#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 0.67 -0.18 1.61 0.01 -1.26 -5.00 113.70 109.55 1x3a s SER 2 Ca 0.00 1.04 -0.16 0.00 1.31 0.00 0.00 55.95 58.14 1x3a s SER 2 Cb 0.00 -1.57 -0.21 0.00 0.21 0.00 0.00 66.02 64.45 1x3a s SER 2 CO 0.00 -4.32 0.25 -1.54 0.41 0.00 0.00 173.24 168.04 1x3a n SER 3 N -4.95 1.96 0.00 2.44 3.41 -1.26 -5.01 113.62 110.21 1x3a n SER 3 Ca 0.08 0.34 0.00 0.00 -0.26 0.00 0.00 58.87 59.04 1x3a n SER 3 Cb 0.58 -0.93 0.00 0.00 -0.26 0.00 0.00 64.21 63.60 1x3a n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x3a n GLY 4 N 1.63 1.67 3.08 5.00 0.00 -1.26 -4.42 105.19 110.88 1x3a n GLY 4 Ca -0.33 -0.31 -0.31 0.00 0.00 0.00 0.00 46.02 45.07 1x3a n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1x3a s SER 5 N -4.00 2.86 -0.21 1.61 0.15 -1.26 -5.10 113.70 107.75 1x3a s SER 5 Ca 0.00 -0.55 -0.08 0.00 0.70 0.00 0.00 55.95 56.02 1x3a s SER 5 Cb 0.00 -1.31 0.09 0.00 -1.71 0.00 0.00 66.02 63.09 1x3a s SER 5 CO 0.00 -0.01 0.45 -0.55 1.20 0.00 0.00 173.24 174.34 1x3a s SER 6 N 1.24 -0.41 -0.63 5.45 0.15 -1.26 -5.11 113.70 113.14 1x3a s SER 6 Ca 0.01 1.06 -0.03 0.00 0.70 0.00 0.00 55.95 57.69 1x3a s SER 6 Cb -0.14 1.39 0.16 0.00 -1.71 0.00 0.00 66.02 65.73 1x3a s SER 6 CO -0.09 -0.23 0.45 -0.83 1.20 0.00 0.00 173.24 173.75 1x3a s GLY 7 N 2.48 2.50 0.02 9.45 0.00 -1.26 -5.05 107.32 115.45 1x3a s GLY 7 Ca -0.03 -3.24 0.03 0.00 0.00 0.00 0.00 44.72 41.47 1x3a s GLY 7 CO -0.14 1.11 -0.08 -1.59 0.00 0.00 0.00 173.10 172.40 1x3a s THR 8 N -0.02 0.64 1.16 0.90 2.01 -1.26 -5.15 115.64 113.92 1x3a s THR 8 Ca 0.17 -0.65 -0.14 0.00 0.31 0.00 0.00 61.69 61.38 1x3a s THR 8 Cb -0.20 -0.60 0.27 0.00 0.01 0.00 0.00 72.50 71.99 1x3a s THR 8 CO -0.04 -0.03 1.04 0.20 -0.69 0.00 0.00 174.62 175.10 1x3a s ASN 9 N -0.75 1.11 -0.99 3.53 0.01 -1.26 -4.93 114.94 111.66 1x3a s ASN 9 Ca -0.01 1.29 -0.01 0.00 -0.71 0.00 0.00 52.86 53.42 1x3a s ASN 9 Cb -0.06 -2.00 0.33 0.00 0.41 0.00 0.00 41.25 39.93 1x3a s ASN 9 CO 0.00 -4.09 1.85 0.47 -1.51 0.00 0.00 177.10 173.83 1x3a n ASP 10 N -4.82 7.35 -0.79 -1.22 8.00 -1.26 -4.66 116.55 119.15 1x3a n ASP 10 Ca 0.04 -3.72 0.05 0.00 0.71 0.00 0.00 54.79 51.88 1x3a n ASP 10 Cb 0.56 -1.14 0.17 0.00 -0.02 0.00 0.00 41.12 40.69 1x3a n ASP 10 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1x3a n GLU 11 N -0.15 2.09 -0.04 -1.24 0.28 -1.26 -3.81 120.64 116.50 1x3a n GLU 11 Ca 0.48 -1.37 -0.12 0.00 -0.16 0.00 0.00 57.16 56.00 1x3a n GLU 11 Cb 0.26 -1.42 -0.14 0.00 1.43 0.00 0.00 31.44 31.57 1x3a n GLU 11 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 1x3a n GLU 12 N 0.51 0.67 -0.03 3.44 2.13 -1.26 -4.41 120.64 121.69 1x3a n GLU 12 Ca 0.13 0.22 -0.16 0.00 0.66 0.00 0.00 57.16 58.01 1x3a n GLU 12 Cb 0.40 -1.71 -0.12 0.00 0.27 0.00 0.00 31.44 30.28 1x3a n GLU 12 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1x3a h THR 13 N 0.01 1.62 -0.74 6.31 1.03 -1.97 -3.28 112.91 115.89 1x3a h THR 13 Ca -0.38 -2.16 0.12 0.00 -0.01 0.00 0.00 66.41 63.98 1x3a h THR 13 Cb 2.06 3.03 -0.12 0.00 -1.07 0.00 0.00 68.15 72.05 1x3a h THR 13 CO 0.06 0.58 -0.27 -0.38 -0.01 0.00 0.00 175.52 175.50 1x3a n ILE 14 N -4.48 -0.38 -0.23 0.00 -0.00 -1.26 0.24 119.36 113.24 1x3a n ILE 14 Ca -0.11 1.73 -0.04 0.00 -0.00 0.00 0.00 62.75 64.34 1x3a n ILE 14 Cb 0.54 -2.31 