 17 Ca 0.35 -0.60 0.31 0.00 -0.84 0.00 0.00 61.79 61.01 1ckk h SER 17 Cb 1.77 -0.11 -0.08 0.00 0.14 0.00 0.00 62.40 64.12 1ckk h SER 17 CO -0.00 1.53 0.74 0.25 -1.14 0.00 0.00 176.83 178.20 1ckk h LEU 18 N 0.06 0.30 0.00 5.07 6.46 0.71 0.75 115.31 128.65 1ckk h LEU 18 Ca -0.33 0.07 -0.19 0.00 -0.12 0.00 0.00 57.88 57.31 1ckk h LEU 18 Cb 2.03 0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 41.95 1ckk h LEU 18 CO 0.12 0.03 -1.00 -0.26 -0.62 0.00 0.00 178.44 176.71 1ckk h PHE 19 N 0.25 0.00 -1.89 1.25 0.04 -1.58 -3.39 116.94 111.61 1ckk h PHE 19 Ca 0.61 0.00 -0.72 0.00 2.80 0.00 0.00 57.97 60.67 1ckk h PHE 19 Cb 1.83 0.00 -0.15 0.00 2.20 0.00 0.00 35.95 39.83 1ckk h PHE 19 CO -0.00 0.87 1.48 0.34 -0.60 0.00 0.00 178.31 180.39 1ckk s ASP 20 N -6.53 6.96 0.12 2.17 2.15 0.26 -4.57 116.67 117.22 1ckk s ASP 20 Ca 0.01 -2.73 -0.30 0.00 0.43 0.00 0.00 52.55 49.96 1ckk s ASP 20 Cb 0.09 -2.44 -0.09 0.00 -0.30 0.00 0.00 42.92 40.18 1ckk s ASP 20 CO 0.80 -0.89 1.59 0.11 -0.17 0.00 0.00 175.17 176.62 1ckk h LYS 21 N 7.51 -0.58 -0.90 4.34 1.79 -1.77 -2.00 116.57 124.96 1ckk h LYS 21 Ca 0.32 0.04 0.02 0.00 -2.18 0.00 0.00 60.65 58.86 1ckk h LYS 21 Cb 0.89 0.13 -0.05 0.00 -1.58 0.00 0.00 32.23 31.62 1ckk h LYS 21 CO 1.28 -0.39 0.59 0.38 -1.08 0.00 0.00 179.45 180.23 1ckk h ASP 22 N -0.60 0.99 -1.40 0.86 3.04 -1.93 -3.47 116.42 113.91 1ckk h ASP 22 Ca 0.03 -0.01 0.00 0.00 -3.24 0.00 0.00 57.03 53.81 1ckk h ASP 22 Cb 0.65 -0.23 0.00 0.00 -1.04 0.00 0.00 39.33 38.71 1ckk h ASP 22 CO -0.26 0.69 0.00 0.61 -2.04 0.00 0.00 179.24 178.24 1ckk n GLY 23 N -1.34 0.81 0.40 7.15 0.00 -0.75 -5.01 105.19 106.44 1ckk n GLY 23 Ca 0.11 -0.48 0.04 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.70 2.60 -0.38 1.61 5.75 -1.26 -4.94 116.55 119.22 1ckk n ASP 24 Ca 0.00 -2.04 -0.05 0.00 -0.01 0.00 0.00 54.79 52.69 1ckk n ASP 24 Cb 0.25 -0.16 -0.02 0.00 -1.03 0.00 0.00 41.12 40.17 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 0.08 0.71 2.72 6.12 0.00 -1.26 -4.97 105.19 108.59 1ckk n GLY 25 Ca 0.08 -0.31 -0.20 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.96 -0.18 -0.39 2.61 -4.23 -1.24 -4.12 115.64 106.13 1ckk s THR 26 Ca 0.00 0.21 -0.20 0.00 -1.18 0.00 0.00 61.69 60.52 1ckk s THR 26 Cb 0.00 -0.35 0.01 0.00 1.34 0.00 0.00 72.50 73.50 1ckk s THR 26 CO 0.00 0.02 0.59 -0.63 -0.54 0.00 0.00 174.62 174.07 1ckk s ILE 27 N 2.22 4.91 0.00 2.99 1.01 -0.48 -4.78 121.20 127.07 1ckk s ILE 27 Ca 0.04 0.31 0.00 0.00 0.00 0.00 0.00 60.65 61.00 1ckk s ILE 27 Cb -0.13 -4.09 0.00 0.00 0.01 0.00 0.00 42.46 38.25 1ckk s ILE 27 CO -0.06 -0.39 0.00 0.35 0.00 0.00 0.00 174.94 174.84 1ckk n THR 28 N 5.63 0.00 -0.04 2.92 -2.24 -1.26 -2.43 114.28 116.86 1ckk n THR 28 Ca -0.03 0.00 -0.21 0.00 -2.27 0.00 0.00 64.05 61.54 1ckk n THR 28 Cb 0.48 -1.60 -0.13 0.00 -2.10 0.00 0.00 70.33 66.99 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 -0.25 0.87 0.00 4.28 1.35 -1.97 -3.34 112.91 113.85 1ckk h THR 29 Ca 0.00 -2.29 -0.07 0.00 -0.55 0.00 0.00 66.41 63.50 1ckk h THR 29 Cb 0.00 2.45 -0.01 0.00 -1.73 0.00 0.00 68.15 68.86 1ckk h THR 29 CO 0.00 0.60 -0.34 0.07 -0.25 0.00 0.00 175.52 175.59 1ckk h LYS 30 N -0.50 0.00 -0.43 4.72 2.10 -1.99 -2.81 116.57 117.65 1ckk h LYS 30 Ca -0.35 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.27 1ckk h LYS 30 Cb 1.63 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 32.94 1ckk h LYS 30 CO -0.05 0.34 0.18 0.93 -2.00 0.00 0.00 179.45 178.85 1ckk h GLU 31 N 0.00 0.64 -0.10 0.07 5.08 -1.90 -1.28 114.58 117.09 1ckk h GLU 31 Ca -0.00 -0.11 -0.02 0.00 -1.00 0.00 0.00 59.36 58.22 1ckk h GLU 31 Cb 0.84 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.99 1ckk h GLU 31 CO 0.04 0.59 -0.02 1.25 -1.00 0.00 0.00 179.01 179.87 1ckk h LEU 32 N 0.55 0.19 -0.73 1.33 5.85 -1.66 -2.09 115.31 118.75 1ckk h LEU 32 Ca 0.14 -0.37 0.15 0.00 0.84 0.00 0.00 57.88 58.64 1ckk h LEU 32 Cb 0.18 -0.05 -0.10 0.00 0.37 0.00 0.00 40.66 41.06 1ckk h LEU 32 CO -0.01 0.51 0.25 1.23 -0.34 0.00 0.00 178.44 180.08 1ckk h GLY 33 N -0.13 1.08 0.95 3.75 0.00 -1.36 0.14 103.07 107.50 1ckk h GLY 33 Ca 0.03 -0.10 -0.03 0.00 0.00 0.00 0.00 47.33 47.22 1ckk h GLY 33 CO 0.01 -0.13 -0.33 -0.84 0.00 0.00 0.00 176.54 175.25 1ckk h THR 34 N 0.37 0.30 -0.98 4.70 2.02 -1.07 -1.30 112.91 116.95 1ckk h THR 34 Ca 0.41 -0.08 0.20 0.00 0.77 0.00 0.00 66.41 