#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df4 s LYS 2 N 0.00 0.62 -0.34 0.00 0.00 -1.26 -5.12 119.74 113.64 3df4 s LYS 2 Ca 0.00 1.32 0.06 0.00 0.00 0.00 0.00 55.97 57.35 3df4 s LYS 2 Cb 0.00 0.49 0.19 0.00 0.00 0.00 0.00 37.83 38.51 3df4 s LYS 2 CO 0.00 -0.18 0.58 0.15 0.00 0.00 0.00 175.35 175.90 3df4 s LYS 3 N 2.27 0.64 0.04 1.78 3.01 -1.26 -5.16 119.74 121.06 3df4 s LYS 3 Ca -0.08 0.14 -0.04 0.00 -1.01 0.00 0.00 55.97 54.99 3df4 s LYS 3 Cb -0.09 0.09 -0.02 0.00 -1.01 0.00 0.00 37.83 36.81 3df4 s LYS 3 CO -0.19 -1.11 0.05 0.54 0.51 0.00 0.00 175.35 175.15 3df4 s VAL 4 N 2.38 0.15 0.82 3.17 0.11 -1.26 -5.16 120.40 120.61 3df4 s VAL 4 Ca 0.12 -1.27 -0.20 0.00 -2.93 0.00 0.00 61.98 57.70 3df4 s VAL 4 Cb -0.08 -1.01 -0.15 0.00 -1.53 0.00 0.00 36.38 33.61 3df4 s VAL 4 CO -0.18 -0.70 -1.10 0.00 -3.33 0.00 0.00 175.10 169.79 3df4 n GLN 5 N 0.64 0.00 0.00 1.54 10.64 -1.26 -4.90 117.38 124.04 3df4 n GLN 5 Ca -0.18 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 54.99 3df4 n GLN 5 Cb 0.59 -0.82 0.00 0.00 -0.86 0.00 0.00 30.24 29.15 3df4 n GLN 5 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 3df4 n ALA 6 N -2.62 -1.52 -2.92 2.61 0.00 -1.26 -5.01 120.51 109.79 3df4 n ALA 6 Ca -0.02 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.32 3df4 n ALA 6 Cb 0.57 -0.32 0.01 0.00 0.00 0.00 0.00 19.45 19.71 3df4 n ALA 6 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.50 178.48 3df4 n TYR 7 N 0.44 -3.39 -2.78 0.00 4.19 -1.26 -5.00 117.16 109.36 3df4 n TYR 7 Ca 0.00 1.40 -0.25 0.00 3.31 0.00 0.00 57.90 62.36 3df4 n TYR 7 Cb 0.00 -3.71 0.02 0.00 0.49 0.00 0.00 39.34 36.14 3df4 n TYR 7 CO 0.00 0.00 0.00 0.14 0.91 0.00 0.00 176.86 177.91 3df4 s VAL 8 N -2.25 4.02 -0.02 2.97 -7.23 0.53 -4.95 120.40 113.47 3df4 s VAL 8 Ca 0.21 -0.27 -0.01 0.00 -1.81 0.00 0.00 61.98 60.10 3df4 s VAL 8 Cb -0.05 -3.52 0.01 0.00 0.56 0.00 0.00 36.38 33.38 3df4 s VAL 8 CO 0.76 -0.43 0.05 -0.54 -0.31 0.00 0.00 175.10 174.63 3df4 s LYS 9 N -4.70 0.04 0.05 4.82 1.02 -1.26 -1.07 119.74 118.64 3df4 s LYS 9 Ca 0.50 0.12 -0.25 0.00 0.02 0.00 0.00 55.97 56.35 3df4 s LYS 9 Cb -0.10 -0.04 0.06 0.00 -0.52 0.00 0.00 37.83 37.23 3df4 s LYS 9 CO 0.41 -0.05 0.59 -0.48 -0.92 0.00 0.00 175.35 174.90 3df4 s LEU 10 N 0.31 -0.39 -0.46 3.17 0.05 -0.66 -5.00 118.68 115.69 3df4 s LEU 10 Ca -0.02 0.28 -0.06 0.00 0.05 0.00 0.00 54.13 54.38 3df4 s LEU 10 Cb -0.04 2.39 0.12 0.00 -2.05 0.00 0.00 46.19 46.61 3df4 s LEU 10 CO -0.01 -0.76 0.29 -1.10 -0.55 0.00 0.00 176.35 174.22 3df4 s GLN 11 N -2.47 2.28 0.09 1.48 -0.21 -1.26 -0.37 119.66 119.20 3df4 s GLN 11 Ca -0.05 -1.86 0.06 0.00 0.02 0.00 0.00 55.36 53.53 3df4 s GLN 11 Cb -0.01 -3.76 -0.04 0.00 1.00 0.00 0.00 33.01 30.20 3df4 s GLN 11 CO -0.02 -1.14 -0.05 0.54 -2.12 0.00 0.00 175.29 172.50 3df4 s VAL 12 N 1.14 3.69 1.04 1.09 0.11 -1.22 -4.92 120.40 121.33 3df4 s VAL 12 Ca 0.08 -1.09 -0.17 0.00 -2.93 0.00 0.00 61.98 57.87 3df4 s VAL 12 Cb -0.24 -2.73 0.05 0.00 -1.53 0.00 0.00 36.38 31.93 3df4 s VAL 12 CO -0.03 0.15 0.04 0.00 -3.33 0.00 0.00 175.10 171.93 3df4 n ALA 13 N 0.73 -3.71 -0.82 1.54 0.00 -1.26 -2.88 120.51 114.12 3df4 n ALA 13 Ca -0.12 -1.00 0.00 0.00 0.00 0.00 0.00 53.44 52.32 3df4 n ALA 13 Cb 0.52 -1.57 0.00 0.00 0.00 0.00 0.00 19.45 18.40 3df4 n ALA 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df4 n ALA 14 N -3.95 -0.08 -3.03 0.00 0.00 -1.21 -4.23 120.51 108.00 3df4 n ALA 14 Ca 0.03 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.04 3df4 n ALA 14 Cb 0.59 0.00 0.01 0.00 0.00 0.00 0.00 19.45 20.05 3df4 n ALA 14 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3df4 n GLY 15 N -0.34 5.09 3.65 0.00 0.00 -1.26 -4.57 105.19 107.76 3df4 n GLY 15 Ca 0.00 -2.66 -0.01 0.00 0.00 0.00 0.00 46.02 43.35 3df4 n GLY 15 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 3df4 s MET 16 N -2.65 0.14 0.02 1.61 -2.45 -1.26 -5.03 119.30 109.68 3df4 s MET 16 Ca 0.31 0.21 -0.29 0.00 -1.25 0.00 0.00 55.69 54.67 3df4 s MET 16 Cb 0.04 0.04 0.10 0.00 1.25 0.00 0.00 34.83 36.26 3df4 s MET 16 CO 0.09 -0.02 1.13 0.00 1.05 0.00 0.00 175.02 177.27 3df4 s ALA 17 N 0.75 -1.98 0.00 4.11 0.00 -1.26 -4.35 121.76 119.03 3df4 s ALA 17 Ca -0.03 0.65 0.00 0.00 0.00 0.00 0.00 51.96 52.57 3df4 s ALA 17 Cb -0.03 0.40 0.00 0.00 0.00 0.00 0.00 23.12 23.49 3df4 s ALA 17 CO -0.12 -0.96 0.00 -1.71 0.00 0.00 0.00 175.76 172.97 3df4 n ASN 18 N -0.41 0.00 -4.51 0.00 2.85 -1.26 -4.98 115.26 106.95 3df4 n ASN 18 Ca -0.07 0.00 -0.44 0.00 -0.11 0.00 0.00 54.58 53.97 3df4 n ASN 18 Cb 0.61 0.00 -0.01 0.00 1.24 0.00 0.00 39.78 41.63 3df4 n ASN 18 CO 0.00 0.00 0.00 -2.65 -2.11 0.00 0.00 177.26 172.50 3df4 n PRO 19 N 0.00 0.84 0.28 1.20 -0.02 -1.26 -4.24 135.00 131.80 3df4 