#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 0.36 -4.72 2.46 4.77 -1.07 -4.85 117.00 113.96 3lyl n LEU 3 Ca 0.00 -0.13 -0.43 0.00 -0.03 0.00 0.00 56.01 55.43 3lyl n LEU 3 Cb 0.00 -0.01 -0.02 0.00 -2.33 0.00 0.00 43.42 41.06 3lyl n LEU 3 CO 0.00 0.06 1.22 0.59 -1.33 0.00 0.00 177.39 177.93 3lyl n ASN 4 N -0.68 3.61 0.00 -1.43 3.02 -1.19 -1.07 115.26 117.52 3lyl n ASN 4 Ca 0.21 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.89 3lyl n ASN 4 Cb 0.16 -1.55 0.00 0.00 -0.61 0.00 0.00 39.78 37.78 3lyl n ASN 4 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3lyl n GLU 5 N 2.53 0.00 -3.43 3.52 -0.58 -1.26 -4.98 120.64 116.44 3lyl n GLU 5 Ca 0.11 0.00 -0.38 0.00 -0.42 0.00 0.00 57.16 56.47 3lyl n GLU 5 Cb 0.35 -2.50 -0.06 0.00 -0.57 0.00 0.00 31.44 28.66 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 -0.01 4.00 -0.15 3.49 -0.14 -0.23 -4.99 119.74 121.72 3lyl s LYS 6 Ca 0.00 0.51 -0.04 0.00 -1.36 0.00 0.00 55.97 55.07 3lyl s LYS 6 Cb 0.00 -3.19 -0.03 0.00 -1.68 0.00 0.00 37.83 32.92 3lyl s LYS 6 CO 0.00 0.66 -0.01 0.08 -0.76 0.00 0.00 175.35 175.32 3lyl s VAL 7 N -1.13 4.18 0.01 3.17 1.01 -1.26 -1.80 120.40 124.57 3lyl s VAL 7 Ca 0.27 -0.26 0.07 0.00 0.00 0.00 0.00 61.98 62.06 3lyl s VAL 7 Cb -0.17 -2.83 -0.02 0.00 0.00 0.00 0.00 36.38 33.36 3lyl s VAL 7 CO 0.16 0.51 -0.22 0.00 0.00 0.00 0.00 175.10 175.54 3lyl s ALA 8 N 0.12 1.86 -0.18 5.51 0.00 0.27 -0.63 121.76 128.72 3lyl s ALA 8 Ca 0.01 -1.03 0.00 0.00 0.00 0.00 0.00 51.96 50.94 3lyl s ALA 8 Cb -0.13 -0.43 0.01 0.00 0.00 0.00 0.00 23.12 22.57 3lyl s ALA 8 CO 0.02 0.44 -0.18 -1.17 0.00 0.00 0.00 175.76 174.88 3lyl s LEU 9 N -0.84 2.27 -0.24 0.00 2.96 0.17 0.20 118.68 123.20 3lyl s LEU 9 Ca 0.09 -0.59 0.01 0.00 -0.22 0.00 0.00 54.13 53.42 3lyl s LEU 9 Cb -0.09 -1.52 0.04 0.00 0.50 0.00 0.00 46.19 45.12 3lyl s LEU 9 CO 0.00 0.02 -0.11 -0.69 -1.32 0.00 0.00 176.35 174.26 3lyl s VAL 10 N 1.20 2.41 0.30 1.68 1.01 -0.47 -0.03 120.40 126.50 3lyl s VAL 10 Ca 0.02 -1.29 -0.27 0.00 0.00 0.00 0.00 61.98 60.44 3lyl s VAL 10 Cb -0.14 -2.28 -0.10 0.00 0.00 0.00 0.00 36.38 33.87 3lyl s VAL 10 CO -0.09 0.15 0.93 0.42 0.00 0.00 0.00 175.10 176.52 3lyl s THR 11 N 1.22 4.19 -0.92 3.92 -4.23 -0.96 -2.36 115.64 116.51 3lyl s THR 11 Ca -0.03 1.87 -0.00 0.00 -1.18 0.00 0.00 61.69 62.34 3lyl s THR 11 Cb -0.17 -4.07 -0.00 0.00 1.34 0.00 0.00 72.50 69.59 3lyl s THR 11 CO -0.06 0.22 0.76 0.61 -0.54 0.00 0.00 174.62 175.61 3lyl n GLY 12 N 0.77 -0.17 0.97 3.99 0.00 -0.85 -2.81 105.19 107.09 3lyl n GLY 12 Ca 0.01 -0.03 0.11 0.00 0.00 0.00 0.00 46.02 46.10 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 -3.39 2.44 -0.31 4.61 0.00 -0.64 -4.15 120.51 119.07 3lyl n ALA 13 Ca -0.22 -0.87 -0.03 0.00 0.00 0.00 0.00 53.44 52.32 3lyl n ALA 13 Cb 0.63 -0.95 0.13 0.00 0.00 0.00 0.00 19.45 19.25 3lyl n ALA 13 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3lyl h SER 14 N 3.57 1.07 -5.20 0.00 0.87 -1.90 -3.14 113.55 108.82 3lyl h SER 14 Ca 0.00 -0.07 -0.10 0.00 -1.23 0.00 0.00 61.79 60.38 3lyl h SER 14 Cb 0.79 -0.27 -0.04 0.00 -0.44 0.00 0.00 62.40 62.45 3lyl h SER 14 CO 0.00 0.83 0.07 0.00 -0.53 0.00 0.00 176.83 177.21 3lyl s ARG 15 N -5.86 2.02 7.03 2.24 1.70 -1.26 -4.78 118.95 120.04 3lyl s ARG 15 Ca -0.12 -1.49 0.00 0.00 -0.47 0.00 0.00 55.73 53.65 3lyl s ARG 15 Cb 0.17 0.55 0.00 0.00 -0.57 0.00 0.00 34.95 35.10 3lyl s ARG 15 CO 0.82 -0.90 0.00 0.41 -1.08 0.00 0.00 175.30 174.54 3lyl n GLY 16 N -0.52 3.45 0.16 3.88 0.00 -1.26 -2.42 105.19 108.49 3lyl n GLY 16 Ca -0.04 -0.11 -0.10 0.00 0.00 0.00 0.00 46.02 45.76 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 1.22 -0.45 -0.61 2.04 -1.91 -1.92 117.51 115.87 3lyl h ILE 17 Ca 0.00 -0.73 0.04 0.00 1.00 0.00 0.00 64.86 65.16 3lyl h ILE 17 Cb 0.00 1.13 -0.04 0.00 -0.74 0.00 0.00 36.82 37.17 3lyl h ILE 17 CO 0.00 0.24 0.23 1.23 0.00 0.00 0.00 178.15 179.85 3lyl h GLY 18 N 0.32 0.63 1.01 5.37 0.00 -1.70 0.73 103.07 109.43 3lyl h GLY 18 Ca 0.09 -0.16 -0.06 0.00 0.00 0.00 0.00 47.33 47.20 3lyl h GLY 18 CO 0.00 0.11 0.12 -2.75 0.00 0.00 0.00 176.54 174.02 3lyl h PHE 19 N 0.46 0.98 -0.52 5.60 3.04 -1.32 -0.37 116.94 124.82 3lyl h PHE 19 Ca 0.20 -0.13 -0.07 0.00 3.98 0.00 0.00 57.97 61.95 3lyl h PHE 19 Cb 0.10 -0.27 -0.02 0.00 2.56 0.00 0.00 35.95 38.31 3lyl h PHE 19 CO -0.10 0.85 0.03 0.93 -2.02 0.00 0.00 178.31 178.00 3lyl h GLU 20 N 0.83 0.85 -0.63 1.11 4.39 -0.99 -0.68 114.58 119.46 3lyl h GLU 20 Ca 0.18 -0.23 -0.01 0.00 0.34 0.00 0.00 59.36 59.64 3lyl h GLU 20 Cb 0.38 -0.10 -0.03 0.00 -0.10 0.00 0.00 28.75 28.90 3lyl h GLU 20 CO 0.01 0.84 0.34 0.28 -1.16 0.00 0.00 179.01 179.31 3lyl h VAL 21 N 0.80 1.21 -0.49 3.13 2.07 -0.41 0.12 116.25 122.67 3lyl h VAL 21 Ca 0.16 -0.53 -0.01 0.00 0.82 0.00 0.00 66.70 67.13 3lyl h VAL 21 Cb 0.44 0.40 -0.02 0.00 -1.52 0.00 0.00 31.29 30.59 3lyl h VAL 21 CO 0.02 0.23 0.26 0.00 0.02 0.00 0.00 177.57 178.09 3lyl h ALA 22 N 1.16 0.62 -0.84 1.67 0.00 -0.59 -1.30 119.26 119.99 3lyl h ALA 22 Ca 0.22 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 3lyl h ALA 22 Cb 0.06 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 17.62 3lyl h ALA 22 CO -0.03 0.16 0.45 1.25 0.00 0.00 0.00 179.25 181.08 3lyl h HIS 23 N 0.64 1.16 -0.02 0.00 6.17 -0.76 -0.56 115.15 121.79 3lyl h HIS 23 Ca 0.17 -0.03 -0.00 0.00 0.71 0.00 0.00 60.37 61.22 3lyl h HIS 23 Cb 0.07 -0.37 -0.00 0.00 2.52 0.00 0.00 27.41 29.63 3lyl h HIS 23 CO -0.01 0.81 0.01 0.00 0.71 0.00 0.00 177.93 179.44 3lyl h ALA 24 N 1.24 0.02 -0.26 5.26 0.00 -0.32 -0.47 119.26 124.74 3lyl h ALA 24 Ca 0.29 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 3lyl h ALA 24 Cb 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3lyl h ALA 24 CO -0.05 -0.41 0.11 -0.07 0.00 0.00 0.00 179.25 178.84 3lyl h LEU 25 N -0.11 0.36 -0.90 0.00 3.38 -1.10 -2.31 115.31 114.63 3lyl h LEU 25 Ca 0.01 -0.16 0.11 0.00 0.09 0.00 0.00 57.88 57.93 3lyl h LEU 25 Cb 0.14 -0.09 -0.08 0.00 0.09 0.00 0.00 40.66 40.72 3lyl h LEU 25 CO -0.00 0.41 0.53 0.00 0.09 0.00 0.00 178.44 179.48 3lyl h ALA 26 N 0.96 1.32 0.00 1.53 0.00 -1.08 -0.49 119.26 121.50 3lyl h ALA 26 Ca 0.09 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 3lyl h ALA 26 Cb 0.16 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 3lyl h ALA 26 CO -0.01 0.14 -0.01 0.77 0.00 0.00 0.00 179.25 180.14 3lyl h SER 27 N 0.86 0.00 -0.58 0.00 0.02 -0.51 0.64 113.55 113.98 3lyl h SER 27 Ca 0.44 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.39 3lyl h SER 27 Cb 0.44 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.98 3lyl h SER 27 CO -0.26 0.01 0.00 0.29 -1.14 0.00 0.00 176.83 175.72 3lyl n LYS 28 N -3.64 2.51 -0.65 3.45 5.02 -0.25 -4.92 118.16 119.68 3lyl n LYS 28 Ca -0.03 -2.14 0.00 0.00 -2.02 0.00 0.00 58.31 54.12 3lyl n LYS 28 Cb 0.09 -1.51 0.00 0.00 -0.02 0.00 0.00 35.03 33.58 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 1.35 0.66 3.78 0.72 0.00 0.22 -2.58 105.19 109.34 3lyl n GLY 29 Ca 0.20 -0.12 -0.35 0.00 0.00 0.00 0.00 46.02 45.75 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 2.70 -0.22 4.61 0.00 -0.85 -3.83 121.76 122.17 3lyl s ALA 30 Ca 0.00 0.80 -0.22 0.00 0.00 0.00 0.00 51.96 52.55 3lyl s ALA 30 Cb 0.00 -3.35 -0.02 0.00 0.00 0.00 0.00 23.12 19.75 3lyl s ALA 30 CO 0.00 -0.74 0.69 0.99 0.00 0.00 0.00 175.76 176.69 3lyl s THR 31 N -1.80 4.96 -0.22 0.00 2.01 -0.75 -4.29 115.64 115.56 3lyl s THR 31 Ca 0.72 1.29 -0.06 0.00 0.31 0.00 0.00 61.69 63.95 3lyl s THR 31 Cb -0.23 -3.99 -0.02 0.00 0.01 0.00 0.00 72.50 68.26 3lyl s THR 31 CO 0.27 0.04 0.01 -0.69 -0.69 0.00 0.00 174.62 173.56 3lyl s VAL 32 N 2.29 