#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hkk n LYS 2 N 0.00 0.10 0.24 1.57 2.85 -1.26 -3.44 118.16 118.23 3hkk n LYS 2 Ca 0.00 0.16 0.11 0.00 -1.05 0.00 0.00 58.31 57.53 3hkk n LYS 2 Cb 0.00 -1.50 0.63 0.00 -0.65 0.00 0.00 35.03 33.51 3hkk n LYS 2 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 3hkk h ASP 3 N 0.00 0.00 -0.22 -5.58 5.19 -2.09 -2.99 116.42 110.73 3hkk h ASP 3 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 3hkk h ASP 3 Cb 0.25 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.76 3hkk h ASP 3 CO 0.00 0.17 0.00 -1.84 -3.12 0.00 0.00 179.24 174.45 3hkk n GLU 4 N -3.70 1.99 0.00 3.56 0.28 -1.22 -4.25 120.64 117.30 3hkk n GLU 4 Ca -0.02 -1.88 0.00 0.00 -0.16 0.00 0.00 57.16 55.10 3hkk n GLU 4 Cb 0.29 -1.38 0.00 0.00 1.43 0.00 0.00 31.44 31.78 3hkk n GLU 4 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 177.13 178.30 3hkk n VAL 5 N 1.07 0.56 0.05 3.84 0.24 -1.18 -4.81 118.33 118.10 3hkk n VAL 5 Ca 0.14 -0.75 -0.10 0.00 -2.04 0.00 0.00 64.34 61.59 3hkk n VAL 5 Cb 0.48 0.74 0.03 0.00 -1.47 0.00 0.00 33.84 33.63 3hkk n VAL 5 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3hkk h ALA 6 N 0.00 0.60 -0.29 2.33 0.00 -1.70 0.10 119.26 120.30 3hkk h ALA 6 Ca 0.00 -0.60 -0.02 0.00 0.00 0.00 0.00 54.91 54.29 3hkk h ALA 6 Cb 0.33 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3hkk h ALA 6 CO 0.00 0.75 0.10 -0.07 0.00 0.00 0.00 179.25 180.03 3hkk h LEU 7 N 0.29 0.41 -0.40 0.00 3.38 -1.87 -1.01 115.31 116.11 3hkk h LEU 7 Ca -0.03 -0.20 0.03 0.00 0.09 0.00 0.00 57.88 57.77 3hkk h LEU 7 Cb 1.29 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.90 3hkk h LEU 7 CO 0.12 0.50 0.20 -0.07 0.09 0.00 0.00 178.44 179.28 3hkk h LEU 8 N 0.30 0.30 -1.36 1.67 3.38 -1.81 0.23 115.31 118.02 3hkk h LEU 8 Ca 0.09 0.02 0.04 0.00 0.09 0.00 0.00 57.88 58.12 3hkk h LEU 8 Cb 0.23 -0.04 -0.04 0.00 0.09 0.00 0.00 40.66 40.90 3hkk h LEU 8 CO -0.00 0.22 0.46 0.00 0.09 0.00 0.00 178.44 179.20 3hkk h ALA 9 N 1.21 1.61 -0.09 1.53 0.00 -0.95 0.42 119.26 122.99 3hkk h ALA 9 Ca 0.17 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 3hkk h ALA 9 Cb 0.07 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.62 3hkk h ALA 9 CO -0.11 0.32 -0.03 0.00 0.00 0.00 0.00 179.25 179.42 3hkk h ALA 10 N 1.60 0.13 -0.84 0.00 0.00 0.06 -0.90 119.26 119.30 3hkk h ALA 10 Ca 0.28 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 3hkk h ALA 10 Cb 0.07 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 3hkk h ALA 10 CO -0.08 -0.13 0.43 0.28 0.00 0.00 0.00 179.25 179.74 3hkk h VAL 11 N -0.16 1.25 -0.13 0.00 2.07 -0.82 -0.92 116.25 117.54 3hkk h VAL 11 Ca 0.02 -0.68 0.03 0.00 0.82 0.00 0.00 66.70 66.89 3hkk h VAL 11 Cb 0.45 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 30.35 3hkk h VAL 11 CO 0.01 0.30 -0.05 0.74 0.02 0.00 0.00 177.57 178.59 3hkk h THR 12 N 1.19 0.83 -0.96 2.57 2.02 -0.77 -1.15 112.91 116.63 3hkk h THR 12 Ca 0.29 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.47 3hkk h THR 12 Cb 0.08 0.83 -0.05 0.00 -1.74 0.00 0.00 68.15 67.27 3hkk h THR 12 CO -0.04 0.00 0.60 0.25 0.37 0.00 0.00 175.52 176.70 3hkk h LEU 13 N -0.03 1.13 -0.94 2.58 5.85 -0.93 -1.91 115.31 121.06 3hkk h LEU 13 Ca 0.07 -0.05 0.04 0.00 0.84 0.00 0.00 57.88 58.78 3hkk h LEU 13 Cb 0.13 -0.28 -0.06 0.00 0.37 0.00 0.00 40.66 40.82 3hkk h LEU 13 CO -0.15 0.84 0.61 0.25 -0.34 0.00 0.00 178.44 179.65 3hkk h LEU 14 N 1.31 1.00 -0.71 2.25 5.85 -0.53 -2.01 115.31 122.46 3hkk h LEU 14 Ca 0.35 -0.00 -0.05 0.00 0.84 0.00 0.00 57.88 59.01 3hkk h LEU 14 Cb -0.10 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 40.68 3hkk h LEU 14 CO -0.07 0.67 0.25 1.23 -0.34 0.00 0.00 178.44 180.18 3hkk h GLY 15 N 1.16 1.17 1.00 3.75 0.00 -0.60 -1.72 103.07 107.83 3hkk h GLY 15 Ca 0.39 -0.67 0.00 0.00 0.00 0.00 0.00 47.33 47.05 3hkk h GLY 15 CO -0.14 0.63 0.38 -2.08 0.00 0.00 0.00 176.54 175.33 3hkk h VAL 16 N 1.03 1.16 -0.69 4.60 2.07 -0.86 -1.46 116.25 122.10 3hkk h VAL 16 Ca 0.23 -0.33 -0.07 0.00 0.82 0.00 0.00 66.70 67.35 3hkk h VAL 16 Cb 0.27 0.31 -0.03 0.00 -1.52 0.00 0.00 31.29 30.32 3hkk h VAL 16 CO -0.01 0.16 0.14 -0.07 0.02 0.00 0.00 177.57 177.81 3hkk h LEU 17 N 0.81 1.07 -0.27 2.57 3.38 -1.10 0.28 115.31 122.05 3hkk h LEU 17 Ca 0.22 -0.25 0.01 0.00 0.09 0.00 0.00 57.88 57.95 3hkk h LEU 17 Cb -0.06 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.39 3hkk h LEU 17 CO -0.04 1.04 0.15 0.25 0.09 0.00 0.00 178.44 179.93 3hkk h LEU 18 N 1.05 0.25 -1.09 1.67 5.85 -1.00 -0.81 115.31 121.24 3hkk h LEU 18 Ca 0.21 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.89 3hkk h LEU 18 Cb 0.41 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.36 3hkk h LEU 18 CO 0.01 0.19 0.16 1.56 -0.34 0.00 0.00 178.44 180.01 3hkk h GLN 19 N 0.32 0.81 -0.85 1.25 1.08 -0.83 -0.99 115.11 115.90 3hkk h GLN 19 Ca 0.10 -0.15 -0.02 0.00 -1.45 0.00 0.00 58.65 57.14 3hkk h GLN 