#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pdx s LYS 2 N 0.00 3.49 -0.02 1.43 -0.14 -1.26 -1.44 119.74 121.80 1pdx s LYS 2 Ca 0.00 -0.34 -0.02 0.00 -1.36 0.00 0.00 55.97 54.26 1pdx s LYS 2 Cb 0.00 -3.00 0.01 0.00 -1.68 0.00 0.00 37.83 33.16 1pdx s LYS 2 CO 0.00 0.58 0.05 0.08 -0.76 0.00 0.00 175.35 175.30 1pdx s VAL 3 N -1.53 -0.00 -0.37 3.17 1.01 -0.93 -0.84 120.40 120.91 1pdx s VAL 3 Ca 0.36 0.02 0.02 0.00 0.00 0.00 0.00 61.98 62.37 1pdx s VAL 3 Cb -0.13 -0.08 0.15 0.00 0.00 0.00 0.00 36.38 36.32 1pdx s VAL 3 CO 0.26 0.01 0.29 -0.69 0.00 0.00 0.00 175.10 174.97 1pdx s VAL 4 N 0.11 -0.03 0.73 2.92 1.01 -0.26 0.27 120.40 125.15 1pdx s VAL 4 Ca -0.01 -1.52 -0.13 0.00 0.00 0.00 0.00 61.98 60.32 1pdx s VAL 4 Cb -0.01 -0.95 0.04 0.00 0.00 0.00 0.00 36.38 35.46 1pdx s VAL 4 CO -0.00 -0.85 1.13 -0.31 0.00 0.00 0.00 175.10 175.06 1pdx s TYR 5 N 1.10 2.42 0.39 5.22 1.51 -1.17 -1.25 117.35 125.57 1pdx s TYR 5 Ca 0.19 1.58 0.06 0.00 -1.01 0.00 0.00 57.07 57.90 1pdx s TYR 5 Cb -0.18 -3.20 -0.07 0.00 -0.11 0.00 0.00 41.96 38.39 1pdx s TYR 5 CO -0.02 -1.98 0.02 0.08 -1.11 0.00 0.00 175.55 172.54 1pdx s VAL 6 N -2.46 1.76 0.00 0.71 1.01 0.62 -0.90 120.40 121.13 1pdx s VAL 6 Ca 0.67 -2.00 0.00 0.00 0.00 0.00 0.00 61.98 60.65 1pdx s VAL 6 Cb -0.21 -2.93 0.00 0.00 0.00 0.00 0.00 36.38 33.23 1pdx s VAL 6 CO 0.48 0.00 0.00 -1.54 0.00 0.00 0.00 175.10 174.04 1pdx n SER 7 N -0.89 0.25 -0.03 3.32 3.41 0.71 -1.25 113.62 119.14 1pdx n SER 7 Ca -0.04 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.48 1pdx n SER 7 Cb 0.67 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.48 1pdx n SER 7 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 1pdx n HIS 8 N 0.00 0.93 0.94 7.33 -0.00 -1.12 -3.45 115.22 119.86 1pdx n HIS 8 Ca 0.00 0.33 0.12 0.00 -0.00 0.00 0.00 57.72 58.17 1pdx n HIS 8 Cb 0.00 -1.17 0.17 0.00 -0.00 0.00 0.00 29.99 28.99 1pdx n HIS 8 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 176.34 175.94 1pdx n ASP 9 N -3.03 0.59 0.00 0.41 5.68 -1.26 -4.93 116.55 114.01 1pdx n ASP 9 Ca -0.18 -0.33 0.00 0.00 -0.50 0.00 0.00 54.79 53.77 1pdx n ASP 9 Cb 1.06 0.40 0.00 0.00 -1.14 0.00 0.00 41.12 41.44 1pdx n ASP 9 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1pdx n GLY 10 N 1.48 0.95 3.72 6.12 0.00 -1.25 -5.07 105.19 111.14 1pdx n GLY 10 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 1pdx n GLY 10 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1pdx s THR 11 N -2.00 2.54 0.47 2.61 2.01 -1.26 -4.26 115.64 115.75 1pdx s THR 11 Ca 0.00 0.39 0.03 0.00 0.31 0.00 0.00 61.69 62.42 1pdx s THR 11 Cb 0.00 -3.25 -0.03 0.00 0.01 0.00 0.00 72.50 69.23 1pdx s THR 11 CO 0.00 0.03 0.02 -0.13 -0.69 0.00 0.00 174.62 173.85 1pdx s ARG 12 N 1.09 2.09 0.40 4.92 3.00 -1.26 0.25 118.95 129.45 1pdx s ARG 12 Ca 0.70 -2.28 0.05 0.00 0.00 0.00 0.00 55.73 54.20 1pdx s ARG 12 Cb -0.45 -1.47 -0.02 0.00 0.00 0.00 0.00 34.95 33.02 1pdx s ARG 12 CO 0.32 -0.28 0.18 -0.98 0.00 