#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x3a s SER 2 N 0.00 7.41 -0.18 1.61 0.01 -1.26 -5.04 113.70 116.25 1x3a s SER 2 Ca 0.00 1.75 -0.10 0.00 1.31 0.00 0.00 55.95 58.91 1x3a s SER 2 Cb 0.00 -2.58 0.06 0.00 0.21 0.00 0.00 66.02 63.71 1x3a s SER 2 CO 0.00 -0.19 0.44 -0.55 0.41 0.00 0.00 173.24 173.35 1x3a s SER 3 N 0.55 -0.57 0.00 2.44 0.15 -1.26 -5.13 113.70 109.89 1x3a s SER 3 Ca 0.50 0.96 0.00 0.00 0.70 0.00 0.00 55.95 58.12 1x3a s SER 3 Cb -0.23 0.85 0.00 0.00 -1.71 0.00 0.00 66.02 64.93 1x3a s SER 3 CO 0.29 -0.20 0.00 0.61 1.20 0.00 0.00 173.24 175.14 1x3a n GLY 4 N 4.24 2.49 3.26 9.45 0.00 -1.26 -5.14 105.19 118.22 1x3a n GLY 4 Ca -0.23 -1.67 -0.10 0.00 0.00 0.00 0.00 46.02 44.02 1x3a n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x3a s SER 5 N 0.00 -0.09 0.21 1.61 1.04 -1.26 -5.18 113.70 110.02 1x3a s SER 5 Ca 0.00 -0.35 -0.05 0.00 0.48 0.00 0.00 55.95 56.03 1x3a s SER 5 Cb 0.00 0.39 -0.03 0.00 0.10 0.00 0.00 66.02 66.48 1x3a s SER 5 CO 0.00 -0.71 0.25 -0.94 0.98 0.00 0.00 173.24 172.81 1x3a s SER 6 N -2.49 0.08 0.00 7.02 1.04 -1.26 -4.97 113.70 113.12 1x3a s SER 6 Ca -0.00 -1.19 0.00 0.00 0.48 0.00 0.00 55.95 55.24 1x3a s SER 6 Cb 0.02 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.58 1x3a s SER 6 CO -0.08 -0.93 0.00 0.61 0.98 0.00 0.00 173.24 173.82 1x3a n GLY 7 N -0.29 3.20 3.91 7.32 0.00 -1.26 -5.07 105.19 113.00 1x3a n GLY 7 Ca -0.00 -0.91 -0.28 0.00 0.00 0.00 0.00 46.02 44.82 1x3a n GLY 7 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1x3a s THR 8 N 0.00 5.06 -1.49 2.61 -1.32 -1.26 -4.99 115.64 114.26 1x3a s THR 8 Ca 0.00 -0.03 -0.13 0.00 -1.21 0.00 0.00 61.69 60.32 1x3a s THR 8 Cb 0.00 -3.73 0.01 0.00 -1.51 0.00 0.00 72.50 67.27 1x3a s THR 8 CO 0.00 -0.29 2.38 -0.46 -2.21 0.00 0.00 174.62 174.04 1x3a n ASN 9 N -0.88 4.85 -4.21 8.08 0.23 -1.26 -4.57 115.26 117.51 1x3a n ASN 9 Ca -0.02 -2.78 -0.31 0.00 -0.53 0.00 0.00 54.58 50.93 1x3a n ASN 9 Cb 0.54 -1.63 -0.09 0.00 -2.08 0.00 0.00 39.78 36.52 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -0.93 0.00 0.00 177.26 176.80 1x3a n ASP 10 N 5.60 0.26 0.18 0.53 8.00 -1.26 -4.79 116.55 125.07 1x3a n ASP 10 Ca 0.57 -1.17 0.09 0.00 0.71 0.00 0.00 54.79 54.99 1x3a n ASP 10 Cb 0.36 -1.47 0.10 0.00 -0.02 0.00 0.00 41.12 40.09 1x3a n ASP 10 CO 0.00 0.00 0.00 -0.08 -0.39 0.00 0.00 177.20 176.73 1x3a h GLU 11 N -1.38 0.00 0.11 -1.24 4.57 -2.00 -3.18 114.58 111.45 1x3a h GLU 11 Ca -0.59 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.59 1x3a h GLU 11 Cb 1.29 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.86 1x3a h GLU 11 CO 0.70 0.17 -0.11 0.93 -1.18 0.00 0.00 179.01 179.51 1x3a h GLU 12 N 0.00 -0.24 -0.29 1.92 5.08 -1.95 -3.00 114.58 116.10 1x3a h GLU 12 Ca -0.01 0.02 -0.15 0.00 -1.00 0.00 0.00 59.36 58.22 1x3a h GLU 12 Cb 1.14 0.05 -0.00 0.00 0.50 0.00 0.00 28.75 30.45 1x3a h GLU 12 CO 0.02 -0.16 -0.41 0.00 -1.00 0.00 0.00 179.01 177.46 1x3a h THR 13 N -0.25 1.29 -0.88 1.13 1.03 -1.96 -3.18 112.91 110.09 1x3a h THR 13 Ca 0.01 -1.59 0.36 0.00 -0.01 0.00 0.00 66.41 65.17 1x3a h THR 13 Cb 0.24 1.62 -0.16 0.00 -1.07 0.00 0.00 68.15 68.78 1x3a h THR 13 CO -0.04 0.52 0.43 -0.38 -0.01 0.00 0.00 175.52 176.04 1x3a n ILE 14 N -4.14 -0.37 -0.03 0.00 5.41 -1.14 0.23 119.36 119.32 1x3a n ILE 14 Ca -0.04 1.79 -0.15 0.00 1.00 0.00 0.00 62.75 65.35 1x3a n ILE 14 