19 Cb -0.00 -0.13 -0.04 0.00 -0.05 0.00 0.00 27.48 27.26 3hkk h GLN 19 CO -0.05 0.71 0.45 0.00 -0.95 0.00 0.00 178.83 178.99 3hkk h ALA 20 N 1.39 1.09 -0.34 3.87 0.00 -0.57 -1.64 119.26 123.07 3hkk h ALA 20 Ca 0.18 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 3hkk h ALA 20 Cb 0.24 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 3hkk h ALA 20 CO -0.01 0.62 0.11 -0.92 0.00 0.00 0.00 179.25 179.05 3hkk h TYR 21 N 1.20 0.54 -0.66 0.00 3.20 -0.17 -1.60 116.97 119.48 3hkk h TYR 21 Ca 0.30 -0.05 0.07 0.00 3.14 0.00 0.00 58.73 62.18 3hkk h TYR 21 Cb 0.05 -0.16 -0.06 0.00 1.54 0.00 0.00 36.73 38.11 3hkk h TYR 21 CO 0.01 0.52 0.35 0.74 -1.64 0.00 0.00 178.16 178.15 3hkk h PHE 22 N 0.39 0.64 -0.31 -3.82 0.04 -1.02 -1.76 116.94 111.11 3hkk h PHE 22 Ca 0.11 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.91 3hkk h PHE 22 Cb 0.24 -0.19 -0.02 0.00 2.20 0.00 0.00 35.95 38.18 3hkk h PHE 22 CO 0.01 0.29 0.19 0.77 -0.60 0.00 0.00 178.31 178.97 3hkk h SER 23 N 0.64 0.37 -0.58 2.17 0.02 -0.98 -1.46 113.55 113.73 3hkk h SER 23 Ca 0.31 -0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 61.21 3hkk h SER 23 Cb 0.23 -0.09 -0.03 0.00 0.14 0.00 0.00 62.40 62.65 3hkk h SER 23 CO -0.21 0.29 0.34 -0.07 -1.14 0.00 0.00 176.83 176.05 3hkk h LEU 24 N 0.41 0.71 -0.54 5.07 3.38 -1.05 -1.25 115.31 122.03 3hkk h LEU 24 Ca 0.11 -0.04 -0.07 0.00 0.09 0.00 0.00 57.88 57.98 3hkk h LEU 24 Cb -0.01 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.54 3hkk h LEU 24 CO -0.02 0.56 0.08 1.56 0.09 0.00 0.00 178.44 180.71 3hkk h GLN 25 N 0.82 0.90 -0.58 1.13 1.08 -0.79 -1.90 115.11 115.77 3hkk h GLN 25 Ca 0.21 -0.25 -0.04 0.00 -1.45 0.00 0.00 58.65 57.13 3hkk h GLN 25 Cb -0.01 -0.10 -0.03 0.00 -0.05 0.00 0.00 27.48 27.29 3hkk h GLN 25 CO -0.04 0.88 0.21 0.28 -0.95 0.00 0.00 178.83 179.20 3hkk h VAL 26 N 0.79 1.21 -0.57 -0.54 2.07 -0.71 -0.67 116.25 117.83 3hkk h VAL 26 Ca 0.16 -0.70 -0.03 0.00 0.82 0.00 0.00 66.70 66.95 3hkk h VAL 26 Cb 0.42 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 3hkk h VAL 26 CO 0.01 0.27 0.25 0.40 0.02 0.00 0.00 177.57 178.52 3hkk h ILE 27 N 0.83 1.22 0.00 4.57 2.04 -0.88 -2.44 117.51 122.84 3hkk h ILE 27 Ca 0.19 -0.66 -0.07 0.00 1.00 0.00 0.00 64.86 65.33 3hkk h ILE 27 Cb 0.20 0.59 -0.01 0.00 -0.74 0.00 0.00 36.82 36.86 3hkk h ILE 27 CO -0.01 0.26 -0.32 0.77 0.00 0.00 0.00 178.15 178.84 3hkk h SER 28 N 0.78 0.00 -0.01 1.72 4.64 -1.12 -2.46 113.55 117.11 3hkk h SER 28 Ca 0.19 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.43 3hkk h SER 28 Cb 0.17 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.25 3hkk h SER 28 CO -0.02 0.32 -0.22 0.00 -0.87 0.00 0.00 176.83 176.04 3hkk h ALA 29 N 1.68 1.22 -0.41 5.18 0.00 -0.95 -1.61 119.26 124.36 3hkk h ALA 29 Ca -0.00 -0.31 -0.04 0.00 0.00 0.00 0.00 54.91 54.56 3hkk h ALA 29 Cb 1.17 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.84 3hkk h ALA 29 CO 0.04 0.51 0.10 0.00 0.00 0.00 0.00 179.25 179.89 3hkk h ARG 30 N 0.35 0.67 0.20 0.00 3.08 -0.96 -2.03 114.38 115.69 3hkk h ARG 30 Ca 0.06 -0.16 -0.01 0.00 0.07 0.00 0.00 59.98 59.94 3hkk h ARG 30 Cb 0.59 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 30.55 3hkk h ARG 30 CO 0.04 0.69 -0.10 -0.09 -1.07 0.00 0.00 179.97 179.44 3hkk h ARG 31 N 0.53 -0.26 -0.81 0.04 2.43 -1.48 -0.60 114.38 114.23 3hkk h ARG 31 Ca 0.13 0.02 0.15 0.00 -0.81 0.00 0.00 59.98 59.46 3hkk h ARG 31 Cb 0.32 0.06 -0.14 0.00 -0.42 0.00 0.00 29.97 29.79 3hkk h ARG 31 CO 0.00 -0.18 -0.25 0.00 -1.51 0.00 0.00 179.97 178.04 3hkk n ALA 32 N -2.15 0.08 0.03 2.80 0.00 -0.61 -1.40 120.51 119.26 3hkk n ALA 32 Ca -0.03 0.86 0.08 0.00 0.00 0.00 0.00 53.44 54.35 3hkk n ALA 32 Cb 0.11 -0.47 0.18 0.00 0.00 0.00 0.00 19.45 19.28 3hkk n ALA 32 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3hkk n PHE 33 N -5.27 0.49 -3.79 0.00 3.72 -0.77 -4.99 117.46 106.85 3hkk n PHE 33 Ca 0.11 -0.35 -0.24 0.00 -0.05 0.00 0.00 57.45 56.93 3hkk n PHE 33 Cb 0.37 -0.01 0.01 0.00 -0.94 0.00 0.00 39.48 38.92 3hkk n PHE 33 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 3hkk n ARG 34 N 1.02 -3.86 -3.69 -1.08 1.74 -0.31 -4.85 116.66 105.62 3hkk n ARG 34 Ca 0.15 0.52 -0.37 0.00 -0.77 0.00 0.00 57.85 57.38 3hkk n ARG 34 Cb 0.49 -4.83 -0.12 0.00 -1.02 0.00 0.00 32.46 26.98 3hkk n ARG 34 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3hkk s VAL 35 N -3.76 4.69 -0.02 1.55 1.01 -0.73 -5.04 120.40 118.10 3hkk s VAL 35 Ca 0.06 -0.07 0.04 0.00 0.00 0.00 0.00 61.98 62.01 3hkk s VAL 35 Cb -0.02 -3.22 -0.01 0.00 0.00 0.00 0.00 36.38 33.13 3hkk s VAL 35 CO 0.85 0.28 -0.15 -0.94 0.00 0.00 0.00 175.10 175.14 3hkk s SER 36 N 1.67 1.76 0.46 3.32 1.04 -1.26 -4.64 113.70 116.05 3hkk s SER 36 Ca 0.06 -0.28 -0.21 0.00 0.48 0.00 0.00 55.95 56.01 3hkk s SER 36 Cb -0.16 -0.30 -0.13 0.00 0.10 0.00 0.00 66.02 65.54 3hkk s SER 36 CO 0.06 0.16 0.40 -2.65 0.98 0.00 0.00 173.24 172.19 3hkk