3.97 -0.34 3.82 1.01 -0.66 -0.56 120.40 129.92 3lyl s VAL 32 Ca 0.30 -0.30 -0.15 0.00 0.00 0.00 0.00 61.98 61.83 3lyl s VAL 32 Cb -0.16 -2.81 -0.02 0.00 0.00 0.00 0.00 36.38 33.39 3lyl s VAL 32 CO 0.09 0.40 0.34 -0.69 0.00 0.00 0.00 175.10 175.24 3lyl s VAL 33 N 1.25 5.19 -0.01 2.92 1.01 0.13 -1.17 120.40 129.73 3lyl s VAL 33 Ca 0.04 0.03 0.02 0.00 0.00 0.00 0.00 61.98 62.07 3lyl s VAL 33 Cb -0.15 -3.79 -0.04 0.00 0.00 0.00 0.00 36.38 32.41 3lyl s VAL 33 CO 0.01 -0.06 -0.02 -0.83 0.00 0.00 0.00 175.10 174.21 3lyl s GLY 34 N 1.73 1.84 0.16 4.51 0.00 0.10 -1.37 107.32 114.29 3lyl s GLY 34 Ca 0.11 -0.96 0.10 0.00 0.00 0.00 0.00 44.72 43.97 3lyl s GLY 34 CO 0.11 -0.82 -0.21 -0.51 0.00 0.00 0.00 173.10 171.67 3lyl s THR 35 N -1.05 2.58 0.12 0.90 -4.23 -1.00 -1.30 115.64 111.67 3lyl s THR 35 Ca 0.18 -1.79 -0.06 0.00 -1.18 0.00 0.00 61.69 58.84 3lyl s THR 35 Cb -0.11 -2.21 -0.02 0.00 1.34 0.00 0.00 72.50 71.50 3lyl s THR 35 CO 0.09 -0.02 0.17 0.00 -0.54 0.00 0.00 174.62 174.32 3lyl s ALA 36 N -1.42 0.20 -0.55 3.99 0.00 -0.71 -1.62 121.76 121.65 3lyl s ALA 36 Ca 0.19 -0.99 0.24 0.00 0.00 0.00 0.00 51.96 51.41 3lyl s ALA 36 Cb -0.09 0.70 0.50 0.00 0.00 0.00 0.00 23.12 24.23 3lyl s ALA 36 CO 0.10 -0.54 1.64 1.79 0.00 0.00 0.00 175.76 178.74 3lyl h THR 37 N 2.74 0.00 -3.37 0.00 1.35 -1.87 0.11 112.91 111.86 3lyl h THR 37 Ca -0.33 -0.79 -0.66 0.00 -0.55 0.00 0.00 66.41 64.08 3lyl h THR 37 Cb 1.20 1.75 -0.19 0.00 -1.73 0.00 0.00 68.15 69.18 3lyl h THR 37 CO 0.55 0.00 -0.83 -0.94 -0.25 0.00 0.00 175.52 174.05 3lyl s SER 38 N -5.47 3.47 0.28 5.36 1.04 -1.26 -4.68 113.70 112.44 3lyl s SER 38 Ca 0.08 -0.81 -0.01 0.00 0.48 0.00 0.00 55.95 55.69 3lyl s SER 38 Cb 0.08 -0.29 0.39 0.00 0.10 0.00 0.00 66.02 66.31 3lyl s SER 38 CO 0.65 0.14 1.80 -0.61 0.98 0.00 0.00 173.24 176.19 3lyl h GLN 39 N 3.37 0.77 -0.36 4.02 5.75 -1.96 -1.15 115.11 125.54 3lyl h GLN 39 Ca -0.48 -0.18 -0.01 0.00 -0.15 0.00 0.00 58.65 57.83 3lyl h GLN 39 Cb 1.20 -0.10 -0.02 0.00 1.07 0.00 0.00 27.48 29.63 3lyl h GLN 39 CO 0.46 0.75 0.19 0.00 -2.65 0.00 0.00 178.83 177.58 3lyl h ALA 40 N 1.32 0.47 -0.37 3.38 0.00 -1.99 -1.74 119.26 120.32 3lyl h ALA 40 Ca 0.15 -0.09 -0.11 0.00 0.00 0.00 0.00 54.91 54.86 3lyl h ALA 40 Cb 0.38 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 3lyl h ALA 40 CO 0.01 0.01 -0.23 0.77 0.00 0.00 0.00 179.25 179.81 3lyl h SER 41 N 0.46 0.74 -0.14 0.00 0.02 -1.90 -0.21 113.55 112.52 3lyl h SER 41 Ca 0.13 -0.27 -0.00 0.00 -0.84 0.00 0.00 61.79 60.81 3lyl h SER 41 Cb 0.08 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.41 3lyl h SER 41 CO -0.02 0.95 0.07 0.00 -1.14 0.00 0.00 176.83 176.69 3lyl h ALA 42 N 1.11 0.18 -0.54 3.77 0.00 -0.98 -1.02 119.26 121.78 3lyl h ALA 42 Ca 0.09 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 3lyl h ALA 42 Cb 0.72 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 3lyl h ALA 42 CO 0.06 -0.27 0.17 0.93 0.00 0.00 0.00 179.25 180.13 3lyl h GLU 43 N 0.11 0.83 -1.01 0.00 5.08 -1.21 -1.27 114.58 117.12 3lyl h GLU 43 Ca 0.05 -0.18 0.07 0.00 -1.00 0.00 0.00 59.36 58.30 3lyl h GLU 43 Cb 0.10 -0.12 -0.07 0.00 0.50 0.00 0.00 28.75 29.16 3lyl h GLU 43 CO -0.01 0.77 0.65 -0.22 -1.00 0.00 0.00 179.01 179.20 3lyl h LYS 44 N 0.74 1.13 0.16 2.33 1.63 -0.93 0.19 116.57 121.82 3lyl h LYS 44 Ca 0.17 -0.07 -0.01 0.00 -0.85 0.00 0.00 60.65 59.90 3lyl h LYS 44 Cb 0.28 -0.25 0.00 0.00 -0.60 0.00 0.00 32.23 31.66 3lyl h LYS 44 CO -0.01 0.75 -0.08 0.35 -3.45 0.00 0.00 179.45 177.02 3lyl h PHE 45 N 1.16 -0.20 -0.31 1.91 3.57 -0.76 -1.35 116.94 120.97 3lyl h PHE 45 Ca 0.44 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.94 3lyl h PHE 45 Cb 0.19 0.07 -0.02 0.00 2.79 0.00 0.00 35.95 38.98 3lyl h PHE 45 CO -0.00 -0.01 0.20 1.49 -2.23 0.00 0.00 178.31 177.75 3lyl h GLU 46 N -0.35 0.41 -0.75 1.11 4.81 -0.72 -2.46 114.58 116.63 3lyl h GLU 46 Ca -0.02 -0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 59.15 3lyl h GLU 46 Cb 0.28 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.53 3lyl h GLU 46 CO 0.04 0.29 0.34 -0.91 -0.73 0.00 0.00 179.01 178.04 3lyl h ASN 47 N 0.41 1.00 0.00 1.04 2.35 -0.64 0.11 115.58 119.84 3lyl h ASN 47 Ca 0.11 -0.14 0.00 0.00 -0.55 0.00 0.00 56.30 55.72 3lyl h ASN 47 Cb -0.02 -0.26 0.00 0.00 0.05 0.00 0.00 38.32 38.09 3lyl h ASN 47 CO -0.02 0.86 0.00 -0.24 -1.65 0.00 0.00 177.43 176.38 3lyl n SER 48 N -4.38 0.10 0.00 5.81 2.88 -0.51 0.05 113.62 117.57 3lyl n SER 48 Ca 0.06 -0.28 0.00 0.00 -1.33 0.00 0.00 58.87 57.33 3lyl n SER 48 Cb 0.15 -0.05 0.00 0.00 -0.75 0.00 0.00 64.21 63.55 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 0.21 0.00 -0.23 -1.46 5.02 0.37 -2.11 118.16 119.97 3lyl n LYS 50 Ca 0.00 0.00 0.19 0.00 -2.02 0.00 0.00 58.31 56.48 3lyl n LYS 50 Cb 0.03 0.00 0.51 0.00 -0.02 0.00 0.00 35.03 35.55 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 0.39 -0.35 1.97 4.81 -0.59 0.17 114.58 120.97 3lyl h GLU 51 Ca 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 3lyl h GLU 51 Cb 0.00 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.29 3lyl h GLU 51 CO 0.00 0.26 0.00 1.63 -0.73 0.00 0.00 179.01 180.17 3lyl n LYS 52 N -4.50 2.05 -0.64 1.92 5.02 -0.89 -4.90 118.16 116.21 3lyl n LYS 52 Ca 0.18 -1.60 0.00 0.00 -2.02 0.00 0.00 58.31 54.87 3lyl n LYS 52 Cb 0.67 -1.41 0.00 0.00 -0.02 0.00 0.00 35.03 34.27 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 1.26 0.65 3.92 0.72 0.00 0.05 -5.06 105.19 106.73 3lyl n GLY 53 Ca 0.17 -0.25 -0.27 0.00 0.00 0.00 0.00 46.02 45.67 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 3.49 -0.19 1.61 0.08 -1.26 -5.01 117.98 114.70 3lyl s PHE 54 Ca 0.00 0.49 -0.16 0.00 0.12 0.00 0.00 56.93 57.37 3lyl s PHE 54 Cb 0.00 -1.98 -0.04 0.00 -0.57 0.00 0.00 43.02 40.43 3lyl s PHE 54 CO 0.00 0.20 0.42 -1.59 -0.10 0.00 0.00 175.22 174.15 3lyl s LYS 55 N -3.74 4.20 0.05 0.44 -2.85 -1.26 -3.87 119.74 112.72 3lyl s LYS 55 Ca 0.41 0.26 -0.19 0.00 -1.00 0.00 0.00 55.97 55.46 3lyl s LYS 55 Cb -0.10 -3.52 0.04 0.00 -2.06 0.00 0.00 37.83 32.18 3lyl s LYS 55 CO 0.32 -0.02 0.44 0.00 0.10 0.00 0.00 175.35 176.19 3lyl s ALA 56 N 1.23 -1.08 -0.03 0.59 0.00 -1.26 -1.66 121.76 119.55 3lyl s ALA 56 Ca 0.21 0.35 -0.01 0.00 0.00 0.00 0.00 51.96 52.51 3lyl s ALA 56 Cb -0.15 0.39 0.03 0.00 0.00 0.00 0.00 23.12 23.39 3lyl s ALA 56 CO 0.08 -0.49 0.04 0.50 0.00 0.00 0.00 175.76 175.90 3lyl s ARG 57 N -2.58 -0.04 -0.25 0.00 6.06 -0.32 -4.92 118.95 116.90 3lyl s ARG 57 Ca -0.05 0.26 -0.10 0.00 -2.50 0.00 0.00 55.73 53.34 3lyl s ARG 57 Cb -0.01 -0.36 -0.05 0.00 0.06 0.00 0.00 34.95 34.60 3lyl s ARG 57 CO -0.03 -0.23 0.16 0.20 -2.50 0.00 0.00 175.30 172.89 3lyl s GLY 58 N 1.50 1.93 0.20 8.12 0.00 -1.26 -0.72 107.32 117.09 3lyl s GLY 58 Ca -0.04 -0.99 0.09 0.00 0.00 0.00 0.00 44.72 43.79 3lyl s GLY 58 CO -0.03 0.49 -0.17 1.08 0.00 0.00 0.00 173.10 174.47 3lyl s LEU 59 N 1.35 2.51 0.02 0.66 1.43 -0.42 -4.63 118.68 119.60 3lyl s LEU 59 Ca 0.07 -0.95 -0.23 0.00 -1.03 0.00 0.00 54.13 51.99 3lyl s LEU 59 Cb -0.15 -0.82 -0.05 0.00 0.03 0.00 0.00 46.19 45.20 3lyl s LEU 59 CO 0.07 -0.07 0.69 -0.69 0.23 0.00 0.00 176.35 176.57 3lyl s VAL 60 N -2.47 4.82 -0.25 -1.59 1.01 -1.26 -1.74 120.40 118.93 3lyl s VAL 60 Ca 0.21 1.45 -0.12 0.00 0.00 0.00 0.00 61.98 63.52 3lyl s VAL 60 Cb -0.04 -4.03 0.09 0.00 0.00 0.00 0.00 36.38 32.40 3lyl s VAL 60 CO 0.08 0.38 0.57 -0.22 0.00 0.00 0.00 175.10 175.92 3lyl s LEU 61 N -0.09 -0.75 -0.43 3.92 2.96 0.37 -4.78 118.68 119.88 3lyl s LEU 61 Ca 0.35 1.31 -0.11 0.00 -0.22 0.00 0.00 54.13 55.46 3lyl s LEU 61 Cb -0.19 1.97 0.08 0.00 0.50 0.00 0.00 46.19 48.55 3lyl s LEU 