Cb 0.55 -2.89 -0.04 0.00 -0.71 0.00 0.00 39.64 36.55 1x3a n ILE 14 CO 0.00 0.00 0.00 -0.61 0.00 0.00 0.00 176.55 175.94 1x3a h GLN 15 N 0.00 0.76 0.39 0.38 -0.00 -1.53 -3.12 115.11 112.00 1x3a h GLN 15 Ca 0.73 -0.56 -0.02 0.00 -0.00 0.00 0.00 58.65 58.80 1x3a h GLN 15 Cb 1.90 0.10 0.00 0.00 0.00 0.00 0.00 27.48 29.48 1x3a h GLN 15 CO -0.69 1.18 -0.19 1.96 0.00 0.00 0.00 178.83 181.09 1x3a h GLN 16 N 0.55 -0.51 -0.77 1.69 1.08 0.29 -2.77 115.11 114.67 1x3a h GLN 16 Ca -0.02 0.03 0.18 0.00 -1.45 0.00 0.00 58.65 57.39 1x3a h GLN 16 Cb 1.29 0.11 -0.13 0.00 -0.05 0.00 0.00 27.48 28.70 1x3a h GLN 16 CO 0.14 -0.23 0.01 1.96 -0.95 0.00 0.00 178.83 179.76 1x3a h GLN 17 N -0.74 0.10 -0.66 1.46 4.20 -1.02 0.52 115.11 118.97 1x3a h GLN 17 Ca -0.05 -0.01 0.04 0.00 0.06 0.00 0.00 58.65 58.69 1x3a h GLN 17 Cb 0.51 -0.02 -0.04 0.00 0.30 0.00 0.00 27.48 28.23 1x3a h GLN 17 CO 0.09 0.06 0.44 0.82 -0.67 0.00 0.00 178.83 179.57 1x3a h ILE 18 N 0.10 1.07 -0.28 2.54 2.04 -1.47 -1.43 117.51 120.09 1x3a h ILE 18 Ca 0.42 -0.26 -0.12 0.00 1.00 0.00 0.00 64.86 65.90 1x3a h ILE 18 Cb 0.75 0.25 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 1x3a h ILE 18 CO -0.68 0.14 -0.34 -0.07 0.00 0.00 0.00 178.15 177.20 1x3a h LEU 19 N 0.76 0.62 -0.61 1.44 3.38 0.28 -3.06 115.31 118.12 1x3a h LEU 19 Ca 0.27 -0.25 -0.10 0.00 0.09 0.00 0.00 57.88 57.88 1x3a h LEU 19 Cb 0.12 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 1x3a h LEU 19 CO -0.08 0.91 -0.01 0.00 0.09 0.00 0.00 178.44 179.35 1x3a h ALA 20 N 1.12 0.82 -0.88 1.53 0.00 -0.18 -3.06 119.26 118.61 1x3a h ALA 20 Ca 0.06 -0.32 0.23 0.00 0.00 0.00 0.00 54.91 54.88 1x3a h ALA 20 Cb 0.83 -0.22 -0.15 0.00 0.00 0.00 0.00 17.79 18.24 1x3a h ALA 20 CO 0.07 0.67 0.13 -0.07 0.00 0.00 0.00 179.25 180.05 1x3a h LEU 21 N 0.98 -0.21 -0.24 0.00 3.38 -1.28 0.19 115.31 118.12 1x3a h LEU 21 Ca 0.17 0.22 0.04 0.00 0.09 0.00 0.00 57.88 58.40 1x3a h LEU 21 Cb 0.58 0.35 -0.04 0.00 0.09 0.00 0.00 40.66 41.64 1x3a h LEU 21 CO 0.03 -0.22 -0.02 0.28 0.09 0.00 0.00 178.44 178.61 1x3a h SER 22 N 0.12 -0.13 0.00 -0.43 0.02 -1.64 0.29 113.55 111.78 1x3a h SER 22 Ca 0.54 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.55 1x3a h SER 22 Cb 1.07 0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.72 1x3a h SER 22 CO -0.73 -0.03 0.29 0.00 -1.14 0.00 0.00 176.83 175.21 1x3a h ALA 23 N 1.22 1.27 -1.46 3.77 0.00 -0.73 -3.10 119.26 120.23 1x3a h ALA 23 Ca 0.12 0.00 -0.79 0.00 0.00 0.00 0.00 54.91 54.24 1x3a h ALA 23 Cb 0.16 0.00 -0.22 0.00 0.00 0.00 0.00 17.79 17.72 1x3a h ALA 23 CO -0.21 -0.27 1.34 -3.47 0.00 0.00 0.00 179.25 176.64 1x3a n ASP 24 N -2.70 5.86 -0.25 0.00 2.03 0.09 -4.84 116.55 116.73 1x3a n ASP 24 Ca -0.02 -3.29 0.24 0.00 0.52 0.00 0.00 54.79 52.24 1x3a n ASP 24 Cb 0.33 -1.36 0.44 0.00 -0.72 0.00 0.00 41.12 39.81 1x3a n ASP 24 CO 0.00 0.00 0.00 2.29 -1.92 0.00 0.00 177.20 177.57 1x3a n LYS 25 N 2.41 -0.05 -0.10 -0.67 -0.00 -1.17 0.87 118.16 119.44 1x3a n LYS 25 Ca 0.32 1.10 -0.07 0.00 -0.00 0.00 0.00 58.31 59.65 1x3a n LYS 25 Cb 0.34 -1.94 -0.01 0.00 -0.00 0.00 0.00 35.03 33.42 1x3a n LYS 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1x3a h ARG 26 N 0.00 -0.23 -1.24 -1.58 2.47 -1.90 0.18 114.38 112.08 1x3a h ARG 26 Ca 0.65 0.02 0.36 0.00 -1.26 0.00 0.00 59.98 59.74 1x3a h ARG 26 Cb 1.68 0.05 -0.05 0.00 -1.65 0.00 0.00 29.97 