#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x3a h SER 2 N 0.00 0.38 -2.16 1.61 0.02 -2.13 -3.40 113.55 107.87 1x3a h SER 2 Ca 0.00 -0.27 -0.52 0.00 -0.84 0.00 0.00 61.79 60.15 1x3a h SER 2 Cb 0.00 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 62.41 1x3a h SER 2 CO 0.00 0.56 1.37 -0.44 -1.14 0.00 0.00 176.83 177.18 1x3a s SER 3 N -5.84 5.36 -0.14 3.07 0.01 -1.26 -4.95 113.70 109.95 1x3a s SER 3 Ca -0.14 0.80 -0.23 0.00 1.31 0.00 0.00 55.95 57.69 1x3a s SER 3 Cb 0.07 -2.52 -0.03 0.00 0.21 0.00 0.00 66.02 63.75 1x3a s SER 3 CO 0.73 -2.22 0.73 -0.83 0.41 0.00 0.00 173.24 172.07 1x3a s GLY 4 N 8.03 2.28 -0.29 3.44 0.00 -1.26 -5.03 107.32 114.49 1x3a s GLY 4 Ca 0.77 -0.01 0.01 0.00 0.00 0.00 0.00 44.72 45.48 1x3a s GLY 4 CO 0.26 1.40 0.05 -0.56 0.00 0.00 0.00 173.10 174.25 1x3a s SER 5 N 1.04 4.10 0.04 1.64 0.01 -1.26 -5.11 113.70 114.16 1x3a s SER 5 Ca 0.36 -1.62 -0.09 0.00 1.31 0.00 0.00 55.95 55.91 1x3a s SER 5 Cb -0.17 -1.09 0.00 0.00 0.21 0.00 0.00 66.02 64.98 1x3a s SER 5 CO 0.14 -0.36 0.19 -0.94 0.41 0.00 0.00 173.24 172.68 1x3a s SER 6 N 1.42 0.04 0.00 2.44 1.04 -1.26 -5.15 113.70 112.23 1x3a s SER 6 Ca 0.06 -0.40 0.00 0.00 0.48 0.00 0.00 55.95 56.10 1x3a s SER 6 Cb -0.18 0.29 0.00 0.00 0.10 0.00 0.00 66.02 66.23 1x3a s SER 6 CO -0.16 -0.57 0.00 0.61 0.98 0.00 0.00 173.24 174.09 1x3a n GLY 7 N 0.61 4.45 0.09 7.32 0.00 -1.26 -5.01 105.19 111.39 1x3a n GLY 7 Ca -0.18 -0.99 -0.14 0.00 0.00 0.00 0.00 46.02 44.71 1x3a n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x3a h THR 8 N 0.00 1.46 -3.46 2.61 1.03 -2.04 -3.48 112.91 109.04 1x3a h THR 8 Ca 0.00 -1.53 -0.22 0.00 -0.01 0.00 0.00 66.41 64.65 1x3a h THR 8 Cb 0.00 2.39 -0.06 0.00 -1.07 0.00 0.00 68.15 69.41 1x3a h THR 8 CO 0.00 0.41 -0.17 0.59 -0.01 0.00 0.00 175.52 176.35 1x3a n ASN 9 N -4.66 -0.70 -1.80 0.00 3.02 -1.26 -5.03 115.26 104.84 1x3a n ASN 9 Ca -0.08 -2.25 -0.10 0.00 -0.03 0.00 0.00 54.58 52.11 1x3a n ASN 9 Cb 0.37 1.38 -0.01 0.00 -0.61 0.00 0.00 39.78 40.91 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 1x3a n ASP 10 N -1.96 5.86 -0.05 6.41 8.00 -1.26 -4.12 116.55 129.44 1x3a n ASP 10 Ca 0.02 -2.73 -0.22 0.00 0.71 0.00 0.00 54.79 52.57 1x3a n ASP 10 Cb 0.37 -1.15 -0.13 0.00 -0.02 0.00 0.00 41.12 40.19 1x3a n ASP 10 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1x3a n GLU 11 N 1.14 0.69 -0.63 -1.24 2.13 -1.26 -3.90 120.64 117.57 1x3a n GLU 11 Ca 0.21 0.31 0.49 0.00 0.66 0.00 0.00 57.16 58.83 1x3a n GLU 11 Cb 0.58 -1.68 0.78 0.00 0.27 0.00 0.00 31.44 31.40 1x3a n GLU 11 CO 0.00 0.00 0.00 0.93 -0.41 0.00 0.00 177.13 177.65 1x3a h GLU 12 N -0.22 0.01 0.16 5.31 4.39 -2.02 0.91 114.58 123.11 1x3a h GLU 12 Ca -0.45 -0.00 -0.27 0.00 0.34 0.00 0.00 59.36 58.98 1x3a h GLU 12 Cb 1.84 -0.00 0.01 0.00 -0.10 0.00 0.00 28.75 30.50 1x3a h GLU 12 CO -0.03 0.00 -1.28 0.00 -1.16 0.00 0.00 179.01 176.54 1x3a h THR 13 N 0.01 1.21 -0.70 1.13 1.03 -1.90 -3.34 112.91 110.34 1x3a h THR 13 Ca 0.91 -2.50 0.25 0.00 -0.01 0.00 0.00 66.41 65.06 1x3a h THR 13 Cb 3.45 2.93 -0.13 0.00 -1.07 0.00 0.00 68.15 73.33 1x3a h THR 13 CO -0.15 0.75 0.23 -0.38 -0.01 0.00 0.00 175.52 175.95 1x3a n ILE 14 N -3.91 -0.30 -0.04 0.00 5.41 0.31 0.23 119.36 121.07 1x3a n ILE 14 Ca -0.20 1.48 -0.15 0.00 1.00 0.00 0.00 62.75 64.88 1x3a n ILE 14 Cb 0.93 -2.29 -0.08 