#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n1j s PRO 44 N 0.00 4.33 0.28 3.23 0.04 -1.26 -4.93 135.00 136.69 1n1j s PRO 44 Ca 0.00 1.73 0.12 0.00 0.04 0.00 0.00 61.00 62.90 1n1j s PRO 44 Cb 0.00 -3.58 0.34 0.00 0.04 0.00 0.00 34.50 31.30 1n1j s PRO 44 CO 0.00 -0.49 1.58 -0.07 0.04 0.00 0.00 177.00 178.06 1n1j h LEU 45 N 8.34 0.00 -1.26 -3.56 3.38 -2.01 -3.16 115.31 117.04 1n1j h LEU 45 Ca -0.34 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.61 1n1j h LEU 45 Cb 1.16 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.88 1n1j h LEU 45 CO 0.89 0.60 0.25 0.00 0.09 0.00 0.00 178.44 180.28 1n1j h ALA 46 N 1.40 1.43 -0.47 1.53 0.00 -1.99 -1.29 119.26 119.86 1n1j h ALA 46 Ca -0.01 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 54.66 1n1j h ALA 46 Cb 1.17 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.72 1n1j h ALA 46 CO 0.08 0.45 -0.20 -0.09 0.00 0.00 0.00 179.25 179.48 1n1j h ARG 47 N 0.76 0.95 -0.64 0.00 9.65 -1.97 -1.52 114.38 121.61 1n1j h ARG 47 Ca 0.19 -0.39 -0.04 0.00 -1.10 0.00 0.00 59.98 58.64 1n1j h ARG 47 Cb 0.09 -0.04 -0.03 0.00 -1.39 0.00 0.00 29.97 28.60 1n1j h ARG 47 CO -0.02 1.06 0.26 0.82 2.80 0.00 0.00 179.97 184.88 1n1j h ILE 48 N 0.82 1.24 -0.84 1.20 2.04 -1.43 -1.40 117.51 119.14 1n1j h ILE 48 Ca 0.11 -0.74 -0.04 0.00 1.00 0.00 0.00 64.86 65.20 1n1j h ILE 48 Cb 0.77 0.51 -0.04 0.00 -0.74 0.00 0.00 36.82 37.32 1n1j h ILE 48 CO 0.06 0.29 0.39 0.50 0.00 0.00 0.00 178.15 179.39 1n1j h LYS 49 N 0.91 1.22 -0.74 2.37 3.64 -1.01 -1.35 116.57 121.61 1n1j h LYS 49 Ca 0.22 -0.19 -0.05 0.00 -1.27 0.00 0.00 60.65 59.35 1n1j h LYS 49 Cb 0.20 -0.21 -0.03 0.00 -0.41 0.00 0.00 32.23 31.78 1n1j h LYS 49 CO -0.02 0.95 0.26 -0.22 -2.27 0.00 0.00 179.45 178.15 1n1j h LYS 50 N 1.20 1.12 -0.43 1.90 3.64 -0.83 -1.33 116.57 121.84 1n1j h LYS 50 Ca 0.29 -0.22 -0.03 0.00 -1.27 0.00 0.00 60.65 59.42 1n1j h LYS 50 Cb 0.14 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 31.77 1n1j h LYS 50 CO -0.03 0.94 0.17 0.82 -2.27 0.00 0.00 179.45 179.07 1n1j h ILE 51 N 1.08 1.21 -0.93 2.00 2.04 -0.77 -2.59 117.51 119.54 1n1j h ILE 51 Ca 0.24 -0.64 0.02 0.00 1.00 0.00 0.00 64.86 65.48 1n1j h ILE 51 Cb 0.26 0.82 -0.05 0.00 -0.74 0.00 0.00 36.82 37.11 1n1j h ILE 51 CO -0.01 0.24 0.61 0.24 0.00 0.00 0.00 178.15 179.22 1n1j h MET 52 N 0.56 1.19 0.00 2.37 2.86 -0.89 -2.21 114.93 118.81 1n1j h MET 52 Ca 0.14 -0.07 0.00 0.00 -2.06 0.00 0.00 59.70 57.71 1n1j h MET 52 Cb 0.21 -0.27 0.00 0.00 0.06 0.00 0.00 31.60 31.60 1n1j h MET 52 CO -0.01 0.78 0.00 1.63 1.06 0.00 0.00 176.91 180.37 1n1j n LYS 53 N -4.41 0.87 0.25 1.72 5.02 -0.53 -2.82 118.16 118.25 1n1j n LYS 53 Ca 0.11 