67.71 1ckk h THR 34 Cb 0.64 0.32 -0.11 0.00 -1.74 0.00 0.00 68.15 67.27 1ckk h THR 34 CO -0.44 0.01 0.57 0.58 0.37 0.00 0.00 175.52 176.62 1ckk h VAL 35 N -0.98 0.65 -0.23 3.16 2.07 -0.63 0.81 116.25 121.09 1ckk h VAL 35 Ca -0.09 -0.23 -0.00 0.00 0.82 0.00 0.00 66.70 67.19 1ckk h VAL 35 Cb 0.72 -0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.39 1ckk h VAL 35 CO 0.15 0.12 0.14 0.24 0.02 0.00 0.00 177.57 178.25 1ckk h MET 36 N 0.68 0.32 -1.04 1.57 2.86 -0.35 -1.70 114.93 117.27 1ckk h MET 36 Ca 0.58 -0.03 0.28 0.00 -2.06 0.00 0.00 59.70 58.47 1ckk h MET 36 Cb 0.96 -0.07 -0.12 0.00 0.06 0.00 0.00 31.60 32.44 1ckk h MET 36 CO -0.41 0.25 0.64 0.00 1.06 0.00 0.00 176.91 178.45 1ckk h ARG 37 N 0.29 0.43 -0.39 1.72 2.47 0.33 0.16 114.38 119.39 1ckk h ARG 37 Ca 0.08 -0.03 -0.02 0.00 -1.26 0.00 0.00 59.98 58.76 1ckk h ARG 37 Cb 0.02 -0.10 -0.02 0.00 -1.65 0.00 0.00 29.97 28.22 1ckk h ARG 37 CO -0.02 0.28 0.16 0.77 0.56 0.00 0.00 179.97 181.73 1ckk h SER 38 N 0.44 0.53 -0.57 7.04 0.02 -0.98 -2.66 113.55 117.36 1ckk h SER 38 Ca 0.65 -0.16 0.06 0.00 -0.84 0.00 0.00 61.79 61.50 1ckk h SER 38 Cb 1.49 -0.14 -0.03 0.00 0.14 0.00 0.00 62.40 63.86 1ckk h SER 38 CO -0.41 0.54 0.38 -0.07 -1.14 0.00 0.00 176.83 176.12 1ckk h LEU 39 N 0.48 0.48 0.00 5.07 3.38 -0.53 -3.42 115.31 120.77 1ckk h LEU 39 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1ckk h LEU 39 Cb 0.17 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.82 1ckk h LEU 39 CO -0.01 0.32 0.00 0.61 0.09 0.00 0.00 178.44 179.44 1ckk n GLY 40 N -1.49 0.51 2.16 0.83 0.00 -1.00 -4.95 105.19 101.25 1ckk n GLY 40 Ca 0.08 -0.77 -0.05 0.00 0.00 0.00 0.00 46.02 45.28 1ckk n GLY 40 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ckk n GLN 41 N 0.00 0.63 -3.72 1.61 10.64 -1.25 -5.05 117.38 120.25 1ckk n GLN 41 Ca 0.00 -1.24 -0.30 0.00 -1.83 0.00 0.00 57.00 53.64 1ckk n GLN 41 Cb 0.00 1.55 -0.14 0.00 -0.86 0.00 0.00 30.24 30.79 1ckk n GLN 41 CO 0.00 0.00 0.00 1.21 -1.83 0.00 0.00 177.06 176.44 1ckk s ASN 42 N -2.20 3.83 -0.09 2.61 3.84 -1.26 -4.42 114.94 117.24 1ckk s ASN 42 Ca 0.09 -2.11 -0.30 0.00 0.21 0.00 0.00 52.86 50.76 1ckk s ASN 42 Cb -0.03 -0.93 -0.03 0.00 -0.55 0.00 0.00 41.25 39.71 1ckk s ASN 42 CO 0.06 -0.34 1.22 -2.16 -2.79 0.00 0.00 177.10 173.09 1ckk s PRO 43 N 1.03 4.31 0.49 0.43 0.04 -1.26 -5.03 135.00 135.00 1ckk s PRO 43 Ca 0.14 1.67 0.03 0.00 0.04 0.00 0.00 61.00 62.87 1ckk s PRO 43 Cb -0.21 -3.63 0.02 0.00 0.04 0.00 0.00 34.50 30.72 1ckk s PRO 43 CO -0.12 -0.54 0.69 0.99 0.04 0.00 0.00 177.00 178.07 1ckk s THR 44 N 2.64 3.11 0.09 1.26 2.01 -1.26 -4.92 115.64 118.57 1ckk s THR 44 Ca 0.55 -0.71 -0.31 0.00 0.31 0.00 0.00 61.69 61.53 1ckk s THR 44 Cb -0.24 -3.13 -0.15 0.00 0.01 0.00 0.00 72.50 68.99 1ckk s THR 44 CO 0.19 -0.08 1.62 -0.08 -0.69 0.00 0.00 174.62 175.58 1ckk h GLU 45 N 0.30 -0.74 -0.20 4.92 4.81 -2.00 -1.03 114.58 120.64 1ckk h GLU 45 Ca -0.43 0.05 0.05 0.00 -0.13 0.00 0.00 59.36 58.91 1ckk h GLU 45 Cb 1.28 0.17 -0.07 0.00 0.63 0.00 0.00 28.75 30.76 1ckk h GLU 45 CO 0.52 -0.49 -0.34 0.00 -0.73 0.00 0.00 179.01 177.96 1ckk h ALA 46 N -0.33 -0.36 -0.27 2.92 0.00 -1.99 -1.81 119.26 117.41 1ckk h ALA 46 Ca -0.04 0.04 0.07 0.00 0.00 0.00 0.00 54.91 54.97 1ckk h ALA 46 Cb 0.66 0.67 -0.07 0.00 0.00 0.00 0.00 17.79 19.04 1ckk h ALA 46 CO 0.00 -0.80 -0.23 0.93 0.00 0.00 0.00 179.25 179.15 1ckk h GLU 47 N -0.37 -0.21 -0.19 0.00 4.39 -1.91 0.17 114.58 116.45 1ckk h GLU 47 Ca 0.11 0.01 0.03 0.00 0.34 0.00 0.00 59.36 59.85 1ckk h GLU 47 Cb 0.56 0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 29.21 1ckk h GLU 47 CO -0.41 -0.14 -0.32 -0.07 -1.16 0.00 0.00 179.01 176.91 1ckk h LEU 48 N -0.22 -1.05 -1.52 1.33 3.38 -0.38 1.08 115.31 117.92 1ckk h LEU 48 Ca 0.15 0.13 0.13 0.00 0.09 0.00 0.00 57.88 58.39 1ckk h LEU 48 Cb 0.45 0.42 -0.05 0.00 0.09 0.00 0.00 40.66 41.57 1ckk h LEU 48 CO -0.40 -0.25 0.50 -0.61 0.09 0.00 0.00 178.44 177.77 1ckk h GLN 49 N -0.26 0.47 -0.11 1.13 5.75 -1.02 0.33 115.11 121.40 1ckk h GLN 49 Ca 0.03 -0.03 -0.15 0.00 -0.15 0.00 0.00 58.65 58.36 1ckk h GLN 49 Cb 0.36 -0.11 -0.01 0.00 1.07 0.00 0.00 27.48 28.79 1ckk h GLN 49 CO -0.32 0.31 -0.58 0.22 -2.65 0.00 0.00 178.83 175.82 1ckk h ASP 50 N 0.49 0.39 0.62 -0.69 3.58 0.22 -0.50 116.42 120.52 1ckk h ASP 50 Ca 0.37 -0.21 -0.28 0.00 0.42 0.00 0.00 57.03 57.33 1ckk h ASP 50 