0.00 -0.71 0.00 0.00 39.64 37.49 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 0.52 -0.84 0.38 5.75 -1.68 -2.76 115.11 116.48 1x3a h GLN 15 Ca 0.53 -0.37 0.23 0.00 -0.15 0.00 0.00 58.65 58.89 1x3a h GLN 15 Cb 1.29 0.06 -0.04 0.00 1.07 0.00 0.00 27.48 29.86 1x3a h GLN 15 CO -0.59 0.99 0.59 1.96 -2.65 0.00 0.00 178.83 179.13 1x3a h GLN 16 N 0.14 0.08 0.03 1.69 1.08 0.28 -2.39 115.11 116.03 1x3a h GLN 16 Ca -0.01 -0.01 -0.00 0.00 -1.45 0.00 0.00 58.65 57.18 1x3a h GLN 16 Cb 1.01 -0.02 0.00 0.00 -0.05 0.00 0.00 27.48 28.43 1x3a h GLN 16 CO 0.09 0.06 -0.02 1.96 -0.95 0.00 0.00 178.83 179.97 1x3a h GLN 17 N 0.09 -0.04 -1.43 1.46 4.20 -1.25 -3.32 115.11 114.81 1x3a h GLN 17 Ca 0.41 0.00 0.45 0.00 0.06 0.00 0.00 58.65 59.57 1x3a h GLN 17 Cb 1.48 0.01 -0.10 0.00 0.30 0.00 0.00 27.48 29.17 1x3a h GLN 17 CO -0.04 -0.03 0.98 -0.89 -0.67 0.00 0.00 178.83 178.18 1x3a n ILE 18 N -4.05 -0.12 -0.03 2.54 5.41 -1.03 0.14 119.36 122.21 1x3a n ILE 18 Ca -0.01 1.46 -0.09 0.00 1.00 0.00 0.00 62.75 65.11 1x3a n ILE 18 Cb 0.02 -2.40 -0.03 0.00 -0.71 0.00 0.00 39.64 36.51 1x3a n ILE 18 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 176.55 176.48 1x3a h LEU 19 N 0.00 0.03 -0.98 1.39 3.38 -1.54 -2.44 115.31 115.15 1x3a h LEU 19 Ca 0.79 0.02 0.32 0.00 0.09 0.00 0.00 57.88 59.11 1x3a h LEU 19 Cb 2.84 0.03 -0.18 0.00 0.09 0.00 0.00 40.66 43.44 1x3a h LEU 19 CO -0.23 0.05 0.26 0.00 0.09 0.00 0.00 178.44 178.60 1x3a h ALA 20 N 1.12 1.58 -0.70 1.53 0.00 0.11 0.88 119.26 123.78 1x3a h ALA 20 Ca 0.08 0.30 0.04 0.00 0.00 0.00 0.00 54.91 55.33 1x3a h ALA 20 Cb 0.07 0.45 -0.05 0.00 0.00 0.00 0.00 17.79 18.26 1x3a h ALA 20 CO -0.10 -0.70 0.42 -0.07 0.00 0.00 0.00 179.25 178.81 1x3a h LEU 21 N 0.04 0.68 -0.74 0.00 3.38 -1.52 -1.62 115.31 115.53 1x3a h LEU 21 Ca 0.69 0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.68 1x3a h LEU 21 Cb 1.61 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 42.18 1x3a h LEU 21 CO -0.83 0.46 0.49 0.28 0.09 0.00 0.00 178.44 178.94 1x3a h SER 22 N 0.82 0.84 0.18 -0.43 0.02 0.74 -1.88 113.55 113.84 1x3a h SER 22 Ca 0.29 -0.02 -0.06 0.00 -0.84 0.00 0.00 61.79 61.16 1x3a h SER 22 Cb 0.07 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.39 1x3a h SER 22 CO -0.13 0.61 -0.23 0.00 -1.14 0.00 0.00 176.83 175.94 1x3a h ALA 23 N 1.28 1.50 -1.66 3.77 0.00 -0.83 -3.40 119.26 119.91 1x3a h ALA 23 Ca 0.27 -0.24 -0.46 0.00 0.00 0.00 0.00 54.91 54.48 1x3a h ALA 23 Cb -0.10 -0.06 0.09 0.00 0.00 0.00 0.00 17.79 17.72 1x3a h ALA 23 CO -0.06 0.36 0.16 0.34 0.00 0.00 0.00 179.25 180.04 1x3a s ASP 24 N -6.93 4.36 0.00 0.00 2.15 -0.67 -5.05 116.67 110.53 1x3a s ASP 24 Ca -0.04 -0.09 0.00 0.00 0.43 0.00 0.00 52.55 52.85 1x3a s ASP 24 Cb 0.15 -0.35 0.00 0.00 -0.30 0.00 0.00 42.92 42.42 1x3a s ASP 24 CO 0.72 -1.86 0.00 2.29 -0.17 0.00 0.00 175.17 176.15 1x3a n LYS 25 N -2.93 0.43 -0.14 4.34 -0.00 -1.26 -4.84 118.16 113.75 1x3a n LYS 25 Ca 0.13 0.00 -0.05 0.00 -0.00 0.00 0.00 58.31 58.38 1x3a n LYS 25 Cb 0.60 -0.73 0.01 0.00 -0.00 0.00 0.00 35.03 34.91 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 -0.16 -0.97 -1.58 3.08 -1.96 -0.10 114.38 112.69 1x3a h ARG 26 Ca 0.00 0.01 0.30 0.00 0.07 0.00 0.00 59.98 60.36 1x3a h ARG 26 Cb 0.46 0.04 -0.17 0.00 0.08 0.00 0.00 29.97 30.37 1x3a h ARG 26 CO 0.00 -0.11 0.20 -0.91 -1.07 