#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 3.77 -4.74 2.46 4.77 0.52 -4.87 117.00 118.91 3lyl n LEU 3 Ca 0.00 -2.64 -0.42 0.00 -0.03 0.00 0.00 56.01 52.92 3lyl n LEU 3 Cb 0.00 -0.46 -0.01 0.00 -2.33 0.00 0.00 43.42 40.62 3lyl n LEU 3 CO 0.00 0.70 1.17 -3.20 -1.33 0.00 0.00 177.39 174.73 3lyl n ASN 4 N 0.04 3.62 0.00 -1.43 5.15 -1.24 -0.49 115.26 120.91 3lyl n ASN 4 Ca 0.19 1.16 0.00 0.00 -0.60 0.00 0.00 54.58 55.34 3lyl n ASN 4 Cb 0.76 -1.57 0.00 0.00 -0.53 0.00 0.00 39.78 38.44 3lyl n ASN 4 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 3lyl n GLU 5 N 1.72 -0.23 -3.61 1.20 -0.58 -1.26 -4.98 120.64 112.91 3lyl n GLU 5 Ca 0.07 0.06 -0.36 0.00 -0.42 0.00 0.00 57.16 56.51 3lyl n GLU 5 Cb 0.36 -3.23 -0.06 0.00 -0.57 0.00 0.00 31.44 27.95 3lyl n GLU 5 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 3lyl s LYS 6 N -0.36 3.75 -0.16 3.49 -0.14 0.35 -4.99 119.74 121.68 3lyl s LYS 6 Ca 0.00 0.18 -0.03 0.00 -1.36 0.00 0.00 55.97 54.75 3lyl s LYS 6 Cb 0.00 -3.09 -0.02 0.00 -1.68 0.00 0.00 37.83 33.04 3lyl s LYS 6 CO 0.00 0.63 -0.05 0.08 -0.76 0.00 0.00 175.35 175.24 3lyl s VAL 7 N -1.26 3.68 -0.06 3.17 1.01 -1.26 -0.99 120.40 124.68 3lyl s VAL 7 Ca 0.28 -0.43 0.05 0.00 0.00 0.00 0.00 61.98 61.88 3lyl s VAL 7 Cb -0.14 -2.61 -0.02 0.00 0.00 0.00 0.00 36.38 33.61 3lyl s VAL 7 CO 0.15 0.49 -0.21 0.00 0.00 0.00 0.00 175.10 175.53 3lyl s ALA 8 N 0.50 2.35 -0.22 5.51 0.00 0.95 -0.92 121.76 129.92 3lyl s ALA 8 Ca -0.04 -1.03 -0.03 0.00 0.00 0.00 0.00 51.96 50.86 3lyl s ALA 8 Cb -0.15 -0.79 -0.00 0.00 0.00 0.00 0.00 23.12 22.18 3lyl s ALA 8 CO 0.03 0.45 -0.05 -1.17 0.00 0.00 0.00 175.76 175.03 3lyl s LEU 9 N -0.33 2.92 -0.28 0.00 2.96 0.46 0.01 118.68 124.41 3lyl s LEU 9 Ca 0.02 -0.48 -0.00 0.00 -0.22 0.00 0.00 54.13 53.45 3lyl s LEU 9 Cb -0.12 -1.72 0.05 0.00 0.50 0.00 0.00 46.19 44.90 3lyl s LEU 9 CO 0.02 -0.04 -0.04 -0.69 -1.32 0.00 0.00 176.35 174.28 3lyl s VAL 10 N 1.45 2.69 0.25 1.68 1.01 -0.29 -0.31 120.40 126.88 3lyl s VAL 10 Ca 0.05 -1.46 -0.30 0.00 0.00 0.00 0.00 61.98 60.27 3lyl s VAL 10 Cb -0.15 -2.55 -0.09 0.00 0.00 0.00 0.00 36.38 33.59 3lyl s VAL 10 CO -0.04 -0.07 1.00 0.42 0.00 0.00 0.00 175.10 176.41 3lyl s THR 11 N 1.20 3.88 -1.11 3.92 -4.23 -1.09 -2.41 115.64 115.80 3lyl s THR 11 Ca -0.06 1.88 -0.02 0.00 -1.18 0.00 0.00 61.69 62.31 3lyl s THR 11 Cb -0.20 -4.20 -0.02 0.00 1.34 0.00 0.00 72.50 69.42 3lyl s THR 11 CO -0.03 0.44 0.94 0.61 -0.54 0.00 0.00 174.62 176.05 3lyl n GLY 12 N 1.41 -0.60 0.70 3.99 0.00 -0.92 -2.20 105.19 107.58 3lyl n GLY 12 Ca -0.02 0.25 0.11 0.00 0.00 0.00 0.00 46.02 46.36 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 -3.72 2.50 0.11 4.61 0.00 -0.76 -4.14 120.51 119.10 3lyl n ALA 13 Ca -0.21 -0.63 -0.12 0.00 0.00 0.00 0.00 53.44 52.48 3lyl n ALA 13 Cb 0.65 -1.03 -0.06 0.00 0.00 0.00 0.00 19.45 19.01 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 2.83 -0.45 -1.35 0.00 0.02 -1.89 -2.81 113.55 109.90 3lyl h SER 14 Ca 0.00 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.00 3lyl h SER 14 Cb 0.62 0.17 0.00 0.00 0.14 0.00 0.00 62.40 63.32 3lyl h SER 14 CO 0.00 -0.24 0.00 -2.11 -1.14 0.00 0.00 176.83 173.34 3lyl n ARG 15 N -5.29 0.00 0.00 3.45 1.85 -1.26 -4.66 116.66 110.75 3lyl n ARG 15 Ca -0.07 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.78 3lyl n ARG 15 Cb 0.21 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.62 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 0.00 1.51 0.20 2.89 0.00 -1.26 -1.78 105.19 106.74 3lyl n GLY 16 Ca 0.00 -0.30 -0.03 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 0.79 -0.37 -0.61 2.04 -1.90 -2.42 117.51 115.03 3lyl h ILE 17 Ca 0.00 -0.11 0.08 0.00 1.00 0.00 0.00 64.86 65.83 3lyl h ILE 17 Cb 0.00 0.45 -0.08 0.00 -0.74 0.00 0.00 36.82 36.45 3lyl h ILE 17 CO 0.00 0.06 -0.13 1.23 0.00 0.00 0.00 178.15 179.31 3lyl h GLY 18 N 0.31 0.20 0.96 5.37 0.00 -1.66 0.73 103.07 108.99 3lyl h GLY 18 Ca 0.25 0.17 -0.04 0.00 0.00 0.00 0.00 47.33 47.71 3lyl h GLY 18 CO -0.28 -0.17 0.16 -2.75 0.00 0.00 0.00 176.54 173.51 3lyl h PHE 19 N -0.05 0.77 -0.85 5.60 3.04 -1.02 -0.96 116.94 123.46 3lyl h PHE 19 Ca 0.18 -0.07 -0.03 0.00 3.98 0.00 0.00 57.97 62.03 3lyl h PHE 19 Cb 0.33 -0.22 -0.04 0.00 2.56 0.00 0.00 35.95 38.58 3lyl h PHE 19 CO -0.37 0.67 0.40 0.93 -2.02 0.00 0.00 178.31 177.93 3lyl h GLU 20 N 0.64 1.22 -0.88 1.11 4.39 -0.96 0.30 114.58 120.42 3lyl h GLU 20 Ca 0.16 -0.18 -0.01 0.00 0.34 0.00 0.00 59.36 59.66 3lyl h GLU 20 Cb 0.26 -0.22 -0.04 0.00 -0.10 0.00 0.00 28.75 28.65 3lyl h GLU 20 CO -0.01 0.94 0.49 0.28 -1.16 0.00 0.00 179.01 179.55 3lyl h VAL 21 N 1.21 1.25 -0.59 3.13 2.07 -0.55 0.33 116.25 123.11 3lyl h VAL 21 Ca 0.29 -0.61 -0.10 0.00 0.82 0.00 0.00 66.70 67.10 3lyl h VAL 21 Cb 0.12 0.06 -0.02 0.00 -1.52 0.00 0.00 31.29 29.93 3lyl h VAL 21 CO -0.04 0.28 -0.04 0.00 0.02 0.00 0.00 177.57 177.79 3lyl h ALA 22 N 1.31 0.80 -0.13 1.67 0.00 -0.22 -1.42 119.26 121.27 3lyl h ALA 22 Ca 0.31 -0.33 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3lyl h ALA 22 Cb 0.01 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 3lyl h ALA 22 CO -0.05 0.68 0.03 1.25 0.00 0.00 0.00 179.25 181.15 3lyl h HIS 23 N 0.97 0.23 -0.85 0.00 6.17 0.31 -1.93 115.15 120.05 3lyl h HIS 23 Ca 0.16 -0.03 -0.02 0.00 0.71 0.00 0.00 60.37 61.19 3lyl h HIS 23 Cb 0.61 -0.06 -0.04 0.00 2.52 0.00 0.00 27.41 30.44 3lyl h HIS 23 CO 0.04 0.38 0.45 0.00 0.71 0.00 0.00 177.93 179.51 3lyl h ALA 24 N 0.82 1.18 -0.14 5.26 0.00 -0.22 -1.03 119.26 125.13 3lyl h ALA 24 Ca 0.04 -0.14 -0.06 0.00 0.00 0.00 0.00 54.91 54.75 3lyl h ALA 24 Cb 0.27 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 3lyl h ALA 24 CO 0.00 0.65 -0.14 -0.07 0.00 0.00 0.00 179.25 179.69 3lyl h LEU 25 N 1.20 0.36 -1.58 0.00 3.38 -1.22 -2.95 115.31 114.50 3lyl h LEU 25 Ca 0.30 -0.48 0.06 0.00 0.09 0.00 0.00 57.88 57.85 3lyl h LEU 25 Cb 0.06 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 40.68 3lyl h LEU 25 CO -0.04 0.77 0.37 0.00 0.09 0.00 0.00 178.44 179.62 3lyl h ALA 26 N 0.60 1.86 0.00 1.53 0.00 -1.12 -0.80 119.26 121.33 3lyl h ALA 26 Ca 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3lyl h ALA 26 Cb 0.67 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3lyl h ALA 26 CO 0.03 0.05 0.00 0.77 0.00 0.00 0.00 179.25 180.10 3lyl h SER 27 N 0.52 0.00 -0.50 0.00 0.02 -1.01 -0.40 113.55 112.18 3lyl h SER 27 Ca 0.24 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.19 3lyl h SER 27 Cb 0.29 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.83 3lyl h SER 27 CO -0.07 0.00 0.00 0.29 -1.14 0.00 0.00 176.83 175.91 3lyl n LYS 28 N -2.89 2.56 0.00 3.45 5.02 -0.33 -4.93 118.16 121.03 3lyl n LYS 28 Ca -0.01 -2.37 0.00 0.00 -2.02 0.00 0.00 58.31 53.90 3lyl n LYS 28 Cb 0.15 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.65 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 1.45 0.70 3.80 0.72 0.00 -0.16 -0.36 105.19 111.34 3lyl n GLY 29 Ca 0.20 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.89 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 2.84 -0.13 4.61 0.00 -1.05 -3.81 121.76 122.22 3lyl s ALA 30 Ca 0.00 0.54 -0.21 0.00 0.00 0.00 0.00 51.96 52.29 3lyl s ALA 30 Cb 0.00 -3.24 -0.03 0.00 0.00 0.00 0.00 23.12 19.84 3lyl s ALA 30 CO 0.00 -0.45 0.61 0.99 0.00 0.00 0.00 175.76 176.92 3lyl s THR 31 N -2.13 5.08 -0.15 0.00 2.01 -0.16 -4.30 115.64 115.99 3lyl s THR 31 Ca 0.66 1.21 0.01 0.00 0.31 0.00 0.00 61.69 63.88 3lyl s THR 31 Cb -0.16 -3.94 -0.00 0.00 0.01 0.00 0.00 72.50 68.40 3lyl s THR 31 CO 0.25 0.22 