#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3lyl n LEU 3 N 0.00 4.17 -0.30 2.46 4.77 -1.09 -4.67 117.00 122.34 3lyl n LEU 3 Ca 0.00 -2.10 0.14 0.00 -0.03 0.00 0.00 56.01 54.02 3lyl n LEU 3 Cb 0.00 -0.53 0.30 0.00 -2.33 0.00 0.00 43.42 40.86 3lyl n LEU 3 CO 0.00 0.75 0.95 -1.13 -1.33 0.00 0.00 177.39 176.63 3lyl h ASN 4 N 3.69 0.02 0.37 -1.43 -0.73 -1.67 -1.51 115.58 114.32 3lyl h ASN 4 Ca 0.00 0.20 0.00 0.00 1.87 0.00 0.00 56.30 58.37 3lyl h ASN 4 Cb 1.25 0.27 0.00 0.00 0.27 0.00 0.00 38.32 40.10 3lyl h ASN 4 CO 0.18 -0.16 -0.24 -0.62 -0.37 0.00 0.00 177.43 176.22 3lyl n GLU 5 N -5.22 0.59 -2.86 6.67 1.02 -1.26 -4.66 120.64 114.91 3lyl n GLU 5 Ca 0.22 -0.29 -0.31 0.00 -0.02 0.00 0.00 57.16 56.76 3lyl n GLU 5 Cb 0.71 -1.49 -0.04 0.00 -0.02 0.00 0.00 31.44 30.59 3lyl n GLU 5 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 3lyl s LYS 6 N -2.61 3.90 -0.16 3.49 -0.14 -0.58 -4.95 119.74 118.69 3lyl s LYS 6 Ca 0.23 0.65 0.00 0.00 -1.36 0.00 0.00 55.97 55.49 3lyl s LYS 6 Cb 0.19 -2.35 0.00 0.00 -1.68 0.00 0.00 37.83 34.00 3lyl s LYS 6 CO 0.54 -0.02 -0.16 0.08 -0.76 0.00 0.00 175.35 175.03 3lyl s VAL 7 N -2.29 2.51 -0.04 3.17 1.01 -1.26 -0.96 120.40 122.55 3lyl s VAL 7 Ca 0.54 -0.81 -0.00 0.00 0.00 0.00 0.00 61.98 61.71 3lyl s VAL 7 Cb -0.10 -2.06 -0.04 0.00 0.00 0.00 0.00 36.38 34.18 3lyl s VAL 7 CO 0.26 0.52 0.01 0.00 0.00 0.00 0.00 175.10 175.89 3lyl s ALA 8 N 0.99 3.33 -0.22 5.51 0.00 0.88 -0.49 121.76 131.76 3lyl s ALA 8 Ca -0.02 -0.88 -0.03 0.00 0.00 0.00 0.00 51.96 51.03 3lyl s ALA 8 Cb -0.15 -1.44 -0.00 0.00 0.00 0.00 0.00 23.12 21.53 3lyl s ALA 8 CO -0.03 0.63 -0.05 -1.17 0.00 0.00 0.00 175.76 175.13 3lyl s LEU 9 N -1.31 2.85 -0.23 0.00 2.96 0.81 0.51 118.68 124.28 3lyl s LEU 9 Ca 0.17 -0.43 0.00 0.00 -0.22 0.00 0.00 54.13 53.66 3lyl s LEU 9 Cb -0.12 -1.72 0.03 0.00 0.50 0.00 0.00 46.19 44.89 3lyl s LEU 9 CO 0.07 -0.02 -0.11 -0.69 -1.32 0.00 0.00 176.35 174.28 3lyl s VAL 10 N 1.46 2.45 0.30 1.68 1.01 -0.09 -0.88 120.40 126.32 3lyl s VAL 10 Ca 0.06 -1.18 -0.24 0.00 0.00 0.00 0.00 61.98 60.61 3lyl s VAL 10 Cb -0.14 -2.25 -0.09 0.00 0.00 0.00 0.00 36.38 33.90 3lyl s VAL 10 CO -0.04 0.22 0.88 0.42 0.00 0.00 0.00 175.10 176.59 3lyl s THR 11 N 1.25 4.31 -1.22 3.92 -4.23 -1.10 -1.95 115.64 116.61 3lyl s THR 11 Ca -0.01 1.68 -0.01 0.00 -1.18 0.00 0.00 61.69 62.17 3lyl s THR 11 Cb -0.17 -3.97 -0.01 0.00 1.34 0.00 0.00 72.50 69.70 3lyl s THR 11 CO -0.07 0.16 0.89 0.61 -0.54 0.00 0.00 174.62 175.67 3lyl n GLY 12 N 0.61 -0.41 0.43 3.99 0.00 -1.01 -4.00 105.19 104.80 3lyl n GLY 12 Ca 0.01 0.15 0.13 0.00 0.00 0.00 0.00 46.02 46.31 3lyl n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3lyl n ALA 13 N -4.11 2.57 -0.02 4.61 0.00 -0.58 -4.25 120.51 118.73 3lyl n ALA 13 Ca -0.27 -0.43 -0.09 0.00 0.00 0.00 0.00 53.44 52.65 3lyl n ALA 13 Cb 0.67 -1.18 -0.02 0.00 0.00 0.00 0.00 19.45 18.91 3lyl n ALA 13 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 3lyl h SER 14 N 1.94 -0.56 -2.91 0.00 0.02 -1.89 -2.86 113.55 107.28 3lyl h SER 14 Ca 0.00 0.11 -0.16 0.00 -0.84 0.00 0.00 61.79 60.89 3lyl h SER 14 Cb 0.42 0.27 -0.04 0.00 0.14 0.00 0.00 62.40 63.19 3lyl h SER 14 CO 0.00 -0.22 -0.13 -2.11 -1.14 0.00 0.00 176.83 173.23 3lyl n ARG 15 N -5.33 0.25 0.00 3.45 1.85 -1.26 -4.66 116.66 110.96 3lyl n ARG 15 Ca -0.02 -1.32 0.00 0.00 -1.00 0.00 0.00 57.85 55.51 3lyl n ARG 15 Cb 0.24 1.18 0.00 0.00 -1.05 0.00 0.00 32.46 32.83 3lyl n ARG 15 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3lyl n GLY 16 N -0.26 1.97 0.33 2.89 0.00 -1.26 -1.68 105.19 107.18 3lyl n GLY 16 Ca 0.02 -0.40 0.05 0.00 0.00 0.00 0.00 46.02 45.69 3lyl n GLY 16 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3lyl h ILE 17 N 0.00 0.89 -0.14 -0.61 2.04 -1.91 -1.20 117.51 116.58 3lyl h ILE 17 Ca 0.00 -0.29 0.01 0.00 1.00 0.00 0.00 64.86 65.58 3lyl h ILE 17 Cb 0.00 -0.04 -0.01 0.00 -0.74 0.00 0.00 36.82 36.03 3lyl h ILE 17 CO 0.00 0.16 0.06 1.23 0.00 0.00 0.00 178.15 179.59 3lyl h GLY 18 N 0.85 0.18 0.87 5.37 0.00 -1.66 -1.07 103.07 107.62 3lyl h GLY 18 Ca 0.45 -0.04 -0.04 0.00 0.00 0.00 0.00 47.33 47.70 3lyl h GLY 18 CO -0.27 0.03 0.01 -2.75 0.00 0.00 0.00 176.54 173.56 3lyl h PHE 19 N 0.13 0.54 -0.72 5.60 3.04 -0.44 -1.77 116.94 123.32 3lyl h PHE 19 Ca 0.06 -0.09 0.00 0.00 3.98 0.00 0.00 57.97 61.92 3lyl h PHE 19 Cb 0.03 -0.14 -0.04 0.00 2.56 0.00 0.00 35.95 38.36 3lyl h PHE 19 CO -0.10 0.63 0.45 0.93 -2.02 0.00 0.00 178.31 178.20 3lyl h GLU 20 N 0.29 0.97 -0.03 1.11 4.39 -1.19 0.17 114.58 120.30 3lyl h GLU 20 Ca 0.08 -0.07 0.01 0.00 0.34 0.00 0.00 59.36 59.72 3lyl h GLU 20 Cb 0.41 -0.21 -0.02 0.00 -0.10 0.00 0.00 28.75 28.83 3lyl h GLU 20 CO 0.01 0.66 -0.05 0.28 -1.16 0.00 0.00 179.01 178.76 3lyl h VAL 21 N 0.99 0.86 -0.27 3.13 2.07 -0.93 0.36 116.25 122.45 3lyl h VAL 21 Ca 0.26 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.85 3lyl h VAL 21 Cb -0.07 0.86 -0.07 0.00 -1.52 0.00 0.00 31.29 30.49 3lyl h VAL 21 CO -0.05 0.00 -0.18 0.00 0.02 0.00 0.00 177.57 177.36 3lyl h ALA 22 N 0.95 0.02 -0.68 1.67 0.00 -0.59 0.09 119.26 120.71 3lyl h ALA 22 Ca 0.03 0.10 0.05 0.00 0.00 0.00 0.00 54.91 55.09 3lyl h ALA 22 Cb 0.12 0.40 -0.05 0.00 0.00 0.00 0.00 17.79 18.26 3lyl h ALA 22 CO -0.08 -0.58 0.39 1.25 0.00 0.00 0.00 179.25 180.23 3lyl h HIS 23 N -0.15 0.72 -0.37 0.00 6.17 -0.64 -0.01 115.15 120.86 3lyl h HIS 23 Ca 0.15 0.02 -0.03 0.00 0.71 0.00 0.00 60.37 61.22 3lyl h HIS 23 Cb 0.38 -0.23 -0.02 0.00 2.52 0.00 0.00 27.41 30.07 3lyl h HIS 23 CO -0.36 0.36 0.11 0.00 0.71 0.00 0.00 177.93 178.75 3lyl h ALA 24 N 1.34 0.49 -0.15 5.26 0.00 0.54 -0.27 119.26 126.46 3lyl h ALA 24 Ca 0.30 -0.17 -0.13 0.00 0.00 0.00 0.00 54.91 54.91 3lyl h ALA 24 Cb 0.15 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.80 3lyl h ALA 24 CO -0.17 0.14 -0.40 -0.07 0.00 0.00 0.00 179.25 178.76 3lyl h LEU 25 N 0.45 0.62 -0.76 0.00 3.38 -0.73 -3.01 115.31 115.25 3lyl h LEU 25 Ca 0.12 -0.58 0.06 0.00 0.09 0.00 0.00 57.88 57.57 3lyl h LEU 25 Cb 0.27 -0.18 -0.06 0.00 0.09 0.00 0.00 40.66 40.78 3lyl h LEU 25 CO -0.00 1.09 0.45 0.00 0.09 0.00 0.00 178.44 180.06 3lyl h ALA 26 N 0.55 1.04 -0.98 1.53 0.00 -0.92 0.89 119.26 121.37 3lyl h ALA 26 Ca -0.01 0.01 0.26 0.00 0.00 0.00 0.00 54.91 55.17 3lyl h ALA 26 Cb 1.01 -0.17 -0.06 0.00 0.00 0.00 0.00 17.79 18.57 3lyl h ALA 26 CO 0.09 0.15 0.67 0.77 0.00 0.00 0.00 179.25 180.92 3lyl h SER 27 N 0.81 0.24 -0.01 0.00 0.02 -0.97 0.73 113.55 114.37 3lyl h SER 27 Ca 0.34 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.33 3lyl h SER 27 Cb 0.20 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.73 3lyl h SER 27 CO -0.19 0.07 0.00 0.29 -1.14 0.00 0.00 176.83 175.86 3lyl n LYS 28 N -4.42 1.39 0.00 3.45 5.02 0.26 -4.88 118.16 118.97 3lyl n LYS 28 Ca 0.22 -0.56 0.00 0.00 -2.02 0.00 0.00 58.31 55.94 3lyl n LYS 28 Cb 0.90 -1.48 0.00 0.00 -0.02 0.00 0.00 35.03 34.43 3lyl n LYS 28 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3lyl n GLY 29 N 1.10 0.67 3.76 0.72 0.00 0.25 -2.67 105.19 109.02 3lyl n GLY 29 Ca 0.21 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.85 3lyl n GLY 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3lyl s ALA 30 N -2.00 2.94 -0.04 4.61 0.00 -0.90 -3.87 121.76 122.50 3lyl s ALA 30 Ca 0.00 1.08 -0.27 0.00 0.00 0.00 0.00 51.96 52.77 3lyl s ALA 30 Cb 0.00 -3.45 -0.03 0.00 0.00 0.00 0.00 23.12 19.64 3lyl s ALA 30 CO 0.00 -0.90 0.86 0.99 0.00 0.00 0.00 175.76 176.71 3lyl s THR 31 N -1.45 4.94 -0.19 0.00 2.01 -0.13 -4.29 115.64 116.53 3lyl s THR 31 Ca 0.66 1.80 -0.01 0.00 0.31 0.00 0.00 61.69 64.45 3lyl s THR 31 Cb -0.33 -4.20 0.01 0.00 0.01 0.00 0.00 72.50 67.98 3lyl s THR 31 CO 0.40 0.19 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.69 3lyl s VAL 32 N 1.00 2.62 -0.35 3.82 1.01 -0.44 -0.08 120.40 127.97 3lyl s VAL 32 Ca 0.46 -0.76 -0.19 0.00 0.00 0.00 0.00 61.98 61.49 3lyl s VAL 32 Cb -0.19 -2.14 -0.00 0.00 0.00 0.00 0.00 36.38 34.05 