#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df3 n LYS 2 N 0.00 -5.04 -0.02 0.00 4.76 -1.26 -4.04 118.16 112.56 3df3 n LYS 2 Ca 0.00 3.63 -0.13 0.00 -2.87 0.00 0.00 58.31 58.93 3df3 n LYS 2 Cb 0.00 -3.96 -0.10 0.00 -1.84 0.00 0.00 35.03 29.13 3df3 n LYS 2 CO 0.00 0.00 0.00 0.37 -1.37 0.00 0.00 177.40 176.40 3df3 h GLN 3 N 3.20 0.02 -0.97 1.97 5.75 -2.02 -1.59 115.11 121.47 3df3 h GLN 3 Ca 0.00 -0.01 0.06 0.00 -0.15 0.00 0.00 58.65 58.55 3df3 h GLN 3 Cb 0.00 0.00 -0.06 0.00 1.07 0.00 0.00 27.48 28.49 3df3 h GLN 3 CO 0.00 0.58 0.63 0.66 -2.65 0.00 0.00 178.83 178.06 3df3 h SER 4 N -0.55 1.00 -0.07 -0.69 4.64 -2.01 -2.53 113.55 113.36 3df3 h SER 4 Ca 0.00 0.01 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 3df3 h SER 4 Cb 0.58 -0.21 -0.00 0.00 -0.31 0.00 0.00 62.40 62.46 3df3 h SER 4 CO 0.00 0.64 -0.01 0.24 -0.87 0.00 0.00 176.83 176.84 3df3 h MET 5 N 1.14 0.12 -0.76 4.77 2.86 -1.81 -1.94 114.93 119.31 3df3 h MET 5 Ca 0.42 -0.04 0.10 0.00 -2.06 0.00 0.00 59.70 58.12 3df3 h MET 5 Cb 0.16 -0.01 -0.12 0.00 0.06 0.00 0.00 31.60 31.69 3df3 h MET 5 CO -0.16 0.42 -0.46 0.87 1.06 0.00 0.00 176.91 178.64 3df3 h LYS 6 N -0.19 -0.13 -0.27 1.72 1.57 -0.84 0.33 116.57 118.76 3df3 h LYS 6 Ca 0.02 0.01 -0.08 0.00 -1.87 0.00 0.00 60.65 58.72 3df3 h LYS 6 Cb 0.37 0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 3df3 h LYS 6 CO 0.00 -0.08 -0.19 0.00 -0.57 0.00 0.00 179.45 178.61 3df3 h ALA 7 N 0.75 1.17 -1.15 3.86 0.00 -1.57 -2.60 119.26 119.73 3df3 h ALA 7 Ca 0.21 -0.31 0.32 0.00 0.00 0.00 0.00 54.91 55.14 3df3 h ALA 7 Cb 0.54 -0.13 -0.08 0.00 0.00 0.00 0.00 17.79 18.12 3df3 h ALA 7 CO -0.81 0.53 0.78 -0.09 0.00 0.00 0.00 179.25 179.65 3df3 h ARG 8 N 0.44 0.19 0.27 0.00 2.43 0.48 0.35 114.38 118.54 3df3 h ARG 8 Ca 0.07 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.22 3df3 h ARG 8 Cb 0.58 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.09 3df3 h ARG 8 CO 0.04 0.13 -0.13 1.49 -1.51 0.00 0.00 179.97 179.99 3df3 h GLU 9 N 0.20 -0.35 -0.99 0.20 4.57 -1.00 -3.30 114.58 113.90 3df3 h GLU 9 Ca 0.62 0.02 0.36 0.00 -1.18 0.00 0.00 59.36 59.18 3df3 h GLU 9 Cb 1.97 0.08 -0.18 0.00 -0.16 0.00 0.00 28.75 30.46 3df3 h GLU 9 CO -0.19 -0.02 0.37 0.28 -1.18 0.00 0.00 179.01 178.27 3df3 h VAL 10 N -0.94 0.04 0.47 0.32 2.07 -0.96 -1.25 116.25 116.00 3df3 h VAL 10 Ca -0.04 -0.01 -0.02 0.00 0.82 0.00 0.00 66.70 67.46 3df3 h VAL 10 Cb 0.50 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.25 3df3 h VAL 10 CO 0.06 0.01 -0.40 0.11 0.02 0.00 0.00 177.57 177.36 3df3 h LYS 11 N 0.03 -0.82 -0.62 1.57 1.79 -1.55 -1.04 116.57 115.93 3df3 h LYS 11 Ca 0.75 0.06 0.17 0.00 -2.18 0.00 0.00 60.65 59.45 3df3 h LYS 11 Cb 1.85 0.19 -0.03 0.00 -1.58 0.00 0.00 32.23 32.66 3df3 h LYS 11 CO -0.80 -0.55 0.44 0.00 -1.08 0.00 0.00 179.45 177.45 3df3 h ARG 12 N -0.85 0.08 0.00 3.15 3.08 -1.37 0.64 114.38 119.11 3df3 h ARG 12 Ca -0.06 -0.00 -0.00 0.00 0.07 0.00 0.00 59.98 59.98 3df3 h ARG 12 Cb 0.72 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.75 3df3 h ARG 12 CO -0.01 0.05 -0.00 0.28 -1.07 0.00 0.00 179.97 179.22 3df3 h VAL 13 N 0.08 0.00 -0.81 2.04 2.07 -0.87 -1.91 116.25 116.85 3df3 h VAL 13 Ca 0.30 -0.00 0.18 0.00 0.82 0.00 0.00 66.70 68.00 3df3 h VAL 13 Cb 1.07 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 30.72 3df3 h VAL 13 CO -0.03 0.00 0.28 0.00 0.02 0.00 0.00 177.57 177.85 3df3 h ALA 14 N -2.00 1.17 0.40 1.67 0.00 -0.97 -2.35 119.26 117.18 3df3 h ALA 14 Ca -0.00 0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 3df3 h ALA 14 Cb 0.00 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3df3 h ALA 14 CO 0.00 -0.32 -0.36 -0.07 0.00 0.00 0.00 179.25 178.51 3df3 h LEU 15 N 0.35 -0.96 -0.50 0.00 3.38 -0.94 -1.36 115.31 115.28 3df3 h LEU 15 Ca 0.48 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.52 3df3 h LEU 15 Cb 0.84 0.31 0.00 0.00 0.09 0.00 0.00 40.66 41.90 3df3 h LEU 15 CO -0.51 -0.49 0.16 0.00 0.09 0.00 0.00 178.44 177.69 3df3 n ALA 16 N -2.62 0.76 -1.01 1.53 0.00 -0.72 -2.43 120.51 116.02 3df3 n ALA 16 Ca -0.09 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3df3 n ALA 16 Cb 0.33 -0.85 0.00 0.00 0.00 0.00 0.00 19.45 18.93 3df3 n ALA 16 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3df3 n ASP 17 N -1.72 0.00 -0.35 0.00 8.00 -0.70 0.08 116.55 121.87 3df3 n ASP 17 Ca -0.01 0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.56 3df3 n ASP 17 Cb 0.17 0.00 0.15 0.00 -0.02 0.00 0.00 41.12 41.42 3df3 n ASP 17 CO 0.00 0.00 0.00 0.07 -0.39 0.00 0.00 177.20 176.88 3df3 h LYS 18 N 0.00 0.00 0.00 -1.24 2.10 -1.31 -1.77 116.57 114.35 3df3 h LYS 18 Ca 0.00 -0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3df3 h LYS 18 Cb 0.00 -0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3df3 h LYS 18 CO 0.00 0.00 0.00 0.98 -2.00 0.00 0.00 179.45 178.43 3df3 n TYR 19 N -5.60 0.00 -0.20 0.07 9.36 -1.02 -4.37 117.16 115.41 3df3 n TYR 19 Ca 0.16 0.00 -0.12 0.00 3.32 0.00 0.00 57.90 61.26 3df3 n TYR 19 Cb 0.51 -0.10 -0.09 0.00 -0.63 0.00 0.00 39.34 39.03 3df3 n TYR 19 CO 0.00 0.00 0.00 0.35 0.22 0.00 0.00 176.86 177.43 3df3 h PHE 20 N 0.00 -1.66 0.00 2.98 3.57 -1.64 0.35 116.94 120.54 3df3 h PHE 20 Ca 0.00 0.09 0.00 0.00 3.53 0.00 0.00 57.97 61.59 3df3 h PHE 20 Cb 0.00 0.79 0.00 0.00 2.79 0.00 0.00 35.95 39.53 3df3 h PHE 20 CO 0.00 -0.43 0.00 0.00 -2.23 0.00 0.00 178.31 175.65 3df3 n ALA 21 N -3.11 1.40 0.00 2.41 0.00 0.11 0.61 120.51 121.94 3df3 n ALA 21 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3df3 n ALA 21 Cb 0.30 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.75 3df3 n ALA 21 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3df3 n LYS 22 N 0.22 0.58 -0.00 0.00 4.81 0.96 -4.90 118.16 119.83 3df3 n LYS 22 Ca 0.00 0.00 0.01 0.00 -0.87 0.00 0.00 58.31 57.45 3df3 n LYS 22 Cb 0.04 -0.67 -0.02 0.00 0.02 0.00 0.00 35.03 34.40 3df3 n LYS 22 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3df3 n ARG 23 N -1.50 1.83 0.00 1.64 1.74 0.24 -4.59 116.66 116.03 3df3 n ARG 23 Ca 0.00 -0.02 0.00 0.00 -0.77 0.00 0.00 57.85 57.06 3df3 n ARG 23 Cb 0.17 -0.93 0.00 0.00 -1.02 0.00 0.00 32.46 30.68 3df3 n ARG 23 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3df3 n ALA 24 N -1.43 2.33 0.08 7.54 0.00 0.20 -3.01 120.51 126.21 3df3 n ALA 24 Ca -0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 3df3 n ALA 24 Cb 0.05 -1.00 -0.03 0.00 0.00 0.00 0.00 