0.00 0.12 0.00 -2.02 0.00 0.00 58.31 56.53 1n1j n LYS 53 Cb 0.05 -1.32 0.60 0.00 -0.02 0.00 0.00 35.03 34.34 1n1j n LYS 53 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1n1j h LEU 54 N 0.00 0.00 -8.86 -0.35 3.38 -1.20 -3.39 115.31 104.89 1n1j h LEU 54 Ca 0.00 0.00 -0.57 0.00 0.09 0.00 0.00 57.88 57.40 1n1j h LEU 54 Cb 0.00 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.69 1n1j h LEU 54 CO 0.00 0.16 0.92 -0.62 0.09 0.00 0.00 178.44 178.99 1n1j s ASP 55 N -6.08 6.73 0.48 -0.43 -1.08 -1.13 -4.90 116.67 110.26 1n1j s ASP 55 Ca -0.01 0.86 0.27 0.00 -0.52 0.00 0.00 52.55 53.15 1n1j s ASP 55 Cb 0.11 -2.54 1.33 0.00 -1.46 0.00 0.00 42.92 40.36 1n1j s ASP 55 CO 0.60 -1.10 1.84 -0.33 0.52 0.00 0.00 175.17 176.71 1n1j h GLU 56 N 8.94 0.17 -0.01 4.34 5.08 -1.90 -0.31 114.58 130.88 1n1j h GLU 56 Ca -0.23 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.12 1n1j h GLU 56 Cb 1.07 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.28 1n1j h GLU 56 CO 1.07 0.11 0.00 -0.25 -1.00 0.00 0.00 179.01 178.94 1n1j n ASP 57 N -4.38 0.45 -4.24 1.42 8.00 -1.26 -4.64 116.55 111.89 1n1j n ASP 57 Ca 0.21 -1.23 -0.41 0.00 0.71 0.00 0.00 54.79 54.08 1n1j n ASP 57 Cb 0.93 -0.01 -0.09 0.00 -0.02 0.00 0.00 41.12 41.94 1n1j n ASP 57 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1n1j s VAL 58 N -1.99 4.29 -0.03 2.53 1.01 -0.13 -4.88 120.40 121.21 1n1j s VAL 58 Ca 0.42 -1.61 0.05 0.00 0.00 0.00 0.00 61.98 60.84 1n1j s VAL 58 Cb 0.20 -3.74 -0.07 0.00 0.00 0.00 0.00 36.38 32.77 1n1j s VAL 58 CO 0.33 -0.67 0.06 0.29 0.00 0.00 0.00 175.10 175.11 1n1j n LYS 59 N 4.93 1.84 -4.09 2.72 5.02 -1.26 -4.62 118.16 122.71 1n1j n LYS 59 Ca -0.09 -0.02 -0.28 0.00 -2.02 0.00 0.00 58.31 55.89 1n1j n LYS 59 Cb 0.42 -1.13 -0.17 0.00 -0.02 0.00 0.00 35.03 34.13 1n1j n LYS 59 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 1n1j s MET 60 N -2.23 2.00 -0.07 1.97 -1.94 -1.26 -5.11 119.30 112.66 1n1j s MET 60 Ca -0.02 -0.45 0.03 0.00 -1.71 0.00 0.00 55.69 53.54 1n1j s MET 60 Cb 0.02 -1.86 0.01 0.00 2.01 0.00 0.00 34.83 35.01 1n1j s MET 60 CO 0.21 -0.20 -0.16 0.42 -0.01 0.00 0.00 175.02 175.28 1n1j s ILE 61 N 1.43 1.40 0.76 2.53 1.01 -1.26 -5.13 121.20 121.94 1n1j s ILE 61 Ca 0.02 -0.65 -0.14 0.00 0.00 0.00 0.00 60.65 59.88 1n1j s ILE 61 Cb -0.13 -1.24 0.06 0.00 0.01 0.00 0.00 42.46 41.15 1n1j s ILE 61 CO -0.08 0.41 1.18 -0.94 0.00 0.00 0.00 174.94 175.51 1n1j s SER 62 N 0.43 4.08 0.37 3.58 1.04 -1.26 -4.91 113.70 117.03 1n1j s SER 62 Ca -0.13 2.25 0.09 0.00 0.48 0.00 0.00 55.95 58.65 1n1j s SER 62 Cb -0.15 -2.58 0.71 0.00 0.10 0.00 0.00 66.02 64.11 1n1j s SER 62 CO 0.04 -2.33 1.87 0.00 0.98 0.00 0.00 