n PRO 19 Ca 0.00 0.30 -0.14 0.00 -2.02 0.00 0.00 63.50 61.64 3df4 n PRO 19 Cb 0.00 -1.59 -0.07 0.00 -0.02 0.00 0.00 33.50 31.81 3df4 n PRO 19 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 3df4 h SER 20 N 1.35 -0.61 0.14 2.55 0.87 -1.97 -0.75 113.55 115.12 3df4 h SER 20 Ca -0.38 -0.05 0.02 0.00 -1.23 0.00 0.00 61.79 60.14 3df4 h SER 20 Cb 1.38 0.16 -0.04 0.00 -0.44 0.00 0.00 62.40 63.46 3df4 h SER 20 CO 0.56 -0.25 -0.31 -0.65 -0.53 0.00 0.00 176.83 175.65 3df4 h PRO 21 N -1.03 -0.52 0.55 2.24 0.11 -1.99 -3.20 132.00 128.16 3df4 h PRO 21 Ca -0.07 0.04 -0.03 0.00 0.11 0.00 0.00 66.00 66.04 3df4 h PRO 21 Cb 0.63 0.12 0.01 0.00 0.11 0.00 0.00 31.00 31.86 3df4 h PRO 21 CO 0.12 -0.35 -0.27 -1.35 -0.21 0.00 0.00 178.00 175.95 3df4 h PRO 22 N -0.54 -0.72 0.00 1.05 0.11 -1.96 -3.46 132.00 126.48 3df4 h PRO 22 Ca 0.03 0.05 0.00 0.00 0.11 0.00 0.00 66.00 66.19 3df4 h PRO 22 Cb 0.57 0.16 0.00 0.00 0.11 0.00 0.00 31.00 31.84 3df4 h PRO 22 CO -0.17 -0.43 0.00 0.28 -0.21 0.00 0.00 178.00 177.47 3df4 n VAL 23 N -5.36 0.00 0.00 3.15 0.31 -0.34 -4.80 118.33 111.30 3df4 n VAL 23 Ca -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.21 3df4 n VAL 23 Cb 0.33 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.26 3df4 n VAL 23 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3df4 n GLY 24 N 5.00 1.93 0.51 2.92 0.00 -0.91 -1.54 105.19 113.11 3df4 n GLY 24 Ca 0.00 0.51 0.37 0.00 0.00 0.00 0.00 46.02 46.91 3df4 n GLY 24 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3df4 h PRO 25 N 0.00 0.10 -0.16 1.61 0.11 -1.87 0.14 132.00 131.93 3df4 h PRO 25 Ca 0.00 -0.01 0.02 0.00 0.11 0.00 0.00 66.00 66.12 3df4 h PRO 25 Cb 0.00 -0.02 -0.03 0.00 0.11 0.00 0.00 31.00 31.06 3df4 h PRO 25 CO 0.00 0.07 -0.16 0.00 -0.21 0.00 0.00 178.00 177.70 3df4 h ALA 26 N 1.46 -0.36 0.00 -0.75 0.00 -1.52 -2.66 119.26 115.42 3df4 h ALA 26 Ca 0.76 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.68 3df4 h ALA 26 Cb 2.56 0.90 0.00 0.00 0.00 0.00 0.00 17.79 21.25 3df4 h ALA 26 CO -0.25 -0.45 -0.95 1.47 0.00 0.00 0.00 179.25 179.06 3df4 n LEU 27 N -3.51 0.63 0.03 0.00 -0.00 -1.06 -4.12 117.00 108.98 3df4 n LEU 27 Ca -0.01 0.02 0.14 0.00 -0.00 0.00 0.00 56.01 56.16 3df4 n LEU 27 Cb 0.09 -0.11 0.60 0.00 -0.00 0.00 0.00 43.42 44.00 3df4 n LEU 27 CO -0.01 0.03 1.16 1.23 -0.00 0.00 0.00 177.39 179.80 3df4 h GLY 28 N 4.55 0.23 0.97 1.47 0.00 -0.45 -1.17 103.07 108.67 3df4 h GLY 28 Ca 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 47.33 47.25 3df4 h GLY 28 CO 0.00 0.05 0.23 1.46 0.00 0.00 0.00 176.54 178.28 3df4 h GLN 29 N 0.17 0.58 -0.07 4.80 4.20 -1.63 -2.00 115.11 121.16 3df4 h GLN 29 Ca 0.19 -0.07 0.02 0.00 0.06 0.00 0.00 58.65 58.86 3df4 h GLN 29 Cb 0.55 -0.11 -0.00 0.00 0.30 0.00 0.00 27.48 28.21 3df4 h GLN 29 CO -0.03 0.47 0.06 1.96 -0.67 0.00 0.00 178.83 180.62 3df4 h GLN 30 N 0.54 0.00 0.00 1.46 1.08 -1.47 -3.45 115.11 113.27 3df4 h GLN 30 Ca 0.15 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.35 3df4 h GLN 30 Cb 0.05 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.48 3df4 h GLN 30 CO -0.02 0.00 0.00 0.41 -0.95 0.00 0.00 178.83 178.27 3df4 n GLY 31 N -1.46 1.70 3.82 3.46 0.00 -0.75 -5.03 105.19 106.94 3df4 n GLY 31 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 3df4 n GLY 31 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3df4 s VAL 32 N -2.00 4.30 -0.75 1.61 1.01 -1.16 -4.83 120.40 118.58 3df4 s VAL 32 Ca 0.00 1.26 -0.20 0.00 0.00 0.00 0.00 61.98 63.04 3df4 s VAL 32 Cb 0.00 -3.60 0.11 0.00 0.00 0.00 0.00 36.38 32.88 3df4 s VAL 32 CO 0.00 -0.48 0.95 0.20 0.00 0.00 0.00 175.10 175.77 3df4 s ASN 33 N -2.58 6.36 0.08 3.32 0.02 -1.26 -4.67 114.94 116.22 3df4 s ASN 33 Ca 0.62 -1.56 -0.18 0.00 -1.02 0.00 0.00 52.86 50.72 3df4 s ASN 33 Cb -0.11 -2.37 -0.05 0.00 0.02 0.00 0.00 41.25 38.73 3df4 s ASN 33 CO 0.24 -1.19 1.31 0.40 0.02 0.00 0.00 177.10 177.88 3df4 h ILE 34 N 5.85 0.00 -0.61 0.60 1.08 -1.94 -2.33 117.51 120.17 3df4 h ILE 34 Ca -0.11 0.00 0.09 0.00 -0.39 0.00 0.00 64.86 64.45 3df4 h ILE 34 Cb 1.06 0.00 -0.11 0.00 -3.07 0.00 0.00 36.82 34.70 3df4 h ILE 34 CO 1.11 0.00 -0.44 -0.03 -0.69 0.00 0.00 178.15 178.11 3df4 h MET 35 N -0.14 -0.20 -0.10 2.37 4.05 -1.97 -0.30 114.93 118.63 3df4 h MET 35 Ca 0.06 0.01 0.04 0.00 -0.28 0.00 0.00 59.70 59.54 3df4 h MET 35 Cb 0.30 0.05 -0.06 0.00 -0.80 0.00 0.00 31.60 31.08 3df4 h MET 35 CO -0.40 -0.13 -0.34 1.49 0.23 0.00 0.00 176.91 177.75 3df4 h GLU 36 N -0.21 -0.42 -0.64 0.39 4.81 -1.90 -2.34 114.58 114.26 3df4 h GLU 36 Ca 0.19 0.03 0.04 0.00 -0.13 0.00 0.00 59.36 59.48 3df4 h GLU 36 Cb 0.56 0.10 -0.05 0.00 0.63 0.00 0.00 28.75 29.99 3df4 h GLU 36 CO -0.71 -0.28 0.38 0.35 -0.73 0.00 0.00 179.01 178.02 3df4 h