#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 3.16 -4.66 1.04 4.77 -0.56 -4.73 117.00 116.02 3lyl n LEU 3 Ca 0.00 -1.63 -0.43 0.00 -0.03 0.00 0.00 56.01 53.92 3lyl n LEU 3 Cb 0.00 -0.24 -0.01 0.00 -2.33 0.00 0.00 43.42 40.84 3lyl n LEU 3 CO 0.00 0.72 0.78 0.59 -1.33 0.00 0.00 177.39 178.15 3lyl n ASN 4 N 1.12 2.21 0.00 -1.43 3.02 -1.21 -1.26 115.26 117.70 3lyl n ASN 4 Ca 0.16 1.19 0.00 0.00 -0.03 0.00 0.00 54.58 55.90 3lyl n ASN 4 Cb 0.51 -1.41 0.00 0.00 -0.61 0.00 0.00 39.78 38.27 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 0.60 0.00 -3.20 3.52 -0.58 -1.26 -4.94 120.64 114.78 3lyl n GLU 5 Ca 0.06 0.00 -0.32 0.00 -0.42 0.00 0.00 57.16 56.49 3lyl n GLU 5 Cb 0.35 -2.57 -0.05 0.00 -0.57 0.00 0.00 31.44 28.60 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 -0.12 3.88 -0.17 3.49 -0.14 -0.39 -4.97 119.74 121.32 3lyl s LYS 6 Ca 0.00 0.47 -0.01 0.00 -1.36 0.00 0.00 55.97 55.07 3lyl s LYS 6 Cb 0.00 -2.51 -0.00 0.00 -1.68 0.00 0.00 37.83 33.64 3lyl s LYS 6 CO 0.00 0.19 -0.12 0.08 -0.76 0.00 0.00 175.35 174.73 3lyl s VAL 7 N -1.99 2.84 0.04 3.17 1.01 -1.26 -1.08 120.40 123.13 3lyl s VAL 7 Ca 0.51 -0.70 0.04 0.00 0.00 0.00 0.00 61.98 61.83 3lyl s VAL 7 Cb -0.11 -2.23 -0.04 0.00 0.00 0.00 0.00 36.38 34.01 3lyl s VAL 7 CO 0.21 0.49 -0.06 0.00 0.00 0.00 0.00 175.10 175.75 3lyl s ALA 8 N 1.00 3.06 -0.18 5.51 0.00 0.01 -0.72 121.76 130.44 3lyl s ALA 8 Ca -0.01 -1.08 0.00 0.00 0.00 0.00 0.00 51.96 50.87 3lyl s ALA 8 Cb -0.15 -1.10 0.01 0.00 0.00 0.00 0.00 23.12 21.88 3lyl s ALA 8 CO -0.02 0.64 -0.17 -1.17 0.00 0.00 0.00 175.76 175.04 3lyl s LEU 9 N -1.72 2.31 -0.26 0.00 2.96 0.20 -0.48 118.68 121.69 3lyl s LEU 9 Ca 0.19 -0.58 -0.02 0.00 -0.22 0.00 0.00 54.13 53.51 3lyl s LEU 9 Cb -0.11 -1.53 0.03 0.00 0.50 0.00 0.00 46.19 45.07 3lyl s LEU 9 CO 0.11 0.01 -0.05 -0.69 -1.32 0.00 0.00 176.35 174.41 3lyl s VAL 10 N 1.22 2.87 0.26 1.68 1.01 -0.16 -0.37 120.40 126.92 3lyl s VAL 10 Ca 0.03 -1.10 -0.29 0.00 0.00 0.00 0.00 61.98 60.62 3lyl s VAL 10 Cb -0.14 -2.49 -0.09 0.00 0.00 0.00 0.00 36.38 33.66 3lyl s VAL 10 CO -0.09 0.14 0.97 0.42 0.00 0.00 0.00 175.10 176.55 3lyl s THR 11 N 1.31 3.99 -1.01 3.92 -4.23 -1.03 -1.88 115.64 116.71 3lyl s THR 11 Ca -0.01 1.93 -0.04 0.00 -1.18 0.00 0.00 61.69 62.39 3lyl s THR 11 Cb -0.17 -4.21 -0.05 0.00 1.34 0.00 0.00 72.50 69.41 3lyl s THR 11 CO -0.04 0.41 0.88 0.61 -0.54 0.00 0.00 174.62 175.94 3lyl n GLY 12 N 1.28 -0.84 1.21 3.99 0.00 -1.00 -3.23 105.19 106.58 3lyl n GLY 12 Ca -0.01 0.41 0.12 0.00 0.00 0.00 0.00 46.02 46.54 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 -3.31 2.41 -0.04 4.61 0.00 -0.57 -4.06 120.51 119.55 3lyl n ALA 13 Ca -0.12 -1.08 -0.08 0.00 0.00 0.00 0.00 53.44 52.16 3lyl n ALA 13 Cb 0.62 -0.91 -0.02 0.00 0.00 0.00 0.00 19.45 19.14 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 4.30 -0.40 -2.76 0.00 0.02 -1.89 -2.96 113.55 109.86 3lyl h SER 14 Ca 0.00 0.09 -0.12 0.00 -0.84 0.00 0.00 61.79 60.92 3lyl h SER 14 Cb 0.96 0.21 -0.02 0.00 0.14 0.00 0.00 62.40 63.69 3lyl h SER 14 CO 0.00 -0.16 0.00 -2.11 -1.14 0.00 0.00 176.83 173.42 3lyl n ARG 15 N -5.28 0.53 0.00 3.45 1.85 -1.26 -4.67 116.66 111.27 3lyl n ARG 15 Ca -0.02 -1.60 0.00 0.00 -1.00 0.00 0.00 57.85 55.24 3lyl n ARG 15 Cb 0.20 1.68 0.00 0.00 -1.05 0.00 0.00 32.46 33.28 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 -0.35 2.33 0.24 2.89 0.00 -1.26 -2.65 105.19 106.39 3lyl n GLY 16 Ca -0.02 -0.37 0.02 0.00 0.00 0.00 0.00 46.02 45.66 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 0.55 -0.18 -0.61 2.04 -1.91 -2.24 117.51 115.17 3lyl h ILE 17 Ca 0.00 -0.07 0.04 0.00 1.00 0.00 0.00 64.86 65.83 3lyl h ILE 17 Cb 0.00 0.32 -0.04 0.00 -0.74 0.00 0.00 36.82 36.36 3lyl h ILE 17 CO 0.00 0.04 -0.07 1.23 0.00 0.00 0.00 178.15 179.34 3lyl h GLY 18 N 0.22 0.09 0.98 5.37 0.00 -1.65 -0.48 103.07 107.60 3lyl h GLY 18 Ca 0.35 0.10 -0.05 0.00 0.00 0.00 0.00 47.33 47.72 3lyl h GLY 18 CO -0.48 -0.10 0.10 -2.75 0.00 0.00 0.00 176.54 173.32 3lyl h PHE 19 N -0.05 0.85 -0.18 5.60 3.04 -1.28 -1.51 116.94 123.41 3lyl h PHE 19 Ca 0.10 -0.11 -0.07 0.00 3.98 0.00 0.00 57.97 61.86 3lyl h PHE 19 Cb 0.19 -0.24 -0.01 0.00 2.56 0.00 0.00 35.95 38.45 3lyl h PHE 19 CO -0.23 0.77 -0.21 0.93 -2.02 0.00 0.00 178.31 177.54 3lyl h GLU 20 N 0.68 0.31 -0.14 1.11 4.39 -1.16 0.28 114.58 120.06 3lyl h GLU 20 Ca 0.15 -0.10 -0.01 0.00 0.34 0.00 0.00 59.36 59.74 3lyl h GLU 20 Cb 0.36 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 28.98 3lyl h GLU 20 CO 0.01 0.52 0.04 0.28 -1.16 0.00 0.00 179.01 178.70 3lyl h VAL 21 N 0.29 1.19 -0.47 3.13 2.07 -0.85 0.14 116.25 121.75 3lyl h VAL 21 Ca 0.05 -0.60 0.06 0.00 0.82 0.00 0.00 66.70 67.03 3lyl h VAL 21 Cb 0.55 1.32 -0.05 0.00 -1.52 0.00 0.00 31.29 31.58 3lyl h VAL 21 CO 0.04 0.18 0.15 0.00 0.02 0.00 0.00 177.57 177.96 3lyl h ALA 22 N 0.85 0.56 -0.44 1.67 0.00 -0.76 -0.49 119.26 120.64 3lyl h ALA 22 Ca 0.05 0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 3lyl h ALA 22 Cb 0.24 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 3lyl h ALA 22 CO -0.00 -0.24 0.27 1.25 0.00 0.00 0.00 179.25 180.53 3lyl h HIS 23 N 0.32 0.57 -0.68 0.00 6.17 -0.72 -1.91 115.15 118.89 3lyl h HIS 23 Ca 0.22 0.00 -0.05 0.00 0.71 0.00 0.00 60.37 61.26 3lyl h HIS 23 Cb 0.24 -0.19 -0.03 0.00 2.52 0.00 0.00 27.41 29.95 3lyl h HIS 23 CO -0.17 0.39 0.24 0.00 0.71 0.00 0.00 177.93 179.11 3lyl h ALA 24 N 1.13 1.14 -0.18 5.26 0.00 -0.24 -2.04 119.26 124.32 3lyl h ALA 24 Ca 0.16 -0.19 -0.10 0.00 0.00 0.00 0.00 54.91 54.77 3lyl h ALA 24 Cb -0.02 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.50 3lyl h ALA 24 CO -0.03 0.61 -0.29 -0.07 0.00 0.00 0.00 179.25 179.47 3lyl h LEU 25 N 1.00 0.57 -1.24 0.00 3.38 -0.91 -3.07 115.31 115.04 3lyl h LEU 25 Ca 0.23 -0.53 0.03 0.00 0.09 0.00 0.00 57.88 57.70 3lyl h LEU 25 Cb 0.24 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 40.78 3lyl h LEU 25 CO -0.01 0.99 0.52 0.00 0.09 0.00 0.00 178.44 180.03 3lyl h ALA 26 N 0.60 1.49 0.00 1.53 0.00 -1.24 -0.25 119.26 121.40 3lyl h ALA 26 Ca 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 3lyl h ALA 26 Cb 0.87 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 3lyl h ALA 26 CO 0.07 0.44 -0.04 0.77 0.00 0.00 0.00 179.25 180.49 3lyl h SER 27 N 1.01 0.00 -0.10 0.00 0.02 -1.33 0.28 113.55 113.42 3lyl h SER 27 Ca 0.31 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.26 3lyl h SER 27 Cb -0.01 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.53 3lyl h SER 27 CO -0.08 0.04 0.00 0.29 -1.14 0.00 0.00 176.83 175.93 3lyl n LYS 28 N -3.60 1.80 0.00 3.45 5.02 -0.14 -4.93 118.16 119.76 3lyl n LYS 28 Ca -0.02 -1.18 0.00 0.00 -2.02 0.00 0.00 58.31 55.08 3lyl n LYS 28 Cb 0.14 -1.45 0.00 0.00 -0.02 0.00 0.00 35.03 33.70 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 1.19 0.72 3.77 0.72 0.00 0.98 -1.50 105.19 111.08 3lyl n GLY 29 Ca 0.17 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.81 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 3.17 -0.17 4.61 0.00 -0.99 -3.74 121.76 122.64 3lyl s ALA 30 Ca 0.00 0.91 -0.29 0.00 0.00 0.00 0.00 51.96 52.57 3lyl s ALA 30 Cb 0.00 -3.35 -0.00 0.00 0.00 0.00 0.00 23.12 19.76 3lyl s ALA 30 CO 0.00 -0.42 1.07 0.99 0.00 0.00 0.00 175.76 177.40 3lyl s THR 31 N -1.43 4.63 -0.19 0.00 2.01 -0.24 -4.12 115.64 116.30 3lyl s THR 31 Ca 0.56 1.94 -0.04 0.00 0.31 0.00 0.00 61.69 64.46 3lyl s THR 31 Cb -0.29 -4.25 -0.02 0.00 0.01 0.00 0.00 72.50 67.95 3lyl s THR 31 CO 0.37 -0.10 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.48 3lyl s VAL 32 N 2.79 3.75 -0.28 3.82 1.01 -0.69 -0.81 120.40 130.00 3lyl s VAL 32 Ca 0.48 -0.38 -0.10 0.00 0.00 0.00 0.00 61.98 61.97 3lyl s VAL 32 Cb -0.18 -2.68 -0.04 0.00 0.00 0.00 0.00 36.38 33.48 3lyl s VAL 32 CO 0.12 0.44 0.17 -0.69 0.00 0.00 0.00 175.10 175.14 3lyl s VAL 33 N 0.96 5.02 0.11 2.92 1.01 0.37 -1.19 120.40 129.60 3lyl s VAL 33 Ca 0.01 -0.01 0.07 0.00 0.00 0.00 0.00 61.98 62.05 3lyl s VAL 33 Cb -0.14 -3.42 -0.04 0.00 0.00 0.00 0.00 36.38 32.77 3lyl s VAL 33 CO 0.01 0.22 -0.10 -0.83 0.00 0.00 0.00 175.10 174.40 3lyl s GLY 34 N 1.71 1.79 0.12 4.51 0.00 0.52 -0.99 107.32 114.99 3lyl s GLY 34 Ca 0.07 -1.25 0.10 0.00 0.00 0.00 0.00 44.72 43.63 3lyl s GLY 34 CO 0.09 -1.23 -0.22 -0.51 0.00 0.00 0.00 173.10 171.23 3lyl s THR 35 N -1.22 2.57 0.08 0.90 -4.23 -0.79 -1.30 115.64 111.66 3lyl s THR 35 Ca 0.21 -1.60 -0.00 0.00 -1.18 0.00 0.00 61.69 59.12 3lyl s THR 35 Cb -0.11 -2.16 -0.04 0.00 1.34 0.00 0.00 72.50 71.53 3lyl s THR 35 CO 0.14 0.11 -0.02 0.00 -0.54 0.00 0.00 174.62 174.31 3lyl s ALA 36 N -1.09 0.71 -1.04 3.99 0.00 -0.78 -1.51 121.76 122.05 3lyl s ALA 36 Ca 0.16 -1.31 0.29 0.00 0.00 0.00 0.00 51.96 51.10 3lyl s ALA 36 Cb -0.10 0.40 1.20 0.00 0.00 0.00 0.00 23.12 24.61 3lyl s ALA 36 CO 0.08 -0.37 1.89 0.25 0.00 0.00 0.00 175.76 177.61 3lyl n THR 37 N 0.02 0.00 -4.37 0.00 -2.24 -1.26 -0.55 114.28 105.89 3lyl n THR 37 Ca -0.11 -0.00 -0.20 0.00 -2.27 0.00 0.00 64.05 61.46 3lyl n THR 37 Cb 0.62 -0.43 -0.13 0.00 -2.10 0.00 0.00 70.33 68.28 3lyl n THR 37 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 3lyl s SER 38 N -2.96 1.67 0.46 3.42 0.15 -1.26 -4.72 113.70 110.45 3lyl s SER 38 Ca 0.15 -0.45 0.15 0.00 0.70 0.00 0.00 55.95 56.50 3lyl s SER 38 Cb 0.19 -0.11 1.06 0.00 -1.71 0.00 0.00 66.02 65.45 3lyl s SER 38 CO 0.54 0.04 2.02 -0.61 1.20 0.00 0.00 173.24 176.42 3lyl h GLN 39 N 4.96 0.00 -0.21 5.44 5.75 -1.96 -1.30 115.11 127.79 3lyl h GLN 39 Ca -0.38 0.00 -0.16 0.00 -0.15 0.00 0.00 58.65 57.96 3lyl h GLN 39 Cb 1.18 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.73 3lyl h GLN 39 CO 0.44 0.16 -0.51 0.00 -2.65 0.00 0.00 178.83 176.26 3lyl h ALA 40 N 1.84 0.34 0.00 3.38 0.00 -1.99 -2.65 119.26 120.20 3lyl h ALA 40 Ca -0.00 -0.50 -0.11 0.00 0.00 0.00 0.00 54.91 54.30 3lyl h ALA 40 Cb 0.28 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 3lyl h ALA 40 CO 0.02 0.53 -0.54 0.77 0.00 0.00 0.00 179.25 180.03 3lyl h SER 41 N 0.43 0.00 -0.25 0.00 0.02 -1.90 -1.48 113.55 110.38 3lyl h SER 41 Ca -0.00 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.91 3lyl h SER 41 Cb 1.13 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.66 3lyl h SER 41 CO 0.11 0.54 0.02 0.00 -1.14 0.00 0.00 176.83 176.36 3lyl h ALA 42 N 1.46 0.33 -0.10 3.77 0.00 -1.25 -1.16 119.26 122.31 3lyl h ALA 42 Ca -0.01 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.69 3lyl h ALA 42 Cb 0.99 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.69 3lyl h ALA 42 CO 0.07 0.04 0.03 0.93 0.00 0.00 0.00 179.25 180.31 3lyl h GLU 43 N 0.21 0.16 -1.00 0.00 5.08 -1.37 -2.43 114.58 115.24 3lyl h GLU 43 Ca 0.07 -0.04 0.16 0.00 -1.00 0.00 0.00 59.36 58.56 3lyl h GLU 43 Cb 0.37 -0.02 -0.10 0.00 0.50 0.00 0.00 28.75 29.50 3lyl h GLU 43 CO 0.01 0.33 0.62 -0.22 -1.00 0.00 0.00 179.01 178.75 3lyl h LYS 44 N -0.04 0.81 0.49 2.33 1.63 -1.17 0.34 116.57 120.96 3lyl h LYS 44 Ca 0.03 -0.05 -0.02 0.00 -0.85 0.00 0.00 60.65 59.76 3lyl h LYS 44 Cb 0.24 -0.18 0.00 0.00 -0.60 0.00 0.00 32.23 31.69 3lyl h LYS 44 CO -0.00 0.53 -0.24 0.35 -3.45 0.00 0.00 179.45 176.65 3lyl h PHE 45 N 0.83 -0.61 -0.99 1.91 3.57 -1.06 -1.50 116.94 119.10 3lyl h PHE 45 Ca 0.54 -0.01 0.04 0.00 3.53 0.00 0.00 57.97 62.06 3lyl h PHE 45 Cb 0.75 0.20 -0.06 0.00 2.79 0.00 0.00 35.95 39.64 3lyl h PHE 45 CO -0.00 -0.32 0.65 1.49 -2.23 0.00 0.00 178.31 177.90 3lyl h GLU 46 N -0.80 1.21 -0.41 1.11 4.81 -0.71 -1.92 114.58 117.86 3lyl h GLU 46 Ca -0.07 -0.07 -0.04 0.00 -0.13 0.00 0.00 59.36 59.05 3lyl h GLU 46 Cb 0.57 -0.27 -0.02 0.00 0.63 0.00 0.00 28.75 29.66 3lyl h GLU 46 CO 0.11 0.80 0.09 -0.91 -0.73 0.00 0.00 179.01 178.37 3lyl h ASN 47 N 1.24 0.63 0.00 1.04 4.21 -0.37 -1.55 115.58 120.78 3lyl h ASN 47 Ca 0.40 -0.24 0.00 0.00 1.21 0.00 0.00 56.30 57.67 3lyl h ASN 47 Cb 0.02 -0.17 0.00 0.00 -1.12 0.00 0.00 38.32 37.05 3lyl h ASN 47 CO -0.13 0.71 0.00 -0.24 -1.29 0.00 0.00 177.43 176.48 3lyl n SER 48 N -4.54 0.14 0.00 5.81 2.88 -0.57 -1.05 113.62 116.30 3lyl n SER 48 Ca -0.00 -0.49 0.00 0.00 -1.33 0.00 0.00 58.87 57.04 3lyl n SER 48 Cb 0.22 -0.07 0.00 0.00 -0.75 0.00 0.00 64.21 63.60 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 0.00 0.00 -0.00 -1.46 5.02 -0.58 -1.99 118.16 119.14 3lyl n LYS 50 Ca 0.00 0.00 -0.12 0.00 -2.02 0.00 0.00 58.31 56.17 3lyl n LYS 50 Cb 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 35.03 34.97 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 0.08 -0.06 1.97 4.81 -1.31 -2.29 114.58 117.79 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 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.37 3lyl h GLU 51 CO 0.00 0.25 0.00 1.63 -0.73 0.00 0.00 179.01 180.16 3lyl n LYS 52 N -4.94 0.59 -1.02 1.92 5.02 -0.84 -4.78 118.16 114.11 3lyl n LYS 52 Ca -0.07 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.22 3lyl n LYS 52 Cb 0.13 -1.03 0.00 0.00 -0.02 0.00 0.00 35.03 34.11 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 0.10 0.75 3.69 0.72 0.00 -0.86 -5.07 105.19 104.51 3lyl n GLY 53 Ca 0.00 -0.67 -0.28 0.00 0.00 0.00 0.00 46.02 45.07 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 2.96 -0.67 1.61 0.08 -1.25 -4.97 117.98 113.74 3lyl s PHE 54 Ca 0.00 -0.06 -0.25 0.00 0.12 0.00 0.00 56.93 56.73 3lyl s PHE 54 Cb 0.00 -1.48 0.04 0.00 -0.57 0.00 0.00 43.02 41.01 3lyl s PHE 54 CO 0.00 0.50 1.12 -1.59 -0.10 0.00 0.00 175.22 175.15 3lyl s LYS 55 N -2.61 3.22 0.06 0.44 -2.85 -1.26 -3.50 119.74 113.24 3lyl s LYS 55 Ca 0.27 -0.38 0.00 0.00 -1.00 0.00 0.00 55.97 54.87 3lyl s LYS 55 Cb -0.11 -4.16 -0.03 0.00 -2.06 0.00 0.00 37.83 31.47 3lyl s LYS 55 CO 0.19 -1.90 -0.05 0.00 0.10 0.00 0.00 175.35 173.69 3lyl s ALA 56 N 4.87 0.59 -0.02 0.59 0.00 -1.26 -1.70 121.76 124.83 3lyl s ALA 56 Ca 0.31 -1.08 -0.00 0.00 0.00 0.00 0.00 51.96 51.19 3lyl s ALA 56 Cb -0.11 0.19 0.02 0.00 0.00 0.00 0.00 23.12 23.21 3lyl s ALA 56 CO 0.15 -0.24 0.03 0.50 0.00 0.00 0.00 175.76 176.19 3lyl s ARG 57 N -3.13 -0.03 -0.15 0.00 6.06 -0.33 -4.90 118.95 116.47 3lyl s ARG 57 Ca 0.02 0.15 -0.02 0.00 -2.50 0.00 0.00 55.73 53.38 3lyl s ARG 57 Cb 0.02 -0.20 -0.02 0.00 0.06 0.00 0.00 34.95 34.81 3lyl s ARG 57 CO -0.05 -0.13 -0.08 0.20 -2.50 0.00 0.00 175.30 172.73 3lyl s GLY 58 N 0.85 1.63 0.16 8.12 0.00 -1.26 -0.35 107.32 116.46 3lyl s GLY 58 Ca -0.07 -0.87 0.07 0.00 0.00 0.00 0.00 44.72 43.85 3lyl s GLY 58 CO -0.02 -0.10 -0.14 1.08 0.00 0.00 0.00 173.10 173.91 3lyl s LEU 59 N 0.41 2.48 0.02 0.66 1.43 -0.42 -4.68 118.68 118.59 3lyl s LEU 59 Ca -0.07 -0.91 -0.22 0.00 -1.03 0.00 0.00 54.13 51.89 3lyl s LEU 59 Cb -0.15 -0.60 -0.05 0.00 0.03 0.00 0.00 46.19 45.41 3lyl s LEU 59 CO 0.04 -0.16 0.66 -0.69 0.23 0.00 0.00 176.35 176.43 3lyl s VAL 60 N -2.56 4.82 -0.15 -1.59 1.01 -1.26 -1.86 120.40 118.81 3lyl s VAL 60 Ca 0.15 1.40 -0.05 0.00 0.00 0.00 0.00 61.98 63.49 3lyl s VAL 60 Cb -0.03 -4.00 0.08 0.00 0.00 0.00 0.00 36.38 32.43 3lyl s VAL 60 CO 0.04 0.40 0.28 -0.22 0.00 0.00 0.00 175.10 175.61 3lyl s LEU 61 N -0.19 -0.34 -0.87 3.92 2.96 0.29 -4.77 118.68 119.67 3lyl s LEU 61 Ca 0.34 0.50 -0.15 0.00 -0.22 0.00 0.00 54.13 54.60 3lyl s LEU 61 Cb -0.19 0.76 0.19 0.00 0.50 0.00 0.00 46.19 47.45 3lyl s LEU 61 CO 0.20 -0.25 0.90 0.21 -1.32 0.00 0.00 176.35 176.08 3lyl s ASN 62 N 2.44 6.75 0.21 3.68 2.47 -1.26 -4.03 114.94 125.20 3lyl s ASN 62 Ca 0.03 -2.53 0.18 0.00 0.42 0.00 0.00 52.86 50.96 3lyl s ASN 62 Cb -0.13 -2.27 0.86 