30.00 1x3a h ARG 26 CO -0.62 -0.16 1.23 0.27 0.56 0.00 0.00 179.97 181.26 1x3a n ASN 27 N -5.41 0.00 0.03 7.04 6.94 0.25 0.22 115.26 124.33 1x3a n ASN 27 Ca 0.01 0.79 -0.19 0.00 -0.02 0.00 0.00 54.58 55.17 1x3a n ASN 27 Cb 0.33 -0.31 -0.12 0.00 -2.36 0.00 0.00 39.78 37.32 1x3a n ASN 27 CO 0.00 0.00 0.00 -0.26 -1.03 0.00 0.00 177.26 175.97 1x3a h PHE 28 N 0.00 0.72 0.08 -2.53 0.04 -0.73 -3.36 116.94 111.16 1x3a h PHE 28 Ca 0.59 -0.42 -0.15 0.00 2.80 0.00 0.00 57.97 60.79 1x3a h PHE 28 Cb 3.05 -0.07 0.02 0.00 2.20 0.00 0.00 35.95 41.15 1x3a h PHE 28 CO 0.00 1.26 -0.64 -0.07 -0.60 0.00 0.00 178.31 178.26 1x3a h LEU 29 N -0.02 0.43 -8.68 1.54 3.38 0.27 -3.43 115.31 108.79 1x3a h LEU 29 Ca -0.11 -0.89 -0.58 0.00 0.09 0.00 0.00 57.88 56.39 1x3a h LEU 29 Cb 1.50 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 42.11 1x3a h LEU 29 CO 0.15 1.28 1.52 -1.14 0.09 0.00 0.00 178.44 180.34 1x3a n ARG 30 N -4.22 1.32 -3.82 1.13 3.00 0.91 -4.94 116.66 110.05 1x3a n ARG 30 Ca -0.12 0.29 -0.34 0.00 -0.00 0.00 0.00 57.85 57.67 1x3a n ARG 30 Cb 0.73 -2.93 -0.05 0.00 0.00 0.00 0.00 32.46 30.20 1x3a n ARG 30 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.63 177.79 1x3a s ASP 31 N 9.04 6.45 0.85 6.15 1.47 -1.26 -4.85 116.67 134.50 1x3a s ASP 31 Ca 1.05 0.48 -0.11 0.00 1.18 0.00 0.00 52.55 55.16 1x3a s ASP 31 Cb -0.52 -2.06 0.10 0.00 -0.34 0.00 0.00 42.92 40.10 1x3a s ASP 31 CO 0.38 0.27 1.09 -2.16 0.68 0.00 0.00 175.17 175.43 1x3a s PRO 32 N -1.75 1.67 0.93 2.11 0.04 -1.26 -5.05 135.00 131.69 1x3a s PRO 32 Ca 0.26 0.97 -0.16 0.00 0.04 0.00 0.00 61.00 62.11 1x3a s PRO 32 Cb -0.13 -1.84 0.23 0.00 0.04 0.00 0.00 34.50 32.80 1x3a s PRO 32 CO 0.16 -2.00 0.82 -0.35 0.04 0.00 0.00 177.00 175.67 1x3a n PRO 33 N -3.74 -2.63 -0.10 0.56 -0.04 -1.26 -5.03 135.00 122.76 1x3a n PRO 33 Ca 0.08 -1.31 -0.24 0.00 -0.04 0.00 0.00 63.50 61.98 1x3a n PRO 33 Cb 0.54 -1.23 -0.11 0.00 -0.04 0.00 0.00 33.50 32.66 1x3a n PRO 33 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1x3a n ALA 34 N -4.41 0.97 -0.40 0.55 0.00 -1.26 -4.29 120.51 111.68 1x3a n ALA 34 Ca -0.15 -0.74 0.34 0.00 0.00 0.00 0.00 53.44 52.89 1x3a n ALA 34 Cb 0.44 -0.33 0.66 0.00 0.00 0.00 0.00 19.45 20.23 1x3a n ALA 34 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1x3a h GLY 35 N -0.54 0.68 -6.91 0.00 0.00 -2.06 -3.37 103.07 90.86 1x3a h GLY 35 Ca -0.49 -0.09 -0.57 0.00 0.00 0.00 0.00 47.33 46.19 1x3a h GLY 35 CO -0.24 -0.14 1.23 0.54 0.00 0.00 0.00 176.54 177.94 1x3a s VAL 36 N -5.18 3.57 -0.65 4.60 0.11 -1.26 -4.88 120.40 116.71 1x3a s VAL 36 Ca -0.07 0.56 -0.24 0.00 -2.93 0.00 0.00 61.98 59.30 1x3a s VAL 36 Cb 0.26 -3.81 -0.20 0.00 -1.53 0.00 0.00 36.38 31.10 1x3a s VAL 36 CO 0.82 -0.55 1.86 0.00 -3.33 0.00 0.00 175.10 173.90 1x3a n GLN 37 N 8.41 1.15 0.06 1.54 6.02 -1.26 -4.52 117.38 128.78 1x3a n GLN 37 Ca 0.21 -1.72 -0.12 0.00 -0.01 0.00 0.00 57.00 55.36 1x3a n GLN 37 Cb 0.47 -2.93 -0.13 0.00 1.02 0.00 0.00 30.24 28.67 1x3a n GLN 37 CO 0.00 0.00 0.00 0.35 -1.01 0.00 0.00 177.06 176.40 1x3a h PHE 38 N 8.62 0.22 -5.90 1.08 3.57 -1.89 -3.47 116.94 119.17 1x3a h PHE 38 Ca 0.36 -0.16 -0.41 0.00 3.53 0.00 0.00 57.97 61.28 1x3a h PHE 38 Cb 0.71 -0.01 -0.23 0.00 2.79 0.00 0.00 35.95 39.21 1x3a h PHE 38 CO 1.18 1.16 -0.61 -1.71 -2.23 0.00 0.00 178.31 176.10 1x3a n ASN 39 N -3.38 -0.81 -4.42 0.41 2.85 -1.26 -4.72 