0.00 0.00 175.30 174.54 1pdx s ARG 13 N -3.82 1.92 -0.25 3.54 3.03 -0.08 -4.94 118.95 118.36 1pdx s ARG 13 Ca 0.16 -2.17 -0.02 0.00 2.03 0.00 0.00 55.73 55.74 1pdx s ARG 13 Cb 0.04 -0.34 0.14 0.00 -1.03 0.00 0.00 34.95 33.77 1pdx s ARG 13 CO 0.09 -0.56 0.39 -1.21 -1.13 0.00 0.00 175.30 172.87 1pdx s GLU 14 N -3.61 0.36 0.00 3.89 2.02 -1.25 -3.03 118.70 117.09 1pdx s GLU 14 Ca 0.27 0.46 0.00 0.00 0.02 0.00 0.00 54.97 55.73 1pdx s GLU 14 Cb 0.02 -0.43 0.00 0.00 0.10 0.00 0.00 34.13 33.82 1pdx s GLU 14 CO 0.18 -0.72 0.00 1.28 0.02 0.00 0.00 175.26 176.03 1pdx n LEU 15 N 5.36 0.00 -3.11 1.80 4.77 0.14 -4.88 117.00 121.09 1pdx n LEU 15 Ca -0.03 0.00 -0.20 0.00 -0.03 0.00 0.00 56.01 55.75 1pdx n LEU 15 Cb 0.50 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.55 1pdx n LEU 15 CO 0.04 -0.21 -0.19 -0.67 -1.33 0.00 0.00 177.39 175.04 1pdx n ASP 16 N -1.26 -0.30 -4.68 -1.43 2.03 -1.26 -2.19 116.55 107.46 1pdx n ASP 16 Ca 0.00 -2.87 -0.40 0.00 0.52 0.00 0.00 54.79 52.04 1pdx n ASP 16 Cb 0.00 -0.16 -0.05 0.00 -0.72 0.00 0.00 41.12 40.19 1pdx n ASP 16 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1pdx s VAL 17 N -1.01 5.02 0.57 5.18 1.01 -0.52 -4.50 120.40 126.14 1pdx s VAL 17 Ca 0.35 1.29 -0.03 0.00 0.00 0.00 0.00 61.98 63.59 1pdx s VAL 17 Cb 0.21 -3.99 0.12 0.00 0.00 0.00 0.00 36.38 32.72 1pdx s VAL 17 CO -0.13 0.14 0.78 0.00 0.00 0.00 0.00 175.10 175.90 1pdx n ALA 18 N 4.70 -0.17 -1.76 5.51 0.00 -1.26 0.29 120.51 127.82 1pdx n ALA 18 Ca -0.01 -1.37 -0.42 0.00 0.00 0.00 0.00 53.44 51.64 1pdx n ALA 18 Cb 0.50 0.16 -0.03 0.00 0.00 0.00 0.00 19.45 20.08 1pdx n ALA 18 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1pdx s ASP 19 N -4.06 6.34 0.00 0.00 -4.77 0.17 -1.43 116.67 112.92 1pdx s ASP 19 Ca 0.49 2.41 0.00 0.00 -3.30 0.00 0.00 52.55 52.15 1pdx s ASP 19 Cb -0.02 -2.53 0.00 0.00 -1.09 0.00 0.00 42.92 39.28 1pdx s ASP 19 CO 0.33 -1.17 0.00 0.61 0.70 0.00 0.00 175.17 175.64 1pdx n GLY 20 N 4.65 2.36 3.86 2.12 0.00 -1.24 -4.98 105.19 111.96 1pdx n GLY 20 Ca 0.21 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.90 1pdx n GLY 20 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pdx s VAL 21 N -2.23 4.83 -0.18 1.61 1.01 -0.51 -4.89 120.40 120.04 1pdx s VAL 21 Ca 0.00 0.68 -0.14 0.00 0.00 0.00 0.00 61.98 62.52 1pdx s VAL 21 Cb 0.00 -3.63 -0.05 0.00 0.00 0.00 0.00 36.38 32.71 1pdx s VAL 21 CO 0.00 -0.09 0.30 -0.94 0.00 0.00 0.00 175.10 174.38 1pdx s SER 22 N -2.28 6.41 0.53 3.32 1.04 -1.26 -1.15 113.70 120.32 1pdx s SER 22 Ca 0.49 0.47 0.46 0.00 0.48 0.00 0.00 55.95 57.85 1pdx s SER 22 Cb -0.11 -2.19 1.67 0.00 0.10 0.00 0.00 66.02 65.49 1pdx s SER 22 CO 0.20 0.06 1.60 -0.07 0.98 0.00 0.00 173.24 176.01 1pdx h LEU 23 N 6.95 0.04 -0.50 2.42 3.38 -1.03 2.60 115.31 129.18 1pdx h LEU 23 Ca -0.40 0.03 -0.14 0.00 0.09 0.00 0.00 57.88 57.46 1pdx h LEU 23 Cb 1.16 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.93 1pdx h LEU 23 CO 0.74 -0.05 -0.30 -0.03 0.09 