0.00 -1.45 0.00 0.00 41.25 38.26 3lyl s ASN 62 CO -0.10 -0.71 1.55 0.00 -3.72 0.00 0.00 177.10 174.12 3lyl n ILE 63 N 4.40 1.10 0.49 -5.21 3.06 -1.26 -0.19 119.36 121.76 3lyl n ILE 63 Ca 0.18 0.46 0.12 0.00 -2.50 0.00 0.00 62.75 61.00 3lyl n ILE 63 Cb 0.47 -1.40 0.46 0.00 0.54 0.00 0.00 39.64 39.71 3lyl n ILE 63 CO 0.00 0.00 0.00 -1.20 -2.50 0.00 0.00 176.55 172.85 3lyl n SER 64 N -2.04 0.60 -4.20 9.51 7.64 -1.26 -4.71 113.62 119.17 3lyl n SER 64 Ca 0.01 0.62 -0.34 0.00 1.01 0.00 0.00 58.87 60.16 3lyl n SER 64 Cb 0.12 -0.76 -0.14 0.00 -1.01 0.00 0.00 64.21 62.41 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 4.26 0.43 6.43 -1.08 0.74 -4.99 116.67 118.33 3lyl s ASP 65 Ca 0.06 -0.86 0.09 0.00 -0.52 0.00 0.00 52.55 51.32 3lyl s ASP 65 Cb 0.10 -1.65 0.92 0.00 -1.46 0.00 0.00 42.92 40.83 3lyl s ASP 65 CO 0.43 -0.12 2.06 0.40 0.52 0.00 0.00 175.17 178.47 3lyl h ILE 66 N 6.13 1.09 -0.55 4.11 2.04 -1.84 -1.31 117.51 127.19 3lyl h ILE 66 Ca -0.33 -0.21 -0.06 0.00 1.00 0.00 0.00 64.86 65.26 3lyl h ILE 66 Cb 1.11 0.64 -0.02 0.00 -0.74 0.00 0.00 36.82 37.81 3lyl h ILE 66 CO 0.58 0.10 0.08 -0.33 0.00 0.00 0.00 178.15 178.57 3lyl h GLU 67 N 0.44 0.87 -0.48 2.37 4.39 -1.94 0.04 114.58 120.27 3lyl h GLU 67 Ca 0.12 -0.21 -0.12 0.00 0.34 0.00 0.00 59.36 59.49 3lyl h GLU 67 Cb -0.02 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 28.50 3lyl h GLU 67 CO -0.02 0.82 -0.16 1.03 -1.16 0.00 0.00 179.01 179.51 3lyl h SER 68 N 0.83 0.97 -0.62 1.42 0.87 -1.54 -1.33 113.55 114.14 3lyl h SER 68 Ca 0.17 -0.38 -0.01 0.00 -1.23 0.00 0.00 61.79 60.34 3lyl h SER 68 Cb 0.38 -0.27 -0.03 0.00 -0.44 0.00 0.00 62.40 62.04 3lyl h SER 68 CO 0.01 1.13 0.35 0.40 -0.53 0.00 0.00 176.83 178.19 3lyl h ILE 69 N 0.81 1.19 -0.47 2.23 2.04 -1.06 -0.36 117.51 121.89 3lyl h ILE 69 Ca 0.12 -0.48 -0.01 0.00 1.00 0.00 0.00 64.86 65.49 3lyl h ILE 69 Cb 0.73 0.38 -0.02 0.00 -0.74 0.00 0.00 36.82 37.17 3lyl h ILE 69 CO 0.06 0.21 0.25 -0.61 0.00 0.00 0.00 178.15 178.06 3lyl h GLN 70 N 0.84 0.66 -0.34 2.37 4.15 -0.78 -1.94 115.11 120.07 3lyl h GLN 70 Ca 0.22 -0.08 -0.11 0.00 0.77 0.00 0.00 58.65 59.44 3lyl h GLN 70 Cb 0.03 -0.13 -0.01 0.00 0.21 0.00 0.00 27.48 27.58 3lyl h GLN 70 CO -0.04 0.53 -0.26 -0.97 -1.93 0.00 0.00 178.83 176.16 3lyl h ASN 71 N 0.62 0.70 0.12 -0.69 -0.73 -1.07 -2.13 115.58 112.39 3lyl h ASN 71 Ca 0.16 -0.26 -0.01 0.00 1.87 0.00 0.00 56.30 58.07 3lyl h ASN 71 Cb 0.07 -0.19 0.00 0.00 0.27 0.00 0.00 38.32 38.47 3lyl h ASN 71 CO -0.03 0.93 -0.06 0.15 -0.37 0.00 0.00 177.43 178.06 3lyl h PHE 72 N 0.59 -0.15 -0.08 0.67 3.57 -0.77 -1.19 116.94 119.59 3lyl h PHE 72 Ca 0.08 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.51 3lyl h PHE 72 Cb 0.75 0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.53 3lyl h PHE 72 CO 0.03 -0.06 -0.26 0.74 -2.23 0.00 0.00 178.31 176.53 3lyl h PHE 73 N -0.20 0.14 -0.60 0.41 0.04 -1.34 0.20 116.94 115.59 3lyl h PHE 73 Ca -0.02 -0.02 0.07 0.00 2.80 0.00 0.00 57.97 60.79 3lyl h PHE 73 Cb 0.16 -0.04 -0.06 0.00 2.20 0.00 0.00 35.95 38.21 3lyl h PHE 73 CO -0.06 0.39 0.30 0.00 -0.60 0.00 0.00 178.31 178.34 3lyl h ALA 74 N 1.61 0.80 -0.47 2.45 0.00 -1.17 -2.07 119.26 120.41 3lyl h ALA 74 Ca 0.02 0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 3lyl h ALA 74 Cb 0.54 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 3lyl h ALA 74 CO 0.04 -0.06 -0.03 1.49 0.00 0.00 0.00 179.25 180.68 3lyl h GLU 75 N 0.55 0.85 -0.07 0.00 4.57 0.26 -1.48 114.58 119.27 3lyl h GLU 75 Ca 0.28 -0.29 -0.15 0.00 -1.18 0.00 0.00 59.36 58.02 3lyl h GLU 75 Cb 0.23 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 28.74 3lyl h GLU 75 CO -0.21 0.92 -0.63 -0.84 -1.18 0.00 0.00 179.01 177.06 3lyl h ILE 76 N 0.70 1.39 -0.25 2.32 3.07 -1.08 -2.48 117.51 121.19 3lyl h ILE 76 Ca 0.13 -2.04 -0.02 0.00 1.55 0.00 0.00 64.86 64.48 3lyl h ILE 76 Cb 0.55 2.04 -0.01 0.00 -0.27 0.00 0.00 36.82 39.13 3lyl h ILE 76 CO 0.03 0.60 0.07 0.50 -1.05 0.00 0.00 178.15 178.30 3lyl h LYS 77 N 0.19 0.39 -0.49 0.16 3.64 -1.29 -0.89 116.57 118.29 3lyl h LYS 77 Ca -0.01 -0.09 0.14 0.00 -1.27 0.00 0.00 60.65 59.42 3lyl h LYS 77 Cb 1.15 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.90 3lyl h LYS 77 CO 0.10 0.48 0.36 0.00 -2.27 0.00 0.00 179.45 178.12 3lyl h ALA 78 N 0.89 2.43 -0.50 5.00 0.00 -1.15 -2.16 119.26 123.77 3lyl h ALA 78 Ca 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3lyl h ALA 78 Cb 0.26 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.09 3lyl h ALA 78 CO -0.00 -0.61 0.00 0.39 0.00 0.00 0.00 179.25 179.03 3lyl n GLU 79 N -4.32 2.53 -1.56 0.00 1.02 -0.82 -4.95 120.64 112.54 3lyl n GLU 79 Ca 0.09 -2.33 -0.06 0.00 -0.02 0.00 0.00 57.16 54.83 3lyl n GLU 79 Cb 0.57 -1.52 -0.02 0.00 -0.02 0.00 0.00 31.44 30.45 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 1.48 -3.24 -4.43 1.62 3.02 -0.81 -5.00 115.26 107.89 3lyl n ASN 80 Ca 0.21 0.09 -0.42 0.00 -0.03 0.00 0.00 54.58 54.43 3lyl n ASN 80 Cb 0.59 -1.82 -0.10 0.00 -0.61 0.00 0.00 39.78 37.84 3lyl n ASN 80 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3lyl s LEU 81 N -1.58 5.02 -0.31 3.41 1.43 -0.40 -5.04 118.68 121.22 3lyl s LEU 81 Ca 0.00 -0.94 -0.12 0.00 -1.03 0.00 0.00 54.13 52.04 3lyl s LEU 81 Cb 0.00 -2.12 -0.03 0.00 0.03 0.00 0.00 46.19 44.06 3lyl s LEU 81 CO 0.00 -0.44 0.21 0.00 0.23 0.00 0.00 176.35 176.35 3lyl s ALA 82 N 1.64 3.50 -0.21 4.21 0.00 -1.26 -4.46 121.76 125.17 3lyl s ALA 82 Ca 0.04 -1.23 -0.29 0.00 0.00 0.00 0.00 51.96 50.48 3lyl s ALA 82 Cb -0.19 -2.54 -0.01 0.00 0.00 0.00 0.00 23.12 20.38 3lyl s ALA 82 CO 0.09 -0.74 1.31 0.42 0.00 0.00 0.00 175.76 176.84 3lyl s ILE 83 N 1.73 4.17 -0.15 0.00 1.09 -1.26 -4.44 121.20 122.34 3lyl s ILE 83 Ca 0.06 1.37 0.18 0.00 -1.10 0.00 0.00 60.65 61.17 3lyl s ILE 83 Cb -0.17 -4.02 -0.25 0.00 -1.06 0.00 0.00 42.46 36.97 3lyl s ILE 83 CO 0.10 -0.27 0.29 0.47 -0.10 0.00 0.00 174.94 175.43 3lyl n ASP 84 N 7.12 0.18 -3.84 3.58 8.00 0.10 -4.90 116.55 126.80 3lyl n ASP 84 Ca 0.15 0.08 -0.27 0.00 0.71 0.00 0.00 54.79 55.46 3lyl n ASP 84 Cb 0.45 0.98 -0.17 0.00 -0.02 0.00 0.00 41.12 42.36 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 -2.73 0.83 -0.20 0.53 1.01 -0.67 -1.82 121.20 118.14 3lyl s ILE 85 Ca -0.08 -0.42 -0.04 0.00 0.00 0.00 0.00 60.65 60.11 3lyl s ILE 85 Cb 0.08 -1.05 -0.01 0.00 0.01 0.00 0.00 42.46 41.49 3lyl s ILE 85 CO 0.84 0.12 -0.04 -0.22 0.00 0.00 0.00 174.94 175.64 3lyl s LEU 86 N 1.76 3.00 -0.28 2.97 2.96 -0.59 0.61 118.68 129.11 3lyl s LEU 86 Ca 0.02 -0.32 -0.02 0.00 -0.22 0.00 0.00 54.13 53.59 3lyl s LEU 86 Cb -0.15 -1.75 0.04 0.00 0.50 0.00 0.00 46.19 44.83 3lyl s LEU 86 CO -0.07 0.03 -0.02 -0.69 -1.32 0.00 0.00 176.35 174.28 3lyl s VAL 87 N 1.17 2.97 -0.64 1.68 1.01 0.50 -0.66 120.40 126.43 3lyl s VAL 87 Ca 0.02 -1.26 -0.22 0.00 0.00 0.00 0.00 61.98 60.53 3lyl s VAL 87 Cb -0.14 -2.64 0.07 0.00 0.00 0.00 0.00 36.38 33.67 3lyl s VAL 87 CO -0.00 -0.00 0.91 0.20 0.00 0.00 0.00 175.10 176.20 3lyl s ASN 88 N 1.28 6.18 -0.01 3.32 -0.87 0.02 -2.45 114.94 122.41 3lyl s ASN 88 Ca -0.03 -1.03 0.06 0.00 -1.57 0.00 0.00 52.86 50.29 3lyl s ASN 88 Cb -0.19 -2.39 -0.10 0.00 -0.02 0.00 0.00 41.25 38.55 3lyl s ASN 88 CO -0.02 -1.36 0.14 -3.20 -2.57 0.00 0.00 177.10 170.09 3lyl n ASN 89 N 7.41 3.53 -4.76 -1.22 5.15 -1.25 -1.07 115.26 123.05 3lyl n ASN 89 Ca -0.05 0.00 -0.39 0.00 -0.60 0.00 0.00 54.58 53.55 3lyl n ASN 89 Cb 0.45 1.28 0.03 0.00 -0.53 0.00 0.00 39.78 41.01 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 -2.44 2.94 0.00 5.20 0.00 -1.20 -4.91 121.76 121.36 3lyl s ALA 90 Ca -0.02 1.31 0.00 0.00 0.00 0.00 0.00 51.96 53.24 3lyl s ALA 90 Cb 0.04 -3.55 0.00 0.00 0.00 0.00 0.00 23.12 19.62 3lyl s ALA 90 CO 