115.26 103.94 1x3a n ASN 39 Ca -0.08 -0.83 -0.43 0.00 -0.11 0.00 0.00 54.58 53.13 1x3a n ASN 39 Cb 1.00 -1.05 -0.00 0.00 1.24 0.00 0.00 39.78 40.97 1x3a n ASN 39 CO 0.00 0.00 0.00 0.33 -2.11 0.00 0.00 177.26 175.48 1x3a n PHE 40 N -2.95 -0.78 -3.87 1.20 7.35 -1.26 -4.93 117.46 112.21 1x3a n PHE 40 Ca 0.02 0.66 -0.32 0.00 -0.76 0.00 0.00 57.45 57.05 1x3a n PHE 40 Cb 0.33 -1.95 -0.12 0.00 0.35 0.00 0.00 39.48 38.09 1x3a n PHE 40 CO 0.00 0.00 0.00 0.16 -0.76 0.00 0.00 176.76 176.16 1x3a s ASP 41 N -0.94 4.63 0.00 -2.13 -4.77 -1.26 -4.99 116.67 107.20 1x3a s ASP 41 Ca 0.62 -2.97 0.00 0.00 -3.30 0.00 0.00 52.55 46.90 1x3a s ASP 41 Cb -0.66 -1.71 0.00 0.00 -1.09 0.00 0.00 42.92 39.45 1x3a s ASP 41 CO 0.59 -0.27 0.63 0.33 0.70 0.00 0.00 175.17 177.14 1x3a n PHE 42 N 3.22 0.00 -0.22 2.11 7.35 -1.26 0.00 117.46 128.66 1x3a n PHE 42 Ca 0.06 0.00 0.08 0.00 -0.76 0.00 0.00 57.45 56.83 1x3a n PHE 42 Cb 0.34 -0.25 0.16 0.00 0.35 0.00 0.00 39.48 40.09 1x3a n PHE 42 CO 0.00 0.00 0.00 -3.47 -0.76 0.00 0.00 176.76 172.53 1x3a n ASP 43 N -1.24 -0.10 -0.07 -2.13 2.03 -1.26 0.27 116.55 114.04 1x3a n ASP 43 Ca 0.00 1.06 -0.13 0.00 0.52 0.00 0.00 54.79 56.24 1x3a n ASP 43 Cb 0.00 -0.37 -0.06 0.00 -0.72 0.00 0.00 41.12 39.97 1x3a n ASP 43 CO 0.00 0.00 0.00 1.56 -1.92 0.00 0.00 177.20 176.84 1x3a h GLN 44 N 0.00 0.53 -0.60 -0.67 4.20 -1.98 -2.96 115.11 113.63 1x3a h GLN 44 Ca 0.36 -0.28 0.00 0.00 0.06 0.00 0.00 58.65 58.79 1x3a h GLN 44 Cb 0.72 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.50 1x3a h GLN 44 CO -0.60 0.86 0.00 -1.33 -0.67 0.00 0.00 178.83 177.09 1x3a n MET 45 N -4.41 2.56 0.14 1.46 2.81 0.66 -4.29 117.12 116.05 1x3a n MET 45 Ca -0.05 -1.59 -0.13 0.00 -1.81 0.00 0.00 57.70 54.12 1x3a n MET 45 Cb 0.41 -1.63 -0.08 0.00 -0.71 0.00 0.00 33.22 31.22 1x3a n MET 45 CO 0.00 0.00 0.00 -0.92 1.51 0.00 0.00 175.97 176.56 1x3a h TYR 46 N 2.26 -0.36 -0.06 2.03 3.20 0.39 -3.04 116.97 121.39 1x3a h TYR 46 Ca 0.00 -0.01 -0.03 0.00 3.14 0.00 0.00 58.73 61.84 1x3a h TYR 46 Cb 0.94 0.12 -0.00 0.00 1.54 0.00 0.00 36.73 39.33 1x3a h TYR 46 CO 0.44 -0.01 -0.06 -1.00 -1.64 0.00 0.00 178.16 175.89 1x3a h PRO 47 N -0.77 0.16 -1.15 1.82 0.13 -1.77 -3.14 132.00 127.28 1x3a h PRO 47 Ca -0.04 -0.08 0.32 0.00 -0.87 0.00 0.00 66.00 65.33 1x3a h PRO 47 Cb 0.50 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 31.55 1x3a h PRO 47 CO 0.06 0.60 0.78 0.28 -0.23 0.00 0.00 178.00 179.49 1x3a h VAL 48 N -0.28 0.42 -0.51 1.56 2.07 -1.78 0.43 116.25 118.15 1x3a h VAL 48 Ca 0.01 -0.07 -0.13 0.00 0.82 0.00 0.00 66.70 67.34 1x3a h VAL 48 Cb 0.57 0.20 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 1x3a h VAL 48 CO 0.02 0.04 -0.17 0.00 0.02 0.00 0.00 177.57 177.48 1x3a h ALA 49 N 1.53 0.71 -1.22 1.67 0.00 -1.48 -2.90 119.26 117.57 1x3a h ALA 49 Ca 0.62 -0.38 0.35 0.00 0.00 0.00 0.00 54.91 55.51 1x3a h ALA 49 Cb 1.97 -0.18 -0.07 0.00 0.00 0.00 0.00 17.79 19.52 1x3a h ALA 49 CO -0.20 0.67 0.85 -0.07 0.00 0.00 0.00 179.25 180.50 1x3a h LEU 50 N 0.89 0.11 -0.91 0.00 3.38 -0.17 1.00 115.31 119.61 1x3a h LEU 50 Ca 0.12 0.03 -0.11 0.00 0.09 0.00 0.00 57.88 58.01 1x3a h LEU 50 Cb 0.75 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.49 1x3a h LEU 50 CO 0.06 0.01 -0.49 0.58 0.09 0.00 0.00 178.44 178.69 1x3a h VAL 51 N 0.09 1.35 0.00 1.22 2.07 -1.53 -2.58 116.25 116.87 1x3a h VAL 51 Ca 