173.24 173.80 1n1j h ALA 63 N -0.60 1.42 0.00 5.32 0.00 -2.04 -2.97 119.26 120.39 1n1j h ALA 63 Ca -0.46 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.15 1n1j h ALA 63 Cb 1.28 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 1n1j h ALA 63 CO 0.49 0.41 -0.20 1.05 0.00 0.00 0.00 179.25 180.99 1n1j h GLU 64 N 0.21 0.00 -0.24 0.00 4.11 -2.02 -3.34 114.58 113.30 1n1j h GLU 64 Ca 0.04 0.00 0.01 0.00 0.07 0.00 0.00 59.36 59.48 1n1j h GLU 64 Cb 0.48 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.71 1n1j h GLU 64 CO 0.03 0.20 0.14 0.00 0.07 0.00 0.00 179.01 179.45 1n1j h ALA 65 N 1.80 0.30 -0.03 1.06 0.00 -1.89 -2.19 119.26 118.31 1n1j h ALA 65 Ca -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1n1j h ALA 65 Cb 0.92 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 1n1j h ALA 65 CO 0.03 -0.25 -0.14 -1.35 0.00 0.00 0.00 179.25 177.54 1n1j h PRO 66 N 0.29 0.04 -0.34 0.00 0.11 -1.75 -1.63 132.00 128.73 1n1j h PRO 66 Ca 0.09 -0.01 -0.03 0.00 0.11 0.00 0.00 66.00 66.16 1n1j h PRO 66 Cb -0.01 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 31.08 1n1j h PRO 66 CO -0.04 0.18 0.09 0.28 -0.21 0.00 0.00 178.00 178.30 1n1j h VAL 67 N 0.04 1.22 -0.84 3.15 2.07 -1.61 -0.30 116.25 119.98 1n1j h VAL 67 Ca 0.01 -0.73 -0.02 0.00 0.82 0.00 0.00 66.70 66.77 1n1j h VAL 67 Cb 0.28 1.05 -0.04 0.00 -1.52 0.00 0.00 31.29 31.06 1n1j h VAL 67 CO 0.02 0.25 0.44 -0.07 0.02 0.00 0.00 177.57 178.23 1n1j h LEU 68 N 0.40 1.07 -1.10 2.57 3.38 -0.90 -2.51 115.31 118.21 1n1j h LEU 68 Ca 0.11 -0.11 -0.09 0.00 0.09 0.00 0.00 57.88 57.87 1n1j h LEU 68 Cb 0.29 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 1n1j h LEU 68 CO 0.00 0.87 -0.43 -0.26 0.09 0.00 0.00 178.44 178.71 1n1j h PHE 69 N 1.18 0.03 -0.51 1.13 0.05 -0.95 -0.89 116.94 116.98 1n1j h PHE 69 Ca 0.29 -0.01 -0.01 0.00 3.82 0.00 0.00 57.97 62.07 1n1j h PHE 69 Cb 0.06 -0.01 -0.02 0.00 2.00 0.00 0.00 35.95 37.98 1n1j h PHE 69 CO 0.01 0.46 0.30 0.00 -0.18 0.00 0.00 178.31 178.90 1n1j h ALA 70 N 1.54 0.66 -0.22 2.45 0.00 -0.60 0.33 119.26 123.41 1n1j h ALA 70 Ca -0.00 -0.08 -0.21 0.00 0.00 0.00 0.00 54.91 54.63 1n1j h ALA 70 Cb 0.78 -0.21 0.01 0.00 0.00 0.00 0.00 17.79 18.37 1n1j h ALA 70 CO 0.06 0.15 -0.67 -0.22 0.00 0.00 0.00 179.25 178.58 1n1j h LYS 71 N 0.69 0.84 -0.88 0.00 1.63 -1.39 -2.97 116.57 114.49 1n1j h LYS 71 Ca 0.18 -0.61 -0.01 0.00 -0.85 0.00 0.00 60.65 59.36 1n1j h LYS 71 Cb 0.01 0.10 -0.04 0.00 -0.60 0.00 0.00 32.23 31.70 1n1j h LYS 71 CO -0.03 1.23 0.50 0.00 -3.45 0.00 0.00 179.45 177.70 1n1j h ALA 72 N 0.61 1.13 -0.79 5.00 0.00 -0.85 -1.54 119.26 122.83 1n1j h ALA 72 Ca -0.02 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 