0.00 0.00 178.44 178.90 1pdx h MET 24 N 0.01 0.91 0.35 1.13 1.85 -1.18 0.80 114.93 118.80 1pdx h MET 24 Ca 0.89 -0.43 -0.01 0.00 -0.61 0.00 0.00 59.70 59.54 1pdx h MET 24 Cb 3.43 -0.01 -0.01 0.00 0.43 0.00 0.00 31.60 35.45 1pdx h MET 24 CO -0.10 1.08 -0.25 0.37 -0.40 0.00 0.00 176.91 177.61 1pdx h GLN 25 N 0.77 -0.55 -0.13 0.39 4.15 0.43 0.52 115.11 120.68 1pdx h GLN 25 Ca 0.08 0.04 0.05 0.00 0.77 0.00 0.00 58.65 59.59 1pdx h GLN 25 Cb 0.87 0.13 -0.07 0.00 0.21 0.00 0.00 27.48 28.62 1pdx h GLN 25 CO 0.08 -0.37 -0.37 0.00 -1.93 0.00 0.00 178.83 176.24 1pdx h ALA 26 N -1.46 -0.47 -0.95 3.38 0.00 -1.46 -1.06 119.26 117.23 1pdx h ALA 26 Ca -0.05 0.01 0.26 0.00 0.00 0.00 0.00 54.91 55.13 1pdx h ALA 26 Cb 0.47 0.70 -0.13 0.00 0.00 0.00 0.00 17.79 18.83 1pdx h ALA 26 CO 0.02 -0.86 0.48 0.00 0.00 0.00 0.00 179.25 178.89 1pdx h ALA 27 N 0.28 1.65 0.00 0.00 0.00 -0.71 2.12 119.26 122.60 1pdx h ALA 27 Ca 0.09 0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.16 1pdx h ALA 27 Cb 0.59 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.51 1pdx h ALA 27 CO -0.38 -0.39 0.00 0.28 0.00 0.00 0.00 179.25 178.76 1pdx n VAL 28 N -5.02 0.00 -0.08 0.00 0.31 0.16 0.14 118.33 113.84 1pdx n VAL 28 Ca 0.26 0.00 -0.08 0.00 -0.01 0.00 0.00 64.34 64.51 1pdx n VAL 28 Cb 0.77 -0.48 -0.13 0.00 -0.91 0.00 0.00 33.84 33.09 1pdx n VAL 28 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1pdx n SER 29 N -0.96 1.01 -0.67 4.52 2.88 0.70 -4.34 113.62 116.77 1pdx n SER 29 Ca 0.21 -0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.86 1pdx n SER 29 Cb 0.10 0.90 0.08 0.00 -0.75 0.00 0.00 64.21 64.54 1pdx n SER 29 CO 0.00 0.00 0.00 -0.46 -1.23 0.00 0.00 175.04 173.35 1pdx n ASN 30 N -2.60 2.34 0.00 -3.46 0.23 -0.27 -4.93 115.26 106.57 1pdx n ASN 30 Ca -0.26 -1.68 0.00 0.00 -0.53 0.00 0.00 54.58 52.11 1pdx n ASN 30 Cb 1.03 0.25 0.00 0.00 -2.08 0.00 0.00 39.78 38.97 1pdx n ASN 30 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1pdx n GLY 31 N 1.38 0.63 0.09 4.83 0.00 -0.81 -4.97 105.19 106.33 1pdx n GLY 31 Ca 0.12 -0.77 -0.12 0.00 0.00 0.00 0.00 46.02 45.25 1pdx n GLY 31 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1pdx h ILE 32 N 0.00 1.26 -0.01 -0.61 2.04 0.91 -3.26 117.51 117.84 1pdx h ILE 32 Ca 0.00 -1.36 -0.39 0.00 1.00 0.00 0.00 64.86 64.11 1pdx h ILE 32 Cb 0.38 2.12 -0.03 0.00 -0.74 0.00 0.00 36.82 38.55 1pdx h ILE 32 CO 0.00 0.33 1.36 -1.22 0.00 0.00 0.00 178.15 178.62 1pdx n TYR 33 N -4.84 1.00 0.03 1.37 4.01 -1.10 -4.60 117.16 113.04 1pdx n TYR 33 Ca -0.08 -2.16 0.00 0.00 -0.16 0.00 0.00 57.90 55.50 1pdx n TYR 33 Cb 0.30 -1.97 0.01 0.00 -0.31 0.00 0.00 39.34 37.37 1pdx n TYR 33 CO 0.00 0.00 0.00 -0.40 -0.46 0.00 0.00 176.86 176.00 1pdx n ASP 34 N 2.93 0.00 -3.58 7.72 5.75 -1.23 -4.61 116.55 123.53 1pdx n ASP 34 Ca 0.58 0.36 0.00 0.00 -0.01 0.00 0.00 54.79 55.72 1pdx n ASP 34 Cb 0.63 -0.36 0.00 0.00 -1.03 0.00 0.00 41.12 40.36 1pdx n ASP 34 CO 0.00 0.00 0.00 2.30 -0.11 