0.13 0.00 -0.00 0.00 0.00 39.64 38.01 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 1.06 -0.53 0.38 5.75 -1.77 -1.54 115.11 118.45 1x3a h GLN 15 Ca 0.27 -0.17 -0.02 0.00 -0.15 0.00 0.00 58.65 58.58 1x3a h GLN 15 Cb 0.46 -0.18 -0.02 0.00 1.07 0.00 0.00 27.48 28.80 1x3a h GLN 15 CO -0.74 0.85 0.25 1.96 -2.65 0.00 0.00 178.83 178.51 1x3a h GLN 16 N 1.04 0.77 0.60 1.69 1.08 0.30 -2.27 115.11 118.32 1x3a h GLN 16 Ca 0.24 -0.11 -0.03 0.00 -1.45 0.00 0.00 58.65 57.30 1x3a h GLN 16 Cb 0.18 -0.14 0.01 0.00 -0.05 0.00 0.00 27.48 27.48 1x3a h GLN 16 CO -0.02 0.64 -0.29 1.96 -0.95 0.00 0.00 178.83 180.17 1x3a h GLN 17 N 0.72 -0.77 -0.80 1.46 4.20 -0.39 -3.16 115.11 116.36 1x3a h GLN 17 Ca 0.18 0.05 0.17 0.00 0.06 0.00 0.00 58.65 59.12 1x3a h GLN 17 Cb 0.12 0.18 -0.15 0.00 0.30 0.00 0.00 27.48 27.93 1x3a h GLN 17 CO -0.02 -0.46 -0.11 0.82 -0.67 0.00 0.00 178.83 178.38 1x3a h ILE 18 N -1.07 0.24 -1.01 2.54 2.04 -1.29 0.54 117.51 119.49 1x3a h ILE 18 Ca -0.08 -0.01 0.24 0.00 1.00 0.00 0.00 64.86 66.01 1x3a h ILE 18 Cb 0.67 0.20 -0.10 0.00 -0.74 0.00 0.00 36.82 36.85 1x3a h ILE 18 CO 0.13 0.01 0.64 -0.07 0.00 0.00 0.00 178.15 178.86 1x3a h LEU 19 N 0.03 0.56 -0.17 1.44 3.38 -1.40 -0.11 115.31 119.06 1x3a h LEU 19 Ca 0.41 0.10 0.02 0.00 0.09 0.00 0.00 57.88 58.50 1x3a h LEU 19 Cb 0.69 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.42 1x3a h LEU 19 CO -0.77 0.13 0.04 0.00 0.09 0.00 0.00 178.44 177.92 1x3a h ALA 20 N 1.65 0.17 -0.83 1.53 0.00 0.12 -2.64 119.26 119.26 1x3a h ALA 20 Ca 0.59 0.03 0.19 0.00 0.00 0.00 0.00 54.91 55.73 1x3a h ALA 20 Cb 1.30 0.03 -0.15 0.00 0.00 0.00 0.00 17.79 18.97 1x3a h ALA 20 CO -0.35 -0.40 -0.04 -0.07 0.00 0.00 0.00 179.25 178.39 1x3a h LEU 21 N 0.11 -0.47 -0.61 0.00 3.38 -0.93 0.28 115.31 117.06 1x3a h LEU 21 Ca 0.07 0.23 0.11 0.00 0.09 0.00 0.00 57.88 58.38 1x3a h LEU 21 Cb 0.06 0.42 -0.08 0.00 0.09 0.00 0.00 40.66 41.15 1x3a h LEU 21 CO -0.10 -0.24 0.17 0.28 0.09 0.00 0.00 178.44 178.64 1x3a h SER 22 N 0.06 0.08 0.00 -0.43 0.02 -1.46 0.36 113.55 112.18 1x3a h SER 22 Ca 0.46 0.10 0.00 0.00 -0.84 0.00 0.00 61.79 61.51 1x3a h SER 22 Cb 0.82 0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.48 1x3a h SER 22 CO -0.77 0.05 0.19 0.00 -1.14 0.00 0.00 176.83 175.16 1x3a n ALA 23 N -2.55 0.76 -2.73 3.77 0.00 0.97 -4.43 120.51 116.30 1x3a n ALA 23 Ca 0.09 0.13 -0.35 0.00 0.00 0.00 0.00 53.44 53.31 1x3a n ALA 23 Cb 0.32 -0.94 -0.09 0.00 0.00 0.00 0.00 19.45 18.74 1x3a n ALA 23 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1x3a s ASP 24 N -3.51 5.46 -0.19 0.00 2.15 0.13 -4.90 116.67 115.81 1x3a s ASP 24 Ca -0.02 0.20 0.16 0.00 0.43 0.00 0.00 52.55 53.32 1x3a s ASP 24 Cb 0.04 -1.61 -0.23 0.00 -0.30 0.00 0.00 42.92 40.82 1x3a s ASP 24 CO 0.13 0.37 0.05 2.29 -0.17 0.00 0.00 175.17 177.84 1x3a n LYS 25 N 2.20 0.87 -0.28 4.34 2.85 -1.26 -4.44 118.16 122.43 1x3a n LYS 25 Ca -0.19 -0.00 -0.01 0.00 -1.05 0.00 0.00 58.31 57.06 1x3a n LYS 25 Cb 0.54 -1.49 0.11 0.00 -0.65 0.00 0.00 35.03 33.54 1x3a n LYS 25 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1x3a h ARG 26 N 0.00 0.90 -0.85 -1.58 -0.00 -1.94 -1.31 114.38 109.59 1x3a h ARG 26 Ca -0.52 -0.05 0.21 0.00 -0.50 0.00 0.00 59.98 59.12 1x3a h ARG 26 Cb 2.16 -0.20 -0.05 0.00 0.00 0.00 0.00 29.97 31.87 1x3a