0.61 -1.70 0.00 0.00 0.82 0.00 0.00 66.70 66.43 1x3a h VAL 51 Cb 2.23 1.86 0.00 0.00 -1.52 0.00 0.00 31.29 33.86 1x3a h VAL 51 CO -0.10 0.50 0.00 0.24 0.02 0.00 0.00 177.57 178.23 1x3a h MET 52 N 0.11 0.00 0.00 1.57 2.86 0.93 -2.87 114.93 117.53 1x3a h MET 52 Ca 0.00 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.61 1x3a h MET 52 Cb 0.91 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.56 1x3a h MET 52 CO 0.07 0.00 -0.21 -0.07 1.06 0.00 0.00 176.91 177.76 1x3a h LEU 53 N 0.00 0.00 -2.30 1.22 3.38 -1.22 0.17 115.31 116.57 1x3a h LEU 53 Ca 0.00 -0.66 0.01 0.00 0.09 0.00 0.00 57.88 57.33 1x3a h LEU 53 Cb 0.55 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.30 1x3a h LEU 53 CO 0.00 0.95 0.04 0.06 0.09 0.00 0.00 178.44 179.58 1x3a h GLN 54 N -1.00 0.00 0.00 1.13 3.07 -1.55 -1.55 115.11 115.21 1x3a h GLN 54 Ca -0.05 0.00 -0.16 0.00 0.09 0.00 0.00 58.65 58.53 1x3a h GLN 54 Cb 0.80 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.33 1x3a h GLN 54 CO -0.03 0.00 -1.80 -0.85 0.09 0.00 0.00 178.83 176.24 1x3a n GLU 55 N -4.05 0.65 -4.06 0.06 0.28 -1.09 -4.82 120.64 107.61 1x3a n GLU 55 Ca -0.02 0.04 -0.33 0.00 -0.16 0.00 0.00 57.16 56.70 1x3a n GLU 55 Cb 0.13 -1.66 -0.15 0.00 1.43 0.00 0.00 31.44 31.19 1x3a n GLU 55 CO 0.00 0.00 0.00 0.34 -0.16 0.00 0.00 177.13 177.31 1x3a s ASP 56 N -5.33 4.20 0.03 -1.84 2.15 0.05 -4.98 116.67 110.95 1x3a s ASP 56 Ca -0.06 -1.21 0.00 0.00 0.43 0.00 0.00 52.55 51.71 1x3a s ASP 56 Cb 0.09 -1.55 -0.26 0.00 -0.30 0.00 0.00 42.92 40.90 1x3a s ASP 56 CO 0.84 -0.15 0.97 -0.08 -0.17 0.00 0.00 175.17 176.57 1x3a h GLU 57 N 7.83 0.18 0.00 4.34 4.57 -1.84 -3.08 114.58 126.58 1x3a h GLU 57 Ca -0.25 -0.31 0.00 0.00 -1.18 0.00 0.00 59.36 57.62 1x3a h GLU 57 Cb 1.07 0.11 0.00 0.00 -0.16 0.00 0.00 28.75 29.77 1x3a h GLU 57 CO 0.51 1.05 0.00 -0.07 -1.18 0.00 0.00 179.01 179.31 1x3a h LEU 58 N 0.05 0.00 0.04 1.64 3.38 -1.93 -1.89 115.31 116.60 1x3a h LEU 58 Ca -0.18 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.57 1x3a h LEU 58 Cb 1.96 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.69 1x3a h LEU 58 CO 0.15 0.00 -1.13 0.25 0.09 0.00 0.00 178.44 177.80 1x3a h LEU 59 N 0.00 0.12 0.72 1.67 5.85 -1.90 -3.23 115.31 118.55 1x3a h LEU 59 Ca 0.00 -0.71 -0.04 0.00 0.84 0.00 0.00 57.88 57.98 1x3a h LEU 59 Cb 0.40 -0.04 0.01 0.00 0.37 0.00 0.00 40.66 41.39 1x3a h LEU 59 CO 0.00 1.47 -0.35 -1.28 -0.34 0.00 0.00 178.44 177.94 1x3a h SER 60 N -0.75 -0.82 -0.58 1.25 0.87 -1.45 0.24 113.55 112.31 1x3a h SER 60 Ca -0.28 0.01 0.12 0.00 -1.23 0.00 0.00 61.79 60.40 1x3a h SER 60 Cb 1.42 0.21 -0.10 0.00 -0.44 0.00 0.00 62.40 63.49 1x3a h SER 60 CO -0.09 -0.53 -0.01 0.07 -0.53 0.00 0.00 176.83 175.74 1x3a h LYS 61 N -1.06 0.10 0.51 2.24 2.10 -1.55 0.23 116.57 119.13 1x3a h LYS 61 Ca -0.10 -0.01 -0.02 0.00 -2.00 0.00 0.00 60.65 58.52 1x3a h LYS 61 Cb 0.76 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 32.08 1x3a h LYS 61 CO 0.16 0.07 -0.24 0.52 -2.00 0.00 0.00 179.45 177.96 1x3a h MET 62 N 0.10 -0.66 -0.72 0.07 2.86 -1.55 -1.51 114.93 113.53 1x3a h MET 62 Ca 0.30 0.04 0.15 0.00 -2.06 0.00 0.00 59.70 58.13 1x3a h MET 62 Cb 0.47 0.15 -0.10 0.00 0.06 0.00 0.00 31.60 32.17 1x3a h MET 62 CO -0.50 -0.36 0.20 -0.09 1.06 0.00 0.00 176.91 177.22 1x3a h ARG 63 N -0.86 0.30 -0.00 1.72 2.43 -0.02 2.14 114.38 120.09 1x3a h ARG 63 Ca -0.07 -0.02 -0.05 0.00 -0.81 0.00 0.00 59.98 59.03 1x3a h ARG 63 Cb 0.59 -0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 30.07 1x3a h ARG 63 CO 0.11 0.20 -0.25 0.35 -1.51 0.00 0.00 179.97 178.87 1x3a h PHE 64 N 0.31 0.00 -0.00 2.20 3.57 -0.49 0.37 116.94 122.91 1x3a h PHE 64 Ca 0.40 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.90 1x3a h PHE 64 Cb 0.66 -0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.40 1x3a h PHE 64 CO -0.23 0.25 -0.69 0.00 -2.23 0.00 0.00 178.31 175.41 1x3a n ALA 65 N -2.49 4.05 -0.35 2.41 0.00 0.10 -4.07 120.51 120.15 1x3a n ALA 65 Ca -0.02 -0.52 0.04 0.00 0.00 0.00 0.00 53.44 52.93 1x3a n ALA 65 Cb 0.30 -0.90 0.07 0.00 0.00 0.00 0.00 19.45 18.93 1x3a n ALA 65 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1x3a n LEU 66 N -1.12 2.34 -3.64 0.00 4.77 0.69 -4.67 117.00 115.36 1x3a n LEU 66 Ca 0.06 -2.33 -0.06 0.00 -0.03 0.00 0.00 56.01 53.64 1x3a n LEU 66 Cb 0.36 -0.17 -0.07 0.00 -2.33 0.00 0.00 43.42 41.21 1x3a n LEU 66 CO 0.36 0.60 0.49 -0.69 -1.33 0.00 0.00 177.39 176.82 1x3a s VAL 67 N -1.58 0.00 -1.97 4.08 1.01 0.13 -0.63 120.40 121.43 1x3a s VAL 67 Ca 0.14 0.00 0.16 0.00 0.00 0.00 0.00 61.98 62.27 1x3a s VAL 67 Cb 0.11 -1.00 0.43 0.00 0.00 0.00 0.00 36.38 35.92 1x3a s VAL 67 CO 0.04 0.00 1.35 -0.81 0.00 0.00 0.00 175.10 175.67 1x3a n PRO 68 N 3.79 0.47 -0.17 2.72 -0.04 -1.26 -4.47 135.00 136.05 1x3a n PRO 68 Ca -0.18 0.01 0.06 0.00 -0.04 0.00 0.00 63.50 63.35 1x3a n PRO 68 Cb 0.58 -1.50 0.13 0.00 -0.04 0.00 0.00 33.50 32.66 1x3a n PRO 68 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1x3a n LYS 69 N -1.01 -0.04 0.00 0.54 0.00 -1.26 -3.17 118.16 113.22 1x3a n LYS 69 Ca 0.11 0.75 0.00 0.00 0.00 0.00 0.00 58.31 59.18 1x3a n LYS 69 Cb 0.06 -1.18 0.00 0.00 0.00 0.00 0.00 35.03 33.91 1x3a n LYS 69 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1x3a n LEU 70 N -4.64 0.00 -4.50 3.14 4.77 0.19 -5.00 117.00 110.97 1x3a n LEU 70 Ca 0.11 0.00 -0.24 0.00 -0.03 0.00 0.00 56.01 55.85 1x3a n LEU 70 Cb 0.35 -0.34 -0.09 0.00 -2.33 0.00 0.00 43.42 41.00 1x3a n LEU 70 CO -0.04 -0.48 -0.24 0.68 -1.33 0.00 0.00 177.39 175.98 1x3a s VAL 71 N -0.95 0.96 0.39 4.08 -7.23 -1.18 -4.99 120.40 111.48 1x3a s VAL 71 Ca 0.00 -2.00 -0.25 0.00 -1.81 0.00 0.00 61.98 57.92 1x3a s VAL 71 Cb 0.00 -2.57 -0.09 0.00 0.56 0.00 0.00 36.38 34.29 1x3a s VAL 71 CO 0.00 0.00 1.16 -0.54 -0.31 0.00 0.00 175.10 175.41 1x3a s LYS 72 N -3.82 4.11 0.56 4.82 1.02 -1.26 -4.06 119.74 121.11 1x3a s LYS 72 Ca 0.29 1.81 0.45 0.00 0.02 0.00 0.00 55.97 58.54 1x3a s LYS 72 Cb 0.06 -2.71 1.66 0.00 -0.52 0.00 0.00 37.83 36.32 1x3a s LYS 72 CO 0.14 -0.26 1.65 1.49 -0.92 0.00 0.00 175.35 177.46 1x3a h GLU 73 N 2.72 0.00 0.36 1.68 4.81 -1.96 0.29 114.58 122.48 1x3a h GLU 73 Ca -0.49 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 58.73 1x3a h GLU 73 Cb 1.23 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.61 1x3a h GLU 73 CO 0.63 0.00 -0.18 1.49 -0.73 0.00 0.00 179.01 180.22 1x3a h GLU 74 N 0.00 -0.47 -0.33 1.92 4.22 -1.99 -2.80 114.58 115.13 1x3a h GLU 74 Ca 0.79 0.03 0.07 0.00 0.08 0.00 0.00 59.36 60.34 1x3a h GLU 74 Cb 3.20 0.11 -0.08 0.00 0.50 0.00 0.00 28.75 32.48 1x3a h GLU 74 CO -0.01 -0.31 -0.21 0.28 -2.18 0.00 0.00 179.01 176.57 1x3a h VAL 75 N -0.94 0.41 -0.50 0.32 2.07 -1.36 -0.95 116.25 115.30 1x3a h VAL 75 Ca -0.05 