3lyl s VAL 32 CO 0.23 0.50 0.54 -0.69 0.00 0.00 0.00 175.10 175.68 3lyl s VAL 33 N 1.24 4.98 -0.03 2.92 1.01 0.18 -0.90 120.40 129.80 3lyl s VAL 33 Ca 0.03 0.38 -0.02 0.00 0.00 0.00 0.00 61.98 62.37 3lyl s VAL 33 Cb -0.14 -4.00 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 3lyl s VAL 33 CO -0.07 -0.25 0.10 -0.83 0.00 0.00 0.00 175.10 174.05 3lyl s GLY 34 N 1.77 2.05 0.07 4.51 0.00 0.13 -0.91 107.32 114.94 3lyl s GLY 34 Ca 0.20 -0.81 0.09 0.00 0.00 0.00 0.00 44.72 44.20 3lyl s GLY 34 CO 0.14 -0.65 -0.22 -0.51 0.00 0.00 0.00 173.10 171.86 3lyl s THR 35 N -1.15 2.54 0.05 0.90 -4.23 -0.82 -1.00 115.64 111.93 3lyl s THR 35 Ca 0.21 -1.39 -0.03 0.00 -1.18 0.00 0.00 61.69 59.30 3lyl s THR 35 Cb -0.12 -2.08 -0.02 0.00 1.34 0.00 0.00 72.50 71.62 3lyl s THR 35 CO 0.12 0.27 0.04 0.00 -0.54 0.00 0.00 174.62 174.50 3lyl s ALA 36 N -0.95 0.20 0.29 3.99 0.00 -0.41 -1.53 121.76 123.36 3lyl s ALA 36 Ca 0.14 -0.88 0.01 0.00 0.00 0.00 0.00 51.96 51.23 3lyl s ALA 36 Cb -0.10 0.29 0.44 0.00 0.00 0.00 0.00 23.12 23.74 3lyl s ALA 36 CO 0.05 -0.36 1.78 1.79 0.00 0.00 0.00 175.76 179.02 3lyl h THR 37 N 3.36 1.24 -2.93 0.00 1.35 -1.87 -0.88 112.91 113.17 3lyl h THR 37 Ca -0.33 -1.04 -0.63 0.00 -0.55 0.00 0.00 66.41 63.86 3lyl h THR 37 Cb 1.17 1.07 -0.15 0.00 -1.73 0.00 0.00 68.15 68.51 3lyl h THR 37 CO 0.58 0.35 -0.75 -0.94 -0.25 0.00 0.00 175.52 174.51 3lyl s SER 38 N -6.74 4.02 0.20 5.36 1.04 -1.26 -4.65 113.70 111.68 3lyl s SER 38 Ca -0.08 -0.69 -0.09 0.00 0.48 0.00 0.00 55.95 55.57 3lyl s SER 38 Cb 0.14 -0.58 0.13 0.00 0.10 0.00 0.00 66.02 65.82 3lyl s SER 38 CO 0.79 0.10 1.76 -0.61 0.98 0.00 0.00 173.24 176.25 3lyl h GLN 39 N 2.86 1.11 -0.40 4.02 5.75 -1.96 -0.68 115.11 125.81 3lyl h GLN 39 Ca -0.46 -0.21 -0.01 0.00 -0.15 0.00 0.00 58.65 57.82 3lyl h GLN 39 Cb 1.21 -0.18 -0.02 0.00 1.07 0.00 0.00 27.48 29.57 3lyl h GLN 39 CO 0.53 0.92 0.20 0.00 -2.65 0.00 0.00 178.83 177.83 3lyl h ALA 40 N 1.14 0.51 -0.74 3.38 0.00 -1.98 0.11 119.26 121.69 3lyl h ALA 40 Ca 0.25 -0.10 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 3lyl h ALA 40 Cb 0.23 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3lyl h ALA 40 CO -0.02 0.07 0.24 0.77 0.00 0.00 0.00 179.25 180.32 3lyl h SER 41 N 0.51 1.07 -0.51 0.00 0.02 -1.93 0.34 113.55 113.05 3lyl h SER 41 Ca 0.14 -0.20 -0.04 0.00 -0.84 0.00 0.00 61.79 60.84 3lyl h SER 41 Cb 0.11 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.35 3lyl h SER 41 CO -0.02 0.98 0.16 0.00 -1.14 0.00 0.00 176.83 176.81 3lyl h ALA 42 N 1.12 0.66 -0.69 3.77 0.00 -0.84 -0.63 119.26 122.65 3lyl h ALA 42 Ca 0.24 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.89 3lyl h ALA 42 Cb 0.29 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 3lyl h ALA 42 CO -0.01 0.32 0.15 0.93 0.00 0.00 0.00 179.25 180.64 3lyl h GLU 43 N 0.69 1.12 -0.21 0.00 5.08 -0.37 -2.36 114.58 118.53 3lyl h GLU 43 Ca 0.16 -0.28 0.00 0.00 -1.00 0.00 0.00 59.36 58.25 3lyl h GLU 43 Cb 0.28 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.37 3lyl h GLU 43 CO -0.01 1.00 0.13 -0.22 -1.00 0.00 0.00 179.01 178.92 3lyl h LYS 44 N 1.06 0.29 -0.04 2.33 1.63 -0.06 -1.63 116.57 120.14 3lyl h LYS 44 Ca 0.22 -0.02 0.01 0.00 -0.85 0.00 0.00 60.65 60.01 3lyl h LYS 44 Cb 0.39 -0.06 -0.01 0.00 -0.60 0.00 0.00 32.23 31.95 3lyl h LYS 44 CO 0.01 0.22 -0.03 0.35 -3.45 0.00 0.00 179.45 176.54 3lyl h PHE 45 N 0.27 -0.07 -0.10 1.91 3.57 -1.01 -0.39 116.94 121.12 3lyl h PHE 45 Ca 0.08 0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.61 3lyl h PHE 45 Cb 0.00 0.04 -0.03 0.00 2.79 0.00 0.00 35.95 38.75 3lyl h PHE 45 CO -0.05 -0.05 -0.06 1.49 -2.23 0.00 0.00 178.31 177.41 3lyl h GLU 46 N -0.03 -0.05 -0.86 1.11 4.81 -1.22 -2.01 114.58 116.33 3lyl h GLU 46 Ca 0.03 0.00 0.01 0.00 -0.13 0.00 0.00 59.36 59.27 3lyl h GLU 46 Cb 0.07 0.01 -0.04 0.00 0.63 0.00 0.00 28.75 29.42 3lyl h GLU 46 CO -0.06 -0.03 0.56 -0.91 -0.73 0.00 0.00 179.01 177.83 3lyl h ASN 47 N -0.05 0.99 0.00 1.04 2.35 -1.23 -0.66 115.58 118.01 3lyl h ASN 47 Ca 0.06 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 55.78 3lyl h ASN 47 Cb 0.14 -0.25 0.00 0.00 0.05 0.00 0.00 38.32 38.26 3lyl h ASN 47 CO -0.13 0.72 0.00 -0.24 -1.65 0.00 0.00 177.43 176.13 3lyl n SER 48 N -4.40 0.00 0.00 5.81 2.88 -0.16 -1.17 113.62 116.57 3lyl n SER 48 Ca 0.10 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.64 3lyl n SER 48 Cb 0.03 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.49 3lyl n SER 48 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 3lyl n LYS 50 N -0.54 0.00 -0.24 -1.46 5.02 -0.26 -2.40 118.16 118.29 3lyl n LYS 50 Ca 0.00 0.00 -0.08 0.00 -2.02 0.00 0.00 58.31 56.21 3lyl n LYS 50 Cb 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 35.03 35.05 3lyl n LYS 50 CO 0.00 0.00 0.00 1.49 -0.52 0.00 0.00 177.40 178.37 3lyl h GLU 51 N 0.00 1.12 -0.14 1.97 4.81 -1.37 -1.80 114.58 119.17 3lyl h GLU 51 Ca 0.00 -0.30 0.00 0.00 -0.13 0.00 0.00 59.36 58.93 3lyl h GLU 51 Cb 0.00 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.25 3lyl h GLU 51 CO 0.00 1.02 0.00 1.63 -0.73 0.00 0.00 179.01 180.93 3lyl n LYS 52 N -4.21 1.05 -1.00 1.92 5.02 -1.01 -4.85 118.16 115.08 3lyl n LYS 52 Ca 0.04 -0.07 -0.00 0.00 -2.02 0.00 0.00 58.31 56.26 3lyl n LYS 52 Cb 0.29 -1.08 -0.00 0.00 -0.02 0.00 0.00 35.03 34.23 3lyl n LYS 52 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3lyl n GLY 53 N 0.47 0.40 3.93 0.72 0.00 -0.68 -5.04 105.19 104.99 3lyl n GLY 53 Ca 0.01 -0.97 -0.26 0.00 0.00 0.00 0.00 46.02 44.80 3lyl n GLY 53 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3lyl s PHE 54 N -2.00 3.48 -0.38 1.61 0.08 -1.26 -4.99 117.98 114.52 3lyl s PHE 54 Ca 0.00 0.38 -0.27 0.00 0.12 0.00 0.00 56.93 57.16 3lyl s PHE 54 Cb 0.00 -1.89 0.02 0.00 -0.57 0.00 0.00 43.02 40.57 3lyl s PHE 54 CO 0.00 0.26 0.99 0.15 -0.10 0.00 0.00 175.22 176.52 3lyl s LYS 55 N -3.73 3.85 -0.03 0.44 1.02 -1.26 -3.93 119.74 116.09 3lyl s LYS 55 Ca 0.40 0.65 -0.08 0.00 0.02 0.00 0.00 55.97 56.96 3lyl s LYS 55 Cb -0.10 -3.82 0.01 0.00 -0.52 0.00 0.00 37.83 33.40 3lyl s LYS 55 CO 0.31 -1.03 0.17 0.00 -0.92 0.00 0.00 175.35 173.89 3lyl s ALA 56 N 3.70 -0.43 -0.04 5.17 0.00 -1.26 -1.32 121.76 127.57 3lyl s ALA 56 Ca 0.41 0.20 0.03 0.00 0.00 0.00 0.00 51.96 52.60 3lyl s ALA 56 Cb -0.11 -0.08 0.01 0.00 0.00 0.00 0.00 23.12 22.93 3lyl s ALA 56 CO 0.21 -0.16 -0.12 0.50 0.00 0.00 0.00 175.76 176.19 3lyl s ARG 57 N -0.72 1.39 -0.18 0.00 6.06 -0.08 -4.90 118.95 120.52 3lyl s ARG 57 Ca -0.08 -0.40 -0.04 0.00 -2.50 0.00 0.00 55.73 52.71 3lyl s ARG 57 Cb -0.05 -1.22 -0.02 0.00 0.06 0.00 0.00 34.95 33.73 3lyl s ARG 57 CO 0.01 0.11 -0.04 0.20 -2.50 0.00 0.00 175.30 173.08 3lyl s GLY 58 N 0.34 1.65 0.17 8.12 0.00 -1.26 0.22 107.32 116.57 3lyl s GLY 58 Ca -0.07 -0.99 0.06 0.00 0.00 0.00 0.00 44.72 43.72 3lyl s GLY 58 CO 0.02 0.16 -0.13 1.08 0.00 0.00 0.00 173.10 174.22 3lyl s LEU 59 N 0.90 2.52 0.10 0.66 1.43 -0.17 -4.62 118.68 119.50 3lyl s LEU 59 Ca -0.01 -0.97 -0.27 0.00 -1.03 0.00 0.00 54.13 51.85 3lyl s LEU 59 Cb -0.15 -0.56 -0.06 0.00 0.03 0.00 0.00 46.19 45.46 3lyl s LEU 59 CO 0.01 -0.21 0.84 -0.69 0.23 0.00 0.00 176.35 176.53 3lyl s VAL 60 N -2.89 4.55 -0.26 -1.59 1.01 -1.26 -1.28 120.40 118.68 3lyl s VAL 60 Ca 0.18 1.81 -0.09 0.00 0.00 0.00 0.00 61.98 63.87 3lyl s VAL 60 Cb -0.01 -4.20 0.11 0.00 0.00 0.00 0.00 36.38 32.29 3lyl s VAL 60 CO 0.04 0.39 0.57 -0.22 0.00 0.00 0.00 175.10 175.88 3lyl s LEU 61 N -0.31 -0.96 -0.24 3.92 2.96 -0.34 -4.79 118.68 118.92 3lyl s LEU 61 Ca 0.41 1.38 -0.04 0.00 -0.22 0.00 0.00 54.13 55.66 3lyl s LEU 61 Cb -0.22 1.99 0.00 0.00 0.50 0.00 0.00 46.19 48.46 3lyl s LEU 61 CO 0.26 -0.22 -0.02 0.21 -1.32 0.00 0.00 176.35 175.25 3lyl s ASN 62 N 2.71 4.45 0.00 3.68 3.84 -1.26 -4.18 114.94 124.18 3lyl s ASN 62 Ca -0.05 -0.55 0.16 0.00 0.21 0.00 0.00 52.86 52.63 3lyl s ASN 62 Cb -0.12 -1.75 0.77 0.00 -0.55 0.00 0.00 41.25 39.60 3lyl s ASN 62 CO -0.17 -0.07 1.52 0.00 -2.79 0.00 0.00 177.10 175.59 3lyl n ILE 63 N 4.78 0.11 0.52 -5.21 3.06 -1.26 -2.85 119.36 118.51 3lyl n ILE 63 Ca -0.17 -0.15 0.07 0.00 -2.50 0.00 0.00 62.75 59.99 3lyl n ILE 63 Cb 0.49 0.01 -0.09 0.00 0.54 0.00 0.00 39.64 40.60 3lyl n ILE 63 CO 0.00 0.00 0.00 -1.20 -2.50 0.00 0.00 176.55 172.85 3lyl n SER 64 N -0.28 0.88 -4.37 9.51 7.64 -1.26 -4.74 113.62 121.00 3lyl n SER 64 Ca 0.12 -0.65 -0.41 0.00 1.01 0.00 0.00 58.87 58.94 3lyl n SER 64 Cb 0.16 1.14 -0.11 0.00 -1.01 0.00 0.00 64.21 64.39 3lyl n SER 64 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3lyl s ASP 65 N -2.60 5.74 0.46 6.43 2.15 -1.13 -4.96 116.67 122.77 3lyl s ASP 65 Ca 0.03 -1.02 0.20 0.00 0.43 0.00 0.00 52.55 52.19 3lyl s ASP 65 Cb 0.10 -2.02 1.19 0.00 -0.30 0.00 0.00 42.92 41.89 3lyl s ASP 65 CO 0.58 -0.39 1.92 0.40 -0.17 0.00 0.00 175.17 177.51 3lyl h ILE 66 N 5.88 0.73 -0.68 4.11 2.04 -1.90 -0.13 117.51 127.57 3lyl h ILE 66 Ca -0.25 -0.09 -0.08 0.00 1.00 0.00 0.00 64.86 65.44 3lyl h ILE 66 Cb 1.10 0.44 -0.03 0.00 -0.74 0.00 0.00 36.82 37.59 3lyl h ILE 66 CO 0.67 0.05 0.11 -0.33 0.00 0.00 0.00 178.15 178.65 3lyl h GLU 67 N 0.27 1.12 -0.33 2.37 4.39 -1.93 -2.12 114.58 118.36 3lyl h GLU 67 Ca 0.37 -0.30 -0.13 0.00 0.34 0.00 0.00 59.36 59.63 3lyl h GLU 67 Cb 1.05 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 29.56 3lyl h GLU 67 CO -0.09 1.02 -0.31 1.03 -1.16 0.00 0.00 179.01 179.50 3lyl h SER 68 N 1.05 0.85 -0.39 1.42 0.87 -1.30 -1.91 113.55 114.15 3lyl h SER 68 Ca 0.21 -0.46 0.05 0.00 -1.23 0.00 0.00 61.79 60.36 3lyl h SER 68 Cb 0.44 -0.24 -0.05 0.00 -0.44 0.00 0.00 62.40 62.11 3lyl h SER 68 CO 0.01 1.14 0.12 0.40 -0.53 0.00 0.00 176.83 177.97 3lyl h ILE 69 N 0.58 0.85 -0.18 2.23 2.04 -1.40 -1.79 117.51 119.85 3lyl h ILE 69 Ca 0.06 -0.09 0.03 0.00 1.00 0.00 0.00 64.86 65.85 3lyl h ILE 69 Cb 0.89 0.57 -0.03 0.00 -0.74 0.00 0.00 36.82 37.51 3lyl h ILE 69 CO 0.08 0.05 0.00 -0.61 0.00 0.00 0.00 178.15 177.67 3lyl h GLN 70 N 0.26 0.06 -0.74 2.37 4.15 -1.11 -2.22 115.11 117.88 3lyl h GLN 70 Ca 0.18 -0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.59 3lyl h GLN 70 Cb 0.18 -0.01 -0.04 0.00 0.21 0.00 0.00 27.48 27.83 3lyl h GLN 70 CO -0.21 0.04 0.41 -0.97 -1.93 0.00 0.00 178.83 176.17 3lyl h ASN 71 N 0.06 0.92 0.02 -0.69 -1.24 -1.13 -2.91 115.58 110.62 3lyl h ASN 71 Ca 0.08 -0.07 -0.00 0.00 0.71 0.00 0.00 56.30 57.02 3lyl h ASN 71 Cb 0.10 -0.23 0.00 0.00 0.73 0.00 0.00 38.32 38.92 3lyl h ASN 71 CO -0.14 0.74 -0.01 0.15 -1.29 0.00 0.00 177.43 176.88 3lyl h PHE 72 N 1.04 -0.03 0.00 0.67 3.57 -0.87 -1.93 116.94 119.38 3lyl h PHE 72 Ca 0.26 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.74 3lyl h PHE 72 Cb 0.02 0.01 -0.00 0.00 2.79 0.00 0.00 35.95 38.77 3lyl h PHE 72 CO 0.01 0.28 -0.10 0.74 -2.23 0.00 0.00 178.31 177.00 3lyl h PHE 73 N -0.33 0.00 -0.25 0.41 0.04 -1.38 -1.79 116.94 113.63 3lyl h PHE 73 Ca -0.00 0.00 -0.19 0.00 2.80 0.00 0.00 57.97 60.58 3lyl h PHE 73 Cb 0.32 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.47 3lyl h PHE 73 CO 0.03 0.10 -0.58 0.00 -0.60 0.00 0.00 178.31 177.26 3lyl h ALA 74 N 1.90 0.49 -0.23 2.45 0.00 -1.29 -1.87 119.26 120.70 3lyl h ALA 74 Ca -0.00 -0.53 -0.03 0.00 0.00 0.00 0.00 54.91 54.35 3lyl h ALA 74 Cb 0.38 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 3lyl h ALA 74 CO 0.01 0.68 0.01 1.49 0.00 0.00 0.00 179.25 181.45 3lyl h GLU 75 N 0.61 0.40 -0.27 0.00 4.57 -0.55 -1.92 114.58 117.42 3lyl h GLU 75 Ca 0.00 -0.12 -0.07 0.00 -1.18 0.00 0.00 59.36 57.99 3lyl h GLU 75 Cb 1.18 -0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 29.72 3lyl h GLU 75 CO 0.12 0.57 -0.14 -0.84 -1.18 0.00 0.00 179.01 177.54 3lyl h ILE 76 N 0.18 1.23 -0.16 2.32 3.07 -1.43 -1.31 117.51 121.41 3lyl h ILE 76 Ca 0.07 -1.03 0.04 0.00 1.55 0.00 0.00 64.86 65.49 3lyl h ILE 76 Cb 0.38 1.19 -0.04 0.00 -0.27 0.00 0.00 36.82 38.08 3lyl h ILE 76 CO 0.01 0.33 -0.09 0.50 -1.05 0.00 0.00 178.15 177.85 3lyl h LYS 77 N 0.42 -0.08 0.00 0.16 3.64 -1.15 -0.55 116.57 119.01 3lyl h LYS 77 Ca 0.08 0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.41 3lyl h LYS 77 Cb 0.51 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.34 3lyl h LYS 77 CO 0.03 -0.05 -0.24 0.00 -2.27 0.00 0.00 179.45 176.92 3lyl h ALA 78 N 1.05 1.22 -0.06 5.00 0.00 -1.04 -1.79 119.26 123.65 3lyl h ALA 78 Ca 0.09 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.79 3lyl h ALA 78 Cb 0.23 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.98 3lyl h ALA 78 CO -0.22 0.30 0.00 0.39 0.00 0.00 0.00 179.25 179.72 3lyl n GLU 79 N -3.70 1.45 -3.55 0.00 1.02 -0.52 -4.92 120.64 110.42 3lyl n GLU 79 Ca -0.01 -0.66 -0.19 0.00 -0.02 0.00 0.00 57.16 56.28 3lyl n GLU 79 Cb 0.36 -1.41 0.07 0.00 -0.02 0.00 0.00 31.44 30.43 3lyl n GLU 79 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3lyl n ASN 80 N -0.16 -1.95 -4.07 1.62 3.02 -0.67 -4.99 115.26 108.06 3lyl n ASN 80 Ca 0.18 -0.69 -0.33 0.00 -0.03 0.00 0.00 54.58 53.71 3lyl n ASN 80 Cb 0.25 -4.70 -0.14 0.00 -0.61 0.00 0.00 39.78 34.58 3lyl n ASN 80 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3lyl s LEU 81 N -6.54 4.50 -0.19 3.41 1.43 -0.30 -5.05 118.68 115.95 3lyl s LEU 81 Ca 0.04 -1.88 -0.14 0.00 -1.03 0.00 0.00 54.13 51.12 3lyl s LEU 81 Cb -0.02 -1.66 -0.04 0.00 0.03 0.00 0.00 46.19 44.49 3lyl s LEU 81 CO 0.76 -0.36 0.32 0.00 0.23 0.00 0.00 176.35 177.30 3lyl s ALA 82 N 1.03 3.58 -0.11 4.21 0.00 -1.26 -4.50 121.76 124.70 3lyl s ALA 82 Ca 0.05 -0.55 -0.30 0.00 0.00 0.00 0.00 51.96 51.16 3lyl s ALA 82 Cb -0.20 -2.49 -0.02 0.00 0.00 0.00 0.00 23.12 20.42 3lyl s ALA 82 CO -0.06 -0.13 1.09 0.42 0.00 0.00 0.00 175.76 177.09 3lyl s ILE 83 N 0.93 4.56 -0.17 0.00 -1.09 -1.26 -4.48 121.20 119.69 3lyl s ILE 83 Ca 0.16 1.85 0.16 0.00 -2.23 0.00 0.00 60.65 60.59 3lyl s ILE 83 Cb -0.14 -4.19 -0.22 0.00 -1.58 0.00 0.00 42.46 36.33 3lyl s ILE 83 CO 0.06 -0.03 0.08 0.47 -1.23 0.00 0.00 174.94 174.28 3lyl n ASP 84 N 5.37 0.70 -3.97 3.58 8.00 0.35 -4.91 116.55 125.67 3lyl n ASP 84 Ca 0.10 0.00 -0.29 0.00 0.71 0.00 0.00 54.79 55.32 3lyl n ASP 84 Cb 0.47 0.97 -0.17 0.00 -0.02 0.00 0.00 41.12 42.38 3lyl n ASP 84 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3lyl s ILE 85 N -2.46 1.35 -0.17 0.53 1.01 -0.78 -1.33 121.20 119.34 3lyl s ILE 85 Ca -0.09 -0.49 -0.03 0.00 0.00 0.00 0.00 60.65 60.04 3lyl s ILE 85 Cb 0.05 -1.30 -0.02 0.00 0.01 0.00 0.00 42.46 41.21 3lyl s ILE 85 CO 0.72 0.42 -0.06 -0.22 0.00 0.00 0.00 174.94 175.80 3lyl s LEU 86 N 1.56 2.99 -0.29 2.97 2.96 0.23 -0.13 118.68 128.97 3lyl s LEU 86 Ca 0.05 -0.27 0.00 0.00 -0.22 0.00 0.00 54.13 53.69 3lyl s LEU 86 Cb -0.13 -1.72 0.06 0.00 0.50 0.00 0.00 46.19 44.90 3lyl s LEU 86 CO -0.09 0.10 -0.04 -0.69 -1.32 0.00 0.00 176.35 174.31 3lyl s VAL 87 N 0.75 2.63 -0.67 1.68 1.01 -0.06 -0.65 120.40 125.10 3lyl s VAL 87 Ca -0.03 -1.54 -0.26 0.00 0.00 0.00 0.00 61.98 60.15 3lyl s VAL 87 Cb -0.15 -2.55 0.04 0.00 0.00 0.00 0.00 36.38 33.72 3lyl s VAL 87 CO 0.02 -0.11 1.18 0.20 0.00 0.00 0.00 175.10 176.39 3lyl s ASN 88 N 1.19 6.25 -0.14 3.32 -0.87 -0.07 -2.73 114.94 121.90 3lyl s ASN 88 Ca -0.06 -0.38 0.17 0.00 -1.57 0.00 0.00 52.86 51.03 3lyl s ASN 88 Cb -0.20 -2.52 -0.25 0.00 -0.02 0.00 0.00 41.25 38.26 3lyl s ASN 88 CO -0.03 -1.62 0.16 -3.20 -2.57 0.00 0.00 177.10 169.84 3lyl n ASN 89 N 8.69 0.43 -4.30 -1.22 5.15 -1.26 -0.62 115.26 122.14 3lyl n ASN 89 Ca 0.03 0.00 -0.37 0.00 -0.60 0.00 0.00 54.58 53.64 3lyl n ASN 89 Cb 0.48 1.21 0.04 0.00 -0.53 0.00 0.00 39.78 40.99 3lyl n ASN 89 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3lyl n ALA 90 N -2.55 -2.83 0.00 5.20 0.00 -1.26 -4.86 120.51 114.21 3lyl n ALA 90 Ca -0.23 -0.23 0.00 0.00 0.00 0.00 0.00 53.44 52.98 3lyl n ALA 90 Cb 0.95 -1.55 0.00 0.00 0.00 0.00 0.00 19.45 18.85 3lyl n ALA 90 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3lyl n GLY 91 N 2.33 4.12 3.23 0.00 0.00 -1.26 -4.79 105.19 108.82 3lyl n GLY 91 Ca 0.07 -0.88 -0.10 0.00 