PHE 37 N -0.44 0.71 -0.32 0.92 3.57 -0.89 0.21 116.94 120.70 3df4 h PHE 37 Ca 0.08 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.67 3df4 h PHE 37 Cb 0.57 -0.22 -0.08 0.00 2.79 0.00 0.00 35.95 39.00 3df4 h PHE 37 CO -0.41 0.38 -0.42 0.00 -2.23 0.00 0.00 178.31 175.63 3df4 h LYS 39 N -0.38 0.73 -0.01 0.00 1.79 -1.30 -2.70 116.57 114.71 3df4 h LYS 39 Ca 0.12 -0.50 0.02 0.00 -2.18 0.00 0.00 60.65 58.11 3df4 h LYS 39 Cb 0.59 0.07 -0.02 0.00 -1.58 0.00 0.00 32.23 31.29 3df4 h LYS 39 CO -0.52 1.12 -0.08 0.00 -1.08 0.00 0.00 179.45 178.89 3df4 h ALA 40 N 0.61 -0.08 0.39 3.86 0.00 -0.02 -0.42 119.26 123.60 3df4 h ALA 40 Ca -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 3df4 h ALA 40 Cb 1.12 0.15 0.00 0.00 0.00 0.00 0.00 17.79 19.07 3df4 h ALA 40 CO 0.11 -0.57 -0.19 0.35 0.00 0.00 0.00 179.25 178.95 3df4 h PHE 41 N -0.14 -0.49 0.00 0.00 3.57 0.54 -2.72 116.94 117.70 3df4 h PHE 41 Ca 0.04 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.53 3df4 h PHE 41 Cb 0.19 0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.09 3df4 h PHE 41 CO -0.16 -0.30 0.30 -0.91 -2.23 0.00 0.00 178.31 175.01 3df4 h ASN 42 N -0.54 0.00 0.22 0.41 2.35 -1.51 -1.33 115.58 115.19 3df4 h ASN 42 Ca -0.05 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.69 3df4 h ASN 42 Cb 0.40 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.78 3df4 h ASN 42 CO 0.09 0.00 -0.11 0.00 -1.65 0.00 0.00 177.43 175.76 3df4 h ALA 43 N 1.28 -0.30 0.00 -0.83 0.00 -0.73 -3.11 119.26 115.57 3df4 h ALA 43 Ca 0.00 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 3df4 h ALA 43 Cb 0.59 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 3df4 h ALA 43 CO 0.00 -0.52 -0.41 0.87 0.00 0.00 0.00 179.25 179.19 3df4 h LYS 44 N -0.60 0.00 0.00 0.00 1.57 -1.29 -3.21 116.57 113.04 3df4 h LYS 44 Ca -0.03 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 3df4 h LYS 44 Cb 0.44 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.75 3df4 h LYS 44 CO 0.05 0.33 0.00 1.79 -0.57 0.00 0.00 179.45 181.05 3df4 h THR 45 N 0.00 0.00 -0.38 -0.16 1.35 -1.34 -1.98 112.91 110.40 3df4 h THR 45 Ca -0.01 -0.16 -0.04 0.00 -0.55 0.00 0.00 66.41 65.65 3df4 h THR 45 Cb 1.27 0.98 -0.02 0.00 -1.73 0.00 0.00 68.15 68.65 3df4 h THR 45 CO 0.04 0.00 0.07 0.44 -0.25 0.00 0.00 175.52 175.82 3df4 h ASP 46 N 0.00 0.59 -0.23 5.36 3.32 -1.54 -3.04 116.42 120.88 3df4 h ASP 46 Ca 0.00 -0.25 -0.06 0.00 0.02 0.00 0.00 57.03 56.73 3df4 h ASP 46 Cb 0.18 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.57 3df4 h ASP 46 CO 0.00 0.69 -0.11 0.28 -1.72 0.00 0.00 179.24 178.39 3df4 h SER 47 N 0.47 0.49 -4.30 6.45 0.02 -1.58 -3.43 113.55 111.67 3df4 h SER 47 Ca 0.12 -0.41 -0.51 0.00 -0.84 0.00 0.00 61.79 60.15 3df4 h SER 47 Cb 0.35 -0.14 0.13 0.00 0.14 0.00 0.00 62.40 62.88 3df4 h SER 47 CO 0.01 0.79 0.31 -0.51 -1.14 0.00 0.00 176.83 176.29 3df4 s ILE 48 N -4.61 3.29 -0.39 3.27 2.07 -1.06 -4.84 121.20 118.92 3df4 s ILE 48 Ca -0.14 0.42 -0.42 0.00 -1.41 0.00 0.00 60.65 59.10 3df4 s ILE 48 Cb 0.07 -2.90 -0.17 0.00 0.13 0.00 0.00 42.46 39.59 3df4 s ILE 48 CO 0.77 -0.55 1.86 -0.62 -1.91 0.00 0.00 174.94 174.50 3df4 n GLU 49 N -3.55 0.62 -2.90 3.50 -0.58 -1.26 -4.87 120.64 111.61 3df4 n GLU 49 Ca 0.09 0.21 -0.38 0.00 -0.42 0.00 0.00 57.16 56.66 3df4 n GLU 49 Cb 0.53 -1.89 -0.06 0.00 -0.57 0.00 0.00 31.44 29.45 3df4 n GLU 49 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 3df4 s LYS 50 N 4.35 4.55 0.00 3.49 1.02 -1.26 -3.59 119.74 128.30 3df4 s LYS 50 Ca 1.06 1.21 0.00 0.00 0.02 0.00 0.00 55.97 58.27 3df4 s LYS 50 Cb -1.23 -3.01 0.00 0.00 -0.52 0.00 0.00 37.83 33.07 3df4 s LYS 50 CO 0.67 0.42 0.00 0.41 -0.92 0.00 0.00 175.35 175.93 3df4 n GLY 51 N 1.01 1.25 3.47 -3.33 0.00 -1.26 -5.02 105.19 101.31 3df4 n GLY 51 Ca -0.02 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.66 3df4 n GLY 51 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3df4 s LEU 52 N 0.00 3.34 -0.29 0.99 1.43 -1.24 -4.85 118.68 118.06 3df4 s LEU 52 Ca 0.00 -0.16 -0.28 0.00 -1.03 0.00 0.00 54.13 52.66 3df4 s LEU 52 Cb 0.00 -1.85 -0.03 0.00 0.03 0.00 0.00 46.19 44.34 3df4 s LEU 52 CO 0.00 0.08 1.96 -2.16 0.23 0.00 0.00 176.35 176.45 3df4 s PRO 53 N 0.93 3.24 -0.19 1.29 0.04 -1.26 -3.28 135.00 135.77 3df4 s PRO 53 Ca 0.02 1.64 -0.04 0.00 0.04 0.00 0.00 61.00 62.66 3df4 s PRO 53 Cb -0.14 -4.27 -0.02 0.00 0.04 0.00 0.00 34.50 30.11 3df4 s PRO 53 CO 0.02 -1.97 -0.04 -1.50 0.04 0.00 0.00 177.00 173.56 3df4 s ILE 54 N 7.47 3.66 -0.18 0.56 -1.16 -1.14 -4.21 121.20 126.20 3df4 s ILE 54 Ca 0.87 -0.42 -0.29 0.00 -0.51 0.00 0.00 60.65 60.31 3df4 s ILE 54 Cb -0.26 -2.64 -0.01 0.00 0.61 0.00 0.00 42.46 40.16 3df4 s ILE 54 CO 0.34 0.45 1.23 -2.16 -2.81 0.00 0.00 174.94 171.99 