0.00 0.00 179.97 178.08 1x3a h ASN 27 N -0.17 -0.18 -1.00 7.04 2.35 -1.90 1.22 115.58 122.94 1x3a h ASN 27 Ca 0.21 0.26 0.02 0.00 -0.55 0.00 0.00 56.30 56.24 1x3a h ASN 27 Cb 0.50 0.39 -0.05 0.00 0.05 0.00 0.00 38.32 39.20 1x3a h ASN 27 CO -0.56 -0.34 0.66 -0.26 -1.65 0.00 0.00 177.43 175.29 1x3a h PHE 28 N 0.05 1.25 -0.04 1.19 0.04 -1.34 -2.86 116.94 115.23 1x3a h PHE 28 Ca 0.66 0.03 -0.10 0.00 2.80 0.00 0.00 57.97 61.36 1x3a h PHE 28 Cb 1.47 -0.42 0.01 0.00 2.20 0.00 0.00 35.95 39.21 1x3a h PHE 28 CO -0.33 0.75 -0.36 -0.07 -0.60 0.00 0.00 178.31 177.71 1x3a h LEU 29 N 1.32 0.39 -9.65 1.54 3.38 0.14 -3.44 115.31 109.00 1x3a h LEU 29 Ca 0.38 -0.70 -0.58 0.00 0.09 0.00 0.00 57.88 57.08 1x3a h LEU 29 Cb -0.08 -0.12 0.12 0.00 0.09 0.00 0.00 40.66 40.67 1x3a h LEU 29 CO -0.10 1.02 0.31 -1.14 0.09 0.00 0.00 178.44 178.62 1x3a n ARG 30 N -4.40 1.69 -4.36 1.13 0.63 0.74 -5.01 116.66 107.08 1x3a n ARG 30 Ca -0.09 0.60 -0.19 0.00 -0.92 0.00 0.00 57.85 57.24 1x3a n ARG 30 Cb 0.53 -2.12 -0.14 0.00 0.45 0.00 0.00 32.46 31.19 1x3a n ARG 30 CO 0.00 0.00 0.00 0.16 -2.51 0.00 0.00 177.63 175.28 1x3a s ASP 31 N -0.51 1.41 0.93 6.15 1.47 -1.26 -4.84 116.67 120.02 1x3a s ASP 31 Ca 0.59 -0.36 -0.12 0.00 1.18 0.00 0.00 52.55 53.84 1x3a s ASP 31 Cb -0.60 -0.10 0.15 0.00 -0.34 0.00 0.00 42.92 42.03 1x3a s ASP 31 CO 0.60 0.05 1.09 -2.16 0.68 0.00 0.00 175.17 175.43 1x3a s PRO 32 N -0.84 0.97 1.24 2.11 0.04 -1.26 -5.05 135.00 132.22 1x3a s PRO 32 Ca 0.01 0.72 -0.21 0.00 0.04 0.00 0.00 61.00 61.57 1x3a s PRO 32 Cb -0.07 -1.78 0.31 0.00 0.04 0.00 0.00 34.50 33.00 1x3a s PRO 32 CO 0.01 -2.41 1.10 -0.35 0.04 0.00 0.00 177.00 175.38 1x3a n PRO 33 N -3.98 -3.17 -0.11 0.56 -0.04 -1.26 -5.03 135.00 121.97 1x3a n PRO 33 Ca 0.06 -1.76 -0.24 0.00 -0.04 0.00 0.00 63.50 61.53 1x3a n PRO 33 Cb 0.56 -1.65 -0.11 0.00 -0.04 0.00 0.00 33.50 32.26 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 -4.89 0.94 -0.33 0.55 0.00 -1.26 -4.32 120.51 111.19 1x3a n ALA 34 Ca -0.21 -0.70 0.30 0.00 0.00 0.00 0.00 53.44 52.84 1x3a n ALA 34 Cb 0.59 -0.35 0.57 0.00 0.00 0.00 0.00 19.45 20.25 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 -0.70 2.16 -4.86 0.00 0.00 -2.06 -3.39 103.07 94.22 1x3a h GLY 35 Ca -0.47 -0.17 -0.52 0.00 0.00 0.00 0.00 47.33 46.17 1x3a h GLY 35 CO -0.24 -0.70 1.07 0.54 0.00 0.00 0.00 176.54 177.20 1x3a s VAL 36 N -5.54 2.39 -0.02 4.60 0.11 -1.26 -4.85 120.40 115.82 1x3a s VAL 36 Ca -0.09 0.07 -0.04 0.00 -2.93 0.00 0.00 61.98 59.00 1x3a s VAL 36 Cb 0.33 -3.05 -0.15 0.00 -1.53 0.00 0.00 36.38 31.99 1x3a s VAL 36 CO 0.79 0.00 2.94 1.67 -3.33 0.00 0.00 175.10 177.17 1x3a n GLN 37 N 5.06 1.63 -0.15 1.54 -0.06 -1.26 -4.52 117.38 119.61 1x3a n GLN 37 Ca 0.17 -0.67 -0.04 0.00 -2.00 0.00 0.00 57.00 54.45 1x3a n GLN 37 Cb 0.37 -1.61 0.05 0.00 -4.06 0.00 0.00 30.24 24.99 1x3a n GLN 37 CO 0.00 0.00 0.00 0.35 -0.20 0.00 0.00 177.06 177.21 1x3a h PHE 38 N 2.20 0.38 -5.41 3.69 3.57 -1.89 -3.44 116.94 116.05 1x3a h PHE 38 Ca 0.13 0.02 -0.29 0.00 3.53 0.00 0.00 57.97 61.36 1x3a h PHE 38 Cb 1.28 -0.10 -0.18 0.00 2.79 0.00 0.00 35.95 39.74 1x3a h PHE 38 CO 1.16 0.17 -0.42 -1.71 -2.23 0.00 0.00 178.31 175.28 1x3a n ASN 39 N -4.94 -1.17 -4.60 0.41 5.15 -1.26 -4.76 115.26 104.09 1x3a n ASN 39 Ca 0.04 -0.42 -0.42 0.00 -0.60 0.00 0.00 54.58 53.18 1x3a n ASN 39 