0.00 0.00 0.00 46.02 45.12 3lyl n GLY 91 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3lyl s ILE 92 N -2.00 0.08 0.07 -0.61 -4.36 -1.26 -5.01 121.20 108.12 3lyl s ILE 92 Ca 0.00 -1.72 0.09 0.00 -0.26 0.00 0.00 60.65 58.76 3lyl s ILE 92 Cb 0.00 -1.99 -0.03 0.00 1.25 0.00 0.00 42.46 41.69 3lyl s ILE 92 CO 0.00 -0.38 -0.24 0.42 0.24 0.00 0.00 174.94 174.98 3lyl s THR 93 N -4.02 2.38 -0.44 8.37 -4.23 -1.26 -4.82 115.64 111.62 3lyl s THR 93 Ca 0.22 -1.46 0.04 0.00 -1.18 0.00 0.00 61.69 59.31 3lyl s THR 93 Cb 0.06 -1.99 0.17 0.00 1.34 0.00 0.00 72.50 72.07 3lyl s THR 93 CO 0.02 0.26 0.35 -0.13 -0.54 0.00 0.00 174.62 174.57 3lyl s ARG 94 N -1.59 1.06 0.43 3.99 1.81 -1.26 -5.05 118.95 118.34 3lyl s ARG 94 Ca 0.14 -2.19 -0.23 0.00 -1.72 0.00 0.00 55.73 51.72 3lyl s ARG 94 Cb -0.10 -1.65 -0.09 0.00 -0.45 0.00 0.00 34.95 32.66 3lyl s ARG 94 CO 0.05 -1.36 1.07 -0.51 -0.68 0.00 0.00 175.30 173.86 3lyl s ASP 95 N -0.03 6.54 -0.28 0.23 1.01 -1.26 -4.88 116.67 118.00 3lyl s ASP 95 Ca 0.31 2.06 -0.33 0.00 0.71 0.00 0.00 52.55 55.29 3lyl s ASP 95 Cb 0.00 -2.58 0.18 0.00 1.01 0.00 0.00 42.92 41.53 3lyl s ASP 95 CO -0.18 -0.65 1.36 0.21 0.21 0.00 0.00 175.17 176.12 3lyl s ASN 96 N -1.64 -0.04 0.00 0.27 3.84 -0.52 -5.04 114.94 111.82 3lyl s ASN 96 Ca 0.61 0.02 0.00 0.00 0.21 0.00 0.00 52.86 53.71 3lyl s ASN 96 Cb -0.22 0.03 0.00 0.00 -0.55 0.00 0.00 41.25 40.52 3lyl s ASN 96 CO 0.27 -0.05 0.09 0.18 -2.79 0.00 0.00 177.10 174.80 3lyl n LEU 97 N 0.28 0.03 -2.36 3.21 4.77 -1.26 -4.25 117.00 117.41 3lyl n LEU 97 Ca 0.02 0.09 -0.01 0.00 -0.03 0.00 0.00 56.01 56.08 3lyl n LEU 97 Cb 0.58 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.66 3lyl n LEU 97 CO 0.08 0.00 -0.39 0.54 -1.33 0.00 0.00 177.39 176.28 3lyl n ARG 100 N -0.10 -2.74 -4.19 3.23 1.74 -1.26 -5.06 116.66 108.28 3lyl n ARG 100 Ca 0.00 2.29 -0.11 0.00 -0.77 0.00 0.00 57.85 59.26 3lyl n ARG 100 Cb 0.00 -4.15 -0.10 0.00 -1.02 0.00 0.00 32.46 27.19 3lyl n ARG 100 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 3lyl s SER 102 N -1.03 0.94 0.41 0.55 1.04 -1.26 -5.13 113.70 109.22 3lyl s SER 102 Ca -0.05 -1.11 0.07 0.00 0.48 0.00 0.00 55.95 55.34 3lyl s SER 102 Cb 0.00 0.15 0.86 0.00 0.10 0.00 0.00 66.02 67.14 3lyl s SER 102 CO 0.57 -0.57 2.05 -0.33 0.98 0.00 0.00 173.24 175.94 3lyl h GLU 103 N 2.85 0.54 -0.10 4.02 4.39 -2.05 -0.62 114.58 123.62 3lyl h GLU 103 Ca -0.36 -0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.29 3lyl h GLU 103 Cb 1.19 -0.12 -0.00 0.00 -0.10 0.00 0.00 28.75 29.71 3lyl h GLU 103 CO 0.63 0.36 -0.02 0.22 -1.16 0.00 0.00 179.01 179.03 3lyl h ASP 104 N 0.56 0.19 -0.95 1.42 3.58 -2.02 -0.28 116.42 118.92 3lyl h ASP 104 Ca 0.16 -0.37 0.00 0.00 0.42 0.00 0.00 57.03 57.24 3lyl h ASP 104 Cb -0.03 -0.05 -0.05 0.00 1.72 0.00 0.00 39.33 40.92 3lyl h ASP 104 CO -0.04 0.51 0.61 -0.33 -2.88 0.00 0.00 179.24 177.12 3lyl h GLU 105 N -0.14 1.27 0.39 0.28 5.08 -1.81 0.42 114.58 120.06 3lyl h GLU 105 Ca 0.02 -0.09 -0.02 0.00 -1.00 0.00 0.00 59.36 58.27 3lyl h GLU 105 Cb 0.43 -0.28 0.00 0.00 0.50 0.00 0.00 28.75 29.41 3lyl h GLU 105 CO 0.01 0.86 -0.19 2.35 -1.00 0.00 0.00 179.01 181.04 3lyl h TRP 106 N 1.30 -0.48 -0.38 4.33 2.91 -1.05 -3.18 115.95 119.40 3lyl h TRP 106 Ca 0.35 -0.01 -0.11 0.00 1.13 0.00 0.00 58.89 60.25 3lyl h TRP 106 Cb -0.11 0.16 -0.01 0.00 -0.51 0.00 0.00 29.16 28.68 3lyl h TRP 106 CO 0.00 -0.15 -0.21 1.96 -1.03 0.00 0.00 178.44 179.01 3lyl h GLN 107 N -0.93 0.74 -0.16 2.65 4.20 -0.97 -2.37 115.11 118.26 3lyl h GLN 107 Ca -0.05 -0.29 0.05 0.00 0.06 0.00 0.00 58.65 58.42 3lyl h GLN 107 Cb 0.54 -0.04 -0.05 0.00 0.30 0.00 0.00 27.48 28.23 3lyl h GLN 107 CO 0.09 0.89 -0.17 0.77 -0.67 0.00 0.00 178.83 179.73 3lyl h SER 108 N 0.65 -0.53 -0.35 1.46 0.02 -1.04 0.15 113.55 113.91 3lyl h SER 108 Ca 0.09 0.10 -0.03 0.00 -0.84 0.00 0.00 61.79 61.12 3lyl h SER 108 Cb 0.70 0.26 -0.01 0.00 0.14 0.00 0.00 62.40 63.48 3lyl h SER 108 CO 0.05 -0.21 0.10 0.58 -1.14 0.00 0.00 176.83 176.21 3lyl h VAL 109 N -0.20 1.21 -0.89 2.27 2.07 -1.49 -1.14 116.25 118.09 3lyl h VAL 109 Ca 0.11 -0.69 -0.01 0.00 0.82 0.00 0.00 66.70 66.92 3lyl h VAL 109 Cb 0.36 1.01 -0.04 0.00 -1.52 0.00 0.00 31.29 31.09 3lyl h VAL 109 CO -0.28 0.24 0.50 0.40 0.02 0.00 0.00 177.57 178.45 3lyl h ILE 110 N 0.41 1.25 -0.25 4.57 1.08 -1.23 -0.07 117.51 123.27 3lyl h ILE 110 Ca 0.11 -0.60 -0.19 0.00 -0.39 0.00 0.00 64.86 63.79 3lyl h ILE 110 Cb 0.26 0.04 0.00 0.00 -3.07 0.00 0.00 36.82 34.05 3lyl h ILE 110 CO -0.00 0.28 -0.57 -1.13 -0.69 0.00 0.00 178.15 176.04 3lyl h ASN 111 N 1.23 0.94 0.75 1.72 -1.24 -0.82 -0.70 115.58 117.47 3lyl h ASN 111 Ca 0.31 -0.55 -0.25 0.00 0.71 0.00 0.00 56.30 56.52 3lyl h ASN 111 Cb 0.00 -0.27 -0.04 0.00 0.73 0.00 0.00 38.32 38.74 3lyl h ASN 111 CO -0.05 1.32 -1.34 0.74 -1.29 0.00 0.00 177.43 176.81 3lyl h THR 112 N 0.60 1.29 0.01 -3.57 2.02 -1.02 -2.48 112.91 109.76 3lyl h THR 112 Ca 0.00 -3.07 -0.36 0.00 0.77 0.00 0.00 66.41 63.75 3lyl h THR 112 Cb 1.19 2.64 -0.06 0.00 -1.74 0.00 0.00 68.15 70.17 3lyl h THR 112 CO 0.13 0.74 -2.26 0.59 0.37 0.00 0.00 175.52 175.08 3lyl n ASN 113 N -3.20 0.78 -0.04 4.18 3.02 -0.06 -4.04 115.26 115.90 3lyl n ASN 113 Ca -0.08 0.06 -0.08 0.00 -0.03 0.00 0.00 54.58 54.44 3lyl n ASN 113 Cb 0.99 0.34 -0.03 0.00 -0.61 0.00 0.00 39.78 40.47 3lyl n ASN 113 CO 0.00 0.00 0.00 -0.11 -2.62 0.00 0.00 177.26 174.53 3lyl n LEU 114 N -2.98 1.48 0.29 3.41 7.94 -0.46 -4.57 117.00 122.12 3lyl n LEU 114 Ca -0.33 0.24 0.16 0.00 -1.11 0.00 0.00 56.01 54.96 3lyl n LEU 114 Cb 1.09 -0.55 0.91 0.00 0.53 0.00 0.00 43.42 45.40 3lyl n LEU 114 CO 0.39 -0.27 1.09 0.28 -1.11 0.00 0.00 177.39 177.78 3lyl h SER 115 N -0.58 0.00 -0.02 1.96 0.02 -1.19 -1.68 113.55 112.05 3lyl h SER 115 Ca -0.11 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.77 3lyl h SER 115 Cb 0.78 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.31 3lyl h SER 115 CO -0.06 0.03 -0.18 0.77 -1.14 0.00 0.00 176.83 176.25 3lyl h SER 116 N 0.00 0.37 -0.48 3.07 4.64 -1.67 -2.22 113.55 117.26 3lyl h SER 116 Ca -0.00 -0.10 -0.13 0.00 -0.47 0.00 0.00 61.79 61.09 3lyl h SER 116 Cb 0.10 -0.10 -0.01 0.00 -0.31 0.00 0.00 62.40 62.08 3lyl h SER 116 CO 0.00 0.57 -0.20 0.40 -0.87 0.00 0.00 176.83 176.74 3lyl h ILE 117 N 0.35 1.27 0.07 0.95 1.08 -1.54 -2.78 117.51 116.90 3lyl h ILE 117 Ca 0.06 -1.36 -0.00 0.00 -0.39 0.00 0.00 64.86 63.17 3lyl h ILE 117 Cb 0.53 1.09 0.00 0.00 -3.07 0.00 0.00 36.82 35.37 3lyl h ILE 117 CO 0.03 0.47 -0.03 0.15 -0.69 0.00 0.00 178.15 178.08 3lyl h PHE 118 N 0.86 -0.08 0.00 1.37 3.57 -1.59 0.11 116.94 121.17 3lyl h PHE 118 Ca 0.12 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.61 3lyl h PHE 118 Cb 0.77 0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.54 3lyl h PHE 118 CO 0.05 0.16 0.00 0.54 -2.23 0.00 0.00 178.31 176.83 3lyl n ARG 119 N -5.02 0.00 0.00 1.11 1.74 -0.85 -0.77 116.66 112.88 3lyl n ARG 119 Ca -0.08 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.00 3lyl n ARG 119 Cb 0.16 -0.97 0.00 0.00 -1.02 0.00 0.00 32.46 30.63 3lyl n ARG 119 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 3lyl n SER 121 N -0.09 0.00 0.00 0.55 7.64 0.38 -3.34 113.62 118.77 3lyl n SER 121 Ca 0.00 0.00 0.19 0.00 1.01 0.00 0.00 58.87 60.07 3lyl n SER 121 Cb 0.00 0.00 0.67 0.00 -1.01 0.00 0.00 64.21 63.87 3lyl n SER 121 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3lyl h LYS 122 N 0.00 0.03 0.00 1.43 3.64 -1.17 -1.63 116.57 118.87 3lyl h LYS 122 Ca 0.00 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 3lyl h LYS 122 Cb 0.00 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.81 3lyl h LYS 122 CO 0.00 0.02 -0.46 0.39 -2.27 0.00 0.00 179.45 177.14 3lyl n GLU 123 N -4.40 0.25 -0.03 1.90 -0.58 -1.21 -4.23 120.64 112.34 3lyl n GLU 123 Ca 0.09 0.10 0.01 0.00 -0.42 0.00 0.00 57.16 56.95 3lyl n GLU 123 Cb 0.56 -1.69 -0.11 0.00 -0.57 0.00 0.00 31.44 29.64 3lyl n GLU 123 