h ARG 26 CO 0.02 0.60 0.58 -2.95 0.00 0.00 0.00 179.97 178.22 1x3a h ASN 27 N 0.93 0.24 0.54 7.04 -1.07 -1.90 0.63 115.58 121.99 1x3a h ASN 27 Ca 0.33 0.02 -0.04 0.00 0.07 0.00 0.00 56.30 56.69 1x3a h ASN 27 Cb 0.09 -0.02 -0.01 0.00 -2.07 0.00 0.00 38.32 36.32 1x3a h ASN 27 CO -0.14 0.10 -0.20 -0.26 0.07 0.00 0.00 177.43 177.00 1x3a h PHE 28 N 0.24 0.00 0.06 4.14 0.04 -1.48 -3.13 116.94 116.82 1x3a h PHE 28 Ca 0.43 0.00 -0.37 0.00 2.80 0.00 0.00 57.97 60.83 1x3a h PHE 28 Cb 1.30 0.00 -0.04 0.00 2.20 0.00 0.00 35.95 39.40 1x3a h PHE 28 CO -0.00 0.20 -2.21 1.28 -0.60 0.00 0.00 178.31 176.98 1x3a n LEU 29 N -3.63 2.53 -4.60 1.54 4.77 0.19 -4.67 117.00 113.13 1x3a n LEU 29 Ca -0.01 0.06 -0.43 0.00 -0.03 0.00 0.00 56.01 55.61 1x3a n LEU 29 Cb 0.33 -0.87 -0.03 0.00 -2.33 0.00 0.00 43.42 40.52 1x3a n LEU 29 CO 0.32 0.84 1.75 -0.60 -1.33 0.00 0.00 177.39 178.38 1x3a s ARG 30 N -2.54 3.12 -0.03 3.23 6.06 0.77 -4.97 118.95 124.60 1x3a s ARG 30 Ca -0.26 1.77 -0.01 0.00 -2.50 0.00 0.00 55.73 54.73 1x3a s ARG 30 Cb 0.08 -4.33 -0.04 0.00 0.06 0.00 0.00 34.95 30.72 1x3a s ARG 30 CO 0.70 -2.11 0.06 0.16 -2.50 0.00 0.00 175.30 171.61 1x3a s ASP 31 N 7.81 5.54 0.98 -2.12 -4.77 -1.26 -4.76 116.67 118.10 1x3a s ASP 31 Ca 0.93 0.14 -0.12 0.00 -3.30 0.00 0.00 52.55 50.20 1x3a s ASP 31 Cb -0.28 -1.58 0.18 0.00 -1.09 0.00 0.00 42.92 40.15 1x3a s ASP 31 CO 0.34 0.30 1.09 -2.16 0.70 0.00 0.00 175.17 175.44 1x3a s PRO 32 N -1.51 0.57 1.14 2.11 0.04 -1.26 -5.04 135.00 131.04 1x3a s PRO 32 Ca 0.20 0.58 -0.17 0.00 0.04 0.00 0.00 61.00 61.65 1x3a s PRO 32 Cb -0.12 -1.75 0.26 0.00 0.04 0.00 0.00 34.50 32.93 1x3a s PRO 32 CO 0.11 -2.65 1.10 -1.25 0.04 0.00 0.00 177.00 174.35 1x3a s PRO 33 N -4.96 -0.73 -0.20 0.56 0.04 -1.26 -5.03 135.00 123.43 1x3a s PRO 33 Ca 0.65 0.11 -0.16 0.00 0.04 0.00 0.00 61.00 61.64 1x3a s PRO 33 Cb -0.18 -1.64 -0.11 0.00 0.04 0.00 0.00 34.50 32.60 1x3a s PRO 33 CO 0.57 -3.42 -0.06 0.00 0.04 0.00 0.00 177.00 174.13 1x3a n ALA 34 N -4.59 0.75 -0.54 8.56 0.00 -1.26 -4.27 120.51 119.17 1x3a n ALA 34 Ca 0.10 -0.60 0.44 0.00 0.00 0.00 0.00 53.44 53.38 1x3a n ALA 34 Cb 0.59 -0.21 0.74 0.00 0.00 0.00 0.00 19.45 20.58 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 -1.00 0.47 -4.85 0.00 0.00 -2.06 -3.40 103.07 92.23 1x3a h GLY 35 Ca -0.26 -0.04 -0.53 0.00 0.00 0.00 0.00 47.33 46.50 1x3a h GLY 35 CO -0.16 -0.14 1.04 0.54 0.00 0.00 0.00 176.54 177.82 1x3a s VAL 36 N -5.04 2.51 -1.18 4.60 0.11 -1.26 -4.87 120.40 115.27 1x3a s VAL 36 Ca -0.06 0.16 -0.19 0.00 -2.93 0.00 0.00 61.98 58.96 1x3a s VAL 36 Cb 0.27 -3.11 -0.03 0.00 -1.53 0.00 0.00 36.38 31.98 1x3a s VAL 36 CO 0.85 0.00 1.96 1.67 -3.33 0.00 0.00 175.10 176.26 1x3a n GLN 37 N 5.05 2.31 -0.10 1.54 7.27 -1.26 -4.45 117.38 127.74 1x3a n GLN 37 Ca 0.16 -2.54 -0.17 0.00 0.07 0.00 0.00 57.00 54.52 1x3a n GLN 37 Cb 0.38 -3.34 -0.09 0.00 2.41 0.00 0.00 30.24 29.60 1x3a n GLN 37 CO 0.00 0.00 0.00 0.34 0.07 0.00 0.00 177.06 177.47 1x3a n PHE 38 N 8.84 0.00 -3.68 3.69 7.35 -1.26 -4.97 117.46 127.43 1x3a n PHE 38 Ca 0.49 0.00 -0.30 0.00 -0.76 0.00 0.00 57.45 56.88 1x3a n PHE 38 Cb 0.43 -0.77 -0.06 0.00 0.35 0.00 0.00 39.48 39.43 1x3a n PHE 38 CO 0.00 0.00 0.00 0.27 -0.76 0.00 0.00 176.76 176.27 1x3a n ASN 39 N -3.36 -1.34 -3.36 -2.13 0.23 -1.26 -4.49 