n PRO 37 N 2.89 0.41 0.00 4.02 -0.02 -1.26 -4.20 135.00 136.84 3hkk n PRO 37 Ca -0.16 0.15 0.00 0.00 -2.02 0.00 0.00 63.50 61.47 3hkk n PRO 37 Cb 0.54 -1.41 0.00 0.00 -0.02 0.00 0.00 33.50 32.61 3hkk n PRO 37 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 3hkk n PRO 38 N 0.68 0.00 -1.90 0.52 -0.02 -1.26 -5.13 135.00 127.88 3hkk n PRO 38 Ca 0.11 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.59 3hkk n PRO 38 Cb 0.42 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.90 3hkk n PRO 38 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 3hkk n LEU 39 N 0.00 -5.19 0.00 2.45 7.99 -1.26 -4.95 117.00 116.04 3hkk n LEU 39 Ca 0.00 2.00 0.00 0.00 -0.01 0.00 0.00 56.01 58.00 3hkk n LEU 39 Cb 0.00 -2.55 0.00 0.00 -0.11 0.00 0.00 43.42 40.76 3hkk n LEU 39 CO 0.00 -1.96 0.49 0.35 -1.51 0.00 0.00 177.39 174.76 3hkk n THR 40 N 1.27 0.95 -4.32 -5.08 -2.24 -1.26 -4.60 114.28 99.00 3hkk n THR 40 Ca 0.00 -0.97 -0.29 0.00 -2.27 0.00 0.00 64.05 60.52 3hkk n THR 40 Cb 0.00 0.52 -0.11 0.00 -2.10 0.00 0.00 70.33 68.64 3hkk n THR 40 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 3hkk s THR 41 N -0.95 2.77 -0.32 4.28 -4.23 -1.26 -4.84 115.64 111.08 3hkk s THR 41 Ca 0.00 -1.57 0.00 0.00 -1.18 0.00 0.00 61.69 58.94 3hkk s THR 41 Cb 0.00 -2.28 0.00 0.00 1.34 0.00 0.00 72.50 71.56 3hkk s THR 41 CO 0.00 0.07 0.00 0.61 -0.54 0.00 0.00 174.62 174.76 3hkk n GLY 42 N 0.73 -0.79 3.63 3.99 0.00 -1.26 -4.95 105.19 106.54 3hkk n GLY 42 Ca -0.15 -0.29 -0.41 0.00 0.00 0.00 0.00 46.02 45.16 3hkk n GLY 42 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3hkk n PRO 43 N 0.00 1.44 0.19 1.61 -0.04 -1.26 -4.80 135.00 132.13 3hkk n PRO 43 Ca 0.00 0.52 0.06 0.00 -0.04 0.00 0.00 63.50 64.04 3hkk n PRO 43 Cb 0.00 -2.11 0.56 0.00 -0.04 0.00 0.00 33.50 31.91 3hkk n PRO 43 CO 0.00 0.00 0.00 -1.35 -0.04 0.00 0.00 175.50 174.11 3hkk h PRO 44 N 1.59 0.14 0.00 0.54 0.11 -2.00 0.11 132.00 132.49 3hkk h PRO 44 Ca -0.45 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.62 3hkk h PRO 44 Cb 1.33 -0.03 -0.00 0.00 0.11 0.00 0.00 31.00 32.41 3hkk h PRO 44 CO 0.57 0.12 -0.11 1.05 -0.21 0.00 0.00 178.00 179.42 3hkk h GLU 45 N 0.14 0.00 -0.11 1.05 9.09 -1.92 -1.64 114.58 121.18 3hkk h GLU 45 Ca 0.04 0.00 -0.20 0.00 0.05 0.00 0.00 59.36 59.25 3hkk h GLU 45 Cb 0.04 0.00 0.01 0.00 -1.65 0.00 0.00 28.75 27.15 3hkk h GLU 45 CO -0.00 0.11 -0.71 0.35 0.05 0.00 0.00 179.01 178.81 3hkk h PHE 46 N 0.00 0.93 -0.04 2.06 3.57 -1.14 -3.34 116.94 118.98 3hkk h PHE 46 Ca -0.00 -0.43 -0.10 0.00 3.53 0.00 0.00 57.97 60.97 3hkk h PHE 46 Cb 0.56 -0.14 -0.01 0.00 2.79 0.00 0.00 35.95 39.15 3hkk h PHE 46 CO 0.00 1.24 -0.45 0.93 -2.23 0.00 0.00 178.31 177.80 3hkk h GLU 47 N 0.35 0.10 -0.33 1.11 5.08 -0.93 -2.07 114.58 117.90 3hkk h GLU 47 Ca -0.06 -0.05 -0.17 0.00 -1.00 0.00 0.00 59.36 58.08 3hkk h GLU 47 Cb 1.35 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.60 3hkk h GLU 47 CO 0.15 0.53 -0.47 0.00 -1.00 0.00 0.00 179.01 178.22 3hkk h ARG 48 N 0.08 0.88 -0.07 2.33 3.08 -1.48 -0.22 114.38 118.99 3hkk h ARG 48 Ca 0.00 -0.51 -0.01 0.00 0.07 0.00 0.00 59.98 59.54 3hkk h ARG 48 Cb 0.83 0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.91 3hkk h ARG 48 CO 0.06 1.15 0.00 0.28 -1.07 0.00 0.00 179.97 180.39 3hkk h VAL 49 N 0.69 1.25 -0.67 2.04 2.07 -1.62 -0.81 116.25 119.20 3hkk h VAL 49 Ca 0.04 -0.76 0.13 0.00 0.82 0.00 0.00 66.70 66.92 3hkk h VAL 49 Cb 1.07 1.63 -0.09 0.00 -1.52 0.00 0.00 31.29 32.38 3hkk h VAL 49 CO 0.11 0.21 0.18 0.22 0.02 0.00 0.00 177.57 178.31 3hkk h TYR 50 N -0.17 0.30 0.04 1.57 3.20 -1.35 -2.34 116.97 118.22 3hkk h TYR 50 Ca 0.02 0.04 -0.23 0.00 3.14 0.00 0.00 58.73 61.70 3hkk h TYR 50 Cb 0.33 -0.03 -0.00 0.00 1.54 0.00 0.00 36.73 38.57 3hkk h TYR 50 CO 0.03 -0.01 -1.01 0.00 -1.64 0.00 0.00 178.16 175.53 3hkk h ARG 51 N 0.31 0.29 -0.46 1.82 2.47 -0.87 -1.91 114.38 116.03 3hkk h ARG 51 Ca 0.36 -0.37 0.03 0.00 -1.26 0.00 0.00 59.98 58.74 3hkk h ARG 51 Cb 0.55 0.12 -0.03 0.00 -1.65 0.00 0.00 29.97 28.95 3hkk h ARG 51 CO -0.42 1.09 0.27 0.00 0.56 0.00 0.00 179.97 181.46 3hkk h ALA 52 N 0.77 0.59 -0.48 0.04 0.00 -1.01 0.28 119.26 119.46 3hkk h ALA 52 Ca -0.08 -0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.73 3hkk h ALA 52 Cb 1.67 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 19.33 3hkk h ALA 52 CO 0.17 -0.06 -0.09 0.37 0.00 0.00 0.00 179.25 179.63 3hkk h GLN 53 N 0.53 0.87 -0.21 0.00 -0.00 -1.29 -2.14 115.11 112.86 3hkk h GLN 53 Ca 0.19 -0.29 -0.14 0.00 -0.00 0.00 0.00 58.65 58.41 3hkk h GLN 53 Cb 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 27.48 27.45 3hkk h GLN 53 CO -0.10 0.93 -0.40 0.28 0.00 0.00 0.00 178.83 179.54 3hkk h VAL 54 N 0.79 1.32 -0.66 2.39 2.07 -1.05 -1.24 116.25 119.87 3hkk h VAL 54 Ca 0.13 -1.62 -0.02 0.00 0.82 0.00 0.00 66.70 66.02 3hkk h VAL 54 Cb 0.60 1.82 -0.03 0.00 -1.52 0.00 0.00 31.29 32.17 3hkk h VAL 54 CO 0.04 