#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k4d s ALA 23 N 0.00 2.50 0.01 -0.43 0.00 -1.26 -4.89 121.76 117.69 1k4d s ALA 23 Ca 0.00 0.54 -0.02 0.00 0.00 0.00 0.00 51.96 52.48 1k4d s ALA 23 Cb 0.00 -3.31 -0.01 0.00 0.00 0.00 0.00 23.12 19.80 1k4d s ALA 23 CO 0.00 -1.23 1.03 1.25 0.00 0.00 0.00 175.76 176.81 1k4d h LEU 24 N 0.09 -0.08 -0.98 0.00 5.85 -2.05 -2.11 115.31 116.04 1k4d h LEU 24 Ca -0.47 0.01 0.33 0.00 0.84 0.00 0.00 57.88 58.59 1k4d h LEU 24 Cb 1.24 0.03 -0.17 0.00 0.37 0.00 0.00 40.66 42.14 1k4d h LEU 24 CO 0.54 -0.03 0.38 1.12 -0.34 0.00 0.00 178.44 180.11 1k4d h HIS 25 N -0.04 0.57 -0.51 1.25 2.07 -1.96 0.60 115.15 117.13 1k4d h HIS 25 Ca -0.00 0.05 -0.12 0.00 -2.85 0.00 0.00 60.37 57.45 1k4d h HIS 25 Cb 0.04 -0.09 -0.02 0.00 2.57 0.00 0.00 27.41 29.91 1k4d h HIS 25 CO -0.28 -0.35 -0.14 -1.49 -3.07 0.00 0.00 177.93 172.60 1k4d h TRP 26 N 0.12 1.10 0.03 6.12 -0.00 -1.88 -1.51 115.95 119.92 1k4d h TRP 26 Ca 0.71 -0.23 -0.00 0.00 -0.00 0.00 0.00 58.89 59.37 1k4d h TRP 26 Cb 1.68 -0.27 0.00 0.00 -0.00 0.00 0.00 29.16 30.57 1k4d h TRP 26 CO -0.17 1.04 -0.02 0.00 -0.00 0.00 0.00 178.44 179.30 1k4d h ARG 27 N 0.86 -0.04 -0.58 0.49 3.08 0.73 -2.42 114.38 116.50 1k4d h ARG 27 Ca 0.13 0.00 0.12 0.00 0.07 0.00 0.00 59.98 60.30 1k4d h ARG 27 Cb 0.70 0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.72 1k4d h ARG 27 CO 0.05 0.29 0.40 0.00 -1.07 0.00 0.00 179.97 179.64 1k4d h ALA 28 N 0.57 2.18 0.34 0.04 0.00 -0.58 -0.33 119.26 121.48 1k4d h ALA 28 Ca -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1k4d h ALA 28 Cb 0.35 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.11 1k4d h ALA 28 CO 0.01 -0.32 -0.16 0.00 0.00 0.00 0.00 179.25 178.77 1k4d h ALA 29 N 1.71 -0.45 -0.42 0.00 0.00 -1.03 0.49 119.26 119.56 1k4d h ALA 29 Ca 0.27 -0.18 0.08 0.00 0.00 0.00 0.00 54.91 55.09 1k4d h ALA 29 Cb 0.71 0.17 -0.08 0.00 0.00 0.00 0.00 17.79 18.60 1k4d h ALA 29 CO -0.06 -0.60 -0.06 0.78 0.00 0.00 0.00 179.25 179.30 1k4d h GLY 30 N -0.75 0.36 0.41 0.00 0.00 -0.85 0.22 103.07 102.46 1k4d h GLY 30 Ca -0.05 0.10 0.10 0.00 0.00 0.00 0.00 47.33 47.48 1k4d h GLY 30 CO 0.08 -0.14 0.28 0.00 0.00 0.00 0.00 176.54 176.75 1k4d h ALA 31 N 1.40 0.87 -0.85 3.60 0.00 -1.01 0.59 119.26 123.86 1k4d h ALA 31 Ca 0.21 0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1k4d h ALA 31 Cb 0.31 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 1k4d h ALA 31 CO -0.40 -0.14 0.55 0.00 0.00 0.00 0.00 179.25 179.26 1k4d h ALA 32 N 1.43 1.36 -0.31 0.00 0.00 0.15 0.13 119.26 122.01 1k4d h ALA 32 Ca 0.33 -0.07 -0.11 0.00 0.00 0.00 0.00 54.91 55.05 1k4d h ALA 32 Cb 0.38 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1k4d h ALA 32 CO -0.29 0.58 -0.26 1.15 0.00 0.00 0.00 179.25 180.42 1k4d h THR 33 N 1.16 1.27 -0.08 0.00 2.02 0.14 -1.05 112.91 116.38 1k4d h THR 33 Ca 0.31 -1.35 -0.12 0.00 0.77 0.00 0.00 66.41 66.03 1k4d h THR 33 Cb -0.10 1.32 0.01 0.00 -1.74 0.00 0.00 68.15 67.63 1k4d h THR 33 CO -0.06 0.44 -0.40 0.58 0.37 0.00 0.00 175.52 176.44 1k4d h VAL 34 N 0.54 1.40 -0.74 3.16 2.07 -0.34 -2.41 116.25 119.94 1k4d h VAL 34 Ca 0.07 -1.79 -0.02 0.00 0.82 0.00 0.00 66.70 65.79 1k4d h VAL 34 Cb 0.74 2.30 -0.03 0.00 -1.52 0.00 0.00 31.29 32.77 1k4d h VAL 34 CO 0.06 0.52 0.40 -0.07 0.02 0.00 0.00 177.57 178.50 1k4d h LEU 35 N -0.05 0.92 -0.02 2.57 3.38 -0.74 -1.57 115.31 119.81 1k4d h LEU 35 Ca -0.03 -0.10 0.01 0.00 0.09 0.00 0.00 57.88 57.85 1k4d h LEU 35 Cb 1.06 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.57 1k4d h LEU 35 CO 0.08 0.76 -0.02 0.25 0.09 0.00 0.00 178.44 179.60 1k4d h LEU 36 N 1.02 -0.05 -0.88 1.67 5.85 -1.20 0.40 115.31 122.12 1k4d h LEU 36 Ca 0.26 0.01 0.07 0.00 0.84 0.00 0.00 57.88 59.06 1k4d h LEU 36 Cb 0.04 0.02 -0.07 0.00 0.37 0.00 0.00 40.66 41.03 1k4d h LEU 36 CO -0.04 -0.02 0.55 0.58 -0.34 0.00 0.00 178.44 179.16 1k4d h VAL 37 N -0.02 1.01 -0.55 1.05 2.07 -1.23 0.40 116.25 118.98 1k4d h VAL 37 Ca 0.01 -0.33 -0.11 0.00 0.82 0.00 0.00 66.70 67.09 1k4d h VAL 37 Cb 0.04 -0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 29.75 1k4d h VAL 37 CO -0.03 0.18 -0.09 0.40 0.02 0.00 0.00 177.57 178.05 1k4d h ILE 38 N 0.97 1.27 -0.58 4.57 2.04 -0.64 -2.17 117.51 122.96 1k4d h ILE 38 Ca 0.40 -1.24 -0.09 0.00 1.00 0.00 0.00 64.86 64.93 1k4d h ILE 38 Cb 0.23 0.94 -0.02 0.00 -0.74 0.00 0.00 36.82 37.23 1k4d h ILE 38 CO -0.20 0.44 0.02 0.58 0.00 0.00 0.00 178.15 178.99 1k4d h VAL 39 N 0.91 1.26 -0.04 1.67 2.07 0.11 -0.83 116.25 121.40 1k4d h VAL 39 Ca 0.15 -1.10 0.00 0.00 0.82 0.00 0.00 66.70 66.57 1k4d h VAL 39 Cb 0.65 0.80 -0.01 0.00 -1.52 0.00 0.00 31.29 31.21 1k4d h VAL 39 CO 0.05 0.40 0.01 -0.07 0.02 0.00 0.00 177.57 177.97 1k4d h LEU 40 N 0.91 0.00 0.32 2.57 3.38 0.02 0.44 115.31 122.97 1k4d h LEU 40 Ca 0.17 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.13 1k4d h LEU 40 Cb 0.51 0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.27 1k4d h LEU 40 CO 0.02 0.01 -0.16 -0.07 0.09 0.00 0.00 178.44 178.34 1k4d h LEU 41 N 0.03 -0.37 -0.98 1.67 3.38 -1.29 0.47 115.31 118.21 1k4d h LEU 41 Ca 0.02 -0.10 0.01 0.00 0.09 0.00 0.00 57.88 57.91 1k4d h LEU 41 Cb 0.01 0.10 -0.05 0.00 0.09 0.00 0.00 40.66 40.81 1k4d h LEU 41 CO -0.03 -0.12 0.65 0.00 0.09 0.00 0.00 178.44 179.04 1k4d h ALA 42 N 0.00 1.25 -0.82 1.53 0.00 -1.12 -1.67 119.26 118.43 1k4d h ALA 42 Ca -0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 1k4d h ALA 42 Cb 0.44 -0.39 -0.04 0.00 0.00 0.00 0.00 17.79 17.80 1k4d h ALA 42 CO 0.07 0.63 0.49 0.78 0.00 0.00 0.00 179.25 181.22 1k4d h GLY 43 N 1.32 1.20 0.95 0.00 0.00 0.06 0.56 103.07 107.16 1k4d h GLY 43 Ca 0.36 -0.51 -0.04 0.00 0.00 0.00 0.00 47.33 47.15 1k4d h GLY 43 CO -0.08 0.49 0.13 1.76 0.00 0.00 0.00 176.54 178.84 1k4d h SER 44 N 1.13 0.64 -0.17 0.19 0.02 -0.16 -0.30 113.55 114.90 1k4d h SER 44 Ca 0.29 -0.21 -0.02 0.00 -0.84 0.00 0.00 61.79 61.02 1k4d h SER 44 Cb -0.03 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.33 1k4d h SER 44 CO -0.05 0.68 0.05 0.22 -1.14 0.00 0.00 176.83 176.58 1k4d h TYR 45 N 0.56 0.28 -0.19 3.45 3.20 -1.03 -2.97 116.97 120.27 1k4d h TYR 45 Ca 0.14 -0.03 -0.10 0.00 3.14 0.00 0.00 58.73 61.88 1k4d h TYR 45 Cb 0.27 -0.08 -0.01 0.00 1.54 0.00 0.00 36.73 38.45 1k4d h TYR 45 CO 0.01 0.40 -0.30 -0.07 -1.64 0.00 0.00 178.16 176.56 1k4d h LEU 46 N 0.09 0.38 -0.48 2.82 3.38 -0.81 -2.62 115.31 118.07 1k4d h LEU 46 Ca 0.05 -0.13 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 1k4d h LEU 46 Cb 0.25 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 1k4d h LEU 46 CO -0.00 0.67 0.20 0.00 0.09 0.00 0.00 178.44 179.40 1k4d h ALA 47 N 1.36 0.62 -0.54 1.53 0.00 -1.01 0.19 119.26 121.43 1k4d h ALA 47 Ca 0.04 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.78 1k4d h ALA 47 Cb 0.69 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1k4d