Cb 0.74 -0.11 -0.00 0.00 1.72 0.00 0.00 39.33 41.67 1ckk h ASP 50 CO -0.13 0.88 -1.30 0.24 -2.88 0.00 0.00 179.24 176.06 1ckk h MET 51 N 0.26 0.24 -0.06 0.28 2.86 0.31 -3.13 114.93 115.69 1ckk h MET 51 Ca -0.00 -0.41 -0.21 0.00 -2.06 0.00 0.00 59.70 57.02 1ckk h MET 51 Cb 1.09 0.15 0.00 0.00 0.06 0.00 0.00 31.60 32.90 1ckk h MET 51 CO 0.10 1.16 -0.84 0.82 1.06 0.00 0.00 176.91 179.21 1ckk h ILE 52 N 0.06 1.36 0.00 -1.22 1.08 -0.43 -3.02 117.51 115.34 1ckk h ILE 52 Ca -0.15 -2.23 -0.00 0.00 -0.39 0.00 0.00 64.86 62.09 1ckk h ILE 52 Cb 1.97 2.22 -0.00 0.00 -3.07 0.00 0.00 36.82 37.93 1ckk h ILE 52 CO 0.19 0.68 -0.02 0.78 -0.69 0.00 0.00 178.15 179.09 1ckk h ASN 53 N 0.32 0.00 -0.18 1.72 -0.26 -1.17 -1.25 115.58 114.75 1ckk h ASN 53 Ca -0.06 0.00 -0.15 0.00 -0.56 0.00 0.00 56.30 55.53 1ckk h ASN 53 Cb 1.45 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 38.72 1ckk h ASN 53 CO 0.15 0.02 -0.46 -0.08 -1.06 0.00 0.00 177.43 176.00 1ckk h GLU 54 N 0.00 0.63 0.00 0.81 4.57 -1.47 -3.35 114.58 115.77 1ckk h GLU 54 Ca -0.00 -0.44 -0.08 0.00 -1.18 0.00 0.00 59.36 57.66 1ckk h GLU 54 Cb 0.41 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 29.06 1ckk h GLU 54 CO 0.00 1.06 -0.46 0.28 -1.18 0.00 0.00 179.01 178.71 1ckk h VAL 55 N 0.30 1.31 -0.04 0.32 2.07 -1.57 -3.43 116.25 115.22 1ckk h VAL 55 Ca -0.01 -2.15 -0.34 0.00 0.82 0.00 0.00 66.70 65.03 1ckk h VAL 55 Cb 1.08 2.64 -0.11 0.00 -1.52 0.00 0.00 31.29 33.38 1ckk h VAL 55 CO 0.10 0.44 1.85 -0.67 0.02 0.00 0.00 177.57 179.32 1ckk n ASP 56 N -4.56 -1.10 0.08 0.57 2.03 -0.49 -4.68 116.55 108.40 1ckk n ASP 56 Ca -0.17 -0.59 -0.18 0.00 0.52 0.00 0.00 54.79 54.37 1ckk n ASP 56 Cb 0.51 -0.65 -0.14 0.00 -0.72 0.00 0.00 41.12 40.12 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 11.24 0.19 -0.04 -1.67 0.00 -1.87 -3.37 119.26 123.75 1ckk h ALA 57 Ca 0.03 -1.06 -0.04 0.00 0.00 0.00 0.00 54.91 53.85 1ckk h ALA 57 Cb 1.13 0.25 0.00 0.00 0.00 0.00 0.00 17.79 19.17 1ckk h ALA 57 CO 1.56 1.06 -0.11 0.38 0.00 0.00 0.00 179.25 182.14 1ckk h ASP 58 N 0.08 0.17 0.00 0.00 2.03 -1.98 -3.48 116.42 113.24 1ckk h ASP 58 Ca -0.24 -0.60 0.00 0.00 -0.73 0.00 0.00 57.03 55.46 1ckk h ASP 58 Cb 2.03 -0.05 0.00 0.00 -0.83 0.00 0.00 39.33 40.48 1ckk h ASP 58 CO 0.18 0.74 0.00 0.61 -1.03 0.00 0.00 179.24 179.74 1ckk n GLY 59 N 0.54 1.41 0.13 7.15 0.00 -1.26 -5.06 105.19 108.11 1ckk n GLY 59 Ca -0.08 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.69 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 -5.02 115.26 119.50 1ckk n ASN 60 Ca 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 54.58 54.74 1ckk n ASN 60 Cb 0.00 -0.70 0.00 0.00 -2.36 0.00 0.00 39.78 36.72 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 1.65 1.63 3.05 4.83 0.00 -1.26 -5.12 105.19 109.97 1ckk n GLY 61 Ca -0.49 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.41 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 -2.00 0.01 0.19 2.61 -4.23 -1.26 -4.64 115.64 106.32 1ckk s THR 62 Ca 0.00 -0.10 -0.22 0.00 -1.18 0.00 0.00 61.69 60.19 1ckk s THR 62 Cb 0.00 -0.26 -0.08 0.00 1.34 0.00 0.00 72.50 73.50 1ckk s THR 62 CO 0.00 -0.06 0.74 -0.63 -0.54 0.00 0.00 174.62 174.13 1ckk s ILE 63 N -0.13 4.49 0.29 2.99 -1.09 -1.02 -4.73 121.20 122.01 1ckk s ILE 63 Ca -0.02 1.46 0.00 0.00 -2.23 0.00 0.00 60.65 59.87 1ckk s ILE 63 Cb -0.02 -3.98 -0.00 0.00 -1.58 0.00 0.00 42.46 36.88 1ckk s ILE 63 CO 0.00 0.37 0.01 -0.67 -1.23 0.00 0.00 174.94 173.43 1ckk n ASP 64 N 1.16 2.54 -0.08 3.58 2.03 -1.26 -1.38 116.55 123.14 1ckk n ASP 64 Ca -0.04 -2.31 -0.11 0.00 0.52 0.00 0.00 54.79 52.85 1ckk n ASP 64 Cb 0.50 0.28 -0.04 0.00 -0.72 0.00 0.00 41.12 41.14 1ckk n ASP 64 CO 0.00 0.00 0.00 0.15 -1.92 0.00 0.00 177.20 175.43 1ckk h PHE 65 N 1.20 0.48 -0.41 -0.67 3.57 -1.97 -2.72 116.94 116.40 1ckk h PHE 65 Ca -0.24 -0.08 -0.14 0.00 3.53 0.00 0.00 57.97 61.05 1ckk h PHE 65 Cb 0.75 -0.13 -0.01 0.00 2.79 0.00 0.00 35.95 39.35 1ckk h PHE 65 CO 0.00 0.59 -0.28 -1.00 -2.23 0.00 0.00 178.31 175.39 1ckk h PRO 66 N 0.22 0.88 -0.05 6.41 0.13 -1.96 -2.59 132.00 135.05 1ckk h PRO 66 Ca 0.07 -0.40 -0.01 0.00 -0.87 0.00 0.00 66.00 64.80 1ckk h PRO 66 Cb 0.39 -0.02 -0.00 0.00 0.13 0.00 0.00 31.00 31.50 1ckk h PRO 66 CO 0.01 1.05 -0.00 0.93 -0.23 0.00 0.00 178.00 179.76 1ckk h GLU 67 N 0.75 0.06 -0.15 0.86 5.08 -1.95 -2.18 114.58 117.04 