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.55 3lyl s VAL 32 N 1.16 2.64 -0.28 3.82 1.01 -1.09 -0.03 120.40 127.63 3lyl s VAL 32 Ca 0.31 -0.78 -0.09 0.00 0.00 0.00 0.00 61.98 61.42 3lyl s VAL 32 Cb -0.16 -2.11 -0.02 0.00 0.00 0.00 0.00 36.38 34.09 3lyl s VAL 32 CO 0.13 0.52 0.12 -0.69 0.00 0.00 0.00 175.10 175.18 3lyl s VAL 33 N 0.75 4.52 0.06 2.92 1.01 0.10 -1.05 120.40 128.71 3lyl s VAL 33 Ca -0.07 -0.25 0.07 0.00 0.00 0.00 0.00 61.98 61.73 3lyl s VAL 33 Cb -0.16 -3.20 -0.03 0.00 0.00 0.00 0.00 36.38 32.99 3lyl s VAL 33 CO 0.01 0.21 -0.16 -0.83 0.00 0.00 0.00 175.10 174.33 3lyl s GLY 34 N 1.63 1.65 0.18 4.51 0.00 -0.45 -1.13 107.32 113.70 3lyl s GLY 34 Ca 0.06 -1.21 0.10 0.00 0.00 0.00 0.00 44.72 43.67 3lyl s GLY 34 CO 0.05 -1.13 -0.18 -0.51 0.00 0.00 0.00 173.10 171.34 3lyl s THR 35 N -1.02 2.71 0.12 0.90 -4.23 -1.01 -0.98 115.64 112.13 3lyl s THR 35 Ca 0.16 -1.84 -0.08 0.00 -1.18 0.00 0.00 61.69 58.76 3lyl s THR 35 Cb -0.11 -2.31 -0.01 0.00 1.34 0.00 0.00 72.50 71.41 3lyl s THR 35 CO 0.08 -0.09 0.20 0.00 -0.54 0.00 0.00 174.62 174.26 3lyl s ALA 36 N -1.62 0.00 -0.24 3.99 0.00 -0.84 -1.83 121.76 121.21 3lyl s ALA 36 Ca 0.22 -0.83 0.27 0.00 0.00 0.00 0.00 51.96 51.62 3lyl s ALA 36 Cb -0.09 0.64 0.81 0.00 0.00 0.00 0.00 23.12 24.48 3lyl s ALA 36 CO 0.12 -0.55 1.77 1.79 0.00 0.00 0.00 175.76 178.89 3lyl h THR 37 N 2.71 0.00 -3.66 0.00 1.35 -1.89 -0.46 112.91 110.96 3lyl h THR 37 Ca -0.33 -0.74 -0.64 0.00 -0.55 0.00 0.00 66.41 64.15 3lyl h THR 37 Cb 1.21 1.73 -0.21 0.00 -1.73 0.00 0.00 68.15 69.15 3lyl h THR 37 CO 0.54 0.00 -0.84 -0.94 -0.25 0.00 0.00 175.52 174.03 3lyl s SER 38 N -5.82 3.12 0.18 5.36 1.04 -1.26 -4.75 113.70 111.57 3lyl s SER 38 Ca 0.05 -0.78 -0.14 0.00 0.48 0.00 0.00 55.95 55.56 3lyl s SER 38 Cb 0.07 -0.21 0.09 0.00 0.10 0.00 0.00 66.02 66.07 3lyl s SER 38 CO 0.60 0.12 1.83 -0.61 0.98 0.00 0.00 173.24 176.16 3lyl h GLN 39 N 3.68 0.68 -0.88 4.02 5.75 -1.96 -2.00 115.11 124.40 3lyl h GLN 39 Ca -0.48 -0.04 0.07 0.00 -0.15 0.00 0.00 58.65 58.05 3lyl h GLN 39 Cb 1.19 -0.15 -0.07 0.00 1.07 0.00 0.00 27.48 29.52 3lyl h GLN 39 CO 0.43 0.45 0.54 0.00 -2.65 0.00 0.00 178.83 177.60 3lyl h ALA 40 N 1.22 1.23 -0.25 3.38 0.00 -1.98 -0.28 119.26 122.57 3lyl h ALA 40 Ca 0.21 -0.00 -0.18 0.00 0.00 0.00 0.00 54.91 54.93 3lyl h ALA 40 Cb -0.04 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.53 3lyl h ALA 40 CO -0.06 0.26 -0.57 0.77 0.00 0.00 0.00 179.25 179.64 3lyl h SER 41 N 0.96 0.88 -0.26 0.00 0.02 -1.90 -0.64 113.55 112.62 3lyl h SER 41 Ca 0.39 -0.49 -0.01 0.00 -0.84 0.00 0.00 61.79 60.85 3lyl h SER 41 Cb 0.23 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.50 3lyl h SER 41 CO -0.19 1.27 0.13 0.00 -1.14 0.00 0.00 176.83 176.89 3lyl h ALA 42 N 0.75 1.68 -0.06 3.77 0.00 -0.74 0.13 119.26 124.78 3lyl h ALA 42 Ca 0.01 -0.07 -0.19 0.00 0.00 0.00 0.00 54.91 54.66 3lyl h ALA 42 Cb 1.17 -0.13 0.01 0.00 0.00 0.00 0.00 17.79 18.85 3lyl h ALA 42 CO 0.12 0.26 -0.69 0.93 0.00 0.00 0.00 179.25 179.88 3lyl h GLU 43 N 0.41 0.58 -0.83 0.00 5.08 -0.76 -2.13 114.58 116.92 3lyl h GLU 43 Ca 0.11 -0.54 0.02 0.00 -1.00 0.00 0.00 59.36 57.95 3lyl h GLU 43 Cb 0.06 0.13 -0.05 0.00 0.50 0.00 0.00 28.75 29.40 3lyl h GLU 43 CO -0.01 1.16 0.54 -0.22 -1.00 0.00 0.00 179.01 179.48 3lyl h LYS 44 N 0.18 1.04 -0.31 2.33 1.63 -0.48 0.05 116.57 121.02 3lyl h LYS 44 Ca -0.07 -0.06 -0.01 0.00 -0.85 0.00 0.00 60.65 59.66 3lyl h LYS 44 Cb 1.35 -0.24 -0.01 0.00 -0.60 0.00 0.00 32.23 32.73 3lyl h LYS 44 CO 0.14 0.69 0.14 0.35 -3.45 0.00 0.00 179.45 177.32 3lyl h PHE 45 N 1.07 0.46 -0.09 1.91 3.57 -0.81 -1.77 116.94 121.27 3lyl h PHE 45 Ca 0.32 -0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.79 3lyl h PHE 45 Cb -0.04 -0.14 -0.00 0.00 2.79 0.00 0.00 35.95 38.55 3lyl h PHE 45 CO -0.02 0.42 0.03 1.49 -2.23 0.00 0.00 178.31 177.99 3lyl h GLU 46 N 0.36 0.14 -0.49 1.11 4.81 -0.64 -3.12 114.58 116.75 3lyl h GLU 46 Ca 0.11 -0.03 -0.13 0.00 -0.13 0.00 0.00 59.36 59.17 3lyl h GLU 46 Cb 0.14 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 3lyl h GLU 46 CO -0.01 0.30 -0.20 -0.91 -0.73 0.00 0.00 179.01 177.46 3lyl h ASN 47 N -0.05 1.02 0.00 1.04 2.35 -1.06 -0.42 115.58 118.46 3lyl h ASN 47 Ca 0.03 -0.38 0.00 0.00 -0.55 0.00 0.00 56.30 55.40 3lyl h ASN 47 Cb 0.22 -0.28 0.00 0.00 0.05 0.00 0.00 38.32 38.31 3lyl h ASN 47 CO -0.00 1.17 0.00 -0.24 -1.65 0.00 0.00 177.43 176.71 3lyl n SER 48 N -4.11 0.10 0.00 5.81 2.88 -0.67 -0.20 113.62 117.42 3lyl n SER 48 Ca 0.00 -0.20 0.00 0.00 -1.33 0.00 0.00 58.87 57.34 3lyl n SER 48 Cb 0.45 -0.05 0.00 0.00 -0.75 0.00 0.00 64.21 63.86 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 0.41 0.00 0.12 -1.46 5.02 -0.17 -2.72 118.16 119.36 3lyl n LYS 50 Ca 0.00 0.00 -0.03 0.00 -2.02 0.00 0.00 58.31 56.26 3lyl n LYS 50 Cb 0.02 0.00 0.10 0.00 -0.02 0.00 0.00 35.03 35.14 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 0.01 -0.44 1.97 4.81 -0.82 -2.98 114.58 117.13 3lyl h GLU 51 Ca 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 3lyl h GLU 51 Cb 0.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.38 3lyl h GLU 51 CO 0.00 0.71 0.00 1.63 -0.73 0.00 0.00 179.01 180.62 3lyl n LYS 52 N -3.71 2.03 -0.61 1.92 5.02 -1.10 -4.87 118.16 116.84 3lyl n LYS 52 Ca -0.01 -1.39 0.00 0.00 -2.02 0.00 0.00 58.31 54.89 3lyl n LYS 52 Cb 0.69 -1.38 0.00 0.00 -0.02 0.00 0.00 35.03 34.32 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 0.99 0.86 3.59 0.72 0.00 -1.13 -5.08 105.19 105.15 3lyl n GLY 53 Ca 0.13 -0.49 -0.29 0.00 0.00 0.00 0.00 46.02 45.36 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 2.75 -0.58 1.61 0.08 -1.26 -5.01 117.98 113.57 3lyl s PHE 54 Ca 0.00 -0.15 -0.23 0.00 0.12 0.00 0.00 56.93 56.67 3lyl s PHE 54 Cb 0.00 -1.43 0.06 0.00 -0.57 0.00 0.00 43.02 41.08 3lyl s PHE 54 CO 0.00 0.44 0.90 -1.59 -0.10 0.00 0.00 175.22 174.87 3lyl s LYS 55 N -2.28 3.21 0.11 0.44 -2.85 -1.26 -3.50 119.74 113.61 3lyl s LYS 55 Ca 0.22 -0.58 0.03 0.00 -1.00 0.00 0.00 55.97 54.64 3lyl s LYS 55 Cb -0.11 -4.13 -0.04 0.00 -2.06 0.00 0.00 37.83 31.49 3lyl s LYS 55 CO 0.14 -1.57 -0.08 0.00 0.10 0.00 0.00 175.35 173.95 3lyl s ALA 56 N 3.77 1.11 -0.06 0.59 0.00 -1.26 -2.65 121.76 123.25 3lyl s ALA 56 Ca 0.25 -1.35 -0.00 0.00 0.00 0.00 0.00 51.96 50.86 3lyl s ALA 56 Cb -0.15 0.11 0.03 0.00 0.00 0.00 0.00 23.12 23.10 3lyl s ALA 56 CO 0.15 -0.17 -0.01 0.50 0.00 0.00 0.00 175.76 176.23 3lyl s ARG 57 N -3.60 0.67 -0.18 0.00 6.06 -0.21 -4.90 118.95 116.79 3lyl s ARG 57 Ca 0.12 0.03 -0.16 0.00 -2.50 0.00 0.00 55.73 53.22 3lyl s ARG 57 Cb 0.03 -0.90 -0.04 0.00 0.06 0.00 0.00 34.95 34.10 3lyl s ARG 57 CO -0.03 -0.22 0.39 0.20 -2.50 0.00 0.00 175.30 173.14 3lyl s GLY 58 N 1.57 2.15 0.10 8.12 0.00 -1.26 -1.34 107.32 116.65 3lyl s GLY 58 Ca -0.01 -0.47 0.05 0.00 0.00 0.00 0.00 44.72 44.29 3lyl s GLY 58 CO -0.03 0.74 -0.14 1.08 0.00 0.00 0.00 173.10 174.75 3lyl s LEU 59 N 1.07 2.35 -0.01 0.66 1.43 -0.15 -4.77 118.68 119.25 3lyl s LEU 59 Ca 0.19 -0.72 -0.26 0.00 -1.03 0.00 0.00 54.13 52.31 3lyl s LEU 59 Cb -0.14 -0.51 -0.04 0.00 0.03 0.00 0.00 46.19 45.53 3lyl s LEU 59 CO 0.07 -0.13 0.83 -0.69 0.23 0.00 0.00 176.35 176.67 3lyl s VAL 60 N -1.78 4.88 -0.24 -1.59 1.01 -1.26 -1.99 120.40 119.43 3lyl s VAL 60 Ca 0.04 1.74 -0.13 0.00 0.00 0.00 0.00 61.98 63.62 3lyl s VAL 60 Cb -0.07 -4.17 0.08 0.00 0.00 0.00 0.00 36.38 32.22 3lyl s VAL 60 CO 0.02 0.25 0.59 -0.22 0.00 0.00 0.00 175.10 175.74 3lyl s LEU 61 N 0.64 -0.68 -0.35 3.92 2.96 -0.18 -4.75 118.68 120.24 3lyl s LEU 61 Ca 0.43 1.31 -0.05 0.00 -0.22 0.00 0.00 54.13 55.61 