1n1j h ALA 72 Cb 1.29 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 18.69 1n1j h ALA 72 CO 0.14 0.62 0.41 0.00 0.00 0.00 0.00 179.25 180.42 1n1j h ALA 73 N 1.27 1.24 -0.26 0.00 0.00 -0.32 0.49 119.26 121.68 1n1j h ALA 73 Ca 0.31 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 55.06 1n1j h ALA 73 Cb -0.00 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 1n1j h ALA 73 CO -0.05 0.60 0.04 0.37 0.00 0.00 0.00 179.25 180.21 1n1j h GLN 74 N 1.10 0.43 -0.36 0.00 4.15 -1.22 -0.10 115.11 119.12 1n1j h GLN 74 Ca 0.27 -0.12 -0.00 0.00 0.77 0.00 0.00 58.65 59.57 1n1j h GLN 74 Cb 0.06 -0.05 -0.02 0.00 0.21 0.00 0.00 27.48 27.68 1n1j h GLN 74 CO -0.04 0.56 0.21 0.82 -1.93 0.00 0.00 178.83 178.44 1n1j h ILE 75 N 0.24 1.13 0.05 2.39 2.04 -0.93 -1.88 117.51 120.55 1n1j h ILE 75 Ca 0.08 -0.33 -0.00 0.00 1.00 0.00 0.00 64.86 65.61 1n1j h ILE 75 Cb 0.33 0.70 0.00 0.00 -0.74 0.00 0.00 36.82 37.11 1n1j h ILE 75 CO 0.01 0.13 -0.02 0.15 0.00 0.00 0.00 178.15 178.42 1n1j h PHE 76 N 0.46 -0.06 -0.75 1.37 3.57 -0.80 -1.67 116.94 119.06 1n1j h PHE 76 Ca 0.13 -0.00 0.04 0.00 3.53 0.00 0.00 57.97 61.67 1n1j h PHE 76 Cb 0.03 0.02 -0.05 0.00 2.79 0.00 0.00 35.95 38.75 1n1j h PHE 76 CO -0.03 0.06 0.46 0.82 -2.23 0.00 0.00 178.31 177.39 1n1j h ILE 77 N -0.17 1.07 0.02 1.41 2.04 -0.97 0.22 117.51 121.13 1n1j h ILE 77 Ca -0.01 -0.30 -0.00 0.00 1.00 0.00 0.00 64.86 65.55 1n1j h ILE 77 Cb 0.15 0.11 0.00 0.00 -0.74 0.00 0.00 36.82 36.34 1n1j h ILE 77 CO 0.01 0.16 -0.01 0.74 0.00 0.00 0.00 178.15 179.05 1n1j h THR 78 N 0.89 1.03 -0.62 -0.27 2.02 -1.17 -0.36 112.91 114.42 1n1j h THR 78 Ca 0.31 -0.15 -0.10 0.00 0.77 0.00 0.00 66.41 67.24 1n1j h THR 78 Cb 0.07 1.13 -0.02 0.00 -1.74 0.00 0.00 68.15 67.58 1n1j h THR 78 CO -0.13 0.04 0.01 -0.08 0.37 0.00 0.00 175.52 175.72 1n1j h GLU 79 N -0.10 1.08 -0.54 6.66 4.57 -1.03 -0.58 114.58 124.66 1n1j h GLU 79 Ca -0.00 -0.34 -0.06 0.00 -1.18 0.00 0.00 59.36 57.78 1n1j h GLU 79 Cb 0.09 -0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 28.56 1n1j h GLU 79 CO 0.01 1.05 0.11 1.25 -1.18 0.00 0.00 179.01 180.24 1n1j h LEU 80 N 0.99 0.83 -0.18 1.64 5.85 -0.87 -0.96 115.31 122.61 1n1j h LEU 80 Ca 0.18 -0.25 -0.03 0.00 0.84 0.00 0.00 57.88 58.61 1n1j h LEU 80 Cb 0.55 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.36 1n1j h LEU 80 CO 0.03 0.87 -0.02 0.74 -0.34 0.00 0.00 178.44 179.72 1n1j h THR 81 N 0.77 1.27 -0.56 1.05 2.02 -0.89 -0.98 112.91 115.58 1n1j h THR 81 Ca 0.17 -0.93 0.06 0.00 0.77 0.00 0.00 66.41 66.48 1n1j h THR 81 Cb 0.38 1.51 -0.05 0.00 -1.74 0.00 0.00 68.15 68.25 1n1j h THR 81 CO 0.01 0.28 0.27 0.25 0.37 0.00 