61 CO 0.20 -0.22 0.29 0.21 -1.32 0.00 0.00 176.35 175.51 3lyl s ASN 62 N 2.03 5.75 0.00 3.68 3.84 -1.26 -3.78 114.94 125.20 3lyl s ASN 62 Ca -0.08 -1.48 0.09 0.00 0.21 0.00 0.00 52.86 51.61 3lyl s ASN 62 Cb -0.09 -2.03 0.41 0.00 -0.55 0.00 0.00 41.25 39.00 3lyl s ASN 62 CO -0.17 -0.57 1.27 2.30 -2.79 0.00 0.00 177.10 177.14 3lyl n ILE 63 N 4.98 1.23 0.60 -5.21 -5.35 -1.26 -1.40 119.36 112.95 3lyl n ILE 63 Ca -0.10 0.31 0.12 0.00 -0.27 0.00 0.00 62.75 62.80 3lyl n ILE 63 Cb 0.43 -1.15 0.17 0.00 -1.74 0.00 0.00 39.64 37.35 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 -1.45 0.68 -4.40 7.28 7.64 -1.26 -4.65 113.62 117.45 3lyl n SER 64 Ca 0.03 0.09 -0.37 0.00 1.01 0.00 0.00 58.87 59.63 3lyl n SER 64 Cb 0.10 0.18 -0.13 0.00 -1.01 0.00 0.00 64.21 63.36 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 -4.13 5.10 0.23 6.43 -1.08 -0.49 -4.93 116.67 117.79 3lyl s ASP 65 Ca 0.06 -0.39 -0.08 0.00 -0.52 0.00 0.00 52.55 51.62 3lyl s ASP 65 Cb 0.14 -1.90 0.20 0.00 -1.46 0.00 0.00 42.92 39.89 3lyl s ASP 65 CO 0.72 -0.09 1.86 0.40 0.52 0.00 0.00 175.17 178.58 3lyl h ILE 66 N 5.66 1.25 -0.66 4.11 1.08 -1.88 -1.21 117.51 125.86 3lyl h ILE 66 Ca -0.36 -0.58 -0.04 0.00 -0.39 0.00 0.00 64.86 63.49 3lyl h ILE 66 Cb 1.16 0.04 -0.03 0.00 -3.07 0.00 0.00 36.82 34.92 3lyl h ILE 66 CO 0.59 0.27 0.24 -0.08 -0.69 0.00 0.00 178.15 178.48 3lyl h GLU 67 N 1.21 1.00 -0.64 2.37 4.57 -1.94 0.31 114.58 121.46 3lyl h GLU 67 Ca 0.31 -0.19 -0.03 0.00 -1.18 0.00 0.00 59.36 58.27 3lyl h GLU 67 Cb -0.01 -0.16 -0.03 0.00 -0.16 0.00 0.00 28.75 28.39 3lyl h GLU 67 CO -0.05 0.85 0.27 1.03 -1.18 0.00 0.00 179.01 179.93 3lyl h SER 68 N 0.94 0.86 -0.69 1.04 0.87 -1.69 0.43 113.55 115.31 3lyl h SER 68 Ca 0.22 -0.16 -0.04 0.00 -1.23 0.00 0.00 61.79 60.58 3lyl h SER 68 Cb 0.24 -0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 61.95 3lyl h SER 68 CO -0.01 0.78 0.26 0.40 -0.53 0.00 0.00 176.83 177.72 3lyl h ILE 69 N 0.89 1.25 -0.33 2.23 2.04 -0.95 0.19 117.51 122.81 3lyl h ILE 69 Ca 0.21 -0.80 -0.02 0.00 1.00 0.00 0.00 64.86 65.26 3lyl h ILE 69 Cb 0.17 0.48 -0.01 0.00 -0.74 0.00 0.00 36.82 36.71 3lyl h ILE 69 CO -0.02 0.32 0.13 -0.61 0.00 0.00 0.00 178.15 177.97 3lyl h GLN 70 N 0.99 0.50 -0.68 2.37 4.15 -0.45 -1.95 115.11 120.04 3lyl h GLN 70 Ca 0.23 -0.09 -0.05 0.00 0.77 0.00 0.00 58.65 59.51 3lyl h GLN 70 Cb 0.23 -0.08 -0.03 0.00 0.21 0.00 0.00 27.48 27.82 3lyl h GLN 70 CO -0.02 0.50 0.23 -0.91 -1.93 0.00 0.00 178.83 176.71 3lyl h ASN 71 N 0.39 0.97 0.13 -0.69 2.35 -0.73 -2.34 115.58 115.66 3lyl h ASN 71 Ca 0.11 -0.20 0.01 0.00 -0.55 0.00 0.00 56.30 55.68 3lyl h ASN 71 Cb 0.19 -0.25 -0.03 0.00 0.05 0.00 0.00 38.32 38.28 3lyl h ASN 71 CO -0.01 0.91 -0.23 0.15 -1.65 0.00 0.00 177.43 176.60 3lyl h PHE 72 N 0.98 -0.61 0.00 1.19 3.57 -0.67 -0.37 116.94 121.04 3lyl h PHE 72 Ca 0.22 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.69 3lyl h PHE 72 Cb 0.27 0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.26 3lyl h PHE 72 CO 0.02 -0.33 -0.21 0.74 -2.23 0.00 0.00 178.31 176.30 3lyl h PHE 73 N -0.44 0.00 -0.83 0.41 0.04 -1.29 0.22 116.94 115.06 3lyl h PHE 73 Ca 0.02 0.00 -0.04 0.00 2.80 0.00 0.00 57.97 60.76 3lyl h PHE 73 Cb 0.45 0.00 -0.04 0.00 2.20 0.00 0.00 35.95 38.56 3lyl h PHE 73 CO -0.21 0.21 0.37 0.00 -0.60 0.00 0.00 178.31 178.09 3lyl h ALA 74 N 1.79 1.07 -0.11 2.45 0.00 -0.80 -2.08 119.26 121.57 3lyl h ALA 74 Ca -0.00 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 54.67 3lyl h ALA 74 Cb 0.50 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 3lyl h ALA 74 CO 0.03 0.65 -0.18 1.49 0.00 0.00 0.00 179.25 181.24 3lyl h GLU 75 N 1.18 0.31 -0.22 0.00 4.57 0.68 -1.97 114.58 119.14 3lyl h GLU 75 Ca 0.28 -0.19 -0.03 0.00 -1.18 0.00 0.00 59.36 58.24 3lyl h GLU 75 Cb 0.15 0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.75 3lyl h GLU 75 CO -0.03 0.77 -0.01 -0.84 -1.18 0.00 0.00 179.01 177.72 3lyl h ILE 76 N -0.11 1.15 -0.27 2.32 3.07 -1.20 -1.02 117.51 121.45 3lyl h ILE 76 Ca 0.01 -0.57 -0.03 0.00 1.55 0.00 0.00 64.86 65.81 3lyl h ILE 76 Cb 0.74 0.99 -0.01 0.00 -0.27 0.00 0.00 36.82 38.27 3lyl h ILE 76 CO 0.04 0.19 0.04 0.50 -1.05 0.00 0.00 178.15 177.88 3lyl h LYS 77 N 0.32 0.44 0.00 0.16 3.64 -1.30 -1.37 116.57 118.47 3lyl h LYS 77 Ca 0.07 -0.12 -0.04 0.00 -1.27 0.00 0.00 60.65 59.30 3lyl h LYS 77 Cb 0.23 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.00 3lyl h LYS 77 CO 0.01 0.56 -0.17 0.00 -2.27 0.00 0.00 179.45 177.57 3lyl h ALA 78 N 0.87 1.27 -0.29 5.00 0.00 -0.72 -1.06 119.26 124.33 3lyl h ALA 78 Ca 0.08 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.84 3lyl h ALA 78 Cb 0.33 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.09 3lyl h ALA 78 CO 0.01 0.21 0.00 0.39 0.00 0.00 0.00 179.25 179.86 3lyl n GLU 79 N -3.69 1.79 -3.71 0.00 1.02 -0.45 -4.95 120.64 110.65 3lyl n GLU 79 Ca -0.02 -1.21 -0.23 0.00 -0.02 0.00 0.00 57.16 55.68 3lyl n GLU 79 Cb 0.29 -1.32 0.04 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 0.46 -2.74 -4.31 1.62 4.13 -0.40 -4.97 115.26 109.05 3lyl n ASN 80 Ca 0.13 -0.75 -0.37 0.00 1.68 0.00 0.00 54.58 55.27 3lyl n ASN 80 Cb 0.31 -4.27 -0.13 0.00 -1.54 0.00 0.00 39.78 34.16 3lyl n ASN 80 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 3lyl s LEU 81 N -6.85 3.99 -0.25 3.41 1.43 -0.56 -5.05 118.68 114.81 3lyl s LEU 81 Ca 0.23 -0.88 -0.14 0.00 -1.03 0.00 0.00 54.13 52.31 3lyl s LEU 81 Cb -0.11 -1.86 -0.04 0.00 0.03 0.00 0.00 46.19 44.20 3lyl s LEU 81 CO 0.80 -0.24 0.32 0.00 0.23 0.00 0.00 176.35 177.45 3lyl s ALA 82 N 1.45 3.57 -0.32 4.21 0.00 -1.26 -4.66 121.76 124.75 3lyl s ALA 82 Ca 0.01 -0.79 -0.24 0.00 0.00 0.00 0.00 51.96 50.95 3lyl s ALA 82 Cb -0.18 -2.59 0.00 0.00 0.00 0.00 0.00 23.12 20.35 3lyl s ALA 82 CO 0.02 -0.46 0.81 0.42 0.00 0.00 0.00 175.76 176.55 3lyl s ILE 83 N 1.64 4.75 -0.14 0.00 -1.09 -1.26 -4.44 121.20 120.66 3lyl s ILE 83 Ca 0.14 1.14 0.09 0.00 -2.23 0.00 0.00 60.65 59.79 3lyl s ILE 83 Cb -0.15 -4.18 -0.23 0.00 -1.58 0.00 0.00 42.46 36.31 3lyl s ILE 83 CO 0.08 -0.32 0.27 0.47 -1.23 0.00 0.00 174.94 174.22 3lyl n ASP 84 N 6.32 0.99 -4.01 3.58 8.00 0.19 -4.87 116.55 126.76 3lyl n ASP 84 Ca 0.04 0.15 -0.30 0.00 0.71 0.00 0.00 54.79 55.39 3lyl n ASP 84 Cb 0.48 0.08 -0.16 0.00 -0.02 0.00 0.00 41.12 41.50 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 -2.54 1.59 -0.23 0.53 1.01 -0.12 -1.88 121.20 119.56 3lyl s ILE 85 Ca -0.15 -0.78 -0.06 0.00 0.00 0.00 0.00 60.65 59.67 3lyl s ILE 85 Cb 0.07 -1.57 -0.02 0.00 0.01 0.00 0.00 42.46 40.95 3lyl s ILE 85 CO 0.78 0.34 0.01 -0.22 0.00 0.00 0.00 174.94 175.85 3lyl s LEU 86 N 1.45 3.20 -0.33 2.97 2.96 -0.43 0.41 118.68 128.91 3lyl s LEU 86 Ca 0.02 -0.27 -0.03 0.00 -0.22 0.00 0.00 54.13 53.64 3lyl s LEU 86 Cb -0.14 -1.83 0.06 0.00 0.50 0.00 0.00 46.19 44.78 3lyl s LEU 86 CO -0.10 -0.00 0.06 -0.69 -1.32 0.00 0.00 176.35 174.30 3lyl s VAL 87 N 1.41 3.15 -0.81 1.68 1.01 0.96 -1.02 120.40 126.77 3lyl s VAL 87 Ca 0.05 -1.54 -0.25 0.00 0.00 0.00 0.00 61.98 60.25 3lyl s VAL 87 Cb -0.15 -2.91 0.05 0.00 0.00 0.00 0.00 36.38 33.38 3lyl s VAL 87 CO 0.01 -0.27 1.26 0.20 0.00 0.00 0.00 175.10 176.29 3lyl s ASN 88 N 1.41 6.29 -0.16 3.32 0.02 -0.34 -2.26 114.94 123.21 3lyl s ASN 88 Ca -0.01 -0.93 0.07 0.00 -1.02 0.00 0.00 52.86 50.98 3lyl s ASN 88 Cb -0.20 -2.52 -0.15 0.00 0.02 0.00 0.00 41.25 38.39 3lyl s ASN 88 CO -0.01 -1.62 -0.05 -3.20 0.02 0.00 0.00 177.10 172.23 3lyl n ASN 89 N 8.74 2.01 -4.77 -1.22 5.15 -1.25 -1.00 115.26 122.92 3lyl n ASN 89 Ca 0.11 -0.05 -0.41 0.00 -0.60 0.00 0.00 54.58 53.64 3lyl n ASN 89 Cb 0.49 0.31 -0.01 0.00 -0.53 0.00 