3lyl s LEU 61 Cb -0.20 2.03 0.06 0.00 0.50 0.00 0.00 46.19 48.58 3lyl s LEU 61 CO 0.23 -0.22 0.10 0.21 -1.32 0.00 0.00 176.35 175.35 3lyl s ASN 62 N 1.66 5.20 0.00 3.68 3.84 -1.26 -3.87 114.94 124.19 3lyl s ASN 62 Ca -0.09 -1.36 0.17 0.00 0.21 0.00 0.00 52.86 51.78 3lyl s ASN 62 Cb -0.07 -1.82 0.73 0.00 -0.55 0.00 0.00 41.25 39.54 3lyl s ASN 62 CO -0.17 -0.36 1.55 2.30 -2.79 0.00 0.00 177.10 177.62 3lyl n ILE 63 N 4.72 0.82 0.93 -5.21 -5.35 -1.26 -1.99 119.36 112.02 3lyl n ILE 63 Ca -0.11 0.21 0.13 0.00 -0.27 0.00 0.00 62.75 62.71 3lyl n ILE 63 Cb 0.43 -0.91 0.42 0.00 -1.74 0.00 0.00 39.64 37.84 3lyl n ILE 63 CO 0.00 0.00 0.00 -1.20 -1.76 0.00 0.00 176.55 173.59 3lyl n SER 64 N -1.50 0.32 -4.10 7.28 7.64 -1.26 -4.68 113.62 117.33 3lyl n SER 64 Ca 0.04 0.18 -0.33 0.00 1.01 0.00 0.00 58.87 59.77 3lyl n SER 64 Cb 0.20 -0.17 -0.15 0.00 -1.01 0.00 0.00 64.21 63.08 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 -3.24 4.60 0.53 6.43 2.15 -0.84 -4.90 116.67 121.39 3lyl s ASP 65 Ca 0.12 -1.41 0.23 0.00 0.43 0.00 0.00 52.55 51.92 3lyl s ASP 65 Cb 0.17 -1.60 1.38 0.00 -0.30 0.00 0.00 42.92 42.57 3lyl s ASP 65 CO 0.62 -0.22 2.05 0.16 -0.17 0.00 0.00 175.17 177.61 3lyl h ILE 66 N 6.67 0.79 -0.22 4.11 3.07 -1.86 -0.24 117.51 129.84 3lyl h ILE 66 Ca -0.19 0.00 -0.05 0.00 1.55 0.00 0.00 64.86 66.17 3lyl h ILE 66 Cb 1.04 0.83 -0.01 0.00 -0.27 0.00 0.00 36.82 38.42 3lyl h ILE 66 CO 0.49 0.00 -0.06 -0.08 -1.05 0.00 0.00 178.15 177.45 3lyl h GLU 67 N 0.00 0.42 -0.82 0.16 4.81 -1.94 -0.56 114.58 116.65 3lyl h GLU 67 Ca 0.16 -0.16 0.01 0.00 -0.13 0.00 0.00 59.36 59.23 3lyl h GLU 67 Cb 0.64 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.96 3lyl h GLU 67 CO -0.00 0.67 0.54 1.03 -0.73 0.00 0.00 179.01 180.52 3lyl h SER 68 N 0.15 0.94 -0.35 1.04 0.87 -1.36 0.91 113.55 115.75 3lyl h SER 68 Ca 0.05 -0.02 -0.01 0.00 -1.23 0.00 0.00 61.79 60.58 3lyl h SER 68 Cb 0.51 -0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 62.22 3lyl h SER 68 CO 0.02 0.68 0.18 0.40 -0.53 0.00 0.00 176.83 177.58 3lyl h ILE 69 N 1.11 1.15 -0.55 2.23 2.04 -1.15 0.21 117.51 122.55 3lyl h ILE 69 Ca 0.30 -0.43 0.00 0.00 1.00 0.00 0.00 64.86 65.73 3lyl h ILE 69 Cb -0.13 0.80 -0.03 0.00 -0.74 0.00 0.00 36.82 36.72 3lyl h ILE 69 CO -0.07 0.16 0.34 -0.61 0.00 0.00 0.00 178.15 177.98 3lyl h GLN 70 N 0.43 0.74 -0.52 2.37 4.15 -0.44 -1.97 115.11 119.87 3lyl h GLN 70 Ca 0.12 -0.06 -0.10 0.00 0.77 0.00 0.00 58.65 59.38 3lyl h GLN 70 Cb 0.10 -0.16 -0.02 0.00 0.21 0.00 0.00 27.48 27.61 3lyl h GLN 70 CO -0.02 0.52 -0.07 -0.91 -1.93 0.00 0.00 178.83 176.42 3lyl h ASN 71 N 0.74 0.96 -0.09 -0.69 2.35 -0.57 -2.74 115.58 115.55 3lyl h ASN 71 Ca 0.20 -0.34 0.04 0.00 -0.55 0.00 0.00 56.30 55.65 3lyl h ASN 71 Cb -0.04 -0.26 -0.05 0.00 0.05 0.00 0.00 38.32 38.02 3lyl h ASN 71 CO -0.04 1.07 -0.20 0.15 -1.65 0.00 0.00 177.43 176.76 3lyl h PHE 72 N 0.84 -0.53 0.00 1.19 3.57 -0.04 -1.86 116.94 120.11 3lyl h PHE 72 Ca 0.14 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.59 3lyl h PHE 72 Cb 0.62 0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.60 3lyl h PHE 72 CO 0.04 -0.28 -0.37 0.74 -2.23 0.00 0.00 178.31 176.21 3lyl h PHE 73 N -0.28 0.00 -0.24 0.41 0.04 -1.38 -1.61 116.94 113.89 3lyl h PHE 73 Ca 0.09 0.00 -0.05 0.00 2.80 0.00 0.00 57.97 60.81 3lyl h PHE 73 Cb 0.40 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.54 3lyl h PHE 73 CO -0.29 0.37 -0.07 0.00 -0.60 0.00 0.00 178.31 177.73 3lyl h ALA 74 N 1.63 1.45 -0.07 2.45 0.00 -1.08 -1.34 119.26 122.31 3lyl h ALA 74 Ca -0.00 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.62 3lyl h ALA 74 Cb 0.70 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.38 3lyl h ALA 74 CO 0.05 0.38 -0.30 1.49 0.00 0.00 0.00 179.25 180.87 3lyl h GLU 75 N 0.35 0.32 -0.25 0.00 4.57 -0.53 -0.72 114.58 118.32 3lyl h GLU 75 Ca 0.07 -0.26 -0.06 0.00 -1.18 0.00 0.00 59.36 57.94 3lyl h GLU 75 Cb 0.34 0.05 -0.01 0.00 -0.16 0.00 0.00 28.75 28.97 3lyl h GLU 75 CO 0.02 0.90 -0.09 -0.84 -1.18 0.00 0.00 179.01 177.81 3lyl h ILE 76 N -0.17 1.20 -0.52 2.32 3.07 -1.31 0.88 117.51 122.99 3lyl h ILE 76 Ca -0.02 -0.88 0.01 0.00 1.55 0.00 0.00 64.86 65.53 3lyl h ILE 76 Cb 0.95 1.12 -0.03 0.00 -0.27 0.00 0.00 36.82 38.59 3lyl h ILE 76 CO 0.06 0.29 0.33 0.50 -1.05 0.00 0.00 178.15 178.28 3lyl h LYS 77 N 0.39 0.65 0.00 0.16 3.64 -1.21 0.11 116.57 120.31 3lyl h LYS 77 Ca 0.08 -0.04 -0.04 0.00 -1.27 0.00 0.00 60.65 59.38 3lyl h LYS 77 Cb 0.41 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.08 3lyl h LYS 77 CO 0.02 0.43 -0.18 0.00 -2.27 0.00 0.00 179.45 177.45 3lyl h ALA 78 N 1.21 1.31 -0.56 5.00 0.00 0.13 -2.09 119.26 124.25 3lyl h ALA 78 Ca 0.20 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.94 3lyl h ALA 78 Cb -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.72 3lyl h ALA 78 CO -0.06 0.23 0.00 0.39 0.00 0.00 0.00 179.25 179.81 3lyl n GLU 79 N -3.75 2.47 -3.63 0.00 1.02 0.18 -4.96 120.64 111.97 3lyl n GLU 79 Ca -0.02 -2.26 -0.22 0.00 -0.02 0.00 0.00 57.16 54.64 3lyl n GLU 79 Cb 0.29 -1.50 0.06 0.00 -0.02 0.00 0.00 31.44 30.27 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 1.37 -3.04 -4.21 1.62 5.03 -0.45 -4.98 115.26 110.61 3lyl n ASN 80 Ca 0.21 -0.70 -0.37 0.00 0.87 0.00 0.00 54.58 54.59 3lyl n ASN 80 Cb 0.55 -4.54 -0.12 0.00 -1.02 0.00 0.00 39.78 34.64 3lyl n ASN 80 CO 0.00 0.00 0.00 -0.76 -1.83 0.00 0.00 177.26 174.67 3lyl s LEU 81 N -6.80 4.46 -0.06 3.41 1.43 -0.10 -5.04 118.68 115.98 3lyl s LEU 81 Ca 0.22 -1.41 -0.18 0.00 -1.03 0.00 0.00 54.13 51.73 3lyl s LEU 81 Cb -0.11 -1.82 -0.05 0.00 0.03 0.00 0.00 46.19 44.25 3lyl s LEU 81 CO 0.77 -0.37 0.48 0.00 0.23 0.00 0.00 176.35 177.46 3lyl s ALA 82 N 1.30 3.53 -0.28 4.21 0.00 -1.26 -4.57 121.76 124.69 3lyl s ALA 82 Ca -0.00 -0.15 -0.19 0.00 0.00 0.00 0.00 51.96 51.62 3lyl s ALA 82 Cb -0.21 -2.60 -0.02 0.00 0.00 0.00 0.00 23.12 20.30 3lyl s ALA 82 CO -0.00 0.16 0.57 0.42 0.00 0.00 0.00 175.76 176.91 3lyl s ILE 83 N 0.01 5.01 -0.15 0.00 1.09 -1.26 -4.45 121.20 121.45 3lyl s ILE 83 Ca 0.26 0.86 0.18 0.00 -1.10 0.00 0.00 60.65 60.85 3lyl s ILE 83 Cb -0.16 -3.91 -0.25 0.00 -1.06 0.00 0.00 42.46 37.07 3lyl s ILE 83 CO 0.12 -0.03 0.26 0.47 -0.10 0.00 0.00 174.94 175.67 3lyl n ASP 84 N 5.70 0.17 -3.88 3.58 8.00 -0.10 -4.89 116.55 125.13 3lyl n ASP 84 Ca -0.03 0.08 -0.24 0.00 0.71 0.00 0.00 54.79 55.31 3lyl n ASP 84 Cb 0.49 0.97 -0.17 0.00 -0.02 0.00 0.00 41.12 42.39 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 -2.70 0.76 -0.16 0.53 1.01 -0.61 -1.27 121.20 118.75 3lyl s ILE 85 Ca -0.08 -0.16 -0.00 0.00 0.00 0.00 0.00 60.65 60.40 3lyl s ILE 85 Cb 0.08 -0.81 -0.00 0.00 0.01 0.00 0.00 42.46 41.74 3lyl s ILE 85 CO 0.84 0.31 -0.14 -0.22 0.00 0.00 0.00 174.94 175.73 3lyl s LEU 86 N 1.52 2.57 -0.30 2.97 2.96 0.47 -0.40 118.68 128.46 3lyl s LEU 86 Ca -0.00 -0.44 -0.00 0.00 -0.22 0.00 0.00 54.13 53.47 3lyl s LEU 86 Cb -0.13 -1.59 0.06 0.00 0.50 0.00 0.00 46.19 45.02 3lyl s LEU 86 CO -0.04 0.09 -0.02 -0.69 -1.32 0.00 0.00 176.35 174.36 3lyl s VAL 87 N 0.82 2.74 -0.86 1.68 1.01 0.58 -0.96 120.40 125.41 3lyl s VAL 87 Ca -0.05 -1.53 -0.22 0.00 0.00 0.00 0.00 61.98 60.18 3lyl s VAL 87 Cb -0.15 -2.62 0.08 0.00 0.00 0.00 0.00 36.38 33.69 3lyl s VAL 87 CO 0.00 -0.13 1.19 0.20 0.00 0.00 0.00 175.10 176.36 3lyl s ASN 88 N 1.22 6.41 -0.23 3.32 -0.87 -0.35 -2.67 114.94 121.77 3lyl s ASN 88 Ca -0.05 -1.38 0.02 0.00 -1.57 0.00 0.00 52.86 49.88 3lyl s ASN 88 Cb -0.20 -2.47 -0.15 0.00 -0.02 0.00 0.00 41.25 38.41 3lyl s ASN 88 CO -0.03 -1.40 -0.21 -3.20 -2.57 0.00 