Cb 0.15 -1.06 0.00 0.00 -0.53 0.00 0.00 39.78 38.35 1x3a n ASN 39 CO 0.00 0.00 0.00 0.33 1.40 0.00 0.00 177.26 178.99 1x3a n PHE 40 N -2.74 1.15 -3.70 1.20 -0.00 -1.26 -4.96 117.46 107.15 1x3a n PHE 40 Ca 0.06 0.59 -0.37 0.00 -0.00 0.00 0.00 57.45 57.72 1x3a n PHE 40 Cb 0.37 -2.23 -0.12 0.00 -0.00 0.00 0.00 39.48 37.50 1x3a n PHE 40 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.76 176.25 1x3a s ASP 41 N -0.69 5.42 -0.04 -2.13 1.01 -1.26 -4.98 116.67 113.99 1x3a s ASP 41 Ca 0.62 -0.21 -0.23 0.00 0.71 0.00 0.00 52.55 53.44 1x3a s ASP 41 Cb -0.59 -1.98 -0.26 0.00 1.01 0.00 0.00 42.92 41.10 1x3a s ASP 41 CO 0.58 -0.06 0.99 0.15 0.21 0.00 0.00 175.17 177.03 1x3a h PHE 42 N 8.29 0.39 -0.15 4.23 3.57 -1.93 -1.89 116.94 129.46 1x3a h PHE 42 Ca -0.37 -0.24 -0.01 0.00 3.53 0.00 0.00 57.97 60.89 1x3a h PHE 42 Cb 1.17 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.87 1x3a h PHE 42 CO 0.69 1.09 0.07 0.38 -2.23 0.00 0.00 178.31 178.30 1x3a h ASP 43 N -0.42 0.18 0.06 0.41 2.03 -1.97 2.06 116.42 118.78 1x3a h ASP 43 Ca -0.07 -0.01 -0.10 0.00 -0.73 0.00 0.00 57.03 56.12 1x3a h ASP 43 Cb 1.24 -0.04 0.01 0.00 -0.83 0.00 0.00 39.33 39.71 1x3a h ASP 43 CO 0.09 0.16 -0.43 1.56 -1.03 0.00 0.00 179.24 179.58 1x3a h GLN 44 N 0.20 0.18 -0.53 4.15 4.20 -1.98 -3.30 115.11 118.03 1x3a h GLN 44 Ca 0.05 -0.28 0.00 0.00 0.06 0.00 0.00 58.65 58.48 1x3a h GLN 44 Cb 0.03 0.10 0.00 0.00 0.30 0.00 0.00 27.48 27.91 1x3a h GLN 44 CO -0.01 1.10 0.00 -1.33 -0.67 0.00 0.00 178.83 177.93 1x3a n MET 45 N -4.36 2.33 0.20 1.46 2.81 -0.71 -4.32 117.12 114.53 1x3a n MET 45 Ca -0.12 -1.84 -0.11 0.00 -1.81 0.00 0.00 57.70 53.82 1x3a n MET 45 Cb 0.65 -1.46 -0.06 0.00 -0.71 0.00 0.00 33.22 31.64 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 2.91 -0.53 -0.28 2.03 3.20 0.33 -2.94 116.97 121.68 1x3a h TYR 46 Ca 0.00 -0.01 -0.12 0.00 3.14 0.00 0.00 58.73 61.74 1x3a h TYR 46 Cb 0.76 0.17 -0.00 0.00 1.54 0.00 0.00 36.73 39.20 1x3a h TYR 46 CO 0.38 -0.23 -0.28 -1.00 -1.64 0.00 0.00 178.16 175.39 1x3a h PRO 47 N -1.04 0.69 -0.71 1.82 0.13 -1.77 -3.09 132.00 128.03 1x3a h PRO 47 Ca -0.06 -0.36 0.15 0.00 -0.87 0.00 0.00 66.00 64.86 1x3a h PRO 47 Cb 0.53 0.01 -0.04 0.00 0.13 0.00 0.00 31.00 31.63 1x3a h PRO 47 CO 0.10 0.97 0.48 0.28 -0.23 0.00 0.00 178.00 179.60 1x3a h VAL 48 N 0.43 0.78 -0.30 1.56 2.07 -1.75 -1.19 116.25 117.84 1x3a h VAL 48 Ca 0.05 -0.11 -0.04 0.00 0.82 0.00 0.00 66.70 67.42 1x3a h VAL 48 Cb 0.85 0.44 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1x3a h VAL 48 CO 0.07 0.06 0.02 0.00 0.02 0.00 0.00 177.57 177.74 1x3a h ALA 49 N 1.66 0.39 -1.06 1.67 0.00 -1.43 -2.95 119.26 117.55 1x3a h ALA 49 Ca 0.34 -0.21 0.36 0.00 0.00 0.00 0.00 54.91 55.40 1x3a h ALA 49 Cb 0.90 -0.11 -0.15 0.00 0.00 0.00 0.00 17.79 18.43 1x3a h ALA 49 CO -0.09 0.11 0.62 -0.07 0.00 0.00 0.00 179.25 179.82 1x3a h LEU 50 N 0.31 0.42 -1.05 0.00 3.38 -1.24 1.27 115.31 118.41 1x3a h LEU 50 Ca 0.09 0.19 -0.07 0.00 0.09 0.00 0.00 57.88 58.18 1x3a h LEU 50 Cb 0.39 0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.28 1x3a h LEU 50 CO 0.01 -0.20 -0.10 0.58 0.09 0.00 0.00 178.44 178.82 1x3a h VAL 51 N 0.21 1.23 0.00 1.22 2.07 -1.56 -2.40 116.25 117.03 1x3a h VAL 51 Ca 0.77 -1.02 -0.08 0.00 0.82 0.00 0.00 66.70 67.20 1x3a h VAL 51 Cb 1.96 