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3lyl h VAL 125 N 0.00 1.24 -0.42 0.00 -1.51 -1.52 -3.06 116.25 110.98 3lyl h VAL 125 Ca -0.15 -0.56 -0.01 0.00 -1.23 0.00 0.00 66.70 64.75 3lyl h VAL 125 Cb 1.15 0.06 -0.02 0.00 -2.13 0.00 0.00 31.29 30.34 3lyl h VAL 125 CO 0.01 0.26 0.21 0.03 -1.23 0.00 0.00 177.57 176.85 3lyl h ARG 126 N 1.18 0.61 -4.94 5.19 2.47 -1.84 -3.42 114.38 113.63 3lyl h ARG 126 Ca 0.30 -0.08 -0.51 0.00 -1.26 0.00 0.00 59.98 58.43 3lyl h ARG 126 Cb -0.02 -0.11 0.10 0.00 -1.65 0.00 0.00 29.97 28.29 3lyl h ARG 126 CO -0.05 0.52 1.32 0.41 0.56 0.00 0.00 179.97 182.72 3lyl n GLY 127 N -0.92 0.74 3.21 0.04 0.00 -1.16 -4.64 105.19 102.46 3lyl n GLY 127 Ca 0.01 -0.84 0.00 0.00 0.00 0.00 0.00 46.02 45.19 3lyl n GLY 127 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3lyl n LYS 130 N 7.86 0.00 0.00 1.61 3.00 -1.26 -4.67 118.16 124.70 3lyl n LYS 130 Ca 0.47 0.00 0.14 0.00 -0.00 0.00 0.00 58.31 58.91 3lyl n LYS 130 Cb 0.43 0.00 0.53 0.00 0.00 0.00 0.00 35.03 35.98 3lyl n LYS 130 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 3lyl n LYS 131 N 0.00 0.62 -3.34 1.64 5.02 -1.26 -4.94 118.16 115.89 3lyl n LYS 131 Ca 0.00 -0.26 -0.24 0.00 -2.02 0.00 0.00 58.31 55.79 3lyl n LYS 131 Cb 0.00 -1.49 0.04 0.00 -0.02 0.00 0.00 35.03 33.55 3lyl n LYS 131 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 3lyl n ARG 132 N -0.96 -5.33 -3.67 1.97 0.63 -1.26 -4.99 116.66 103.04 3lyl n ARG 132 Ca 0.13 0.76 -0.12 0.00 -0.92 0.00 0.00 57.85 57.70 3lyl n ARG 132 Cb 0.30 -5.64 -0.09 0.00 0.45 0.00 0.00 32.46 27.49 3lyl n ARG 132 CO 0.00 0.00 0.00 -0.46 -2.51 0.00 0.00 177.63 174.66 3lyl s TRP 133 N -3.18 -0.72 0.03 -0.14 -0.00 -1.17 -4.43 118.94 109.33 3lyl s TRP 133 Ca 0.44 1.63 -0.27 0.00 -0.00 0.00 0.00 56.10 57.89 3lyl s TRP 133 Cb -0.21 0.31 0.09 0.00 -0.00 0.00 0.00 33.47 33.67 3lyl s TRP 133 CO 0.54 -0.36 0.81 0.20 -0.00 0.00 0.00 176.95 178.14 3lyl s GLY 134 N 0.77 -0.50 -0.06 5.86 0.00 -1.00 -4.89 107.32 107.49 3lyl s GLY 134 Ca -0.04 0.92 0.01 0.00 0.00 0.00 0.00 44.72 45.61 3lyl s GLY 134 CO -0.06 0.33 -0.05 0.50 0.00 0.00 0.00 173.10 173.82 3lyl s ARG 135 N -3.17 0.94 -0.20 2.90 1.81 -0.44 -2.38 118.95 118.42 3lyl s ARG 135 Ca 0.03 -0.11 -0.01 0.00 -1.72 0.00 0.00 55.73 53.92 3lyl s ARG 135 Cb -0.01 -0.99 0.00 0.00 -0.45 0.00 0.00 34.95 33.51 3lyl s ARG 135 CO -0.09 -0.13 -0.12 0.42 -0.68 0.00 0.00 175.30 174.70 3lyl s ILE 136 N 1.15 2.78 -0.08 1.52 1.01 0.31 -0.60 121.20 127.29 3lyl s ILE 136 Ca -0.07 -0.70 0.00 0.00 0.00 0.00 0.00 60.65 59.88 3lyl s ILE 136 Cb -0.14 -2.22 0.02 0.00 0.01 0.00 0.00 42.46 40.13 3lyl s ILE 136 CO -0.01 0.48 -0.06 -0.63 0.00 0.00 0.00 174.94 174.72 3lyl s ILE 137 N 1.31 0.77 -0.10 2.92 1.01 0.18 -1.03 121.20 126.27 3lyl s ILE 137 Ca 0.04 -0.19 0.01 0.00 0.00 0.00 0.00 60.65 60.51 3lyl s ILE 137 Cb -0.14 -0.80 -0.02 0.00 0.01 0.00 0.00 42.46 41.51 3lyl s ILE 137 CO -0.07 0.30 -0.14 -0.44 0.00 0.00 0.00 174.94 174.60 3lyl s SER 138 N 1.34 4.02 -0.48 3.58 0.01 -0.63 -0.89 113.70 120.65 3lyl s SER 138 Ca -0.03 -0.27 -0.28 0.00 1.31 0.00 0.00 55.95 56.68 3lyl s SER 138 Cb -0.14 -1.29 0.03 0.00 0.21 0.00 0.00 66.02 64.84 3lyl s SER 138 CO -0.03 0.24 1.08 -0.63 0.41 0.00 0.00 173.24 174.31 3lyl s ILE 139 N -0.11 4.27 0.00 1.44 -1.09 0.21 -1.43 121.20 124.48 3lyl s ILE 139 Ca -0.01 1.06 0.00 0.00 -2.23 0.00 0.00 60.65 59.46 3lyl s ILE 139 Cb -0.14 -4.57 0.00 0.00 -1.58 0.00 0.00 42.46 36.18 3lyl s ILE 139 CO 0.04 -0.99 0.00 0.61 -1.23 0.00 0.00 174.94 173.36 3lyl n GLY 140 N 4.90 0.98 3.62 6.18 0.00 0.59 -4.89 105.19 116.57 3lyl n GLY 140 Ca 0.10 -0.59 -0.08 0.00 0.00 0.00 0.00 46.02 45.46 3lyl n GLY 140 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3lyl s SER 141 N -1.00 -0.32 0.50 1.61 0.15 -1.26 -4.30 113.70 109.08 3lyl s SER 141 Ca 0.00 0.51 0.25 0.00 0.70 0.00 0.00 55.95 57.41 3lyl s SER 141 Cb 0.00 0.48 1.34 0.00 -1.71 0.00 0.00 66.02 66.12 3lyl s SER 141 CO 0.00 -0.18 1.92 1.62 1.20 0.00 0.00 173.24 177.80 3lyl h VAL 142 N 3.01 0.66 0.00 4.45 3.04 -1.29 -0.74 116.25 125.38 3lyl h VAL 142 Ca -0.23 -0.04 -0.02 0.00 -1.01 0.00 0.00 66.70 65.40 3lyl h VAL 142 Cb 1.18 0.53 -0.00 0.00 -2.01 0.00 0.00 31.29 30.99 3lyl h VAL 142 CO 0.20 0.02 -0.09 -0.37 -1.01 0.00 0.00 177.57 176.32 3lyl h VAL 143 N 0.12 0.19 0.00 1.51 -1.51 -1.88 -1.13 116.25 113.55 3lyl h VAL 143 Ca 0.37 -0.89 -0.00 0.00 -1.23 0.00 0.00 66.70 64.95 3lyl h VAL 143 Cb 1.30 1.75 -0.00 0.00 -2.13 0.00 0.00 31.29 32.21 3lyl h VAL 143 CO -0.05 0.08 -0.01 1.23 -1.23 0.00 0.00 177.57 177.59 3lyl h GLY 144 N 2.63 0.00 0.00 5.19 0.00 -1.37 0.85 103.07 110.37 3lyl h GLY 144 Ca -0.00 0.00 -0.28 0.00 0.00 0.00 0.00 47.33 47.05 3lyl h GLY 144 CO 0.01 0.00 -2.06 1.44 0.00 0.00 0.00 176.54 175.93 3lyl n SER 145 N -4.03 2.17 0.07 0.19 7.64 -0.82 -4.18 113.62 114.66 3lyl n SER 145 Ca -0.03 -0.07 0.02 0.00 1.01 0.00 0.00 58.87 59.80 3lyl n SER 145 Cb 0.10 0.05 -0.04 0.00 -1.01 0.00 0.00 64.21 63.31 3lyl n SER 145 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3lyl h ALA 146 N 0.22 0.65 -1.27 -0.43 0.00 -1.25 -3.51 119.26 113.66 3lyl h ALA 146 Ca -0.42 -0.62 0.12 0.00 0.00 0.00 0.00 54.91 53.99 3lyl h ALA 146 Cb 1.73 0.14 -0.07 0.00 0.00 0.00 0.00 17.79 19.60 3lyl h ALA 146 CO -0.04 0.71 -0.46 0.41 0.00 0.00 0.00 179.25 179.87 3lyl n GLY 147 N 1.32 -2.92 3.57 0.00 0.00 0.29 -5.03 105.19 102.41 3lyl n GLY 147 Ca -0.05 -1.29 -0.02 0.00 0.00 0.00 0.00 46.02 44.66 3lyl n GLY 147 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3lyl s ASN 148 N -5.11 -0.75 0.44 1.61 2.47 -1.26 -4.83 114.94 107.51 3lyl s ASN 148 Ca 0.00 1.09 -0.25 0.00 0.42 0.00 0.00 52.86 54.12 3lyl s ASN 148 Cb 0.00 1.63 -0.08 0.00 -1.45 0.00 0.00 41.25 41.35 3lyl s ASN 148 CO 0.00 -0.16 1.40 -2.16 -3.72 0.00 0.00 177.10 172.46 3lyl s PRO 149 N 2.10 3.75 0.00 0.43 0.04 -1.26 -2.70 135.00 137.35 3lyl s PRO 149 Ca -0.06 2.36 0.00 0.00 0.04 0.00 0.00 61.00 63.34 3lyl s PRO 149 Cb -0.06 -2.68 0.00 0.00 0.04 0.00 0.00 34.50 31.80 3lyl s PRO 149 CO -0.17 -0.75 0.00 0.41 0.04 0.00 0.00 177.00 176.53 3lyl n GLY 150 N 0.59 0.76 1.97 0.56 0.00 -1.26 -4.91 105.19 102.90 3lyl n GLY 150 Ca 0.05 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.09 3lyl n GLY 150 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3lyl n GLN 151 N -2.23 0.66 -0.33 1.61 6.02 -1.10 -1.44 117.38 120.58 3lyl n GLN 151 Ca 0.00 -2.57 0.12 0.00 -0.01 0.00 0.00 57.00 54.55 3lyl n GLN 151 Cb 0.00 -0.61 0.34 0.00 1.02 0.00 0.00 30.24 30.99 3lyl n GLN 151 CO 0.00 0.00 0.00 1.79 -1.01 0.00 0.00 177.06 177.84 3lyl h THR 152 N 6.40 0.77 0.04 5.09 1.35 -1.83 0.44 112.91 125.17 3lyl h THR 152 Ca -0.19 -0.26 -0.00 0.00 -0.55 0.00 0.00 66.41 65.41 3lyl h THR 152 Cb 1.66 -0.05 0.00 0.00 -1.73 0.00 0.00 68.15 68.03 3lyl h THR 152 CO 0.13 0.14 -0.02 -0.55 -0.25 0.00 0.00 175.52 174.97 3lyl h ASN 153 N 0.75 -0.05 -0.49 5.36 -1.07 -1.92 -1.69 115.58 116.47 3lyl h ASN 153 Ca 0.53 -0.22 -0.11 0.00 0.07 0.00 0.00 56.30 56.57 3lyl h ASN 153 Cb 0.83 0.01 -0.02 0.00 -2.07 0.00 0.00 38.32 37.08 3lyl h ASN 153 CO -0.30 0.19 -0.12 0.22 0.07 0.00 0.00 177.43 177.49 3lyl h TYR 154 N -0.29 1.08 -0.36 4.14 3.20 -1.64 -1.68 116.97 121.41 3lyl h TYR 154 Ca -0.01 -0.23 -0.02 0.00 3.14 0.00 0.00 58.73 61.61 3lyl h TYR 154 Cb 0.26 -0.26 -0.02 0.00 1.54 0.00 0.00 36.73 38.26 3lyl h TYR 154 CO 0.00 1.03 0.15 0.00 -1.64 0.00 0.00 178.16 177.71 3lyl h ALA 156 N 1.00 0.62 -0.17 0.00 0.00 -1.21 -0.71 119.26 118.79 3lyl h ALA 156 Ca 0.12 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 3lyl h ALA 156 Cb 0.17 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3lyl h ALA 156 CO -0.01 -0.11 0.05 0.00 0.00 0.00 0.00 179.25 179.18 3lyl h ALA 157 N 1.27 0.23 -0.25 0.00 0.00 -1.08 0.13 119.26 119.56 3lyl h ALA 157 Ca 0.22 -0.14 -0.11 0.00 0.00 0.00 0.00 54.91 54.88 3lyl h ALA 157 Cb 0.13 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3lyl h ALA 157 CO -0.16 -0.14 -0.31 