0.00 177.10 169.70 3lyl n ASN 89 N 7.90 2.19 -4.68 -1.22 5.15 -1.25 -1.23 115.26 122.12 3lyl n ASN 89 Ca 0.16 -0.12 -0.38 0.00 -0.60 0.00 0.00 54.58 53.63 3lyl n ASN 89 Cb 0.49 -0.37 0.05 0.00 -0.53 0.00 0.00 39.78 39.42 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 -3.18 0.80 0.00 5.20 0.00 -0.94 -4.88 120.51 117.51 3lyl n ALA 90 Ca -0.41 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.10 3lyl n ALA 90 Cb 0.94 -2.22 0.00 0.00 0.00 0.00 0.00 19.45 18.17 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 1.04 -1.15 3.37 0.00 0.00 -1.26 -4.92 105.19 102.27 3lyl n GLY 91 Ca 0.12 -0.96 -0.12 0.00 0.00 0.00 0.00 46.02 45.06 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 -2.26 0.04 0.03 -0.61 -4.36 -1.26 -5.08 121.20 107.70 3lyl s ILE 92 Ca 0.00 -0.33 0.06 0.00 -0.26 0.00 0.00 60.65 60.12 3lyl s ILE 92 Cb 0.00 -1.03 -0.03 0.00 1.25 0.00 0.00 42.46 42.65 3lyl s ILE 92 CO 0.00 -0.18 -0.15 0.42 0.24 0.00 0.00 174.94 175.27 3lyl s THR 93 N -3.02 3.02 -0.55 8.37 -4.23 -1.26 -4.90 115.64 113.07 3lyl s THR 93 Ca -0.02 -1.05 0.05 0.00 -1.18 0.00 0.00 61.69 59.49 3lyl s THR 93 Cb -0.00 -2.28 0.18 0.00 1.34 0.00 0.00 72.50 71.75 3lyl s THR 93 CO -0.06 0.37 0.45 0.54 -0.54 0.00 0.00 174.62 175.38 3lyl n ARG 94 N 1.60 1.10 -2.26 3.99 5.12 -1.26 -5.07 116.66 119.87 3lyl n ARG 94 Ca -0.16 -3.84 -0.41 0.00 -1.93 0.00 0.00 57.85 51.51 3lyl n ARG 94 Cb 0.52 -1.94 -0.03 0.00 -1.16 0.00 0.00 32.46 29.86 3lyl n ARG 94 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 3lyl s ASP 95 N -0.88 6.96 -0.04 0.55 1.01 -1.26 -4.88 116.67 118.13 3lyl s ASP 95 Ca 0.30 2.40 -0.29 0.00 0.71 0.00 0.00 52.55 55.68 3lyl s ASP 95 Cb 0.03 -2.62 0.11 0.00 1.01 0.00 0.00 42.92 41.44 3lyl s ASP 95 CO -0.17 -0.45 0.89 0.21 0.21 0.00 0.00 175.17 175.87 3lyl s ASN 96 N -0.01 -0.40 0.00 0.27 3.84 -0.62 -5.05 114.94 112.97 3lyl s ASN 96 Ca 0.53 0.16 0.00 0.00 0.21 0.00 0.00 52.86 53.76 3lyl s ASN 96 Cb -0.36 0.38 0.00 0.00 -0.55 0.00 0.00 41.25 40.73 3lyl s ASN 96 CO 0.41 -0.56 0.22 0.18 -2.79 0.00 0.00 177.10 174.56 3lyl n LEU 97 N 0.10 0.36 -2.46 3.21 4.32 -1.26 -4.29 117.00 116.98 3lyl n LEU 97 Ca -0.10 0.22 -0.01 0.00 -0.02 0.00 0.00 56.01 56.10 3lyl n LEU 97 Cb 0.60 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.41 3lyl n LEU 97 CO 0.13 0.00 -0.35 0.54 -1.22 0.00 0.00 177.39 176.50 3lyl n ARG 100 N -0.28 -2.67 -4.19 3.23 1.74 -1.26 -5.05 116.66 108.19 3lyl n ARG 100 Ca 0.00 2.25 -0.11 0.00 -0.77 0.00 0.00 57.85 59.22 3lyl n ARG 100 Cb 0.00 -4.48 -0.10 0.00 -1.02 0.00 0.00 32.46 26.86 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 -1.38 0.38 0.27 0.55 1.04 -1.26 -5.13 113.70 108.16 3lyl s SER 102 Ca 0.02 -1.29 -0.03 0.00 0.48 0.00 0.00 55.95 55.12 3lyl s SER 102 Cb -0.01 0.31 0.38 0.00 0.10 0.00 0.00 66.02 66.80 3lyl s SER 102 CO 0.61 -0.76 1.90 -0.33 0.98 0.00 0.00 173.24 175.64 3lyl h GLU 103 N 2.71 1.19 -0.57 4.02 4.39 -2.04 -2.09 114.58 122.19 3lyl h GLU 103 Ca -0.36 -0.07 -0.05 0.00 0.34 0.00 0.00 59.36 59.22 3lyl h GLU 103 Cb 1.22 -0.27 -0.02 0.00 -0.10 0.00 0.00 28.75 29.58 3lyl h GLU 103 CO 0.57 0.79 0.15 0.22 -1.16 0.00 0.00 179.01 179.58 3lyl h ASP 104 N 1.22 0.86 -0.38 1.42 3.58 -2.02 0.21 116.42 121.32 3lyl h ASP 104 Ca 0.41 -0.23 -0.08 0.00 0.42 0.00 0.00 57.03 57.55 3lyl h ASP 104 Cb 0.06 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 40.87 3lyl h ASP 104 CO -0.14 0.86 -0.06 -0.33 -2.88 0.00 0.00 179.24 176.69 3lyl h GLU 105 N 0.82 0.71 0.61 0.28 5.08 -1.89 -0.01 114.58 120.19 3lyl h GLU 105 Ca 0.18 -0.26 -0.03 0.00 -1.00 0.00 0.00 59.36 58.25 3lyl h GLU 105 Cb 0.33 -0.05 0.01 0.00 0.50 0.00 0.00 28.75 29.54 3lyl h GLU 105 CO -0.00 0.84 -0.29 2.35 -1.00 0.00 0.00 179.01 180.91 3lyl h TRP 106 N 0.52 -0.76 -0.66 4.33 2.91 -1.21 -2.90 115.95 118.17 3lyl h TRP 106 Ca 0.10 -0.02 -0.07 0.00 1.13 0.00 0.00 58.89 60.03 3lyl h TRP 106 Cb 0.56 0.25 -0.03 0.00 -0.51 0.00 0.00 29.16 29.44 3lyl h TRP 106 CO 0.05 -0.43 0.15 1.96 -1.03 0.00 0.00 178.44 179.13 3lyl h GLN 107 N -0.97 1.06 -0.34 2.65 4.20 -0.59 -2.10 115.11 119.02 3lyl h GLN 107 Ca -0.08 -0.25 0.04 0.00 0.06 0.00 0.00 58.65 58.41 3lyl h GLN 107 Cb 0.68 -0.14 -0.04 0.00 0.30 0.00 0.00 27.48 28.28 3lyl h GLN 107 CO 0.14 0.94 0.12 0.77 -0.67 0.00 0.00 178.83 180.13 3lyl h SER 108 N 1.00 0.13 -0.36 1.46 0.02 -1.06 0.18 113.55 114.93 3lyl h SER 108 Ca 0.21 0.04 -0.15 0.00 -0.84 0.00 0.00 61.79 61.04 3lyl h SER 108 Cb 0.37 0.02 -0.00 0.00 0.14 0.00 0.00 62.40 62.93 3lyl h SER 108 CO 0.00 0.11 -0.38 0.58 -1.14 0.00 0.00 176.83 176.01 3lyl h VAL 109 N 0.27 1.28 -0.33 2.27 2.07 -1.28 -0.04 116.25 120.48 3lyl h VAL 109 Ca 0.15 -1.55 -0.00 0.00 0.82 0.00 0.00 66.70 66.12 3lyl h VAL 109 Cb 0.12 1.45 -0.02 0.00 -1.52 0.00 0.00 31.29 31.32 3lyl h VAL 109 CO -0.16 0.51 0.20 0.40 0.02 0.00 0.00 177.57 178.55 3lyl h ILE 110 N 0.69 1.12 -0.21 4.57 1.08 -1.28 -0.63 117.51 122.85 3lyl h ILE 110 Ca 0.05 -0.29 -0.01 0.00 -0.39 0.00 0.00 64.86 64.22 3lyl h ILE 110 Cb 0.97 0.71 -0.01 0.00 -3.07 0.00 0.00 36.82 35.42 3lyl h ILE 110 CO 0.09 0.12 0.10 -1.13 -0.69 0.00 0.00 178.15 176.64 3lyl h ASN 111 N 0.43 0.28 0.37 1.72 -1.24 -0.87 -0.15 115.58 116.11 3lyl h ASN 111 Ca 0.12 -0.12 -0.21 0.00 0.71 0.00 0.00 56.30 56.80 3lyl h ASN 111 Cb 0.02 -0.07 -0.00 0.00 0.73 0.00 0.00 38.32 39.00 3lyl h ASN 111 CO -0.02 0.32 -0.88 0.74 -1.29 0.00 0.00 177.43 176.31 3lyl h THR 112 N 0.21 1.42 0.00 -3.57 2.02 -0.99 -2.74 112.91 109.26 3lyl h THR 112 Ca 0.07 -2.41 -0.02 0.00 0.77 0.00 0.00 66.41 64.82 3lyl h THR 112 Cb 0.12 2.35 -0.00 0.00 -1.74 0.00 0.00 68.15 68.88 3lyl h THR 112 CO -0.01 0.72 -1.85 0.59 0.37 0.00 0.00 175.52 175.34 3lyl n ASN 113 N -3.75 0.88 -0.02 4.18 3.02 -0.25 -4.32 115.26 115.00 3lyl n ASN 113 Ca -0.05 0.00 -0.05 0.00 -0.03 0.00 0.00 54.58 54.44 3lyl n ASN 113 Cb 0.80 1.75 -0.02 0.00 -0.61 0.00 0.00 39.78 41.70 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 -2.16 1.34 0.09 3.41 7.94 -0.15 -4.65 117.00 122.81 3lyl n LEU 114 Ca -0.05 0.20 0.08 0.00 -1.11 0.00 0.00 56.01 55.14 3lyl n LEU 114 Cb 0.51 -0.48 0.55 0.00 0.53 0.00 0.00 43.42 44.53 3lyl n LEU 114 CO 0.38 -0.41 1.13 0.28 -1.11 0.00 0.00 177.39 177.66 3lyl h SER 115 N -0.41 0.23 -0.73 1.96 0.02 -1.28 -2.02 113.55 111.32 3lyl h SER 115 Ca -0.05 -0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.89 3lyl h SER 115 Cb 0.56 -0.05 -0.04 0.00 0.14 0.00 0.00 62.40 63.02 3lyl h SER 115 CO -0.03 0.16 0.43 0.77 -1.14 0.00 0.00 176.83 177.01 3lyl h SER 116 N 0.27 0.90 -0.28 3.07 4.64 -1.68 0.50 113.55 120.97 3lyl h SER 116 Ca 0.12 -0.06 0.01 0.00 -0.47 0.00 0.00 61.79 61.39 3lyl h SER 116 Cb 0.17 -0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 62.01 3lyl h SER 116 CO -0.02 0.71 0.17 0.40 -0.87 0.00 0.00 176.83 177.21 3lyl h ILE 117 N 1.03 1.05 0.04 0.95 1.08 -1.63 -2.91 117.51 117.12 3lyl h ILE 117 Ca 0.27 -0.12 0.01 0.00 -0.39 0.00 0.00 64.86 64.63 3lyl h ILE 117 Cb -0.01 0.67 -0.02 0.00 -3.07 0.00 0.00 36.82 34.39 3lyl h ILE 117 CO -0.05 0.06 -0.10 0.15 -0.69 0.00 0.00 178.15 177.53 3lyl h PHE 118 N 0.35 -0.25 0.00 1.37 3.57 -1.34 -0.50 116.94 120.14 3lyl h PHE 118 Ca 0.10 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.61 3lyl h PHE 118 Cb -0.02 0.11 0.00 0.00 2.79 0.00 0.00 35.95 38.82 3lyl h PHE 118 CO -0.07 -0.15 0.00 0.54 -2.23 0.00 0.00 178.31 176.40 3lyl n ARG 119 N -5.22 0.15 0.00 1.11 1.74 0.09 -0.70 116.66 113.83 3lyl n ARG 119 Ca -0.06 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.02 3lyl n ARG 119 Cb 0.15 -1.13 0.00 0.00 -1.02 0.00 0.00 32.46 