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.57 1x3a h VAL 75 Cb 0.38 0.41 -0.10 0.00 -1.52 0.00 0.00 31.29 30.46 1x3a h VAL 75 CO 0.08 0.00 -0.18 0.15 0.02 0.00 0.00 177.57 177.64 1x3a h PHE 76 N -0.17 -0.43 -0.17 1.57 3.04 -1.33 0.24 116.94 119.70 1x3a h PHE 76 Ca 0.17 0.05 -0.01 0.00 3.98 0.00 0.00 57.97 62.16 1x3a h PHE 76 Cb 0.43 0.27 -0.01 0.00 2.56 0.00 0.00 35.95 39.20 1x3a h PHE 76 CO -0.41 -0.27 0.08 -1.49 -2.02 0.00 0.00 178.31 174.19 1x3a h TRP 77 N -0.07 0.22 0.02 0.41 -0.00 -1.05 -2.31 115.95 113.17 1x3a h TRP 77 Ca 0.24 0.00 -0.00 0.00 -0.00 0.00 0.00 58.89 59.13 1x3a h TRP 77 Cb 0.43 -0.07 0.00 0.00 -0.00 0.00 0.00 29.16 29.52 1x3a h TRP 77 CO -0.47 0.17 -0.01 -0.09 -0.00 0.00 0.00 178.44 178.04 1x3a h ARG 78 N 0.23 -0.02 -0.66 0.49 2.43 0.76 -2.56 114.38 115.04 1x3a h ARG 78 Ca 0.06 0.00 0.11 0.00 -0.81 0.00 0.00 59.98 59.34 1x3a h ARG 78 Cb 0.03 0.00 -0.12 0.00 -0.42 0.00 0.00 29.97 29.46 1x3a h ARG 78 CO -0.01 -0.01 -0.35 -0.91 -1.51 0.00 0.00 179.97 177.17 1x3a h ASN 79 N -0.03 -1.24 -0.32 -3.80 2.35 -1.31 0.20 115.58 111.43 1x3a h ASN 79 Ca -0.00 0.24 0.03 0.00 -0.55 0.00 0.00 56.30 56.03 1x3a h ASN 79 Cb 0.02 0.62 -0.05 0.00 0.05 0.00 0.00 38.32 38.95 1x3a h ASN 79 CO 0.00 -0.30 -0.34 0.22 -1.65 0.00 0.00 177.43 175.36 1x3a h TYR 80 N -0.14 -1.06 -0.42 1.19 3.20 -1.50 -1.07 116.97 117.16 1x3a h TYR 80 Ca 0.25 0.06 0.08 0.00 3.14 0.00 0.00 58.73 62.26 1x3a h TYR 80 Cb 0.56 0.51 -0.08 0.00 1.54 0.00 0.00 36.73 39.26 1x3a h TYR 80 CO -0.69 -0.28 -0.06 0.74 -1.64 0.00 0.00 178.16 176.23 1x3a h PHE 81 N -0.19 -0.13 -0.86 -3.82 0.04 -0.92 -1.13 116.94 109.92 1x3a h PHE 81 Ca 0.05 0.03 0.22 0.00 2.80 0.00 0.00 57.97 61.08 1x3a h PHE 81 Cb 0.34 0.12 -0.14 0.00 2.20 0.00 0.00 35.95 38.47 1x3a h PHE 81 CO -0.74 -0.14 0.15 -0.92 -0.60 0.00 0.00 178.31 176.05 1x3a h TYR 82 N 0.05 0.19 -0.24 -0.55 3.20 0.19 0.46 116.97 120.26 1x3a h TYR 82 Ca 0.21 0.05 -0.15 0.00 3.14 0.00 0.00 58.73 61.98 1x3a h TYR 82 Cb 0.31 0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.63 1x3a h TYR 82 CO -0.33 -0.25 -0.48 0.00 -1.64 0.00 0.00 178.16 175.46 1x3a h ARG 83 N 0.15 0.65 0.80 1.82 2.47 -0.08 -3.25 114.38 116.94 1x3a h ARG 83 Ca 0.52 -0.38 -0.04 0.00 -1.26 0.00 0.00 59.98 58.82 1x3a h ARG 83 Cb 1.02 0.03 0.01 0.00 -1.65 0.00 0.00 29.97 29.38 1x3a h ARG 83 CO -0.69 0.99 -0.38 0.28 0.56 0.00 0.00 179.97 180.72 1x3a h VAL 84 N 0.52 0.17 -1.00 2.04 2.07 0.82 -2.79 116.25 118.07 1x3a h VAL 84 Ca 0.03 -0.09 0.39 0.00 0.82 0.00 0.00 66.70 67.85 1x3a h VAL 84 Cb 1.02 0.19 -0.17 0.00 -1.52 0.00 0.00 31.29 30.81 1x3a h VAL 84 CO 0.10 0.01 0.54 -1.28 0.02 0.00 0.00 177.57 176.95 1x3a h SER 85 N -1.14 0.36 -0.47 0.57 0.87 -0.93 0.99 113.55 113.79 1x3a h SER 85 Ca -0.11 0.24 -0.04 0.00 -1.23 0.00 0.00 61.79 60.65 1x3a h SER 85 Cb 0.83 0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 63.01 1x3a h SER 85 CO 0.18 -0.36 0.13 -0.07 -0.53 0.00 0.00 176.83 176.19 1x3a h LEU 86 N 0.09 0.70 0.63 2.23 3.38 -1.54 0.09 115.31 120.89 1x3a h LEU 86 Ca 0.81 -0.22 -0.03 0.00 0.09 0.00 0.00 57.88 58.54 1x3a h LEU 86 Cb 2.08 -0.18 0.01 0.00 0.09 0.00 0.00 40.66 42.65 1x3a h LEU 86 CO -0.73 0.73 -0.30 0.40 0.09 0.00 0.00 178.44 178.63 1x3a h ILE 87 N 0.63 0.00 -0.96 1.22 2.04 0.12 -0.21 117.51 120.36 1x3a h ILE 87 Ca 0.15 -0.23 0.16 0.00 1.00 0.00 0.00 64.86 65.94 1x3a h ILE 87 Cb 