0.00 39.78 40.04 3lyl n ASN 89 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3lyl s ALA 90 N -2.35 3.48 0.13 5.20 0.00 -1.13 -4.87 121.76 122.22 3lyl s ALA 90 Ca -0.15 1.37 -0.11 0.00 0.00 0.00 0.00 51.96 53.06 3lyl s ALA 90 Cb 0.05 -3.53 0.04 0.00 0.00 0.00 0.00 23.12 19.68 3lyl s ALA 90 CO 0.50 -0.83 0.55 0.41 0.00 0.00 0.00 175.76 176.39 3lyl n GLY 91 N 0.66 1.02 3.32 0.00 0.00 -1.26 -4.86 105.19 104.07 3lyl n GLY 91 Ca 0.01 -1.07 -0.11 0.00 0.00 0.00 0.00 46.02 44.85 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 -2.33 0.06 0.02 -0.61 -4.36 -1.26 -5.06 121.20 107.66 3lyl s ILE 92 Ca 0.12 -0.53 0.08 0.00 -0.26 0.00 0.00 60.65 60.05 3lyl s ILE 92 Cb -0.02 -1.14 -0.03 0.00 1.25 0.00 0.00 42.46 42.53 3lyl s ILE 92 CO 0.04 -0.30 -0.23 0.42 0.24 0.00 0.00 174.94 175.11 3lyl s THR 93 N -3.65 2.36 -0.53 8.37 -4.23 -1.26 -4.90 115.64 111.79 3lyl s THR 93 Ca 0.02 -1.20 0.04 0.00 -1.18 0.00 0.00 61.69 59.37 3lyl s THR 93 Cb 0.01 -1.91 0.17 0.00 1.34 0.00 0.00 72.50 72.11 3lyl s THR 93 CO -0.11 0.44 0.39 -0.13 -0.54 0.00 0.00 174.62 174.68 3lyl s ARG 94 N -1.06 1.55 0.33 3.99 1.81 -1.26 -5.08 118.95 119.23 3lyl s ARG 94 Ca 0.12 -2.59 -0.27 0.00 -1.72 0.00 0.00 55.73 51.27 3lyl s ARG 94 Cb -0.10 -2.28 -0.09 0.00 -0.45 0.00 0.00 34.95 32.03 3lyl s ARG 94 CO 0.02 -1.33 1.03 -0.51 -0.68 0.00 0.00 175.30 173.82 3lyl s ASP 95 N -0.52 7.15 -0.25 0.23 1.01 -1.26 -4.89 116.67 118.13 3lyl s ASP 95 Ca 0.29 2.06 -0.29 0.00 0.71 0.00 0.00 52.55 55.31 3lyl s ASP 95 Cb -0.02 -2.60 0.17 0.00 1.01 0.00 0.00 42.92 41.49 3lyl s ASP 95 CO -0.17 -0.22 1.25 0.21 0.21 0.00 0.00 175.17 176.45 3lyl s ASN 96 N -1.32 -0.14 0.00 0.27 3.84 -0.27 -5.05 114.94 112.27 3lyl s ASN 96 Ca 0.50 0.17 0.00 0.00 0.21 0.00 0.00 52.86 53.74 3lyl s ASN 96 Cb -0.25 0.13 0.00 0.00 -0.55 0.00 0.00 41.25 40.58 3lyl s ASN 96 CO 0.31 -0.13 0.03 0.18 -2.79 0.00 0.00 177.10 174.71 3lyl n LEU 97 N 0.67 0.00 -2.48 3.21 4.32 -1.26 -4.14 117.00 117.31 3lyl n LEU 97 Ca -0.04 0.03 -0.00 0.00 -0.02 0.00 0.00 56.01 55.97 3lyl n LEU 97 Cb 0.58 0.00 -0.00 0.00 -1.62 0.00 0.00 43.42 42.38 3lyl n LEU 97 CO 0.09 0.00 -0.42 0.54 -1.22 0.00 0.00 177.39 176.38 3lyl n ARG 100 N -0.04 -2.97 -4.15 3.23 1.74 -1.26 -5.04 116.66 108.17 3lyl n ARG 100 Ca 0.00 2.44 -0.16 0.00 -0.77 0.00 0.00 57.85 59.37 3lyl n ARG 100 Cb 0.00 -4.58 -0.11 0.00 -1.02 0.00 0.00 32.46 26.75 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 -1.26 1.41 0.32 0.55 1.04 -1.26 -5.12 113.70 109.38 3lyl s SER 102 Ca -0.02 -0.66 0.07 0.00 0.48 0.00 0.00 55.95 55.82 3lyl s SER 102 Cb 0.00 -0.01 0.89 0.00 0.10 0.00 0.00 66.02 67.00 3lyl s SER 102 CO 0.65 -0.16 1.61 -0.08 0.98 0.00 0.00 173.24 176.23 3lyl h GLU 103 N 4.13 0.11 -0.46 4.02 4.57 -2.04 -0.81 114.58 124.09 3lyl h GLU 103 Ca -0.39 -0.01 -0.10 0.00 -1.18 0.00 0.00 59.36 57.69 3lyl h GLU 103 Cb 1.19 -0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 29.74 3lyl h GLU 103 CO 0.44 0.07 -0.10 0.22 -1.18 0.00 0.00 179.01 178.46 3lyl h ASP 104 N 0.11 0.89 -0.56 1.04 3.58 -2.01 -0.12 116.42 119.35 3lyl h ASP 104 Ca 0.64 -0.36 -0.06 0.00 0.42 0.00 0.00 57.03 57.68 3lyl h ASP 104 Cb 1.43 -0.24 -0.03 0.00 1.72 0.00 0.00 39.33 42.21 3lyl h ASP 104 CO -0.76 1.04 0.12 -0.33 -2.88 0.00 0.00 179.24 176.43 3lyl h GLU 105 N 0.73 0.95 0.65 0.28 5.08 -1.71 -0.97 114.58 119.59 3lyl h GLU 105 Ca 0.12 -0.22 -0.03 0.00 -1.00 0.00 0.00 59.36 58.23 3lyl h GLU 105 Cb 0.65 -0.13 0.01 0.00 0.50 0.00 0.00 28.75 29.77 3lyl h GLU 105 CO 0.04 0.86 -0.31 2.35 -1.00 0.00 0.00 179.01 180.95 3lyl h TRP 106 N 0.90 -0.81 -0.50 4.33 2.91 -0.92 -3.10 115.95 118.77 3lyl h TRP 106 Ca 0.19 -0.02 0.01 0.00 1.13 0.00 0.00 58.89 60.20 3lyl h TRP 106 Cb 0.36 0.27 -0.03 0.00 -0.51 0.00 0.00 29.16 29.24 3lyl h TRP 106 CO 0.02 -0.46 0.32 1.96 -1.03 0.00 0.00 178.44 179.25 3lyl h GLN 107 N -1.10 0.62 -0.89 2.65 1.08 -1.01 -2.15 115.11 114.32 3lyl h GLN 107 Ca -0.09 -0.04 0.07 0.00 -1.45 0.00 0.00 58.65 57.15 3lyl h GLN 107 Cb 0.71 -0.14 -0.07 0.00 -0.05 0.00 0.00 27.48 27.93 3lyl h GLN 107 CO 0.15 0.41 0.55 0.77 -0.95 0.00 0.00 178.83 179.75 3lyl h SER 108 N 0.64 0.85 -0.13 1.46 0.02 -1.27 0.44 113.55 115.56 3lyl h SER 108 Ca 0.19 0.02 -0.12 0.00 -0.84 0.00 0.00 61.79 61.04 3lyl h SER 108 Cb -0.03 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 62.36 3lyl h SER 108 CO -0.06 0.53 -0.39 0.58 -1.14 0.00 0.00 176.83 176.35 3lyl h VAL 109 N 0.98 1.37 -0.24 2.27 2.07 -1.39 -0.21 116.25 121.09 3lyl h VAL 109 Ca 0.40 -1.69 0.00 0.00 0.82 0.00 0.00 66.70 66.23 3lyl h VAL 109 Cb 0.22 2.10 -0.01 0.00 -1.52 0.00 0.00 31.29 32.08 3lyl h VAL 109 CO -0.19 0.51 0.15 0.40 0.02 0.00 0.00 177.57 178.46 3lyl h ILE 110 N 0.09 1.07 0.01 4.57 1.08 -1.29 -0.89 117.51 122.16 3lyl h ILE 110 Ca -0.01 -0.15 -0.00 0.00 -0.39 0.00 0.00 64.86 64.30 3lyl h ILE 110 Cb 1.01 0.74 -0.00 0.00 -3.07 0.00 0.00 36.82 35.50 3lyl h ILE 110 CO 0.08 0.07 -0.01 -1.13 -0.69 0.00 0.00 178.15 176.47 3lyl h ASN 111 N 0.32 -0.03 0.46 1.72 -1.24 -0.88 -0.16 115.58 115.77 3lyl h ASN 111 Ca 0.09 0.00 -0.19 0.00 0.71 0.00 0.00 56.30 56.91 3lyl h ASN 111 Cb -0.02 0.01 -0.01 0.00 0.73 0.00 0.00 38.32 39.03 3lyl h ASN 111 CO -0.02 -0.02 -0.81 0.74 -1.29 0.00 0.00 177.43 176.03 3lyl h THR 112 N -0.02 1.44 0.00 -3.57 2.02 -0.99 -2.84 112.91 108.95 3lyl h THR 112 Ca -0.00 -2.41 0.00 0.00 0.77 0.00 0.00 66.41 64.77 3lyl h THR 112 Cb 0.02 2.32 0.00 0.00 -1.74 0.00 0.00 68.15 68.75 3lyl h THR 112 CO -0.00 0.71 -1.24 0.59 0.37 0.00 0.00 175.52 175.95 3lyl n ASN 113 N -3.74 1.06 0.03 4.18 3.02 -0.34 -4.37 115.26 115.10 3lyl n ASN 113 Ca -0.04 -0.42 -0.01 0.00 -0.03 0.00 0.00 54.58 54.08 3lyl n ASN 113 Cb 0.76 1.37 -0.00 0.00 -0.61 0.00 0.00 39.78 41.30 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 -1.72 0.90 0.25 3.41 7.94 -0.12 -4.69 117.00 122.97 3lyl n LEU 114 Ca -0.00 0.12 0.08 0.00 -1.11 0.00 0.00 56.01 55.10 3lyl n LEU 114 Cb 0.33 -0.29 0.63 0.00 0.53 0.00 0.00 43.42 44.62 3lyl n LEU 114 CO 0.32 -0.52 1.01 0.28 -1.11 0.00 0.00 177.39 177.37 3lyl h SER 115 N -0.07 0.00 -0.59 1.96 0.02 -1.33 -0.98 113.55 112.55 3lyl h SER 115 Ca -0.01 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.91 3lyl h SER 115 Cb 0.33 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 62.84 3lyl h SER 115 CO -0.01 0.07 0.27 0.77 -1.14 0.00 0.00 176.83 176.79 3lyl h SER 116 N 0.00 0.81 -0.60 3.07 4.64 -1.70 -0.37 113.55 119.39 3lyl h SER 116 Ca -0.00 -0.10 0.03 0.00 -0.47 0.00 0.00 61.79 61.25 3lyl h SER 116 Cb 0.13 -0.21 -0.04 0.00 -0.31 0.00 0.00 62.40 61.97 3lyl h SER 116 CO 0.01 0.71 0.37 0.40 -0.87 0.00 0.00 176.83 177.45 3lyl h ILE 117 N 0.88 1.08 -0.23 0.95 1.08 -1.45 -2.70 117.51 117.12 3lyl h ILE 117 Ca 0.21 -0.25 -0.02 0.00 -0.39 0.00 0.00 64.86 64.41 3lyl h ILE 117 Cb 0.14 0.28 -0.01 0.00 -3.07 0.00 0.00 36.82 34.16 3lyl h ILE 117 CO -0.02 0.13 0.07 0.15 -0.69 0.00 0.00 178.15 177.79 3lyl h PHE 118 N 0.73 0.37 0.00 1.37 3.57 -1.20 -2.35 116.94 119.44 3lyl h PHE 118 Ca 0.24 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.70 3lyl h PHE 118 Cb 0.02 -0.11 0.00 0.00 2.79 0.00 0.00 35.95 38.65 3lyl h PHE 118 CO -0.05 0.44 0.00 0.54 -2.23 0.00 0.00 178.31 177.00 3lyl n ARG 119 N -4.76 0.31 0.00 1.11 1.74 -0.26 -1.35 116.66 113.44 3lyl n ARG 119 Ca -0.03 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.05 3lyl n ARG 119 Cb 0.16 -1.19 0.00 0.00 -1.02 0.00 0.00 32.46 30.40 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 0.45 0.00 0.23 0.55 7.64 -0.88 -3.11 113.62 118.49 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 0.09 0.00 0.52 0.00 -1.01 0.00 0.00 