0.00 0.00 177.20 179.39 1pdx n ILE 35 N -1.36 0.00 -1.87 2.12 -0.00 -1.26 -4.99 119.36 111.99 1pdx n ILE 35 Ca 0.00 0.00 -0.30 0.00 -0.00 0.00 0.00 62.75 62.46 1pdx n ILE 35 Cb 0.01 0.00 0.16 0.00 -0.00 0.00 0.00 39.64 39.80 1pdx n ILE 35 CO 0.00 0.00 0.00 0.68 -0.00 0.00 0.00 176.55 177.23 1pdx s VAL 36 N 0.00 1.98 0.86 7.28 -7.23 -1.26 -5.06 120.40 116.97 1pdx s VAL 36 Ca 0.00 0.00 -0.13 0.00 -1.81 0.00 0.00 61.98 60.04 1pdx s VAL 36 Cb 0.00 -2.97 0.12 0.00 0.56 0.00 0.00 36.38 34.09 1pdx s VAL 36 CO 0.00 0.00 1.22 -0.83 -0.31 0.00 0.00 175.10 175.18 1pdx s GLY 37 N -4.72 1.65 0.00 2.32 0.00 -1.26 -5.07 107.32 100.23 1pdx s GLY 37 Ca 0.70 -0.81 0.00 0.00 0.00 0.00 0.00 44.72 44.61 1pdx s GLY 37 CO 0.52 -0.24 0.00 2.09 0.00 0.00 0.00 173.10 175.47 1pdx n ASP 38 N -3.47 0.00 -0.81 1.64 5.75 -1.26 -4.90 116.55 113.50 1pdx n ASP 38 Ca 0.10 0.00 0.09 0.00 -0.01 0.00 0.00 54.79 54.97 1pdx n ASP 38 Cb 0.60 0.00 0.26 0.00 -1.03 0.00 0.00 41.12 40.96 1pdx n ASP 38 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1pdx n GLY 40 N 1.25 0.62 1.07 0.00 0.00 -1.26 -1.95 105.19 104.93 1pdx n GLY 40 Ca 0.16 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.73 1pdx n GLY 40 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1pdx n GLY 41 N -1.31 0.75 0.30 -0.02 0.00 -1.26 -4.92 105.19 98.74 1pdx n GLY 41 Ca -0.13 0.00 0.06 0.00 0.00 0.00 0.00 46.02 45.95 1pdx n GLY 41 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1pdx n SER 42 N 0.00 0.88 -3.91 1.61 7.64 -0.82 -4.91 113.62 114.10 1pdx n SER 42 Ca 0.00 -1.83 -0.32 0.00 1.01 0.00 0.00 58.87 57.73 1pdx n SER 42 Cb 0.00 -0.09 0.00 0.00 -1.01 0.00 0.00 64.21 63.11 1pdx n SER 42 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pdx n ALA 43 N -0.10 -2.30 -1.92 -0.43 0.00 -1.26 -4.86 120.51 109.65 1pdx n ALA 43 Ca 0.09 -0.33 0.00 0.00 0.00 0.00 0.00 53.44 53.21 1pdx n ALA 43 Cb 0.16 -2.52 0.00 0.00 0.00 0.00 0.00 19.45 17.10 1pdx n ALA 43 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1pdx n SER 44 N -2.73 0.00 -2.39 0.00 2.88 -1.26 -4.97 113.62 105.15 1pdx n SER 44 Ca -0.20 -1.91 -0.09 0.00 -1.33 0.00 0.00 58.87 55.33 1pdx n SER 44 Cb 0.63 -0.18 -0.03 0.00 -0.75 0.00 0.00 64.21 63.89 1pdx n SER 44 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pdx n ALA 46 N -2.30 0.98 1.78 0.00 0.00 -1.25 -4.79 120.51 114.93 1pdx n ALA 46 Ca -0.06 -0.39 0.04 0.00 0.00 0.00 0.00 53.44 53.03 1pdx n ALA 46 Cb 0.22 0.00 0.21 0.00 0.00 0.00 0.00 19.45 19.88 1pdx n ALA 46 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 1pdx n THR 47 N 0.00 0.08 -1.24 0.00 -1.04 -0.74 -3.30 114.28 108.05 1pdx n THR 47 Ca 0.00 -0.09 0.05 0.00 -2.04 0.00 0.00 64.05 61.96 1pdx n THR 47 Cb 0.49 -0.02 0.20 0.00 -1.82 0.00 0.00 70.33 69.19 1pdx n THR 47 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1pdx s HIS 49 N -3.03 2.17 0.13 0.00 5.65 -1.21 -3.01 115.29 115.99 1pdx s HIS 49 Ca 0.40 0.21 -0.01 0.00 0.25 0.00 0.00 55.06 55.91 