19.45 18.47 3df3 n ALA 24 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3df3 n GLU 25 N 0.24 0.61 0.10 0.00 0.00 -1.26 -4.13 120.64 116.20 3df3 n GLU 25 Ca 0.00 0.12 0.20 0.00 0.00 0.00 0.00 57.16 57.48 3df3 n GLU 25 Cb 0.29 -1.79 0.73 0.00 0.00 0.00 0.00 31.44 30.67 3df3 n GLU 25 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.13 178.50 3df3 h LEU 26 N 0.00 0.00 -0.16 -1.84 -0.00 -1.91 -2.76 115.31 108.64 3df3 h LEU 26 Ca -0.04 0.00 0.03 0.00 -0.00 0.00 0.00 57.88 57.87 3df3 h LEU 26 Cb 1.14 0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 41.74 3df3 h LEU 26 CO 0.01 0.00 -0.46 0.07 -0.00 0.00 0.00 178.44 178.06 3df3 h LYS 27 N 0.00 -0.44 0.00 0.17 2.10 -1.87 0.74 116.57 117.27 3df3 h LYS 27 Ca 0.19 0.03 0.00 0.00 -2.00 0.00 0.00 60.65 58.87 3df3 h LYS 27 Cb 1.13 0.10 0.00 0.00 -0.90 0.00 0.00 32.23 32.56 3df3 h LYS 27 CO -0.00 -0.30 0.00 0.00 -2.00 0.00 0.00 179.45 177.15 3df3 n ALA 28 N -2.96 2.48 -0.07 0.07 0.00 -1.05 -2.44 120.51 116.56 3df3 n ALA 28 Ca -0.05 -0.03 -0.08 0.00 0.00 0.00 0.00 53.44 53.29 3df3 n ALA 28 Cb 0.31 -1.08 -0.03 0.00 0.00 0.00 0.00 19.45 18.66 3df3 n ALA 28 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3df3 n ILE 29 N -0.58 1.45 -0.05 0.00 5.41 0.11 -4.92 119.36 120.78 3df3 n ILE 29 Ca 0.03 0.18 -0.08 0.00 1.00 0.00 0.00 62.75 63.89 3df3 n ILE 29 Cb 0.02 -2.21 -0.04 0.00 -0.71 0.00 0.00 39.64 36.70 3df3 n ILE 29 CO 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 176.55 176.17 3df3 n ILE 30 N -4.29 0.53 -0.67 1.39 -0.00 0.22 -4.74 119.36 111.80 3df3 n ILE 30 Ca -0.12 -0.18 -0.13 0.00 -0.00 0.00 0.00 62.75 62.32 3df3 n ILE 30 Cb 0.43 -1.07 -0.08 0.00 -0.00 0.00 0.00 39.64 38.92 3df3 n ILE 30 CO 0.00 0.00 0.00 -1.20 -0.00 0.00 0.00 176.55 175.35 3df3 n SER 31 N -2.98 3.89 0.00 4.38 7.64 -1.02 -3.45 113.62 122.08 3df3 n SER 31 Ca -0.17 -2.18 0.00 0.00 1.01 0.00 0.00 58.87 57.53 3df3 n SER 31 Cb 0.66 -0.96 0.00 0.00 -1.01 0.00 0.00 64.21 62.90 3df3 n SER 31 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 3df3 n ASP 32 N 3.14 1.94 -4.50 6.43 5.75 -1.23 -4.67 116.55 123.42 3df3 n ASP 32 Ca 0.33 0.00 -0.42 0.00 -0.01 0.00 0.00 54.79 54.69 3df3 n ASP 32 Cb 0.43 0.00 -0.04 0.00 -1.03 0.00 0.00 41.12 40.49 3df3 n ASP 32 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 3df3 s VAL 33 N -0.33 4.16 0.00 2.12 1.01 -1.26 0.84 120.40 126.94 3df3 s VAL 33 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61.98 61.99 3df3 s VAL 33 Cb 0.00 -4.72 0.00 0.00 0.00 0.00 0.00 36.38 31.66 3df3 s VAL 33 CO 0.00 -1.50 0.00 -0.46 0.00 0.00 0.00 175.10 173.14 3df3 n ASN 34 N 8.14 0.00 -1.05 3.32 0.23 -1.26 -4.92 115.26 119.72 3df3 n ASN 34 Ca -0.01 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.04 3df3 n ASN 34 Cb 0.47 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.17 3df3 n ASN 34 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3df3 n ALA 35 N -3.00 1.59 -0.78 -2.53 0.00 -1.26 -4.98 120.51 109.55 3df3 n ALA 35 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3df3 n ALA 35 Cb 0.00 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 18.40 3df3 n ALA 35 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 3df3 n ARG 