h ALA 47 CO 0.05 0.21 0.18 0.28 0.00 0.00 0.00 179.25 179.98 1k4d h VAL 48 N 0.63 1.23 -0.89 0.00 2.07 -1.42 0.17 116.25 118.04 1k4d h VAL 48 Ca 0.16 -0.75 0.00 0.00 0.82 0.00 0.00 66.70 66.93 1k4d h VAL 48 Cb 0.17 0.71 -0.04 0.00 -1.52 0.00 0.00 31.29 30.61 1k4d h VAL 48 CO -0.02 0.28 0.58 0.25 0.02 0.00 0.00 177.57 178.68 1k4d h LEU 49 N 0.73 1.04 -0.00 2.57 5.85 -1.17 -1.58 115.31 122.75 1k4d h LEU 49 Ca 0.17 -0.04 -0.25 0.00 0.84 0.00 0.00 57.88 58.61 1k4d h LEU 49 Cb 0.25 -0.26 -0.00 0.00 0.37 0.00 0.00 40.66 41.02 1k4d h LEU 49 CO -0.01 0.77 -1.10 0.00 -0.34 0.00 0.00 178.44 177.75 1k4d h ALA 50 N 1.42 0.24 0.11 1.25 0.00 -0.44 -3.37 119.26 118.47 1k4d h ALA 50 Ca 0.32 -0.84 -0.31 0.00 0.00 0.00 0.00 54.91 54.09 1k4d h ALA 50 Cb -0.11 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 1k4d h ALA 50 CO -0.07 0.98 -1.54 0.93 0.00 0.00 0.00 179.25 179.55 1k4d h GLU 51 N 0.09 0.24 -6.87 0.00 4.39 -0.50 -3.44 114.58 108.49 1k4d h GLU 51 Ca -0.09 -0.40 -0.53 0.00 0.34 0.00 0.00 59.36 58.67 1k4d h GLU 51 Cb 1.81 0.15 0.09 0.00 -0.10 0.00 0.00 28.75 30.70 1k4d h GLU 51 CO 0.18 1.09 0.78 1.03 -1.16 0.00 0.00 179.01 180.93 1k4d s ARG 52 N -2.62 4.17 0.00 2.33 0.52 -0.61 -1.67 118.95 121.07 1k4d s ARG 52 Ca -0.09 2.49 0.00 0.00 -0.52 0.00 0.00 55.73 57.61 1k4d s ARG 52 Cb 0.07 -3.02 0.00 0.00 0.52 0.00 0.00 34.95 32.52 1k4d s ARG 52 CO 0.85 -0.49 0.00 0.41 0.02 0.00 0.00 175.30 176.08 1k4d n GLY 53 N 1.19 1.90 3.27 -3.53 0.00 -1.26 -4.97 105.19 101.79 1k4d n GLY 53 Ca 0.03 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.66 1k4d n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k4d s ALA 54 N -2.33 3.25 0.20 4.61 0.00 -0.67 -5.06 121.76 121.75 1k4d s ALA 54 Ca 0.00 -2.07 -0.32 0.00 0.00 0.00 0.00 51.96 49.57 1k4d s ALA 54 Cb 0.00 -2.58 -0.14 0.00 0.00 0.00 0.00 23.12 20.39 1k4d s ALA 54 CO 0.00 -1.59 1.35 -0.35 0.00 0.00 0.00 175.76 175.17 1k4d n PRO 55 N 4.90 1.71 0.00 0.00 -0.04 -1.26 -1.21 135.00 139.09 1k4d n PRO 55 Ca -0.10 0.61 0.00 0.00 -0.04 0.00 0.00 63.50 63.97 1k4d n PRO 55 Cb 0.43 -2.23 0.00 0.00 -0.04 0.00 0.00 33.50 31.67 1k4d n PRO 55 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1k4d n GLY 56 N 2.29 3.42 3.76 0.55 0.00 -1.26 -5.06 105.19 108.89 1k4d n GLY 56 Ca 0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.74 1k4d n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k4d s ALA 57 N -2.79 3.70 -0.29 4.61 0.00 -0.35 -4.92 121.76 121.71 1k4d s ALA 57 Ca 0.00 1.55 0.09 0.00 0.00 0.00 0.00 51.96 53.60 1k4d s ALA 57 Cb 0.00 -3.63 -0.11 0.00 0.00 0.00 0.00 23.12 19.38 1k4d s ALA 57 CO 0.00 -0.98 0.32 1.04 0.00 0.00 0.00 175.76 176.14 1k4d n GLN 58 N 1.78 2.93 -1.94 0.00 6.02 -1.26 -4.70 117.38 120.22 1k4d n GLN 58 Ca 0.06 -0.03 -0.40 0.00 -0.01 0.00 0.00 57.00 56.62 1k4d n GLN 58 Cb 0.38 -1.01 -0.01 0.00 1.02 0.00 0.00 30.24 30.63 1k4d n GLN 58 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 1k4d n LEU 59 N -1.39 7.83 -0.01 1.08 7.94 -1.26 -4.54 117.00 126.65 1k4d n LEU 59 Ca 0.01 -4.72 0.01 0.00 -1.11 0.00 0.00 56.01 50.19 1k4d n LEU 59 Cb 0.17 -1.43 0.01 0.00 0.53 0.00 0.00 43.42 42.69 1k4d n LEU 59 CO 0.18 1.88 0.47 2.30 -1.11 0.00 0.00 177.39 181.11 1k4d n ILE 60 N 2.52 0.91 -4.24 1.96 -5.35 -1.26 -4.07 119.36 109.83 1k4d n ILE 60 Ca 0.60 -0.93 -0.17 0.00 -0.27 0.00 0.00 62.75 61.98 1k4d n ILE 60 Cb 0.27 0.52 -0.14 