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 32.80 1x3a h VAL 51 CO -0.59 0.34 -0.36 0.24 0.02 0.00 0.00 177.57 177.21 1x3a h MET 52 N 0.53 0.00 0.17 1.57 2.86 0.15 -3.21 114.93 117.00 1x3a h MET 52 Ca 0.10 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.73 1x3a h MET 52 Cb 0.49 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.15 1x3a h MET 52 CO 0.03 0.36 -0.08 -0.07 1.06 0.00 0.00 176.91 178.21 1x3a h LEU 53 N 0.00 -0.19 -0.29 1.22 3.38 -0.80 -2.15 115.31 116.49 1x3a h LEU 53 Ca -0.00 -0.09 0.04 0.00 0.09 0.00 0.00 57.88 57.91 1x3a h LEU 53 Cb 0.85 0.05 -0.06 0.00 0.09 0.00 0.00 40.66 41.59 1x3a h LEU 53 CO 0.05 -0.03 -0.43 1.56 0.09 0.00 0.00 178.44 179.68 1x3a h GLN 54 N -0.34 -0.31 0.07 1.13 1.08 -1.55 -2.56 115.11 112.63 1x3a h GLN 54 Ca -0.02 0.02 0.02 0.00 -1.45 0.00 0.00 58.65 57.21 1x3a h GLN 54 Cb 0.27 0.07 -0.05 0.00 -0.05 0.00 0.00 27.48 27.72 1x3a h GLN 54 CO 0.04 -0.21 -0.53 0.93 -0.95 0.00 0.00 178.83 178.11 1x3a h GLU 55 N -0.32 -0.69 -5.60 1.46 4.39 -1.65 -3.34 114.58 108.83 1x3a h GLU 55 Ca 0.05 0.05 -0.62 0.00 0.34 0.00 0.00 59.36 59.18 1x3a h GLU 55 Cb 0.47 0.16 -0.13 0.00 -0.10 0.00 0.00 28.75 29.14 1x3a h GLU 55 CO -0.44 -0.46 0.59 -0.51 -1.16 0.00 0.00 179.01 177.03 1x3a s ASP 56 N -4.67 6.20 0.31 1.42 1.11 -0.81 -4.88 116.67 115.36 1x3a s ASP 56 Ca -0.16 -0.81 0.06 0.00 0.18 0.00 0.00 52.55 51.82 1x3a s ASP 56 Cb 0.06 -2.43 0.50 0.00 1.07 0.00 0.00 42.92 42.11 1x3a s ASP 56 CO 0.60 -1.43 1.73 1.05 1.18 0.00 0.00 175.17 178.30 1x3a h GLU 57 N 9.56 0.27 0.00 8.23 9.09 -1.69 -2.32 114.58 137.72 1x3a h GLU 57 Ca -0.28 -0.11 0.00 0.00 0.05 0.00 0.00 59.36 59.01 1x3a h GLU 57 Cb 1.07 -0.01 0.00 0.00 -1.65 0.00 0.00 28.75 28.16 1x3a h GLU 57 CO 1.17 0.59 0.00 -0.07 0.05 0.00 0.00 179.01 180.75 1x3a h LEU 58 N 0.23 0.00 0.17 3.06 4.07 -1.88 -1.58 115.31 119.39 1x3a h LEU 58 Ca 0.03 0.00 -0.31 0.00 0.08 0.00 0.00 57.88 57.68 1x3a h LEU 58 Cb 0.73 0.00 0.01 0.00 1.08 0.00 0.00 40.66 42.49 1x3a h LEU 58 CO 0.06 0.00 -1.44 0.25 -1.08 0.00 0.00 178.44 176.22 1x3a h LEU 59 N 0.00 0.57 0.00 1.67 5.85 -1.63 -2.92 115.31 118.85 1x3a h LEU 59 Ca 0.00 -0.67 -0.01 0.00 0.84 0.00 0.00 57.88 58.04 1x3a h LEU 59 Cb 0.45 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 41.29 1x3a h LEU 59 CO 0.00 1.54 -0.06 0.77 -0.34 0.00 0.00 178.44 180.35 1x3a h SER 60 N 0.10 0.00 -0.89 1.25 4.64 -1.46 -2.14 113.55 115.05 1x3a h SER 60 Ca -0.22 -0.74 0.09 0.00 -0.47 0.00 0.00 61.79 60.44 1x3a h SER 60 Cb 2.06 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 64.08 1x3a h SER 60 CO 0.21 0.90 0.55 0.07 -0.87 0.00 0.00 176.83 177.69 1x3a h LYS 61 N -1.00 0.91 0.41 4.77 2.10 -1.47 -2.44 116.57 119.85 1x3a h LYS 61 Ca -0.01 -0.05 -0.02 0.00 -2.00 0.00 0.00 60.65 58.56 1x3a h LYS 61 Cb 0.78 -0.20 0.00 0.00 -0.90 0.00 0.00 32.23 31.91 1x3a h LYS 61 CO -0.01 0.60 -0.20 0.52 -2.00 0.00 0.00 179.45 178.36 1x3a h MET 62 N 0.94 -0.54 -0.84 0.07 2.86 -1.64 -2.75 114.93 113.02 1x3a h MET 62 Ca 0.42 0.04 0.09 0.00 -2.06 0.00 0.00 59.70 58.18 1x3a h MET 62 Cb 0.31 0.12 -0.11 0.00 0.06 0.00 0.00 31.60 31.98 1x3a h MET 62 CO -0.22 -0.31 -0.45 -2.13 1.06 0.00 0.00 176.91 174.86 1x3a n ARG 63 N -5.15 -0.32 -0.11 1.72 0.63 -0.80 0.17 116.66 112.79 1x3a n ARG 63 Ca -0.08 1.28 -0.06 0.00 -0.92 0.00 0.00 57.85 58.07 1x3a n ARG 63 Cb 0.24 -1.88 0.02 