1ckk h GLU 67 Ca 0.09 -0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.38 1ckk h GLU 67 Cb 0.84 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.07 1ckk h GLU 67 CO 0.07 0.07 -0.16 0.35 -1.00 0.00 0.00 179.01 178.34 1ckk h PHE 68 N 0.06 0.45 -0.10 4.33 3.57 -1.14 -1.42 116.94 122.69 1ckk h PHE 68 Ca 0.02 -0.14 0.04 0.00 3.53 0.00 0.00 57.97 61.42 1ckk h PHE 68 Cb 0.05 -0.09 -0.05 0.00 2.79 0.00 0.00 35.95 38.64 1ckk h PHE 68 CO 0.00 0.77 -0.21 -0.07 -2.23 0.00 0.00 178.31 176.57 1ckk h LEU 69 N 0.01 -0.65 0.46 0.59 -0.00 -1.16 -1.02 115.31 113.53 1ckk h LEU 69 Ca 0.02 0.10 -0.02 0.00 -0.00 0.00 0.00 57.88 57.99 1ckk h LEU 69 Cb 0.70 0.29 0.00 0.00 -0.00 0.00 0.00 40.66 41.65 1ckk h LEU 69 CO 0.04 -0.27 -0.22 0.71 -0.00 0.00 0.00 178.44 178.70 1ckk h THR 70 N -0.29 0.00 -1.30 0.22 1.35 -1.53 -3.07 112.91 108.29 1ckk h THR 70 Ca 0.09 -0.19 0.46 0.00 -0.55 0.00 0.00 66.41 66.21 1ckk h THR 70 Cb 0.42 0.00 -0.15 0.00 -1.73 0.00 0.00 68.15 66.69 1ckk h THR 70 CO -0.26 0.00 0.81 -0.03 -0.25 0.00 0.00 175.52 175.79 1ckk h MET 71 N -0.81 0.02 0.00 4.72 1.85 -1.25 2.19 114.93 121.66 1ckk h MET 71 Ca -0.06 -0.00 0.00 0.00 -0.61 0.00 0.00 59.70 59.03 1ckk h MET 71 Cb 0.47 -0.01 0.00 0.00 0.43 0.00 0.00 31.60 32.50 1ckk h MET 71 CO 0.10 0.02 0.00 -0.12 -0.40 0.00 0.00 176.91 176.51 1ckk n MET 72 N -4.83 0.07 0.00 0.39 0.00 -0.39 -2.21 117.12 110.14 1ckk n MET 72 Ca 0.39 0.52 0.00 0.00 0.00 0.00 0.00 57.70 58.61 1ckk n MET 72 Cb 1.49 -1.70 0.00 0.00 0.00 0.00 0.00 33.22 33.01 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 -1.62 1.10 -0.02 -5.12 0.00 0.73 -4.70 120.51 110.87 1ckk n ALA 73 Ca -0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 1ckk n ALA 73 Cb 0.05 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.36 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 -0.55 0.66 0.09 0.00 3.00 -0.29 -3.78 116.66 115.78 1ckk n ARG 74 Ca 0.00 -0.02 0.12 0.00 -0.00 0.00 0.00 57.85 57.96 1ckk n ARG 74 Cb 0.00 -1.61 0.24 0.00 0.00 0.00 0.00 32.46 31.09 1ckk n ARG 74 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.63 177.41 1ckk h LYS 75 N 0.00 0.00 -0.00 -0.14 1.63 -1.69 -3.28 116.57 113.08 1ckk h LYS 75 Ca -0.22 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.58 1ckk h LYS 75 Cb 1.54 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 33.17 1ckk h LYS 75 CO 0.02 0.00 -0.89 -1.33 -3.45 0.00 0.00 179.45 173.81 1ckk n MET 76 N -2.27 0.18 -2.31 1.90 2.81 -1.26 -4.41 117.12 111.76 1ckk n MET 76 Ca 0.04 -0.14 -0.33 0.00 -1.81 0.00 0.00 57.70 55.45 1ckk n MET 76 Cb 0.45 -1.50 0.01 0.00 -0.71 0.00 0.00 33.22 31.48 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 -1.29 3.31 -3.09 0.03 4.76 -1.24 -4.30 118.16 116.34 1ckk n LYS 77 Ca 0.05 -4.16 0.05 0.00 -2.87 0.00 0.00 58.31 51.38 1ckk n LYS 77 Cb 0.35 -2.28 0.00 0.00 -1.84 0.00 0.00 35.03 31.27 1ckk n LYS 77 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 1ckk s ASP 78 N -2.37 -0.10 -1.52 4.39 2.15 -1.26 -4.94 116.67 113.01 1ckk s ASP 78 Ca 0.49 0.00 0.00 0.00 0.43 0.00 0.00 52.55 53.47 1ckk s ASP 78 Cb 0.39 0.95 0.00 0.00 -0.30 0.00 0.00 42.92 43.95 1ckk s ASP 78 CO -0.27 -0.02 0.00 0.41 -0.17 0.00 0.00 175.17 175.12 1ckk n THR 79 N 4.84 -0.37 -2.84 1.71 -1.04 -1.26 -4.88 114.28 110.43 1ckk n THR 79 Ca 0.10 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 62.00 1ckk n THR 79 Cb 0.59 -2.00 0.06 0.00 -1.82 0.00 0.00 70.33 67.16 1ckk n THR 79 CO 0.00 0.00 0.00 -0.67 -0.64 0.00 0.00 175.07 173.76 1ckk n ASP 80 N -0.79 -1.58 -0.06 8.00 2.03 -1.26 -4.93 116.55 117.96 1ckk n ASP 80 Ca -0.17 -3.53 -0.02 0.00 0.52 0.00 0.00 54.79 51.58 1ckk n ASP 80 Cb 0.58 1.32 -0.01 0.00 -0.72 0.00 0.00 41.12 42.29 1ckk n ASP 80 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 1ckk h SER 81 N 3.00 0.00 0.00 1.67 0.02 -1.90 -3.38 113.55 112.95 1ckk h SER 81 Ca -0.05 -0.04 -0.21 0.00 -0.84 0.00 0.00 61.79 60.65 1ckk h SER 81 Cb 1.07 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.57 1ckk h SER 81 CO 0.22 0.62 -2.20 1.21 -1.14 0.00 0.00 176.83 175.54 1ckk n GLU 82 N -4.71 0.70 -0.26 3.45 0.00 -1.26 -4.38 120.64 114.18 1ckk n GLU 82 Ca -0.03 -0.09 0.01 0.00 0.00 0.00 0.00 57.16 57.05 1ckk n GLU 82 Cb 0.11 -1.51 0.14 0.00 0.00 0.00 0.00 31.44 30.18 1ckk n GLU 82 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.13 178.62 1ckk h GLU 83 N 