64.21 63.81 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 0.00 0.00 1.43 3.64 -1.45 -0.22 116.57 119.97 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 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 3lyl h LYS 122 CO 0.00 0.16 -0.26 0.39 -2.27 0.00 0.00 179.45 177.47 3lyl n GLU 123 N -4.34 0.05 -0.02 1.90 -0.58 -1.18 -4.13 120.64 112.34 3lyl n GLU 123 Ca -0.03 0.03 0.02 0.00 -0.42 0.00 0.00 57.16 56.76 3lyl n GLU 123 Cb 0.23 -1.54 -0.08 0.00 -0.57 0.00 0.00 31.44 29.48 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 1.28 -0.32 0.00 2.07 -1.23 -3.08 116.25 114.96 3lyl h VAL 125 Ca -0.10 -1.33 -0.02 0.00 0.82 0.00 0.00 66.70 66.07 3lyl h VAL 125 Cb 0.89 1.57 -0.01 0.00 -1.52 0.00 0.00 31.29 32.21 3lyl h VAL 125 CO 0.01 0.40 0.11 -0.09 0.02 0.00 0.00 177.57 178.01 3lyl h ARG 126 N 0.20 0.50 -5.01 1.57 2.43 -1.85 -3.42 114.38 108.81 3lyl h ARG 126 Ca 0.02 -0.10 -0.45 0.00 -0.81 0.00 0.00 59.98 58.65 3lyl h ARG 126 Cb 0.70 -0.07 0.11 0.00 -0.42 0.00 0.00 29.97 30.29 3lyl h ARG 126 CO 0.05 0.53 1.12 0.41 -1.51 0.00 0.00 179.97 180.57 3lyl n GLY 127 N -0.67 0.35 4.14 2.80 0.00 -1.17 -4.67 105.19 105.97 3lyl n GLY 127 Ca -0.02 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.31 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 7.37 0.00 0.00 1.61 5.02 -1.26 -4.60 118.16 126.31 3lyl n LYS 130 Ca 0.40 0.00 0.14 0.00 -2.02 0.00 0.00 58.31 56.83 3lyl n LYS 130 Cb 0.40 -0.11 0.62 0.00 -0.02 0.00 0.00 35.03 35.93 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 0.57 -3.82 1.97 5.02 -1.26 -4.94 118.16 115.70 3lyl n LYS 131 Ca 0.00 -0.17 -0.26 0.00 -2.02 0.00 0.00 58.31 55.87 3lyl n LYS 131 Cb 0.00 -1.50 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 -1.07 -5.03 -3.64 1.97 1.74 -1.26 -4.98 116.66 104.39 3lyl n ARG 132 Ca 0.14 0.59 -0.08 0.00 -0.77 0.00 0.00 57.85 57.73 3lyl n ARG 132 Cb 0.28 -5.26 -0.07 0.00 -1.02 0.00 0.00 32.46 26.39 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 -3.53 -0.63 -0.09 -1.55 -0.00 -1.13 -4.45 118.94 107.56 3lyl s TRP 133 Ca 0.30 1.41 -0.32 0.00 -0.00 0.00 0.00 56.10 57.48 3lyl s TRP 133 Cb -0.15 0.38 0.12 0.00 -0.00 0.00 0.00 33.47 33.82 3lyl s TRP 133 CO 0.83 -0.30 1.05 0.20 -0.00 0.00 0.00 176.95 178.72 3lyl s GLY 134 N 0.70 -0.38 -0.03 5.86 0.00 -1.05 -4.90 107.32 107.52 3lyl s GLY 134 Ca -0.02 1.27 0.00 0.00 0.00 0.00 0.00 44.72 45.97 3lyl s GLY 134 CO -0.09 0.42 0.01 0.50 0.00 0.00 0.00 173.10 173.94 3lyl s ARG 135 N -2.77 0.30 -0.13 2.90 1.81 -0.79 -2.26 118.95 118.00 3lyl s ARG 135 Ca 0.07 0.10 0.02 0.00 -1.72 0.00 0.00 55.73 54.21 3lyl s ARG 135 Cb -0.01 -0.53 0.00 0.00 -0.45 0.00 0.00 34.95 33.97 3lyl s ARG 135 CO -0.07 -0.17 -0.20 0.42 -0.68 0.00 0.00 175.30 174.61 3lyl s ILE 136 N 1.20 2.35 -0.06 1.52 1.01 0.09 -1.31 121.20 126.00 3lyl s ILE 136 Ca -0.07 -0.89 -0.01 0.00 0.00 0.00 0.00 60.65 59.68 3lyl s ILE 136 Cb -0.13 -1.95 0.03 0.00 0.01 0.00 0.00 42.46 40.41 3lyl s ILE 136 CO -0.02 0.54 0.00 -0.63 0.00 0.00 0.00 174.94 174.83 3lyl s ILE 137 N 0.62 0.32 -0.07 2.92 1.01 -0.19 -1.10 121.20 124.71 3lyl s ILE 137 Ca -0.10 0.12 -0.00 0.00 0.00 0.00 0.00 60.65 60.66 3lyl s ILE 137 Cb -0.16 -0.46 -0.03 0.00 0.01 0.00 0.00 42.46 41.81 3lyl s ILE 137 CO 0.03 0.23 -0.03 -0.44 0.00 0.00 0.00 174.94 174.72 3lyl s SER 138 N 1.72 4.93 -0.49 3.58 0.01 -0.72 -1.20 113.70 121.53 3lyl s SER 138 Ca 0.01 0.05 -0.27 0.00 1.31 0.00 0.00 55.95 57.04 3lyl s SER 138 Cb -0.13 -1.30 0.03 0.00 0.21 0.00 0.00 66.02 64.83 3lyl s SER 138 CO -0.04 0.36 1.04 -0.63 0.41 0.00 0.00 173.24 174.39 3lyl s ILE 139 N -0.87 4.30 0.00 1.44 -1.09 -0.17 -1.38 121.20 123.44 3lyl s ILE 139 Ca 0.13 0.89 0.00 0.00 -2.23 0.00 0.00 60.65 59.45 3lyl s ILE 139 Cb -0.11 -4.55 0.00 0.00 -1.58 0.00 0.00 42.46 36.22 3lyl s ILE 139 CO 0.03 -1.00 0.00 0.61 -1.23 0.00 0.00 174.94 173.34 3lyl n GLY 140 N 4.94 1.13 3.62 6.18 0.00 0.47 -4.89 105.19 116.64 3lyl n GLY 140 Ca 0.08 -1.08 -0.10 0.00 0.00 0.00 0.00 46.02 44.92 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 -0.46 0.42 1.61 0.15 -1.26 -4.37 113.70 108.79 3lyl s SER 141 Ca 0.00 0.78 0.24 0.00 0.70 0.00 0.00 55.95 57.67 3lyl s SER 141 Cb 0.00 0.76 1.24 0.00 -1.71 0.00 0.00 66.02 66.31 3lyl s SER 141 CO 0.00 -0.22 1.73 1.62 1.20 0.00 0.00 173.24 177.56 3lyl h VAL 142 N 3.34 0.39 0.00 4.45 3.04 -1.42 0.80 116.25 126.84 3lyl h VAL 142 Ca -0.26 -0.09 -0.01 0.00 -1.01 0.00 0.00 66.70 65.34 3lyl h VAL 142 Cb 1.17 0.10 -0.00 0.00 -2.01 0.00 0.00 31.29 30.55 3lyl h VAL 142 CO 0.17 0.05 -0.03 -0.37 -1.01 0.00 0.00 177.57 176.38 3lyl h VAL 143 N 0.26 0.07 -0.28 1.51 -1.51 -1.86 -0.28 116.25 114.17 3lyl h VAL 143 Ca 0.66 -0.58 -0.02 0.00 -1.23 0.00 0.00 66.70 65.53 3lyl h VAL 143 Cb 1.91 1.54 -0.01 0.00 -2.13 0.00 0.00 31.29 32.60 3lyl h VAL 143 CO -0.31 0.03 0.10 1.23 -1.23 0.00 0.00 177.57 177.39 3lyl h GLY 144 N 2.04 0.41 0.09 5.19 0.00 -1.08 0.10 103.07 109.83 3lyl h GLY 144 Ca -0.00 -0.19 -0.38 0.00 0.00 0.00 0.00 47.33 46.76 3lyl h GLY 144 CO 0.00 0.18 -2.40 1.44 0.00 0.00 0.00 176.54 175.77 3lyl n SER 145 N -4.42 1.67 0.05 0.19 7.64 -0.77 -4.23 113.62 113.75 3lyl n SER 145 Ca 0.01 -0.07 -0.01 0.00 1.01 0.00 0.00 58.87 59.82 3lyl n SER 145 Cb 0.13 -0.24 -0.07 0.00 -1.01 0.00 0.00 64.21 63.03 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 0.18 0.65 -0.48 -0.43 0.00 -1.13 -3.51 119.26 114.55 3lyl h ALA 146 Ca -0.55 -0.82 0.04 0.00 0.00 0.00 0.00 54.91 53.58 3lyl h ALA 146 Cb 1.97 0.20 -0.02 0.00 0.00 0.00 0.00 17.79 19.94 3lyl h ALA 146 CO -0.05 0.93 -0.17 0.41 0.00 0.00 0.00 179.25 180.38 3lyl n GLY 147 N 1.37 -2.77 3.64 0.00 0.00 0.35 -5.02 105.19 102.76 3lyl n GLY 147 Ca -0.07 -1.37 -0.06 0.00 0.00 0.00 0.00 46.02 44.52 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 -4.23 -0.92 0.51 1.61 2.47 -1.26 -4.79 114.94 108.33 3lyl s ASN 148 Ca 0.00 1.46 -0.22 0.00 0.42 0.00 0.00 52.86 54.52 3lyl s ASN 148 Cb 0.00 1.43 -0.06 0.00 -1.45 0.00 0.00 41.25 41.17 3lyl s ASN 148 CO 0.00 -0.23 1.27 -2.16 -3.72 0.00 0.00 177.10 172.26 3lyl s PRO 149 N 1.69 3.39 0.00 0.43 0.04 -1.26 -2.79 135.00 136.50 3lyl s PRO 149 Ca -0.10 2.02 0.00 0.00 0.04 0.00 0.00 61.00 62.96 3lyl s PRO 149 Cb -0.05 -2.30 0.00 0.00 0.04 0.00 0.00 34.50 32.19 3lyl s PRO 149 CO -0.20 -0.92 0.00 0.41 0.04 0.00 0.00 177.00 176.33 3lyl n GLY 150 N 0.59 0.89 2.18 0.56 0.00 -1.26 -4.90 105.19 103.25 3lyl n GLY 150 Ca 0.09 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.11 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 1.32 -0.33 1.61 6.02 -1.12 -1.12 117.38 121.76 3lyl n GLN 151 Ca 0.00 -3.05 0.13 0.00 -0.01 0.00 0.00 57.00 54.06 3lyl n GLN 151 Cb 0.00 -1.13 0.31 0.00 1.02 0.00 0.00 30.24 30.44 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 5.48 0.65 0.04 5.09 1.35 -1.82 0.11 112.91 123.82 3lyl h THR 152 Ca -0.11 -0.23 -0.00 0.00 -0.55 0.00 0.00 66.41 65.52 3lyl h THR 152 Cb 1.49 -0.07 0.00 0.00 -1.73 0.00 0.00 68.15 67.84 3lyl h THR 152 CO 0.20 0.12 -0.02 -0.55 -0.25 0.00 0.00 175.52 175.02 3lyl h ASN 153 N 0.66 -0.05 -0.37 5.36 -1.07 -1.92 -1.64 115.58 116.56 3lyl h ASN 153 Ca 0.56 -0.25 -0.01 0.00 0.07 0.00 0.00 56.30 56.67 3lyl h ASN 153 Cb 0.92 0.01 -0.02 0.00 -2.07 0.00 0.00 38.32 37.17 3lyl h ASN 153 CO -0.41 0.23 0.19 0.22 0.07 0.00 0.00 177.43 177.73 3lyl h TYR 154 N -0.32 0.52 -0.74 4.14 3.20 -1.72 -1.03 116.97 121.02 3lyl h TYR 154 Ca -0.01 -0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.82 3lyl h TYR 154 Cb 0.29 -0.16 -0.04 0.00 1.54 0.00 0.00 36.73 38.37 3lyl h TYR 154 CO 0.02 0.42 0.38 0.00 -1.64 0.00 0.00 178.16 177.34 3lyl h ALA 156 N 1.37 