0.27 -1.22 0.00 0.41 0.00 0.00 0.00 175.76 175.21 3lyl n GLY 91 N 0.66 2.93 3.10 0.00 0.00 -1.26 -4.72 105.19 105.90 3lyl n GLY 91 Ca 0.09 -0.64 -0.08 0.00 0.00 0.00 0.00 46.02 45.39 3lyl n GLY 91 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3lyl s ILE 92 N -2.00 0.31 0.07 -0.61 -4.36 -1.26 -5.03 121.20 108.32 3lyl s ILE 92 Ca 0.00 -1.80 0.04 0.00 -0.26 0.00 0.00 60.65 58.63 3lyl s ILE 92 Cb 0.00 -1.50 -0.04 0.00 1.25 0.00 0.00 42.46 42.17 3lyl s ILE 92 CO 0.00 -0.95 0.03 0.42 0.24 0.00 0.00 174.94 174.67 3lyl s THR 93 N -3.75 4.22 -0.47 8.37 -4.23 -1.26 -4.80 115.64 113.72 3lyl s THR 93 Ca 0.07 -0.85 0.05 0.00 -1.18 0.00 0.00 61.69 59.78 3lyl s THR 93 Cb 0.07 -3.00 0.18 0.00 1.34 0.00 0.00 72.50 71.09 3lyl s THR 93 CO -0.09 0.16 0.41 0.54 -0.54 0.00 0.00 174.62 175.11 3lyl n ARG 94 N 0.67 0.64 -2.34 3.99 5.12 -1.26 -5.04 116.66 118.44 3lyl n ARG 94 Ca -0.11 -3.48 -0.41 0.00 -1.93 0.00 0.00 57.85 51.92 3lyl n ARG 94 Cb 0.52 -1.75 -0.03 0.00 -1.16 0.00 0.00 32.46 30.03 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 -0.47 7.04 0.04 0.55 1.01 -1.26 -4.85 116.67 118.73 3lyl s ASP 95 Ca 0.32 2.26 -0.27 0.00 0.71 0.00 0.00 52.55 55.57 3lyl s ASP 95 Cb 0.04 -2.61 0.09 0.00 1.01 0.00 0.00 42.92 41.46 3lyl s ASP 95 CO -0.18 -0.41 0.84 0.21 0.21 0.00 0.00 175.17 175.84 3lyl s ASN 96 N 0.22 -0.39 0.00 0.27 3.84 -0.68 -5.04 114.94 113.16 3lyl s ASN 96 Ca 0.54 -0.03 0.00 0.00 0.21 0.00 0.00 52.86 53.58 3lyl s ASN 96 Cb -0.33 0.44 0.00 0.00 -0.55 0.00 0.00 41.25 40.80 3lyl s ASN 96 CO 0.37 -0.71 0.09 0.18 -2.79 0.00 0.00 177.10 174.23 3lyl n LEU 97 N -0.29 0.13 -2.45 3.21 4.77 -1.26 -4.22 117.00 116.89 3lyl n LEU 97 Ca -0.10 0.09 -0.01 0.00 -0.03 0.00 0.00 56.01 55.95 3lyl n LEU 97 Cb 0.62 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.70 3lyl n LEU 97 CO 0.11 0.00 -0.44 0.54 -1.33 0.00 0.00 177.39 176.27 3lyl n ARG 100 N -0.11 -3.05 -4.22 3.23 1.74 -1.26 -5.05 116.66 107.94 3lyl n ARG 100 Ca 0.00 2.49 -0.13 0.00 -0.77 0.00 0.00 57.85 59.44 3lyl n ARG 100 Cb 0.00 -4.46 -0.10 0.00 -1.02 0.00 0.00 32.46 26.88 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 -1.11 0.56 0.25 0.55 1.04 -1.26 -5.13 113.70 108.60 3lyl s SER 102 Ca -0.06 -1.32 -0.04 0.00 0.48 0.00 0.00 55.95 55.01 3lyl s SER 102 Cb 0.00 0.28 0.29 0.00 0.10 0.00 0.00 66.02 66.69 3lyl s SER 102 CO 0.63 -0.76 1.76 -0.33 0.98 0.00 0.00 173.24 175.53 3lyl h GLU 103 N 2.63 0.90 -0.34 4.02 4.39 -2.05 -2.06 114.58 122.07 3lyl h GLU 103 Ca -0.36 -0.22 0.02 0.00 0.34 0.00 0.00 59.36 59.13 3lyl h GLU 103 Cb 1.23 -0.11 -0.03 0.00 -0.10 0.00 0.00 28.75 29.74 3lyl h GLU 103 CO 0.57 0.85 0.18 0.22 -1.16 0.00 0.00 179.01 179.67 3lyl h ASP 104 N 0.85 0.27 -0.57 1.42 3.58 -2.02 0.24 116.42 120.18 3lyl h ASP 104 Ca 0.17 0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.62 3lyl h ASP 104 Cb 0.40 -0.04 -0.03 0.00 1.72 0.00 0.00 39.33 41.38 3lyl h ASP 104 CO 0.01 0.20 0.32 -0.33 -2.88 0.00 0.00 179.24 176.56 3lyl h GLU 105 N 0.37 0.80 0.56 0.28 5.08 -1.87 -1.16 114.58 118.63 3lyl h GLU 105 Ca 0.14 -0.09 -0.03 0.00 -1.00 0.00 0.00 59.36 58.38 3lyl h GLU 105 Cb 0.03 -0.16 0.01 0.00 0.50 0.00 0.00 28.75 29.13 3lyl h GLU 105 CO -0.08 0.61 -0.27 2.35 -1.00 0.00 0.00 179.01 180.61 3lyl h TRP 106 N 0.77 -0.70 -0.34 4.33 2.91 -1.12 -3.16 115.95 118.64 3lyl h TRP 106 Ca 0.20 -0.02 -0.14 0.00 1.13 0.00 0.00 58.89 60.06 3lyl h TRP 106 Cb 0.04 0.23 -0.01 0.00 -0.51 0.00 0.00 29.16 28.91 3lyl h TRP 106 CO -0.01 -0.37 -0.36 1.96 -1.03 0.00 0.00 178.44 178.62 3lyl h GLN 107 N -1.06 0.78 -0.91 2.65 4.20 -0.95 -1.53 115.11 118.30 3lyl h GLN 107 Ca -0.08 -0.39 0.12 0.00 0.06 0.00 0.00 58.65 58.36 3lyl h GLN 107 Cb 0.64 0.00 -0.08 0.00 0.30 0.00 0.00 27.48 28.34 3lyl h GLN 107 CO 0.13 1.02 0.53 0.77 -0.67 0.00 0.00 178.83 180.61 3lyl h SER 108 N 0.65 0.74 -0.02 1.46 0.02 -1.34 0.30 113.55 115.36 3lyl h SER 108 Ca 0.06 0.06 -0.19 0.00 -0.84 0.00 0.00 61.79 60.88 3lyl h SER 108 Cb 0.91 -0.08 0.01 0.00 0.14 0.00 0.00 62.40 63.39 3lyl h SER 108 CO 0.08 0.38 -0.75 0.58 -1.14 0.00 0.00 176.83 175.98 3lyl h VAL 109 N 0.82 1.36 -0.66 2.27 2.07 -1.39 -2.10 116.25 118.63 3lyl h VAL 109 Ca 0.46 -2.10 -0.09 0.00 0.82 0.00 0.00 66.70 65.80 3lyl h VAL 109 Cb 0.51 2.45 -0.03 0.00 -1.52 0.00 0.00 31.29 32.71 3lyl h VAL 109 CO -0.29 0.63 0.08 0.40 0.02 0.00 0.00 177.57 178.41 3lyl h ILE 110 N 0.12 1.27 -0.29 4.57 1.08 -0.94 -1.83 117.51 121.48 3lyl h ILE 110 Ca -0.09 -1.08 -0.10 0.00 -0.39 0.00 0.00 64.86 63.21 3lyl h ILE 110 Cb 1.43 0.68 -0.01 0.00 -3.07 0.00 0.00 36.82 35.85 3lyl h ILE 110 CO 0.15 0.40 -0.19 -1.13 -0.69 0.00 0.00 178.15 176.69 3lyl h ASN 111 N 1.02 0.67 0.35 1.72 -1.24 -0.45 -1.27 115.58 116.40 3lyl h ASN 111 Ca 0.20 -0.43 -0.24 0.00 0.71 0.00 0.00 56.30 56.53 3lyl h ASN 111 Cb 0.48 -0.19 0.01 0.00 0.73 0.00 0.00 38.32 39.35 3lyl h ASN 111 CO 0.02 0.96 -1.04 0.74 -1.29 0.00 0.00 177.43 176.82 3lyl h THR 112 N 0.39 1.40 0.00 -3.57 2.02 -1.31 -2.28 112.91 109.56 3lyl h THR 112 Ca 0.06 -2.55 -0.22 0.00 0.77 0.00 0.00 66.41 64.47 3lyl h THR 112 Cb 0.73 2.55 -0.04 0.00 -1.74 0.00 0.00 68.15 69.65 3lyl h THR 112 CO 0.05 0.76 -2.04 0.59 0.37 0.00 0.00 175.52 175.25 3lyl n ASN 113 N -3.72 0.21 0.00 4.18 3.02 -0.70 -4.35 115.26 113.91 3lyl n ASN 113 Ca -0.08 0.09 -0.02 0.00 -0.03 0.00 0.00 54.58 54.54 3lyl n ASN 113 Cb 0.89 1.08 -0.01 0.00 -0.61 0.00 0.00 39.78 41.13 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 -2.65 0.56 0.26 3.41 7.94 -0.73 -4.58 117.00 121.21 3lyl n LEU 114 Ca -0.19 0.08 0.09 0.00 -1.11 0.00 0.00 56.01 54.88 3lyl n LEU 114 Cb 0.91 -0.19 0.67 0.00 0.53 0.00 0.00 43.42 45.34 3lyl n LEU 114 CO 0.44 -0.22 1.04 0.28 -1.11 0.00 0.00 177.39 177.82 3lyl h SER 115 N -0.10 0.00 0.13 1.96 0.02 -1.23 -1.83 113.55 112.50 3lyl h SER 115 Ca -0.05 0.00 -0.06 0.00 -0.84 0.00 0.00 61.79 60.84 3lyl h SER 115 Cb 0.72 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.25 3lyl h SER 115 CO -0.03 0.04 -0.22 0.77 -1.14 0.00 0.00 176.83 176.26 3lyl h SER 116 N 0.00 0.17 -0.26 3.07 4.64 -1.61 -1.89 113.55 117.68 3lyl h SER 116 Ca -0.00 -0.04 -0.02 0.00 -0.47 0.00 0.00 61.79 61.26 3lyl h SER 116 Cb 0.08 -0.05 -0.01 0.00 -0.31 0.00 0.00 62.40 62.12 3lyl h SER 116 CO 0.01 0.40 0.10 0.40 -0.87 0.00 0.00 176.83 176.87 3lyl h ILE 117 N 0.16 1.18 0.18 0.95 1.08 -1.57 -3.00 117.51 116.49 3lyl h ILE 117 Ca 0.03 -0.55 -0.01 0.00 -0.39 0.00 0.00 64.86 63.94 3lyl h ILE 117 Cb 0.49 1.05 0.00 0.00 -3.07 0.00 0.00 36.82 35.29 3lyl h ILE 117 CO 0.03 0.18 -0.09 0.15 -0.69 0.00 0.00 178.15 177.74 3lyl h PHE 118 N 0.27 -0.23 0.00 1.37 3.57 -1.54 -1.65 116.94 118.72 3lyl h PHE 118 Ca 0.09 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.58 3lyl h PHE 118 Cb 0.19 0.07 0.00 0.00 2.79 0.00 0.00 35.95 39.01 3lyl h PHE 118 CO -0.01 -0.02 0.00 0.54 -2.23 0.00 0.00 178.31 176.60 3lyl n ARG 119 N -5.13 0.00 0.00 1.11 1.74 -0.72 -0.85 116.66 112.81 3lyl n ARG 119 Ca -0.09 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.99 3lyl n ARG 119 Cb 0.17 -0.95 0.00 0.00 -1.02 0.00 0.00 32.46 30.67 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 0.07 0.00 0.27 0.55 7.64 -0.62 -3.33 113.62 118.20 3lyl n SER 121 Ca 0.00 0.00 0.10 0.00 1.01 0.00 0.00 58.87 59.98 3lyl n SER 121 Cb 0.00 0.00 0.72 0.00 -1.01 0.00 0.00 64.21 63.92 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 -1.22 -1.24 116.57 119.18 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 0.00 -0.57 0.39 -2.27 0.00 0.00 179.45 177.01 3lyl n GLU 123 N -4.32 0.14 -0.05 1.90 -0.58 -1.21 -4.22 120.64 112.29 3lyl n GLU 123 Ca -0.03 0.03 -0.04 0.00 -0.42 0.00 0.00 57.16 56.70 3lyl n GLU 123 Cb 0.09 -1.58 -0.10 0.00 -0.57 0.00 0.00 31.44 