0.87 0.00 0.00 0.00 179.25 179.51 3lyl h LYS 158 N 0.10 0.52 -0.45 0.00 1.79 -1.08 -0.08 116.57 117.37 3lyl h LYS 158 Ca 0.06 -0.22 -0.09 0.00 -2.18 0.00 0.00 60.65 58.21 3lyl h LYS 158 Cb 0.24 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 30.86 3lyl h LYS 158 CO -0.00 0.77 -0.08 0.00 -1.08 0.00 0.00 179.45 179.06 3lyl h ALA 159 N 1.22 0.61 -0.70 3.86 0.00 -1.06 -2.85 119.26 120.34 3lyl h ALA 159 Ca 0.05 -0.32 0.08 0.00 0.00 0.00 0.00 54.91 54.73 3lyl h ALA 159 Cb 0.77 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 18.35 3lyl h ALA 159 CO 0.06 0.48 0.46 0.78 0.00 0.00 0.00 179.25 181.04 3lyl h GLY 160 N 0.68 0.87 1.02 0.00 0.00 -0.39 -1.54 103.07 103.70 3lyl h GLY 160 Ca 0.12 -0.26 -0.01 0.00 0.00 0.00 0.00 47.33 47.18 3lyl h GLY 160 CO 0.04 0.17 0.49 -2.08 0.00 0.00 0.00 176.54 175.16 3lyl h VAL 161 N 0.64 1.24 -0.43 4.60 2.07 -0.79 -0.91 116.25 122.67 3lyl h VAL 161 Ca 0.32 -0.54 -0.07 0.00 0.82 0.00 0.00 66.70 67.22 3lyl h VAL 161 Cb 0.40 0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 30.23 3lyl h VAL 161 CO -0.11 0.26 -0.01 0.40 0.02 0.00 0.00 177.57 178.13 3lyl h ILE 162 N 1.16 1.26 -0.76 4.57 2.04 -1.20 -1.55 117.51 123.04 3lyl h ILE 162 Ca 0.30 -1.06 0.01 0.00 1.00 0.00 0.00 64.86 65.11 3lyl h ILE 162 Cb -0.02 1.09 -0.04 0.00 -0.74 0.00 0.00 36.82 37.11 3lyl h ILE 162 CO -0.05 0.36 0.50 1.23 0.00 0.00 0.00 178.15 180.19 3lyl h GLY 163 N 0.61 1.07 1.01 5.37 0.00 -1.15 0.00 103.07 109.98 3lyl h GLY 163 Ca 0.12 -0.40 0.00 0.00 0.00 0.00 0.00 47.33 47.05 3lyl h GLY 163 CO 0.02 0.39 0.46 -2.75 0.00 0.00 0.00 176.54 174.67 3lyl h PHE 164 N 1.03 0.91 -0.18 5.60 3.04 -1.06 -1.82 116.94 124.46 3lyl h PHE 164 Ca 0.28 0.01 -0.20 0.00 3.98 0.00 0.00 57.97 62.04 3lyl h PHE 164 Cb -0.11 -0.31 0.01 0.00 2.56 0.00 0.00 35.95 38.10 3lyl h PHE 164 CO -0.02 0.59 -0.67 0.77 -2.02 0.00 0.00 178.31 176.97 3lyl h SER 165 N 0.97 0.89 0.14 0.41 0.02 -0.71 0.05 113.55 115.32 3lyl h SER 165 Ca 0.26 -0.61 0.01 0.00 -0.84 0.00 0.00 61.79 60.62 3lyl h SER 165 Cb -0.08 -0.26 -0.03 0.00 0.14 0.00 0.00 62.40 62.17 3lyl h SER 165 CO -0.05 1.35 -0.23 0.11 -1.14 0.00 0.00 176.83 176.86 3lyl h LYS 166 N 0.49 -0.42 -0.20 3.45 1.57 -0.93 0.94 116.57 121.46 3lyl h LYS 166 Ca -0.03 0.03 0.04 0.00 -1.87 0.00 0.00 60.65 58.81 3lyl h LYS 166 Cb 1.29 0.10 -0.04 0.00 0.08 0.00 0.00 32.23 33.66 3lyl h LYS 166 CO 0.14 -0.28 -0.03 1.03 -0.57 0.00 0.00 179.45 179.73 3lyl h SER 167 N -0.44 -0.15 -0.43 0.86 0.87 -1.21 -2.73 113.55 110.32 3lyl h SER 167 Ca 0.02 0.05 -0.05 0.00 -1.23 0.00 0.00 61.79 60.59 3lyl h SER 167 Cb 0.45 0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 62.50 3lyl h SER 167 CO -0.11 -0.05 0.10 0.25 -0.53 0.00 0.00 176.83 176.49 3lyl h LEU 168 N 0.02 0.71 -1.27 2.23 5.85 -0.75 -2.57 115.31 119.53 3lyl h LEU 168 Ca 0.10 -0.13 0.17 0.00 0.84 0.00 0.00 57.88 58.86 3lyl h LEU 168 Cb 0.14 -0.19 -0.08 0.00 0.37 0.00 0.00 40.66 40.90 3lyl h LEU 168 CO -0.19 0.72 0.60 0.00 -0.34 0.00 0.00 178.44 179.22 3lyl h ALA 169 N 1.38 1.89 -0.29 1.25 0.00 -0.49 -1.07 119.26 121.93 3lyl h ALA 169 Ca 0.16 0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.05 3lyl h ALA 169 Cb 0.30 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3lyl h ALA 169 CO 0.00 -0.18 -0.01 1.88 0.00 0.00 0.00 179.25 180.94 3lyl h TYR 170 N 0.64 0.57 -0.48 0.00 0.05 -1.43 -2.23 116.97 114.10 3lyl h TYR 170 Ca 0.49 -0.10 -0.05 0.00 0.05 0.00 0.00 58.73 59.12 3lyl h TYR 170 Cb 0.89 -0.15 -0.02 0.00 1.01 0.00 0.00 36.73 38.46 3lyl h TYR 170 CO -0.00 0.67 0.10 0.93 -1.05 0.00 0.00 178.16 178.80 3lyl h GLU 171 N 0.31 0.73 -0.01 4.88 5.08 -1.22 -3.26 114.58 121.09 3lyl h GLU 171 Ca 0.08 -0.15 0.00 0.00 -1.00 0.00 0.00 59.36 58.30 3lyl h GLU 171 Cb 0.45 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.59 3lyl h GLU 171 CO 0.02 0.68 -0.36 1.33 -1.00 0.00 0.00 179.01 179.67 3lyl n VAL 172 N -4.28 0.00 -0.30 3.13 0.24 -0.87 -4.62 118.33 111.63 3lyl n VAL 172 Ca 0.03 -0.32 0.03 0.00 -2.04 0.00 0.00 64.34 62.04 3lyl n VAL 172 Cb 0.23 1.20 0.22 0.00 -1.47 0.00 0.00 33.84 34.02 3lyl n VAL 172 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3lyl h ALA 173 N 2.99 1.48 0.00 2.33 0.00 -1.44 -0.32 119.26 124.29 3lyl h ALA 173 Ca 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 3lyl h ALA 173 Cb 0.58 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 3lyl h ALA 173 CO 0.00 0.41 -0.06 0.66 0.00 0.00 0.00 179.25 180.26 3lyl h SER 174 N 1.07 0.00 -0.51 0.00 4.64 -1.82 -1.76 113.55 115.17 3lyl h SER 174 Ca 0.38 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.70 3lyl h SER 174 Cb 0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 3lyl h SER 174 CO -0.13 0.06 0.00 0.54 -0.87 0.00 0.00 176.83 176.43 3lyl n ARG 175 N -3.53 4.21 -3.52 4.77 5.12 -0.14 -4.92 116.66 118.65 3lyl n ARG 175 Ca -0.02 -2.70 -0.25 0.00 -1.93 0.00 0.00 57.85 52.96 3lyl n ARG 175 Cb 0.18 -2.11 0.06 0.00 -1.16 0.00 0.00 32.46 29.43 3lyl n ARG 175 CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 3lyl n ASN 176 N 0.62 -6.00 -4.33 0.55 3.02 -0.66 -3.03 115.26 105.42 3lyl n ASN 176 Ca 0.24 -0.52 -0.34 0.00 -0.03 0.00 0.00 54.58 53.93 3lyl n ASN 176 Cb 1.02 -4.76 -0.14 0.00 -0.61 0.00 0.00 39.78 35.29 3lyl n ASN 176 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3lyl s ILE 177 N -3.27 3.09 0.11 2.41 1.01 -1.18 -2.39 121.20 120.97 3lyl s ILE 177 Ca 0.54 -0.62 0.03 0.00 0.00 0.00 0.00 60.65 60.60 3lyl s ILE 177 Cb -0.24 -2.33 -0.04 0.00 0.01 0.00 0.00 42.46 39.85 3lyl s ILE 177 CO 0.66 0.49 0.11 0.42 0.00 0.00 0.00 174.94 176.62 3lyl s THR 178 N 0.79 4.59 -0.08 2.92 -4.23 -1.00 -3.90 115.64 114.72 3lyl s THR 178 Ca -0.04 -0.84 -0.01 0.00 -1.18 0.00 0.00 61.69 59.62 3lyl s THR 178 Cb -0.15 -3.26 0.03 0.00 1.34 0.00 0.00 72.50 70.46 3lyl s THR 178 CO 0.01 0.05 -0.03 -0.69 -0.54 0.00 0.00 174.62 173.42 3lyl s VAL 179 N -1.51 0.60 0.19 2.29 1.01 -1.26 -0.53 120.40 121.19 3lyl s VAL 179 Ca 0.30 -0.04 -0.04 0.00 0.00 0.00 0.00 61.98 62.20 3lyl s VAL 179 Cb -0.12 -0.69 -0.03 0.00 0.00 0.00 0.00 36.38 35.54 3lyl s VAL 179 CO 0.23 0.29 0.19 0.20 0.00 0.00 0.00 175.10 176.01 3lyl s ASN 180 N 1.71 0.13 -0.04 3.32 0.01 -0.20 0.44 114.94 120.31 3lyl s ASN 180 Ca 0.02 -1.20 0.03 0.00 -0.71 0.00 0.00 52.86 51.00 3lyl s ASN 180 Cb -0.13 0.40 0.01 0.00 0.41 0.00 0.00 41.25 41.94 3lyl s ASN 180 CO -0.05 -0.87 -0.11 -0.69 -1.51 0.00 0.00 177.10 173.87 3lyl s VAL 181 N -4.08 0.99 -0.23 1.60 1.01 -0.37 -1.60 120.40 117.72 3lyl s VAL 181 Ca 0.30 -0.45 -0.07 0.00 0.00 0.00 0.00 61.98 61.76 3lyl s VAL 181 Cb 0.05 -0.89 -0.03 0.00 0.00 0.00 0.00 36.38 35.52 3lyl s VAL 181 CO 0.07 0.31 0.05 -0.69 0.00 0.00 0.00 175.10 174.84 3lyl s VAL 182 N 0.32 4.17 -0.42 2.92 1.01 -0.51 -0.39 120.40 127.50 3lyl s VAL 182 Ca -0.07 -0.22 -0.05 0.00 0.00 0.00 0.00 61.98 61.63 3lyl s VAL 182 Cb -0.11 -2.93 0.10 0.00 0.00 0.00 0.00 36.38 33.44 3lyl s VAL 182 CO 0.02 0.37 0.23 0.00 0.00 0.00 0.00 175.10 175.72 3lyl s ALA 183 N 1.44 3.21 0.42 5.51 0.00 -0.11 -0.30 121.76 131.93 3lyl s ALA 183 Ca 0.05 -2.40 -0.25 0.00 0.00 0.00 0.00 51.96 49.36 3lyl s ALA 183 Cb -0.15 -2.52 -0.08 0.00 0.00 0.00 0.00 23.12 20.37 3lyl s ALA 183 CO 0.02 -1.76 1.26 -2.14 0.00 0.00 0.00 175.76 173.14 3lyl s PRO 184 N 1.26 3.92 0.00 0.00 0.02 -1.26 -1.72 135.00 137.21 3lyl s PRO 184 Ca 0.06 2.04 0.00 0.00 0.02 0.00 0.00 61.00 63.12 3lyl s PRO 184 Cb -0.23 -2.67 0.00 0.00 0.02 0.00 0.00 34.50 31.62 3lyl s PRO 184 CO -0.02 -0.50 0.00 0.41 -0.33 0.00 0.00 177.00 176.56 3lyl n GLY 185 N 0.65 0.79 3.49 0.52 0.00 -0.34 -1.04 105.19 109.26 3lyl n GLY 185 Ca 0.05 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.64 3lyl n GLY 185 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3lyl s PHE 186 N 1.05 2.79 -0.06 1.61 5.36 -1.26 -4.83 117.98 122.64 3lyl s PHE 186 Ca 0.00 -0.25 0.04 0.00 -0.96 0.00 0.00 56.93 55.76 3lyl s PHE 186 Cb 0.00 -4.07 -0.02 0.00 -0.34 0.00 0.00 43.02 