0.51 0.35 -1.13 0.02 0.00 0.00 177.57 177.35 3hkk h ASN 55 N 0.34 0.83 -0.48 0.57 -0.73 -0.89 -0.63 115.58 114.59 3hkk h ASN 55 Ca 0.01 -0.11 -0.00 0.00 1.87 0.00 0.00 56.30 58.07 3hkk h ASN 55 Cb 1.00 -0.21 -0.02 0.00 0.27 0.00 0.00 38.32 39.35 3hkk h ASN 55 CO 0.09 0.70 0.29 0.00 -0.37 0.00 0.00 177.43 178.15 3hkk h SER 57 N 0.64 0.22 1.54 0.00 0.02 -0.73 -2.07 113.55 113.17 3hkk h SER 57 Ca 0.17 -0.03 0.00 0.00 -0.84 0.00 0.00 61.79 61.09 3hkk h SER 57 Cb -0.03 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 62.46 3hkk h SER 57 CO -0.03 0.28 -0.04 1.05 -1.14 0.00 0.00 176.83 176.95 3hkk h GLU 58 N 0.24 0.00 0.00 3.45 4.11 -0.74 -3.15 114.58 118.50 3hkk h GLU 58 Ca 0.06 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.49 3hkk h GLU 58 Cb 0.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.44 3hkk h GLU 58 CO 0.01 0.00 -1.17 0.66 0.07 0.00 0.00 179.01 178.58 3hkk n TYR 59 N -2.42 0.16 -0.23 2.06 4.01 -1.07 -4.58 117.16 115.10 3hkk n TYR 59 Ca 0.05 0.05 0.02 0.00 -0.16 0.00 0.00 57.90 57.86 3hkk n TYR 59 Cb 0.45 -0.35 0.14 0.00 -0.31 0.00 0.00 39.34 39.27 3hkk n TYR 59 CO 0.00 0.00 0.00 0.35 -0.46 0.00 0.00 176.86 176.75 3hkk h PHE 60 N 0.00 0.44 0.00 -0.72 3.57 -1.33 -2.06 116.94 116.83 3hkk h PHE 60 Ca 0.00 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.48 3hkk h PHE 60 Cb 0.72 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 39.36 3hkk h PHE 60 CO 0.00 0.09 -0.26 -1.35 -2.23 0.00 0.00 178.31 174.56 3hkk h PRO 61 N 0.43 0.00 -0.01 6.41 0.11 -1.81 -0.42 132.00 136.71 3hkk h PRO 61 Ca 0.35 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.45 3hkk h PRO 61 Cb 0.47 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.58 3hkk h PRO 61 CO -0.35 0.26 -0.03 -0.07 -0.21 0.00 0.00 178.00 177.61 3hkk h LEU 62 N 0.00 0.04 -0.15 2.35 4.07 -1.70 -0.62 115.31 119.30 3hkk h LEU 62 Ca -0.00 -0.63 0.05 0.00 0.08 0.00 0.00 57.88 57.37 3hkk h LEU 62 Cb 0.58 -0.01 -0.05 0.00 1.08 0.00 0.00 40.66 42.26 3hkk h LEU 62 CO 0.03 0.67 -0.16 0.15 -1.08 0.00 0.00 178.44 178.05 3hkk h PHE 63 N -0.59 -0.41 -0.22 1.13 3.57 -1.08 -1.45 116.94 117.89 3hkk h PHE 63 Ca -0.00 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.57 3hkk h PHE 63 Cb 0.66 0.20 -0.04 0.00 2.79 0.00 0.00 35.95 39.56 3hkk h PHE 63 CO 0.15 -0.23 -0.07 -0.07 -2.23 0.00 0.00 178.31 175.86 3hkk h LEU 64 N -0.19 -0.24 0.27 0.59 3.38 -1.08 0.25 115.31 118.30 3hkk h LEU 64 Ca 0.10 0.07 -0.01 0.00 0.09 0.00 0.00 57.88 58.14 3hkk h LEU 64 Cb 0.34 0.15 -0.00 0.00 0.09 0.00 0.00 40.66 41.24 3hkk h LEU 64 CO -0.26 -0.09 -0.16 0.00 0.09 0.00 0.00 178.44 178.02 3hkk h ALA 65 N 1.19 -0.40 -0.11 1.53 0.00 -0.82 -1.46 119.26 119.20 3hkk h ALA 65 Ca 0.11 -0.08 -0.16 0.00 0.00 0.00 0.00 54.91 54.78 3hkk h ALA 65 Cb 0.19 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 3hkk h ALA 65 CO -0.24 -0.73 -0.61 0.00 0.00 0.00 0.00 179.25 177.67 3hkk h THR 66 N -0.41 1.36 -0.28 0.00 1.03 -1.18 -1.77 112.91 111.65 3hkk h THR 66 Ca -0.03 -1.94 0.05 0.00 -0.01 0.00 0.00 66.41 64.48 3hkk h THR 66 Cb 0.34 1.94 -0.05 0.00 -1.07 0.00 0.00 68.15 69.31 3hkk h THR 66 CO 0.03 0.59 -0.03 0.25 -0.01 0.00 0.00 175.52 176.35 3hkk h LEU 67 N 0.29 -0.17 -0.39 0.00 5.85 -0.31 -0.34 115.31 120.24 3hkk h LEU 67 Ca -0.01 0.07 -0.11 0.00 0.84 0.00 0.00 57.88 58.67 3hkk h LEU 67 Cb 1.14 0.14 -0.01 0.00 0.37 0.00 0.00 40.66 42.30 3hkk h LEU 67 CO 0.10 -0.05 -0.20 -0.50 -0.34 0.00 0.00 178.44 177.45 3hkk h TRP 68 N 0.05 0.96 -0.23 1.25 4.06 -0.99 -0.57 115.95 120.49 3hkk h TRP 68 Ca 0.14 -0.24 -0.06 0.00 2.06 0.00 0.00 58.89 60.79 3hkk h TRP 68 Cb 0.19 -0.22 -0.01 0.00 -1.00 0.00 0.00 29.16 28.12 3hkk h TRP 68 CO -0.24 1.01 -0.08 0.28 -3.56 0.00 0.00 178.44 175.85 3hkk h VAL 69 N 0.64 1.29 -0.73 1.49 2.07 -1.23 -1.39 116.25 118.40 3hkk h VAL 69 Ca 0.09 -1.11 -0.04 0.00 0.82 0.00 0.00 66.70 66.46 3hkk h VAL 69 Cb 0.76 1.55 -0.03 0.00 -1.52 0.00 0.00 31.29 32.05 3hkk h VAL 69 CO 0.06 0.34 0.29 0.00 0.02 0.00 0.00 177.57 178.28 3hkk h ALA 70 N 0.73 0.94 -0.41 1.67 0.00 -1.08 -1.12 119.26 119.99 3hkk h ALA 70 Ca 0.05 -0.18 -0.07 0.00 0.00 0.00 0.00 54.91 54.72 3hkk h ALA 70 Cb 0.55 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 3hkk h ALA 70 CO 0.03 0.56 -0.02 0.78 0.00 0.00 0.00 179.25 180.60 3hkk h GLY 71 N 1.04 0.73 1.01 0.00 0.00 -0.84 -0.17 103.07 104.83 3hkk h GLY 71 Ca 0.24 -0.47 -0.30 0.00 0.00 0.00 0.00 47.33 46.80 3hkk h GLY 71 CO -0.02 0.44 -1.69 -2.22 0.00 0.00 0.00 176.54 173.04 3hkk h ILE 72 N 0.63 0.90 0.00 2.60 2.04 -1.11 -3.04 117.51 119.53 3hkk h ILE 72 Ca 0.13 -2.69 0.00 0.00 1.00 0.00 0.00 64.86 63.29 3hkk h ILE 72 Cb 0.43 2.51 0.00 0.00 -0.74 0.00 0.00 36.82 39.01 3hkk h ILE 72 CO 0.02 0.64 -0.99 0.49 0.00 0.00 0.00 178.15 178.31 3hkk n PHE 73 N -3.20 0.00 0.00 1.37 3.72 -0.44 -4.79 117.46 114.12 3hkk n PHE 73 Ca -0.19 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.21 