115.26 99.54 1x3a n ASN 39 Ca -0.38 -0.84 -0.33 0.00 -0.53 0.00 0.00 54.58 52.50 1x3a n ASN 39 Cb 0.85 -1.18 -0.11 0.00 -2.08 0.00 0.00 39.78 37.26 1x3a n ASN 39 CO 0.00 0.00 0.00 0.33 -0.93 0.00 0.00 177.26 176.66 1x3a n PHE 40 N -3.11 0.50 -2.01 -2.53 7.35 -1.26 -4.69 117.46 111.71 1x3a n PHE 40 Ca 0.08 0.34 -0.26 0.00 -0.76 0.00 0.00 57.45 56.85 1x3a n PHE 40 Cb 0.35 -1.78 -0.06 0.00 0.35 0.00 0.00 39.48 38.33 1x3a n PHE 40 CO 0.00 0.00 0.00 0.34 -0.76 0.00 0.00 176.76 176.34 1x3a s ASP 41 N 6.40 4.88 0.01 -2.13 -1.08 -1.26 -4.80 116.67 118.68 1x3a s ASP 41 Ca 1.00 -1.40 -0.03 0.00 -0.52 0.00 0.00 52.55 51.61 1x3a s ASP 41 Cb -0.98 -2.58 -0.01 0.00 -1.46 0.00 0.00 42.92 37.88 1x3a s ASP 41 CO 0.39 -3.20 1.04 0.15 0.52 0.00 0.00 175.17 174.08 1x3a h PHE 42 N 10.23 -0.11 -1.60 -5.34 3.57 -1.93 0.18 116.94 121.94 1x3a h PHE 42 Ca 0.17 0.00 0.46 0.00 3.53 0.00 0.00 57.97 62.14 1x3a h PHE 42 Cb 0.96 0.04 -0.06 0.00 2.79 0.00 0.00 35.95 39.68 1x3a h PHE 42 CO 1.19 -0.05 1.20 -0.25 -2.23 0.00 0.00 178.31 178.17 1x3a n ASP 43 N -2.51 0.00 -0.02 0.41 8.00 -1.26 0.24 116.55 121.40 1x3a n ASP 43 Ca -0.01 0.82 -0.19 0.00 0.71 0.00 0.00 54.79 56.12 1x3a n ASP 43 Cb 0.04 -0.40 -0.13 0.00 -0.02 0.00 0.00 41.12 40.60 1x3a n ASP 43 CO 0.00 0.00 0.00 1.56 -0.39 0.00 0.00 177.20 178.37 1x3a h GLN 44 N 0.00 0.15 -0.65 -1.24 1.08 -1.70 -3.34 115.11 109.41 1x3a h GLN 44 Ca 0.76 -0.26 0.00 0.00 -1.45 0.00 0.00 58.65 57.70 1x3a h GLN 44 Cb 3.15 0.10 0.00 0.00 -0.05 0.00 0.00 27.48 30.68 1x3a h GLN 44 CO -0.01 1.12 0.00 -1.33 -0.95 0.00 0.00 178.83 177.66 1x3a n MET 45 N -4.24 3.78 0.25 1.46 2.81 0.45 -4.44 117.12 117.18 1x3a n MET 45 Ca -0.20 -2.45 -0.14 0.00 -1.81 0.00 0.00 57.70 53.11 1x3a n MET 45 Cb 0.73 -1.98 -0.07 0.00 -0.71 0.00 0.00 33.22 31.19 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 3.26 -0.60 -0.28 2.03 3.20 0.29 -3.11 116.97 121.77 1x3a h TYR 46 Ca 0.00 -0.01 -0.14 0.00 3.14 0.00 0.00 58.73 61.71 1x3a h TYR 46 Cb 1.51 0.20 -0.01 0.00 1.54 0.00 0.00 36.73 39.97 1x3a h TYR 46 CO 0.78 -0.28 -0.41 -1.00 -1.64 0.00 0.00 178.16 175.61 1x3a h PRO 47 N -0.98 0.67 0.00 1.82 0.13 -1.83 -2.86 132.00 128.95 1x3a h PRO 47 Ca -0.07 -0.35 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 1x3a h PRO 47 Cb 0.59 0.01 0.00 0.00 0.13 0.00 0.00 31.00 31.74 1x3a h PRO 47 CO 0.11 0.96 0.05 0.28 -0.23 0.00 0.00 178.00 179.17 1x3a h VAL 48 N 0.55 0.00 0.00 1.56 2.07 -1.80 0.10 116.25 118.73 1x3a h VAL 48 Ca 0.04 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.39 1x3a h VAL 48 Cb 0.95 0.54 -0.03 0.00 -1.52 0.00 0.00 31.29 31.23 1x3a h VAL 48 CO 0.09 0.00 -1.12 0.00 0.02 0.00 0.00 177.57 176.56 1x3a h ALA 49 N 1.87 0.63 -0.30 1.67 0.00 -1.43 -3.35 119.26 118.34 1x3a h ALA 49 Ca 0.00 -0.83 -0.00 0.00 0.00 0.00 0.00 54.91 54.07 1x3a h ALA 49 Cb 0.11 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1x3a h ALA 49 CO 0.00 0.99 0.17 -0.07 0.00 0.00 0.00 179.25 180.34 1x3a h LEU 50 N 0.00 0.36 -1.61 0.00 -0.00 -0.88 -2.31 115.31 110.87 1x3a h LEU 50 Ca -0.11 -0.07 0.09 0.00 -0.00 0.00 0.00 57.88 57.80 1x3a h LEU 50 Cb 1.62 -0.09 -0.04 0.00 -0.00 0.00 0.00 40.66 42.15 1x3a h LEU 50 CO 0.07 0.33 0.41 0.58 -0.00 0.00 0.00 178.44 179.82 1x3a h VAL 51 N 0.37 0.91 -0.29 1.22 2.07 -1.69 -1.81 116.25 117.04 