40 N 1.01 1.95 -4.05 0.00 1.85 0.25 -5.08 116.66 112.59 3df3 n ARG 40 Ca 0.00 0.00 -0.14 0.00 -1.00 0.00 0.00 57.85 56.71 3df3 n ARG 40 Cb 0.04 -0.79 -0.14 0.00 -1.05 0.00 0.00 32.46 30.52 3df3 n ARG 40 CO 0.00 0.00 0.00 -0.46 -0.01 0.00 0.00 177.63 177.16 3df3 s TRP 41 N -1.59 0.31 -0.05 2.89 -0.00 -1.22 -4.89 118.94 114.39 3df3 s TRP 41 Ca 0.00 -0.09 -0.24 0.00 -0.00 0.00 0.00 56.10 55.78 3df3 s TRP 41 Cb 0.00 -0.20 -0.26 0.00 -0.00 0.00 0.00 33.47 33.01 3df3 s TRP 41 CO 0.00 -0.01 0.96 -0.97 -0.00 0.00 0.00 176.95 176.93 3df3 h ASN 42 N 5.96 0.31 -0.11 5.86 -0.73 -1.96 0.77 115.58 125.68 3df3 h ASN 42 Ca -0.27 -0.86 0.01 0.00 1.87 0.00 0.00 56.30 57.05 3df3 h ASN 42 Cb 1.20 -0.10 -0.01 0.00 0.27 0.00 0.00 38.32 39.69 3df3 h ASN 42 CO 0.50 1.13 0.08 0.00 -0.37 0.00 0.00 177.43 178.77 3df3 h ALA 43 N 0.18 1.97 0.12 1.57 0.00 -1.98 -0.68 119.26 120.43 3df3 h ALA 43 Ca -0.06 -0.01 -0.29 0.00 0.00 0.00 0.00 54.91 54.55 3df3 h ALA 43 Cb 1.23 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.98 3df3 h ALA 43 CO 0.08 0.02 -1.39 0.28 0.00 0.00 0.00 179.25 178.24 3df3 h VAL 44 N 0.11 1.31 0.00 0.00 2.07 -1.98 -2.33 116.25 115.45 3df3 h VAL 44 Ca 0.05 -2.93 0.00 0.00 0.82 0.00 0.00 66.70 64.63 3df3 h VAL 44 Cb 0.04 2.83 0.00 0.00 -1.52 0.00 0.00 31.29 32.65 3df3 h VAL 44 CO -0.01 0.85 0.00 -0.11 0.02 0.00 0.00 177.57 178.32 3df3 n LEU 45 N -3.47 0.00 -0.01 2.57 0.00 0.26 -3.17 117.00 113.18 3df3 n LEU 45 Ca -0.12 0.00 -0.01 0.00 0.00 0.00 0.00 56.01 55.88 3df3 n LEU 45 Cb 1.03 0.00 -0.01 0.00 0.00 0.00 0.00 43.42 44.44 3df3 n LEU 45 CO 0.52 0.00 -0.55 0.29 0.00 0.00 0.00 177.39 177.65 3df3 n LYS 46 N -0.78 3.23 -0.05 1.96 4.76 -0.37 -4.72 118.16 122.20 3df3 n LYS 46 Ca 0.13 -0.00 -0.13 0.00 -2.87 0.00 0.00 58.31 55.44 3df3 n LYS 46 Cb 0.06 -1.04 -0.07 0.00 -1.84 0.00 0.00 35.03 32.13 3df3 n LYS 46 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 3df3 h LEU 47 N 0.00 0.32 -1.85 -0.35 5.85 -1.38 -3.18 115.31 114.73 3df3 h LEU 47 Ca -0.04 -0.47 0.54 0.00 0.84 0.00 0.00 57.88 58.75 3df3 h LEU 47 Cb 0.97 -0.09 -0.07 0.00 0.37 0.00 0.00 40.66 41.83 3df3 h LEU 47 CO 0.00 0.72 1.35 0.00 -0.34 0.00 0.00 178.44 180.17 3df3 n GLN 48 N -4.61 0.00 -2.89 1.25 -0.00 -1.19 -4.06 117.38 105.88 3df3 n GLN 48 Ca -0.06 1.02 -0.43 0.00 -0.00 0.00 0.00 57.00 57.53 3df3 n GLN 48 Cb 0.33 -2.37 -0.05 0.00 -0.00 0.00 0.00 30.24 28.15 3df3 n GLN 48 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.06 178.01 3df3 s THR 49 N -4.73 4.59 0.00 -0.39 -4.23 -1.20 -4.45 115.64 105.23 3df3 s THR 49 Ca -0.05 0.75 0.00 0.00 -1.18 0.00 0.00 61.69 61.21 3df3 s THR 49 Cb 0.25 -4.34 0.00 0.00 1.34 0.00 0.00 72.50 69.75 3df3 s THR 49 CO 0.83 -0.68 0.00 0.00 -0.54 0.00 0.00 174.62 174.23 3df3 n LEU 50 N 6.83 0.00 0.09 4.79 -0.00 -1.26 -5.00 117.00 122.45 3df3 n LEU 50 Ca 0.05 0.00 -0.20 0.00 -0.00 0.00 0.00 56.01 55.86 3df3 n LEU 50 Cb 0.48 0.00 -0.11 0.00 -0.00 0.00 0.00 43.42 43.79 3df3 n LEU 50 CO 0.60 0.00 -0.01 1.55 -0.00 0.00 0.00 177.39 179.52 3df3 h PRO 51 N 0.00 0.55 0.00 1.47 0.13 -1.88 -3.47 132.00 128.80 3df3 h PRO 51 Ca 0.00 -0.72 0.00 0.00 -0.87 0.00 0.00 66.00 64.41 3df3 h PRO 51 Cb 0.00 0.23 0.00 0.00 0.13 