3hkk n PHE 73 Cb 1.04 -0.07 0.00 0.00 -0.94 0.00 0.00 39.48 39.51 3hkk n PHE 73 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 3hkk n PHE 74 N -1.53 0.00 -3.35 1.38 7.35 -0.09 -4.30 117.46 116.91 3hkk n PHE 74 Ca 0.02 0.00 0.02 0.00 -0.76 0.00 0.00 57.45 56.73 3hkk n PHE 74 Cb 0.30 0.00 -0.04 0.00 0.35 0.00 0.00 39.48 40.09 3hkk n PHE 74 CO 0.00 0.00 0.00 -1.58 -0.76 0.00 0.00 176.76 174.42 3hkk s HIS 75 N -0.44 -0.41 0.17 -5.13 5.04 -1.09 -5.04 115.29 108.38 3hkk s HIS 75 Ca 0.00 0.73 -0.10 0.00 -1.54 0.00 0.00 55.06 54.14 3hkk s HIS 75 Cb 0.00 0.25 0.05 0.00 0.04 0.00 0.00 32.58 32.92 3hkk s HIS 75 CO 0.00 -0.20 1.63 1.49 -2.34 0.00 0.00 174.74 175.31 3hkk h GLU 76 N 7.08 1.00 -0.52 2.88 4.81 -1.81 -2.40 114.58 125.61 3hkk h GLU 76 Ca -0.16 -0.32 -0.12 0.00 -0.13 0.00 0.00 59.36 58.64 3hkk h GLU 76 Cb 1.13 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 30.40 3hkk h GLU 76 CO 0.09 0.99 -0.12 0.78 -0.73 0.00 0.00 179.01 180.02 3hkk h GLY 77 N 0.88 1.09 0.91 1.92 0.00 -1.97 -1.57 103.07 104.34 3hkk h GLY 77 Ca 0.16 -0.90 -0.08 0.00 0.00 0.00 0.00 47.33 46.51 3hkk h GLY 77 CO 0.03 0.82 -0.11 0.00 0.00 0.00 0.00 176.54 177.28 3hkk h ALA 78 N 0.91 0.42 -0.45 3.60 0.00 -1.94 -1.99 119.26 119.81 3hkk h ALA 78 Ca 0.13 -0.31 0.03 0.00 0.00 0.00 0.00 54.91 54.76 3hkk h ALA 78 Cb 0.69 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.35 3hkk h ALA 78 CO 0.05 0.29 0.25 0.00 0.00 0.00 0.00 179.25 179.83 3hkk h ALA 79 N 0.77 0.57 -0.62 0.00 0.00 -1.36 -1.26 119.26 117.36 3hkk h ALA 79 Ca 0.07 0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 3hkk h ALA 79 Cb 0.62 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 3hkk h ALA 79 CO 0.04 -0.09 0.21 0.00 0.00 0.00 0.00 179.25 179.41 3hkk h ALA 80 N 1.22 1.21 -0.17 0.00 0.00 -1.16 0.28 119.26 120.65 3hkk h ALA 80 Ca 0.19 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3hkk h ALA 80 Cb 0.07 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 3hkk h ALA 80 CO -0.11 0.56 0.05 1.25 0.00 0.00 0.00 179.25 181.00 3hkk h LEU 81 N 0.90 0.24 -0.90 0.00 5.85 -0.86 -0.81 115.31 119.72 3hkk h LEU 81 Ca 0.21 -0.20 0.03 0.00 0.84 0.00 0.00 57.88 58.76 3hkk h LEU 81 Cb 0.23 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.14 3hkk h LEU 81 CO -0.01 0.37 0.59 0.00 -0.34 0.00 0.00 178.44 179.05 3hkk h GLY 83 N 1.15 0.40 0.93 0.00 0.00 -0.39 0.35 103.07 105.50 3hkk h GLY 83 Ca 0.36 0.11 -0.00 0.00 0.00 0.00 0.00 47.33 47.80 3hkk h GLY 83 CO -0.11 -0.16 0.09 1.41 0.00 0.00 0.00 176.54 177.77 3hkk h LEU 84 N 0.04 0.23 -0.54 3.11 3.38 -0.97 -1.12 115.31 119.45 3hkk h LEU 84 Ca 0.23 -0.10 0.05 0.00 0.09 0.00 0.00 57.88 58.15 3hkk h LEU 84 Cb 0.35 -0.06 -0.05 0.00 0.09 0.00 0.00 40.66 40.99 3hkk h LEU 84 CO -0.44 0.27 0.27 0.58 0.09 0.00 0.00 178.44 179.21 3hkk h VAL 85 N 0.18 0.95 -0.09 1.22 2.07 -0.62 -0.11 116.25 119.83 3hkk h VAL 85 Ca 0.06 -0.18 0.03 0.00 0.82 0.00 0.00 66.70 67.43 3hkk h VAL 85 Cb 0.09 0.37 -0.03 0.00 -1.52 0.00 0.00 31.29 30.21 3hkk h VAL 85 CO -0.01 0.10 -0.08 0.22 0.02 0.00 0.00 177.57 177.82 3hkk h TYR 86 N 0.53 -0.20 -0.53 1.57 3.20 -0.17 -0.53 116.97 120.84 3hkk h TYR 86 Ca 0.24 0.01 -0.10 0.00 3.14 0.00 0.00 58.73 62.03 3hkk h TYR 86 Cb 0.16 0.10 -0.02 0.00 1.54 0.00 0.00 36.73 38.51 3hkk h TYR 86 CO -0.10 -0.13 -0.06 -0.07 -1.64 0.00 0.00 178.16 176.16 3hkk h LEU 87 N -0.10 0.94 -0.30 2.82 3.38 -0.70 0.48 115.31 121.83 3hkk h LEU 87 Ca 0.07 -0.28 -0.03 0.00 0.09 0.00 0.00 57.88 57.73 3hkk h LEU 87 Cb 0.19 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.68 3hkk h LEU 87 CO -0.15 1.03 0.07 0.15 0.09 0.00 0.00 178.44 179.62 3hkk h PHE 88 N 0.86 0.50 -0.81 1.13 3.57 -0.83 0.10 116.94 121.46 3hkk h PHE 88 Ca 0.15 -0.06 0.08 0.00 3.53 0.00 0.00 57.97 61.67 3hkk h PHE 88 Cb 0.59 -0.14 -0.05 0.00 2.79 0.00 0.00 35.95 39.13 3hkk h PHE 88 CO 0.04 0.54 0.53 0.00 -2.23 0.00 0.00 178.31 177.18 3hkk h ALA 89 N 0.90 1.67 -0.54 2.41 0.00 -0.61 -1.63 119.26 121.46 3hkk h ALA 89 Ca 0.09 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 3hkk h ALA 89 Cb 0.29 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 3hkk h ALA 89 CO 0.00 0.19 -0.04 0.00 0.00 0.00 0.00 179.25 179.40 3hkk h ARG 90 N 0.83 0.98 0.05 0.00 2.47 -0.11 0.03 114.38 118.62 3hkk h ARG 90 Ca 0.36 -0.33 0.02 0.00 -1.26 0.00 0.00 59.98 58.77 3hkk h ARG 90 Cb 0.32 -0.08 -0.05 0.00 -1.65 0.00 0.00 29.97 28.51 3hkk h ARG 90 CO -0.14 1.00 -0.51 1.25 0.56 0.00 0.00 179.97 182.13 3hkk h LEU 91 N 0.85 -1.57 -1.37 3.04 6.46 -0.41 -0.41 115.31 121.90 3hkk h LEU 91 Ca 0.15 0.17 0.03 0.00 -0.12 0.00 0.00 57.88 58.11 3hkk h LEU 91 Cb 0.59 0.59 -0.04 0.00 -0.73 0.00 0.00 40.66 41.07 3hkk h LEU 91 CO 0.04 -0.52 0.45 0.03 -0.62 0.00 0.00 178.44 177.82 3hkk h ARG 92 N -0.68 0.80 -0.50 1.25 3.08 -1.08 0.10 114.38 117.35 3hkk h ARG 92 Ca 0.00 -0.05 -0.04 0.00 0.07 0.00 0.00 59.98 59.96 3hkk h ARG 92 Cb 0.71 