1x3a h VAL 51 Ca 0.11 -0.15 -0.03 0.00 0.82 0.00 0.00 66.70 67.44 1x3a h VAL 51 Cb 0.04 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 30.22 1x3a h VAL 51 CO -0.02 0.08 0.07 0.24 0.02 0.00 0.00 177.57 177.96 1x3a h MET 52 N 0.44 0.46 -0.01 1.57 2.86 -1.56 -2.70 114.93 115.99 1x3a h MET 52 Ca 0.28 -0.11 0.01 0.00 -2.06 0.00 0.00 59.70 57.81 1x3a h MET 52 Cb 0.50 -0.06 -0.02 0.00 0.06 0.00 0.00 31.60 32.08 1x3a h MET 52 CO -0.08 0.54 -0.18 -0.07 1.06 0.00 0.00 176.91 178.19 1x3a h LEU 53 N 0.29 -0.54 -1.12 1.22 3.38 -1.07 0.50 115.31 117.98 1x3a h LEU 53 Ca 0.09 0.06 0.28 0.00 0.09 0.00 0.00 57.88 58.40 1x3a h LEU 53 Cb 0.29 0.21 -0.12 0.00 0.09 0.00 0.00 40.66 41.13 1x3a h LEU 53 CO 0.00 -0.17 0.62 0.06 0.09 0.00 0.00 178.44 179.05 1x3a h GLN 54 N -0.21 0.43 -0.26 1.13 -0.00 -1.60 0.53 115.11 115.13 1x3a h GLN 54 Ca 0.01 -0.03 -0.12 0.00 -0.00 0.00 0.00 58.65 58.50 1x3a h GLN 54 Cb 0.23 -0.10 -0.01 0.00 -0.00 0.00 0.00 27.48 27.60 1x3a h GLN 54 CO -0.12 0.28 -0.36 0.93 -0.00 0.00 0.00 178.83 179.57 1x3a h GLU 55 N 0.44 0.58 -4.63 0.06 5.08 -0.90 -3.39 114.58 111.82 1x3a h GLU 55 Ca 0.67 -0.27 -0.65 0.00 -1.00 0.00 0.00 59.36 58.10 1x3a h GLU 55 Cb 1.49 -0.01 -0.39 0.00 0.50 0.00 0.00 28.75 30.34 1x3a h GLU 55 CO -0.46 0.85 -0.75 0.16 -1.00 0.00 0.00 179.01 177.81 1x3a s ASP 56 N -6.83 4.57 0.36 1.42 1.47 0.19 -4.97 116.67 112.87 1x3a s ASP 56 Ca -0.08 -1.86 0.04 0.00 1.18 0.00 0.00 52.55 51.84 1x3a s ASP 56 Cb 0.13 -1.52 0.67 0.00 -0.34 0.00 0.00 42.92 41.86 1x3a s ASP 56 CO 0.82 -0.32 1.97 1.05 0.68 0.00 0.00 175.17 179.37 1x3a h GLU 57 N 7.71 0.66 0.01 2.11 4.11 -1.76 -2.98 114.58 124.43 1x3a h GLU 57 Ca -0.10 -0.07 -0.00 0.00 0.07 0.00 0.00 59.36 59.26 1x3a h GLU 57 Cb 1.03 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.15 1x3a h GLU 57 CO 0.49 0.51 -0.00 -0.07 0.07 0.00 0.00 179.01 180.01 1x3a h LEU 58 N 0.66 -0.01 -0.84 3.06 3.38 -1.93 0.19 115.31 119.82 1x3a h LEU 58 Ca 0.17 0.00 0.12 0.00 0.09 0.00 0.00 57.88 58.25 1x3a h LEU 58 Cb 0.07 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 40.69 1x3a h LEU 58 CO -0.02 -0.01 -0.37 -0.11 0.09 0.00 0.00 178.44 178.02 1x3a n LEU 59 N -2.03 -0.64 0.17 1.67 7.94 -1.22 -0.56 117.00 122.33 1x3a n LEU 59 Ca -0.00 1.48 -0.07 0.00 -1.11 0.00 0.00 56.01 56.31 1x3a n LEU 59 Cb 0.00 -0.30 -0.03 0.00 0.53 0.00 0.00 43.42 43.62 1x3a n LEU 59 CO 0.00 -1.29 0.50 0.77 -1.11 0.00 0.00 177.39 176.26 1x3a h SER 60 N 0.00 -0.37 -0.98 1.96 4.64 -1.54 0.56 113.55 117.82 1x3a h SER 60 Ca 0.25 0.01 0.37 0.00 -0.47 0.00 0.00 61.79 61.96 1x3a h SER 60 Cb 0.46 0.10 -0.14 0.00 -0.31 0.00 0.00 62.40 62.51 1x3a h SER 60 CO -0.82 -0.26 0.58 0.29 -0.87 0.00 0.00 176.83 175.75 1x3a n LYS 61 N -3.20 -0.04 0.07 4.77 5.02 0.67 -0.48 118.16 124.98 1x3a n LYS 61 Ca -0.05 1.11 -0.04 0.00 -2.02 0.00 0.00 58.31 57.30 1x3a n LYS 61 Cb 0.17 -2.08 -0.02 0.00 -0.02 0.00 0.00 35.03 33.09 1x3a n LYS 61 CO 0.00 0.00 0.00 0.52 -0.52 0.00 0.00 177.40 177.40 1x3a h MET 62 N 0.00 -0.26 -0.96 1.97 2.86 -0.58 -3.13 114.93 114.83 1x3a h MET 62 Ca 0.72 0.02 0.19 0.00 -2.06 0.00 0.00 59.70 58.57 1x3a h MET 62 Cb 2.11 0.06 -0.18 0.00 0.06 0.00 0.00 31.60 33.64 1x3a h MET 62 CO -0.53 -0.17 -0.24 -0.09 1.06 0.00 0.00 176.91 176.94 1x3a h ARG 63 N -0.89 0.00 -0.77 1.72 2.43 