29.28 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 1.12 -0.10 0.00 2.07 -1.42 -3.05 116.25 114.86 3lyl h VAL 125 Ca -0.30 -0.26 -0.01 0.00 0.82 0.00 0.00 66.70 66.96 3lyl h VAL 125 Cb 1.62 0.56 -0.00 0.00 -1.52 0.00 0.00 31.29 31.95 3lyl h VAL 125 CO 0.02 0.12 0.04 -0.09 0.02 0.00 0.00 177.57 177.68 3lyl h ARG 126 N 0.54 0.15 -5.07 1.57 9.65 -1.85 -3.42 114.38 115.96 3lyl h ARG 126 Ca 0.14 -0.03 -0.33 0.00 -1.10 0.00 0.00 59.98 58.67 3lyl h ARG 126 Cb -0.02 -0.03 0.03 0.00 -1.39 0.00 0.00 29.97 28.57 3lyl h ARG 126 CO -0.03 0.25 0.96 0.41 2.80 0.00 0.00 179.97 184.37 3lyl n GLY 127 N -0.72 0.62 4.69 2.80 0.00 -1.15 -4.61 105.19 106.81 3lyl n GLY 127 Ca -0.06 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.40 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 7.96 0.00 0.00 1.61 5.02 -1.26 -4.62 118.16 126.87 3lyl n LYS 130 Ca 0.45 0.00 0.12 0.00 -2.02 0.00 0.00 58.31 56.85 3lyl n LYS 130 Cb 0.45 -0.00 0.59 0.00 -0.02 0.00 0.00 35.03 36.04 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 0.31 -3.93 1.97 5.02 -1.26 -4.90 118.16 115.38 3lyl n LYS 131 Ca 0.00 0.07 -0.29 0.00 -2.02 0.00 0.00 58.31 56.06 3lyl n LYS 131 Cb 0.00 -1.50 0.02 0.00 -0.02 0.00 0.00 35.03 33.53 3lyl n LYS 131 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 3lyl n ARG 132 N -1.30 -4.92 -3.64 1.97 0.63 -1.26 -4.98 116.66 103.16 3lyl n ARG 132 Ca 0.11 0.55 -0.09 0.00 -0.92 0.00 0.00 57.85 57.51 3lyl n ARG 132 Cb 0.19 -5.30 -0.07 0.00 0.45 0.00 0.00 32.46 27.73 3lyl n ARG 132 CO 0.00 0.00 0.00 -0.46 -2.51 0.00 0.00 177.63 174.66 3lyl s TRP 133 N -3.42 -0.67 -0.14 -0.14 -0.00 -1.15 -4.49 118.94 108.92 3lyl s TRP 133 Ca 0.51 1.51 -0.34 0.00 -0.00 0.00 0.00 56.10 57.78 3lyl s TRP 133 Cb -0.26 0.38 0.13 0.00 -0.00 0.00 0.00 33.47 33.73 3lyl s TRP 133 CO 0.85 -0.33 1.17 0.20 -0.00 0.00 0.00 176.95 178.84 3lyl s GLY 134 N 0.73 -0.32 -0.03 5.86 0.00 -0.98 -4.88 107.32 107.71 3lyl s GLY 134 Ca -0.02 1.42 0.03 0.00 0.00 0.00 0.00 44.72 46.14 3lyl s GLY 134 CO -0.09 0.46 -0.10 0.50 0.00 0.00 0.00 173.10 173.87 3lyl s ARG 135 N -2.52 1.10 -0.11 2.90 1.81 -0.76 -1.71 118.95 119.66 3lyl s ARG 135 Ca 0.09 -0.36 0.01 0.00 -1.72 0.00 0.00 55.73 53.76 3lyl s ARG 135 Cb -0.00 -1.01 0.02 0.00 -0.45 0.00 0.00 34.95 33.50 3lyl s ARG 135 CO -0.05 0.14 -0.14 0.42 -0.68 0.00 0.00 175.30 174.98 3lyl s ILE 136 N 0.16 1.47 -0.10 1.52 1.01 -0.17 -1.53 121.20 123.55 3lyl s ILE 136 Ca -0.03 -0.61 -0.00 0.00 0.00 0.00 0.00 60.65 60.00 3lyl s ILE 136 Cb -0.09 -1.35 0.02 0.00 0.01 0.00 0.00 42.46 41.05 3lyl s ILE 136 CO 0.01 0.44 -0.06 -0.63 0.00 0.00 0.00 174.94 174.69 3lyl s ILE 137 N 1.10 0.90 -0.03 2.92 1.01 0.17 -1.30 121.20 125.96 3lyl s ILE 137 Ca -0.04 -0.22 0.01 0.00 0.00 0.00 0.00 60.65 60.40 3lyl s ILE 137 Cb -0.14 -0.94 -0.03 0.00 0.01 0.00 0.00 42.46 41.35 3lyl s ILE 137 CO -0.03 0.34 -0.05 -0.44 0.00 0.00 0.00 174.94 174.76 3lyl s SER 138 N 1.67 4.79 -0.42 3.58 0.01 -0.55 -0.80 113.70 121.97 3lyl s SER 138 Ca 0.03 -0.04 -0.21 0.00 1.31 0.00 0.00 55.95 57.04 3lyl s SER 138 Cb -0.13 -1.20 0.02 0.00 0.21 0.00 0.00 66.02 64.92 3lyl s SER 138 CO -0.07 0.32 0.64 -0.63 0.41 0.00 0.00 173.24 173.92 3lyl s ILE 139 N -0.93 4.84 0.00 1.44 -1.09 -0.23 -1.19 121.20 124.04 3lyl s ILE 139 Ca 0.15 0.22 0.00 0.00 -2.23 0.00 0.00 60.65 58.79 3lyl s ILE 139 Cb -0.11 -4.18 0.00 0.00 -1.58 0.00 0.00 42.46 36.59 3lyl s ILE 139 CO 0.05 -0.54 0.00 0.61 -1.23 0.00 0.00 174.94 173.83 3lyl n GLY 140 N 4.96 1.26 3.50 6.18 0.00 0.13 -4.88 105.19 116.33 3lyl n GLY 140 Ca -0.01 -1.19 -0.17 0.00 0.00 0.00 0.00 46.02 44.64 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 -0.63 0.34 1.61 0.15 -1.26 -4.38 113.70 108.53 3lyl s SER 141 Ca 0.00 0.71 0.10 0.00 0.70 0.00 0.00 55.95 57.47 3lyl s SER 141 Cb 0.00 0.58 0.87 0.00 -1.71 0.00 0.00 66.02 65.75 3lyl s SER 141 CO 0.00 -0.58 1.79 1.62 1.20 0.00 0.00 173.24 177.27 3lyl h VAL 142 N 3.13 0.67 0.00 4.45 3.04 -0.99 -1.20 116.25 125.35 3lyl h VAL 142 Ca -0.27 -0.22 0.00 0.00 -1.01 0.00 0.00 66.70 65.20 3lyl h VAL 142 Cb 1.14 -0.02 0.00 0.00 -2.01 0.00 0.00 31.29 30.40 3lyl h VAL 142 CO 0.37 0.12 0.00 -0.37 -1.01 0.00 0.00 177.57 176.68 3lyl h VAL 143 N 0.63 0.00 -0.33 1.51 -1.51 -1.87 -0.55 116.25 114.14 3lyl h VAL 143 Ca 0.56 -0.28 -0.01 0.00 -1.23 0.00 0.00 66.70 65.74 3lyl h VAL 143 Cb 1.05 1.14 -0.02 0.00 -2.13 0.00 0.00 31.29 31.34 3lyl h VAL 143 CO -0.33 0.00 0.15 1.23 -1.23 0.00 0.00 177.57 177.39 3lyl h GLY 144 N 1.49 0.48 0.00 5.19 0.00 -1.47 0.13 103.07 108.89 3lyl h GLY 144 Ca 0.00 -0.21 -0.36 0.00 0.00 0.00 0.00 47.33 46.76 3lyl h GLY 144 CO 0.00 0.20 -2.37 1.44 0.00 0.00 0.00 176.54 175.81 3lyl n SER 145 N -4.42 1.27 0.14 0.19 7.64 -0.48 -4.27 113.62 113.68 3lyl n SER 145 Ca 0.02 -0.07 0.11 0.00 1.01 0.00 0.00 58.87 59.93 3lyl n SER 145 Cb 0.12 0.21 0.05 0.00 -1.01 0.00 0.00 64.21 63.58 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 0.42 0.66 -1.84 -0.43 0.00 -1.19 -3.51 119.26 113.36 3lyl h ALA 146 Ca -0.54 -0.04 0.08 0.00 0.00 0.00 0.00 54.91 54.42 3lyl h ALA 146 Cb 2.00 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 19.75 3lyl h ALA 146 CO -0.04 0.04 -0.57 0.41 0.00 0.00 0.00 179.25 179.10 3lyl n GLY 147 N 1.16 -3.25 3.44 0.00 0.00 0.44 -5.01 105.19 101.97 3lyl n GLY 147 Ca 0.01 -1.15 -0.11 0.00 0.00 0.00 0.00 46.02 44.77 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 -4.89 -0.66 0.53 1.61 2.47 -1.26 -4.79 114.94 107.95 3lyl s ASN 148 Ca 0.00 1.14 -0.22 0.00 0.42 0.00 0.00 52.86 54.21 3lyl s ASN 148 Cb 0.00 1.07 -0.05 0.00 -1.45 0.00 0.00 41.25 40.82 3lyl s ASN 148 CO 0.00 -0.20 1.30 -2.16 -3.72 0.00 0.00 177.10 172.31 3lyl s PRO 149 N 1.05 3.27 0.00 0.43 0.04 -1.26 -2.56 135.00 135.97 3lyl s PRO 149 Ca -0.06 2.09 0.00 0.00 0.04 0.00 0.00 61.00 63.07 3lyl s PRO 149 Cb -0.06 -2.26 0.00 0.00 0.04 0.00 0.00 34.50 32.22 3lyl s PRO 149 CO -0.10 -1.04 0.00 0.41 0.04 0.00 0.00 177.00 176.31 3lyl n GLY 150 N 0.65 0.76 2.65 0.56 0.00 -1.26 -4.90 105.19 103.64 3lyl n GLY 150 Ca 0.10 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.06 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 -2.43 2.10 -0.25 1.61 6.02 -1.06 -1.69 117.38 121.68 3lyl n GLN 151 Ca 0.00 -3.65 0.08 0.00 -0.01 0.00 0.00 57.00 53.42 3lyl n GLN 151 Cb 0.00 -1.73 0.33 0.00 1.02 0.00 0.00 30.24 29.86 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 4.59 0.96 -0.34 5.09 1.35 -1.82 0.59 112.91 123.33 3lyl h THR 152 Ca -0.02 -0.28 -0.11 0.00 -0.55 0.00 0.00 66.41 65.45 3lyl h THR 152 Cb 1.31 0.08 -0.01 0.00 -1.73 0.00 0.00 68.15 67.80 3lyl h THR 152 CO 0.35 0.15 -0.22 -0.55 -0.25 0.00 0.00 175.52 174.99 3lyl h ASN 153 N 0.80 0.78 -0.06 5.36 7.08 -1.91 -1.34 115.58 126.30 3lyl h ASN 153 Ca 0.39 -0.43 -0.08 0.00 -3.08 0.00 0.00 56.30 53.10 3lyl h ASN 153 Cb 0.43 -0.22 0.00 0.00 -2.08 0.00 0.00 38.32 36.46 3lyl h ASN 153 CO -0.16 1.05 -0.26 0.22 -2.08 0.00 0.00 177.43 176.20 3lyl h TYR 154 N 0.53 0.37 -0.44 4.14 3.20 -1.69 -0.81 116.97 122.27 3lyl h TYR 154 Ca 0.07 -0.16 0.02 0.00 3.14 0.00 0.00 58.73 61.80 3lyl h TYR 154 Cb 0.78 -0.06 -0.03 0.00 1.54 0.00 0.00 36.73 38.96 3lyl h TYR 154 CO 0.06 0.88 0.25 0.00 -1.64 0.00 0.00 178.16 177.71 3lyl h ALA 156 N 1.21 0.05 -0.10 0.00 0.00 -1.19 -1.16 119.26 118.07 3lyl h ALA 156 Ca 0.18 0.08 0.02 0.00 0.00 0.00 0.00 54.91 55.19 3lyl h ALA 156 Cb 0.04 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3lyl h ALA 156 CO -0.10 -0.54 -0.03 0.00 0.00 0.00 0.00 179.25 178.59 3lyl h ALA 157 N 1.06 0.06 0.00 0.00 0.00 -0.57 -0.89 119.26 118.93 3lyl h ALA 157 Ca 0.12 0.04 -0.09 0.00 0.00 0.00 0.00 54.91 54.97 3lyl h ALA 157 Cb 0.28 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 