0.29 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.28 1x3a h ILE 87 CO -0.00 0.00 0.57 0.11 0.00 0.00 0.00 178.15 178.82 1x3a h LYS 88 N -1.08 0.77 -0.49 2.37 1.57 -1.21 0.04 116.57 118.55 1x3a h LYS 88 Ca -0.09 -0.05 -0.09 0.00 -1.87 0.00 0.00 60.65 58.56 1x3a h LYS 88 Cb 0.65 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.77 1x3a h LYS 88 CO 0.14 0.51 -0.06 0.37 -0.57 0.00 0.00 179.45 179.84 1x3a h GLN 89 N 0.79 0.87 -0.90 3.15 -0.00 -0.95 -3.10 115.11 114.97 1x3a h GLN 89 Ca 0.52 -0.27 0.19 0.00 -0.00 0.00 0.00 58.65 59.09 1x3a h GLN 89 Cb 0.70 -0.08 -0.17 0.00 0.00 0.00 0.00 27.48 27.94 1x3a h GLN 89 CO -0.34 0.90 -0.16 1.03 0.00 0.00 0.00 178.83 180.26 1x3a h SER 90 N 0.79 -0.72 -0.94 -0.69 0.87 0.93 -0.27 113.55 113.51 1x3a h SER 90 Ca 0.14 0.26 0.10 0.00 -1.23 0.00 0.00 61.79 61.07 1x3a h SER 90 Cb 0.56 0.52 -0.13 0.00 -0.44 0.00 0.00 62.40 62.91 1x3a h SER 90 CO 0.03 -0.29 -0.50 0.00 -0.53 0.00 0.00 176.83 175.54 1x3a n ALA 91 N -3.36 -0.45 -2.82 6.23 0.00 -1.17 -4.20 120.51 114.74 1x3a n ALA 91 Ca 0.15 0.85 -0.35 0.00 0.00 0.00 0.00 53.44 54.09 1x3a n ALA 91 Cb 0.50 -0.22 -0.10 0.00 0.00 0.00 0.00 19.45 19.64 1x3a n ALA 91 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 1x3a s GLN 92 N -5.60 3.80 0.08 0.00 -1.52 -0.11 -5.01 119.66 111.29 1x3a s GLN 92 Ca -0.12 -0.35 -0.31 0.00 -1.95 0.00 0.00 55.36 52.64 1x3a s GLN 92 Cb 0.13 -3.14 -0.17 0.00 -0.22 0.00 0.00 33.01 29.61 1x3a s GLN 92 CO 0.61 0.36 1.64 1.25 -0.25 0.00 0.00 175.29 178.91 1x3a h LEU 93 N 6.37 -0.67 -2.92 2.90 5.85 -1.75 -3.46 115.31 121.63 1x3a h LEU 93 Ca -0.39 0.04 -0.44 0.00 0.84 0.00 0.00 57.88 57.92 1x3a h LEU 93 Cb 1.18 0.19 -0.08 0.00 0.37 0.00 0.00 40.66 42.31 1x3a h LEU 93 CO 0.67 -0.44 -0.71 0.35 -0.34 0.00 0.00 178.44 177.97 1x3a n THR 94 N -5.41 -1.27 -4.15 1.05 -2.24 -1.26 -4.91 114.28 96.09 1x3a n THR 94 Ca -0.11 -0.39 -0.22 0.00 -2.27 0.00 0.00 64.05 61.05 1x3a n THR 94 Cb 0.31 -1.14 -0.05 0.00 -2.10 0.00 0.00 70.33 67.35 1x3a n THR 94 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 1x3a s SER 95 N -3.97 5.25 0.00 3.42 0.15 -1.26 -5.03 113.70 112.25 1x3a s SER 95 Ca 0.17 -0.37 0.00 0.00 0.70 0.00 0.00 55.95 56.45 1x3a s SER 95 Cb -0.10 -1.23 0.00 0.00 -1.71 0.00 0.00 66.02 62.98 1x3a s SER 95 CO 0.71 -0.04 0.00 0.61 1.20 0.00 0.00 173.24 175.72 1x3a n GLY 96 N -1.11 -1.39 3.56 9.45 0.00 -1.26 -5.06 105.19 109.38 1x3a n GLY 96 Ca -0.07 0.64 -0.27 0.00 0.00 0.00 0.00 46.02 46.32 1x3a n GLY 96 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x3a s PRO 97 N 0.29 2.55 0.08 1.61 0.04 -1.26 -4.82 135.00 133.50 1x3a s PRO 97 Ca 0.00 -0.45 -0.27 0.00 0.04 0.00 0.00 61.00 60.32 1x3a s PRO 97 Cb 0.00 -5.10 -0.16 0.00 0.04 0.00 0.00 34.50 29.28 1x3a s PRO 97 CO 0.00 -3.48 1.69 1.03 0.04 0.00 0.00 177.00 176.28 1x3a h SER 98 N 11.01 -0.36 -2.31 6.66 0.87 -2.03 -3.41 113.55 123.98 1x3a h SER 98 Ca 0.12 0.02 -0.57 0.00 -1.23 0.00 0.00 61.79 60.12 1x3a h SER 98 Cb 0.99 0.10 0.04 0.00 -0.44 0.00 0.00 62.40 63.09 1x3a h SER 98 CO 1.21 -0.25 0.98 -0.24 -0.53 0.00 0.00 176.83 178.01 1x3a n SER 99 N -5.27 3.54 -0.47 6.23 2.88 -1.26 -5.27 113.62 114.00 1x3a n SER 99 Ca -0.10 1.02 0.06 0.00 -1.33 0.00 0.00 58.87 58.53 1x3a n SER 99 Cb 0.19 -1.46 0.05 0.00 -0.75 0.00 0.00 64.21 62.23 1x3a n SER 99 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42