0.00 0.66 -0.70 5.31 4.81 -1.92 -1.66 114.58 121.08 1ckk h GLU 83 Ca -0.31 -0.04 0.14 0.00 -0.13 0.00 0.00 59.36 59.03 1ckk h GLU 83 Cb 1.69 -0.15 -0.13 0.00 0.63 0.00 0.00 28.75 30.78 1ckk h GLU 83 CO 0.02 0.44 -0.19 1.49 -0.73 0.00 0.00 179.01 180.04 1ckk h GLU 84 N 0.68 -0.01 -0.28 1.92 4.57 -1.77 0.31 114.58 120.01 1ckk h GLU 84 Ca 0.35 0.00 -0.17 0.00 -1.18 0.00 0.00 59.36 58.37 1ckk h GLU 84 Cb 0.33 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 28.91 1ckk h GLU 84 CO -0.24 -0.01 -0.50 0.82 -1.18 0.00 0.00 179.01 177.90 1ckk h ILE 85 N -0.01 1.29 -0.17 2.32 2.04 -1.65 -2.76 117.51 118.57 1ckk h ILE 85 Ca 0.34 -1.70 0.03 0.00 1.00 0.00 0.00 64.86 64.53 1ckk h ILE 85 Cb 0.52 1.60 -0.01 0.00 -0.74 0.00 0.00 36.82 38.19 1ckk h ILE 85 CO -0.73 0.55 0.12 -0.09 0.00 0.00 0.00 178.15 178.00 1ckk h ARG 86 N 0.61 0.08 0.16 2.37 2.43 0.16 -0.96 114.38 119.23 1ckk h ARG 86 Ca 0.03 -0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.18 1ckk h ARG 86 Cb 1.08 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.61 1ckk h ARG 86 CO 0.11 0.05 -0.08 0.93 -1.51 0.00 0.00 179.97 179.47 1ckk h GLU 87 N 0.08 -0.21 -0.54 0.20 4.39 -0.26 -2.16 114.58 116.08 1ckk h GLU 87 Ca 0.08 0.01 0.16 0.00 0.34 0.00 0.00 59.36 59.95 1ckk h GLU 87 Cb 0.21 0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.88 1ckk h GLU 87 CO -0.01 0.19 0.40 0.00 -1.16 0.00 0.00 179.01 178.43 1ckk h ALA 88 N -0.45 2.49 -0.11 3.43 0.00 -1.26 0.42 119.26 123.78 1ckk h ALA 88 Ca -0.02 -0.02 -0.16 0.00 0.00 0.00 0.00 54.91 54.71 1ckk h ALA 88 Cb 0.49 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1ckk h ALA 88 CO 0.04 -0.68 -0.60 0.35 0.00 0.00 0.00 179.25 178.36 1ckk h PHE 89 N 0.00 0.50 0.00 0.00 3.04 -1.13 -2.57 116.94 116.78 1ckk h PHE 89 Ca 0.26 -0.19 -0.03 0.00 3.98 0.00 0.00 57.97 61.99 1ckk h PHE 89 Cb 1.05 -0.09 -0.00 0.00 2.56 0.00 0.00 35.95 39.47 1ckk h PHE 89 CO 0.00 0.89 -0.14 -0.09 -2.02 0.00 0.00 178.31 176.95 1ckk h ARG 90 N 0.29 0.00 -0.02 1.11 1.12 0.51 -1.65 114.38 115.74 1ckk h ARG 90 Ca -0.01 0.00 -0.16 0.00 -1.11 0.00 0.00 59.98 58.71 1ckk h ARG 90 Cb 1.13 0.00 0.01 0.00 -0.01 0.00 0.00 29.97 31.10 1ckk h ARG 90 CO 0.10 0.14 -0.59 0.28 -3.11 0.00 0.00 179.97 176.79 1ckk h VAL 91 N 0.00 1.41 -0.33 0.20 2.07 -1.04 -3.27 116.25 115.28 1ckk h VAL 91 Ca -0.00 -2.03 -0.10 0.00 0.82 0.00 0.00 66.70 65.39 1ckk h VAL 91 Cb 0.30 2.50 -0.02 0.00 -1.52 0.00 0.00 31.29 32.56 1ckk h VAL 91 CO 0.02 0.59 -0.19 -0.26 0.02 0.00 0.00 177.57 177.75 1ckk h PHE 92 N -0.04 0.70 0.00 1.57 0.04 -1.21 -3.25 116.94 114.74 1ckk h PHE 92 Ca -0.07 -0.14 -0.27 0.00 2.80 0.00 0.00 57.97 60.29 1ckk h PHE 92 Cb 1.29 -0.17 -0.02 0.00 2.20 0.00 0.00 35.95 39.25 1ckk h PHE 92 CO 0.14 0.78 1.30 -3.47 -0.60 0.00 0.00 178.31 176.46 1ckk n ASP 93 N -4.14 4.58 -0.33 2.17 2.03 -0.65 -4.64 116.55 115.57 1ckk n ASP 93 Ca 0.00 -2.26 0.13 0.00 0.52 0.00 0.00 54.79 53.18 1ckk n ASP 93 Cb 0.39 -1.07 0.27 0.00 -0.72 0.00 0.00 41.12 39.99 1ckk n ASP 93 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 1ckk h LYS 94 N 4.94 0.04 0.00 -0.67 1.63 -1.77 0.34 116.57 121.07 1ckk h LYS 94 Ca 0.34 -0.00 -0.19 0.00 -0.85 0.00 0.00 60.65 59.95 1ckk h LYS 94 Cb 0.63 -0.01 -0.03 0.00 -0.60 0.00 0.00 32.23 32.22 1ckk h LYS 94 CO 0.88 0.02 -1.31 0.38 -3.45 0.00 0.00 179.45 175.98 1ckk h ASP 95 N 0.04 0.00 -2.63 4.20 2.03 -1.93 -3.49 116.42 114.64 1ckk h ASP 95 Ca 0.57 0.00 -0.08 0.00 -0.73 0.00 0.00 57.03 56.79 1ckk h ASP 95 Cb 1.14 0.00 0.04 0.00 -0.83 0.00 0.00 39.33 39.67 1ckk h ASP 95 CO -0.87 0.68 -0.17 0.61 -1.03 0.00 0.00 179.24 178.46 1ckk n GLY 96 N 1.40 0.35 0.07 7.15 0.00 0.12 -4.96 105.19 109.32 1ckk n GLY 96 Ca -0.09 -0.38 0.06 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.99 0.48 0.00 1.61 6.94 -1.26 -4.96 115.26 117.08 1ckk n ASN 97 Ca -0.05 0.20 0.00 0.00 -0.02 0.00 0.00 54.58 54.71 1ckk n ASN 97 Cb 0.53 0.96 0.00 0.00 -2.36 0.00 0.00 39.78 38.91 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 1.41 3.27 4.83 0.00 -1.26 -5.10 105.19 109.65 1ckk n GLY 98 Ca -0.07 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.45 0.08 1.61 2.02 -1.26 -4.59 117.35 112.76 1ckk s TYR 99 Ca 0.00 1.07 0.01 0.00 -0.37 0.00 0.00 57.07 57.79 1ckk s TYR 99 Cb 0.00 0.16 -0.04 0.00 -0.40 0.00 0.00 41.96 41.69 1ckk s TYR 99 CO 0.00 -0.23 0.18 0.42 -1.57 0.00 0.00 175.55 