0.00 -1.74 0.00 0.00 39.64 38.56 1k4d n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1k4d s THR 61 N -0.97 0.64 0.20 7.28 -4.23 -1.26 -4.95 115.64 112.34 1k4d s THR 61 Ca 0.02 -0.57 -0.11 0.00 -1.18 0.00 0.00 61.69 59.85 1k4d s THR 61 Cb 0.02 -0.58 0.13 0.00 1.34 0.00 0.00 72.50 73.41 1k4d s THR 61 CO 0.00 0.03 1.85 1.88 -0.54 0.00 0.00 174.62 177.83 1k4d h TYR 62 N 5.51 0.91 -0.30 3.99 -1.99 -1.95 -1.81 116.97 121.33 1k4d h TYR 62 Ca -0.32 0.00 0.02 0.00 2.00 0.00 0.00 58.73 60.43 1k4d h TYR 62 Cb 1.19 -0.30 -0.02 0.00 2.00 0.00 0.00 36.73 39.59 1k4d h TYR 62 CO 0.47 0.61 0.16 -1.35 -0.00 0.00 0.00 178.16 178.06 1k4d h PRO 63 N 0.95 0.33 0.00 4.88 0.11 -1.98 -0.78 132.00 135.52 1k4d h PRO 63 Ca 0.25 -0.02 -0.14 0.00 0.11 0.00 0.00 66.00 66.20 1k4d h PRO 63 Cb -0.05 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 30.97 1k4d h PRO 63 CO -0.05 0.22 -0.67 0.07 -0.21 0.00 0.00 178.00 177.36 1k4d h ARG 64 N 0.34 0.00 -0.61 1.05 0.11 -1.98 -2.57 114.38 110.73 1k4d h ARG 64 Ca 0.12 0.00 -0.03 0.00 0.10 0.00 0.00 59.98 60.18 1k4d h ARG 64 Cb 0.02 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.07 1k4d h ARG 64 CO -0.07 0.67 0.28 0.00 0.10 0.00 0.00 179.97 180.95 1k4d h ALA 65 N 1.33 1.34 -0.18 0.08 0.00 -1.00 0.39 119.26 121.22 1k4d h ALA 65 Ca -0.01 -0.13 -0.13 0.00 0.00 0.00 0.00 54.91 54.64 1k4d h ALA 65 Cb 1.22 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 1k4d h ALA 65 CO 0.09 0.51 -0.44 1.25 0.00 0.00 0.00 179.25 180.66 1k4d h LEU 66 N 0.86 0.46 -0.45 0.00 5.85 -0.84 0.77 115.31 121.96 1k4d h LEU 66 Ca 0.21 -0.21 -0.08 0.00 0.84 0.00 0.00 57.88 58.64 1k4d h LEU 66 Cb 0.11 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.00 1k4d h LEU 66 CO -0.03 0.84 -0.02 -0.25 -0.34 0.00 0.00 178.44 178.65 1k4d h TRP 67 N 0.36 0.89 -0.79 1.25 -0.00 -0.93 -2.10 115.95 114.62 1k4d h TRP 67 Ca 0.03 -0.16 0.02 0.00 -0.00 0.00 0.00 58.89 58.77 1k4d h TRP 67 Cb 0.91 -0.23 -0.04 0.00 -0.00 0.00 0.00 29.16 29.80 1k4d h TRP 67 CO 0.03 0.87 0.52 2.35 -0.00 0.00 0.00 178.44 182.20 1k4d h TRP 68 N 0.66 0.98 -0.84 2.65 7.01 0.18 -0.85 115.95 125.73 1k4d h TRP 68 Ca 0.13 0.02 -0.02 0.00 2.11 0.00 0.00 58.89 61.13 1k4d h TRP 68 Cb 0.52 -0.33 -0.04 0.00 -2.10 0.00 0.00 29.16 27.22 1k4d h TRP 68 CO 0.04 0.59 0.46 0.77 -2.79 0.00 0.00 178.44 177.51 1k4d h SER 69 N 1.04 1.05 -0.36 2.65 0.02 -0.51 -0.22 113.55 117.22 1k4d h SER 69 Ca 0.30 -0.10 -0.09 0.00 -0.84 0.00 0.00 61.79 61.06 1k4d h SER 69 Cb -0.07 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.20 1k4d h SER 69 CO -0.08 0.85 -0.13 0.58 -1.14 0.00 0.00 176.83 176.90 1k4d h VAL 70 N 1.17 1.28 -0.64 2.27 2.07 -0.90 -1.40 116.25 120.10 1k4d h VAL 70 Ca 0.29 -1.24 0.03 0.00 0.82 0.00 0.00 66.70 66.61 1k4d h VAL 70 Cb 0.03 1.34 -0.04 0.00 -1.52 0.00 0.00 31.29 31.10 1k4d h VAL 70 CO -0.05 0.41 0.38 -0.33 0.02 0.00 0.00 177.57 178.00 1k4d h GLU 71 N 0.51 0.72 -0.21 1.57 5.08 -0.81 -2.08 114.58 119.36 1k4d h GLU 71 Ca 0.08 -0.04 -0.03 0.00 -1.00 0.00 0.00 59.36 58.37 1k4d h GLU 71 Cb 0.66 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.74 1k4d h GLU 71 CO 0.04 0.48 0.01 1.15 -1.00 0.00 0.00 179.01 179.69 1k4d h THR 72 N 0.74 1.25 -0.37 1.13 2.02 -0.96 -0.45 112.91 116.27 1k4d h THR 72 Ca 0.26 -0.84 -0.01 0.00 0.77 0.00 0.00 66.41 66.59 1k4d h THR 72 Cb 0.06 1.39 -0.02 0.00 -1.74 0.00 0.00 68.15 67.84 1k4d h THR 72 CO -0.12 0.26 