30.46 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 0.51 0.00 -0.17 0.55 7.64 -0.20 -2.86 113.62 119.09 3lyl n SER 121 Ca 0.00 0.00 0.06 0.00 1.01 0.00 0.00 58.87 59.94 3lyl n SER 121 Cb 0.04 0.00 0.35 0.00 -1.01 0.00 0.00 64.21 63.59 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 0.74 0.00 1.43 3.64 -1.12 -1.21 116.57 120.05 3lyl h LYS 122 Ca 0.00 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.34 3lyl h LYS 122 Cb 0.00 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 31.65 3lyl h LYS 122 CO 0.00 0.49 -0.36 0.39 -2.27 0.00 0.00 179.45 177.70 3lyl n GLU 123 N -4.47 0.03 -0.02 1.90 -0.58 -1.13 -3.99 120.64 112.38 3lyl n GLU 123 Ca 0.10 0.01 0.04 0.00 -0.42 0.00 0.00 57.16 56.89 3lyl n GLU 123 Cb 0.20 -1.52 -0.10 0.00 -0.57 0.00 0.00 31.44 29.45 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 1.39 -0.44 0.00 3.04 -1.36 -3.01 116.25 115.87 3lyl h VAL 125 Ca -0.06 -1.87 -0.12 0.00 -1.01 0.00 0.00 66.70 63.64 3lyl h VAL 125 Cb 0.81 2.00 -0.02 0.00 -2.01 0.00 0.00 31.29 32.07 3lyl h VAL 125 CO 0.00 0.54 -0.19 0.03 -1.01 0.00 0.00 177.57 176.94 3lyl h ARG 126 N 0.02 0.86 -5.01 4.17 3.08 -1.85 -3.42 114.38 112.23 3lyl h ARG 126 Ca -0.00 -0.34 -0.50 0.00 0.07 0.00 0.00 59.98 59.21 3lyl h ARG 126 Cb 0.97 -0.04 0.13 0.00 0.08 0.00 0.00 29.97 31.10 3lyl h ARG 126 CO 0.07 0.97 1.21 0.41 -1.07 0.00 0.00 179.97 181.56 3lyl n GLY 127 N -0.25 0.41 4.09 0.04 0.00 -1.14 -4.68 105.19 103.67 3lyl n GLY 127 Ca 0.01 -0.79 0.00 0.00 0.00 0.00 0.00 46.02 45.24 3lyl n GLY 127 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3lyl n LYS 130 N 7.69 0.00 0.00 1.61 5.02 -1.26 -4.63 118.16 126.59 3lyl n LYS 130 Ca 0.43 0.00 0.15 0.00 -2.02 0.00 0.00 58.31 56.87 3lyl n LYS 130 Cb 0.41 -0.05 0.70 0.00 -0.02 0.00 0.00 35.03 36.07 3lyl n LYS 130 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3lyl n LYS 131 N 0.00 0.90 -3.86 1.97 5.02 -1.26 -4.92 118.16 116.01 3lyl n LYS 131 Ca 0.00 -0.27 -0.27 0.00 -2.02 0.00 0.00 58.31 55.75 3lyl n LYS 131 Cb 0.00 -1.49 0.02 0.00 -0.02 0.00 0.00 35.03 33.54 3lyl n LYS 131 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3lyl n ARG 132 N -0.82 -5.03 -3.64 1.97 1.74 -1.26 -4.97 116.66 104.65 3lyl n ARG 132 Ca 0.18 0.58 -0.07 0.00 -0.77 0.00 0.00 57.85 57.76 3lyl n ARG 132 Cb 0.24 -5.29 -0.07 0.00 -1.02 0.00 0.00 32.46 26.33 3lyl n ARG 132 CO 0.00 0.00 0.00 -0.46 -1.52 0.00 0.00 177.63 175.65 3lyl s TRP 133 N -3.48 -0.48 -0.12 -1.55 -0.00 -1.06 -4.46 118.94 107.80 3lyl s TRP 133 Ca 0.39 1.11 -0.33 0.00 -0.00 0.00 0.00 56.10 57.27 3lyl s TRP 133 Cb -0.20 0.37 0.13 0.00 -0.00 0.00 0.00 33.47 33.77 3lyl s TRP 133 CO 0.83 -0.23 1.25 0.20 -0.00 0.00 0.00 176.95 179.00 3lyl s GLY 134 N 0.47 -0.34 -0.04 5.86 0.00 -1.10 -4.90 107.32 107.26 3lyl s GLY 134 Ca 0.01 1.21 0.01 0.00 0.00 0.00 0.00 44.72 45.95 3lyl s GLY 134 CO -0.09 0.35 -0.03 0.50 0.00 0.00 0.00 173.10 173.83 3lyl s ARG 135 N -2.41 0.71 -0.17 2.90 1.81 -0.40 -2.45 118.95 118.94 3lyl s ARG 135 Ca 0.12 -0.07 0.01 0.00 -1.72 0.00 0.00 55.73 54.07 3lyl s ARG 135 Cb 0.02 -0.76 0.01 0.00 -0.45 0.00 0.00 34.95 33.77 3lyl s ARG 135 CO -0.04 -0.09 -0.18 0.42 -0.68 0.00 0.00 175.30 174.72 3lyl s ILE 136 N 0.94 2.24 -0.07 1.52 1.01 -0.09 -0.40 121.20 126.36 3lyl s ILE 136 Ca -0.11 -0.89 0.00 0.00 0.00 0.00 0.00 60.65 59.66 3lyl s ILE 136 Cb -0.14 -1.94 0.02 0.00 0.01 0.00 0.00 42.46 40.41 3lyl s ILE 136 CO -0.00 0.53 -0.06 -0.63 0.00 0.00 0.00 174.94 174.77 3lyl s ILE 137 N 1.17 0.78 -0.03 2.92 1.01 -0.13 -0.91 121.20 126.01 3lyl s ILE 137 Ca 0.02 -0.20 0.04 0.00 0.00 0.00 0.00 60.65 60.51 3lyl s ILE 137 Cb -0.14 -0.80 -0.03 0.00 0.01 0.00 0.00 42.46 41.51 3lyl s ILE 137 CO -0.09 0.30 -0.14 -0.44 0.00 0.00 0.00 174.94 174.57 3lyl s SER 138 N 1.28 4.03 -0.43 3.58 0.01 -0.53 -1.21 113.70 120.44 3lyl s SER 138 Ca -0.04 -0.23 -0.25 0.00 1.31 0.00 0.00 55.95 56.74 3lyl s SER 138 Cb -0.14 -0.83 0.02 0.00 0.21 0.00 0.00 66.02 65.29 3lyl s SER 138 CO -0.02 0.33 0.89 -0.63 0.41 0.00 0.00 173.24 174.21 3lyl s ILE 139 N -0.78 4.55 0.00 1.44 -1.09 -0.37 -0.88 121.20 124.07 3lyl s ILE 139 Ca 0.12 0.81 0.00 0.00 -2.23 0.00 0.00 60.65 59.35 3lyl s ILE 139 Cb -0.11 -4.37 0.00 0.00 -1.58 0.00 0.00 42.46 36.40 3lyl s ILE 139 CO 0.02 -0.71 0.00 0.61 -1.23 0.00 0.00 174.94 173.62 3lyl n GLY 140 N 4.79 1.24 3.60 6.18 0.00 0.12 -4.91 105.19 116.20 3lyl n GLY 140 Ca 0.05 -1.20 -0.10 0.00 0.00 0.00 0.00 46.02 44.77 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 -0.40 0.54 1.61 0.15 -1.26 -4.33 113.70 109.01 3lyl s SER 141 Ca 0.00 0.57 0.26 0.00 0.70 0.00 0.00 55.95 57.48 3lyl s SER 141 Cb 0.00 0.51 1.43 0.00 -1.71 0.00 0.00 66.02 66.25 3lyl s SER 141 CO 0.00 -0.28 2.00 1.62 1.20 0.00 0.00 173.24 177.78 3lyl h VAL 142 N 2.93 0.67 0.00 4.45 3.04 -1.35 -0.93 116.25 125.07 3lyl h VAL 142 Ca -0.22 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.47 3lyl h VAL 142 Cb 1.17 0.74 0.00 0.00 -2.01 0.00 0.00 31.29 31.18 3lyl h VAL 142 CO 0.24 0.00 0.00 -0.37 -1.01 0.00 0.00 177.57 176.43 3lyl h VAL 143 N 0.00 0.00 0.00 1.51 -1.51 -1.87 -0.67 116.25 113.71 3lyl h VAL 143 Ca 0.23 -0.50 0.00 0.00 -1.23 0.00 0.00 66.70 65.19 3lyl h VAL 143 Cb 0.96 1.48 0.00 0.00 -2.13 0.00 0.00 31.29 31.61 3lyl h VAL 143 CO -0.00 0.00 0.00 1.23 -1.23 0.00 0.00 177.57 177.57 3lyl h GLY 144 N 2.12 0.00 0.00 5.19 0.00 -1.41 -0.56 103.07 108.41 3lyl h GLY 144 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 47.33 47.13 3lyl h GLY 144 CO 0.00 0.00 -1.75 1.44 0.00 0.00 0.00 176.54 176.23 3lyl n SER 145 N -2.96 2.80 0.01 0.19 7.64 -0.61 -4.10 113.62 116.58 3lyl n SER 145 Ca -0.00 -0.05 0.00 0.00 1.01 0.00 0.00 58.87 59.83 3lyl n SER 145 Cb 0.22 0.07 -0.10 0.00 -1.01 0.00 0.00 64.21 63.39 3lyl n SER 145 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3lyl n ALA 146 N -2.74 2.01 0.00 -0.43 0.00 -0.36 -5.09 120.51 113.91 3lyl n ALA 146 Ca -0.22 -0.65 0.00 0.00 0.00 0.00 0.00 53.44 52.57 3lyl n ALA 146 Cb 0.78 -0.81 0.00 0.00 0.00 0.00 0.00 19.45 19.42 3lyl n ALA 146 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3lyl n GLY 147 N 1.42 -1.78 3.64 0.00 0.00 -0.22 -5.03 105.19 103.23 3lyl n GLY 147 Ca -0.12 -1.49 -0.10 0.00 0.00 0.00 0.00 46.02 44.32 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 -3.02 -0.87 0.61 1.61 2.47 -1.26 -4.81 114.94 109.67 3lyl s ASN 148 Ca 0.00 1.48 -0.17 0.00 0.42 0.00 0.00 52.86 54.59 3lyl s ASN 148 Cb 0.00 1.41 -0.02 0.00 -1.45 0.00 0.00 41.25 41.19 3lyl s ASN 148 CO 0.00 -0.24 1.12 -2.16 -3.72 0.00 0.00 177.10 172.10 3lyl s PRO 149 N 1.16 3.01 0.00 0.43 0.04 -1.26 -2.51 135.00 135.87 3lyl s PRO 149 Ca -0.06 1.51 0.00 0.00 0.04 0.00 0.00 61.00 62.48 3lyl s PRO 149 Cb -0.05 -1.97 0.00 0.00 0.04 0.00 0.00 34.50 32.52 3lyl s PRO 149 CO -0.12 -1.10 0.00 0.41 0.04 0.00 0.00 177.00 176.23 3lyl n GLY 150 N -0.18 1.86 2.46 0.56 0.00 -1.26 -4.87 105.19 103.76 3lyl n GLY 150 Ca 0.11 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.01 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 -2.00 2.59 -0.16 1.61 6.02 -1.05 -1.59 117.38 122.80 3lyl n GLN 151 Ca 0.00 -3.82 0.08 0.00 -0.01 0.00 0.00 57.00 53.25 3lyl n GLN 151 Cb 0.00 -1.91 0.39 0.00 1.02 0.00 0.00 30.24 29.74 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 3.90 0.98 -0.04 5.09 1.35 -1.82 0.20 112.91 122.57 3lyl h THR 152 Ca 0.10 -0.23 -0.10 0.00 -0.55 0.00 0.00 66.41 65.64 3lyl h THR 152 Cb 1.37 0.26 0.01 0.00 -1.73 0.00 0.00 68.15 68.05 3lyl h THR 152 CO 0.47 0.12 -0.35 -0.55 -0.25 0.00 0.00 175.52 174.96 3lyl h ASN 153 N 0.66 0.37 -0.23 5.36 -1.07 -1.92 -1.92 115.58 116.83 3lyl h ASN 153 Ca 0.31 -0.70 -0.02 0.00 0.07 0.00 0.00 56.30 55.96 3lyl h ASN 153 Cb 0.35 -0.11 -0.01 0.00 -2.07 0.00 0.00 38.32 36.48 3lyl h ASN 153 CO -0.10 1.02 0.06 0.22 0.07 0.00 0.00 177.43 178.69 3lyl h TYR 154 N -0.24 0.38 -0.81 4.14 3.20 -1.79 -1.04 116.97 120.80 3lyl h TYR 154 Ca -0.03 -0.04 -0.00 0.00 3.14 0.00 0.00 58.73 61.79 3lyl h TYR 154 Cb 1.03 -0.11 -0.04 0.00 1.54 0.00 0.00 36.73 39.16 3lyl h TYR 154 CO 0.14 0.45 0.50 0.00 -1.64 0.00 0.00 178.16 177.61 3lyl h ALA 156 N 1.27 0.25 -0.36 0.00 0.00 -1.16 -0.43 119.26 118.82 3lyl h ALA 156 Ca 0.29 -0.08 0.03 0.00 0.00 0.00 0.00 54.91 55.16 3lyl h ALA 156 Cb -0.05 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 3lyl h ALA 156 CO -0.06 -0.19 0.16 0.00 0.00 0.00 0.00 179.25 179.16 3lyl h ALA 157 N 0.97 0.44 -0.35 0.00 0.00 -0.99 -0.30 119.26 119.02 3lyl h ALA 157 Ca 0.07 0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.85 3lyl h ALA 157 Cb 0.10 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3lyl h ALA 157 CO -0.01 -0.21 -0.36 0.87 0.00 0.00 0.00 179.25 179.54 3lyl h LYS 158 N 0.34 0.82 -0.57 0.00 1.79 -0.84 -0.60 116.57 117.50 3lyl h LYS 158 Ca 0.16 -0.41 -0.05 0.00 -2.18 0.00 0.00 60.65 58.16 3lyl h LYS 158 Cb 0.09 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.72 3lyl h LYS 158 CO -0.12 1.04 0.15 0.00 -1.08 0.00 0.00 179.45 179.44 3lyl h ALA 159 N 0.91 0.76 -0.69 3.86 0.00 -1.03 -2.90 119.26 120.17 3lyl h ALA 159 Ca 0.06 -0.22 0.03 0.00 0.00 0.00 0.00 54.91 54.79 3lyl h ALA 159 Cb 0.92 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.45 3lyl h ALA 159 CO 0.08 0.45 0.45 0.78 0.00 0.00 0.00 179.25 181.02 3lyl h GLY 160 N 0.82 0.94 0.78 0.00 0.00 -0.40 -2.29 103.07 102.92 3lyl h GLY 160 Ca 0.18 -0.33 0.04 0.00 0.00 0.00 0.00 47.33 47.23 3lyl h GLY 160 CO 0.00 0.28 0.40 -2.08 0.00 0.00 0.00 176.54 175.14 3lyl h VAL 161 N 0.83 1.03 -0.18 4.60 2.07 -0.92 0.68 116.25 124.36 3lyl h VAL 161 Ca 0.27 -0.26 -0.00 0.00 0.82 0.00 0.00 66.70 67.53 3lyl h VAL 161 Cb 0.07 0.21 -0.01 0.00 -1.52 0.00 0.00 31.29 30.04 3lyl h VAL 161 CO -0.08 0.14 0.10 0.40 0.02 0.00 0.00 177.57 178.15 3lyl h ILE 162 N 0.75 1.10 -0.43 4.57 2.04 -1.38 -0.99 117.51 123.17 3lyl h ILE 162 Ca 0.28 -0.26 0.05 0.00 1.00 0.00 0.00 64.86 65.93 3lyl h ILE 162 Cb 0.10 0.95 -0.04 0.00 -0.74 0.00 0.00 36.82 37.09 3lyl h ILE 162 CO -0.14 0.09 0.18 1.23 0.00 0.00 0.00 178.15 179.51 3lyl h GLY 163 N 0.19 0.58 0.64 5.37 0.00 -0.99 -0.45 103.07 108.40 3lyl h GLY 163 Ca 0.06 -0.11 0.06 0.00 0.00 0.00 0.00 47.33 47.34 3lyl h GLY 163 CO -0.01 0.05 0.26 -2.75 0.00 0.00 0.00 176.54 174.09 3lyl h PHE 164 N 0.36 0.47 -0.46 5.60 3.04 -0.74 -2.48 116.94 122.73 3lyl h PHE 164 Ca 0.20 0.02 -0.14 0.00 3.98 0.00 0.00 57.97 62.03 3lyl h PHE 164 Cb 0.16 -0.13 -0.01 0.00 2.56 0.00 0.00 35.95 38.53 3lyl h PHE 164 CO -0.13 0.21 -0.26 0.77 -2.02 0.00 0.00 178.31 176.87 3lyl h SER 165 N 0.49 1.03 -0.62 0.41 0.02 -0.45 -0.91 113.55 113.53 3lyl h SER 165 Ca 0.25 -0.41 -0.06 0.00 -0.84 0.00 0.00 61.79 60.73 3lyl h SER 165 Cb 0.20 -0.29 -0.03 0.00 0.14 0.00 0.00 62.40 62.43 3lyl h SER 165 CO -0.20 1.22 0.15 0.11 -1.14 0.00 0.00 176.83 176.98 3lyl h LYS 166 N 0.84 0.98 -0.28 3.45 1.57 -1.04 -1.25 116.57 120.85 3lyl h LYS 166 Ca 0.10 -0.23 -0.07 0.00 -1.87 0.00 0.00 60.65 58.57 3lyl h LYS 166 Cb 0.85 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 33.02 3lyl h LYS 166 CO 0.08 0.89 -0.12 1.03 -0.57 0.00 0.00 179.45 180.76 3lyl h SER 167 N 0.90 0.59 -0.43 0.86 0.87 -1.29 -3.15 113.55 111.89 3lyl h SER 167 Ca 0.19 -0.40 -0.10 0.00 -1.23 0.00 0.00 61.79 60.26 3lyl h SER 167 Cb 0.35 -0.16 -0.02 0.00 -0.44 0.00 0.00 62.40 62.13 3lyl h SER 167 CO 0.00 0.85 -0.09 0.25 -0.53 0.00 0.00 176.83 177.31 3lyl h LEU 168 N 0.32 0.87 -0.86 2.23 5.85 -1.12 -2.86 115.31 119.74 3lyl h LEU 168 Ca 0.06 -0.27 0.17 0.00 0.84 0.00 0.00 57.88 58.68 3lyl h LEU 168 Cb 0.62 -0.24 -0.10 0.00 0.37 0.00 0.00 40.66 41.32 3lyl h LEU 168 CO 0.04 0.99 0.42 0.00 -0.34 0.00 0.00 178.44 179.54 3lyl h ALA 169 N 1.09 1.31 -0.89 1.25 0.00 -1.19 0.35 119.26 121.19 3lyl h ALA 169 Ca 0.13 0.11 0.02 0.00 0.00 0.00 0.00 54.91 55.17 3lyl h ALA 169 Cb 0.61 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.38 3lyl h ALA 169 CO 0.04 -0.17 0.58 1.88 0.00 0.00 0.00 179.25 181.58 3lyl h TYR 170 N 0.55 1.10 -0.13 0.00 0.05 -1.50 -2.49 116.97 114.55 3lyl h TYR 170 Ca 0.49 0.03 -0.13 0.00 0.05 0.00 0.00 58.73 59.16 3lyl h TYR 170 Cb 0.77 -0.37 -0.01 0.00 1.01 0.00 0.00 36.73 38.13 3lyl h TYR 170 CO -0.11 0.67 -0.49 0.93 -1.05 0.00 0.00 178.16 178.11 3lyl h GLU 171 N 1.17 0.35 -0.01 4.88 5.08 -0.30 -3.32 114.58 122.42 3lyl h GLU 171 Ca 0.34 -0.20 0.00 0.00 -1.00 0.00 0.00 59.36 58.50 3lyl h GLU 171 Cb -0.08 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.18 3lyl h GLU 171 CO -0.09 0.77 -0.47 1.33 -1.00 0.00 0.00 179.01 179.55 3lyl n VAL 172 N -3.97 0.00 -0.34 3.13 0.24 -0.56 -4.63 118.33 112.20 3lyl n VAL 172 Ca -0.02 -0.27 0.10 0.00 -2.04 0.00 0.00 64.34 62.11 3lyl n VAL 172 Cb 0.55 1.13 0.27 0.00 -1.47 0.00 0.00 33.84 34.32 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 2.58 1.54 0.00 2.33 0.00 -1.55 -1.00 119.26 123.16 3lyl h ALA 173 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3lyl h ALA 173 Cb 0.48 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.16 3lyl h ALA 173 CO 0.00 0.03 0.00 -1.13 0.00 0.00 0.00 179.25 178.15 3lyl n SER 174 N -4.74 0.00 -0.43 0.00 3.41 -1.26 -1.70 113.62 108.90 3lyl n SER 174 Ca 0.21 -0.00 0.09 0.00 -0.26 0.00 0.00 58.87 58.91 3lyl n SER 174 Cb 0.47 -0.22 0.19 0.00 -0.26 0.00 0.00 64.21 64.39 3lyl n SER 174 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3lyl n ARG 175 N -1.22 2.07 -3.32 4.33 5.12 -0.38 -4.98 116.66 118.28 3lyl n ARG 175 Ca 0.06 -2.65 -0.23 0.00 -1.93 0.00 0.00 57.85 53.10 3lyl n ARG 175 Cb 0.08 -1.63 0.05 0.00 -1.16 0.00 0.00 32.46 29.81 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 -0.97 -6.17 -4.42 0.55 5.03 -0.69 -2.56 115.26 106.03 3lyl n ASN 176 Ca 0.18 -0.42 -0.34 0.00 0.87 0.00 0.00 54.58 54.87 3lyl n ASN 176 Cb 0.73 -4.92 -0.13 0.00 -1.02 0.00 0.00 39.78 34.44 3lyl n ASN 176 CO 0.00 0.00 0.00 -0.63 -1.83 0.00 0.00 177.26 174.80 3lyl s ILE 177 N -3.24 3.60 0.06 2.41 1.01 -1.23 -2.70 121.20 121.12 3lyl s ILE 177 Ca 0.45 -0.45 0.02 0.00 0.00 0.00 0.00 60.65 60.66 3lyl s ILE 177 Cb -0.20 -2.59 -0.04 0.00 0.01 0.00 0.00 42.46 39.65 3lyl s ILE 177 CO 0.55 0.47 0.11 0.42 0.00 0.00 0.00 174.94 176.50 3lyl s THR 178 N 0.71 4.78 -0.09 2.92 -4.23 -1.03 -4.04 115.64 114.66 3lyl s THR 178 Ca -0.03 -0.62 -0.02 0.00 -1.18 0.00 0.00 61.69 59.84 3lyl s THR 178 Cb -0.15 -3.30 0.04 0.00 1.34 0.00 0.00 72.50 70.43 3lyl s THR 178 CO 0.02 0.16 0.04 -0.69 -0.54 0.00 0.00 174.62 173.61 3lyl s VAL 179 N -1.39 0.17 0.13 2.29 1.01 -1.26 -0.91 120.40 120.44 3lyl s VAL 179 Ca 0.30 0.09 -0.05 0.00 0.00 0.00 0.00 61.98 62.33 3lyl s VAL 179 Cb -0.12 -0.48 -0.02 0.00 0.00 0.00 0.00 36.38 35.75 3lyl s VAL 179 CO 0.22 0.10 0.15 0.20 0.00 0.00 0.00 175.10 175.77 3lyl s ASN 180 N 2.05 0.21 -0.03 3.32 0.01 -0.08 0.22 114.94 120.63 3lyl s ASN 180 Ca 0.04 -1.02 0.05 0.00 -0.71 0.00 0.00 52.86 51.22 3lyl s ASN 180 Cb -0.13 0.34 -0.01 0.00 0.41 0.00 0.00 41.25 41.86 3lyl s ASN 180 CO -0.05 -0.78 -0.17 -0.69 -1.51 0.00 0.00 177.10 173.89 3lyl s VAL 181 N -3.99 1.42 -0.25 1.60 1.01 -0.01 -1.45 120.40 118.72 3lyl s VAL 181 Ca 0.18 -0.73 -0.06 0.00 0.00 0.00 0.00 61.98 61.38 3lyl s VAL 181 Cb 0.06 -1.21 -0.01 0.00 0.00 0.00 0.00 36.38 35.22 