174.35 1ckk s ILE 100 N 0.47 5.11 0.02 2.71 1.01 0.56 -4.89 121.20 126.20 1ckk s ILE 100 Ca -0.02 -0.55 0.01 0.00 0.00 0.00 0.00 60.65 60.08 1ckk s ILE 100 Cb -0.04 -3.51 -0.02 0.00 0.01 0.00 0.00 42.46 38.91 1ckk s ILE 100 CO -0.02 0.10 -0.04 -0.55 0.00 0.00 0.00 174.94 174.43 1ckk s SER 101 N -2.58 0.40 0.56 3.58 0.15 -1.26 -1.85 113.70 112.70 1ckk s SER 101 Ca 0.33 -0.36 0.40 0.00 0.70 0.00 0.00 55.95 57.01 1ckk s SER 101 Cb -0.12 0.04 1.54 0.00 -1.71 0.00 0.00 66.02 65.77 1ckk s SER 101 CO 0.26 -0.17 1.68 0.00 1.20 0.00 0.00 173.24 176.21 1ckk h ALA 102 N 5.08 3.28 -0.30 5.45 0.00 -1.92 0.72 119.26 131.57 1ckk h ALA 102 Ca -0.31 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.49 1ckk h ALA 102 Cb 1.21 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 1ckk h ALA 102 CO 0.44 -1.77 -0.05 0.00 0.00 0.00 0.00 179.25 177.88 1ckk h ALA 103 N 1.17 0.40 -0.44 0.00 0.00 -1.98 0.22 119.26 118.64 1ckk h ALA 103 Ca 0.65 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 55.28 1ckk h ALA 103 Cb 2.76 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 20.42 1ckk h ALA 103 CO -0.01 0.20 0.23 0.93 0.00 0.00 0.00 179.25 180.61 1ckk h GLU 104 N 0.33 0.63 -0.50 0.00 5.08 0.11 -2.04 114.58 118.17 1ckk h GLU 104 Ca 0.08 -0.08 -0.09 0.00 -1.00 0.00 0.00 59.36 58.27 1ckk h GLU 104 Cb 0.52 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.63 1ckk h GLU 104 CO 0.02 0.51 -0.05 -0.07 -1.00 0.00 0.00 179.01 178.43 1ckk h LEU 105 N 0.58 0.86 -1.42 1.33 3.38 -1.33 -2.13 115.31 116.58 1ckk h LEU 105 Ca 0.16 -0.24 0.11 0.00 0.09 0.00 0.00 57.88 57.99 1ckk h LEU 105 Cb 0.07 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 40.54 1ckk h LEU 105 CO -0.02 0.95 0.51 -0.09 0.09 0.00 0.00 178.44 179.88 1ckk h ARG 106 N 0.81 0.61 -0.07 1.13 9.65 0.02 0.13 114.38 126.65 1ckk h ARG 106 Ca 0.14 -0.04 -0.04 0.00 -1.10 0.00 0.00 59.98 58.94 1ckk h ARG 106 Cb 0.55 -0.14 -0.00 0.00 -1.39 0.00 0.00 29.97 28.99 1ckk h ARG 106 CO 0.03 0.40 -0.13 0.45 2.80 0.00 0.00 179.97 183.53 1ckk h HIS 107 N 0.62 0.27 0.00 2.20 3.86 -0.76 -2.75 115.15 118.60 1ckk h HIS 107 Ca 0.36 -0.09 -0.00 0.00 -1.16 0.00 0.00 60.37 59.48 1ckk h HIS 107 Cb 0.56 -0.05 -0.00 0.00 1.06 0.00 0.00 27.41 28.98 1ckk h HIS 107 CO -0.00 0.71 -0.01 -0.24 0.86 0.00 0.00 177.93 179.25 1ckk h VAL 108 N -0.25 0.36 0.35 2.45 3.04 -0.72 -0.90 116.25 120.59 1ckk h VAL 108 Ca 0.01 -0.05 -0.02 0.00 -1.01 0.00 0.00 66.70 65.63 1ckk h VAL 108 Cb 0.69 1.03 0.00 0.00 -2.01 0.00 0.00 31.29 31.01 1ckk h VAL 108 CO 0.03 0.01 -0.17 0.24 -1.01 0.00 0.00 177.57 176.67 1ckk h MET 109 N 0.00 -0.46 -0.33 4.17 2.07 -0.50 -0.13 114.93 119.75 1ckk h MET 109 Ca -0.00 0.03 0.09 0.00 -2.07 0.00 0.00 59.70 57.75 1ckk h MET 109 Cb 0.03 0.10 -0.01 0.00 -1.87 0.00 0.00 31.60 29.85 1ckk h MET 109 CO 0.00 -0.31 0.24 1.15 1.07 0.00 0.00 176.91 179.06 1ckk h THR 110 N -0.78 0.86 0.00 2.22 2.02 -1.15 0.55 112.91 116.63 1ckk h THR 110 Ca -0.05 -0.01 0.00 0.00 0.77 0.00 0.00 66.41 67.12 1ckk h THR 110 Cb 0.37 0.81 0.00 0.00 -1.74 0.00 0.00 68.15 67.58 1ckk h THR 110 CO 0.08 0.01 0.00 0.78 0.37 0.00 0.00 175.52 176.76 1ckk h ASN 111 N 0.04 0.00 0.01 4.18 -0.26 -1.10 -3.30 115.58 115.15 1ckk h ASN 111 Ca 0.16 0.00 -0.37 0.00 -0.56 0.00 0.00 56.30 55.53 1ckk h ASN 111 Cb 0.57 0.00 -0.05 0.00 -1.06 0.00 0.00 38.32 37.78 1ckk h ASN 111 CO -0.01 0.00 -2.03 0.18 -1.06 0.00 0.00 177.43 174.51 1ckk n LEU 112 N -2.74 2.09 0.00 1.61 4.77 0.17 -3.31 117.00 119.58 1ckk n LEU 112 Ca 0.03 0.31 0.00 0.00 -0.03 0.00 0.00 56.01 56.32 1ckk n LEU 112 Cb 0.37 -0.91 0.00 0.00 -2.33 0.00 0.00 43.42 40.55 1ckk n LEU 112 CO 0.28 0.53 0.00 0.61 -1.33 0.00 0.00 177.39 177.48 1ckk n GLY 113 N 1.49 0.39 3.53 -0.72 0.00 0.17 -5.04 105.19 105.01 1ckk n GLY 113 Ca -0.44 -0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.33 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 1.81 -0.43 1.61 2.12 -1.12 -4.90 118.70 117.79 1ckk s GLU 114 Ca 0.00 -2.03 0.06 0.00 0.36 0.00 0.00 54.97 53.36 1ckk s GLU 114 Cb 0.00 -1.14 0.21 0.00 0.26 0.00 0.00 34.13 33.45 1ckk s GLU 114 CO 0.00 -0.18 0.51 0.36 -0.54 0.00 0.00 175.26 175.41 1ckk n LYS 115 N -0.84 0.47 -0.81 4.30 2.85 -1.26 -1.77 118.16 121.10 1ckk n LYS 115 Ca -0.05 -2.87 -0.27 0.00 -1.05 0.00 0.00 58.31 54.07 1ckk n LYS 115 Cb 0.67 -1.47 0.02 0.00 -0.65 0.00 0.00 35.03 33.60 