0.18 0.00 0.37 0.00 0.00 175.52 176.21 1k4d h ALA 73 N 0.80 1.62 -0.00 6.16 0.00 -1.01 -2.45 119.26 124.38 1k4d h ALA 73 Ca 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1k4d h ALA 73 Cb 0.37 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1k4d h ALA 73 CO 0.01 0.31 -0.61 0.25 0.00 0.00 0.00 179.25 179.21 1k4d n THR 74 N -4.42 0.00 -3.81 0.00 -2.24 -0.80 -3.82 114.28 99.18 1k4d n THR 74 Ca 0.02 -0.02 -0.28 0.00 -2.27 0.00 0.00 64.05 61.50 1k4d n THR 74 Cb 0.11 0.50 0.04 0.00 -2.10 0.00 0.00 70.33 68.89 1k4d n THR 74 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1k4d n THR 75 N -1.36 -2.45 0.22 4.28 -2.24 -0.22 -4.87 114.28 107.64 1k4d n THR 75 Ca 0.06 -0.03 0.10 0.00 -2.27 0.00 0.00 64.05 61.91 1k4d n THR 75 Cb 0.34 -3.24 0.49 0.00 -2.10 0.00 0.00 70.33 65.82 1k4d n THR 75 CO 0.00 0.00 0.00 1.62 -0.57 0.00 0.00 175.07 176.12 1k4d h VAL 76 N -2.27 0.63 -4.46 2.28 3.04 -1.74 -3.48 116.25 110.25 1k4d h VAL 76 Ca -0.58 -1.08 -0.27 0.00 -1.01 0.00 0.00 66.70 63.76 1k4d h VAL 76 Cb 1.37 1.71 0.10 0.00 -2.01 0.00 0.00 31.29 32.47 1k4d h VAL 76 CO 0.63 0.23 -0.49 0.61 -1.01 0.00 0.00 177.57 177.54 1k4d n GLY 77 N -0.01 -0.11 0.18 3.17 0.00 -1.26 -4.94 105.19 102.21 1k4d n GLY 77 Ca -0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 46.02 45.92 1k4d n GLY 77 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1k4d h TYR 78 N -1.82 0.42 -0.56 1.61 0.99 -1.93 -3.47 116.97 112.21 1k4d h TYR 78 Ca -0.41 -0.17 -0.13 0.00 2.00 0.00 0.00 58.73 60.03 1k4d h TYR 78 Cb 1.26 -0.07 -0.03 0.00 1.00 0.00 0.00 36.73 38.88 1k4d h TYR 78 CO 0.35 0.87 -0.14 0.41 -0.00 0.00 0.00 178.16 179.65 1k4d n GLY 79 N 0.35 0.56 0.09 3.88 0.00 -1.26 -4.92 105.19 103.88 1k4d n GLY 79 Ca -0.03 -0.70 0.12 0.00 0.00 0.00 0.00 46.02 45.40 1k4d n GLY 79 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1k4d h ASP 80 N 0.00 0.00 -4.05 1.61 2.03 -2.04 -3.47 116.42 110.51 1k4d h ASP 80 Ca -0.14 -0.12 -0.14 0.00 -0.73 0.00 0.00 57.03 55.90 1k4d h ASP 80 Cb 0.70 0.00 -0.24 0.00 -0.83 0.00 0.00 39.33 38.96 1k4d h ASP 80 CO 0.19 0.06 -0.35 -0.76 -1.03 0.00 0.00 179.24 177.35 1k4d s LEU 81 N -4.79 0.84 -0.17 0.15 1.43 -1.26 -5.07 118.68 109.81 1k4d s LEU 81 Ca 0.03 0.52 -0.30 0.00 -1.03 0.00 0.00 54.13 53.35 1k4d s LEU 81 Cb 0.11 1.09 0.12 0.00 0.03 0.00 0.00 46.19 47.54 1k4d s LEU 81 CO 0.76 -0.17 0.97 -0.72 0.23 0.00 0.00 176.35 177.43 1k4d s TYR 82 N -0.11 -0.41 0.48 0.29 -0.85 -1.26 -5.03 117.35 110.46 1k4d s TYR 82 Ca -0.03 0.75 -0.22 0.00 -0.52 0.00 0.00 57.07 57.05 1k4d s TYR 82 Cb -0.03 0.43 -0.07 0.00 0.38 0.00 0.00 41.96 42.67 1k4d s TYR 82 CO 0.01 -0.35 1.14 -1.25 -1.52 0.00 0.00 175.55 173.58 1k4d s PRO 83 N -0.94 3.69 0.00 -3.49 0.04 -1.26 -4.65 135.00 128.39 1k4d s PRO 83 Ca -0.02 1.70 0.05 0.00 0.04 0.00 0.00 61.00 62.77 1k4d s PRO 83 Cb -0.01 -2.30 -0.02 0.00 0.04 0.00 0.00 34.50 32.21 1k4d s PRO 83 CO 0.01 -0.59 0.33 1.33 0.04 0.00 0.00 177.00 178.12 1k4d n VAL 84 N -0.68 0.00 -3.99 -0.36 0.24 -1.26 -4.81 118.33 107.47 1k4d n VAL 84 Ca 0.08 -0.43 -0.21 0.00 -2.04 0.00 0.00 64.34 61.74 1k4d n VAL 84 Cb 0.49 1.03 -0.02 0.00 -1.47 0.00 0.00 33.84 33.87 1k4d n VAL 84 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 1k4d s THR 85 N -1.12 5.16 0.11 3.34 -4.23 -1.26 -4.99 115.64 112.64 1k4d s THR 85 Ca 0.03 -1.04 -0.25 0.00 -1.18 0.00 0.00 61.69 59.25 1k4d s THR 85 Cb 0.04 -3.80 -0.08 0.00 1.34 