3df4 s PRO 55 N 0.94 4.22 -0.01 3.50 0.04 -1.26 -3.38 135.00 139.05 3df4 s PRO 55 Ca 0.00 1.60 0.04 0.00 0.04 0.00 0.00 61.00 62.68 3df4 s PRO 55 Cb -0.15 -3.75 -0.03 0.00 0.04 0.00 0.00 34.50 30.61 3df4 s PRO 55 CO 0.01 -0.71 -0.13 0.54 0.04 0.00 0.00 177.00 176.75 3df4 s VAL 56 N 3.49 3.19 -0.27 -0.36 0.11 0.51 -3.55 120.40 123.53 3df4 s VAL 56 Ca 0.53 -0.84 -0.04 0.00 -2.93 0.00 0.00 61.98 58.70 3df4 s VAL 56 Cb -0.20 -2.32 0.02 0.00 -1.53 0.00 0.00 36.38 32.34 3df4 s VAL 56 CO 0.14 0.47 -0.00 -0.69 -3.33 0.00 0.00 175.10 171.69 3df4 s VAL 57 N -0.86 3.35 -0.12 2.04 1.01 -1.23 -1.66 120.40 122.93 3df4 s VAL 57 Ca 0.14 -0.86 -0.11 0.00 0.00 0.00 0.00 61.98 61.15 3df4 s VAL 57 Cb -0.11 -2.71 -0.05 0.00 0.00 0.00 0.00 36.38 33.52 3df4 s VAL 57 CO 0.04 0.16 0.24 -0.63 0.00 0.00 0.00 175.10 174.91 3df4 s ILE 58 N 1.41 5.33 -0.20 2.22 1.01 -0.23 -2.96 121.20 127.78 3df4 s ILE 58 Ca 0.01 0.44 0.01 0.00 0.00 0.00 0.00 60.65 61.12 3df4 s ILE 58 Cb -0.17 -3.55 0.04 0.00 0.01 0.00 0.00 42.46 38.80 3df4 s ILE 58 CO -0.02 0.51 -0.12 0.28 0.00 0.00 0.00 174.94 175.60 3df4 s THR 59 N -0.34 1.77 0.13 2.92 -1.32 -0.31 -0.35 115.64 118.15 3df4 s THR 59 Ca 0.16 -1.07 -0.08 0.00 -1.21 0.00 0.00 61.69 59.49 3df4 s THR 59 Cb -0.13 -1.81 -0.06 0.00 -1.51 0.00 0.00 72.50 68.99 3df4 s THR 59 CO 0.05 0.20 0.42 -0.69 -2.21 0.00 0.00 174.62 172.40 3df4 s VAL 60 N 1.34 5.08 0.55 5.08 1.01 -1.26 -2.41 120.40 129.80 3df4 s VAL 60 Ca -0.01 0.31 0.05 0.00 0.00 0.00 0.00 61.98 62.33 3df4 s VAL 60 Cb -0.16 -3.63 0.04 0.00 0.00 0.00 0.00 36.38 32.63 3df4 s VAL 60 CO -0.08 0.13 0.42 -0.31 0.00 0.00 0.00 175.10 175.25 3df4 s TYR 61 N -1.57 1.55 0.48 5.22 2.02 -0.85 -4.69 117.35 119.50 3df4 s TYR 61 Ca 0.39 -0.86 0.21 0.00 -0.37 0.00 0.00 57.07 56.44 3df4 s TYR 61 Cb -0.13 -1.91 1.30 0.00 -0.40 0.00 0.00 41.96 40.83 3df4 s TYR 61 CO 0.21 -0.52 2.08 0.00 -1.57 0.00 0.00 175.55 175.75 3df4 h ALA 62 N 0.71 1.60 0.00 3.71 0.00 -1.99 0.23 119.26 123.52 3df4 h ALA 62 Ca -0.36 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.45 3df4 h ALA 62 Cb 1.31 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.08 3df4 h ALA 62 CO 0.56 0.14 0.00 -3.47 0.00 0.00 0.00 179.25 176.48 3df4 n ASP 63 N -4.09 0.00 0.00 0.00 -0.08 -1.26 -4.80 116.55 106.32 3df4 n ASP 63 Ca -0.02 0.32 0.00 0.00 -1.51 0.00 0.00 54.79 53.58 3df4 n ASP 63 Cb 0.19 -0.40 0.00 0.00 2.34 0.00 0.00 41.12 43.25 3df4 n ASP 63 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 3df4 n ARG 64 N -1.40 0.00 -0.99 -0.67 1.74 0.81 -4.98 116.66 111.16 3df4 n ARG 64 Ca 0.04 0.00 -0.21 0.00 -0.77 0.00 0.00 57.85 56.92 3df4 n ARG 64 Cb 0.12 -2.51 0.16 0.00 -1.02 0.00 0.00 32.46 29.20 3df4 n ARG 64 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 3df4 n SER 65 N 0.00 -0.92 -3.53 0.55 2.88 -1.26 -4.58 113.62 106.76 3df4 n SER 65 Ca 0.00 -1.13 -0.08 0.00 -1.33 0.00 0.00 58.87 56.33 3df4 n SER 65 Cb 0.00 -0.70 -0.02 0.00 -0.75 0.00 0.00 64.21 62.74 3df4 n SER 65 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3df4 s PHE 66 N -2.67 -0.32 0.08 0.66 -0.71 -1.26 -2.01 117.98 111.75 3df4 s PHE 66 Ca 0.50 0.17 0.02 0.00 -1.04 0.00 0.00 56.93 56.59 3df4 s PHE 66 Cb -0.03 0.55 -0.04 0.00 -1.21 0.00 0.00 43.02 42.29 3df4 s PHE 66 CO 0.37 -0.55 -0.07 0.95 -1.34 0.00 0.00 175.22 174.57 3df4 s THR 67 N -3.10 0.67 -0.04 -4.49 -4.23 -1.01 -4.97 115.64 98.46 3df4 s THR 67 Ca 0.06 -1.61 -0.09 0.00 -1.18 0.00 0.00 61.69 58.87 3df4 s THR 67 Cb -0.01 -1.28 0.01 0.00 1.34 0.00 0.00 72.50 72.56 3df4 s THR 67 CO -0.08 -0.67 0.21 0.72 -0.54 0.00 0.00 174.62 174.26 3df4 s PHE 68 N -2.72 -0.14 -0.28 3.99 -0.71 -1.26 -1.16 117.98 115.71 3df4 s PHE 68 Ca 0.04 0.30 -0.04 0.00 -1.04 0.00 0.00 56.93 56.18 3df4 s PHE 68 Cb -0.01 0.04 0.02 0.00 -1.21 0.00 0.00 43.02 41.86 3df4 s PHE 68 CO -0.02 -0.22 0.02 0.14 -1.34 0.00 0.00 175.22 173.80 3df4 s VAL 69 N -0.62 3.47 -0.36 -2.49 -7.23 -1.15 -4.96 120.40 107.05 3df4 s VAL 69 Ca -0.07 -0.86 -0.27 0.00 -1.81 0.00 0.00 61.98 58.97 3df4 s VAL 69 Cb -0.04 -2.79 0.02 0.00 0.56 0.00 0.00 36.38 34.12 3df4 s VAL 69 CO 0.01 0.12 0.98 0.28 -0.31 0.00 0.00 175.10 176.18 3df4 s THR 70 N 1.42 4.54 0.00 5.32 -1.32 -1.26 -3.56 115.64 120.78 3df4 s THR 70 Ca 0.01 1.34 0.00 0.00 -1.21 0.00 0.00 61.69 61.83 3df4 s THR 70 Cb -0.17 -4.37 0.00 0.00 -1.51 0.00 0.00 72.50 66.45 3df4 s THR 70 CO -0.01 -0.55 0.00 0.29 -2.21 0.00 0.00 174.62 172.14 3df4 n LYS 71 N 6.87 3.71 -4.12 7.08 5.02 -1.23 -5.08 118.16 130.42 3df4 n LYS 71 Ca 0.09 0.00 -0.32 0.00 -2.02 0.00 0.00 58.31 56.06 3df4 n LYS 71 Cb 0.48 0.00 -0.07 0.00 -0.02 0.00 0.00 35.03 35.42 3df4 n LYS 71 CO 0.00 0.00 0.00 -0.08 -0.52 0.00 0.00 177.40 176.80 3df4 s THR 72 N 2.15 4.54 0.60 -0.18 -1.32 -1.26 -4.82 115.64 115.36 3df4 s THR 72 Ca 0.00 -0.57 -0.19 0.00 -1.21 0.00 0.00 61.69 59.72 3df4 s THR 72 Cb 0.00 -3.11 -0.04 0.00 -1.51 0.00 0.00 72.50 67.84 3df4 s THR 72 CO 0.00 0.28 1.05 -0.81 -2.21 0.00 0.00 174.62 172.93 3df4 n PRO 73 N 0.97 1.00 -1.51 7.08 -0.04 -1.26 -4.52 135.00 136.73 3df4 n PRO 73 Ca -0.12 0.39 -0.41 0.00 -0.04 0.00 0.00 63.50 63.32 3df4 n PRO 73 Cb 0.52 -2.26 0.01 0.00 -0.04 0.00 0.00 33.50 31.74 3df4 n PRO 73 CO 0.00 0.00 0.00 -2.30 -0.04 0.00 0.00 175.50 173.16 3df4 n PRO 74 N -1.15 0.79 -0.12 0.54 -0.02 -1.26 -4.75 135.00 129.03 3df4 n PRO 74 Ca 0.14 0.29 -0.02 0.00 -2.02 0.00 0.00 63.50 61.89 3df4 n PRO 74 Cb 0.47 -1.70 0.23 0.00 -0.02 0.00 0.00 33.50 32.48 3df4 n PRO 74 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3df4 h ALA 75 N 0.94 1.30 -0.26 3.55 0.00 -1.97 -0.79 119.26 122.04 3df4 h ALA 75 Ca -0.42 -0.17 0.02 0.00 0.00 0.00 0.00 54.91 54.34 3df4 h ALA 75 Cb 1.38 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 3df4 h ALA 75 CO 0.53 0.50 0.12 0.00 0.00 0.00 0.00 179.25 180.40 3df4 h ALA 76 N 1.42 0.30 -0.30 0.00 0.00 -1.93 0.20 119.26 118.96 3df4 h ALA 76 Ca 0.18 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 3df4 h ALA 76 Cb 0.22 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3df4 h ALA 76 CO -0.01 -0.28 0.12 0.28 0.00 0.00 0.00 179.25 179.36 3df4 h VAL 77 N 0.26 1.18 -0.74 0.00 2.07 -1.81 -1.79 116.25 115.42 3df4 h VAL 77 Ca 0.11 -0.55 0.06 0.00 0.82 0.00 0.00 66.70 67.14 3df4 h VAL 77 Cb 0.04 0.99 -0.05 0.00 -1.52 0.00 0.00 31.29 30.75 3df4 h VAL 77 CO -0.08 0.19 0.49 -0.07 0.02 0.00 0.00 177.57 178.12 3df4 h LEU 78 N 0.33 0.71 -0.58 2.57 3.38 -0.71 -1.28 115.31 119.72 3df4 h LEU 78 Ca 0.10 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.93 3df4 h LEU 78 Cb 0.18 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 3df4 h LEU 78 CO -0.01 0.46 -0.39 -0.07 0.09 0.00 0.00 178.44 178.53 3df4 h LEU 79 N 0.81 0.74 -0.84 1.67 3.38 -0.23 -1.83 115.31 119.01 3df4 h LEU 79 Ca 0.32 -0.33 0.00 0.00 0.09 0.00 0.00 57.88 57.96 3df4 h LEU 79 Cb 0.21 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.71 3df4 h LEU 79 CO -0.10 1.04 0.53 0.11 0.09 0.00 0.00 178.44 180.11 3df4 h LYS 80 N 0.58 1.12 0.23 1.13 1.57 -0.38 0.21 116.57 121.03 3df4 h LYS 80 Ca 0.05 -0.09 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 3df4 h LYS 80 Cb 0.92 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 32.99 3df4 h LYS 80 CO 0.08 0.77 -0.11 0.87 -0.57 0.00 0.00 179.45 180.49 3df4 h LYS 81 N 1.15 -0.30 -0.72 3.15 1.57 -1.27 0.36 116.57 120.51 3df4 h LYS 81 Ca 0.30 0.02 0.10 0.00 -1.87 0.00 0.00 60.65 59.20 3df4 h LYS 81 Cb -0.09 0.07 -0.07 0.00 0.08 0.00 0.00 32.23 32.22 3df4 h LYS 81 CO -0.06 0.03 0.36 0.00 -0.57 0.00 0.00 179.45 179.20 3df4 h ALA 82 N -0.00 1.00 0.00 3.86 0.00 -1.15 0.20 119.26 123.17 3df4 h ALA 82 Ca -0.03 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.94 3df4 h ALA 82 Cb 0.46 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.21 3df4 h ALA 82 CO 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 179.25 179.25 3df4 h ALA 83 N 1.44 1.00 -0.22 0.00 0.00 -0.53 -3.47 119.26 117.48 3df4 h ALA 83 Ca 0.36 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 55.17 3df4 h ALA 83 Cb 0.39 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.14 3df4 h ALA 83 CO -0.28 0.00 -0.09 0.41 0.00 0.00 0.00 179.25 179.30 3df4 n GLY 84 N 0.70 0.74 4.01 0.00 0.00 0.93 -4.69 105.19 106.88 3df4 n GLY 84 Ca 0.03 -0.78 -0.18 0.00 0.00 0.00 0.00 46.02 45.09 3df4 n GLY 84 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3df4 s ILE 85 N -2.15 2.81 -0.18 -0.61 -4.36 0.67 -4.98 121.20 112.39 3df4 s ILE 85 Ca 0.00 -0.94 0.02 0.00 -0.26 0.00 0.00 60.65 59.47 3df4 s ILE 85 Cb 0.00 -2.87 -0.13 0.00 1.25 0.00 0.00 42.46 40.72 3df4 s ILE 85 CO 0.00 0.00 -0.15 0.29 0.24 0.00 0.00 174.94 175.32 3df4 n LYS 86 N -2.00 0.55 -4.44 0.37 5.02 -1.26 -4.45 118.16 111.95 3df4 n LYS 86 Ca 0.09 0.10 -0.23 0.00 -2.02 0.00 0.00 58.31 56.25 3df4 n LYS 86 Cb 0.59 -1.37 -0.09 0.00 -0.02 0.00 0.00 35.03 34.15 3df4 n LYS 86 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 3df4 s SER 87 N -5.73 2.30 0.00 4.39 0.15 -1.26 -5.06 113.70 108.49 3df4 s SER 87 Ca -0.24 -1.63 0.00 0.00 0.70 0.00 0.00 55.95 54.78 3df4 s SER 87 Cb 0.06 0.44 0.00 0.00 -1.71 0.00 0.00 66.02 64.81 3df4 s SER 87 CO 0.44 -0.91 0.00 0.61 1.20 0.00 0.00 173.24 174.58 3df4 n GLY 88 N -0.77 -1.22 0.00 9.45 0.00 -1.26 -5.00 105.19 106.38 3df4 n GLY 88 Ca -0.02 -1.11 0.00 0.00 0.00 0.00 0.00 46.02 44.89 3df4 n GLY 88 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3df4 n SER 89 N 0.00 0.84 0.00 1.61 3.41 -1.17 -4.79 113.62 113.53 3df4 n SER 89 Ca 