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 30.56 3hkk h ARG 92 CO -0.32 0.53 0.14 -0.92 -1.07 0.00 0.00 179.97 178.34 3hkk h TYR 93 N 0.82 0.81 -0.54 3.04 3.20 -0.75 0.10 116.97 123.65 3hkk h TYR 93 Ca 0.27 -0.09 -0.10 0.00 3.14 0.00 0.00 58.73 61.96 3hkk h TYR 93 Cb 0.06 -0.23 -0.02 0.00 1.54 0.00 0.00 36.73 38.07 3hkk h TYR 93 CO -0.00 0.71 -0.04 0.35 -1.64 0.00 0.00 178.16 177.54 3hkk h PHE 94 N 0.67 1.05 -0.34 -3.82 3.57 0.74 -2.14 116.94 116.68 3hkk h PHE 94 Ca 0.16 -0.18 -0.14 0.00 3.53 0.00 0.00 57.97 61.34 3hkk h PHE 94 Cb 0.29 -0.27 -0.01 0.00 2.79 0.00 0.00 35.95 38.75 3hkk h PHE 94 CO 0.02 0.95 -0.35 1.96 -2.23 0.00 0.00 178.31 178.66 3hkk h GLN 95 N 0.87 0.77 0.74 1.11 4.20 -1.16 -2.59 115.11 119.06 3hkk h GLN 95 Ca 0.15 -0.37 -0.04 0.00 0.06 0.00 0.00 58.65 58.45 3hkk h GLN 95 Cb 0.57 -0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.35 3hkk h GLN 95 CO 0.03 1.00 -0.36 0.78 -0.67 0.00 0.00 178.83 179.61 3hkk h GLY 96 N 0.93 -1.04 1.10 3.46 0.00 -0.74 -3.08 103.07 103.70 3hkk h GLY 96 Ca 0.06 0.38 0.08 0.00 0.00 0.00 0.00 47.33 47.85 3hkk h GLY 96 CO 0.08 -0.38 0.41 -1.82 0.00 0.00 0.00 176.54 174.84 3hkk h TYR 97 N -1.08 0.57 -0.73 5.60 5.03 -1.44 -0.12 116.97 124.79 3hkk h TYR 97 Ca -0.10 0.01 -0.05 0.00 2.58 0.00 0.00 58.73 61.17 3hkk h TYR 97 Cb 0.78 -0.19 -0.03 0.00 1.55 0.00 0.00 36.73 38.84 3hkk h TYR 97 CO -0.01 0.29 0.27 0.00 -1.32 0.00 0.00 178.16 177.39 3hkk h ALA 98 N 1.67 0.95 -0.23 1.82 0.00 -1.47 -2.95 119.26 119.06 3hkk h ALA 98 Ca 0.28 -0.20 -0.15 0.00 0.00 0.00 0.00 54.91 54.83 3hkk h ALA 98 Cb 0.37 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.88 3hkk h ALA 98 CO -0.08 0.60 -0.45 0.00 0.00 0.00 0.00 179.25 179.32 3hkk h ARG 99 N 1.06 0.71 -1.59 0.00 3.08 -1.14 -3.45 114.38 113.06 3hkk h ARG 99 Ca 0.24 -0.46 0.10 0.00 0.07 0.00 0.00 59.98 59.93 3hkk h ARG 99 Cb 0.25 0.06 -0.24 0.00 0.08 0.00 0.00 29.97 30.12 3hkk h ARG 99 CO -0.01 1.08 0.17 0.45 -1.07 0.00 0.00 179.97 180.58 3hkk s SER 100 N -6.73 -0.74 0.27 7.04 0.15 -0.18 -5.04 113.70 108.47 3hkk s SER 100 Ca -0.12 1.11 -0.02 0.00 0.70 0.00 0.00 55.95 57.62 3hkk s SER 100 Cb 0.08 1.57 0.59 0.00 -1.71 0.00 0.00 66.02 66.55 3hkk s SER 100 CO 0.85 -0.17 1.62 0.00 1.20 0.00 0.00 173.24 176.75 3hkk h ALA 101 N 7.00 1.02 0.00 5.45 0.00 -1.82 -0.98 119.26 129.94 3hkk h ALA 101 Ca -0.23 0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 3hkk h ALA 101 Cb 1.16 0.43 -0.01 0.00 0.00 0.00 0.00 17.79 19.38 3hkk h ALA 101 CO 0.14 -0.47 -0.19 0.37 0.00 0.00 0.00 179.25 179.10 3hkk h GLN 102 N 0.12 0.00 0.00 0.00 -0.00 -1.92 -2.30 115.11 111.00 3hkk h GLN 102 Ca 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.15 3hkk h GLN 102 Cb 0.96 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.44 3hkk h GLN 102 CO -0.72 0.19 0.00 -0.07 0.00 0.00 0.00 178.83 178.23 3hkk h LEU 103 N 0.00 0.00 -1.41 -2.39 3.38 -1.41 -3.03 115.31 110.45 3hkk h LEU 103 Ca -0.00 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.91 3hkk h LEU 103 Cb 0.37 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.11 3hkk h LEU 103 CO 0.03 0.00 -0.29 0.08 0.09 0.00 0.00 178.44 178.35 3hkk h ARG 104 N 0.00 0.00 -0.23 1.13 0.11 -1.45 -3.37 114.38 110.58 3hkk h ARG 104 Ca 0.00 0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.02 3hkk h ARG 104 Cb 0.44 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.52 3hkk h ARG 104 CO 0.00 0.29 -0.09 -0.07 0.10 0.00 0.00 179.97 180.20 3hkk h LEU 105 N 0.00 0.47 0.64 0.08 3.38 -1.72 -1.81 115.31 116.35 3hkk h LEU 105 Ca -0.00 -0.39 -0.03 0.00 0.09 0.00 0.00 57.88 57.55 3hkk h LEU 105 Cb 0.57 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.19 3hkk h LEU 105 CO 0.04 0.76 -0.39 0.00 0.09 0.00 0.00 178.44 178.93 3hkk h ALA 106 N 0.73 -0.99 0.00 1.53 0.00 -1.81 -2.30 119.26 116.42 3hkk h ALA 106 Ca 0.05 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 3hkk h ALA 106 Cb 0.57 0.48 -0.00 0.00 0.00 0.00 0.00 17.79 18.84 3hkk h ALA 106 CO 0.03 -1.07 -0.03 -1.00 0.00 0.00 0.00 179.25 177.18 3hkk h PRO 107 N -0.97 0.00 -0.28 0.00 0.13 -1.78 -1.95 132.00 127.15 3hkk h PRO 107 Ca -0.08 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.03 3hkk h PRO 107 Cb 0.78 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.90 3hkk h PRO 107 CO 0.08 0.03 0.11 1.25 -0.23 0.00 0.00 178.00 179.25 3hkk h LEU 108 N 0.00 0.38 -0.61 1.56 5.85 -1.08 -1.74 115.31 119.66 3hkk h LEU 108 Ca -0.00 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.55 3hkk h LEU 108 Cb 0.37 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.28 3hkk h LEU 108 CO 0.00 0.44 0.35 1.88 -0.34 0.00 0.00 178.44 180.77 3hkk h TYR 109 N 0.30 0.82 -0.13 1.25 0.05 -0.80 -0.17 116.97 118.30 3hkk h TYR 109 Ca 0.09 -0.01 0.04 0.00 0.05 0.00 0.00 58.73 58.90 3hkk h TYR 109 Cb 0.17 -0.27 -0.04 0.00 1.01 0.00 0.00 36.73 37.60 3hkk h TYR 109 CO -0.01 0.58 -0.12 0.00 -1.05 0.00 