0.16 2.06 114.38 119.10 1x3a h ARG 63 Ca -0.03 -0.00 0.09 0.00 -0.81 0.00 0.00 59.98 59.23 1x3a h ARG 63 Cb 0.20 -0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 29.70 1x3a h ARG 63 CO 0.04 0.00 0.50 0.35 -1.51 0.00 0.00 179.97 179.36 1x3a h PHE 64 N 0.00 0.76 -0.00 2.20 3.57 -1.19 1.28 116.94 123.55 1x3a h PHE 64 Ca 0.46 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.98 1x3a h PHE 64 Cb 0.70 -0.25 0.00 0.00 2.79 0.00 0.00 35.95 39.20 1x3a h PHE 64 CO -0.74 0.36 -0.67 0.00 -2.23 0.00 0.00 178.31 175.03 1x3a n ALA 65 N -2.45 3.97 -0.30 2.41 0.00 0.43 -3.96 120.51 120.62 1x3a n ALA 65 Ca 0.13 -0.45 0.04 0.00 0.00 0.00 0.00 53.44 53.16 1x3a n ALA 65 Cb 0.31 -0.99 0.11 0.00 0.00 0.00 0.00 19.45 18.88 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 -1.44 2.65 -3.64 0.00 4.77 0.60 -4.62 117.00 115.31 1x3a n LEU 66 Ca 0.05 -2.23 -0.06 0.00 -0.03 0.00 0.00 56.01 53.74 1x3a n LEU 66 Cb 0.34 -0.20 -0.07 0.00 -2.33 0.00 0.00 43.42 41.15 1x3a n LEU 66 CO 0.37 0.64 0.49 -0.69 -1.33 0.00 0.00 177.39 176.87 1x3a s VAL 67 N -1.41 0.00 -1.93 4.08 1.01 0.42 -0.72 120.40 121.86 1x3a s VAL 67 Ca 0.18 0.00 0.16 0.00 0.00 0.00 0.00 61.98 62.31 1x3a s VAL 67 Cb 0.12 -1.00 0.42 0.00 0.00 0.00 0.00 36.38 35.92 1x3a s VAL 67 CO 0.08 0.00 1.36 -0.81 0.00 0.00 0.00 175.10 175.72 1x3a n PRO 68 N 3.85 0.45 -0.16 2.72 -0.04 -1.26 -4.43 135.00 136.13 1x3a n PRO 68 Ca -0.19 0.02 0.07 0.00 -0.04 0.00 0.00 63.50 63.36 1x3a n PRO 68 Cb 0.58 -1.50 0.13 0.00 -0.04 0.00 0.00 33.50 32.67 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 -1.04 -0.04 0.00 0.54 0.00 -1.26 -3.10 118.16 113.27 1x3a n LYS 69 Ca 0.11 0.70 0.00 0.00 0.00 0.00 0.00 58.31 59.12 1x3a n LYS 69 Cb 0.06 -1.10 0.00 0.00 0.00 0.00 0.00 35.03 33.99 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 -4.53 0.00 -4.48 3.14 4.77 0.11 -4.99 117.00 111.02 1x3a n LEU 70 Ca 0.11 0.00 -0.23 0.00 -0.03 0.00 0.00 56.01 55.86 1x3a n LEU 70 Cb 0.35 -0.33 -0.10 0.00 -2.33 0.00 0.00 43.42 41.01 1x3a n LEU 70 CO -0.04 -0.50 -0.25 0.68 -1.33 0.00 0.00 177.39 175.96 1x3a s VAL 71 N -1.00 1.01 0.61 4.08 -7.23 -1.18 -4.99 120.40 111.70 1x3a s VAL 71 Ca 0.00 -2.00 -0.18 0.00 -1.81 0.00 0.00 61.98 57.99 1x3a s VAL 71 Cb 0.00 -2.65 -0.03 0.00 0.56 0.00 0.00 36.38 34.27 1x3a s VAL 71 CO 0.00 0.00 1.15 -0.54 -0.31 0.00 0.00 175.10 175.40 1x3a s LYS 72 N -3.85 2.97 0.28 4.82 1.02 -1.26 -4.06 119.74 119.66 1x3a s LYS 72 Ca 0.32 1.63 0.01 0.00 0.02 0.00 0.00 55.97 57.95 1x3a s LYS 72 Cb 0.07 -1.95 0.64 0.00 -0.52 0.00 0.00 37.83 36.07 1x3a s LYS 72 CO 0.15 -1.16 1.71 1.49 -0.92 0.00 0.00 175.35 176.62 1x3a h GLU 73 N 0.64 0.44 0.54 1.68 4.57 -1.96 -0.10 114.58 120.39 1x3a h GLU 73 Ca -0.49 -0.03 -0.03 0.00 -1.18 0.00 0.00 59.36 57.64 1x3a h GLU 73 Cb 1.27 -0.10 0.01 0.00 -0.16 0.00 0.00 28.75 29.77 1x3a h GLU 73 CO 0.55 0.29 -0.26 1.49 -1.18 0.00 0.00 179.01 179.90 1x3a h GLU 74 N 0.45 -0.69 -0.01 1.92 4.81 -1.99 -2.40 114.58 116.67 1x3a h GLU 74 Ca 0.51 0.05 0.03 0.00 -0.13 0.00 0.00 59.36 59.82 1x3a h GLU 74 Cb 0.90 0.16 -0.06 0.00 0.63 0.00 0.00 28.75 30.38 1x3a h GLU 74 CO -0.48 -0.41 -0.43 0.28 -0.73 0.00 0.00 179.01 177.25 1x3a h VAL 75 N -0.86 0.14 -0.83 0.32 2.07 -1.70 -0.98 116.25 114.40 1x3a h VAL 75 Ca -0.07 0.00 0.21 0.00 0.82 0.00 0.00 66.70 