1pdx s HIS 49 Cb 0.35 -3.97 0.00 0.00 -1.18 0.00 0.00 32.58 27.78 1pdx s HIS 49 CO 0.02 -4.01 0.17 1.33 -0.65 0.00 0.00 174.74 171.61 1pdx n VAL 50 N 5.04 0.00 -3.60 0.89 0.24 -0.49 -4.30 118.33 116.11 1pdx n VAL 50 Ca 0.17 -0.65 -0.25 0.00 -2.04 0.00 0.00 64.34 61.57 1pdx n VAL 50 Cb 0.41 0.40 -0.17 0.00 -1.47 0.00 0.00 33.84 33.01 1pdx n VAL 50 CO 0.00 0.00 0.00 -0.31 -2.14 0.00 0.00 176.83 174.38 1pdx s TYR 51 N -4.22 0.12 0.16 6.34 2.02 0.76 -1.96 117.35 120.56 1pdx s TYR 51 Ca 0.11 -0.20 -0.30 0.00 -0.37 0.00 0.00 57.07 56.30 1pdx s TYR 51 Cb -0.00 -0.63 -0.07 0.00 -0.40 0.00 0.00 41.96 40.85 1pdx s TYR 51 CO 0.08 -0.50 0.99 0.08 -1.57 0.00 0.00 175.55 174.62 1pdx s VAL 52 N 2.17 4.26 0.90 0.71 1.01 -1.26 0.40 120.40 128.59 1pdx s VAL 52 Ca 0.03 1.98 -0.15 0.00 0.00 0.00 0.00 61.98 63.83 1pdx s VAL 52 Cb -0.16 -4.26 -0.07 0.00 0.00 0.00 0.00 36.38 31.89 1pdx s VAL 52 CO -0.09 0.35 -0.13 -0.46 0.00 0.00 0.00 175.10 174.77 1pdx n ASN 53 N 2.39 -3.77 0.00 3.32 2.04 0.31 -4.66 115.26 114.90 1pdx n ASN 53 Ca 0.01 0.33 0.10 0.00 -0.44 0.00 0.00 54.58 54.58 1pdx n ASN 53 Cb 0.48 -0.99 0.56 0.00 -2.53 0.00 0.00 39.78 37.30 1pdx n ASN 53 CO 0.00 0.00 0.00 -1.84 -0.44 0.00 0.00 177.26 174.98 1pdx n GLU 54 N 0.47 0.61 -0.15 -3.83 -0.00 -1.26 -2.29 120.64 114.18 1pdx n GLU 54 Ca 0.04 0.00 0.12 0.00 -0.00 0.00 0.00 57.16 57.31 1pdx n GLU 54 Cb 0.54 -1.49 0.23 0.00 -0.00 0.00 0.00 31.44 30.71 1pdx n GLU 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1pdx n ALA 55 N -0.99 2.44 -1.01 -1.84 0.00 -1.26 -4.21 120.51 113.64 1pdx n ALA 55 Ca 0.14 -0.88 0.00 0.00 0.00 0.00 0.00 53.44 52.70 1pdx n ALA 55 Cb 0.07 -0.90 0.00 0.00 0.00 0.00 0.00 19.45 18.61 1pdx n ALA 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1pdx n PHE 56 N 1.30 0.00 0.02 0.00 3.01 -0.97 -4.58 117.46 116.23 1pdx n PHE 56 Ca 0.18 0.00 -0.22 0.00 1.01 0.00 0.00 57.45 58.43 1pdx n PHE 56 Cb 0.57 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.90 1pdx n PHE 56 CO 0.00 0.00 0.00 1.79 1.01 0.00 0.00 176.76 179.56 1pdx h THR 57 N 2.34 0.68 -0.02 4.37 1.35 -1.70 -2.92 112.91 117.02 1pdx h THR 57 Ca 0.00 -2.38 0.00 0.00 -0.55 0.00 0.00 66.41 63.48 1pdx h THR 57 Cb 0.84 2.56 0.00 0.00 -1.73 0.00 0.00 68.15 69.81 1pdx h THR 57 CO 0.00 0.89 -0.17 -0.67 -0.25 0.00 0.00 175.52 175.32 1pdx n ASP 58 N -3.50 1.74 -0.14 5.36 -0.08 -1.26 -4.09 116.55 114.59 1pdx n ASP 58 Ca -0.30 -1.41 -0.27 0.00 -1.51 0.00 0.00 54.79 51.29 1pdx n ASP 58 Cb 1.05 0.13 -0.10 0.00 2.34 0.00 0.00 41.12 44.54 1pdx n ASP 58 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1pdx n LYS 59 N 0.11 0.60 -1.73 -0.67 5.02 -1.26 -4.94 118.16 115.30 1pdx n LYS 59 Ca 0.14 0.25 -0.30 0.00 -2.02 0.00 0.00 58.31 56.38 1pdx n LYS 59 Cb 0.42 -1.51 0.20 0.00 -0.02 0.00 0.00 35.03 34.12 1pdx n LYS 59 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1pdx s VAL 60 N -2.51 1.90 -0.37 -0.18 1.01 -1.10 -4.91 120.40 114.25 1pdx s VAL 60 Ca -0.38 0.00 -0.29 0.00 0.00 0.00 0.00 61.98 61.32 1pdx s VAL 60 Cb 0.13 -2.88 -0.00 0.00 0.00 0.00 0.00 36.38 33.63 1pdx s VAL 60 CO 0.52 0.00 1.61 -2.16 0.00 0.00 0.00 175.10 175.07 1pdx s PRO 61 N -5.78 3.46 -0.12 2.72 0.04 -1.26 -4.84 135.00 129.22 1pdx s PRO 61 Ca 0.73 1.19 -0.30 0.00 0.04 0.00 0.00 61.00 62.66 1pdx s PRO 61 Cb -0.05 -4.11 -0.36 0.00 0.04 0.00 0.00 34.50 30.01 1pdx s PRO 61 CO 0.54 -1.71 1.65 0.00 0.04 0.00 0.00 177.00 177.52 1pdx n ALA 62 N 9.54 0.82 -1.25 8.56 0.00 -1.26 -4.68 120.51 132.24 1pdx n ALA 62 Ca 0.20 -2.66 -0.47 0.00 0.00 0.00 0.00 53.44 50.51 1pdx n ALA 62 Cb 0.47 -3.71 -0.05 0.00 0.00 0.00 0.00 19.45 16.16 1pdx n ALA 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pdx n ALA 63 N 10.01 -2.96 -1.44 0.00 0.00 -1.26 -4.94 120.51 119.92 1pdx n ALA 63 Ca 0.46 0.46 0.00 0.00 0.00 0.00 0.00 53.44 54.36 1pdx n ALA 63 Cb 0.42 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 18.41 1pdx n ALA 63 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1pdx n ASN 64 N 1.47 0.00 -0.30 0.00 6.94 -1.26 -4.49 115.26 117.62 1pdx n ASN 64 Ca 0.16 0.00 0.31 0.00 -0.02 0.00 0.00 54.58 55.03 1pdx n ASN 64 Cb 0.13 0.00 0.47 0.00 -2.36 0.00 0.00 39.78 38.02 1pdx n ASN 64 CO 0.00 0.00 0.00 -1.84 -1.03 0.00 0.00 177.26 174.39 1pdx n GLU 65 N 0.00 0.01 0.00 -3.83 0.28 -1.26 -1.31 120.64 114.52 1pdx n GLU 65 Ca 0.00 0.93 0.00 0.00 -0.16 0.00 0.00 57.16 57.93 1pdx n GLU 65 Cb 0.00 -2.28 0.00 0.00 1.43 0.00 0.00 31.44 30.59 1pdx n GLU 65 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1pdx n ARG 66 N -3.20 0.00 0.05 3.44 5.12 -1.26 0.21 116.66 121.02 1pdx n ARG 66 Ca 0.25 0.63 -0.13 0.00 -1.93 0.00 0.00 57.85 56.68 1pdx n ARG 66 Cb 1.49 -1.45 -0.09 0.00 -1.16 0.00 0.00 32.46 31.24 1pdx n ARG 66 CO 0.00 0.00 0.00 1.49 -1.93 0.00 0.00 177.63 177.19 1pdx h GLU 67 N 0.00 -0.13 -0.69 5.56 4.22 -1.47 -2.58 114.58 119.50 1pdx h GLU 67 Ca 0.00 0.01 0.20 0.00 0.08 0.00 0.00 59.36 59.65 1pdx h GLU 67 Cb 0.00 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.25 1pdx h GLU 67 CO 0.00 0.23 0.92 0.82 -2.18 0.00 0.00 179.01 178.80 1pdx h ILE 68 N -0.50 0.10 0.00 2.32 5.03 -1.23 1.04 117.51 124.27 1pdx h ILE 68 Ca -0.01 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.73 1pdx h ILE 68 Cb 0.41 0.23 0.00 0.00 -3.03 0.00 0.00 36.82 34.44 1pdx h ILE 68 CO 0.02 0.00 0.00 0.61 -0.68 0.00 0.00 178.15 178.10 1pdx n GLY 69 N -1.60 1.37 0.32 5.37 0.00 0.13 -1.32 105.19 109.46 1pdx n GLY 69 Ca 0.15 0.00 0.30 0.00 0.00 0.00 0.00 46.02 46.47 1pdx n GLY 69 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 173.32 174.47 1pdx n MET 70 N -0.49 -0.06 0.19 1.61 -0.00 -1.08 0.22 117.12 117.51 1pdx n MET 70 Ca 0.00 1.37 -0.15 0.00 -0.00 0.00 0.00 57.70 58.92 1pdx n MET 70 Cb 0.00 -2.43 -0.08 0.00 -0.00 0.00 0.00 33.22 30.71 1pdx n MET 70 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 175.97 177.22 1pdx h LEU 71 N 0.00 -0.37 -2.35 3.17 7.12 0.97 0.52 115.31 124.37 1pdx