0.00 0.00 31.00 31.36 3df3 h PRO 51 CO 0.00 1.31 0.00 -2.13 -0.23 0.00 0.00 178.00 176.95 3df3 n ARG 52 N -3.76 0.00 -0.02 0.86 3.00 -1.26 -2.63 116.66 112.86 3df3 n ARG 52 Ca -0.12 0.00 0.22 0.00 -0.00 0.00 0.00 57.85 57.95 3df3 n ARG 52 Cb 0.96 0.00 0.55 0.00 0.00 0.00 0.00 32.46 33.97 3df3 n ARG 52 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.63 177.19 3df3 h ASP 53 N 0.00 0.00 -1.66 6.15 5.19 -1.96 -3.14 116.42 121.00 3df3 h ASP 53 Ca 0.00 0.00 -0.70 0.00 -0.62 0.00 0.00 57.03 55.71 3df3 h ASP 53 Cb 0.00 0.00 -0.14 0.00 0.18 0.00 0.00 39.33 39.37 3df3 h ASP 53 CO 0.00 0.00 1.62 -0.55 -3.12 0.00 0.00 179.24 177.19 3df3 s SER 54 N -4.16 6.92 0.11 6.45 0.15 -1.08 -4.37 113.70 117.72 3df3 s SER 54 Ca -0.03 -2.63 -0.20 0.00 0.70 0.00 0.00 55.95 53.79 3df3 s SER 54 Cb 0.13 -2.47 0.05 0.00 -1.71 0.00 0.00 66.02 62.01 3df3 s SER 54 CO 0.45 -0.97 0.48 -0.44 1.20 0.00 0.00 173.24 173.96 3df3 s SER 55 N 3.52 -0.38 -0.02 5.45 0.01 -1.19 -4.42 113.70 116.67 3df3 s SER 55 Ca 0.46 -0.10 -0.24 0.00 1.31 0.00 0.00 55.95 57.38 3df3 s SER 55 Cb -0.00 0.51 -0.18 0.00 0.21 0.00 0.00 66.02 66.56 3df3 s SER 55 CO 0.01 -0.84 1.14 1.55 0.41 0.00 0.00 173.24 175.52 3df3 h PRO 56 N 2.40 -0.17 -1.31 12.44 0.13 -1.91 -3.25 132.00 140.34 3df3 h PRO 56 Ca -0.33 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 3df3 h PRO 56 Cb 1.26 0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.43 3df3 h PRO 56 CO 0.43 0.25 0.00 0.43 -0.23 0.00 0.00 178.00 178.88 3df3 n SER 57 N -4.95 1.31 -0.00 1.44 7.64 -1.26 -2.21 113.62 115.59 3df3 n SER 57 Ca -0.09 -1.00 0.01 0.00 1.01 0.00 0.00 58.87 58.80 3df3 n SER 57 Cb 0.26 -0.25 -0.01 0.00 -1.01 0.00 0.00 64.21 63.19 3df3 n SER 57 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3df3 n ARG 58 N 0.65 4.75 -2.64 1.43 1.74 -1.22 -5.00 116.66 116.37 3df3 n ARG 58 Ca 0.00 -0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.65 3df3 n ARG 58 Cb 0.23 -0.71 -0.03 0.00 -1.02 0.00 0.00 32.46 30.93 3df3 n ARG 58 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 3df3 s GLN 59 N -1.43 4.50 -0.02 5.56 -0.21 -0.94 -4.93 119.66 122.19 3df3 s GLN 59 Ca 0.00 1.49 0.15 0.00 0.02 0.00 0.00 55.36 57.03 3df3 s GLN 59 Cb 0.02 -3.46 0.47 0.00 1.00 0.00 0.00 33.01 31.03 3df3 s GLN 59 CO 0.09 -0.16 1.39 2.89 -2.12 0.00 0.00 175.29 177.38 3df3 n ARG 60 N 4.19 2.92 0.00 2.91 1.85 -1.26 -5.02 116.66 122.25 3df3 n ARG 60 Ca 0.07 -2.37 0.00 0.00 -1.00 0.00 0.00 57.85 54.55 3df3 n ARG 60 Cb 0.49 -1.46 0.00 0.00 -1.05 0.00 0.00 32.46 30.45 3df3 n ARG 60 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 3df3 n ASN 61 N 0.86 0.00 -0.53 2.89 5.03 -1.26 -4.88 115.26 117.37 3df3 n ASN 61 Ca 0.18 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.63 3df3 n ASN 61 Cb 0.56 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.32 3df3 n ASN 61 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 3df3 n ARG 62 N 0.00 -1.48 -1.66 3.52 1.74 -1.26 -4.82 116.66 112.70 3df3 n ARG 62 Ca 0.00 1.12 -0.50 0.00 -0.77 0.00 0.00 57.85 57.70 3df3 n ARG 62 Cb 0.00 -1.32 -0.05 0.00 -1.02 0.00 0.00 32.46 30.06 3df3 n ARG 62 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3df3 h ARG 64 N 6.76 -0.40 