0.00 0.45 0.00 0.00 32.46 31.30 1x3a n ARG 63 CO 0.00 0.00 0.00 0.35 -2.51 0.00 0.00 177.63 175.47 1x3a h PHE 64 N 0.00 0.23 0.00 -0.14 3.57 -1.55 1.85 116.94 120.90 1x3a h PHE 64 Ca 0.18 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.70 1x3a h PHE 64 Cb 0.39 -0.05 0.00 0.00 2.79 0.00 0.00 35.95 39.08 1x3a h PHE 64 CO -0.83 0.09 0.00 0.00 -2.23 0.00 0.00 178.31 175.34 1x3a n ALA 65 N -2.36 1.68 -0.09 2.41 0.00 0.19 -2.24 120.51 120.10 1x3a n ALA 65 Ca 0.02 0.06 0.01 0.00 0.00 0.00 0.00 53.44 53.53 1x3a n ALA 65 Cb 0.14 -1.36 0.03 0.00 0.00 0.00 0.00 19.45 18.26 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 -2.11 2.15 -3.64 0.00 4.77 0.46 -4.67 117.00 113.97 1x3a n LEU 66 Ca 0.02 -2.07 -0.07 0.00 -0.03 0.00 0.00 56.01 53.87 1x3a n LEU 66 Cb 0.22 -0.06 -0.07 0.00 -2.33 0.00 0.00 43.42 41.19 1x3a n LEU 66 CO 0.19 0.54 0.44 -0.69 -1.33 0.00 0.00 177.39 176.54 1x3a s VAL 67 N -1.12 0.00 -2.00 4.08 1.01 0.61 -0.37 120.40 122.61 1x3a s VAL 67 Ca 0.05 0.00 0.15 0.00 0.00 0.00 0.00 61.98 62.18 1x3a s VAL 67 Cb 0.03 -1.00 0.43 0.00 0.00 0.00 0.00 36.38 35.85 1x3a s VAL 67 CO 0.02 0.00 1.32 -0.81 0.00 0.00 0.00 175.10 175.64 1x3a n PRO 68 N 3.93 0.49 -0.14 2.72 -0.04 -1.26 -4.20 135.00 136.50 1x3a n PRO 68 Ca -0.19 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.24 1x3a n PRO 68 Cb 0.58 -1.49 -0.03 0.00 -0.04 0.00 0.00 33.50 32.52 1x3a n PRO 68 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1x3a n LYS 69 N -0.99 -0.15 -0.02 0.54 4.76 -1.25 -2.97 118.16 118.08 1x3a n LYS 69 Ca 0.11 0.60 -0.01 0.00 -2.87 0.00 0.00 58.31 56.14 1x3a n LYS 69 Cb 0.05 -0.89 -0.00 0.00 -1.84 0.00 0.00 35.03 32.35 1x3a n LYS 69 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1x3a h LEU 70 N 0.00 0.00 -9.00 -0.35 3.38 -0.98 -3.49 115.31 104.86 1x3a h LEU 70 Ca 0.05 0.00 -0.41 0.00 0.09 0.00 0.00 57.88 57.61 1x3a h LEU 70 Cb 0.14 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 40.75 1x3a h LEU 70 CO -0.31 0.26 -0.57 0.68 0.09 0.00 0.00 178.44 178.58 1x3a s VAL 71 N -1.41 0.47 0.27 1.22 -7.23 -1.14 -4.99 120.40 107.59 1x3a s VAL 71 Ca -0.05 -2.00 -0.29 0.00 -1.81 0.00 0.00 61.98 57.83 1x3a s VAL 71 Cb 0.01 -2.55 -0.09 0.00 0.56 0.00 0.00 36.38 34.30 1x3a s VAL 71 CO 0.07 0.00 1.18 -1.59 -0.31 0.00 0.00 175.10 174.45 1x3a s LYS 72 N -3.88 4.53 0.31 4.82 0.00 -1.26 -4.05 119.74 120.20 1x3a s LYS 72 Ca 0.35 1.94 0.07 0.00 0.00 0.00 0.00 55.97 58.34 1x3a s LYS 72 Cb 0.06 -3.16 0.88 0.00 0.00 0.00 0.00 37.83 35.61 1x3a s LYS 72 CO 0.16 0.03 1.63 1.49 0.00 0.00 0.00 175.35 178.66 1x3a h GLU 73 N 4.00 0.17 -0.39 1.78 4.81 -1.95 0.13 114.58 123.13 1x3a h GLU 73 Ca -0.47 -0.01 0.08 0.00 -0.13 0.00 0.00 59.36 58.83 1x3a h GLU 73 Cb 1.22 -0.04 -0.09 0.00 0.63 0.00 0.00 28.75 30.47 1x3a h GLU 73 CO 0.68 0.11 -0.31 1.49 -0.73 0.00 0.00 179.01 180.25 1x3a h GLU 74 N 0.17 -0.23 0.42 1.92 4.81 -2.00 -1.08 114.58 118.60 1x3a h GLU 74 Ca 0.64 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.86 1x3a h GLU 74 Cb 1.40 0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.84 1x3a h GLU 74 CO -0.70 -0.16 -0.20 0.28 -0.73 0.00 0.00 179.01 177.50 1x3a h VAL 75 N -0.24 0.00 -0.78 0.32 2.07 -1.19 -2.91 116.25 113.52 1x3a h VAL 75 Ca 0.17 -0.50 0.32 0.00 0.82 0.00 0.00 66.70 67.51 1x3a h VAL 75 Cb 0.53 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 