0.41 -0.27 0.00 0.00 -1.03 -1.55 119.26 118.19 3lyl h ALA 156 Ca 0.26 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 3lyl h ALA 156 Cb 0.07 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3lyl h ALA 156 CO -0.04 0.05 0.16 0.00 0.00 0.00 0.00 179.25 179.42 3lyl h ALA 157 N 0.92 0.35 0.00 0.00 0.00 -0.90 -0.93 119.26 118.69 3lyl h ALA 157 Ca 0.10 -0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 3lyl h ALA 157 Cb 0.26 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 3lyl h ALA 157 CO -0.00 -0.14 -0.60 0.87 0.00 0.00 0.00 179.25 179.38 3lyl h LYS 158 N 0.34 0.00 -0.24 0.00 1.79 -1.08 -0.72 116.57 116.65 3lyl h LYS 158 Ca 0.10 0.00 -0.17 0.00 -2.18 0.00 0.00 60.65 58.40 3lyl h LYS 158 Cb 0.03 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.68 3lyl h LYS 158 CO -0.02 0.60 -0.54 0.00 -1.08 0.00 0.00 179.45 178.41 3lyl h ALA 159 N 1.40 0.60 -0.18 3.86 0.00 -1.23 -3.10 119.26 120.61 3lyl h ALA 159 Ca -0.01 -0.51 -0.06 0.00 0.00 0.00 0.00 54.91 54.34 3lyl h ALA 159 Cb 1.17 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.87 3lyl h ALA 159 CO 0.08 0.68 -0.14 0.78 0.00 0.00 0.00 179.25 180.65 3lyl h GLY 160 N 0.90 0.32 1.21 0.00 0.00 -0.64 -2.25 103.07 102.61 3lyl h GLY 160 Ca 0.01 -0.20 -0.02 0.00 0.00 0.00 0.00 47.33 47.12 3lyl h GLY 160 CO 0.11 0.19 0.38 -2.08 0.00 0.00 0.00 176.54 175.14 3lyl h VAL 161 N 0.28 1.22 -0.10 4.60 2.07 -1.07 0.41 116.25 123.66 3lyl h VAL 161 Ca 0.05 -0.58 -0.02 0.00 0.82 0.00 0.00 66.70 66.97 3lyl h VAL 161 Cb 0.42 0.25 -0.00 0.00 -1.52 0.00 0.00 31.29 30.43 3lyl h VAL 161 CO 0.02 0.26 -0.00 0.40 0.02 0.00 0.00 177.57 178.27 3lyl h ILE 162 N 1.03 1.26 -0.67 4.57 2.04 -1.43 -1.96 117.51 122.35 3lyl h ILE 162 Ca 0.26 -0.83 0.10 0.00 1.00 0.00 0.00 64.86 65.39 3lyl h ILE 162 Cb 0.05 1.61 -0.08 0.00 -0.74 0.00 0.00 36.82 37.67 3lyl h ILE 162 CO -0.04 0.23 0.28 1.23 0.00 0.00 0.00 178.15 179.85 3lyl h GLY 163 N -0.10 0.97 1.00 5.37 0.00 -1.08 -1.25 103.07 107.98 3lyl h GLY 163 Ca 0.03 -0.15 -0.01 0.00 0.00 0.00 0.00 47.33 47.19 3lyl h GLY 163 CO 0.01 -0.01 0.37 -2.75 0.00 0.00 0.00 176.54 174.15 3lyl h PHE 164 N 0.47 0.88 -0.47 5.60 3.04 -0.88 -2.28 116.94 123.30 3lyl h PHE 164 Ca 0.34 -0.02 -0.11 0.00 3.98 0.00 0.00 57.97 62.16 3lyl h PHE 164 Cb 0.42 -0.28 -0.01 0.00 2.56 0.00 0.00 35.95 38.64 3lyl h PHE 164 CO -0.15 0.62 -0.14 0.77 -2.02 0.00 0.00 178.31 177.39 3lyl h SER 165 N 0.88 0.94 -0.21 0.41 0.02 -0.77 0.31 113.55 115.14 3lyl h SER 165 Ca 0.23 -0.37 -0.01 0.00 -0.84 0.00 0.00 61.79 60.80 3lyl h SER 165 Cb 0.02 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.29 3lyl h SER 165 CO -0.04 1.10 0.08 0.11 -1.14 0.00 0.00 176.83 176.94 3lyl h LYS 166 N 0.78 0.32 -0.09 3.45 1.57 -1.14 0.71 116.57 122.16 3lyl h LYS 166 Ca 0.12 -0.06 0.01 0.00 -1.87 0.00 0.00 60.65 58.85 3lyl h LYS 166 Cb 0.70 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.95 3lyl h LYS 166 CO 0.05 0.38 0.03 1.03 -0.57 0.00 0.00 179.45 180.37 3lyl h SER 167 N 0.19 0.03 -0.56 0.86 0.87 -1.25 -3.04 113.55 110.65 3lyl h SER 167 Ca 0.07 0.01 -0.07 0.00 -1.23 0.00 0.00 61.79 60.57 3lyl h SER 167 Cb 0.18 0.01 -0.03 0.00 -0.44 0.00 0.00 62.40 62.12 3lyl h SER 167 CO -0.01 0.03 0.10 0.25 -0.53 0.00 0.00 176.83 176.67 3lyl h LEU 168 N 0.07 0.92 -0.82 2.23 5.85 -0.75 -2.58 115.31 120.23 3lyl h LEU 168 Ca 0.04 -0.20 0.16 0.00 0.84 0.00 0.00 57.88 58.72 3lyl h LEU 168 Cb 0.02 -0.24 -0.10 0.00 0.37 0.00 0.00 40.66 40.71 3lyl h LEU 168 CO -0.04 0.92 0.36 0.00 -0.34 0.00 0.00 178.44 179.34 3lyl h ALA 169 N 1.19 1.22 -0.90 1.25 0.00 -0.75 -0.26 119.26 121.00 3lyl h ALA 169 Ca 0.19 0.12 0.04 0.00 0.00 0.00 0.00 54.91 55.25 3lyl h ALA 169 Cb 0.40 0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.22 3lyl h ALA 169 CO 0.01 -0.21 0.59 1.88 0.00 0.00 0.00 179.25 181.51 3lyl h TYR 170 N 0.48 1.10 -0.10 0.00 0.05 -1.39 -1.89 116.97 115.22 3lyl h TYR 170 Ca 0.47 0.03 -0.16 0.00 0.05 0.00 0.00 58.73 59.12 3lyl h TYR 170 Cb 0.75 -0.36 -0.01 0.00 1.01 0.00 0.00 36.73 38.12 3lyl h TYR 170 CO -0.14 0.63 -0.62 0.93 -1.05 0.00 0.00 178.16 177.90 3lyl h GLU 171 N 1.13 0.35 -0.02 4.88 5.08 -1.05 -3.33 114.58 121.61 3lyl h GLU 171 Ca 0.36 -0.24 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 3lyl h GLU 171 Cb 0.02 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.31 3lyl h GLU 171 CO -0.12 0.86 0.00 1.33 -1.00 0.00 0.00 179.01 180.08 3lyl n VAL 172 N -3.88 0.01 -0.23 3.13 0.24 -0.89 -4.68 118.33 112.02 3lyl n VAL 172 Ca -0.03 -0.50 0.00 0.00 -2.04 0.00 0.00 64.34 61.77 3lyl n VAL 172 Cb 0.64 1.25 0.23 0.00 -1.47 0.00 0.00 33.84 34.49 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 2.41 1.45 0.00 2.33 0.00 -1.45 -1.98 119.26 122.02 3lyl h ALA 173 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3lyl h ALA 173 Cb 0.51 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.99 3lyl h ALA 173 CO 0.00 0.51 0.00 0.66 0.00 0.00 0.00 179.25 180.42 3lyl h SER 174 N 1.05 0.00 -0.61 0.00 4.64 -1.84 -2.59 113.55 114.21 3lyl h SER 174 Ca 0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.60 3lyl h SER 174 Cb -0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 61.97 3lyl h SER 174 CO -0.06 0.00 0.00 0.54 -0.87 0.00 0.00 176.83 176.44 3lyl n ARG 175 N -2.39 4.59 -3.16 4.77 3.00 -0.75 -4.92 116.66 117.79 3lyl n ARG 175 Ca 0.02 -3.10 -0.20 0.00 -0.01 0.00 0.00 57.85 54.56 3lyl n ARG 175 Cb 0.24 -2.17 0.05 0.00 0.00 0.00 0.00 32.46 30.58 3lyl n ARG 175 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 3lyl n ASN 176 N 0.79 -5.67 -4.35 0.55 3.02 -0.98 -2.83 115.26 105.79 3lyl n ASN 176 Ca 0.27 -0.35 -0.34 0.00 -0.03 0.00 0.00 54.58 54.14 3lyl n ASN 176 Cb 1.12 -4.41 -0.14 0.00 -0.61 0.00 0.00 39.78 35.74 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 -3.18 3.29 0.07 2.41 1.01 -1.16 -2.51 121.20 121.11 3lyl s ILE 177 Ca 0.38 -0.55 0.02 0.00 0.00 0.00 0.00 60.65 60.49 3lyl s ILE 177 Cb -0.17 -2.44 -0.04 0.00 0.01 0.00 0.00 42.46 39.82 3lyl s ILE 177 CO 0.47 0.48 0.13 0.42 0.00 0.00 0.00 174.94 176.43 3lyl s THR 178 N 0.88 4.90 -0.10 2.92 -4.23 -0.96 -3.88 115.64 115.17 3lyl s THR 178 Ca -0.02 -0.59 -0.01 0.00 -1.18 0.00 0.00 61.69 59.88 3lyl s THR 178 Cb -0.15 -3.37 0.03 0.00 1.34 0.00 0.00 72.50 70.36 3lyl s THR 178 CO 0.01 0.14 -0.00 -0.69 -0.54 0.00 0.00 174.62 173.54 3lyl s VAL 179 N -1.43 0.51 0.19 2.29 1.01 -1.26 -0.73 120.40 120.99 3lyl s VAL 179 Ca 0.31 -0.08 -0.02 0.00 0.00 0.00 0.00 61.98 62.19 3lyl s VAL 179 Cb -0.13 -0.72 -0.04 0.00 0.00 0.00 0.00 36.38 35.50 3lyl s VAL 179 CO 0.24 0.18 0.15 0.20 0.00 0.00 0.00 175.10 175.88 3lyl s ASN 180 N 1.91 0.15 -0.06 3.32 0.01 -0.26 -0.14 114.94 119.87 3lyl s ASN 180 Ca 0.04 -1.30 0.03 0.00 -0.71 0.00 0.00 52.86 50.91 3lyl s ASN 180 Cb -0.13 0.39 0.01 0.00 0.41 0.00 0.00 41.25 41.92 3lyl s ASN 180 CO -0.06 -0.85 -0.13 -0.69 -1.51 0.00 0.00 177.10 173.85 3lyl s VAL 181 N -4.12 1.20 -0.23 1.60 1.01 0.22 -1.75 120.40 118.32 3lyl s VAL 181 Ca 0.34 -0.54 -0.07 0.00 0.00 0.00 0.00 61.98 61.72 3lyl s VAL 181 Cb 0.06 -1.07 -0.03 0.00 0.00 0.00 0.00 36.38 35.34 3lyl s VAL 181 CO 0.10 0.36 0.06 -0.69 0.00 0.00 0.00 175.10 174.93 3lyl s VAL 182 N 0.48 4.29 -0.39 2.92 1.01 -0.48 -0.01 120.40 128.23 3lyl s VAL 182 Ca -0.12 -0.18 -0.05 0.00 0.00 0.00 0.00 61.98 61.63 3lyl s VAL 182 Cb -0.14 -2.99 0.09 0.00 0.00 0.00 0.00 36.38 33.34 3lyl s VAL 182 CO 0.03 0.37 0.19 0.00 0.00 0.00 0.00 175.10 175.69 3lyl s ALA 183 N 1.37 3.14 0.46 5.51 0.00 -0.22 -0.40 121.76 131.62 3lyl s ALA 183 Ca 0.05 -2.26 -0.22 0.00 0.00 0.00 0.00 51.96 49.54 3lyl s ALA 183 Cb -0.15 -2.42 -0.08 0.00 0.00 