0.00 178.16 177.56 3hkk h ALA 110 N 1.17 -0.03 -0.21 3.88 0.00 -1.42 -0.17 119.26 122.49 3hkk h ALA 110 Ca 0.22 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 3hkk h ALA 110 Cb 0.01 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3hkk h ALA 110 CO -0.04 -0.57 0.07 0.66 0.00 0.00 0.00 179.25 179.37 3hkk h SER 111 N -0.14 0.26 0.07 0.00 4.64 -1.03 -2.13 113.55 115.21 3hkk h SER 111 Ca 0.09 -0.02 -0.18 0.00 -0.47 0.00 0.00 61.79 61.21 3hkk h SER 111 Cb 0.27 -0.07 -0.00 0.00 -0.31 0.00 0.00 62.40 62.29 3hkk h SER 111 CO -0.21 0.26 -0.64 0.00 -0.87 0.00 0.00 176.83 175.36 3hkk h ALA 112 N 1.79 0.60 -0.06 5.18 0.00 -0.24 -2.07 119.26 124.46 3hkk h ALA 112 Ca 0.07 -0.56 -0.00 0.00 0.00 0.00 0.00 54.91 54.43 3hkk h ALA 112 Cb 0.09 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 3hkk h ALA 112 CO -0.01 0.71 0.03 0.00 0.00 0.00 0.00 179.25 179.99 3hkk h ARG 113 N 0.40 0.08 -0.61 0.00 3.08 -0.60 0.29 114.38 117.02 3hkk h ARG 113 Ca -0.01 -0.01 -0.04 0.00 0.07 0.00 0.00 59.98 59.99 3hkk h ARG 113 Cb 1.21 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 31.21 3hkk h ARG 113 CO 0.12 0.16 0.22 0.00 -1.07 0.00 0.00 179.97 179.40 3hkk h ALA 114 N 0.92 1.24 -0.04 0.04 0.00 -1.39 -0.51 119.26 119.52 3hkk h ALA 114 Ca 0.02 -0.18 -0.13 0.00 0.00 0.00 0.00 54.91 54.63 3hkk h ALA 114 Cb 0.10 -0.25 0.01 0.00 0.00 0.00 0.00 17.79 17.65 3hkk h ALA 114 CO -0.00 0.55 -0.47 1.25 0.00 0.00 0.00 179.25 180.58 3hkk h LEU 115 N 0.89 0.48 -1.11 0.00 5.85 -1.24 -2.45 115.31 117.74 3hkk h LEU 115 Ca 0.21 -0.71 0.06 0.00 0.84 0.00 0.00 57.88 58.27 3hkk h LEU 115 Cb 0.21 -0.15 -0.06 0.00 0.37 0.00 0.00 40.66 41.04 3hkk h LEU 115 CO -0.01 1.12 0.61 -0.50 -0.34 0.00 0.00 178.44 179.31 3hkk h TRP 116 N -0.12 1.10 -0.39 1.25 -0.00 -0.82 -1.20 115.95 115.77 3hkk h TRP 116 Ca -0.05 0.03 0.02 0.00 -0.00 0.00 0.00 58.89 58.89 3hkk h TRP 116 Cb 1.16 -0.36 -0.03 0.00 -0.00 0.00 0.00 29.16 29.93 3hkk h TRP 116 CO 0.14 0.59 0.22 1.25 -0.00 0.00 0.00 178.44 180.63 3hkk h LEU 117 N 1.09 0.34 -1.22 -4.49 5.85 -1.01 0.40 115.31 116.27 3hkk h LEU 117 Ca 0.39 0.01 0.00 0.00 0.84 0.00 0.00 57.88 59.12 3hkk h LEU 117 Cb 0.15 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.08 3hkk h LEU 117 CO -0.14 0.25 0.46 -0.07 -0.34 0.00 0.00 178.44 178.59 3hkk h LEU 118 N 0.44 0.87 -0.10 2.25 3.38 -0.88 -0.37 115.31 120.90 3hkk h LEU 118 Ca 0.16 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.09 3hkk h LEU 118 Cb 0.03 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.56 3hkk h LEU 118 CO -0.09 0.66 0.05 0.58 0.09 0.00 0.00 178.44 179.73 3hkk h VAL 119 N 1.01 1.10 -0.36 1.22 2.07 -0.80 -0.22 116.25 120.27 3hkk h VAL 119 Ca 0.27 -0.27 0.07 0.00 0.82 0.00 0.00 66.70 67.59 3hkk h VAL 119 Cb -0.07 1.09 -0.07 0.00 -1.52 0.00 0.00 31.29 30.73 3hkk h VAL 119 CO -0.05 0.08 -0.08 0.00 0.02 0.00 0.00 177.57 177.54 3hkk h ALA 120 N 0.95 0.24 -0.42 1.67 0.00 -0.10 0.43 119.26 122.03 3hkk h ALA 120 Ca 0.03 0.14 0.01 0.00 0.00 0.00 0.00 54.91 55.09 3hkk h ALA 120 Cb 0.09 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 3hkk h ALA 120 CO -0.01 -0.45 0.28 -0.07 0.00 0.00 0.00 179.25 179.00 3hkk h LEU 121 N 0.01 0.47 -0.01 0.00 3.38 -0.98 -0.07 115.31 118.12 3hkk h LEU 121 Ca 0.17 -0.01 0.03 0.00 0.09 0.00 0.00 57.88 58.16 3hkk h LEU 121 Cb 0.26 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 40.86 3hkk h LEU 121 CO -0.36 0.34 -0.17 0.00 0.09 0.00 0.00 178.44 178.34 3hkk h ALA 122 N 1.16 -0.20 -0.69 1.53 0.00 -0.44 -0.90 119.26 119.72 3hkk h ALA 122 Ca 0.16 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.12 3hkk h ALA 122 Cb -0.06 0.30 -0.05 0.00 0.00 0.00 0.00 17.79 17.98 3hkk h ALA 122 CO -0.04 -0.66 0.41 0.00 0.00 0.00 0.00 179.25 178.97 3hkk h ALA 123 N 0.66 0.92 -0.01 0.00 0.00 -0.60 -2.04 119.26 118.18 3hkk h ALA 123 Ca 0.06 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 3hkk h ALA 123 Cb 0.35 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 3hkk h ALA 123 CO -0.17 0.15 0.00 -0.07 0.00 0.00 0.00 179.25 179.16 3hkk h LEU 124 N 0.79 0.01 -0.63 0.00 3.38 -0.74 -0.75 115.31 117.37 3hkk h LEU 124 Ca 0.29 -0.06 0.12 0.00 0.09 0.00 0.00 57.88 58.32 3hkk h LEU 124 Cb 0.10 -0.00 -0.09 0.00 0.09 0.00 0.00 40.66 40.76 3hkk h LEU 124 CO -0.14 0.06 0.16 1.23 0.09 0.00 0.00 178.44 179.85 3hkk h GLY 125 N -0.05 0.84 1.70 0.83 0.00 -1.00 -0.44 103.07 104.94 3hkk h GLY 125 Ca 0.00 -0.05 -0.16 0.00 0.00 0.00 0.00 47.33 47.12 3hkk h GLY 125 CO -0.00 -0.11 -0.63 1.41 0.00 0.00 0.00 176.54 177.21 3hkk h LEU 126 N 0.30 0.35 0.31 3.11 3.38 -1.14 -1.60 115.31 120.01 3hkk h LEU 126 Ca 0.33 -0.21 0.00 0.00 0.09 0.00 0.00 57.88 58.10 3hkk h LEU 126 Cb 0.49 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 3hkk h LEU 126 CO -0.40 0.89 -0.33 -0.07 0.09 0.00 0.00 178.44 178.62 3hkk h LEU 127 N 0.22 -0.89 -1.14 1.67 3.38 -0.79 -0.25 115.31 117.51 3hkk h LEU 127 Ca -0.01 