3lyl s VAL 181 CO -0.01 0.41 0.03 -0.69 0.00 0.00 0.00 175.10 174.83 3lyl s VAL 182 N -0.08 3.80 -0.41 2.92 1.01 -0.05 -0.48 120.40 127.11 3lyl s VAL 182 Ca -0.01 -0.48 -0.08 0.00 0.00 0.00 0.00 61.98 61.42 3lyl s VAL 182 Cb -0.10 -2.83 0.08 0.00 0.00 0.00 0.00 36.38 33.53 3lyl s VAL 182 CO 0.01 0.29 0.23 0.00 0.00 0.00 0.00 175.10 175.63 3lyl s ALA 183 N 1.52 3.23 0.42 5.51 0.00 -0.38 0.11 121.76 132.17 3lyl s ALA 183 Ca 0.05 -2.17 -0.23 0.00 0.00 0.00 0.00 51.96 49.61 3lyl s ALA 183 Cb -0.15 -2.56 -0.08 0.00 0.00 0.00 0.00 23.12 20.32 3lyl s ALA 183 CO 0.00 -1.64 1.09 -2.14 0.00 0.00 0.00 175.76 173.08 3lyl s PRO 184 N 1.37 4.01 0.00 0.00 0.02 -1.26 -1.33 135.00 137.81 3lyl s PRO 184 Ca 0.03 1.59 0.00 0.00 0.02 0.00 0.00 61.00 62.64 3lyl s PRO 184 Cb -0.23 -2.47 0.00 0.00 0.02 0.00 0.00 34.50 31.82 3lyl s PRO 184 CO 0.01 -0.30 0.00 0.41 -0.33 0.00 0.00 177.00 176.79 3lyl n GLY 185 N 0.34 1.00 3.66 0.52 0.00 -0.62 -1.09 105.19 109.00 3lyl n GLY 185 Ca 0.06 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 44.96 3lyl n GLY 185 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3lyl s PHE 186 N 1.89 3.39 -0.00 1.61 0.08 -1.26 -4.85 117.98 118.83 3lyl s PHE 186 Ca 0.00 1.20 0.05 0.00 0.12 0.00 0.00 56.93 58.30 3lyl s PHE 186 Cb 0.00 -3.01 -0.01 0.00 -0.57 0.00 0.00 43.02 39.43 3lyl s PHE 186 CO 0.00 -0.28 -0.15 0.42 -0.10 0.00 0.00 175.22 175.11 3lyl s ILE 187 N 2.33 1.15 0.38 0.64 -1.09 -1.26 -1.31 121.20 122.04 3lyl s ILE 187 Ca 0.37 -0.69 -0.28 0.00 -2.23 0.00 0.00 60.65 57.82 3lyl s ILE 187 Cb -0.16 -0.97 -0.11 0.00 -1.58 0.00 0.00 42.46 39.64 3lyl s ILE 187 CO 0.11 0.27 1.48 0.00 -1.23 0.00 0.00 174.94 175.58 3lyl n ALA 188 N 2.58 2.35 -0.41 9.38 0.00 0.79 -4.91 120.51 130.30 3lyl n ALA 188 Ca -0.15 0.34 0.00 0.00 0.00 0.00 0.00 53.44 53.63 3lyl n ALA 188 Cb 0.55 -2.42 0.00 0.00 0.00 0.00 0.00 19.45 17.58 3lyl n ALA 188 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 3lyl n THR 189 N 0.39 0.00 0.00 0.00 5.66 -1.26 -4.31 114.28 114.76 3lyl n THR 189 Ca 0.01 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.01 3lyl n THR 189 Cb 0.39 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.17 3lyl n THR 189 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 175.07 171.35 3lyl n ASP 197 N 0.00 0.00 -3.05 1.09 2.03 -1.26 -5.17 116.55 110.19 3lyl n ASP 197 Ca 0.00 0.00 0.03 0.00 0.52 0.00 0.00 54.79 55.34 3lyl n ASP 197 Cb 0.06 0.00 -0.00 0.00 -0.72 0.00 0.00 41.12 40.46 3lyl n ASP 197 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 3lyl s GLU 198 N -0.22 0.39 0.00 -0.67 -1.05 -1.26 -3.26 118.70 112.64 3lyl s GLU 198 Ca 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 54.97 54.88 3lyl s GLU 198 Cb 0.00 0.09 0.00 0.00 -0.44 0.00 0.00 34.13 33.78 3lyl s GLU 198 CO 0.00 -0.63 0.00 1.04 0.95 0.00 0.00 175.26 176.62 3lyl n GLN 199 N 4.56 0.00 -0.13 -4.83 6.02 -1.26 -4.61 117.38 117.13 3lyl n GLN 199 Ca 0.08 0.00 -0.10 0.00 -0.01 0.00 0.00 57.00 56.97 3lyl n GLN 199 Cb 0.59 0.00 -0.02 0.00 1.02 0.00 0.00 30.24 31.83 3lyl n GLN 199 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 177.06 176.92 3lyl h LYS 200 N 0.00 0.62 -0.41 -1.09 1.57 -1.98 -0.53 116.57 114.75 3lyl h LYS 200 Ca 0.00 -0.17 0.06 0.00 -1.87 0.00 0.00 60.65 58.67 3lyl h LYS 200 Cb 0.00 -0.07 -0.05 0.00 0.08 0.00 0.00 32.23 32.18 3lyl h LYS 200 CO 0.00 0.69 0.09 0.77 -0.57 0.00 0.00 179.45 180.42 3lyl h SER 201 N 0.46 0.02 -0.06 0.86 0.02 -1.87 -1.83 113.55 111.14 3lyl h SER 201 Ca 0.11 0.07 -0.02 0.00 -0.84 0.00 0.00 61.79 61.11 3lyl h SER 201 Cb 0.37 0.09 -0.00 0.00 0.14 0.00 0.00 62.40 63.00 3lyl h SER 201 CO 0.01 0.04 -0.04 0.15 -1.14 0.00 0.00 176.83 175.85 3lyl h PHE 202 N 0.22 0.17 -0.72 3.45 3.57 -1.86 -3.03 116.94 118.73 3lyl h PHE 202 Ca 0.20 -0.04 0.16 0.00 3.53 0.00 0.00 57.97 61.81 3lyl h PHE 202 Cb 0.24 -0.04 -0.13 0.00 2.79 0.00 0.00 35.95 38.81 3lyl h PHE 202 CO -0.20 0.54 -0.08 0.82 -2.23 0.00 0.00 178.31 177.16 3lyl h ILE 203 N -0.26 0.33 0.00 1.41 1.08 -1.03 -0.78 117.51 118.26 3lyl h ILE 203 Ca 0.01 -0.02 0.00 0.00 -0.39 0.00 0.00 64.86 64.46 3lyl h ILE 203 Cb 0.50 0.27 0.00 0.00 -3.07 0.00 0.00 36.82 34.52 3lyl h ILE 203 CO 0.01 0.01 0.00 0.00 -0.69 0.00 0.00 178.15 177.48 3lyl n ALA 204 N -3.04 1.93 0.65 1.87 0.00 -0.70 -1.71 120.51 119.53 3lyl n ALA 204 Ca 0.11 -0.08 0.13 0.00 0.00 0.00 0.00 53.44 53.61 3lyl n ALA 204 Cb 0.42 -1.30 0.40 0.00 0.00 0.00 0.00 19.45 18.98 3lyl n ALA 204 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3lyl n THR 205 N -1.36 0.53 1.15 0.00 -2.24 -0.30 -2.88 114.28 109.19 3lyl n THR 205 Ca 0.07 -0.26 0.12 0.00 -2.27 0.00 0.00 64.05 61.71 3lyl n THR 205 Cb 0.17 -0.54 0.35 0.00 -2.10 0.00 0.00 70.33 68.20 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 -2.19 1.95 -4.03 -0.78 5.02 -0.69 -4.82 118.16 112.62 3lyl n LYS 206 Ca 0.06 -1.40 -0.34 0.00 -2.02 0.00 0.00 58.31 54.61 3lyl n LYS 206 Cb 0.42 -1.46 -0.15 0.00 -0.02 0.00 0.00 35.03 33.83 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 -1.88 2.54 0.21 -0.18 1.01 -1.14 -4.96 121.20 116.80 3lyl s ILE 207 Ca 0.34 -0.98 -0.17 0.00 0.00 0.00 0.00 60.65 59.85 3lyl s ILE 207 Cb 0.20 -2.21 0.21 0.00 0.01 0.00 0.00 42.46 40.68 3lyl s ILE 207 CO 0.31 0.35 1.59 -0.65 0.00 0.00 0.00 174.94 176.53 3lyl h PRO 208 N 7.97 -0.08 0.00 2.79 0.11 -1.81 0.36 132.00 141.35 3lyl h PRO 208 Ca -0.38 0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.74 3lyl h PRO 208 Cb 1.12 0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.25 3lyl h PRO 208 CO 0.59 -0.05 0.00 0.66 -0.21 0.00 0.00 178.00 178.99 3lyl h SER 209 N -0.08 0.00 -0.01 -2.05 4.64 -1.86 -3.46 113.55 110.74 3lyl h SER 209 Ca 0.30 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.61 3lyl h SER 209 Cb 0.56 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.64 3lyl h SER 209 CO -0.75 0.00 -0.01 0.61 -0.87 0.00 0.00 176.83 175.81 3lyl n GLY 210 N -0.87 0.47 3.09 -0.77 0.00 0.13 -5.01 105.19 102.23 3lyl n GLY 210 Ca -0.01 -0.30 -0.09 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.67 0.54 0.21 1.61 -1.52 -1.26 -4.86 119.66 113.72 3lyl s GLN 211 Ca 0.00 -0.74 -0.25 0.00 -1.95 0.00 0.00 55.36 52.42 3lyl s GLN 211 Cb 0.00 0.21 -0.08 0.00 -0.22 0.00 0.00 33.01 32.91 3lyl s GLN 211 CO 0.00 -0.13 0.82 -1.50 -0.25 0.00 0.00 175.29 174.23 3lyl s ILE 212 N -2.46 4.33 0.93 1.08 2.07 -1.26 -4.94 121.20 120.95 3lyl s ILE 212 Ca -0.06 1.70 -0.16 0.00 -1.41 0.00 0.00 60.65 60.72 3lyl s ILE 212 Cb -0.02 -4.09 0.22 0.00 0.13 0.00 0.00 42.46 38.70 3lyl s ILE 212 CO -0.04 0.40 1.05 0.61 -1.91 0.00 0.00 174.94 175.05 3lyl n GLY 213 N 1.24 -2.00 3.30 1.50 0.00 -0.42 -4.77 105.19 104.04 3lyl n GLY 213 Ca -0.03 -1.61 -0.17 0.00 0.00 0.00 0.00 46.02 44.21 3lyl n GLY 213 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3lyl s GLU 214 N -5.33 1.19 0.34 1.61 -1.05 -1.26 -0.15 118.70 114.06 3lyl s GLU 214 Ca 0.63 -1.50 0.11 0.00 -0.15 0.00 0.00 54.97 54.06 3lyl s GLU 214 Cb -0.03 -0.90 0.91 0.00 -0.44 0.00 0.00 34.13 33.66 3lyl s GLU 214 CO 0.46 0.14 1.76 -1.35 0.95 0.00 0.00 175.26 177.22 3lyl h PRO 215 N 2.74 0.57 -0.15 -4.83 0.11 -1.92 0.92 132.00 129.43 3lyl h PRO 215 Ca -0.38 -0.03 0.04 0.00 0.11 0.00 0.00 66.00 65.74 3lyl h PRO 215 Cb 1.21 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 3lyl h PRO 215 CO 0.62 0.37 0.12 0.87 -0.21 0.00 0.00 178.00 179.77 3lyl h LYS 216 N 0.58 0.00 -0.76 1.05 1.57 -1.94 -0.71 116.57 116.36 3lyl h LYS 216 Ca 0.60 0.00 0.04 0.00 -1.87 0.00 0.00 60.65 59.42 3lyl h LYS 216 Cb 1.19 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.45 