3lyl h ALA 157 CO -0.27 -0.49 -0.44 0.87 0.00 0.00 0.00 179.25 178.92 3lyl h LYS 158 N -0.00 0.00 -0.07 0.00 1.79 -0.86 -1.19 116.57 116.23 3lyl h LYS 158 Ca 0.05 0.00 -0.20 0.00 -2.18 0.00 0.00 60.65 58.32 3lyl h LYS 158 Cb 0.07 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.72 3lyl h LYS 158 CO -0.10 0.44 -0.78 0.00 -1.08 0.00 0.00 179.45 177.92 3lyl h ALA 159 N 1.56 0.50 -0.34 3.86 0.00 -1.01 -3.02 119.26 120.82 3lyl h ALA 159 Ca -0.00 -0.63 -0.02 0.00 0.00 0.00 0.00 54.91 54.26 3lyl h ALA 159 Cb 0.97 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.70 3lyl h ALA 159 CO 0.06 0.76 0.13 0.78 0.00 0.00 0.00 179.25 180.98 3lyl h GLY 160 N 1.14 0.51 1.00 0.00 0.00 -0.59 -2.19 103.07 102.94 3lyl h GLY 160 Ca -0.05 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.05 3lyl h GLY 160 CO 0.14 0.22 0.27 -2.08 0.00 0.00 0.00 176.54 175.09 3lyl h VAL 161 N 0.48 1.11 -0.73 4.60 2.07 -1.11 0.20 116.25 122.87 3lyl h VAL 161 Ca 0.12 -0.20 -0.02 0.00 0.82 0.00 0.00 66.70 67.42 3lyl h VAL 161 Cb 0.11 0.52 -0.03 0.00 -1.52 0.00 0.00 31.29 30.36 3lyl h VAL 161 CO -0.01 0.10 0.37 0.40 0.02 0.00 0.00 177.57 178.46 3lyl h ILE 162 N 0.55 1.23 -0.52 4.57 2.04 -1.42 -0.71 117.51 123.24 3lyl h ILE 162 Ca 0.15 -0.61 -0.04 0.00 1.00 0.00 0.00 64.86 65.36 3lyl h ILE 162 Cb -0.06 0.30 -0.02 0.00 -0.74 0.00 0.00 36.82 36.30 3lyl h ILE 162 CO -0.03 0.26 0.16 1.23 0.00 0.00 0.00 178.15 179.78 3lyl h GLY 163 N 1.01 0.88 0.75 5.37 0.00 -0.97 -1.32 103.07 108.79 3lyl h GLY 163 Ca 0.25 -0.52 0.03 0.00 0.00 0.00 0.00 47.33 47.10 3lyl h GLY 163 CO -0.04 0.48 0.10 -2.75 0.00 0.00 0.00 176.54 174.34 3lyl h PHE 164 N 0.72 0.19 -0.52 5.60 3.04 -0.91 -2.32 116.94 122.74 3lyl h PHE 164 Ca 0.17 0.02 -0.10 0.00 3.98 0.00 0.00 57.97 62.03 3lyl h PHE 164 Cb 0.28 -0.04 -0.02 0.00 2.56 0.00 0.00 35.95 38.73 3lyl h PHE 164 CO 0.02 0.08 -0.08 0.77 -2.02 0.00 0.00 178.31 177.08 3lyl h SER 165 N 0.24 0.93 -0.10 0.41 0.02 -0.85 0.45 113.55 114.65 3lyl h SER 165 Ca 0.13 -0.29 -0.01 0.00 -0.84 0.00 0.00 61.79 60.79 3lyl h SER 165 Cb 0.10 -0.25 -0.00 0.00 0.14 0.00 0.00 62.40 62.39 3lyl h SER 165 CO -0.14 1.03 0.04 0.11 -1.14 0.00 0.00 176.83 176.74 3lyl h LYS 166 N 0.85 0.15 -0.19 3.45 1.57 -1.18 -0.25 116.57 120.97 3lyl h LYS 166 Ca 0.14 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.92 3lyl h LYS 166 Cb 0.61 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.87 3lyl h LYS 166 CO 0.04 0.26 0.00 1.03 -0.57 0.00 0.00 179.45 180.21 3lyl h SER 167 N 0.01 -0.07 -0.26 0.86 0.87 -1.08 -2.54 113.55 111.34 3lyl h SER 167 Ca 0.03 0.04 -0.06 0.00 -1.23 0.00 0.00 61.79 60.58 3lyl h SER 167 Cb 0.16 0.07 -0.02 0.00 -0.44 0.00 0.00 62.40 62.17 3lyl h SER 167 CO -0.00 -0.01 -0.02 0.25 -0.53 0.00 0.00 176.83 176.52 3lyl h LEU 168 N 0.06 0.56 -0.92 2.23 5.85 -0.82 -2.53 115.31 119.74 3lyl h LEU 168 Ca 0.09 -0.12 0.14 0.00 0.84 0.00 0.00 57.88 58.83 3lyl h LEU 168 Cb 0.11 -0.15 -0.09 0.00 0.37 0.00 0.00 40.66 40.90 3lyl h LEU 168 CO -0.15 0.65 0.53 0.00 -0.34 0.00 0.00 178.44 179.13 3lyl h ALA 169 N 1.42 1.41 -0.55 1.25 0.00 -0.61 -1.65 119.26 120.53 3lyl h ALA 169 Ca 0.12 0.06 -0.07 0.00 0.00 0.00 0.00 54.91 55.01 3lyl h ALA 169 Cb 0.39 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 3lyl h ALA 169 CO 0.02 0.04 0.05 1.88 0.00 0.00 0.00 179.25 181.23 3lyl h TYR 170 N 0.78 0.96 -0.17 0.00 0.05 -1.31 -1.17 116.97 116.12 3lyl h TYR 170 Ca 0.49 -0.13 -0.13 0.00 0.05 0.00 0.00 58.73 59.00 3lyl h TYR 170 Cb 0.61 -0.27 -0.01 0.00 1.01 0.00 0.00 36.73 38.07 3lyl h TYR 170 CO -0.04 0.85 -0.47 0.93 -1.05 0.00 0.00 178.16 178.38 3lyl h GLU 171 N 0.85 0.42 -0.01 4.88 5.08 -1.30 -3.31 114.58 121.20 3lyl h GLU 171 Ca 0.17 -0.23 0.00 0.00 -1.00 0.00 0.00 59.36 58.30 3lyl h GLU 171 Cb 0.43 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.69 3lyl h GLU 171 CO 0.02 0.80 -0.33 1.33 -1.00 0.00 0.00 179.01 179.83 3lyl n VAL 172 N -3.99 0.00 -0.24 3.13 0.24 -0.94 -4.66 118.33 111.87 3lyl n VAL 172 Ca -0.02 -0.33 0.18 0.00 -2.04 0.00 0.00 64.34 62.13 3lyl n VAL 172 Cb 0.54 1.09 0.49 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 1.89 2.14 -0.00 2.33 0.00 -1.30 -1.80 119.26 122.53 3lyl h ALA 173 Ca 0.00 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3lyl h ALA 173 Cb 0.36 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.11 3lyl h ALA 173 CO 0.00 -0.42 -0.02 -1.13 0.00 0.00 0.00 179.25 177.68 3lyl n SER 174 N -4.52 0.02 -1.33 0.00 3.41 -1.26 -2.86 113.62 107.07 3lyl n SER 174 Ca 0.19 0.42 0.04 0.00 -0.26 0.00 0.00 58.87 59.26 3lyl n SER 174 Cb 0.66 -0.45 0.29 0.00 -0.26 0.00 0.00 64.21 64.45 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 -1.48 3.39 -2.84 4.33 5.12 -0.68 -4.94 116.66 119.56 3lyl n ARG 175 Ca 0.08 -2.99 -0.19 0.00 -1.93 0.00 0.00 57.85 52.81 3lyl n ARG 175 Cb 0.33 -2.00 0.03 0.00 -1.16 0.00 0.00 32.46 29.66 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 -0.27 -5.39 -4.52 0.55 3.02 -1.13 -2.93 115.26 104.58 3lyl n ASN 176 Ca 0.28 -0.22 -0.34 0.00 -0.03 0.00 0.00 54.58 54.26 3lyl n ASN 176 Cb 1.07 -4.25 -0.12 0.00 -0.61 0.00 0.00 39.78 35.87 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 -3.06 4.16 0.13 2.41 1.01 -1.20 -2.32 121.20 122.33 3lyl s ILE 177 Ca 0.23 -0.25 0.04 0.00 0.00 0.00 0.00 60.65 60.66 3lyl s ILE 177 Cb -0.10 -2.86 -0.04 0.00 0.01 0.00 0.00 42.46 39.47 3lyl s ILE 177 CO 0.28 0.46 0.15 0.42 0.00 0.00 0.00 174.94 176.25 3lyl s THR 178 N 0.58 4.73 -0.07 2.92 -4.23 -0.69 -3.99 115.64 114.88 3lyl s THR 178 Ca -0.00 -0.86 -0.01 0.00 -1.18 0.00 0.00 61.69 59.64 3lyl s THR 178 Cb -0.14 -3.37 0.03 0.00 1.34 0.00 0.00 72.50 70.36 3lyl s THR 178 CO 0.02 -0.01 -0.01 -0.69 -0.54 0.00 0.00 174.62 173.39 3lyl s VAL 179 N -1.62 0.45 0.16 2.29 1.01 -1.26 -1.00 120.40 120.43 3lyl s VAL 179 Ca 0.31 0.06 -0.05 0.00 0.00 0.00 0.00 61.98 62.30 3lyl s VAL 179 Cb -0.11 -0.58 -0.02 0.00 0.00 0.00 0.00 36.38 35.67 3lyl s VAL 179 CO 0.24 0.26 0.19 0.20 0.00 0.00 0.00 175.10 176.00 3lyl s ASN 180 N 1.81 0.14 -0.03 3.32 0.01 -0.42 0.97 114.94 120.74 3lyl s ASN 180 Ca 0.03 -1.06 0.05 0.00 -0.71 0.00 0.00 52.86 51.17 3lyl s ASN 180 Cb -0.13 0.39 -0.01 0.00 0.41 0.00 0.00 41.25 41.91 3lyl s ASN 180 CO -0.05 -0.84 -0.19 -0.69 -1.51 0.00 0.00 177.10 173.81 3lyl s VAL 181 N -4.02 1.57 -0.22 1.60 1.01 0.01 -1.48 120.40 118.87 3lyl s VAL 181 Ca 0.23 -0.83 -0.05 0.00 0.00 0.00 0.00 61.98 61.33 3lyl s VAL 181 Cb 0.05 -1.33 -0.02 0.00 0.00 0.00 0.00 36.38 35.09 3lyl s VAL 181 CO 0.03 0.45 -0.01 -0.69 0.00 0.00 0.00 175.10 174.87 3lyl s VAL 182 N -0.25 3.67 -0.48 2.92 1.01 -0.33 -0.15 120.40 126.79 3lyl s VAL 182 Ca 0.02 -0.40 -0.06 0.00 0.00 0.00 0.00 61.98 61.54 3lyl s VAL 182 Cb -0.10 -2.68 0.12 0.00 0.00 0.00 0.00 36.38 33.73 3lyl s VAL 182 CO 0.01 0.41 0.32 0.00 0.00 0.00 0.00 175.10 175.84 3lyl s ALA 183 N 1.41 3.36 0.48 5.51 0.00 -0.05 -0.70 121.76 131.77 3lyl s ALA 183 Ca 0.05 -2.65 -0.23 0.00 0.00 0.00 0.00 51.96 49.13 3lyl s ALA 183 Cb -0.14 -2.69 -0.07 0.00 0.00 0.00 0.00 23.12 20.22 3lyl s ALA 183 CO -0.01 -1.91 1.25 -2.14 0.00 0.00 0.00 175.76 172.96 3lyl s PRO 184 N 1.07 3.59 0.00 0.00 0.02 -1.26 -1.67 135.00 136.75 3lyl s PRO 184 Ca 0.08 1.99 0.00 0.00 0.02 0.00 0.00 61.00 63.10 3lyl s PRO 184 Cb -0.24 -2.42 0.00 0.00 0.02 0.00 0.00 34.50 31.87 3lyl s PRO 184 CO -0.03 -0.76 0.00 0.41 -0.33 0.00 0.00 177.00 176.30 3lyl n GLY 185 N 0.58 0.68 3.52 0.52 0.00 -0.17 -0.49 105.19 109.82 3lyl n GLY 185 Ca 0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.67 3lyl n GLY 185 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3lyl s PHE 186 N 2.19 2.86 -0.03 1.61 5.36 -1.26 -4.82 117.98 123.89 3lyl s PHE 186 Ca 0.00 -0.04 0.06 0.00 -0.96 0.00 0.00 56.93 55.99 3lyl s PHE 186 Cb 0.00 -3.95 -0.01 0.00 -0.34 0.00 0.00 43.02 38.71 3lyl s PHE 186 CO 0.00 -1.26 -0.22 0.42 -1.46 0.00 0.00 175.22 172.70 3lyl s ILE 187 N 3.69 1.78 -0.09 3.12 -1.09 -1.26 -1.27 121.20 126.08 3lyl s ILE 187 Ca 0.29 -0.94 -0.29 0.00 -2.23 0.00 0.00 60.65 57.47 3lyl s ILE 187 Cb -0.13 -1.49 -0.07 0.00 -1.58 0.00 0.00 42.46 39.19 3lyl s ILE 187 CO 0.19 0.50 2.07 0.00 -1.23 0.00 0.00 174.94 176.47 3lyl s ALA 188 N -0.35 3.17 0.19 9.38 0.00 -0.85 -4.78 121.76 128.53 3lyl s ALA 188 Ca 0.04 1.03 0.00 0.00 0.00 0.00 0.00 51.96 53.03 3lyl s ALA 188 Cb -0.10 -3.95 0.00 0.00 0.00 0.00 0.00 23.12 19.07 3lyl s ALA 188 CO 0.01 -2.15 0.24 0.25 0.00 0.00 0.00 175.76 174.10 3lyl n THR 189 N 6.60 0.00 0.10 0.00 -2.24 -1.26 -4.44 114.28 113.05 3lyl n THR 189 Ca 0.24 -1.04 0.00 0.00 -2.27 0.00 0.00 64.05 60.98 3lyl n THR 189 Cb 0.43 0.61 0.00 0.00 -2.10 0.00 0.00 70.33 69.27 3lyl n THR 189 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3lyl n ASP 190 N -1.95 0.13 0.00 3.42 8.00 -1.26 -0.92 116.55 123.96 3lyl n ASP 190 Ca 0.01 -0.21 0.00 0.00 0.71 0.00 0.00 54.79 55.31 3lyl n ASP 190 Cb 0.32 -0.05 0.00 0.00 -0.02 0.00 0.00 41.12 41.37 3lyl n ASP 190 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 3lyl n THR 192 N 0.50 0.00 0.31 -3.53 -1.04 -1.26 -2.54 114.28 106.72 3lyl n THR 192 Ca 0.00 0.00 0.08 0.00 -2.04 0.00 0.00 64.05 62.09 3lyl n THR 192 Cb 0.03 0.00 0.36 0.00 -1.82 0.00 0.00 70.33 68.90 3lyl n THR 192 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 3lyl n ASP 193 N 0.00 0.32 -0.46 8.00 8.00 -0.10 -1.52 116.55 130.80 3lyl n ASP 193 Ca 0.00 0.60 0.13 0.00 0.71 0.00 0.00 54.79 56.23 3lyl n ASP 193 Cb 0.00 -0.66 0.42 0.00 -0.02 0.00 0.00 41.12 40.86 3lyl n ASP 193 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 3lyl n LYS 194 N -1.87 1.46 -2.98 -1.24 5.02 -1.05 -4.90 118.16 112.59 3lyl n LYS 194 Ca 0.02 -0.92 -0.34 0.00 -2.02 0.00 0.00 58.31 55.05 3lyl n LYS 194 Cb 0.13 -1.48 -0.06 0.00 -0.02 0.00 0.00 35.03 33.60 3lyl n LYS 194 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3lyl s LEU 195 N -2.17 4.10 0.86 -0.35 1.43 -0.57 -5.05 118.68 116.93 3lyl s LEU 195 Ca 0.32 1.50 -0.11 0.00 -1.03 0.00 0.00 54.13 54.81 3lyl s LEU 195 Cb 0.20 -4.15 0.11 0.00 0.03 0.00 0.00 46.19 42.39 3lyl s LEU 195 CO 0.40 -0.20 1.09 0.42 0.23 0.00 0.00 176.35 178.29 3lyl s THR 196 N -1.93 2.83 0.40 5.49 -4.23 -1.26 -4.83 115.64 112.11 3lyl s THR 196 Ca 0.54 0.27 0.11 0.00 -1.18 0.00 0.00 61.69 61.43 3lyl s THR 196 Cb -0.12 -2.78 0.31 0.00 1.34 0.00 0.00 72.50 71.26 3lyl s THR 196 CO 0.17 -0.35 1.97 0.44 -0.54 0.00 0.00 174.62 176.31 3lyl h ASP 197 N -1.42 0.49 0.06 3.99 3.32 -1.99 -2.21 116.42 118.66 3lyl h ASP 197 Ca -0.48 0.01 -0.25 0.00 0.02 0.00 0.00 57.03 56.32 3lyl h ASP 197 Cb 1.27 -0.09 0.02 0.00 0.22 0.00 0.00 39.33 40.74 3lyl h ASP 197 CO 0.54 0.30 -0.99 -0.08 -1.72 0.00 0.00 179.24 177.29 3lyl h GLU 198 N 0.54 0.65 -0.62 3.56 4.22 -1.99 -2.21 114.58 118.73 3lyl h GLU 198 Ca 0.29 -0.68 0.02 0.00 0.08 0.00 0.00 59.36 59.07 3lyl h GLU 198 Cb 0.43 0.19 -0.04 0.00 0.50 0.00 0.00 28.75 29.83 3lyl h GLU 198 CO -0.09 1.27 0.40 1.96 -2.18 0.00 0.00 179.01 180.36 3lyl h GLN 199 N 0.37 0.77 0.11 1.92 4.20 -1.79 -0.44 115.11 120.25 3lyl h GLN 199 Ca -0.11 -0.05 0.01 0.00 0.06 0.00 0.00 58.65 58.56 3lyl h GLN 199 Cb 1.64 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 29.23 3lyl h GLN 199 CO 0.19 0.51 -0.12 0.87 -0.67 0.00 0.00 178.83 179.61 3lyl h LYS 200 N 0.79 -0.25 -0.70 1.46 1.57 -1.31 -1.87 116.57 116.26 3lyl h LYS 200 Ca 0.24 0.02 0.08 0.00 -1.87 0.00 0.00 60.65 59.12 3lyl h LYS 200 Cb -0.03 0.06 -0.07 0.00 0.08 0.00 0.00 32.23 32.27 3lyl h LYS 200 CO -0.08 -0.17 0.36 0.77 -0.57 0.00 0.00 179.45 179.76 3lyl h SER 201 N -0.26 0.48 -0.77 0.86 0.02 -1.11 -1.62 113.55 111.16 3lyl h SER 201 Ca 0.01 0.05 -0.04 0.00 -0.84 0.00 0.00 61.79 60.97 3lyl h SER 201 Cb 0.26 -0.03 -0.03 0.00 0.14 0.00 0.00 62.40 62.73 3lyl h SER 201 CO -0.04 0.29 0.33 0.15 -1.14 0.00 0.00 176.83 176.41 3lyl h PHE 202 N 0.62 1.16 -0.63 3.45 3.57 -0.81 -2.59 116.94 121.72 3lyl h PHE 202 Ca 0.33 -0.08 -0.08 0.00 3.53 0.00 0.00 57.97 61.68 3lyl h PHE 202 Cb 0.32 -0.35 -0.03 0.00 2.79 0.00 0.00 35.95 38.68 3lyl h PHE 202 CO -0.10 0.87 0.09 0.82 -2.23 0.00 0.00 178.31 177.76 3lyl h ILE 203 N 1.11 1.26 -0.92 1.41 2.04 -0.62 -2.27 117.51 119.52 3lyl h ILE 203 Ca 0.26 -1.02 0.27 0.00 1.00 0.00 0.00 64.86 65.37 3lyl h ILE 203 Cb 0.19 0.68 -0.04 0.00 -0.74 0.00 0.00 36.82 36.91 3lyl h ILE 203 CO -0.02 0.38 0.68 0.00 0.00 0.00 0.00 178.15 179.18 3lyl h ALA 204 N 1.12 2.85 0.00 1.87 0.00 -0.91 0.43 119.26 124.62 3lyl h ALA 204 Ca 0.19 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3lyl h ALA 204 Cb 0.43 0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.29 3lyl h ALA 204 CO 0.01 -1.15 0.00 0.25 0.00 0.00 0.00 179.25 178.36 3lyl n THR 205 N -4.20 0.97 0.99 0.00 -2.24 -0.85 -2.67 114.28 106.27 3lyl n THR 205 Ca 0.19 0.25 0.11 0.00 -2.27 0.00 0.00 64.05 62.33 3lyl n THR 205 Cb 1.00 -1.04 0.02 0.00 -2.10 0.00 0.00 70.33 68.21 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 -1.66 1.47 -4.10 -0.78 5.02 0.15 -4.86 118.16 113.40 3lyl n LYS 206 Ca 0.03 -1.20 -0.35 0.00 -2.02 0.00 0.00 58.31 54.77 3lyl n LYS 206 Cb 0.18 -1.47 -0.14 0.00 -0.02 0.00 0.00 35.03 33.59 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 -2.35 3.39 0.17 -0.18 1.01 -1.09 -4.83 121.20 117.32 3lyl s ILE 207 Ca 0.20 -0.50 -0.18 0.00 0.00 0.00 0.00 60.65 60.17 3lyl s ILE 207 Cb 0.18 -2.52 0.11 0.00 0.01 0.00 0.00 42.46 40.24 3lyl s ILE 207 CO 0.51 0.45 1.64 -0.65 0.00 0.00 0.00 174.94 176.88 3lyl h PRO 208 N 7.72 -0.10 0.00 2.79 0.11 -1.83 0.15 132.00 140.84 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 1.17 0.02 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 3lyl h PRO 208 CO 0.60 -0.07 -0.00 0.66 -0.21 0.00 0.00 178.00 178.98 3lyl h SER 209 N -0.11 0.00 -0.10 -2.05 4.64 -1.92 -3.46 113.55 110.55 3lyl h SER 209 Ca 0.20 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.48 3lyl h SER 209 Cb 0.42 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.49 3lyl h SER 209 CO -0.49 0.00 -0.04 0.61 -0.87 0.00 0.00 176.83 176.05 3lyl n GLY 210 N 0.13 0.54 3.87 -0.77 0.00 0.53 -5.03 105.19 104.46 3lyl n GLY 210 Ca 0.01 -0.33 -0.37 0.00 0.00 0.00 0.00 46.02 45.32 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 -1.28 3.62 -0.05 1.61 -1.52 -1.26 -4.89 119.66 115.88 3lyl s GLN 211 Ca 0.00 0.07 -0.19 0.00 -1.95 0.00 0.00 55.36 53.29 3lyl s GLN 211 Cb 0.00 -3.19 -0.05 0.00 -0.22 0.00 0.00 33.01 29.55 3lyl s GLN 211 CO 0.00 0.73 0.53 0.42 -0.25 0.00 0.00 175.29 176.72 3lyl s ILE 212 N -1.08 5.05 1.04 1.08 1.09 -1.26 -4.95 121.20 122.17 3lyl s ILE 212 Ca 0.19 1.08 -0.17 0.00 -1.10 0.00 0.00 60.65 60.65 3lyl s ILE 212 Cb -0.14 -3.86 0.25 0.00 -1.06 0.00 0.00 42.46 37.66 3lyl s ILE 212 CO 0.09 0.39 0.99 0.61 -0.10 0.00 0.00 174.94 176.92 3lyl n GLY 213 N 2.73 -2.50 3.29 6.18 0.00 -0.39 -4.82 105.19 109.68 3lyl n GLY 213 Ca -0.08 -1.53 -0.16 0.00 0.00 0.00 0.00 46.02 44.26 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 -5.24 1.20 0.39 1.61 -1.05 -1.26 -2.01 118.70 112.34 3lyl s GLU 214 Ca 0.63 -1.57 0.10 0.00 -0.15 0.00 0.00 54.97 53.98 3lyl s GLU 214 Cb -0.05 -0.62 0.88 0.00 -0.44 0.00 0.00 34.13 33.89 3lyl s GLU 214 CO 0.47 -0.01 1.94 -1.35 0.95 0.00 0.00 175.26 177.26 3lyl h PRO 215 N 2.62 0.59 -0.47 -4.83 0.11 -1.92 -0.05 132.00 128.04 3lyl h PRO 215 Ca -0.37 -0.04 0.11 0.00 0.11 0.00 0.00 66.00 65.81 3lyl h PRO 215 Cb 1.21 -0.13 -0.02 0.00 0.11 0.00 0.00 31.00 32.16 3lyl h PRO 215 CO 0.64 0.39 0.33 0.87 -0.21 0.00 0.00 