0.08 0.23 0.00 0.09 0.00 0.00 57.88 58.27 3hkk h LEU 127 Cb 1.16 0.30 -0.11 0.00 0.09 0.00 0.00 40.66 42.11 3hkk h LEU 127 CO 0.10 -0.46 0.62 0.00 0.09 0.00 0.00 178.44 178.80 3hkk h ALA 128 N -0.14 1.90 -0.02 1.53 0.00 -0.88 0.17 119.26 121.82 3hkk h ALA 128 Ca -0.01 0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 3hkk h ALA 128 Cb 0.62 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.40 3hkk h ALA 128 CO -0.07 -0.31 -0.37 1.25 0.00 0.00 0.00 179.25 179.75 3hkk h HIS 129 N 0.58 0.41 0.00 0.00 -0.00 -1.04 -3.39 115.15 111.70 3hkk h HIS 129 Ca 0.60 -0.21 -0.21 0.00 -0.00 0.00 0.00 60.37 60.55 3hkk h HIS 129 Cb 1.20 -0.05 -0.04 0.00 -0.00 0.00 0.00 27.41 28.52 3hkk h HIS 129 CO -0.00 0.99 -1.54 1.19 -0.00 0.00 0.00 177.93 178.57 3hkk n PHE 130 N -4.41 0.95 0.09 5.26 3.72 -0.13 -4.60 117.46 118.35 3hkk n PHE 130 Ca -0.10 0.32 -0.12 0.00 -0.05 0.00 0.00 57.45 57.50 3hkk n PHE 130 Cb 0.55 -1.11 -0.08 0.00 -0.94 0.00 0.00 39.48 37.90 3hkk n PHE 130 CO 0.00 0.00 0.00 1.25 -0.05 0.00 0.00 176.76 177.96 3hkk h LEU 131 N 0.00 -0.23 -0.24 4.37 5.85 -0.88 -2.68 115.31 121.51 3hkk h LEU 131 Ca -0.21 -0.28 0.02 0.00 0.84 0.00 0.00 57.88 58.25 3hkk h LEU 131 Cb 1.73 0.06 -0.03 0.00 0.37 0.00 0.00 40.66 42.79 3hkk h LEU 131 CO 0.05 0.20 -0.14 -2.65 -0.34 0.00 0.00 178.44 175.56 3hkk n PRO 132 N -5.02 -0.11 0.28 5.25 -0.01 -1.26 -0.80 135.00 133.33 3hkk n PRO 132 Ca -0.09 0.96 0.11 0.00 -0.01 0.00 0.00 63.50 64.48 3hkk n PRO 132 Cb 0.26 -1.44 0.76 0.00 -0.01 0.00 0.00 33.50 33.07 3hkk n PRO 132 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 3hkk h ALA 133 N -0.49 1.75 -0.10 3.55 0.00 -1.83 -0.63 119.26 121.51 3hkk h ALA 133 Ca 0.04 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.86 3hkk h ALA 133 Cb 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.89 3hkk h ALA 133 CO -0.22 0.02 -0.21 0.00 0.00 0.00 0.00 179.25 178.83 3hkk h ALA 134 N 1.99 0.16 -0.54 0.00 0.00 -0.96 -2.29 119.26 117.62 3hkk h ALA 134 Ca -0.00 -0.38 -0.10 0.00 0.00 0.00 0.00 54.91 54.44 3hkk h ALA 134 Cb 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 3hkk h ALA 134 CO 0.00 0.12 -0.04 -0.07 0.00 0.00 0.00 179.25 179.26 3hkk h LEU 135 N -0.12 0.97 0.22 0.00 3.38 -0.40 -1.90 115.31 117.47 3hkk h LEU 135 Ca 0.00 -0.32 0.00 0.00 0.09 0.00 0.00 57.88 57.65 3hkk h LEU 135 Cb 0.81 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.28 3hkk h LEU 135 CO 0.05 1.06 -0.19 -0.09 0.09 0.00 0.00 178.44 179.35 3hkk h ARG 136 N 0.85 -0.42 -0.97 1.13 2.43 -1.18 -1.30 114.38 114.93 3hkk h ARG 136 Ca 0.15 0.03 0.12 0.00 -0.81 0.00 0.00 59.98 59.46 3hkk h ARG 136 Cb 0.59 0.09 -0.08 0.00 -0.42 0.00 0.00 29.97 30.15 3hkk h ARG 136 CO 0.04 -0.28 0.62 0.00 -1.51 0.00 0.00 179.97 178.83 3hkk h ALA 137 N 0.30 1.59 0.41 2.80 0.00 -1.30 0.12 119.26 123.17 3hkk h ALA 137 Ca -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 3hkk h ALA 137 Cb 0.39 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.99 3hkk h ALA 137 CO -0.03 0.18 -0.19 0.00 0.00 0.00 0.00 179.25 179.20 3hkk h ALA 138 N 1.55 -0.54 -0.78 0.00 0.00 -1.10 -2.92 119.26 115.46 3hkk h ALA 138 Ca 0.47 -0.13 0.05 0.00 0.00 0.00 0.00 54.91 55.30 3hkk h ALA 138 Cb 0.51 0.21 -0.05 0.00 0.00 0.00 0.00 17.79 18.45 3hkk h ALA 138 CO -0.24 -0.78 0.48 -0.07 0.00 0.00 0.00 179.25 178.64 3hkk h LEU 139 N -0.60 0.77 -0.67 0.00 3.38 -0.57 -2.51 115.31 115.11 3hkk h LEU 139 Ca -0.06 0.01 0.09 0.00 0.09 0.00 0.00 57.88 58.02 3hkk h LEU 139 Cb 0.45 -0.15 -0.07 0.00 0.09 0.00 0.00 40.66 40.98 3hkk h LEU 139 CO 0.09 0.51 0.31 -0.07 0.09 0.00 0.00 178.44 179.37 3hkk h LEU 140 N 0.91 0.39 -1.54 1.67 3.38 -0.76 -1.01 115.31 118.34 3hkk h LEU 140 Ca 0.33 0.07 0.17 0.00 0.09 0.00 0.00 57.88 58.54 3hkk h LEU 140 Cb 0.11 0.01 -0.06 0.00 0.09 0.00 0.00 40.66 40.81 3hkk h LEU 140 CO -0.15 0.22 0.55 1.23 0.09 0.00 0.00 178.44 180.38 3hkk h GLY 141 N 0.54 0.79 1.70 0.83 0.00 -1.25 -1.32 103.07 104.36 3hkk h GLY 141 Ca 0.33 -0.19 0.00 0.00 0.00 0.00 0.00 47.33 47.48 3hkk h GLY 141 CO -0.28 0.04 0.00 0.54 0.00 0.00 0.00 176.54 176.84 3hkk n ARG 142 N -4.49 0.25 -3.20 4.80 5.12 -0.40 -4.44 116.66 114.30 3hkk n ARG 142 Ca 0.17 0.06 -0.41 0.00 -1.93 0.00 0.00 57.85 55.73 3hkk n ARG 142 Cb 0.60 -1.50 -0.07 0.00 -1.16 0.00 0.00 32.46 30.32 3hkk n ARG 142 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 3hkk s LEU 143 N -2.70 4.31 -0.05 0.55 1.43 -0.50 -2.03 118.68 119.69 3hkk s LEU 143 Ca 0.20 0.04 0.06 0.00 -1.03 0.00 0.00 54.13 53.40 3hkk s LEU 143 Cb 0.17 -2.65 -0.02 0.00 0.03 0.00 0.00 46.19 43.72 3hkk s LEU 143 CO 0.41 -0.51 -0.22 -0.60 0.23 0.00 0.00 176.35 175.65 3hkk s ARG 144 N 2.49 2.49 0.00 1.70 3.52 -1.26 -4.99 118.95 122.89 3hkk s ARG 144 Ca 0.20 -0.86 0.00 0.00 -0.13 0.00 0.00 55.73 54.95 3hkk s ARG 144 Cb -0.15 -2.21 0.00 0.00 -1.56 0.00 0.00 34.95 31.03 3hkk s ARG 144 CO 0.14 0.46 0.00 0.25 -0.81 0.00 0.00 175.30 175.34