0.00 0.00 72.50 70.00 1k4d s THR 85 CO 0.15 -0.33 1.66 0.25 -0.54 0.00 0.00 174.62 175.82 1k4d h LEU 86 N 1.23 -0.52 -0.98 4.79 5.85 -1.96 0.03 115.31 123.75 1k4d h LEU 86 Ca -0.51 0.07 -0.07 0.00 0.84 0.00 0.00 57.88 58.20 1k4d h LEU 86 Cb 1.23 0.21 -0.02 0.00 0.37 0.00 0.00 40.66 42.45 1k4d h LEU 86 CO 0.61 -0.25 -0.04 -0.50 -0.34 0.00 0.00 178.44 177.92 1k4d h TRP 87 N -0.32 0.74 -0.68 1.25 -0.00 -1.96 -0.54 115.95 114.44 1k4d h TRP 87 Ca 0.04 -0.11 -0.07 0.00 -0.00 0.00 0.00 58.89 58.76 1k4d h TRP 87 Cb 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.00 29.16 29.30 1k4d h TRP 87 CO -0.21 0.72 0.17 0.78 -0.00 0.00 0.00 178.44 179.90 1k4d h GLY 88 N 0.95 1.17 1.37 1.49 0.00 -1.77 -0.85 103.07 105.42 1k4d h GLY 88 Ca 0.12 -0.73 -0.10 0.00 0.00 0.00 0.00 47.33 46.63 1k4d h GLY 88 CO 0.02 0.68 -0.15 3.21 0.00 0.00 0.00 176.54 180.30 1k4d h ARG 89 N 1.01 0.74 -0.58 4.80 3.08 -0.51 0.45 114.38 123.38 1k4d h ARG 89 Ca 0.21 -0.26 -0.03 0.00 0.07 0.00 0.00 59.98 59.97 1k4d h ARG 89 Cb 0.36 -0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.33 1k4d h ARG 89 CO 0.00 0.86 0.26 0.00 -1.07 0.00 0.00 179.97 180.02 1k4d h VAL 91 N 0.80 1.18 -0.59 0.00 2.07 -0.64 -2.31 116.25 116.77 1k4d h VAL 91 Ca 0.20 -0.36 0.07 0.00 0.82 0.00 0.00 66.70 67.42 1k4d h VAL 91 Cb 0.16 0.20 -0.06 0.00 -1.52 0.00 0.00 31.29 30.07 1k4d h VAL 91 CO -0.02 0.18 0.27 0.00 0.02 0.00 0.00 177.57 178.02 1k4d h ALA 92 N 1.24 0.76 -0.95 1.67 0.00 -0.21 -1.97 119.26 119.80 1k4d h ALA 92 Ca 0.25 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1k4d h ALA 92 Cb -0.08 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 1k4d h ALA 92 CO -0.05 -0.10 0.60 0.28 0.00 0.00 0.00 179.25 179.98 1k4d h VAL 93 N 0.50 1.25 -0.64 0.00 2.07 -0.62 0.23 116.25 119.04 1k4d h VAL 93 Ca 0.28 -0.49 -0.08 0.00 0.82 0.00 0.00 66.70 67.23 1k4d h VAL 93 Cb 0.25 -0.12 -0.03 0.00 -1.52 0.00 0.00 31.29 29.88 1k4d h VAL 93 CO -0.23 0.25 0.10 0.58 0.02 0.00 0.00 177.57 178.30 1k4d h VAL 94 N 1.29 1.26 -0.37 2.57 2.07 -1.00 -1.20 116.25 120.87 1k4d h VAL 94 Ca 0.34 -1.01 -0.11 0.00 0.82 0.00 0.00 66.70 66.74 1k4d h VAL 94 Cb -0.11 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 30.30 1k4d h VAL 94 CO -0.07 0.38 -0.21 0.58 0.02 0.00 0.00 177.57 178.27 1k4d h VAL 95 N 0.98 1.28 0.05 2.57 2.07 -0.74 -0.66 116.25 121.80 1k4d h VAL 95 Ca 0.20 -1.35 0.00 0.00 0.82 0.00 0.00 66.70 66.37 1k4d h VAL 95 Cb 0.42 1.36 -0.00 0.00 -1.52 0.00 0.00 31.29 31.55 1k4d h VAL 95 CO 0.01 0.45 -0.04 0.24 0.02 0.00 0.00 177.57 178.24 1k4d h MET 96 N 0.59 -0.10 -0.78 1.57 2.07 -0.75 0.46 114.93 117.98 1k4d h MET 96 Ca 0.08 0.01 -0.02 0.00 -2.07 0.00 0.00 59.70 57.69 1k4d h MET 96 Cb 0.77 0.02 -0.04 0.00 -1.87 0.00 0.00 31.60 30.48 1k4d h MET 96 CO 0.06 -0.07 0.39 0.28 1.07 0.00 0.00 176.91 178.65 1k4d h VAL 97 N -0.10 1.24 -0.65 -2.22 2.07 -1.20 0.29 116.25 115.67 1k4d h VAL 97 Ca 0.00 -0.66 -0.06 0.00 0.82 0.00 0.00 66.70 66.81 1k4d h VAL 97 Cb 0.10 0.24 -0.03 0.00 -1.52 0.00 0.00 31.29 30.08 1k4d h VAL 97 CO -0.01 0.28 0.19 0.00 0.02 0.00 0.00 177.57 178.06 1k4d h ALA 98 N 1.20 0.86 -0.00 1.67 0.00 -0.82 -0.33 119.26 121.83 1k4d h ALA 98 Ca 0.27 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 1k4d h ALA 98 Cb 0.09 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 1k4d h ALA 98 CO -0.04 0.54 -0.00 0.78 0.00 0.00 0.00 179.25 180.53 1k4d h GLY 99 N 0.95 