0.00 0.00 23.12 20.47 3lyl s ALA 183 CO 0.03 -1.65 1.06 -2.14 0.00 0.00 0.00 175.76 173.06 3lyl s PRO 184 N 1.27 3.90 0.00 0.00 0.02 -1.26 -1.27 135.00 137.66 3lyl s PRO 184 Ca 0.04 1.46 0.00 0.00 0.02 0.00 0.00 61.00 62.52 3lyl s PRO 184 Cb -0.22 -2.28 0.00 0.00 0.02 0.00 0.00 34.50 32.02 3lyl s PRO 184 CO -0.01 -0.36 0.00 0.41 -0.33 0.00 0.00 177.00 176.71 3lyl n GLY 185 N 0.04 0.82 3.70 0.52 0.00 -0.28 -1.30 105.19 108.70 3lyl n GLY 185 Ca 0.08 -0.17 -0.40 0.00 0.00 0.00 0.00 46.02 45.52 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 1.17 3.55 -0.04 1.61 0.08 -1.26 -4.81 117.98 118.27 3lyl s PHE 186 Ca 0.00 1.30 0.01 0.00 0.12 0.00 0.00 56.93 58.37 3lyl s PHE 186 Cb 0.00 -2.90 0.02 0.00 -0.57 0.00 0.00 43.02 39.57 3lyl s PHE 186 CO 0.00 -0.01 -0.06 0.42 -0.10 0.00 0.00 175.22 175.47 3lyl s ILE 187 N 1.17 0.65 0.07 0.64 -1.09 -1.26 -0.78 121.20 120.60 3lyl s ILE 187 Ca 0.39 -0.21 -0.31 0.00 -2.23 0.00 0.00 60.65 58.30 3lyl s ILE 187 Cb -0.18 -0.64 -0.07 0.00 -1.58 0.00 0.00 42.46 39.98 3lyl s ILE 187 CO 0.18 0.24 1.47 0.00 -1.23 0.00 0.00 174.94 175.61 3lyl s ALA 188 N 0.74 3.63 0.00 9.38 0.00 -0.16 -4.90 121.76 130.45 3lyl s ALA 188 Ca -0.11 1.09 0.00 0.00 0.00 0.00 0.00 51.96 52.94 3lyl s ALA 188 Cb -0.14 -3.60 0.00 0.00 0.00 0.00 0.00 23.12 19.38 3lyl s ALA 188 CO 0.01 -0.85 0.00 -2.37 0.00 0.00 0.00 175.76 172.55 3lyl n THR 189 N 4.37 0.00 -1.69 0.00 5.66 -1.26 -4.18 114.28 117.18 3lyl n THR 189 Ca 0.13 0.00 -0.01 0.00 -3.05 0.00 0.00 64.05 61.13 3lyl n THR 189 Cb 0.42 -0.23 0.00 0.00 -1.55 0.00 0.00 70.33 68.97 3lyl n THR 189 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 3lyl n LYS 194 N -1.95 -0.16 -2.80 1.09 4.81 -1.26 -5.07 118.16 112.83 3lyl n LYS 194 Ca 0.00 0.04 -0.41 0.00 -0.87 0.00 0.00 58.31 57.07 3lyl n LYS 194 Cb 0.23 -1.92 -0.04 0.00 0.02 0.00 0.00 35.03 33.31 3lyl n LYS 194 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3lyl s LEU 195 N -2.93 4.43 0.63 3.14 1.43 -1.26 -5.05 118.68 119.07 3lyl s LEU 195 Ca 0.02 1.63 -0.14 0.00 -1.03 0.00 0.00 54.13 54.61 3lyl s LEU 195 Cb -0.00 -3.47 -0.02 0.00 0.03 0.00 0.00 46.19 42.73 3lyl s LEU 195 CO 0.04 -0.11 1.06 0.42 0.23 0.00 0.00 176.35 177.99 3lyl s THR 196 N 0.37 3.78 0.34 5.49 -4.23 -1.26 -4.87 115.64 115.25 3lyl s THR 196 Ca 0.46 0.77 0.03 0.00 -1.18 0.00 0.00 61.69 61.78 3lyl s THR 196 Cb -0.22 -3.34 0.19 0.00 1.34 0.00 0.00 72.50 70.48 3lyl s THR 196 CO 0.27 -0.56 1.92 0.44 -0.54 0.00 0.00 174.62 176.14 3lyl h ASP 197 N 0.11 0.60 0.17 3.99 5.19 -1.98 -0.29 116.42 124.21 3lyl h ASP 197 Ca -0.46 -0.08 -0.01 0.00 -0.62 0.00 0.00 57.03 55.86 3lyl h ASP 197 Cb 1.22 -0.15 0.00 0.00 0.18 0.00 0.00 39.33 40.58 3lyl h ASP 197 CO 0.57 0.57 -0.08 -0.08 -3.12 0.00 0.00 179.24 177.10 3lyl h GLU 198 N 0.65 -0.22 -0.52 3.56 4.81 -1.98 0.17 114.58 121.05 3lyl h GLU 198 Ca 0.15 0.01 0.07 0.00 -0.13 0.00 0.00 59.36 59.46 3lyl h GLU 198 Cb 0.18 0.05 -0.06 0.00 0.63 0.00 0.00 28.75 29.55 3lyl h GLU 198 CO -0.01 -0.05 0.21 1.96 -0.73 0.00 0.00 179.01 180.39 3lyl h GLN 199 N -0.34 0.40 -0.97 1.92 4.20 -1.83 0.48 115.11 118.97 3lyl h GLN 199 Ca -0.02 -0.02 0.05 0.00 0.06 0.00 0.00 58.65 58.71 3lyl h GLN 199 Cb 0.26 -0.09 -0.06 0.00 0.30 0.00 0.00 27.48 27.89 3lyl h GLN 199 CO 0.04 0.26 0.63 -0.22 -0.67 0.00 0.00 178.83 178.87 3lyl h LYS 200 N 0.41 1.14 -0.30 1.46 3.64 -0.83 0.12 116.57 122.20 3lyl h LYS 200 Ca 0.25 -0.07 -0.07 0.00 -1.27 0.00 0.00 60.65 59.49 3lyl h LYS 200 Cb 0.24 -0.26 -0.01 0.00 -0.41 0.00 0.00 32.23 31.79 3lyl h LYS 200 CO -0.23 0.76 -0.10 1.03 -2.27 0.00 0.00 179.45 178.64 3lyl h SER 201 N 1.18 0.61 -0.91 4.20 0.87 0.11 -1.14 113.55 118.47 3lyl h SER 201 Ca 0.40 -0.38 0.04 0.00 -1.23 0.00 0.00 61.79 60.63 3lyl h SER 201 Cb 0.09 -0.17 -0.06 0.00 -0.44 0.00 0.00 62.40 61.82 3lyl h SER 201 CO -0.15 0.85 0.59 -0.26 -0.53 0.00 0.00 176.83 177.33 3lyl h PHE 202 N 0.37 1.10 -0.46 2.24 0.05 0.43 -0.35 116.94 120.31 3lyl h PHE 202 Ca 0.07 0.03 0.06 0.00 3.82 0.00 0.00 57.97 61.95 3lyl h PHE 202 Cb 0.60 -0.36 -0.05 0.00 2.00 0.00 0.00 35.95 38.14 3lyl h PHE 202 CO 0.05 0.61 0.18 0.82 -0.18 0.00 0.00 178.31 179.79 3lyl h ILE 203 N 1.12 0.87 0.00 -0.55 1.08 -0.58 0.25 117.51 119.70 3lyl h ILE 203 Ca 0.37 -0.12 -0.06 0.00 -0.39 0.00 0.00 64.86 64.65 3lyl h ILE 203 Cb 0.06 0.48 -0.01 0.00 -3.07 0.00 0.00 36.82 34.28 3lyl h ILE 203 CO -0.14 0.07 -0.31 0.00 -0.69 0.00 0.00 178.15 177.08 3lyl h ALA 204 N 1.29 1.17 0.00 1.87 0.00 0.17 -3.10 119.26 120.66 3lyl h ALA 204 Ca 0.21 -0.28 -0.14 0.00 0.00 0.00 0.00 54.91 54.70 3lyl h ALA 204 Cb 0.20 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 3lyl h ALA 204 CO -0.21 0.39 -1.66 0.25 0.00 0.00 0.00 179.25 178.02 3lyl n THR 205 N -3.71 0.53 0.06 0.00 -2.24 -0.36 -4.74 114.28 103.81 3lyl n THR 205 Ca -0.01 -0.39 0.10 0.00 -2.27 0.00 0.00 64.05 61.47 3lyl n THR 205 Cb 0.41 -0.47 -0.15 0.00 -2.10 0.00 0.00 70.33 68.02 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 -2.26 0.60 -3.54 -0.78 5.02 0.84 -4.86 118.16 113.19 3lyl n LYS 206 Ca -0.13 -0.16 -0.38 0.00 -2.02 0.00 0.00 58.31 55.62 3lyl n LYS 206 Cb 0.70 -1.45 -0.10 0.00 -0.02 0.00 0.00 35.03 34.16 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 -3.30 5.28 0.26 -0.18 1.01 -1.17 -4.79 121.20 118.31 3lyl s ILE 207 Ca -0.06 0.32 -0.01 0.00 0.00 0.00 0.00 60.65 60.91 3lyl s ILE 207 Cb 0.12 -3.58 0.25 0.00 0.01 0.00 0.00 42.46 39.26 3lyl s ILE 207 CO 0.80 0.25 1.79 -0.65 0.00 0.00 0.00 174.94 177.13 3lyl h PRO 208 N 8.03 0.72 0.00 2.79 0.11 -1.85 0.21 132.00 142.01 3lyl h PRO 208 Ca -0.35 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.72 3lyl h PRO 208 Cb 1.18 -0.16 0.00 0.00 0.11 0.00 0.00 31.00 32.12 3lyl h PRO 208 CO 0.61 0.48 -0.24 0.66 -0.21 0.00 0.00 178.00 179.30 3lyl h SER 209 N 0.74 0.00 -0.11 -2.05 4.64 -1.94 -3.47 113.55 111.36 3lyl h SER 209 Ca 0.46 -0.02 -0.05 0.00 -0.47 0.00 0.00 61.79 61.72 3lyl h SER 209 Cb 0.57 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.64 3lyl h SER 209 CO -0.32 0.01 -0.04 0.61 -0.87 0.00 0.00 176.83 176.22 3lyl n GLY 210 N 1.18 0.55 3.65 -0.77 0.00 0.73 -5.00 105.19 105.52 3lyl n GLY 210 Ca 0.03 -0.33 -0.35 0.00 0.00 0.00 0.00 46.02 45.37 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 -1.32 3.39 0.49 1.61 -0.21 -1.26 -4.70 119.66 117.66 3lyl s GLN 211 Ca 0.00 -0.39 -0.20 0.00 0.02 0.00 0.00 55.36 54.79 3lyl s GLN 211 Cb 0.00 -2.95 -0.08 0.00 1.00 0.00 0.00 33.01 30.98 3lyl s GLN 211 CO 0.00 0.52 1.02 -1.50 -2.12 0.00 0.00 175.29 173.20 3lyl s ILE 212 N -0.35 3.96 0.43 1.08 2.07 -1.26 -4.94 121.20 122.20 3lyl s ILE 212 Ca 0.07 1.16 -0.05 0.00 -1.41 0.00 0.00 60.65 60.42 3lyl s ILE 212 Cb -0.12 -3.49 0.10 0.00 0.13 0.00 0.00 42.46 39.07 3lyl s ILE 212 CO 0.02 -0.32 0.59 0.61 -1.91 0.00 0.00 174.94 173.93 3lyl n GLY 213 N -0.52 -0.57 3.27 1.50 0.00 0.04 -4.80 105.19 104.11 3lyl n GLY 213 Ca 0.09 -1.80 -0.17 0.00 0.00 0.00 0.00 46.02 44.14 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 -4.16 1.12 0.41 1.61 -1.05 -1.26 -0.99 118.70 114.37 3lyl s GLU 214 Ca 0.35 -1.40 0.15 0.00 -0.15 0.00 0.00 54.97 53.92 3lyl s GLU 214 Cb -0.01 -0.88 1.02 0.00 -0.44 0.00 0.00 34.13 33.81 3lyl s GLU 214 CO 0.24 0.15 1.87 -1.35 0.95 0.00 0.00 175.26 177.12 3lyl h PRO 215 N 3.03 0.46 -0.46 -4.83 0.11 -1.92 0.64 132.00 129.03 3lyl h PRO 215 Ca -0.38 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 65.69 3lyl h PRO 215 Cb 1.20 -0.10 -0.02 0.00 0.11 0.00 0.00 31.00 32.19 3lyl h PRO 215 CO 0.58 0.30 0.26 0.87 -0.21 0.00 0.00 178.00 179.80 3lyl h LYS 216 N 0.47 0.61 -0.79 1.05 1.57 -1.95 -1.35 116.57 116.18 