3lyl h LYS 216 CO -0.38 0.00 0.48 -0.44 -0.57 0.00 0.00 179.45 178.53 3lyl h ASP 217 N 0.00 0.78 0.00 0.86 3.32 -1.22 -1.24 116.42 118.92 3lyl h ASP 217 Ca 0.07 0.00 -0.22 0.00 0.02 0.00 0.00 57.03 56.90 3lyl h ASP 217 Cb 0.32 -0.16 0.02 0.00 0.22 0.00 0.00 39.33 39.72 3lyl h ASP 217 CO -0.00 0.53 -0.87 0.40 -1.72 0.00 0.00 179.24 177.57 3lyl h ILE 218 N 0.92 1.34 -0.78 0.35 1.08 -1.25 -3.17 117.51 115.99 3lyl h ILE 218 Ca 0.31 -2.19 0.04 0.00 -0.39 0.00 0.00 64.86 62.64 3lyl h ILE 218 Cb 0.05 2.48 -0.05 0.00 -3.07 0.00 0.00 36.82 36.23 3lyl h ILE 218 CO -0.12 0.66 0.49 0.00 -0.69 0.00 0.00 178.15 178.48 3lyl h ALA 219 N 0.36 1.04 -0.45 1.87 0.00 -1.14 -0.99 119.26 119.95 3lyl h ALA 219 Ca -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.69 3lyl h ALA 219 Cb 1.55 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 19.09 3lyl h ALA 219 CO 0.17 0.26 -0.08 0.00 0.00 0.00 0.00 179.25 179.60 3lyl h ALA 220 N 1.35 1.02 -0.25 0.00 0.00 -1.30 0.11 119.26 120.18 3lyl h ALA 220 Ca 0.33 -0.30 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 3lyl h ALA 220 Cb 0.08 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 3lyl h ALA 220 CO -0.14 0.60 -0.18 0.00 0.00 0.00 0.00 179.25 179.53 3lyl h ALA 221 N 1.19 0.36 -0.38 0.00 0.00 -1.47 -1.16 119.26 117.80 3lyl h ALA 221 Ca 0.13 -0.34 0.01 0.00 0.00 0.00 0.00 54.91 54.71 3lyl h ALA 221 Cb 0.55 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 3lyl h ALA 221 CO 0.03 0.28 0.23 0.28 0.00 0.00 0.00 179.25 180.07 3lyl h VAL 222 N 0.28 1.06 -0.30 0.00 2.07 -0.88 -1.22 116.25 117.27 3lyl h VAL 222 Ca 0.05 -0.16 -0.07 0.00 0.82 0.00 0.00 66.70 67.34 3lyl h VAL 222 Cb 0.71 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 31.01 3lyl h VAL 222 CO 0.05 0.09 -0.11 0.00 0.02 0.00 0.00 177.57 177.61 3lyl h ALA 223 N 1.16 1.26 0.09 1.67 0.00 -0.79 -1.14 119.26 121.50 3lyl h ALA 223 Ca 0.14 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.79 3lyl h ALA 223 Cb -0.02 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.64 3lyl h ALA 223 CO -0.06 0.49 -0.04 0.35 0.00 0.00 0.00 179.25 179.99 3lyl h PHE 224 N 0.46 -0.11 0.00 0.00 3.57 -0.90 -2.62 116.94 117.35 3lyl h PHE 224 Ca 0.09 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 3lyl h PHE 224 Cb 0.47 0.04 -0.00 0.00 2.79 0.00 0.00 35.95 39.25 3lyl h PHE 224 CO 0.02 0.14 -0.03 -0.07 -2.23 0.00 0.00 178.31 176.14 3lyl h LEU 225 N -0.35 0.00 0.00 0.59 3.38 -0.92 -2.09 115.31 115.92 3lyl h LEU 225 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 3lyl h LEU 225 Cb 0.30 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.05 3lyl h LEU 225 CO 0.02 0.03 -0.31 0.00 0.09 0.00 0.00 178.44 178.26 3lyl n ALA 226 N -2.41 2.75 -1.84 1.53 0.00 -0.46 -4.72 120.51 115.36 3lyl n ALA 226 Ca -0.03 -0.18 -0.31 0.00 0.00 0.00 0.00 53.44 52.92 3lyl n ALA 226 Cb 0.11 -1.30 0.01 0.00 0.00 0.00 0.00 19.45 18.27 3lyl n ALA 226 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3lyl s SER 227 N -3.83 6.21 0.58 0.00 1.04 -0.79 -4.94 113.70 111.97 3lyl s SER 227 Ca 0.10 1.47 0.34 0.00 0.48 0.00 0.00 55.95 58.34 3lyl s SER 227 Cb 0.15 -2.48 1.77 0.00 0.10 0.00 0.00 66.02 65.56 3lyl s SER 227 CO 0.65 -0.88 2.16 -0.08 0.98 0.00 0.00 173.24 176.07 3lyl h GLU 228 N -0.15 0.00 -0.00 4.02 4.57 -1.89 -2.09 114.58 119.04 3lyl h GLU 228 Ca -0.44 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.74 3lyl h GLU 228 Cb 1.19 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.78 3lyl h GLU 228 CO 0.61 0.05 -0.03 -0.85 -1.18 0.00 0.00 179.01 177.61 3lyl n GLU 229 N -3.38 0.52 -0.93 1.92 0.28 -1.26 -2.63 120.64 115.16 3lyl n GLU 229 Ca -0.02 -0.05 -0.04 0.00 -0.16 0.00 0.00 57.16 56.89 3lyl n GLU 229 Cb 0.19 -1.50 0.29 0.00 1.43 0.00 0.00 31.44 31.84 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 -1.19 4.37 0.32 -1.84 0.00 -0.78 -4.67 120.51 116.71 3lyl n ALA 230 Ca 0.15 -2.45 0.20 0.00 0.00 0.00 0.00 53.44 51.34 3lyl n ALA 230 Cb 0.24 -1.12 1.04 0.00 0.00 0.00 0.00 19.45 19.61 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 2.33 0.00 -0.68 0.00 2.10 -1.66 -1.18 116.57 117.48 3lyl h LYS 231 Ca 0.24 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.89 3lyl h LYS 231 Cb 2.16 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.49 3lyl h LYS 231 CO 0.64 0.01 0.00 0.98 -2.00 0.00 0.00 179.45 179.08 3lyl n TYR 232 N -3.16 1.07 -3.72 0.07 9.36 -1.26 -4.82 117.16 114.70 3lyl n TYR 232 Ca -0.02 -0.49 -0.38 0.00 3.32 0.00 0.00 57.90 60.33 3lyl n TYR 232 Cb 0.14 -0.07 -0.12 0.00 -0.63 0.00 0.00 39.34 38.66 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 -1.32 4.07 -0.09 2.97 1.01 -0.45 -5.08 121.20 122.31 3lyl s ILE 233 Ca 0.47 -0.86 -0.14 0.00 0.00 0.00 0.00 60.65 60.12 3lyl s ILE 233 Cb 0.26 -3.20 0.03 0.00 0.01 0.00 0.00 42.46 39.56 3lyl s ILE 233 CO 0.29 -0.07 0.36 0.28 0.00 0.00 0.00 174.94 175.80 3lyl s THR 234 N 1.48 0.02 -0.08 2.92 -1.32 -1.26 -4.61 115.64 112.80 3lyl s THR 234 Ca 0.01 -0.17 0.00 0.00 -1.21 0.00 0.00 61.69 60.32 3lyl s THR 234 Cb -0.18 -0.57 0.00 0.00 -1.51 0.00 0.00 72.50 70.24 3lyl s THR 234 CO 0.04 -0.09 0.00 0.61 -2.21 0.00 0.00 174.62 172.96 3lyl n GLY 235 N 2.25 0.46 3.82 6.08 0.00 0.13 -4.94 105.19 112.99 3lyl n GLY 235 Ca -0.16 -0.83 -0.23 0.00 0.00 0.00 0.00 46.02 44.80 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 -1.66 2.93 -0.18 1.61 -1.52 -1.25 -4.71 119.66 114.86 3lyl s GLN 236 Ca 0.00 -1.01 0.00 0.00 -1.95 0.00 0.00 55.36 52.40 3lyl s GLN 236 Cb 0.00 -2.58 0.02 0.00 -0.22 0.00 0.00 33.01 30.22 3lyl s GLN 236 CO 0.00 0.42 -0.18 0.99 -0.25 0.00 0.00 175.29 176.27 3lyl s THR 237 N -2.05 2.26 -0.35 -0.19 2.01 -1.26 -0.83 115.64 115.23 3lyl s THR 237 Ca 0.32 -0.87 -0.08 0.00 0.31 0.00 0.00 61.69 61.37 3lyl s THR 237 Cb -0.08 -1.96 0.03 0.00 0.01 0.00 0.00 72.50 70.50 3lyl s THR 237 CO 0.25 0.52 0.14 -0.22 -0.69 0.00 0.00 174.62 174.62 3lyl s LEU 238 N 1.30 4.43 -0.15 4.42 2.96 0.37 -4.97 118.68 127.04 3lyl s LEU 238 Ca 0.05 -1.02 -0.23 0.00 -0.22 0.00 0.00 54.13 52.70 3lyl s LEU 238 Cb -0.13 -1.94 -0.02 0.00 0.50 0.00 0.00 46.19 44.60 3lyl s LEU 238 CO -0.11 -0.33 0.74 -1.00 -1.32 0.00 0.00 176.35 174.32 3lyl s HIS 239 N 1.48 3.44 -0.49 5.38 3.76 -1.26 -1.25 115.29 126.35 3lyl s HIS 239 Ca 0.00 1.15 0.04 0.00 -0.15 0.00 0.00 55.06 56.11 3lyl s HIS 239 Cb -0.19 -2.90 0.13 0.00 1.11 0.00 0.00 32.58 30.73 3lyl s HIS 239 CO 0.04 -0.14 0.24 0.08 -0.85 0.00 0.00 174.74 174.11 3lyl s VAL 240 N 1.75 2.37 0.00 -0.90 1.01 -0.44 -4.90 120.40 119.29 3lyl s VAL 240 Ca 0.35 -3.12 0.00 0.00 0.00 0.00 0.00 61.98 59.22 3lyl s VAL 240 Cb -0.17 -2.66 0.00 0.00 0.00 0.00 0.00 36.38 33.56 3lyl s VAL 240 CO 0.13 -0.80 0.54 -0.46 0.00 0.00 0.00 175.10 174.52 3lyl n ASN 241 N 3.28 0.00 -1.42 3.32 0.23 -1.26 -1.59 115.26 117.81 3lyl n ASN 241 Ca 0.05 -1.28 -0.17 0.00 -0.53 0.00 0.00 54.58 52.65 3lyl n ASN 241 Cb 0.33 -0.06 -0.07 0.00 -2.08 0.00 0.00 39.78 37.91 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 1.44 1.08 4.83 0.00 -1.26 -4.62 105.19 106.67 3lyl n GLY 242 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.86 -0.27 2.29 -0.02 0.00 -1.26 -2.76 105.19 102.31 3lyl n GLY 243 Ca -0.18 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.57 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 -0.40 -1.07 -1.34 1.61 9.36 -1.26 -4.62 117.16 119.44 3lyl n TYR 245 Ca 0.00 0.57 0.00 0.00 3.32 0.00 0.00 57.90 61.79 3lyl n TYR 245 Cb 0.04 -1.15 0.00 0.00 -0.63 0.00 0.00 39.34 37.60 3lyl n TYR 245 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08