0.00 175.52 176.70 1n1j h LEU 82 N 0.07 0.37 -0.86 2.58 6.46 -1.02 -0.23 115.31 122.68 1n1j h LEU 82 Ca 0.05 0.04 -0.11 0.00 -0.12 0.00 0.00 57.88 57.74 1n1j h LEU 82 Cb 0.43 -0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 40.32 1n1j h LEU 82 CO 0.01 0.25 -0.34 0.03 -0.62 0.00 0.00 178.44 177.77 1n1j h ARG 83 N 0.52 0.44 -0.47 1.25 3.08 -1.02 -2.74 114.38 115.44 1n1j h ARG 83 Ca 0.26 -0.19 -0.13 0.00 0.07 0.00 0.00 59.98 59.99 1n1j h ARG 83 Cb 0.20 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.23 1n1j h ARG 83 CO -0.20 0.72 -0.22 0.00 -1.07 0.00 0.00 179.97 179.20 1n1j h ALA 84 N 1.27 0.71 0.00 0.04 0.00 -0.62 -2.78 119.26 117.88 1n1j h ALA 84 Ca 0.04 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.55 1n1j h ALA 84 Cb 0.78 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 1n1j h ALA 84 CO 0.06 0.67 -0.04 2.35 0.00 0.00 0.00 179.25 182.29 1n1j h TRP 85 N 0.83 0.00 -0.79 0.00 2.91 -0.77 -1.10 115.95 117.03 1n1j h TRP 85 Ca 0.11 0.00 0.02 0.00 1.13 0.00 0.00 58.89 60.15 1n1j h TRP 85 Cb 0.80 0.00 -0.05 0.00 -0.51 0.00 0.00 29.16 29.40 1n1j h TRP 85 CO 0.05 0.04 0.51 0.82 -1.03 0.00 0.00 178.44 178.83 1n1j h ILE 86 N 0.00 1.14 0.00 2.65 2.04 -1.22 0.16 117.51 122.29 1n1j h ILE 86 Ca -0.00 -0.34 -0.15 0.00 1.00 0.00 0.00 64.86 65.37 1n1j h ILE 86 Cb 0.14 0.05 -0.02 0.00 -0.74 0.00 0.00 36.82 36.25 1n1j h ILE 86 CO 0.01 0.18 -0.70 0.45 0.00 0.00 0.00 178.15 178.09 1n1j h HIS 87 N 1.00 0.00 -0.19 1.37 3.86 -1.33 -1.39 115.15 118.47 1n1j h HIS 87 Ca 0.31 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.50 1n1j h HIS 87 Cb -0.03 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.43 1n1j h HIS 87 CO -0.03 0.70 0.06 1.15 0.86 0.00 0.00 177.93 180.67 1n1j h THR 88 N 0.00 1.18 -0.37 2.45 2.02 -0.91 -2.20 112.91 115.08 1n1j h THR 88 Ca -0.01 -0.58 -0.11 0.00 0.77 0.00 0.00 66.41 66.49 1n1j h THR 88 Cb 1.38 1.21 -0.02 0.00 -1.74 0.00 0.00 68.15 68.98 1n1j h THR 88 CO 0.09 0.18 -0.20 -0.33 0.37 0.00 0.00 175.52 175.63 1n1j h GLU 89 N 0.14 0.71 0.00 6.66 5.08 -0.94 -1.65 114.58 124.58 1n1j h GLU 89 Ca 0.06 -0.27 -0.01 0.00 -1.00 0.00 0.00 59.36 58.14 1n1j h GLU 89 Cb 0.22 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.43 1n1j h GLU 89 CO -0.00 0.86 -0.04 0.22 -1.00 0.00 0.00 179.01 179.05 1n1j h ASP 90 N 0.63 0.00 -0.47 1.42 3.58 -1.02 0.92 116.42 121.48 1n1j h ASP 90 Ca 0.09 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.54 1n1j h ASP 90 Cb 0.69 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.74 1n1j h ASP 90 CO 0.05 0.04 0.00 0.59 -2.88 0.00 0.00 179.24 177.04 1n1j n ASN 91 N -4.41 2.70 -2.79 2.28 3.02 -0.85 -4.93 115.26 110.28 1n1j n