0.01 0.98 0.00 0.00 -0.41 -0.72 103.07 103.88 1k4d h GLY 99 Ca 0.21 -0.01 0.01 0.00 0.00 0.00 0.00 47.33 47.55 1k4d h GLY 99 CO -0.00 0.01 0.54 -2.22 0.00 0.00 0.00 176.54 174.86 1k4d h ILE 100 N -0.46 1.20 -0.33 2.60 2.04 -0.42 -1.24 117.51 120.90 1k4d h ILE 100 Ca 0.00 -0.38 -0.05 0.00 1.00 0.00 0.00 64.86 65.43 1k4d h ILE 100 Cb 0.47 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 36.54 1k4d h ILE 100 CO 0.00 0.20 0.01 0.74 0.00 0.00 0.00 178.15 179.10 1k4d h THR 101 N 1.10 1.25 -0.16 -0.27 2.02 -1.07 -1.07 112.91 114.71 1k4d h THR 101 Ca 0.31 -0.94 -0.01 0.00 0.77 0.00 0.00 66.41 66.54 1k4d h THR 101 Cb -0.10 1.21 -0.01 0.00 -1.74 0.00 0.00 68.15 67.51 1k4d h THR 101 CO -0.07 0.31 0.06 0.28 0.37 0.00 0.00 175.52 176.46 1k4d h SER 102 N 0.39 0.22 0.05 4.18 0.02 -0.81 0.16 113.55 117.77 1k4d h SER 102 Ca 0.10 -0.19 -0.07 0.00 -0.84 0.00 0.00 61.79 60.79 1k4d h SER 102 Cb 0.43 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 62.90 1k4d h SER 102 CO 0.02 0.35 -0.21 -0.26 -1.14 0.00 0.00 176.83 175.58 1k4d h PHE 103 N 0.09 0.31 -0.12 3.45 -1.00 -1.25 -1.42 116.94 117.00 1k4d h PHE 103 Ca 0.05 -0.05 -0.14 0.00 2.81 0.00 0.00 57.97 60.64 1k4d h PHE 103 Cb 0.20 -0.08 -0.01 0.00 3.61 0.00 0.00 35.95 39.67 1k4d h PHE 103 CO -0.01 0.49 -0.54 0.78 -1.61 0.00 0.00 178.31 177.43 1k4d h GLY 104 N 0.92 0.37 1.81 -1.45 0.00 -0.92 -2.40 103.07 101.41 1k4d h GLY 104 Ca 0.05 -0.43 -0.12 0.00 0.00 0.00 0.00 47.33 46.83 1k4d h GLY 104 CO 0.04 0.38 -0.48 -2.00 0.00 0.00 0.00 176.54 174.48 1k4d h LEU 105 N 0.27 0.22 -0.68 3.11 6.46 0.04 -1.95 115.31 122.77 1k4d h LEU 105 Ca 0.01 -0.10 -0.13 0.00 -0.12 0.00 0.00 57.88 57.53 1k4d h LEU 105 Cb 1.03 -0.06 -0.01 0.00 -0.73 0.00 0.00 40.66 40.89 1k4d h LEU 105 CO 0.09 0.67 -0.38 0.58 -0.62 0.00 0.00 178.44 178.78 1k4d h VAL 106 N 0.16 1.29 -0.57 1.05 2.07 -1.07 -1.59 116.25 117.61 1k4d h VAL 106 Ca 0.01 -1.53 -0.05 0.00 0.82 0.00 0.00 66.70 65.95 1k4d h VAL 106 Cb 0.91 1.50 -0.02 0.00 -1.52 0.00 0.00 31.29 32.16 1k4d h VAL 106 CO 0.07 0.49 0.15 0.74 0.02 0.00 0.00 177.57 179.04 1k4d h THR 107 N 0.50 1.24 -0.22 2.57 2.02 -1.08 -0.31 112.91 117.62 1k4d h THR 107 Ca 0.05 -0.86 -0.08 0.00 0.77 0.00 0.00 66.41 66.29 1k4d h THR 107 Cb 0.88 0.72 -0.01 0.00 -1.74 0.00 0.00 68.15 68.00 1k4d h THR 107 CO 0.08 0.32 -0.22 0.00 0.37 0.00 0.00 175.52 176.06 1k4d h ALA 108 N 1.03 1.21 -0.34 6.16 0.00 -1.16 -0.34 119.26 125.81 1k4d h ALA 108 Ca 0.18 -0.31 -0.13 0.00 0.00 0.00 0.00 54.91 54.65 1k4d h ALA 108 Cb 0.32 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1k4d h ALA 108 CO -0.00 0.51 -0.28 0.00 0.00 0.00 0.00 179.25 179.48 1k4d h ALA 109 N 1.41 0.49 -0.46 0.00 0.00 -0.88 -0.40 119.26 119.42 1k4d h ALA 109 Ca 0.06 -0.40 -0.07 0.00 0.00 0.00 0.00 54.91 54.50 1k4d h ALA 109 Cb 0.60 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 1k4d h ALA 109 CO 0.04 0.51 0.01 -0.07 0.00 0.00 0.00 179.25 179.74 1k4d h LEU 110 N 0.57 0.71 -0.22 0.00 3.38 -0.76 -1.35 115.31 117.64 1k4d h LEU 110 Ca 0.06 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.84 1k4d h LEU 110 Cb 0.85 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.40 1k4d h LEU 110 CO 0.07 0.77 0.02 0.00 0.09 0.00 0.00 178.44 179.40 1k4d h ALA 111 N 1.31 0.30 -0.68 1.53 0.00 -0.72 -1.04 119.26 119.96 1k4d h ALA 111 Ca 0.14 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1k4d h ALA 111 Cb 0.41 