0.09 0.00 9.65 -1.58 -0.40 114.38 128.50 3df3 h ARG 64 Ca -0.47 0.03 -0.00 0.00 -1.10 0.00 0.00 59.98 58.44 3df3 h ARG 64 Cb 1.29 0.09 -0.01 0.00 -1.39 0.00 0.00 29.97 29.96 3df3 h ARG 64 CO 0.89 -0.26 -0.11 0.37 2.80 0.00 0.00 179.97 183.66 3df3 h GLN 65 N -0.41 -0.19 0.00 0.20 4.15 -1.90 -3.42 115.11 113.55 3df3 h GLN 65 Ca 0.01 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.44 3df3 h GLN 65 Cb 0.45 0.04 0.00 0.00 0.21 0.00 0.00 27.48 28.19 3df3 h GLN 65 CO -0.25 -0.13 0.00 0.25 -1.93 0.00 0.00 178.83 176.78 3df3 n THR 66 N -2.96 0.00 0.00 2.39 -2.24 -1.19 -5.06 114.28 105.23 3df3 n THR 66 Ca -0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.76 3df3 n THR 66 Cb 0.09 -0.31 0.00 0.00 -2.10 0.00 0.00 70.33 68.02 3df3 n THR 66 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3df3 n GLY 67 N 2.82 -0.05 3.68 3.38 0.00 -0.17 -4.74 105.19 110.11 3df3 n GLY 67 Ca 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.53 3df3 n GLY 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3df3 n ARG 68 N 0.00 2.02 0.38 1.61 0.63 -1.26 -3.44 116.66 116.61 3df3 n ARG 68 Ca 0.00 0.74 -0.15 0.00 -0.92 0.00 0.00 57.85 57.51 3df3 n ARG 68 Cb 0.00 -2.53 -0.07 0.00 0.45 0.00 0.00 32.46 30.30 3df3 n ARG 68 CO 0.00 0.00 0.00 -1.00 -2.51 0.00 0.00 177.63 174.12 3df3 h PRO 69 N 7.87 -0.95 0.00 -0.14 0.13 -1.93 -1.15 132.00 135.83 3df3 h PRO 69 Ca -0.47 0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 3df3 h PRO 69 Cb 1.27 0.22 0.00 0.00 0.13 0.00 0.00 31.00 32.62 3df3 h PRO 69 CO 0.92 -0.63 0.00 0.72 -0.23 0.00 0.00 178.00 178.78 3df3 n HIS 70 N -4.69 0.00 -1.35 1.56 8.25 -1.26 -4.53 115.22 113.20 3df3 n HIS 70 Ca -0.12 0.00 -0.38 0.00 -0.26 0.00 0.00 57.72 56.96 3df3 n HIS 70 Cb 0.39 0.00 -0.13 0.00 1.12 0.00 0.00 29.99 31.37 3df3 n HIS 70 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3df3 n GLY 71 N -0.21 -0.43 3.19 -1.41 0.00 -1.26 -4.85 105.19 100.21 3df3 n GLY 71 Ca 0.00 1.05 -0.13 0.00 0.00 0.00 0.00 46.02 46.94 3df3 n GLY 71 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3df3 s PHE 72 N 8.01 -0.29 -0.22 1.61 2.19 -1.26 -3.53 117.98 124.49 3df3 s PHE 72 Ca 1.23 0.68 -0.04 0.00 0.33 0.00 0.00 56.93 59.12 3df3 s PHE 72 Cb -1.15 0.10 0.08 0.00 -1.31 0.00 0.00 43.02 40.73 3df3 s PHE 72 CO 0.45 -0.19 0.10 -0.51 1.83 0.00 0.00 175.22 176.90 3df3 s LEU 73 N -0.12 0.55 0.29 6.12 1.43 -0.90 -4.85 118.68 121.20 3df3 s LEU 73 Ca -0.03 -0.91 0.03 0.00 -1.03 0.00 0.00 54.13 52.20 3df3 s LEU 73 Cb -0.03 -0.33 0.75 0.00 0.03 0.00 0.00 46.19 46.61 3df3 s LEU 73 CO 0.01 -0.38 1.65 0.03 0.23 0.00 0.00 176.35 177.89 3df3 h ARG 74 N 8.39 0.23 -0.11 1.70 3.08 -1.94 1.18 114.38 126.91 3df3 h ARG 74 Ca -0.17 -0.01 0.03 0.00 0.07 0.00 0.00 59.98 59.89 3df3 h ARG 74 Cb 1.09 -0.05 -0.06 0.00 0.08 0.00 0.00 29.97 31.03 3df3 h ARG 74 CO 0.35 0.15 -0.50 -0.22 -1.07 0.00 0.00 179.97 178.69 3df3 h LYS 75 N 0.24 -0.53 0.00 0.04 1.63 -1.97 -3.05 116.57 112.93 3df3 h LYS 75 Ca 0.57 0.04 0.00 0.00 -0.85 0.00 0.00 60.65 60.41 3df3 h LYS 75 Cb 1.16 0.12 0.00 0.00 -0.60 0.00 0.00 32.23 32.91 3df3 h LYS 75 CO -0.64 -0.35 -1.13 1.19 -3.45 0.00 0.00 179.45 175.08 3df3 n PHE 76 N -5.21 0.79 -0.95 1.91 3.01 -0.92 -4.96 117.46 111.13 3df3 n PHE 76 Ca -0.06 0.23 0.00 0.00 1.01 0.00 0.00 57.45 58.63 3df3 n PHE 76 Cb 0.35 -0.86 0.00 0.00 -0.01 0.00 0.00 39.48 38.96 3df3 n PHE 76 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3df3 n GLY 77 N 1.21 0.57 3.93 1.37 0.00 0.40 -4.98 105.19 107.70 3df3 n GLY 77 Ca -0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.80 3df3 n GLY 77 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3df3 s LEU 78 N 0.00 3.18 0.59 0.99 1.02 -1.25 -1.50 118.68 121.71 3df3 s LEU 78 Ca 0.00 -0.86 -0.11 0.00 0.02 0.00 0.00 54.13 53.18 3df3 s LEU 78 Cb 0.00 -1.81 -0.05 0.00 0.02 0.00 0.00 46.19 44.35 3df3 s LEU 78 CO 0.00 -0.93 1.00 -0.94 0.02 0.00 0.00 176.35 175.50 3df3 s SER 79 N -4.31 6.30 0.51 2.29 1.04 -1.25 -2.13 113.70 116.15 3df3 s SER 79 Ca 0.48 1.39 0.31 0.00 0.48 0.00 0.00 55.95 58.62 3df3 s SER 79 Cb -0.04 -2.45 1.43 0.00 0.10 0.00 0.00 66.02 65.05 3df3 s SER 79 CO 0.29 -0.79 1.83 0.08 0.98 0.00 0.00 173.24 175.63 3df3 h ARG 80 N -0.06 0.08 0.12 4.02 0.11 -1.89 -2.15 114.38 114.62 3df3 h ARG 80 Ca -0.45 -0.01 -0.01 0.00 0.10 0.00 0.00 59.98 59.62 3df3 h ARG 80 Cb 1.19 -0.02 0.00 0.00 1.11 0.00 0.00 29.97 32.25 3df3 h ARG 80 CO 0.62 0.06 -0.06 0.82 0.10 0.00 0.00 179.97 181.51 3df3 h ILE 81 N 0.09 0.00 -1.09 0.08 2.04 -1.91 -3.28 117.51 113.44 3df3 h ILE 81 Ca 0.52 -0.57 0.33 0.00 1.00 0.00 0.00 64.86 66.14 3df3 h ILE 81 Cb 1.89 0.00 -0.13 0.00 -0.74 0.00 0.00 36.82 37.84 3df3 h ILE 81 CO -0.06 0.00 0.66 0.11 0.00 0.00 0.00 178.15 178.86 3df3 h LYS 82 N -0.74 0.29 -0.12 2.37 1.79 -1.85 0.40 116.57 118.71 3df3 h LYS 82 Ca -0.02 -0.02 0.04 0.00 -2.18 0.00 0.00 60.65 58.47 3df3 h LYS 82 Cb 0.13 -0.06 -0.04 0.00 -1.58 0.00 0.00 32.23 30.67 3df3 h LYS 82 CO 0.03 0.19 -0.11 0.28 -1.08 0.00 0.00 179.45 178.76 3df3 h VAL 83 N 0.29 0.69 0.32 0.50 2.07 -1.52 -0.81 116.25 117.79 3df3 h VAL 83 Ca 0.72 0.00 0.00 0.00 0.82 0.00 0.00 66.70 68.24 3df3 h VAL 83 Cb 1.83 0.69 -0.02 0.00 -1.52 0.00 0.00 31.29 32.27 3df3 h VAL 83 CO -0.49 0.00 -0.35 -0.09 0.02 0.00 0.00 177.57 176.67 3df3 h ARG 84 N -0.12 -0.68 -0.15 1.57 2.43 -0.27 0.48 114.38 117.64 3df3 h ARG 84 Ca 0.08 0.05 0.05 0.00 -0.81 0.00 0.00 59.98 59.34 3df3 h ARG 84 Cb 0.25 0.15 -0.07 0.00 -0.42 0.00 0.00 29.97 29.88 3df3 h ARG 84 CO -0.20 -0.45 -0.41 0.93 -1.51 0.00 0.00 179.97 178.33 3df3 h GLU 85 N -0.70 -0.45 0.23 0.20 5.08 -1.17 -1.81 114.58 115.96 3df3 h GLU 85 Ca -0.02 0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 3df3 h GLU 85 Cb 0.64 0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.00 3df3 h GLU 85 CO -0.08 -0.30 -0.11 0.00 -1.00 0.00 0.00 179.01 177.52 3df3 h ALA 86 N 0.17 -0.31 0.00 3.43 0.00 -1.06 -2.92 119.26 118.57 3df3 h ALA 86 Ca 0.08 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.84 3df3 h ALA 86 Cb 0.62 0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.53 3df3 h ALA 86 CO -0.41 -0.56 0.06 0.00 0.00 0.00 0.00 179.25 178.34 3df3 n ALA 87 N -2.36 0.92 0.03 0.00 0.00 0.17 -1.12 120.51 118.15 3df3 n ALA 87 Ca -0.09 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.41 3df3 n ALA 87 Cb 0.22 -0.87 -0.09 0.00 0.00 0.00 0.00 19.45 18.71 3df3 n ALA 87 