0.00 -1.03 0.00 0.00 -0.26 0.00 0.00 58.87 57.58 3df4 n SER 89 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 3df4 n SER 89 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3df4 n GLY 90 N -0.01 1.13 2.58 5.00 0.00 -1.26 -4.45 105.19 108.18 3df4 n GLY 90 Ca 0.00 -0.02 -0.28 0.00 0.00 0.00 0.00 46.02 45.72 3df4 n GLY 90 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3df4 n LYS 91 N 0.00 2.40 -1.26 1.61 4.01 -1.26 -5.10 118.16 118.57 3df4 n LYS 91 Ca 0.00 -4.62 -0.38 0.00 -0.51 0.00 0.00 58.31 52.80 3df4 n LYS 91 Cb 0.00 -2.28 0.03 0.00 -0.51 0.00 0.00 35.03 32.28 3df4 n LYS 91 CO 0.00 0.00 0.00 -2.30 -1.11 0.00 0.00 177.40 173.99 3df4 n PRO 92 N 1.18 0.17 0.00 1.97 -0.02 -1.26 -2.11 135.00 134.93 3df4 n PRO 92 Ca 0.27 0.07 0.00 0.00 -2.02 0.00 0.00 63.50 61.82 3df4 n PRO 92 Cb 0.39 -1.34 0.00 0.00 -0.02 0.00 0.00 33.50 32.53 3df4 n PRO 92 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 3df4 n ASN 93 N 1.57 0.00 -0.04 2.55 5.03 -1.26 -4.55 115.26 118.56 3df4 n ASN 93 Ca 0.08 0.00 -0.13 0.00 0.87 0.00 0.00 54.58 55.39 3df4 n ASN 93 Cb 0.49 0.00 -0.11 0.00 -1.02 0.00 0.00 39.78 39.14 3df4 n ASN 93 CO 0.00 0.00 0.00 0.50 -1.83 0.00 0.00 177.26 175.93 3df4 h LYS 94 N 0.00 -0.00 -4.24 3.52 3.64 -1.83 -3.44 116.57 114.22 3df4 h LYS 94 Ca 0.00 0.00 -0.52 0.00 -1.27 0.00 0.00 60.65 58.86 3df4 h LYS 94 Cb 0.00 0.00 -0.36 0.00 -0.41 0.00 0.00 32.23 31.46 3df4 h LYS 94 CO 0.00 0.71 -0.80 0.34 -2.27 0.00 0.00 179.45 177.43 3df4 s ASP 95 N -5.92 2.04 -0.06 4.20 2.15 -1.05 -5.12 116.67 112.90 3df4 s ASP 95 Ca -0.17 -0.28 -0.21 0.00 0.43 0.00 0.00 52.55 52.31 3df4 s ASP 95 Cb -0.00 -0.80 -0.04 0.00 -0.30 0.00 0.00 42.92 41.77 3df4 s ASP 95 CO 0.68 -0.10 0.61 -1.59 -0.17 0.00 0.00 175.17 174.61 3df4 s LYS 96 N 1.53 4.38 -0.02 4.34 -2.85 -1.26 -4.63 119.74 121.23 3df4 s LYS 96 Ca 0.01 0.73 0.22 0.00 -1.00 0.00 0.00 55.97 55.93 3df4 s LYS 96 Cb -0.13 -3.41 -0.32 0.00 -2.06 0.00 0.00 37.83 31.91 3df4 s LYS 96 CO -0.06 0.17 0.56 1.33 0.10 0.00 0.00 175.35 177.45 3df4 n VAL 97 N 3.45 0.00 -3.83 1.79 0.24 -1.08 -5.03 118.33 113.86 3df4 n VAL 97 Ca -0.04 -0.40 -0.08 0.00 -2.04 0.00 0.00 64.34 61.77 3df4 n VAL 97 Cb 0.51 0.19 0.01 0.00 -1.47 0.00 0.00 33.84 33.08 3df4 n VAL 97 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 3df4 s GLY 98 N -4.21 0.21 0.03 7.63 0.00 -1.26 -4.99 107.32 104.74 3df4 s GLY 98 Ca -0.05 -0.60 -0.01 0.00 0.00 0.00 0.00 44.72 44.07 3df4 s GLY 98 CO 0.90 -0.24 -0.02 -1.59 0.00 0.00 0.00 173.10 172.14 3df4 s LYS 99 N -2.95 0.39 -0.02 2.90 0.00 -1.26 -1.93 119.74 116.88 3df4 s LYS 99 Ca 0.14 -0.74 0.00 0.00 0.00 0.00 0.00 55.97 55.37 3df4 s LYS 99 Cb -0.05 0.14 0.02 0.00 0.00 0.00 0.00 37.83 37.94 3df4 s LYS 99 CO 0.10 -0.07 0.01 0.42 0.00 0.00 0.00 175.35 175.81 3df4 s ILE 100 N -2.04 0.06 0.50 3.79 1.01 0.85 -4.44 121.20 120.94 3df4 s ILE 100 Ca -0.11 0.11 -0.21 0.00 0.00 0.00 0.00 60.65 60.44 3df4 s ILE 100 Cb -0.06 -0.14 -0.07 0.00 0.01 0.00 0.00 42.46 42.20 3df4 s ILE 100 CO -0.03 0.09 1.14 -0.94 0.00 0.00 0.00 174.94 175.20 3df4 s SER 101 N 0.77 5.95 0.59 3.58 1.04 -1.26 -2.59 113.70 121.77 3df4 s SER 101 Ca -0.07 2.22 0.28 0.00 0.48 0.00 0.00 55.95 58.87 3df4 s SER 101 Cb -0.10 -2.59 1.57 0.00 0.10 0.00 0.00 66.02 65.00 3df4 s SER 101 CO -0.02 -1.06 2.02 0.03 0.98 0.00 0.00 173.24 175.19 3df4 h ARG 102 N 1.60 0.00 -0.24 4.02 2.47 -1.74 -0.48 114.38 120.01 3df4 h ARG 102 Ca -0.50 0.00 -0.12 0.00 -1.26 0.00 0.00 59.98 58.10 3df4 h ARG 102 Cb 1.25 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.57 3df4 h ARG 102 CO 0.58 0.00 -0.33 0.00 0.56 0.00 0.00 179.97 180.79 3df4 h ALA 103 N 1.65 0.36 -0.48 0.04 0.00 -1.89 -3.05 119.26 115.89 3df4 h ALA 103 Ca 0.14 -0.42 -0.00 0.00 0.00 0.00 0.00 54.91 54.63 3df4 h ALA 103 Cb 0.76 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 3df4 h ALA 103 CO -0.00 0.41 0.29 1.96 0.00 0.00 0.00 179.25 181.91 3df4 h GLN 104 N 0.35 0.65 -0.95 0.00 4.20 -1.45 -2.29 115.11 115.63 3df4 h GLN 104 Ca 0.03 -0.06 0.10 0.00 0.06 0.00 0.00 58.65 58.77 3df4 h GLN 104 Cb 0.91 -0.14 -0.07 0.00 0.30 0.00 0.00 27.48 28.48 3df4 h GLN 104 CO 0.08 0.48 0.61 -0.07 -0.67 0.00 0.00 178.83 179.25 3df4 h LEU 105 N 0.64 0.89 -1.01 1.46 3.38 -1.52 0.23 115.31 119.39 3df4 h LEU 105 Ca 0.17 0.03 -0.07 0.00 0.09 0.00 0.00 57.88 58.10 3df4 h LEU 105 Cb -0.01 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.56 3df4 h LEU 105 CO -0.03 0.52 -0.03 1.56 0.09 0.00 0.00 178.44 180.55 3df4 h GLN 106 N 0.98 0.68 -0.33 1.13 4.20 -1.33 0.44 115.11 120.89 3df4 h GLN 106 Ca 0.44 -0.18 -0.12 0.00 0.06 0.00 0.00 58.65 58.85 3df4 h GLN 106 Cb 0.38 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 28.07 3df4 h GLN 106 CO -0.20 0.72 -0.26 0.93 -0.67 0.00 0.00 178.83 179.35 3df4 h GLU 107 N 0.64 0.76 -0.21 1.46 5.08 -0.32 -0.51 114.58 121.48 3df4 h GLU 107 Ca 0.13 -0.37 -0.12 0.00 -1.00 0.00 0.00 59.36 57.99 3df4 h GLU 107 Cb 0.44 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 3df4 h GLU 107 CO 0.02 1.00 -0.39 0.82 -1.00 0.00 0.00 179.01 179.45 3df4 h ILE 108 N 0.53 1.30 0.00 3.13 2.04 -0.29 -1.64 117.51 122.57 3df4 h ILE 108 Ca 0.06 -1.53 -0.09 0.00 1.00 0.00 0.00 64.86 64.30 3df4 h ILE 108 Cb 0.83 1.57 -0.01 0.00 -0.74 0.00 0.00 36.82 38.46 3df4 h ILE 108 CO 0.07 0.48 -0.43 0.00 0.00 0.00 0.00 178.15 178.27 3df4 h ALA 109 N 1.18 1.22 0.00 1.87 0.00 0.03 -0.22 119.26 123.35 3df4 h ALA 109 Ca 0.04 -0.39 -0.15 0.00 0.00 0.00 0.00 54.91 54.40 3df4 h ALA 109 Cb 0.86 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 3df4 h ALA 109 CO 0.07 0.54 -0.72 0.37 0.00 0.00 0.00 179.25 179.51 3df4 h GLN 110 N 0.00 0.00 0.12 0.00 5.75 -0.59 0.60 115.11 120.99 3df4 h GLN 110 Ca -0.00 0.00 -0.26 0.00 -0.15 0.00 0.00 58.65 58.23 3df4 h GLN 110 Cb 0.79 0.00 0.03 0.00 1.07 0.00 0.00 27.48 29.37 3df4 h GLN 110 CO 0.06 0.72 -1.10 1.15 -2.65 0.00 0.00 178.83 177.01 3df4 h THR 111 N 0.00 1.34 0.00 2.39 2.02 -0.77 -3.25 112.91 114.65 3df4 h THR 111 Ca -0.01 -2.44 0.00 0.00 0.77 0.00 0.00 66.41 64.73 3df4 h THR 111 Cb 1.34 2.81 0.00 0.00 -1.74 0.00 0.00 68.15 70.56 3df4 h THR 111 CO 0.09 0.73 -0.12 0.29 0.37 0.00 0.00 175.52 176.88 3df4 n LYS 112 N -3.91 0.24 -0.32 6.66 4.76 -0.14 -4.14 118.16 121.31 3df4 n LYS 112 Ca -0.14 0.17 0.23 0.00 -2.87 0.00 0.00 58.31 55.70 3df4 n LYS 112 Cb 0.92 -1.75 0.43 0.00 -1.84 0.00 0.00 35.03 32.79 3df4 n LYS 112 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3df4 n ALA 113 N -1.76 0.76 -0.32 7.82 0.00 0.20 0.13 120.51 127.33 3df4 n ALA 113 Ca 0.05 1.02 0.03 0.00 0.00 0.00 0.00 53.44 54.54 3df4 n ALA 113 Cb 0.42 -0.88 0.21 0.00 0.00 0.00 0.00 19.45 19.21 3df4 n ALA 113 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df4 h ALA 114 N 1.94 1.47 -0.01 0.00 0.00 -1.80 -2.56 119.26 118.29 3df4 h ALA 114 Ca 0.71 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.59 3df4 h ALA 114 Cb 1.71 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 19.21 3df4 h ALA 114 CO -0.83 0.41 -0.58 -0.25 0.00 0.00 0.00 179.25 178.00 3df4 n ASP 115 N -4.48 1.57 -4.88 0.00 8.00 0.12 -4.94 116.55 111.94 3df4 n ASP 115 Ca 0.14 -1.25 -0.33 0.00 0.71 0.00 0.00 54.79 54.06 3df4 n ASP 115 Cb 0.17 0.55 -0.05 0.00 -0.02 0.00 0.00 41.12 41.76 3df4 n ASP 115 CO 0.00 0.00 0.00 -0.04 -0.39 0.00 0.00 177.20 176.77 3df4 s MET 116 N -2.63 3.74 0.00 -1.24 -1.94 -0.08 -4.99 119.30 112.16 3df4 s MET 116 Ca 0.16 0.15 0.27 0.00 -1.71 0.00 0.00 55.69 54.56 3df4 s MET 116 Cb 0.18 -2.82 0.80 0.00 2.01 0.00 0.00 34.83 35.00 3df4 s MET 116 CO 0.64 0.44 1.60 -2.37 -0.01 0.00 0.00 175.02 175.32 3df4 n THR 117 N 0.25 0.00 -1.62 2.05 5.66 -1.26 -4.88 114.28 114.48 3df4 n THR 117 Ca -0.03 -0.07 -0.60 0.00 -3.05 0.00 0.00 64.05 60.30 3df4 n THR 117 Cb 0.52 0.20 -0.08 0.00 -1.55 0.00 0.00 70.33 69.42 3df4 n THR 117 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3df4 n GLY 118 N 1.39 0.16 0.18 1.09 0.00 -1.26 -4.86 105.19 101.88 3df4 n GLY 118 Ca 0.10 0.85 -0.14 0.00 0.00 0.00 0.00 46.02 46.83 3df4 n GLY 118 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3df4 h ALA 119 N 4.48 0.29 -1.93 4.61 0.00 -1.95 -3.46 119.26 121.30 3df4 h ALA 119 Ca -0.48 -0.44 -0.54 0.00 0.00 0.00 0.00 54.91 53.45 3df4 h ALA 119 Cb 1.38 -0.05 -0.14 0.00 0.00 0.00 0.00 17.79 18.99 3df4 h ALA 119 CO 0.81 0.37 -0.63 0.16 0.00 0.00 0.00 179.25 179.96 3df4 s ASP 120 N -6.55 3.06 0.39 0.00 1.47 -1.26 -5.04 116.67 108.74 3df4 s ASP 120 Ca -0.13 -1.30 0.07 0.00 1.18 0.00 0.00 52.55 52.38 3df4 s ASP 120 Cb 0.07 -0.23 0.82 0.00 -0.34 0.00 0.00 42.92 43.24 3df4 s ASP 120 CO 0.82 -0.44 2.01 0.16 0.68 0.00 0.00 175.17 178.40 3df4 h ILE 121 N 2.06 1.05 -0.22 2.11 -2.65 -2.00 -2.29 117.51 115.58 3df4 h ILE 121 Ca -0.42 -0.22 0.02 0.00 1.03 0.00 0.00 64.86 65.28 3df4 h ILE 121 Cb 1.24 0.36 -0.02 0.00 -2.05 0.00 0.00 36.82 36.35 3df4 h ILE 121 CO 0.72 0.12 0.07 -0.33 0.03 0.00 0.00 178.15 178.76 3df4 h GLU 122 N 0.64 0.17 0.19 0.16 3.07 -1.99 0.80 114.58 117.63 3df4 h GLU 122 Ca 0.23 -0.01 -0.00 0.00 -0.50 0.00 0.00 59.36 59.08 3df4 h GLU 122 Cb 0.13 -0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 28.00 3df4 h GLU 122 CO -0.06 0.11 -0.13 0.00 -1.40 0.00 0.00 179.01 177.53 3df4 h ALA 123 N 1.13 -0.31 -0.68 3.43 0.00 -1.82 -1.08 119.26 119.93 3df4 h ALA 123 Ca 0.09 -0.06 0.02 0.00 0.00 0.00 0.00 54.91 54.97 3df4 h ALA 123 Cb 0.06 0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 3df4 h ALA 123 CO -0.10 -0.68 0.44 0.52 