3lyl h LYS 216 Ca 0.45 -0.05 0.14 0.00 -1.87 0.00 0.00 60.65 59.32 3lyl h LYS 216 Cb 1.01 -0.13 -0.09 0.00 0.08 0.00 0.00 32.23 33.09 3lyl h LYS 216 CO -0.18 0.44 0.36 -0.44 -0.57 0.00 0.00 179.45 179.06 3lyl h ASP 217 N 0.63 0.39 0.11 0.86 3.32 -1.27 -0.15 116.42 120.30 3lyl h ASP 217 Ca 0.16 0.10 -0.29 0.00 0.02 0.00 0.00 57.03 57.02 3lyl h ASP 217 Cb -0.01 0.05 0.03 0.00 0.22 0.00 0.00 39.33 39.62 3lyl h ASP 217 CO -0.03 0.15 -1.22 0.40 -1.72 0.00 0.00 179.24 176.83 3lyl h ILE 218 N 0.52 1.28 -0.86 0.35 1.08 -1.39 -3.17 117.51 115.32 3lyl h ILE 218 Ca 0.43 -2.43 -0.01 0.00 -0.39 0.00 0.00 64.86 62.47 3lyl h ILE 218 Cb 0.64 2.66 -0.04 0.00 -3.07 0.00 0.00 36.82 37.01 3lyl h ILE 218 CO -0.38 0.74 0.51 0.00 -0.69 0.00 0.00 178.15 178.33 3lyl h ALA 219 N 0.29 1.10 -0.71 1.87 0.00 -0.94 -0.70 119.26 120.18 3lyl h ALA 219 Ca -0.18 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.59 3lyl h ALA 219 Cb 1.89 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 19.30 3lyl h ALA 219 CO 0.23 0.57 0.32 0.00 0.00 0.00 0.00 179.25 180.38 3lyl h ALA 220 N 1.28 0.91 -0.27 0.00 0.00 -1.11 0.70 119.26 120.77 3lyl h ALA 220 Ca 0.31 -0.16 -0.06 0.00 0.00 0.00 0.00 54.91 55.00 3lyl h ALA 220 Cb -0.03 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.47 3lyl h ALA 220 CO -0.06 0.49 -0.07 0.00 0.00 0.00 0.00 179.25 179.61 3lyl h ALA 221 N 1.15 0.38 -0.32 0.00 0.00 -1.47 0.98 119.26 119.99 3lyl h ALA 221 Ca 0.24 -0.28 0.02 0.00 0.00 0.00 0.00 54.91 54.89 3lyl h ALA 221 Cb 0.15 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 3lyl h ALA 221 CO -0.03 0.19 0.17 0.28 0.00 0.00 0.00 179.25 179.86 3lyl h VAL 222 N 0.28 1.00 -0.57 0.00 2.07 -1.00 -1.50 116.25 116.52 3lyl h VAL 222 Ca 0.07 -0.12 -0.05 0.00 0.82 0.00 0.00 66.70 67.42 3lyl h VAL 222 Cb 0.55 0.62 -0.03 0.00 -1.52 0.00 0.00 31.29 30.92 3lyl h VAL 222 CO 0.03 0.06 0.16 0.00 0.02 0.00 0.00 177.57 177.84 3lyl h ALA 223 N 1.16 1.21 -0.04 1.67 0.00 -0.70 -0.66 119.26 121.90 3lyl h ALA 223 Ca 0.13 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 3lyl h ALA 223 Cb 0.04 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.59 3lyl h ALA 223 CO -0.08 0.55 0.02 0.35 0.00 0.00 0.00 179.25 180.09 3lyl h PHE 224 N 0.84 0.07 -0.15 0.00 3.57 -0.53 -2.15 116.94 118.59 3lyl h PHE 224 Ca 0.19 -0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.70 3lyl h PHE 224 Cb 0.27 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 3lyl h PHE 224 CO 0.02 0.18 0.10 -0.07 -2.23 0.00 0.00 178.31 176.31 3lyl h LEU 225 N -0.07 0.12 -0.12 0.59 3.38 -1.02 -2.17 115.31 116.01 3lyl h LEU 225 Ca 0.01 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 3lyl h LEU 225 Cb 0.14 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 40.86 3lyl h LEU 225 CO -0.00 0.08 0.00 0.00 0.09 0.00 0.00 178.44 178.61 3lyl h ALA 226 N 1.92 1.00 -2.34 1.53 0.00 -0.69 -3.44 119.26 117.24 3lyl h ALA 226 Ca 0.06 0.00 -0.51 0.00 0.00 0.00 0.00 54.91 54.46 3lyl h ALA 226 Cb 0.07 0.00 0.08 0.00 0.00 0.00 0.00 17.79 17.93 3lyl h ALA 226 CO -0.01 0.00 0.39 -1.54 0.00 0.00 0.00 179.25 178.09 3lyl s SER 227 N -4.75 5.79 0.48 0.00 1.04 -0.82 -4.94 113.70 110.51 3lyl s SER 227 Ca 0.09 1.55 0.22 0.00 0.48 0.00 0.00 55.95 58.29 3lyl s SER 227 Cb 0.11 -2.49 1.24 0.00 0.10 0.00 0.00 66.02 64.98 3lyl s SER 227 CO 0.58 -1.16 2.02 -0.08 0.98 0.00 0.00 173.24 175.58 3lyl h GLU 228 N -0.41 0.00 0.00 4.02 4.57 -1.89 -2.66 114.58 118.22 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 1.20 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.79 3lyl h GLU 228 CO 0.59 0.17 0.00 -0.85 -1.18 0.00 0.00 179.01 177.74 3lyl n GLU 229 N -3.89 0.04 -0.88 1.92 0.28 -1.26 -2.21 120.64 114.64 3lyl n GLU 229 Ca -0.02 0.23 0.05 0.00 -0.16 0.00 0.00 57.16 57.26 3lyl n GLU 229 Cb 0.26 -1.57 0.38 0.00 1.43 0.00 0.00 31.44 31.93 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 -1.56 3.93 0.20 -1.84 0.00 -1.00 -4.61 120.51 115.63 3lyl n ALA 230 Ca 0.04 -1.89 0.18 0.00 0.00 0.00 0.00 53.44 51.78 3lyl n ALA 230 Cb 0.23 -1.14 0.83 0.00 0.00 0.00 0.00 19.45 19.37 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 3.68 0.00 -0.69 0.00 2.10 -1.60 -1.32 116.57 118.74 3lyl h LYS 231 Ca 0.03 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.68 3lyl h LYS 231 Cb 1.97 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.30 3lyl h LYS 231 CO 0.51 0.00 0.00 0.98 -2.00 0.00 0.00 179.45 178.94 3lyl n TYR 232 N -3.60 0.92 -3.68 0.07 9.36 -1.26 -4.81 117.16 114.16 3lyl n TYR 232 Ca 0.02 -0.48 -0.39 0.00 3.32 0.00 0.00 57.90 60.38 3lyl n TYR 232 Cb 0.40 -0.00 -0.12 0.00 -0.63 0.00 0.00 39.34 38.98 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 -1.04 4.27 0.04 2.97 1.01 -0.50 -5.08 121.20 122.87 3lyl s ILE 233 Ca 0.47 -0.75 -0.11 0.00 0.00 0.00 0.00 60.65 60.26 3lyl s ILE 233 Cb 0.25 -3.29 0.01 0.00 0.01 0.00 0.00 42.46 39.44 3lyl s ILE 233 CO 0.33 -0.06 0.23 0.28 0.00 0.00 0.00 174.94 175.72 3lyl s THR 234 N 1.53 0.10 -0.51 2.92 -1.32 -1.26 -4.64 115.64 112.46 3lyl s THR 234 Ca 0.02 -0.79 0.00 0.00 -1.21 0.00 0.00 61.69 59.72 3lyl s THR 234 Cb -0.18 -0.87 0.00 0.00 -1.51 0.00 0.00 72.50 69.93 3lyl s THR 234 CO 0.05 -0.43 0.00 0.61 -2.21 0.00 0.00 174.62 172.63 3lyl n GLY 235 N 0.73 0.73 3.77 6.08 0.00 0.80 -4.95 105.19 112.35 3lyl n GLY 235 Ca -0.19 -0.45 -0.22 0.00 0.00 0.00 0.00 46.02 45.15 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 -1.94 2.72 -0.22 1.61 -1.52 -1.25 -4.70 119.66 114.36 3lyl s GLN 236 Ca 0.00 -1.19 0.02 0.00 -1.95 0.00 0.00 55.36 52.24 3lyl s GLN 236 Cb 0.00 -2.43 0.04 0.00 -0.22 0.00 0.00 33.01 30.40 3lyl s GLN 236 CO 0.00 0.36 -0.13 0.99 -0.25 0.00 0.00 175.29 176.26 3lyl s THR 237 N -2.21 1.98 -0.39 -0.19 2.01 -1.26 -0.61 115.64 114.98 3lyl s THR 237 Ca 0.33 -1.26 -0.16 0.00 0.31 0.00 0.00 61.69 60.90 3lyl s THR 237 Cb -0.07 -2.00 0.01 0.00 0.01 0.00 0.00 72.50 70.45 3lyl s THR 237 CO 0.24 0.18 0.40 -0.22 -0.69 0.00 0.00 174.62 174.52 3lyl s LEU 238 N 1.24 4.72 -0.27 4.42 2.96 0.99 -4.93 118.68 127.80 3lyl s LEU 238 Ca -0.03 -0.52 -0.22 0.00 -0.22 0.00 0.00 54.13 53.14 3lyl s LEU 238 Cb -0.17 -2.35 -0.01 0.00 0.50 0.00 0.00 46.19 44.16 3lyl s LEU 238 CO -0.08 -0.47 0.74 -1.00 -1.32 0.00 0.00 176.35 174.21 3lyl s HIS 239 N 2.05 3.26 -0.69 5.38 3.76 -1.26 -1.06 115.29 126.73 3lyl s HIS 239 Ca 0.11 0.89 -0.00 0.00 -0.15 0.00 0.00 55.06 55.91 3lyl s HIS 239 Cb -0.17 -3.03 0.17 0.00 1.11 0.00 0.00 32.58 30.66 3lyl s HIS 239 CO 0.13 -0.44 0.51 0.08 -0.85 0.00 0.00 174.74 174.17 3lyl s VAL 240 N 2.75 3.57 0.00 -0.90 1.01 -0.40 -4.87 120.40 121.57 3lyl s VAL 240 Ca 0.30 -3.48 0.00 0.00 0.00 0.00 0.00 61.98 58.81 3lyl s VAL 240 Cb -0.15 -3.31 0.00 0.00 0.00 0.00 0.00 36.38 32.92 3lyl s VAL 240 CO 0.10 -0.94 0.72 -0.46 0.00 0.00 0.00 175.10 174.51 3lyl n ASN 241 N 2.87 0.00 0.00 3.32 0.23 -1.26 -1.12 115.26 119.29 3lyl n ASN 241 Ca 0.13 -1.50 0.00 0.00 -0.53 0.00 0.00 54.58 52.68 3lyl n ASN 241 Cb 0.36 -0.10 0.00 0.00 -2.08 0.00 0.00 39.78 37.96 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 0.31 0.12 4.83 0.00 -1.26 -4.67 105.19 104.51 3lyl n GLY 242 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.23 0.51 1.15 -0.02 0.00 -1.26 -4.03 105.19 100.30 3lyl n GLY 243 Ca 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.40 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 -0.04 -0.53 -1.98 1.61 9.36 -1.26 -4.72 117.16 119.60 3lyl n TYR 245 Ca 0.00 0.28 0.00 0.00 3.32 0.00 0.00 57.90 61.50 3lyl n TYR 245 Cb 0.00 -0.57 0.00 0.00 -0.63 0.00 0.00 39.34 38.14 3lyl n TYR 245 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08