38.59 3lyl s PHE 186 CO 0.00 -1.40 -0.15 0.42 -1.46 0.00 0.00 175.22 172.63 3lyl s ILE 187 N 3.81 2.99 0.05 3.12 -1.09 -1.26 -0.59 121.20 128.24 3lyl s ILE 187 Ca 0.26 -0.74 -0.31 0.00 -2.23 0.00 0.00 60.65 57.63 3lyl s ILE 187 Cb -0.15 -2.17 -0.07 0.00 -1.58 0.00 0.00 42.46 38.49 3lyl s ILE 187 CO 0.15 0.58 1.57 0.00 -1.23 0.00 0.00 174.94 176.02 3lyl s ALA 188 N -0.61 3.65 0.26 9.38 0.00 -0.33 -4.73 121.76 129.38 3lyl s ALA 188 Ca 0.09 1.11 -0.21 0.00 0.00 0.00 0.00 51.96 52.95 3lyl s ALA 188 Cb -0.11 -3.66 0.05 0.00 0.00 0.00 0.00 23.12 19.39 3lyl s ALA 188 CO 0.01 -1.04 0.84 -0.08 0.00 0.00 0.00 175.76 175.49 3lyl s THR 189 N 2.53 0.00 -0.58 0.00 -1.32 -1.26 -4.29 115.64 110.72 3lyl s THR 189 Ca 0.71 -0.87 0.00 0.00 -1.21 0.00 0.00 61.69 60.32 3lyl s THR 189 Cb -0.37 -2.31 0.00 0.00 -1.51 0.00 0.00 72.50 68.31 3lyl s THR 189 CO 0.30 0.00 0.07 0.47 -2.21 0.00 0.00 174.62 173.26 3lyl n ASP 190 N -0.78 0.19 0.00 8.08 9.92 -1.26 -1.50 116.55 131.20 3lyl n ASP 190 Ca -0.05 -0.20 0.00 0.00 -0.53 0.00 0.00 54.79 54.00 3lyl n ASP 190 Cb 0.60 -0.05 0.00 0.00 -0.64 0.00 0.00 41.12 41.03 3lyl n ASP 190 CO 0.00 0.00 0.00 0.35 0.13 0.00 0.00 177.20 177.68 3lyl n THR 192 N 0.66 0.00 0.26 -3.53 -2.24 -1.26 -3.20 114.28 104.96 3lyl n THR 192 Ca 0.00 0.00 0.08 0.00 -2.27 0.00 0.00 64.05 61.86 3lyl n THR 192 Cb 0.04 0.00 0.62 0.00 -2.10 0.00 0.00 70.33 68.89 3lyl n THR 192 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 3lyl h ASP 193 N 0.00 0.00 -0.51 3.42 3.32 -1.63 -1.48 116.42 119.53 3lyl h ASP 193 Ca 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.01 3lyl h ASP 193 Cb 0.00 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.52 3lyl h ASP 193 CO 0.00 0.02 0.18 0.11 -1.72 0.00 0.00 179.24 177.83 3lyl h LYS 194 N 0.00 0.84 -6.90 3.56 1.57 -1.83 -3.45 116.57 110.37 3lyl h LYS 194 Ca -0.00 -0.15 -0.57 0.00 -1.87 0.00 0.00 60.65 58.06 3lyl h LYS 194 Cb 0.04 -0.14 0.16 0.00 0.08 0.00 0.00 32.23 32.38 3lyl h LYS 194 CO 0.00 0.73 0.19 1.28 -0.57 0.00 0.00 179.45 181.09 3lyl n LEU 195 N -4.30 4.19 -4.86 2.94 4.77 -0.56 -4.96 117.00 114.23 3lyl n LEU 195 Ca 0.04 0.79 -0.30 0.00 -0.03 0.00 0.00 56.01 56.51 3lyl n LEU 195 Cb 0.20 -1.42 0.05 0.00 -2.33 0.00 0.00 43.42 39.91 3lyl n LEU 195 CO 0.39 -1.73 0.73 0.28 -1.33 0.00 0.00 177.39 175.74 3lyl s THR 196 N -1.52 3.76 0.32 -5.08 -1.32 -1.26 -4.84 115.64 105.70 3lyl s THR 196 Ca 0.78 0.57 0.09 0.00 -1.21 0.00 0.00 61.69 61.92 3lyl s THR 196 Cb -0.40 -3.49 0.32 0.00 -1.51 0.00 0.00 72.50 67.42 3lyl s THR 196 CO 0.45 -0.75 1.75 0.44 -2.21 0.00 0.00 174.62 174.31 3lyl h ASP 197 N -0.67 0.69 -0.04 8.08 3.32 -1.96 -0.74 116.42 125.10 3lyl h ASP 197 Ca -0.45 0.12 -0.02 0.00 0.02 0.00 0.00 57.03 56.70 3lyl h ASP 197 Cb 1.24 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.79 3lyl h ASP 197 CO 0.62 0.17 -0.05 -0.08 -1.72 0.00 0.00 179.24 178.17 3lyl h GLU 198 N 0.63 0.10 0.00 3.56 4.22 -1.99 -1.94 114.58 119.16 3lyl h GLU 198 Ca 0.61 -0.06 -0.03 0.00 0.08 0.00 0.00 59.36 59.96 3lyl h GLU 198 Cb 1.13 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.38 3lyl h GLU 198 CO -0.42 0.61 -0.16 -0.56 -2.18 0.00 0.00 179.01 176.30 3lyl h GLN 199 N -0.40 0.00 -0.21 1.92 3.07 -1.83 0.16 115.11 117.83 3lyl h GLN 199 Ca 0.00 0.00 -0.04 0.00 0.09 0.00 0.00 58.65 58.71 3lyl h GLN 199 Cb 0.60 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.15 3lyl h GLN 199 CO 0.01 0.16 -0.01 0.87 0.09 0.00 0.00 178.83 179.95 3lyl h LYS 200 N 0.00 0.37 -0.63 0.06 1.57 -1.11 -2.60 116.57 114.23 3lyl h LYS 200 Ca -0.00 -0.13 -0.01 0.00 -1.87 0.00 0.00 60.65 58.64 3lyl h LYS 200 Cb 0.70 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.95 3lyl h LYS 200 CO 0.02 0.58 0.35 0.77 -0.57 0.00 0.00 179.45 180.60 3lyl h SER 201 N 0.12 0.79 -0.11 0.86 0.02 -0.38 -1.24 113.55 113.61 3lyl h SER 201 Ca 0.06 -0.09 -0.00 0.00 -0.84 0.00 0.00 61.79 60.91 3lyl h SER 201 Cb 0.42 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.76 3lyl h SER 201 CO 0.01 0.66 0.07 0.15 -1.14 0.00 0.00 176.83 176.58 3lyl h PHE 202 N 0.86 0.15 -0.66 3.45 3.57 -0.77 -2.20 116.94 121.35 3lyl h PHE 202 Ca 0.22 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.74 3lyl h PHE 202 Cb 0.04 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 38.70 3lyl h PHE 202 CO -0.01 0.14 0.44 0.82 -2.23 0.00 0.00 178.31 177.46 3lyl h ILE 203 N 0.11 1.13 -0.80 1.41 2.04 -1.18 -0.54 117.51 119.68 3lyl h ILE 203 Ca 0.04 -0.29 0.19 0.00 1.00 0.00 0.00 64.86 65.80 3lyl h ILE 203 Cb 0.03 0.22 -0.05 0.00 -0.74 0.00 0.00 36.82 36.28 3lyl h ILE 203 CO -0.01 0.15 0.55 0.00 0.00 0.00 0.00 178.15 178.84 3lyl h ALA 204 N 1.60 2.34 0.00 1.87 0.00 -0.58 -0.57 119.26 123.91 3lyl h ALA 204 Ca 0.25 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.16 3lyl h ALA 204 Cb -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.77 3lyl h ALA 204 CO -0.06 -0.57 0.00 0.25 0.00 0.00 0.00 179.25 178.86 3lyl n THR 205 N -4.44 0.96 0.08 0.00 -2.24 -0.21 -2.75 114.28 105.68 3lyl n THR 205 Ca 0.16 0.30 0.11 0.00 -2.27 0.00 0.00 64.05 62.36 3lyl n THR 205 Cb 0.68 -1.20 0.24 0.00 -2.10 0.00 0.00 70.33 67.95 3lyl n THR 205 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3lyl n LYS 206 N -2.01 2.55 -4.05 -0.78 5.02 -0.22 -4.87 118.16 113.79 3lyl n LYS 206 Ca 0.02 -2.37 -0.32 0.00 -2.02 0.00 0.00 58.31 53.62 3lyl n LYS 206 Cb 0.18 -1.51 -0.15 0.00 -0.02 0.00 0.00 35.03 33.53 3lyl n LYS 206 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3lyl s ILE 207 N -1.31 2.21 0.28 -0.18 1.01 -1.11 -4.80 121.20 117.31 3lyl s ILE 207 Ca 0.41 -1.91 0.01 0.00 0.00 0.00 0.00 60.65 59.15 3lyl s ILE 207 Cb 0.23 -2.44 0.28 0.00 0.01 0.00 0.00 42.46 40.54 3lyl s ILE 207 CO 0.31 -0.25 1.84 -0.65 0.00 0.00 0.00 174.94 176.19 3lyl h PRO 208 N 7.71 0.97 0.00 2.79 0.11 -1.80 -1.73 132.00 140.04 3lyl h PRO 208 Ca -0.13 -0.06 -0.02 0.00 0.11 0.00 0.00 66.00 65.90 3lyl h PRO 208 Cb 1.03 -0.22 -0.00 0.00 0.11 0.00 0.00 31.00 31.92 3lyl h PRO 208 CO 0.48 0.64 -0.10 0.66 -0.21 0.00 0.00 178.00 179.48 3lyl h SER 209 N 1.00 0.00 -0.06 -2.05 4.64 -1.90 -3.46 113.55 111.72 3lyl h SER 209 Ca 0.50 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.79 3lyl h SER 209 Cb 0.49 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.57 3lyl h SER 209 CO -0.26 0.10 -0.02 0.61 -0.87 0.00 0.00 176.83 176.38 3lyl n GLY 210 N -0.54 0.48 3.43 -0.77 0.00 -0.65 -5.03 105.19 102.11 3lyl n GLY 210 Ca -0.01 -0.23 -0.30 0.00 0.00 0.00 0.00 46.02 45.47 3lyl n GLY 210 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3lyl s GLN 211 N -0.99 1.94 -0.02 1.61 -1.52 -1.26 -5.12 119.66 114.30 3lyl s GLN 211 Ca 0.00 -1.05 -0.18 0.00 -1.95 0.00 0.00 55.36 52.18 3lyl s GLN 211 Cb 0.00 -2.12 -0.05 0.00 -0.22 0.00 0.00 33.01 30.62 3lyl s GLN 211 CO 0.00 0.52 0.50 -1.50 -0.25 0.00 0.00 175.29 174.57 3lyl s ILE 212 N -0.93 4.98 1.13 1.08 2.07 -1.26 -4.92 121.20 123.35 3lyl s ILE 212 Ca 0.14 1.05 -0.16 0.00 -1.41 0.00 0.00 60.65 60.27 3lyl s ILE 212 Cb -0.10 -3.83 0.25 0.00 0.13 0.00 0.00 42.46 38.91 3lyl s ILE 212 CO 0.05 0.47 1.09 -0.83 -1.91 0.00 0.00 174.94 173.81 3lyl s GLY 213 N -0.41 1.56 0.17 1.50 0.00 0.25 -4.78 107.32 105.60 3lyl s GLY 213 Ca 0.27 -0.64 0.07 0.00 0.00 0.00 0.00 44.72 44.42 3lyl s GLY 213 CO 0.15 0.12 -0.15 -1.83 0.00 0.00 0.00 173.10 171.38 3lyl s GLU 214 N -5.13 1.22 0.46 2.90 -1.05 -1.26 -1.19 118.70 114.64 3lyl s GLU 214 Ca 0.68 -1.43 0.22 0.00 -0.15 0.00 0.00 54.97 54.29 3lyl s GLU 214 Cb -0.15 -1.11 1.21 0.00 -0.44 0.00 0.00 34.13 33.65 3lyl s GLU 214 CO 0.57 0.20 1.88 -1.35 0.95 0.00 0.00 175.26 177.52 3lyl h PRO 215 N 3.05 0.26 -0.38 -4.83 0.11 -1.93 0.28 132.00 128.56 3lyl h PRO 215 Ca -0.40 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 65.69 3lyl h PRO 215 Cb 1.21 -0.06 -0.02 0.00 0.11 0.00 0.00 31.00 32.24 3lyl h PRO 215 CO 0.55 0.17 0.22 0.87 -0.21 0.00 0.00 178.00 179.61 3lyl h LYS 216 N 0.26 0.51 -0.82 1.05 1.57 -1.95 