0.00 0.00 0.00 179.25 179.42 3df4 h MET 124 N -0.33 0.84 -0.42 0.00 2.86 -1.31 0.66 114.93 117.24 3df4 h MET 124 Ca -0.01 -0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.58 3df4 h MET 124 Cb 0.28 -0.19 -0.02 0.00 0.06 0.00 0.00 31.60 31.73 3df4 h MET 124 CO 0.00 0.56 0.27 1.15 1.06 0.00 0.00 176.91 179.95 3df4 h THR 125 N 0.87 1.12 -0.33 2.22 2.02 -0.63 -2.51 112.91 115.66 3df4 h THR 125 Ca 0.27 -0.23 -0.12 0.00 0.77 0.00 0.00 66.41 67.10 3df4 h THR 125 Cb -0.03 0.51 -0.01 0.00 -1.74 0.00 0.00 68.15 66.88 3df4 h THR 125 CO -0.09 0.11 -0.28 -0.09 0.37 0.00 0.00 175.52 175.55 3df4 h ARG 126 N 0.57 0.67 -0.99 6.66 2.43 -0.85 -1.99 114.38 120.87 3df4 h ARG 126 Ca 0.15 -0.28 0.15 0.00 -0.81 0.00 0.00 59.98 59.19 3df4 h ARG 126 Cb -0.05 -0.02 -0.09 0.00 -0.42 0.00 0.00 29.97 29.38 3df4 h ARG 126 CO -0.03 0.87 0.62 0.77 -1.51 0.00 0.00 179.97 180.69 3df4 h SER 127 N 0.58 0.84 0.79 -3.80 0.02 -0.45 0.91 113.55 112.44 3df4 h SER 127 Ca 0.07 0.07 -0.22 0.00 -0.84 0.00 0.00 61.79 60.87 3df4 h SER 127 Cb 0.77 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 63.20 3df4 h SER 127 CO 0.06 0.39 -1.01 0.40 -1.14 0.00 0.00 176.83 175.54 3df4 h ILE 128 N 0.87 1.60 -0.72 3.27 2.04 -1.20 -3.19 117.51 120.18 3df4 h ILE 128 Ca 0.53 -3.07 0.02 0.00 1.00 0.00 0.00 64.86 63.33 3df4 h ILE 128 Cb 0.68 2.74 -0.04 0.00 -0.74 0.00 0.00 36.82 39.47 3df4 h ILE 128 CO -0.30 0.89 0.47 -0.33 0.00 0.00 0.00 178.15 178.88 3df4 h GLU 129 N 0.04 0.89 0.00 2.37 5.08 -0.13 0.21 114.58 123.04 3df4 h GLU 129 Ca -0.05 -0.05 -0.04 0.00 -1.00 0.00 0.00 59.36 58.22 3df4 h GLU 129 Cb 1.72 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.76 3df4 h GLU 129 CO 0.15 0.59 -0.18 0.78 -1.00 0.00 0.00 179.01 179.34 3df4 h GLY 130 N 0.92 0.00 1.47 -3.84 0.00 -1.15 -0.58 103.07 99.89 3df4 h GLY 130 Ca 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 47.33 47.32 3df4 h GLY 130 CO -0.07 0.00 -1.23 -0.91 0.00 0.00 0.00 176.54 174.33 3df4 h THR 131 N 0.00 1.40 -0.22 4.70 1.35 -0.73 -3.07 112.91 116.35 3df4 h THR 131 Ca -0.00 -2.76 -0.04 0.00 -0.55 0.00 0.00 66.41 63.05 3df4 h THR 131 Cb 0.55 2.82 -0.01 0.00 -1.73 0.00 0.00 68.15 69.79 3df4 h THR 131 CO 0.02 0.82 -0.03 0.00 -0.25 0.00 0.00 175.52 176.08 3df4 h ALA 132 N 0.48 0.30 0.00 6.62 0.00 -0.34 -2.22 119.26 124.09 3df4 h ALA 132 Ca -0.16 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.51 3df4 h ALA 132 Cb 1.93 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 19.64 3df4 h ALA 132 CO 0.22 0.06 -0.02 0.00 0.00 0.00 0.00 179.25 179.50 3df4 h ARG 133 N 0.14 0.00 0.00 0.00 3.08 -1.21 0.21 114.38 116.61 3df4 h ARG 133 Ca 0.06 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.11 3df4 h ARG 133 Cb 0.47 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.52 3df4 h ARG 133 CO 0.02 0.02 -0.44 0.43 -1.07 0.00 0.00 179.97 178.93 3df4 n SER 134 N -3.47 0.59 -0.42 7.04 7.64 -0.97 -3.47 113.62 120.56 3df4 n SER 134 Ca -0.03 0.14 0.10 0.00 1.01 0.00 0.00 58.87 60.09 3df4 n SER 134 Cb 0.12 -0.02 -0.01 0.00 -1.01 0.00 0.00 64.21 63.29 3df4 n SER 134 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 3df4 n MET 135 N -1.92 1.28 -1.44 1.43 2.81 0.61 -4.73 117.12 115.16 3df4 n MET 135 Ca 0.05 -0.87 -0.01 0.00 -1.81 0.00 0.00 57.70 55.05 3df4 n MET 135 Cb 0.40 -1.42 -0.00 0.00 -0.71 0.00 0.00 33.22 31.49 3df4 n MET 135 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3df4 n GLY 136 N 1.36 0.40 3.41 3.03 0.00 -0.53 -3.01 105.19 109.84 3df4 n GLY 136 Ca 0.08 -0.97 -0.40 0.00 0.00 0.00 0.00 46.02 44.74 3df4 n GLY 136 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3df4 s LEU 137 N -0.24 4.49 0.61 0.99 1.43 -0.36 -2.64 118.68 122.96 3df4 s LEU 137 Ca 0.00 -0.79 -0.14 0.00 -1.03 0.00 0.00 54.13 52.17 3df4 s LEU 137 Cb 0.00 -2.02 -0.03 0.00 0.03 0.00 0.00 46.19 44.16 3df4 s LEU 137 CO 0.00 -0.31 1.04 -0.69 0.23 0.00 0.00 176.35 176.62 3df4 s VAL 138 N 1.59 4.12 -0.15 -1.59 1.01 -0.81 -4.07 120.40 120.50 3df4 s VAL 138 Ca 0.03 0.87 -0.01 0.00 0.00 0.00 0.00 61.98 62.88 3df4 s VAL 138 Cb -0.18 -3.51 0.04 0.00 0.00 0.00 0.00 36.38 32.72 3df4 s VAL 138 CO 0.07 -0.73 -0.06 -0.69 0.00 0.00 0.00 175.10 173.69 3df4 s VAL 139 N -2.75 1.08 -0.24 2.92 1.01 -1.26 -0.10 120.40 121.05 3df4 s VAL 139 Ca 0.60 -0.54 -0.09 0.00 0.00 0.00 0.00 61.98 61.95 3df4 s VAL 139 Cb -0.14 -1.22 -0.04 0.00 0.00 0.00 0.00 36.38 34.98 3df4 s VAL 139 CO 0.43 0.19 0.12 -1.83 0.00 0.00 0.00 175.10 174.02 3df4 s GLU 140 N 1.66 3.90 0.00 2.72 1.03 -1.07 -4.86 118.70 122.08 3df4 s GLU 140 Ca 0.02 -0.36 0.28 0.00 0.03 0.00 0.00 54.97 54.95 3df4 s GLU 140 Cb -0.15 -3.45 1.69 0.00 -0.80 0.00 0.00 34.13 31.42 3df4 s GLU 140 CO -0.08 -0.03 2.03 -3.47 -1.33 0.00 0.00 175.26 172.38