ASN 91 Ca -0.03 -1.97 -0.20 0.00 -0.03 0.00 0.00 54.58 52.35 1n1j n ASN 91 Cb 0.12 -0.31 0.01 0.00 -0.61 0.00 0.00 39.78 38.98 1n1j n ASN 91 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1n1j n LYS 92 N 0.97 -3.20 -3.84 3.52 4.76 0.32 -4.98 118.16 115.72 1n1j n LYS 92 Ca 0.17 0.79 -0.21 0.00 -2.87 0.00 0.00 58.31 56.19 1n1j n LYS 92 Cb 0.43 -5.51 -0.02 0.00 -1.84 0.00 0.00 35.03 28.09 1n1j n LYS 92 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 1n1j s ARG 93 N -5.44 3.16 0.00 1.97 0.52 -0.66 -5.02 118.95 113.48 1n1j s ARG 93 Ca 0.17 -0.95 0.07 0.00 -0.52 0.00 0.00 55.73 54.50 1n1j s ARG 93 Cb -0.08 -2.75 0.03 0.00 0.52 0.00 0.00 34.95 32.66 1n1j s ARG 93 CO 0.21 0.28 0.63 0.54 0.02 0.00 0.00 175.30 176.98 1n1j n ARG 94 N -1.42 1.15 -4.14 3.54 5.12 -1.26 -4.37 116.66 115.27 1n1j n ARG 94 Ca -0.05 -0.72 -0.34 0.00 -1.93 0.00 0.00 57.85 54.80 1n1j n ARG 94 Cb 0.58 -1.06 -0.15 0.00 -1.16 0.00 0.00 32.46 30.66 1n1j n ARG 94 CO 0.00 0.00 0.00 0.99 -1.93 0.00 0.00 177.63 176.69 1n1j s THR 95 N -0.85 2.73 0.01 0.55 2.01 -1.26 -5.09 115.64 113.74 1n1j s THR 95 Ca 0.07 -0.72 -0.30 0.00 0.31 0.00 0.00 61.69 61.05 1n1j s THR 95 Cb 0.06 -2.19 -0.05 0.00 0.01 0.00 0.00 72.50 70.33 1n1j s THR 95 CO 0.13 0.49 1.27 -0.22 -0.69 0.00 0.00 174.62 175.60 1n1j s LEU 96 N 1.23 4.32 0.31 4.42 0.20 -1.26 -4.96 118.68 122.94 1n1j s LEU 96 Ca 0.03 1.99 0.10 0.00 0.69 0.00 0.00 54.13 56.94 1n1j s LEU 96 Cb -0.14 -3.57 -0.05 0.00 -0.43 0.00 0.00 46.19 42.00 1n1j s LEU 96 CO -0.06 -0.60 -0.06 -1.10 -0.29 0.00 0.00 176.35 174.25 1n1j s GLN 97 N 1.86 2.00 0.34 1.98 -0.21 -1.26 -5.04 119.66 119.33 1n1j s GLN 97 Ca 0.60 -1.69 0.05 0.00 0.02 0.00 0.00 55.36 54.34 1n1j s GLN 97 Cb -0.29 -1.92 0.70 0.00 1.00 0.00 0.00 33.01 32.50 1n1j s GLN 97 CO 0.26 0.25 1.91 -0.09 -2.12 0.00 0.00 175.29 175.49 1n1j h ARG 98 N 1.97 0.79 0.00 2.91 2.43 -2.00 -0.57 114.38 119.92 1n1j h ARG 98 Ca -0.42 -0.05 -0.03 0.00 -0.81 0.00 0.00 59.98 58.67 1n1j h ARG 98 Cb 1.25 -0.18 -0.00 0.00 -0.42 0.00 0.00 29.97 30.62 1n1j h ARG 98 CO 0.64 0.53 -0.13 -2.95 -1.51 0.00 0.00 179.97 176.54 1n1j h ASN 99 N 0.82 0.00 0.02 -3.80 -1.07 -1.96 -0.14 115.58 109.45 1n1j h ASN 99 Ca 0.39 0.00 -0.18 0.00 0.07 0.00 0.00 56.30 56.59 1n1j h ASN 99 Cb 0.43 0.00 -0.00 0.00 -2.07 0.00 0.00 38.32 36.67 1n1j h ASN 99 CO -0.16 0.13 -0.62 0.44 0.07 0.00 0.00 177.43 177.29 1n1j h ASP 100 N 0.00 0.68 -0.20 6.14 3.32 -1.42 -1.65 116.42 123.28 1n1j h ASP 100 Ca -0.00 -0.39 -0.07 0.00 0.02 0.00 0.00 57.03 56.59 1n1j h ASP 100 Cb 0.37 -0.20 -0.00 0.00 0.22 0.00 0.00 39.33 39.72 1n1j h ASP 100 CO 0.02 1.13 -0.14 0.40 -1.72 0.00 0.00 179.24 178.92 1n1j