178.00 180.02 3lyl h LYS 216 N 0.60 0.15 -0.73 1.05 1.57 -1.94 -1.36 116.57 115.91 3lyl h LYS 216 Ca 0.34 -0.01 0.02 0.00 -1.87 0.00 0.00 60.65 59.14 3lyl h LYS 216 Cb 0.53 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.76 3lyl h LYS 216 CO -0.12 0.10 0.47 -0.44 -0.57 0.00 0.00 179.45 178.89 3lyl h ASP 217 N 0.15 0.79 -0.06 0.86 3.32 -1.40 0.14 116.42 120.22 3lyl h ASP 217 Ca 0.22 -0.01 -0.20 0.00 0.02 0.00 0.00 57.03 57.06 3lyl h ASP 217 Cb 0.69 -0.18 0.01 0.00 0.22 0.00 0.00 39.33 40.07 3lyl h ASP 217 CO -0.03 0.56 -0.75 0.40 -1.72 0.00 0.00 179.24 177.69 3lyl h ILE 218 N 0.94 1.33 -0.92 0.35 1.08 -1.38 -3.14 117.51 115.77 3lyl h ILE 218 Ca 0.28 -2.04 -0.01 0.00 -0.39 0.00 0.00 64.86 62.70 3lyl h ILE 218 Cb -0.04 2.29 -0.04 0.00 -3.07 0.00 0.00 36.82 35.96 3lyl h ILE 218 CO -0.09 0.62 0.52 0.00 -0.69 0.00 0.00 178.15 178.51 3lyl h ALA 219 N 0.44 1.17 -0.64 1.87 0.00 -0.91 -0.96 119.26 120.23 3lyl h ALA 219 Ca -0.08 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 3lyl h ALA 219 Cb 1.41 -0.37 -0.03 0.00 0.00 0.00 0.00 17.79 18.80 3lyl h ALA 219 CO 0.15 0.66 0.39 0.00 0.00 0.00 0.00 179.25 180.45 3lyl h ALA 220 N 1.28 0.82 -0.34 0.00 0.00 -0.77 0.60 119.26 120.86 3lyl h ALA 220 Ca 0.32 -0.08 -0.10 0.00 0.00 0.00 0.00 54.91 55.06 3lyl h ALA 220 Cb -0.00 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 3lyl h ALA 220 CO -0.06 0.30 -0.17 0.00 0.00 0.00 0.00 179.25 179.32 3lyl h ALA 221 N 1.20 0.48 -0.20 0.00 0.00 -1.38 -1.61 119.26 117.74 3lyl h ALA 221 Ca 0.23 -0.35 0.01 0.00 0.00 0.00 0.00 54.91 54.80 3lyl h ALA 221 Cb -0.02 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3lyl h ALA 221 CO -0.04 0.40 0.11 0.28 0.00 0.00 0.00 179.25 180.00 3lyl h VAL 222 N 0.49 1.02 -0.61 0.00 2.07 -1.03 -1.07 116.25 117.12 3lyl h VAL 222 Ca 0.08 -0.08 -0.07 0.00 0.82 0.00 0.00 66.70 67.44 3lyl h VAL 222 Cb 0.71 0.76 -0.03 0.00 -1.52 0.00 0.00 31.29 31.21 3lyl h VAL 222 CO 0.05 0.04 0.09 0.00 0.02 0.00 0.00 177.57 177.78 3lyl h ALA 223 N 1.09 1.01 0.45 1.67 0.00 -0.86 -0.06 119.26 122.55 3lyl h ALA 223 Ca 0.08 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 3lyl h ALA 223 Cb -0.00 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 3lyl h ALA 223 CO -0.04 0.63 -0.42 0.35 0.00 0.00 0.00 179.25 179.77 3lyl h PHE 224 N 0.94 -1.15 -0.62 0.00 3.57 -1.02 -1.38 116.94 117.27 3lyl h PHE 224 Ca 0.19 0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.85 3lyl h PHE 224 Cb 0.42 0.44 -0.03 0.00 2.79 0.00 0.00 35.95 39.57 3lyl h PHE 224 CO 0.03 -0.56 0.44 -0.07 -2.23 0.00 0.00 178.31 175.91 3lyl h LEU 225 N -0.85 0.13 -0.75 0.59 3.38 -0.85 0.12 115.31 117.07 3lyl h LEU 225 Ca -0.06 0.01 -0.09 0.00 0.09 0.00 0.00 57.88 57.83 3lyl h LEU 225 Cb 0.73 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.45 3lyl h LEU 225 CO -0.03 0.07 -0.42 0.00 0.09 0.00 0.00 178.44 178.15 3lyl h ALA 226 N 1.70 0.92 -2.32 1.53 0.00 -0.67 -3.44 119.26 116.98 3lyl h ALA 226 Ca 0.30 -0.38 -0.50 0.00 0.00 0.00 0.00 54.91 54.33 3lyl h ALA 226 Cb 0.99 -0.07 0.14 0.00 0.00 0.00 0.00 17.79 18.85 3lyl h ALA 226 CO -0.04 0.52 0.28 -1.54 0.00 0.00 0.00 179.25 178.47 3lyl s SER 227 N -6.45 3.88 0.37 0.00 1.04 0.40 -4.94 113.70 108.01 3lyl s SER 227 Ca 0.01 1.65 0.14 0.00 0.48 0.00 0.00 55.95 58.23 3lyl s SER 227 Cb 0.10 -2.33 0.74 0.00 0.10 0.00 0.00 66.02 64.63 3lyl s SER 227 CO 0.70 -2.40 1.82 -0.08 0.98 0.00 0.00 173.24 174.25 3lyl h GLU 228 N -1.39 0.00 0.00 4.02 4.57 -1.84 -2.74 114.58 117.20 3lyl h GLU 228 Ca -0.47 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.71 3lyl h GLU 228 Cb 1.26 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.85 3lyl h GLU 228 CO 0.53 0.38 0.00 -0.85 -1.18 0.00 0.00 179.01 177.89 3lyl n GLU 229 N -3.98 0.38 -0.63 1.92 0.28 -1.26 -2.01 120.64 115.34 3lyl n GLU 229 Ca -0.02 0.06 0.06 0.00 -0.16 0.00 0.00 57.16 57.10 3lyl n GLU 229 Cb 0.42 -1.50 0.30 0.00 1.43 0.00 0.00 31.44 32.09 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 -1.25 3.42 0.28 -1.84 0.00 -1.03 -4.66 120.51 115.43 3lyl n ALA 230 Ca 0.12 -1.38 0.14 0.00 0.00 0.00 0.00 53.44 52.31 3lyl n ALA 230 Cb 0.17 -1.08 0.82 0.00 0.00 0.00 0.00 19.45 19.36 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 3.03 0.00 -0.72 0.00 2.10 -1.58 -2.42 116.57 116.98 3lyl h LYS 231 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3lyl h LYS 231 Cb 1.52 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.85 3lyl h LYS 231 CO 0.33 0.05 0.00 0.98 -2.00 0.00 0.00 179.45 178.81 3lyl n TYR 232 N -3.82 1.13 -3.70 0.07 9.36 -1.26 -4.82 117.16 114.12 3lyl n TYR 232 Ca -0.03 -0.52 -0.38 0.00 3.32 0.00 0.00 57.90 60.30 3lyl n TYR 232 Cb 0.15 -0.07 -0.12 0.00 -0.63 0.00 0.00 39.34 38.67 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 -1.24 4.39 -0.04 2.97 1.01 -0.91 -5.08 121.20 122.29 3lyl s ILE 233 Ca 0.50 -0.42 -0.18 0.00 0.00 0.00 0.00 60.65 60.54 3lyl s ILE 233 Cb 0.28 -3.20 0.04 0.00 0.01 0.00 0.00 42.46 39.58 3lyl s ILE 233 CO 0.31 0.13 0.40 0.28 0.00 0.00 0.00 174.94 176.07 3lyl s THR 234 N 1.59 0.04 -0.02 2.92 -1.32 -1.26 -4.63 115.64 112.95 3lyl s THR 234 Ca 0.05 -0.31 0.00 0.00 -1.21 0.00 0.00 61.69 60.21 3lyl s THR 234 Cb -0.17 -0.70 0.00 0.00 -1.51 0.00 0.00 72.50 70.13 3lyl s THR 234 CO 0.05 -0.17 0.00 0.61 -2.21 0.00 0.00 174.62 172.90 3lyl n GLY 235 N 1.40 0.47 3.93 6.08 0.00 0.27 -4.92 105.19 112.42 3lyl n GLY 235 Ca -0.20 -0.26 -0.25 0.00 0.00 0.00 0.00 46.02 45.31 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 -0.57 3.38 -0.26 1.61 -1.52 -1.25 -4.73 119.66 116.33 3lyl s GLN 236 Ca 0.00 -0.67 -0.01 0.00 -1.95 0.00 0.00 55.36 52.73 3lyl s GLN 236 Cb 0.00 -2.91 0.03 0.00 -0.22 0.00 0.00 33.01 29.91 3lyl s GLN 236 CO 0.00 0.50 -0.05 0.99 -0.25 0.00 0.00 175.29 176.47 3lyl s THR 237 N -1.80 2.86 -0.41 -0.19 2.01 -1.26 -0.81 115.64 116.05 3lyl s THR 237 Ca 0.34 -1.10 -0.16 0.00 0.31 0.00 0.00 61.69 61.08 3lyl s THR 237 Cb -0.10 -2.49 0.02 0.00 0.01 0.00 0.00 72.50 69.93 3lyl s THR 237 CO 0.28 0.15 0.39 -0.22 -0.69 0.00 0.00 174.62 174.53 3lyl s LEU 238 N 1.31 4.84 -0.24 4.42 2.96 0.79 -4.95 118.68 127.81 3lyl s LEU 238 Ca -0.01 -0.65 -0.25 0.00 -0.22 0.00 0.00 54.13 53.00 3lyl s LEU 238 Cb -0.17 -2.33 -0.00 0.00 0.50 0.00 0.00 46.19 44.19 3lyl s LEU 238 CO -0.04 -0.51 0.84 -1.00 -1.32 0.00 0.00 176.35 174.32 3lyl s HIS 239 N 2.01 3.31 -0.60 5.38 3.76 -1.26 -0.87 115.29 127.02 3lyl s HIS 239 Ca 0.10 1.14 0.03 0.00 -0.15 0.00 0.00 55.06 56.18 3lyl s HIS 239 Cb -0.17 -3.07 0.15 0.00 1.11 0.00 0.00 32.58 30.60 3lyl s HIS 239 CO 0.12 -0.41 0.38 0.08 -0.85 0.00 0.00 174.74 174.06 3lyl s VAL 240 N 2.87 2.98 0.00 -0.90 1.01 -0.67 -4.86 120.40 120.82 3lyl s VAL 240 Ca 0.35 -3.51 0.00 0.00 0.00 0.00 0.00 61.98 58.82 3lyl s VAL 240 Cb -0.15 -3.00 0.00 0.00 0.00 0.00 0.00 36.38 33.23 3lyl s VAL 240 CO 0.07 -0.88 0.69 -0.46 0.00 0.00 0.00 175.10 174.52 3lyl n ASN 241 N 2.87 0.00 -0.43 3.32 0.23 -1.26 -1.00 115.26 118.98 3lyl n ASN 241 Ca 0.10 -1.44 -0.06 0.00 -0.53 0.00 0.00 54.58 52.65 3lyl n ASN 241 Cb 0.34 -0.09 -0.02 0.00 -2.08 0.00 0.00 39.78 37.93 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 0.57 0.08 4.83 0.00 -1.26 -4.58 105.19 104.83 3lyl n GLY 242 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 0.36 0.63 2.20 -0.02 0.00 -1.26 -3.91 105.19 103.19 3lyl n GLY 243 Ca -0.06 -0.62 -0.06 0.00 0.00 0.00 0.00 46.02 45.29 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 -0.03 -1.56 -1.89 1.61 9.36 -1.26 -4.65 117.16 118.74 3lyl n TYR 245 Ca 0.00 0.25 0.00 0.00 3.32 0.00 0.00 57.90 61.47 3lyl n TYR 245 Cb 0.00 -1.04 0.00 0.00 -0.63 0.00 0.00 39.34 37.67 3lyl n TYR 245 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08