67.65 1x3a h VAL 75 Cb 0.61 0.14 -0.13 0.00 -1.52 0.00 0.00 31.29 30.38 1x3a h VAL 75 CO 0.12 0.00 0.22 0.15 0.02 0.00 0.00 177.57 178.08 1x3a h PHE 76 N -0.58 0.34 0.00 1.57 3.04 -1.08 0.84 116.94 121.07 1x3a h PHE 76 Ca 0.05 0.05 -0.04 0.00 3.98 0.00 0.00 57.97 62.00 1x3a h PHE 76 Cb 0.66 -0.02 -0.01 0.00 2.56 0.00 0.00 35.95 39.15 1x3a h PHE 76 CO -0.43 -0.16 -0.20 -1.49 -2.02 0.00 0.00 178.31 174.01 1x3a h TRP 77 N 0.24 0.00 0.27 0.41 -0.00 -0.76 -2.42 115.95 113.69 1x3a h TRP 77 Ca 0.50 0.00 -0.01 0.00 -0.00 0.00 0.00 58.89 59.38 1x3a h TRP 77 Cb 0.96 0.00 0.00 0.00 -0.00 0.00 0.00 29.16 30.12 1x3a h TRP 77 CO -0.26 0.20 -0.13 -0.09 -0.00 0.00 0.00 178.44 178.16 1x3a h ARG 78 N 0.00 -0.35 -0.03 0.49 2.43 0.20 -2.53 114.38 114.59 1x3a h ARG 78 Ca -0.00 0.02 0.03 0.00 -0.81 0.00 0.00 59.98 59.22 1x3a h ARG 78 Cb 0.41 0.08 -0.06 0.00 -0.42 0.00 0.00 29.97 29.98 1x3a h ARG 78 CO 0.03 -0.23 -0.43 -2.95 -1.51 0.00 0.00 179.97 174.88 1x3a h ASN 79 N -0.48 -1.30 -0.80 -3.80 7.08 -1.46 0.86 115.58 115.67 1x3a h ASN 79 Ca -0.04 0.16 0.10 0.00 -3.08 0.00 0.00 56.30 53.45 1x3a h ASN 79 Cb 0.27 0.51 -0.12 0.00 -2.08 0.00 0.00 38.32 36.91 1x3a h ASN 79 CO 0.06 -0.46 -0.47 0.22 -2.08 0.00 0.00 177.43 174.70 1x3a h TYR 80 N -0.56 -1.43 0.06 4.14 3.20 -1.55 -0.44 116.97 120.38 1x3a h TYR 80 Ca 0.05 0.10 0.00 0.00 3.14 0.00 0.00 58.73 62.03 1x3a h TYR 80 Cb 0.65 0.74 -0.01 0.00 1.54 0.00 0.00 36.73 39.65 1x3a h TYR 80 CO -0.44 -0.41 -0.07 0.74 -1.64 0.00 0.00 178.16 176.34 1x3a h PHE 81 N -0.12 -0.19 -0.64 -3.82 0.04 -0.99 -2.61 116.94 108.62 1x3a h PHE 81 Ca 0.21 0.00 0.06 0.00 2.80 0.00 0.00 57.97 61.04 1x3a h PHE 81 Cb 0.53 0.07 -0.08 0.00 2.20 0.00 0.00 35.95 38.68 1x3a h PHE 81 CO -0.84 -0.12 -0.37 0.98 -0.60 0.00 0.00 178.31 177.35 1x3a n TYR 82 N -5.19 -0.28 -0.27 -0.55 9.36 0.25 0.12 117.16 120.61 1x3a n TYR 82 Ca -0.07 0.79 -0.05 0.00 3.32 0.00 0.00 57.90 61.90 1x3a n TYR 82 Cb 0.11 -0.53 0.06 0.00 -0.63 0.00 0.00 39.34 38.35 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 0.98 0.46 2.98 -0.00 -1.40 -2.96 114.38 114.45 1x3a h ARG 83 Ca 0.10 -0.07 -0.01 0.00 -0.50 0.00 0.00 59.98 59.50 1x3a h ARG 83 Cb 0.26 -0.21 -0.02 0.00 0.00 0.00 0.00 29.97 29.99 1x3a h ARG 83 CO -0.60 0.67 -0.49 0.28 0.00 0.00 0.00 179.97 179.83 1x3a h VAL 84 N 1.00 0.05 -0.94 2.04 2.07 0.13 -1.72 116.25 118.88 1x3a h VAL 84 Ca 0.27 0.00 0.28 0.00 0.82 0.00 0.00 66.70 68.06 1x3a h VAL 84 Cb -0.08 0.05 -0.15 0.00 -1.52 0.00 0.00 31.29 29.58 1x3a h VAL 84 CO -0.05 0.00 0.35 -1.28 0.02 0.00 0.00 177.57 176.61 1x3a h SER 85 N -0.96 0.17 -0.49 0.57 0.87 -0.33 0.45 113.55 113.82 1x3a h SER 85 Ca -0.05 0.20 -0.02 0.00 -1.23 0.00 0.00 61.79 60.69 1x3a h SER 85 Cb 0.84 0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 63.02 1x3a h SER 85 CO -0.08 -0.18 0.23 -0.07 -0.53 0.00 0.00 176.83 176.21 1x3a h LEU 86 N 0.23 0.65 0.56 2.23 3.38 -1.25 -1.35 115.31 119.76 1x3a h LEU 86 Ca 0.63 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 58.44 1x3a h LEU 86 Cb 1.37 -0.17 0.01 0.00 0.09 0.00 0.00 40.66 41.96 1x3a h LEU 86 CO -0.66 0.60 -0.27 0.40 0.09 0.00 0.00 178.44 178.60 1x3a h ILE 87 N 0.66 0.35 -0.94 1.22 2.04 0.66 -1.02 117.51 120.47 1x3a h ILE 87 Ca 0.17 -0.31 0.21 0.00 1.00 0.00 0.00 64.86 65.93 1x3a h ILE 87 Cb 