h ILE 101 N 0.44 1.32 -0.96 0.35 2.04 -1.06 -1.09 117.51 118.54 1n1j h ILE 101 Ca -0.01 -1.26 0.05 0.00 1.00 0.00 0.00 64.86 64.64 1n1j h ILE 101 Cb 1.19 1.71 -0.06 0.00 -0.74 0.00 0.00 36.82 38.91 1n1j h ILE 101 CO 0.12 0.38 0.62 0.00 0.00 0.00 0.00 178.15 179.27 1n1j h ALA 102 N 0.67 1.31 -0.22 1.87 0.00 -1.02 -1.04 119.26 120.83 1n1j h ALA 102 Ca 0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 1n1j h ALA 102 Cb 0.66 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1n1j h ALA 102 CO 0.04 0.44 0.01 1.98 0.00 0.00 0.00 179.25 181.73 1n1j h MET 103 N 1.16 0.38 -0.91 0.00 1.85 -1.14 -2.98 114.93 113.28 1n1j h MET 103 Ca 0.40 -0.11 0.07 0.00 -0.61 0.00 0.00 59.70 59.45 1n1j h MET 103 Cb 0.10 -0.04 -0.06 0.00 0.43 0.00 0.00 31.60 32.03 1n1j h MET 103 CO -0.15 0.55 0.59 0.00 -0.40 0.00 0.00 176.91 177.50 1n1j h ALA 104 N 0.81 1.53 -0.51 0.39 0.00 -0.60 -1.74 119.26 119.15 1n1j h ALA 104 Ca 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1n1j h ALA 104 Cb 0.37 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1n1j h ALA 104 CO 0.01 0.32 0.33 0.82 0.00 0.00 0.00 179.25 180.73 1n1j h ILE 105 N 1.00 1.13 0.00 0.00 2.04 -1.06 -1.65 117.51 118.98 1n1j h ILE 105 Ca 0.40 -0.24 0.00 0.00 1.00 0.00 0.00 64.86 66.02 1n1j h ILE 105 Cb 0.25 0.38 0.00 0.00 -0.74 0.00 0.00 36.82 36.72 1n1j h ILE 105 CO -0.16 0.13 0.00 0.35 0.00 0.00 0.00 178.15 178.47 1n1j n THR 106 N -4.46 0.13 0.38 -0.27 -2.24 -0.66 -3.60 114.28 103.56 1n1j n THR 106 Ca 0.05 0.03 0.06 0.00 -2.27 0.00 0.00 64.05 61.92 1n1j n THR 106 Cb 0.05 -0.60 0.07 0.00 -2.10 0.00 0.00 70.33 67.76 1n1j n THR 106 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1n1j n LYS 107 N -1.27 1.03 -3.80 -0.78 4.76 -0.62 -4.93 118.16 112.55 1n1j n LYS 107 Ca 0.13 -1.36 -0.24 0.00 -2.87 0.00 0.00 58.31 53.97 1n1j n LYS 107 Cb 0.20 -1.24 -0.17 0.00 -1.84 0.00 0.00 35.03 31.98 1n1j n LYS 107 CO 0.00 0.00 0.00 0.12 -1.37 0.00 0.00 177.40 176.15 1n1j s PHE 108 N -0.99 0.87 0.45 2.13 5.36 -1.21 -5.02 117.98 119.57 1n1j s PHE 108 Ca 0.16 -0.32 0.16 0.00 -0.96 0.00 0.00 56.93 55.97 1n1j s PHE 108 Cb 0.10 -0.91 1.10 0.00 -0.34 0.00 0.00 43.02 42.98 1n1j s PHE 108 CO 0.15 -0.38 1.97 0.38 -1.46 0.00 0.00 175.22 175.88 1n1j h ASP 109 N 8.29 0.30 0.39 6.13 3.04 -1.92 0.06 116.42 132.72 1n1j h ASP 109 Ca -0.22 0.01 -0.00 0.00 -3.24 0.00 0.00 57.03 53.58 1n1j h ASP 109 Cb 1.13 -0.05 -0.00 0.00 -1.04 0.00 0.00 39.33 39.36 1n1j h ASP 109 CO 0.30 0.17 -0.00 -0.61 -2.04 0.00 0.00 179.24 177.06 1n1j h GLN 110 N 0.33 0.00 -0.70 4.15 4.15 -1.95 -1.89 115.11 119.20 1n1j h GLN 110 Ca 0.29 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.71 1n1j