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 2.26 -3.84 0.00 -5.58 4.32 -1.26 -4.92 117.00 107.99 1ckk n LEU 116 Ca 0.23 0.26 0.00 0.00 -0.02 0.00 0.00 56.01 56.48 1ckk n LEU 116 Cb 0.52 -0.59 0.00 0.00 -1.62 0.00 0.00 43.42 41.74 1ckk n LEU 116 CO 0.09 -4.14 0.00 0.41 -1.22 0.00 0.00 177.39 172.53 1ckk n THR 117 N -1.58 0.00 -0.05 -5.08 -1.04 -1.26 -4.85 114.28 100.42 1ckk n THR 117 Ca 0.01 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 61.91 1ckk n THR 117 Cb 0.39 0.00 -0.04 0.00 -1.82 0.00 0.00 70.33 68.86 1ckk n THR 117 CO 0.00 0.00 0.00 -0.90 -0.64 0.00 0.00 175.07 173.53 1ckk n ASP 118 N 0.00 1.21 -0.21 8.00 5.75 -1.26 -4.12 116.55 125.92 1ckk n ASP 118 Ca 0.00 0.20 -0.03 0.00 -0.01 0.00 0.00 54.79 54.95 1ckk n ASP 118 Cb 0.00 -0.47 0.08 0.00 -1.03 0.00 0.00 41.12 39.70 1ckk n ASP 118 CO 0.00 0.00 0.00 1.05 -0.11 0.00 0.00 177.20 178.14 1ckk h GLU 119 N -0.51 0.64 -0.60 0.11 4.11 -1.99 0.11 114.58 116.45 1ckk h GLU 119 Ca -0.22 -0.04 -0.05 0.00 0.07 0.00 0.00 59.36 59.12 1ckk h GLU 119 Cb 1.00 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 30.08 1ckk h GLU 119 CO -0.13 0.42 0.19 0.93 0.07 0.00 0.00 179.01 180.49 1ckk h GLU 120 N 0.66 0.93 -0.69 1.06 5.08 -1.96 -2.06 114.58 117.59 1ckk h GLU 120 Ca 0.27 -0.20 -0.07 0.00 -1.00 0.00 0.00 59.36 58.36 1ckk h GLU 120 Cb 0.13 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 1ckk h GLU 120 CO -0.16 0.82 0.17 0.28 -1.00 0.00 0.00 179.01 179.12 1ckk h VAL 121 N 0.85 1.26 -0.48 3.13 2.07 -1.52 -2.07 116.25 119.50 1ckk h VAL 121 Ca 0.19 -0.97 0.00 0.00 0.82 0.00 0.00 66.70 66.74 1ckk h VAL 121 Cb 0.28 0.56 -0.02 0.00 -1.52 0.00 0.00 31.29 30.58 1ckk h VAL 121 CO -0.01 0.37 0.31 -0.78 0.02 0.00 0.00 177.57 177.48 1ckk h ASP 122 N 1.05 0.56 -0.73 0.57 3.58 -0.51 -1.96 116.42 118.98 1ckk h ASP 122 Ca 0.22 -0.03 -0.02 0.00 0.42 0.00 0.00 57.03 57.62 1ckk h ASP 122 Cb 0.38 -0.14 -0.04 0.00 1.72 0.00 0.00 39.33 41.25 1ckk h ASP 122 CO 0.00 0.42 0.40 -0.08 -2.88 0.00 0.00 179.24 177.10 1ckk h GLU 123 N 0.64 1.03 -0.35 0.28 4.81 -1.14 -1.30 114.58 118.56 1ckk h GLU 123 Ca 0.17 -0.12 0.06 0.00 -0.13 0.00 0.00 59.36 59.35 1ckk h GLU 123 Cb -0.05 -0.20 -0.06 0.00 0.63 0.00 0.00 28.75 29.06 1ckk h GLU 123 CO -0.04 0.76 -0.02 1.98 -0.73 0.00 0.00 179.01 180.96 1ckk h MET 124 N 1.03 0.07 0.00 1.92 4.05 -0.65 0.31 114.93 121.67 1ckk h MET 124 Ca 0.26 -0.00 -0.07 0.00 -0.28 0.00 0.00 59.70 59.61 1ckk h MET 124 Cb 0.03 -0.02 -0.01 0.00 -0.80 0.00 0.00 31.60 30.81 1ckk h MET 124 CO -0.04 0.05 -0.33 0.82 0.23 0.00 0.00 176.91 177.64 1ckk h ILE 125 N 0.07 0.89 0.00 1.77 1.08 -1.16 -2.64 117.51 117.51 1ckk h ILE 125 Ca 0.17 -1.31 -0.07 0.00 -0.39 0.00 0.00 64.86 63.26 1ckk h ILE 125 Cb 0.24 1.79 -0.01 0.00 -3.07 0.00 0.00 36.82 35.77 1ckk h ILE 125 CO -0.30 0.32 -0.33 -0.09 -0.69 0.00 0.00 178.15 177.06 1ckk h ARG 126 N 0.00 0.00 -0.16 2.37 2.43 0.17 -1.95 114.38 117.24 1ckk h ARG 126 Ca -0.00 0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 59.06 1ckk h ARG 126 Cb 0.76 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.31 1ckk h ARG 126 CO 0.04 0.33 -0.31 1.49 -1.51 0.00 0.00 179.97 180.01 1ckk h GLU 127 N 0.00 0.49 -0.10 0.20 4.81 -0.78 -3.19 114.58 116.00 1ckk h GLU 127 Ca -0.00 -0.32 -0.14 0.00 -0.13 0.00 0.00 59.36 58.77 1ckk h GLU 127 Cb 0.76 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 30.17 1ckk h GLU 127 CO 0.04 0.92 -0.57 0.00 -0.73 0.00 0.00 179.01 178.67 1ckk h ALA 128 N 0.56 0.85 -0.06 2.92 0.00 -1.55 -3.38 119.26 118.61 1ckk h ALA 128 Ca 0.00 -0.52 -0.25 0.00 0.00 0.00 0.00 54.91 54.14 1ckk h ALA 128 Cb 0.91 -0.09 0.06 0.00 0.00 0.00 0.00 17.79 18.67 1ckk h ALA 128 CO 0.07 0.70 0.60 -3.47 0.00 0.00 0.00 179.25 177.16 1ckk n ASP 129 N -3.91 1.26 0.11 0.00 2.03 -0.74 -4.61 116.55 110.70 1ckk n ASP 129 Ca -0.02 -2.50 -0.03 0.00 0.52 0.00 0.00 54.79 52.75 1ckk n ASP 129 Cb 0.60 -1.24 0.15 0.00 -0.72 0.00 0.00 41.12 39.90 1ckk n ASP 129 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 1ckk h ILE 130 N 5.98 1.42 0.00 5.18 2.04 -1.84 -3.12 117.51 127.17 1ckk h ILE 130 Ca 0.11 -2.05 -0.17 0.00 1.00 0.00 0.00 64.86 63.75 1ckk h ILE 130 Cb 0.88 2.08 -0.03 0.00 -0.74 0.00 0.00 36.82 39.00 1ckk h ILE 130 CO 1.43 0.59 -1.02 -2.24 0.00 0.00 0.00 178.15 176.92 1ckk h ASP 131 N 0.08 0.00 -1.51 1.72 2.03 -1.96 -3.49 116.42 113.29 1ckk h ASP 