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 3df3 n MET 88 N -1.37 0.64 -0.04 0.00 2.00 -0.69 -4.32 117.12 113.33 3df3 n MET 88 Ca 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 57.70 57.69 3df3 n MET 88 Cb 0.06 -1.68 -0.14 0.00 0.00 0.00 0.00 33.22 31.45 3df3 n MET 88 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 175.97 176.51 3df3 n ARG 89 N -2.59 0.66 0.00 0.03 1.74 -0.27 -4.98 116.66 111.25 3df3 n ARG 89 Ca -0.07 0.04 0.00 0.00 -0.77 0.00 0.00 57.85 57.05 3df3 n ARG 89 Cb 0.69 -1.62 0.00 0.00 -1.02 0.00 0.00 32.46 30.51 3df3 n ARG 89 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3df3 n GLY 90 N 1.55 1.73 0.21 -0.13 0.00 -0.91 -5.00 105.19 102.64 3df3 n GLY 90 Ca -0.20 0.00 0.06 0.00 0.00 0.00 0.00 46.02 45.88 3df3 n GLY 90 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3df3 h GLU 91 N 0.06 0.00 -4.96 1.61 4.39 -1.77 -3.40 114.58 110.50 3df3 h GLU 91 Ca 0.00 0.00 -0.66 0.00 0.34 0.00 0.00 59.36 59.04 3df3 h GLU 91 Cb 0.00 0.00 -0.27 0.00 -0.10 0.00 0.00 28.75 28.38 3df3 h GLU 91 CO 0.00 0.29 -0.69 0.42 -1.16 0.00 0.00 179.01 177.87 3df3 s ILE 92 N -4.05 3.59 0.32 3.13 1.01 -1.26 -4.97 121.20 118.97 3df3 s ILE 92 Ca -0.02 -0.47 -0.28 0.00 0.00 0.00 0.00 60.65 59.88 3df3 s ILE 92 Cb 0.13 -2.67 -0.09 0.00 0.01 0.00 0.00 42.46 39.83 3df3 s ILE 92 CO 0.67 0.36 1.13 -2.16 0.00 0.00 0.00 174.94 174.95 3df3 s PRO 93 N 1.50 4.46 0.00 2.79 0.04 -1.26 -3.69 135.00 138.84 3df3 s PRO 93 Ca 0.05 1.82 0.00 0.00 0.04 0.00 0.00 61.00 62.91 3df3 s PRO 93 Cb -0.15 -3.02 0.00 0.00 0.04 0.00 0.00 34.50 31.37 3df3 s PRO 93 CO -0.01 0.05 0.00 0.41 0.04 0.00 0.00 177.00 177.48 3df3 n GLY 94 N 0.96 2.50 3.66 0.56 0.00 -1.26 -4.97 105.19 106.64 3df3 n GLY 94 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3df3 n GLY 94 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3df3 s LEU 95 N 0.00 4.14 0.28 0.99 2.96 -1.24 -5.02 118.68 120.79 3df3 s LEU 95 Ca 0.00 1.25 -0.05 0.00 -0.22 0.00 0.00 54.13 55.10 3df3 s LEU 95 Cb 0.00 -3.35 -0.01 0.00 0.50 0.00 0.00 46.19 43.33 3df3 s LEU 95 CO 0.00 -0.51 0.41 -1.59 -1.32 0.00 0.00 176.35 173.33 3df3 s LYS 96 N 2.60 1.66 -0.39 1.98 -2.85 -1.26 -4.95 119.74 116.53 3df3 s LYS 96 Ca 0.40 -1.58 -0.29 0.00 -1.00 0.00 0.00 55.97 53.50 3df3 s LYS 96 Cb -0.16 0.42 -0.08 0.00 -2.06 0.00 0.00 37.83 35.94 3df3 s LYS 96 CO 0.10 -0.66 2.31 1.63 0.10 0.00 0.00 175.35 178.83 3df3 n LYS 97 N -0.45 1.31 -1.48 1.78 4.76 -1.26 -4.93 118.16 117.90 3df3 n LYS 97 Ca 0.01 0.26 -0.33 0.00 -2.87 0.00 0.00 58.31 55.38 3df3 n LYS 97 Cb 0.62 -3.00 0.08 0.00 -1.84 0.00 0.00 35.03 30.89 3df3 n LYS 97 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3df3 s ALA 98 N 9.41 2.23 -0.30 7.82 0.00 -1.26 -5.05 121.76 134.62 3df3 s ALA 98 Ca 1.05 0.60 -0.20 0.00 0.00 0.00 0.00 51.96 53.41 3df3 s ALA 98 Cb -0.47 -3.37 0.19 0.00 0.00 0.00 0.00 23.12 19.47 3df3 s ALA 98 CO 0.37 -1.68 1.27 -1.54 0.00 0.00 0.00 175.76 174.18 3df3 s SER 99 N -2.57 -0.14 0.00 0.00 1.04 -1.26 -5.33 113.70 105.44 3df3 s SER 99 Ca 0.68 0.24 0.00 0.00 0.48 0.00 0.00 55.95 57.35 3df3 s SER 99 Cb -0.23 0.73 0.00 0.00 0.10 0.00 0.00 66.02 66.62 3df3 s SER 99 CO 0.47 -0.04 0.00 -2.67 0.98 0.00 0.00 173.24 171.98