h LEU 71 Ca 0.82 -0.04 0.02 0.00 0.13 0.00 0.00 57.88 58.80 1pdx h LEU 71 Cb 2.13 0.10 -0.00 0.00 -0.53 0.00 0.00 40.66 42.36 1pdx h LEU 71 CO -0.77 -0.19 0.21 -0.08 -0.13 0.00 0.00 178.44 177.47 1pdx h GLU 72 N -0.52 0.00 0.06 1.25 4.57 0.40 -1.17 114.58 119.16 1pdx h GLU 72 Ca -0.04 0.00 -0.13 0.00 -1.18 0.00 0.00 59.36 58.00 1pdx h GLU 72 Cb 0.39 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.99 1pdx h GLU 72 CO 0.07 0.00 -0.55 0.00 -1.18 0.00 0.00 179.01 177.35 1pdx n VAL 74 N -4.28 0.00 -1.81 0.00 0.24 -0.11 -4.88 118.33 107.48 1pdx n VAL 74 Ca -0.12 -0.47 -0.07 0.00 -2.04 0.00 0.00 64.34 61.64 1pdx n VAL 74 Cb 0.68 0.00 0.12 0.00 -1.47 0.00 0.00 33.84 33.17 1pdx n VAL 74 CO 0.00 0.00 0.00 0.41 -2.14 0.00 0.00 176.83 175.10 1pdx n THR 75 N -2.37 2.31 -3.23 3.34 -1.04 -1.25 -5.01 114.28 107.03 1pdx n THR 75 Ca -0.02 -3.64 0.00 0.00 -2.04 0.00 0.00 64.05 58.35 1pdx n THR 75 Cb 0.53 -0.60 0.00 0.00 -1.82 0.00 0.00 70.33 68.44 1pdx n THR 75 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1pdx n ALA 76 N -0.91 0.00 -0.22 2.41 0.00 -1.24 -4.76 120.51 115.79 1pdx n ALA 76 Ca 0.30 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.63 1pdx n ALA 76 Cb 0.82 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.24 1pdx n ALA 76 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1pdx n GLU 77 N -0.09 0.00 -1.33 0.00 2.13 -1.26 -4.88 120.64 115.21 1pdx n GLU 77 Ca 0.00 -0.54 -0.35 0.00 0.66 0.00 0.00 57.16 56.93 1pdx n GLU 77 Cb 0.00 -1.96 0.10 0.00 0.27 0.00 0.00 31.44 29.85 1pdx n GLU 77 CO 0.00 0.00 0.00 -0.11 -0.41 0.00 0.00 177.13 176.61 1pdx n LEU 78 N 5.58 4.18 -4.46 4.31 7.94 -1.26 -4.99 117.00 128.30 1pdx n LEU 78 Ca 0.11 0.66 -0.24 0.00 -1.11 0.00 0.00 56.01 55.43 1pdx n LEU 78 Cb 0.11 -1.46 -0.08 0.00 0.53 0.00 0.00 43.42 42.51 1pdx n LEU 78 CO 0.59 -1.77 -0.19 -0.54 -1.11 0.00 0.00 177.39 174.38 1pdx s LYS 79 N -3.61 1.86 0.32 1.96 -0.14 -1.26 -4.96 119.74 113.91 1pdx s LYS 79 Ca 0.75 -2.12 0.15 0.00 -1.36 0.00 0.00 55.97 53.39 1pdx s LYS 79 Cb -0.33 -0.44 0.46 0.00 -1.68 0.00 0.00 37.83 35.85 1pdx s LYS 79 CO 0.49 -0.49 1.64 -1.00 -0.76 0.00 0.00 175.35 175.23 1pdx h PRO 80 N 1.89 0.00 -0.36 -1.68 0.13 -2.00 -2.88 132.00 127.10 1pdx h PRO 80 Ca -0.34 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.79 1pdx h PRO 80 Cb 1.26 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.39 1pdx h PRO 80 CO 0.54 0.51 0.00 0.27 -0.23 0.00 0.00 178.00 179.09 1pdx n ASN 81 N -3.58 3.49 -4.40 1.44 0.23 -1.26 -5.03 115.26 106.14 1pdx n ASN 81 Ca -0.00 -2.39 -0.41 0.00 -0.53 0.00 0.00 54.58 51.25 1pdx n ASN 81 Cb 0.59 -0.38 0.01 0.00 -2.08 0.00 0.00 39.78 37.92 1pdx n ASN 81 CO 0.00 0.00 0.00 -0.24 -0.93 0.00 0.00 177.26 176.09 1pdx n SER 82 N 0.27 -1.59 -3.58 0.53 2.88 -1.09 -4.09 113.62 106.95 1pdx n SER 82 Ca 0.17 0.83 -0.07 0.00 -1.33 0.00 0.00 58.87 58.47 1pdx n SER 82 Cb 0.64 -1.05 -0.02 0.00 -0.75 0.00 0.00 64.21 63.03 1pdx n SER 82 