131 Ca -0.01 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.29 1ckk h ASP 131 Cb 1.10 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.60 1ckk h ASP 131 CO 0.09 0.71 0.00 0.61 -1.03 0.00 0.00 179.24 179.62 1ckk n GLY 132 N 1.34 0.23 0.00 7.15 0.00 -1.18 -5.05 105.19 107.69 1ckk n GLY 132 Ca -0.04 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.52 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 -0.47 3.36 0.00 1.61 5.68 -1.26 -5.02 116.55 120.45 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 0.22 0.56 0.00 0.00 -1.14 0.00 0.00 41.12 40.76 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 1.85 0.59 3.47 6.12 0.00 -1.26 -5.07 105.19 110.90 1ckk n GLY 134 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.77 1.35 0.13 1.61 -2.07 -1.26 -4.78 119.66 113.87 1ckk s GLN 135 Ca 0.00 -1.12 0.06 0.00 -1.82 0.00 0.00 55.36 52.49 1ckk s GLN 135 Cb 0.00 0.45 -0.04 0.00 -1.09 0.00 0.00 33.01 32.33 1ckk s GLN 135 CO 0.00 -0.54 -0.03 0.08 -1.32 0.00 0.00 175.29 173.48 1ckk s VAL 136 N -3.96 3.73 0.00 3.63 1.01 -0.77 -4.68 120.40 119.36 1ckk s VAL 136 Ca 0.17 -1.23 0.00 0.00 0.00 0.00 0.00 61.98 60.92 1ckk s VAL 136 Cb 0.01 -2.81 0.00 0.00 0.00 0.00 0.00 36.38 33.58 1ckk s VAL 136 CO 0.02 0.03 0.00 -0.46 0.00 0.00 0.00 175.10 174.69 1ckk n ASN 137 N 0.34 0.80 0.20 3.32 6.94 -1.26 0.21 115.26 125.81 1ckk n ASN 137 Ca -0.11 -0.49 -0.08 0.00 -0.02 0.00 0.00 54.58 53.88 1ckk n ASN 137 Cb 0.53 0.00 -0.04 0.00 -2.36 0.00 0.00 39.78 37.91 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 0.49 -0.47 -0.91 -2.53 5.03 -1.98 0.10 116.97 116.70 1ckk h TYR 138 Ca 0.00 -0.01 0.18 0.00 2.58 0.00 0.00 58.73 61.48 1ckk h TYR 138 Cb 0.00 0.16 -0.17 0.00 1.55 0.00 0.00 36.73 38.26 1ckk h TYR 138 CO 0.00 -0.29 -0.23 0.93 -1.32 0.00 0.00 178.16 177.25 1ckk h GLU 139 N -0.56 -0.00 0.82 1.82 3.07 -1.98 0.18 114.58 117.93 1ckk h GLU 139 Ca -0.05 0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 58.77 1ckk h GLU 139 Cb 0.39 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.31 1ckk h GLU 139 CO 0.09 -0.00 -0.39 0.93 -1.40 0.00 0.00 179.01 178.23 1ckk h GLU 140 N -0.00 -1.06 -0.05 2.33 5.08 -1.92 1.17 114.58 120.13 1ckk h GLU 140 Ca 0.43 0.07 0.01 0.00 -1.00 0.00 0.00 59.36 58.88 1ckk h GLU 140 Cb 0.66 0.24 -0.00 0.00 0.50 0.00 0.00 28.75 30.15 1ckk h GLU 140 CO -0.93 -0.70 0.42 0.35 -1.00 0.00 0.00 179.01 177.14 1ckk h PHE 141 N -1.30 0.00 0.00 4.33 3.57 0.03 -2.56 116.94 121.02 1ckk h PHE 141 Ca -0.11 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.39 1ckk h PHE 141 Cb 0.84 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.58 1ckk h PHE 141 CO -0.00 0.00 -0.95 0.28 -2.23 0.00 0.00 178.31 175.41 1ckk n VAL 142 N -2.92 1.45 -0.34 1.41 0.31 0.52 -4.10 118.33 114.67 1ckk n VAL 142 Ca -0.01 0.16 0.16 0.00 -0.01 0.00 0.00 64.34 64.64 1ckk n VAL 142 Cb 0.48 -2.31 0.32 0.00 -0.91 0.00 0.00 33.84 31.42 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 -0.95 0.01 0.00 5.55 4.15 0.15 2.19 115.11 126.21 1ckk h GLN 143 Ca 0.00 -0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.37 1ckk h GLN 143 Cb 0.95 -0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.63 1ckk h GLN 143 CO 0.00 0.01 -0.22 0.52 -1.93 0.00 0.00 178.83 177.20 1ckk h MET 144 N 0.01 0.00 0.02 1.69 2.86 -1.65 -3.04 114.93 114.82 1ckk h MET 144 Ca 0.63 0.00 -0.38 0.00 -2.06 0.00 0.00 59.70 57.89 1ckk h MET 144 Cb 1.34 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.95 1ckk h MET 144 CO -0.91 0.22 -2.15 -1.33 1.06 0.00 0.00 176.91 173.81 1ckk n MET 145 N -3.81 0.63 -0.64 1.72 2.81 0.65 -4.36 117.12 114.11 1ckk n MET 145 Ca -0.02 0.31 -0.08 0.00 -1.81 0.00 0.00 57.70 56.10 1ckk n MET 145 Cb 0.32 -1.59 0.02 0.00 -0.71 0.00 0.00 33.22 31.26 1ckk n MET 145 CO 0.00 0.00 0.00 0.25 1.51 0.00 0.00 175.97 177.73 1ckk n THR 146 N -3.93 2.27 -0.39 2.03 -2.24 0.36 -4.26 114.28 108.12 1ckk n THR 146 Ca -0.44 -1.00 0.04 0.00 -2.27 0.00 0.00 64.05 60.38 1ckk n THR 146 Cb 0.89 -1.33 0.28 0.00 -2.10 0.00 0.00 70.33 68.08 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 0.77 3.59 0.00 6.98 0.00 -1.15 -4.88 120.51 125.81 1ckk n ALA 147 Ca 0.16 -1.43 0.00 0.00 0.00 0.00 0.00 53.44 52.17 1ckk n ALA 147 Cb 0.58 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 18.92 1ckk n ALA 147 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67