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.09 1k4d h ALA 111 CO 0.02 -0.00 0.34 1.15 0.00 0.00 0.00 179.25 180.75 1k4d h THR 112 N 0.17 1.21 -0.11 0.00 2.02 -0.89 -0.43 112.91 114.89 1k4d h THR 112 Ca 0.07 -0.58 -0.01 0.00 0.77 0.00 0.00 66.41 66.65 1k4d h THR 112 Cb 0.36 0.33 -0.00 0.00 -1.74 0.00 0.00 68.15 67.09 1k4d h THR 112 CO 0.01 0.25 0.02 -0.25 0.37 0.00 0.00 175.52 175.92 1k4d h TRP 113 N 0.96 0.19 -0.63 3.16 7.01 -1.01 -1.72 115.95 123.91 1k4d h TRP 113 Ca 0.24 -0.03 -0.06 0.00 2.11 0.00 0.00 58.89 61.15 1k4d h TRP 113 Cb 0.07 -0.05 -0.03 0.00 -2.10 0.00 0.00 29.16 27.06 1k4d h TRP 113 CO 0.01 0.37 0.14 0.74 -2.79 0.00 0.00 178.44 176.91 1k4d h PHE 114 N -0.04 1.04 -0.67 2.65 0.04 -0.88 -2.63 116.94 116.44 1k4d h PHE 114 Ca 0.03 -0.12 -0.05 0.00 2.80 0.00 0.00 57.97 60.64 1k4d h PHE 114 Cb 0.28 -0.30 -0.03 0.00 2.20 0.00 0.00 35.95 38.11 1k4d h PHE 114 CO 0.01 0.86 0.22 0.28 -0.60 0.00 0.00 178.31 179.09 1k4d h VAL 115 N 0.95 1.25 -0.64 -0.55 2.07 -0.97 -0.99 116.25 117.37 1k4d h VAL 115 Ca 0.20 -0.84 -0.02 0.00 0.82 0.00 0.00 66.70 66.86 1k4d h VAL 115 Cb 0.35 0.53 -0.03 0.00 -1.52 0.00 0.00 31.29 30.63 1k4d h VAL 115 CO 0.00 0.33 0.33 1.23 0.02 0.00 0.00 177.57 179.48 1k4d h GLY 116 N 0.97 0.97 0.93 2.17 0.00 -1.13 -2.32 103.07 104.66 1k4d h GLY 116 Ca 0.22 -0.46 -0.06 0.00 0.00 0.00 0.00 47.33 47.03 1k4d h GLY 116 CO -0.01 0.44 0.01 3.21 0.00 0.00 0.00 176.54 180.19 1k4d h ARG 117 N 0.87 0.66 0.00 4.80 2.47 -1.23 -2.74 114.38 119.22 1k4d h ARG 117 Ca 0.22 -0.21 -0.02 0.00 -1.26 0.00 0.00 59.98 58.71 1k4d h ARG 117 Cb 0.07 -0.06 -0.00 0.00 -1.65 0.00 0.00 29.97 28.33 1k4d h ARG 117 CO -0.03 0.76 -0.11 1.49 0.56 0.00 0.00 179.97 182.64 1k4d h GLU 118 N 0.49 0.00 0.01 0.04 4.57 -1.04 -0.49 114.58 118.16 1k4d h GLU 118 Ca 0.11 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.29 1k4d h GLU 118 Cb 0.45 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.04 1k4d h GLU 118 CO 0.02 0.11 -0.01 1.96 -1.18 0.00 0.00 179.01 179.91 1k4d h GLN 119 N 0.00 -0.02 0.29 1.92 1.08 -1.14 -2.33 115.11 114.92 1k4d h GLN 119 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1k4d h GLN 119 Cb 0.20 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.61 1k4d h GLN 119 CO 0.01 0.24 -0.31 0.93 -0.95 0.00 0.00 178.83 178.76 1k4d h GLU 120 N -0.27 -0.61 0.00 1.46 5.08 -1.13 -1.41 114.58 117.70 1k4d h GLU 120 Ca -0.00 0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1k4d h GLU 120 Cb 0.26 0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.65 1k4d h GLU 120 CO 0.00 -0.41 0.32 -0.09 -1.00 0.00 0.00 179.01 177.84 1k4d h ARG 121 N -0.64 0.00 -0.31 2.33 2.43 -1.08 1.27 114.38 118.39 1k4d h ARG 121 Ca -0.01 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.16 1k4d h ARG 121 Cb 0.59 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.14 1k4d h ARG 121 CO -0.07 0.00 0.00 0.54 -1.51 0.00 0.00 179.97 178.93 1k4d n ARG 122 N -2.78 2.27 -3.44 0.20 1.74 -0.73 -4.97 116.66 108.94 1k4d n ARG 122 Ca -0.02 -2.08 -0.18 0.00 -0.77 0.00 0.00 57.85 54.79 1k4d n ARG 122 Cb 0.37 -1.44 0.07 0.00 -1.02 0.00 0.00 32.46 30.43 1k4d n ARG 122 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1k4d n GLY 123 N 1.25 -0.66 0.06 -0.13 0.00 0.43 -5.07 105.19 101.08 1k4d n GLY 123 Ca 0.16 0.29 0.01 0.00 0.00 0.00 0.00 46.02 46.48 1k4d n GLY 123 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93