0.13 0.45 -0.08 0.00 -0.74 0.00 0.00 36.82 36.59 1x3a h ILE 87 CO -0.02 0.04 0.61 0.11 0.00 0.00 0.00 178.15 178.89 1x3a h LYS 88 N -0.97 0.47 0.33 2.37 1.57 -0.93 0.27 116.57 119.68 1x3a h LYS 88 Ca -0.08 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.66 1x3a h LYS 88 Cb 0.64 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.85 1x3a h LYS 88 CO 0.13 0.31 -0.16 0.37 -0.57 0.00 0.00 179.45 179.53 1x3a h GLN 89 N 0.49 -0.42 -0.16 3.15 5.75 -1.09 -3.33 115.11 119.49 1x3a h GLN 89 Ca 0.51 0.03 0.05 0.00 -0.15 0.00 0.00 58.65 59.09 1x3a h GLN 89 Cb 1.15 0.10 -0.06 0.00 1.07 0.00 0.00 27.48 29.73 1x3a h GLN 89 CO -0.23 -0.28 -0.24 1.03 -2.65 0.00 0.00 178.83 176.46 1x3a h SER 90 N -0.71 -0.74 -5.65 -0.69 0.87 -0.84 -3.46 113.55 102.34 1x3a h SER 90 Ca -0.04 0.12 -0.36 0.00 -1.23 0.00 0.00 61.79 60.28 1x3a h SER 90 Cb 0.34 0.33 0.15 0.00 -0.44 0.00 0.00 62.40 62.78 1x3a h SER 90 CO 0.07 -0.28 -0.71 0.00 -0.53 0.00 0.00 176.83 175.38 1x3a n ALA 91 N -2.73 -1.64 -3.14 6.23 0.00 0.92 -5.00 120.51 115.15 1x3a n ALA 91 Ca -0.02 0.17 -0.12 0.00 0.00 0.00 0.00 53.44 53.46 1x3a n ALA 91 Cb 0.28 -3.87 -0.05 0.00 0.00 0.00 0.00 19.45 15.81 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 -5.80 1.04 -0.59 0.00 -0.21 -1.26 -4.97 119.66 107.86 1x3a s GLN 92 Ca 0.28 -0.50 -0.37 0.00 0.02 0.00 0.00 55.36 54.80 1x3a s GLN 92 Cb -0.12 0.46 -0.17 0.00 1.00 0.00 0.00 33.01 34.18 1x3a s GLN 92 CO 0.71 -0.39 2.33 1.28 -2.12 0.00 0.00 175.29 177.10 1x3a n LEU 93 N 0.08 1.13 -4.28 2.90 4.77 -1.26 -4.90 117.00 115.45 1x3a n LEU 93 Ca -0.17 0.37 -0.34 0.00 -0.03 0.00 0.00 56.01 55.83 1x3a n LEU 93 Cb 0.62 -1.06 -0.14 0.00 -2.33 0.00 0.00 43.42 40.50 1x3a n LEU 93 CO 0.18 -0.81 -0.42 0.28 -1.33 0.00 0.00 177.39 175.28 1x3a s THR 94 N 7.70 3.04 0.14 -5.08 -1.32 -1.26 -5.02 115.64 113.85 1x3a s THR 94 Ca 1.20 -0.61 -0.29 0.00 -1.21 0.00 0.00 61.69 60.77 1x3a s THR 94 Cb -1.15 -2.35 -0.07 0.00 -1.51 0.00 0.00 72.50 67.42 1x3a s THR 94 CO 0.53 0.46 1.50 0.28 -2.21 0.00 0.00 174.62 175.19 1x3a h SER 95 N 7.88 -1.95 -1.07 8.08 0.02 -2.07 -3.46 113.55 120.98 1x3a h SER 95 Ca -0.40 0.29 0.03 0.00 -0.84 0.00 0.00 61.79 60.86 1x3a h SER 95 Cb 1.16 0.85 -0.01 0.00 0.14 0.00 0.00 62.40 64.55 1x3a h SER 95 CO 0.61 -0.24 -0.04 0.61 -1.14 0.00 0.00 176.83 176.62 1x3a n GLY 96 N -1.25 -0.91 3.66 -3.77 0.00 -1.26 -4.83 105.19 96.82 1x3a n GLY 96 Ca 0.01 -0.92 -0.29 0.00 0.00 0.00 0.00 46.02 44.82 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 -0.16 0.02 0.18 1.61 0.04 -1.26 -5.04 135.00 130.39 1x3a s PRO 97 Ca 0.00 0.38 -0.11 0.00 0.04 0.00 0.00 61.00 61.31 1x3a s PRO 97 Cb 0.00 -1.70 -0.07 0.00 0.04 0.00 0.00 34.50 32.77 1x3a s PRO 97 CO 0.00 -2.98 0.51 -1.12 0.04 0.00 0.00 177.00 173.45 1x3a s SER 98 N -3.53 6.67 0.38 6.66 0.01 -1.26 -5.10 113.70 117.53 1x3a s SER 98 Ca 0.67 0.92 0.05 0.00 1.31 0.00 0.00 55.95 58.89 1x3a s SER 98 Cb -0.17 -2.23 -0.06 0.00 0.21 0.00 0.00 66.02 63.77 1x3a s SER 98 CO 0.57 0.03 0.04 -0.94 0.41 0.00 0.00 173.24 173.35 1x3a s SER 99 N -2.09 3.11 0.00 2.44 1.04 -1.26 -4.97 113.70 111.98 1x3a s SER 99 Ca 0.42 -1.42 0.00 0.00 0.48 0.00 0.00 55.95 55.43 1x3a s SER 99 Cb -0.13 -0.10 0.00 0.00 0.10 0.00 0.00 66.02 65.89 1x3a s SER 99 CO 0.20 -0.60 0.00 0.61 0.98 0.00 0.00 173.24 174.44