h GLN 110 Cb 0.68 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.37 1n1j h GLN 110 CO -0.07 0.00 0.00 1.19 -1.93 0.00 0.00 178.83 178.02 1n1j n PHE 111 N -3.10 0.95 -0.34 3.99 3.72 0.01 -4.55 117.46 118.14 1n1j n PHE 111 Ca -0.02 -0.50 0.14 0.00 -0.05 0.00 0.00 57.45 57.03 1n1j n PHE 111 Cb 0.16 -0.01 0.36 0.00 -0.94 0.00 0.00 39.48 39.05 1n1j n PHE 111 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 176.76 176.27 1n1j h ASP 112 N 4.11 0.72 0.11 4.37 3.32 -1.37 -0.29 116.42 127.39 1n1j h ASP 112 Ca 0.00 0.09 0.00 0.00 0.02 0.00 0.00 57.03 57.14 1n1j h ASP 112 Cb 0.98 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 40.49 1n1j h ASP 112 CO 0.00 0.25 0.00 2.22 -1.72 0.00 0.00 179.24 179.99 1n1j n PHE 113 N -4.73 0.71 1.02 4.55 1.16 -1.26 -2.05 117.46 116.85 1n1j n PHE 113 Ca 0.23 0.35 0.12 0.00 -1.87 0.00 0.00 57.45 56.28 1n1j n PHE 113 Cb 0.61 -1.07 0.06 0.00 -1.61 0.00 0.00 39.48 37.47 1n1j n PHE 113 CO 0.00 0.00 0.00 1.28 -1.87 0.00 0.00 176.76 176.17 1n1j n LEU 114 N -2.22 2.39 -0.27 5.98 4.77 -0.12 -4.61 117.00 122.93 1n1j n LEU 114 Ca -0.01 -0.84 0.06 0.00 -0.03 0.00 0.00 56.01 55.19 1n1j n LEU 114 Cb 0.06 -0.00 0.20 0.00 -2.33 0.00 0.00 43.42 41.35 1n1j n LEU 114 CO 0.11 0.42 1.05 0.40 -1.33 0.00 0.00 177.39 178.04 1n1j h ILE 115 N 3.33 0.69 -0.00 -0.08 2.04 -1.48 -0.65 117.51 121.36 1n1j h ILE 115 Ca 0.00 -0.18 0.00 0.00 1.00 0.00 0.00 64.86 65.68 1n1j h ILE 115 Cb 0.85 0.13 0.00 0.00 -0.74 0.00 0.00 36.82 37.06 1n1j h ILE 115 CO 0.00 0.09 -0.35 0.47 0.00 0.00 0.00 178.15 178.36 1n1j n ASP 116 N -4.95 0.43 0.11 1.72 8.00 -1.26 -3.06 116.55 117.54 1n1j n ASP 116 Ca 0.15 -0.16 -0.23 0.00 0.71 0.00 0.00 54.79 55.26 1n1j n ASP 116 Cb 0.41 0.06 -0.15 0.00 -0.02 0.00 0.00 41.12 41.42 1n1j n ASP 116 CO 0.00 0.00 0.00 0.40 -0.39 0.00 0.00 177.20 177.21 1n1j h ILE 117 N 0.12 1.30 -2.51 0.53 1.08 -1.44 -3.40 117.51 113.20 1n1j h ILE 117 Ca 0.00 -2.62 -0.60 0.00 -0.39 0.00 0.00 64.86 61.25 1n1j h ILE 117 Cb 0.49 3.05 -0.40 0.00 -3.07 0.00 0.00 36.82 36.90 1n1j h ILE 117 CO 0.00 0.78 -0.85 0.52 -0.69 0.00 0.00 178.15 177.91 1n1j n VAL 118 N -3.84 -0.06 -2.52 1.67 0.31 -0.65 -5.12 118.33 108.12 1n1j n VAL 118 Ca -0.17 -4.05 -0.33 0.00 -0.01 0.00 0.00 64.34 59.78 1n1j n VAL 118 Cb 1.01 -1.88 -0.04 0.00 -0.91 0.00 0.00 33.84 32.03 1n1j n VAL 118 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 1n1j s PRO 119 N -0.73 3.91 0.00 5.55 0.04 -1.17 -4.41 135.00 138.18 1n1j s PRO 119 Ca 0.31 1.16 0.18 0.00 0.04 0.00 0.00 61.00 62.69 1n1j s PRO 119 Cb 0.04 -2.12 1.06 0.00 0.04 0.00 0.00 34.50 33.52 1n1j s PRO 119 CO -0.17 -0.32 1.46 0.54 0.04 0.00 0.00 177.00 178.56