30.17 1x3a h VAL 75 CO -0.53 0.00 0.44 0.33 0.02 0.00 0.00 177.57 177.83 1x3a n PHE 76 N -4.91 0.80 -0.04 1.57 -0.00 -0.19 0.23 117.46 114.93 1x3a n PHE 76 Ca -0.07 0.81 -0.14 0.00 -0.00 0.00 0.00 57.45 58.05 1x3a n PHE 76 Cb 0.22 -1.23 -0.08 0.00 -0.00 0.00 0.00 39.48 38.39 1x3a n PHE 76 CO 0.00 0.00 0.00 -1.49 -0.00 0.00 0.00 176.76 175.27 1x3a h TRP 77 N 0.00 0.48 -0.46 -5.13 -0.00 -1.22 -2.51 115.95 107.12 1x3a h TRP 77 Ca 0.63 -0.19 0.08 0.00 -0.00 0.00 0.00 58.89 59.41 1x3a h TRP 77 Cb 1.73 -0.08 -0.07 0.00 -0.00 0.00 0.00 29.16 30.73 1x3a h TRP 77 CO -0.01 0.90 0.04 -0.09 -0.00 0.00 0.00 178.44 179.28 1x3a h ARG 78 N -0.07 0.15 0.75 0.49 1.12 0.31 -2.02 114.38 115.12 1x3a h ARG 78 Ca -0.01 -0.01 -0.04 0.00 -1.11 0.00 0.00 59.98 58.82 1x3a h ARG 78 Cb 0.89 -0.03 0.01 0.00 -0.01 0.00 0.00 29.97 30.83 1x3a h ARG 78 CO 0.06 0.10 -0.36 -0.91 -3.11 0.00 0.00 179.97 175.75 1x3a h ASN 79 N 0.16 -0.85 -0.87 -3.80 2.35 -1.35 -2.03 115.58 109.18 1x3a h ASN 79 Ca 0.23 0.03 0.12 0.00 -0.55 0.00 0.00 56.30 56.13 1x3a h ASN 79 Cb 0.33 0.22 -0.13 0.00 0.05 0.00 0.00 38.32 38.78 1x3a h ASN 79 CO -0.35 -0.54 -0.38 0.00 -1.65 0.00 0.00 177.43 174.51 1x3a n TYR 80 N -5.06 -0.06 -0.00 1.19 9.36 -0.95 0.31 117.16 121.96 1x3a n TYR 80 Ca -0.12 1.08 -0.10 0.00 3.32 0.00 0.00 57.90 62.08 1x3a n TYR 80 Cb 0.40 -0.77 -0.05 0.00 -0.63 0.00 0.00 39.34 38.29 1x3a n TYR 80 CO 0.00 0.00 0.00 0.74 0.22 0.00 0.00 176.86 177.82 1x3a h PHE 81 N 0.00 -0.08 -0.74 2.98 0.04 -1.37 -2.87 116.94 114.90 1x3a h PHE 81 Ca 0.27 0.01 0.09 0.00 2.80 0.00 0.00 57.97 61.14 1x3a h PHE 81 Cb 0.49 0.05 -0.10 0.00 2.20 0.00 0.00 35.95 38.59 1x3a h PHE 81 CO -0.79 -0.06 -0.36 0.98 -0.60 0.00 0.00 178.31 177.47 1x3a n TYR 82 N -5.16 -0.16 -0.10 -0.55 9.36 0.15 0.11 117.16 120.80 1x3a n TYR 82 Ca -0.04 0.91 -0.09 0.00 3.32 0.00 0.00 57.90 62.00 1x3a n TYR 82 Cb 0.09 -0.66 -0.01 0.00 -0.63 0.00 0.00 39.34 38.13 1x3a n TYR 82 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1x3a h ARG 83 N 0.00 0.45 0.08 2.98 -0.00 -1.33 -3.00 114.38 113.57 1x3a h ARG 83 Ca 0.18 -0.03 0.01 0.00 -0.50 0.00 0.00 59.98 59.64 1x3a h ARG 83 Cb 0.37 -0.10 -0.04 0.00 0.00 0.00 0.00 29.97 30.20 1x3a h ARG 83 CO -0.71 0.32 -0.41 0.28 0.00 0.00 0.00 179.97 179.45 1x3a h VAL 84 N 0.45 0.00 -1.00 2.04 2.07 0.93 -0.58 116.25 120.17 1x3a h VAL 84 Ca 0.12 0.00 0.36 0.00 0.82 0.00 0.00 66.70 68.01 1x3a h VAL 84 Cb -0.03 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 29.58 1x3a h VAL 84 CO -0.03 0.00 0.56 0.77 0.02 0.00 0.00 177.57 178.89 1x3a h SER 85 N -0.57 0.43 -0.35 0.57 4.64 -0.93 0.77 113.55 118.12 1x3a h SER 85 Ca -0.00 0.22 -0.08 0.00 -0.47 0.00 0.00 61.79 61.46 1x3a h SER 85 Cb 0.58 0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 62.85 1x3a h SER 85 CO -0.23 -0.26 -0.10 -0.07 -0.87 0.00 0.00 176.83 175.30 1x3a h LEU 86 N 0.19 0.69 -0.03 5.97 3.38 -1.09 -1.65 115.31 122.76 1x3a h LEU 86 Ca 0.78 -0.37 -0.01 0.00 0.09 0.00 0.00 57.88 58.38 1x3a h LEU 86 Cb 1.92 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 42.48 1x3a h LEU 86 CO -0.67 0.90 0.00 0.40 0.09 0.00 0.00 178.44 179.16 1x3a h ILE 87 N 0.47 1.24 0.06 1.22 2.04 0.19 0.77 117.51 123.49 1x3a h ILE 87 Ca 0.09 -0.73 0.02 0.00 1.00 0.00 0.00 64.86 65.23 1x3a h ILE 87 Cb 0.61 1.67 -0.03 0.00 -0.74 0.00 0.00 36.82 38.33 1x3a h ILE 87 CO 0.04 0.20 -0.17 0.11 0.00 0.00 0.00 178.15 178.32 1x3a h LYS 88 N -0.23 -0.30 0.54 2.37 1.57 -0.64 -0.71 116.57 119.17 1x3a h LYS 88 Ca 0.01 0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.78 1x3a h LYS 88 Cb 0.32 0.07 0.01 0.00 0.08 0.00 0.00 32.23 32.70 1x3a h LYS 88 CO 0.00 -0.20 -0.26 0.37 -0.57 0.00 0.00 179.45 178.79 1x3a h GLN 89 N -0.31 -0.70 -0.37 3.15 4.15 -1.32 -3.22 115.11 116.48 1x3a h GLN 89 Ca 0.04 0.05 0.05 0.00 0.77 0.00 0.00 58.65 59.55 1x3a h GLN 89 Cb 0.35 0.16 -0.08 0.00 0.21 0.00 0.00 27.48 28.13 1x3a h GLN 89 CO -0.12 -0.43 -0.52 1.03 -1.93 0.00 0.00 178.83 176.86 1x3a h SER 90 N -0.82 -1.74 -5.80 -0.69 0.87 -0.75 -3.44 113.55 101.18 1x3a h SER 90 Ca -0.07 0.23 -0.31 0.00 -1.23 0.00 0.00 61.79 60.41 1x3a h SER 90 Cb 0.59 0.71 -0.15 0.00 -0.44 0.00 0.00 62.40 63.12 1x3a h SER 90 CO 0.12 -0.38 -0.45 0.00 -0.53 0.00 0.00 176.83 175.60 1x3a n ALA 91 N -3.05 -1.08 -3.48 6.23 0.00 -0.28 -4.87 120.51 113.98 1x3a n ALA 91 Ca -0.03 -0.05 -0.16 0.00 0.00 0.00 0.00 53.44 53.20 1x3a n ALA 91 Cb 0.32 -1.74 -0.07 0.00 0.00 0.00 0.00 19.45 17.96 1x3a n ALA 91 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.50 176.36 1x3a s GLN 92 N -5.99 0.92 -1.20 0.00 0.74 -1.26 -4.96 119.66 107.91 1x3a s GLN 92 Ca 0.37 0.33 -0.01 0.00 0.05 0.00 0.00 55.36 56.11 1x3a s GLN 92 Cb -0.21 0.43 -0.00 0.00 1.10 0.00 0.00 33.01 34.32 1x3a s GLN 92 CO 0.46 -0.25 0.97 -0.11 -0.55 0.00 0.00 175.29 175.81 1x3a n LEU 93 N 1.42 -4.07 -4.88 3.68 0.00 -1.26 -4.99 117.00 106.89 1x3a n LEU 93 Ca -0.18 -0.65 -0.30 0.00 0.00 0.00 0.00 56.01 54.89 1x3a n LEU 93 Cb 0.56 -3.09 0.02 0.00 0.00 0.00 0.00 43.42 40.92 1x3a n LEU 93 CO 0.19 0.36 0.68 0.28 0.00 0.00 0.00 177.39 178.90 1x3a s THR 94 N -3.39 4.20 -0.09 1.96 -1.32 -1.26 -5.07 115.64 110.67 1x3a s THR 94 Ca 0.03 0.56 -0.06 0.00 -1.21 0.00 0.00 61.69 61.02 1x3a s THR 94 Cb -0.00 -3.69 -0.04 0.00 -1.51 0.00 0.00 72.50 67.26 1x3a s THR 94 CO 0.74 -0.86 0.14 -0.44 -2.21 0.00 0.00 174.62 171.99 1x3a s SER 95 N -4.25 6.32 0.00 8.08 0.01 -1.26 -5.02 113.70 117.58 1x3a s SER 95 Ca 0.55 0.42 0.00 0.00 1.31 0.00 0.00 55.95 58.23 1x3a s SER 95 Cb -0.11 -2.02 0.00 0.00 0.21 0.00 0.00 66.02 64.10 1x3a s SER 95 CO 0.51 0.37 0.00 0.61 0.41 0.00 0.00 173.24 175.14 1x3a n GLY 96 N 1.75 3.55 0.27 3.44 0.00 -1.26 -4.88 105.19 108.06 1x3a n GLY 96 Ca -0.18 -1.74 0.15 0.00 0.00 0.00 0.00 46.02 44.26 1x3a n GLY 96 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x3a h PRO 97 N 0.00 0.00 -6.22 1.61 0.13 -2.07 -3.45 132.00 121.99 1x3a h PRO 97 Ca 0.00 0.00 -0.37 0.00 -0.87 0.00 0.00 66.00 64.76 1x3a h PRO 97 Cb 0.00 0.00 0.20 0.00 0.13 0.00 0.00 31.00 31.33 1x3a h PRO 97 CO 0.00 0.06 -1.22 0.43 -0.23 0.00 0.00 178.00 177.04 1x3a n SER 98 N -3.20 -2.68 -3.90 1.44 7.64 -1.26 -5.04 113.62 106.62 1x3a n SER 98 Ca 0.00 -0.16 -0.09 0.00 1.01 0.00 0.00 58.87 59.63 1x3a n SER 98 Cb 0.32 -0.76 -0.07 0.00 -1.01 0.00 0.00 64.21 62.69 1x3a n SER 98 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1x3a s SER 99 N -1.61 0.13 0.00 6.43 0.01 -1.26 -5.11 113.70 112.29 1x3a s SER 99 Ca 0.42 -0.73 0.00 0.00 1.31 0.00 0.00 55.95 56.95 1x3a s SER 99 Cb -0.04 0.35 0.00 0.00 0.21 0.00 0.00 66.02 66.54 1x3a s SER 99 CO 0.53 -0.75 0.00 0.61 0.41 0.00 0.00 173.24 174.04