0.22 116.57 117.42 3lyl h LYS 216 Ca 0.43 -0.04 0.07 0.00 -1.87 0.00 0.00 60.65 59.23 3lyl h LYS 216 Cb 1.25 -0.11 -0.06 0.00 0.08 0.00 0.00 32.23 33.39 3lyl h LYS 216 CO -0.11 0.36 0.50 -0.44 -0.57 0.00 0.00 179.45 179.19 3lyl h ASP 217 N 0.52 0.77 -0.14 0.86 3.32 -1.34 0.10 116.42 120.51 3lyl h ASP 217 Ca 0.14 0.02 -0.18 0.00 0.02 0.00 0.00 57.03 57.03 3lyl h ASP 217 Cb -0.01 -0.13 0.01 0.00 0.22 0.00 0.00 39.33 39.41 3lyl h ASP 217 CO -0.03 0.48 -0.61 0.40 -1.72 0.00 0.00 179.24 177.77 3lyl h ILE 218 N 0.89 1.32 -0.78 0.35 1.08 -1.33 -3.11 117.51 115.93 3lyl h ILE 218 Ca 0.37 -1.86 0.03 0.00 -0.39 0.00 0.00 64.86 63.01 3lyl h ILE 218 Cb 0.21 2.05 -0.05 0.00 -3.07 0.00 0.00 36.82 35.96 3lyl h ILE 218 CO -0.19 0.58 0.50 0.00 -0.69 0.00 0.00 178.15 178.35 3lyl h ALA 219 N 0.52 1.02 -0.34 1.87 0.00 -0.46 -1.11 119.26 120.76 3lyl h ALA 219 Ca -0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 3lyl h ALA 219 Cb 1.24 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.75 3lyl h ALA 219 CO 0.13 0.31 0.16 0.00 0.00 0.00 0.00 179.25 179.85 3lyl h ALA 220 N 1.33 0.44 -0.68 0.00 0.00 -0.86 0.13 119.26 119.62 3lyl h ALA 220 Ca 0.31 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 3lyl h ALA 220 Cb 0.00 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 3lyl h ALA 220 CO -0.11 0.01 0.29 0.00 0.00 0.00 0.00 179.25 179.44 3lyl h ALA 221 N 1.01 0.88 -0.15 0.00 0.00 -1.39 -0.79 119.26 118.82 3lyl h ALA 221 Ca 0.12 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 3lyl h ALA 221 Cb 0.13 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 3lyl h ALA 221 CO -0.01 0.49 0.09 0.28 0.00 0.00 0.00 179.25 180.09 3lyl h VAL 222 N 0.96 1.09 -0.32 0.00 2.07 -0.95 -1.94 116.25 117.16 3lyl h VAL 222 Ca 0.23 -0.24 -0.08 0.00 0.82 0.00 0.00 66.70 67.43 3lyl h VAL 222 Cb 0.18 0.97 -0.02 0.00 -1.52 0.00 0.00 31.29 30.91 3lyl h VAL 222 CO -0.02 0.08 -0.15 0.00 0.02 0.00 0.00 177.57 177.51 3lyl h ALA 223 N 0.99 1.15 0.22 1.67 0.00 -0.57 -0.61 119.26 122.11 3lyl h ALA 223 Ca 0.05 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 3lyl h ALA 223 Cb 0.06 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.71 3lyl h ALA 223 CO -0.01 0.53 -0.10 0.35 0.00 0.00 0.00 179.25 180.02 3lyl h PHE 224 N 0.51 -0.27 0.00 0.00 3.57 -1.04 -2.66 116.94 117.05 3lyl h PHE 224 Ca 0.09 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.56 3lyl h PHE 224 Cb 0.55 0.09 -0.00 0.00 2.79 0.00 0.00 35.95 39.38 3lyl h PHE 224 CO 0.02 -0.08 -0.09 -0.07 -2.23 0.00 0.00 178.31 175.86 3lyl h LEU 225 N -0.40 0.00 -0.58 0.59 3.38 -0.99 -1.18 115.31 116.14 3lyl h LEU 225 Ca -0.03 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 3lyl h LEU 225 Cb 0.31 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.05 3lyl h LEU 225 CO 0.05 0.09 -0.05 0.00 0.09 0.00 0.00 178.44 178.62 3lyl h ALA 226 N 1.91 0.98 -2.38 1.53 0.00 -0.94 -3.44 119.26 116.92 3lyl h ALA 226 Ca -0.00 -0.05 -0.50 0.00 0.00 0.00 0.00 54.91 54.36 3lyl h ALA 226 Cb 0.24 -0.01 0.09 0.00 0.00 0.00 0.00 17.79 18.12 3lyl h ALA 226 CO 0.01 0.07 0.38 -1.54 0.00 0.00 0.00 179.25 178.17 3lyl s SER 227 N -6.05 5.33 0.37 0.00 1.04 -0.44 -4.93 113.70 109.00 3lyl s SER 227 Ca 0.04 1.43 0.05 0.00 0.48 0.00 0.00 55.95 57.95 3lyl s SER 227 Cb 0.07 -2.29 0.70 0.00 0.10 0.00 0.00 66.02 64.60 3lyl s SER 227 CO 0.63 -1.45 1.96 -0.08 0.98 0.00 0.00 173.24 175.28 3lyl h GLU 228 N -0.73 0.57 0.00 4.02 4.57 -1.90 -2.43 114.58 118.69 3lyl h GLU 228 Ca -0.45 -0.07 0.00 0.00 -1.18 0.00 0.00 59.36 57.66 3lyl h GLU 228 Cb 1.23 -0.11 0.00 0.00 -0.16 0.00 0.00 28.75 29.71 3lyl h GLU 228 CO 0.59 0.48 0.00 -0.85 -1.18 0.00 0.00 179.01 178.05 3lyl n GLU 229 N -4.37 0.01 -0.81 1.92 0.28 -1.26 -1.46 120.64 114.95 3lyl n GLU 229 Ca 0.03 0.36 0.07 0.00 -0.16 0.00 0.00 57.16 57.46 3lyl n GLU 229 Cb 0.15 -1.52 0.38 0.00 1.43 0.00 0.00 31.44 31.88 3lyl n GLU 229 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3lyl n ALA 230 N -1.52 3.67 0.10 -1.84 0.00 -0.91 -4.65 120.51 115.37 3lyl n ALA 230 Ca 0.02 -1.77 0.18 0.00 0.00 0.00 0.00 53.44 51.87 3lyl n ALA 230 Cb 0.10 -1.10 0.73 0.00 0.00 0.00 0.00 19.45 19.18 3lyl n ALA 230 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.50 179.07 3lyl h LYS 231 N 3.87 0.00 -0.59 0.00 2.10 -1.41 -1.97 116.57 118.57 3lyl h LYS 231 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3lyl h LYS 231 Cb 1.81 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.14 3lyl h LYS 231 CO 0.42 0.00 0.00 0.98 -2.00 0.00 0.00 179.45 178.85 3lyl n TYR 232 N -4.14 1.91 -3.95 0.07 9.36 -1.26 -4.78 117.16 114.37 3lyl n TYR 232 Ca 0.06 -0.71 -0.34 0.00 3.32 0.00 0.00 57.90 60.23 3lyl n TYR 232 Cb 0.47 -0.44 -0.14 0.00 -0.63 0.00 0.00 39.34 38.60 3lyl n TYR 232 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 3lyl s ILE 233 N -2.54 2.85 -0.02 2.97 1.01 -0.74 -5.10 121.20 119.63 3lyl s ILE 233 Ca 0.54 -1.23 -0.09 0.00 0.00 0.00 0.00 60.65 59.86 3lyl s ILE 233 Cb 0.39 -2.54 0.01 0.00 0.01 0.00 0.00 42.46 40.33 3lyl s ILE 233 CO 0.18 0.05 0.20 0.28 0.00 0.00 0.00 174.94 175.66 3lyl s THR 234 N 1.27 0.06 -0.28 2.92 -1.32 -1.26 -4.67 115.64 112.37 3lyl s THR 234 Ca -0.03 -0.50 0.00 0.00 -1.21 0.00 0.00 61.69 59.95 3lyl s THR 234 Cb -0.18 -0.46 0.00 0.00 -1.51 0.00 0.00 72.50 70.35 3lyl s THR 234 CO -0.03 -0.28 0.00 0.61 -2.21 0.00 0.00 174.62 172.71 3lyl n GLY 235 N 1.68 0.58 3.89 6.08 0.00 0.17 -4.94 105.19 112.65 3lyl n GLY 235 Ca -0.21 -0.40 -0.21 0.00 0.00 0.00 0.00 46.02 45.20 3lyl n GLY 235 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3lyl s GLN 236 N -1.46 3.02 -0.16 1.61 -1.52 -1.25 -4.69 119.66 115.21 3lyl s GLN 236 Ca 0.00 -1.04 0.01 0.00 -1.95 0.00 0.00 55.36 52.37 3lyl s GLN 236 Cb 0.00 -2.65 0.02 0.00 -0.22 0.00 0.00 33.01 30.16 3lyl s GLN 236 CO 0.00 0.28 -0.17 0.99 -0.25 0.00 0.00 175.29 176.14 3lyl s THR 237 N -2.15 1.80 -0.36 -0.19 2.01 -1.26 -1.23 115.64 114.27 3lyl s THR 237 Ca 0.37 -0.78 -0.10 0.00 0.31 0.00 0.00 61.69 61.49 3lyl s THR 237 Cb -0.08 -1.66 0.02 0.00 0.01 0.00 0.00 72.50 70.79 3lyl s THR 237 CO 0.27 0.50 0.19 -0.22 -0.69 0.00 0.00 174.62 174.67 3lyl s LEU 238 N 1.39 4.55 -0.11 4.42 2.96 0.47 -4.96 118.68 127.40 3lyl s LEU 238 Ca 0.05 -0.89 -0.27 0.00 -0.22 0.00 0.00 54.13 52.80 3lyl s LEU 238 Cb -0.13 -2.01 -0.02 0.00 0.50 0.00 0.00 46.19 44.53 3lyl s LEU 238 CO -0.12 -0.34 0.91 -1.00 -1.32 0.00 0.00 176.35 174.48 3lyl s HIS 239 N 1.56 3.50 -0.52 5.38 3.76 -1.26 -0.94 115.29 126.77 3lyl s HIS 239 Ca 0.02 1.44 0.04 0.00 -0.15 0.00 0.00 55.06 56.41 3lyl s HIS 239 Cb -0.19 -3.08 0.14 0.00 1.11 0.00 0.00 32.58 30.57 3lyl s HIS 239 CO 0.06 -0.17 0.29 0.08 -0.85 0.00 0.00 174.74 174.15 3lyl s VAL 240 N 1.83 2.23 0.00 -0.90 1.01 -0.70 -4.91 120.40 118.95 3lyl s VAL 240 Ca 0.44 -3.22 0.00 0.00 0.00 0.00 0.00 61.98 59.20 3lyl s VAL 240 Cb -0.18 -2.54 0.00 0.00 0.00 0.00 0.00 36.38 33.67 3lyl s VAL 240 CO 0.17 -0.87 0.74 -0.46 0.00 0.00 0.00 175.10 174.69 3lyl n ASN 241 N 3.07 -0.00 -1.81 3.32 0.23 -1.26 -1.20 115.26 117.61 3lyl n ASN 241 Ca 0.09 -1.49 -0.21 0.00 -0.53 0.00 0.00 54.58 52.44 3lyl n ASN 241 Cb 0.34 -0.09 -0.07 0.00 -2.08 0.00 0.00 39.78 37.87 3lyl n ASN 241 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3lyl n GLY 242 N 0.00 1.34 0.83 4.83 0.00 -1.26 -4.63 105.19 106.30 3lyl n GLY 242 Ca -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.01 3lyl n GLY 242 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3lyl n GLY 243 N -0.57 -0.06 1.13 -0.02 0.00 -1.26 -2.84 105.19 101.58 3lyl n GLY 243 Ca -0.22 -0.35 -0.05 0.00 0.00 0.00 0.00 46.02 45.39 3lyl n GLY 243 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 3lyl n TYR 245 N -0.29 -1.47 -1.53 1.61 9.36 -1.26 -4.56 117.16 119.03 3lyl n TYR 245 Ca 0.00 0.01 0.00 0.00 3.32 0.00 0.00 57.90 61.23 3lyl n TYR 245 Cb 0.01 -0.51 0.00 0.00 -0.63 0.00 0.00 39.34 38.21 3lyl n TYR 245 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08