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 1pdx s ARG 83 N -1.51 0.90 -0.26 -1.46 0.52 -0.83 -4.86 118.95 111.45 1pdx s ARG 83 Ca 0.63 -0.40 -0.11 0.00 -0.52 0.00 0.00 55.73 55.33 1pdx s ARG 83 Cb -0.56 0.37 -0.05 0.00 0.52 0.00 0.00 34.95 35.23 1pdx s ARG 83 CO 0.59 -0.40 0.21 -0.51 0.02 0.00 0.00 175.30 175.21 1pdx s LEU 84 N -2.62 4.07 0.63 2.53 2.01 -1.26 -1.40 118.68 122.64 1pdx s LEU 84 Ca 0.07 0.11 0.19 0.00 0.01 0.00 0.00 54.13 54.52 1pdx s LEU 84 Cb -0.01 -2.17 0.79 0.00 0.01 0.00 0.00 46.19 44.81 1pdx s LEU 84 CO -0.06 -0.01 1.35 0.00 1.01 0.00 0.00 176.35 178.64 1pdx n GLN 87 N -0.59 1.92 -3.85 0.00 1.13 0.70 -4.94 117.38 111.75 1pdx n GLN 87 Ca 0.13 -1.15 -0.36 0.00 -1.94 0.00 0.00 57.00 53.68 1pdx n GLN 87 Cb 0.10 -0.87 -0.13 0.00 0.11 0.00 0.00 30.24 29.45 1pdx n GLN 87 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1pdx s ILE 88 N -0.67 3.16 -0.02 5.09 -1.09 -1.21 -4.23 121.20 122.23 1pdx s ILE 88 Ca 0.00 -1.56 -0.25 0.00 -2.23 0.00 0.00 60.65 56.61 1pdx s ILE 88 Cb 0.00 -2.92 -0.04 0.00 -1.58 0.00 0.00 42.46 37.92 1pdx s ILE 88 CO 0.00 -0.29 0.77 -0.63 -1.23 0.00 0.00 174.94 173.56 1pdx s ILE 89 N 1.23 4.91 -0.38 2.92 -1.09 -1.26 -1.29 121.20 126.25 1pdx s ILE 89 Ca -0.01 1.61 -0.27 0.00 -2.23 0.00 0.00 60.65 59.75 1pdx s ILE 89 Cb -0.21 -4.11 0.02 0.00 -1.58 0.00 0.00 42.46 36.58 1pdx s ILE 89 CO -0.02 0.27 0.99 -0.32 -1.23 0.00 0.00 174.94 174.64 1pdx s MET 90 N 0.55 3.85 0.56 2.79 1.75 -0.30 -4.32 119.30 124.18 1pdx s MET 90 Ca 0.40 0.65 -0.01 0.00 -1.25 0.00 0.00 55.69 55.48 1pdx s MET 90 Cb -0.19 -3.82 0.11 0.00 2.84 0.00 0.00 34.83 33.78 1pdx s MET 90 CO 0.21 -1.03 0.77 0.25 -0.65 0.00 0.00 175.02 174.58 1pdx n THR 91 N 6.13 0.00 0.78 10.11 -2.24 -1.26 0.45 114.28 128.25 1pdx n THR 91 Ca 0.09 -1.16 0.12 0.00 -2.27 0.00 0.00 64.05 60.84 1pdx n THR 91 Cb 0.48 -1.06 0.28 0.00 -2.10 0.00 0.00 70.33 67.93 1pdx n THR 91 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 1pdx n PRO 92 N -2.45 0.15 0.03 -0.78 -0.04 -1.26 -3.46 135.00 127.20 1pdx n PRO 92 Ca 0.12 0.06 -0.12 0.00 -0.04 0.00 0.00 63.50 63.52 1pdx n PRO 92 Cb 0.45 -1.61 -0.14 0.00 -0.04 0.00 0.00 33.50 32.16 1pdx n PRO 92 CO 0.00 0.00 0.00 1.05 -0.04 0.00 0.00 175.50 176.51 1pdx h GLU 93 N 0.00 0.11 -1.35 0.54 4.11 -1.99 -3.31 114.58 112.70 1pdx h GLU 93 Ca 0.00 -0.19 -0.29 0.00 0.07 0.00 0.00 59.36 58.95 1pdx h GLU 93 Cb 0.63 0.07 -0.14 0.00 0.50 0.00 0.00 28.75 29.81 1pdx h GLU 93 CO 0.00 0.90 0.38 1.28 0.07 0.00 0.00 179.01 181.63 1pdx n LEU 94 N -3.30 5.87 -4.55 3.06 4.77 -1.22 -4.90 117.00 116.72 1pdx n LEU 94 Ca -0.13 -3.01 -0.36 0.00 -0.03 0.00 0.00 56.01 52.48 1pdx n LEU 94 Cb 1.02 -0.92 -0.03 0.00 -2.33 0.00 0.00 43.42 41.16 1pdx n LEU 94 CO 0.48 1.06 1.92 1.51 -1.33 0.00 0.00 177.39 181.03 1pdx s ASP 95 N 0.11 4.60 0.00 -1.43 -4.77 -1.25 -2.84 116.67 111.10 1pdx s ASP 95 Ca 0.29 0.89 0.00 0.00 -3.30 0.00 0.00 52.55 50.43 1pdx s ASP 95 Cb 0.23 -2.51 0.00 0.00 -1.09 0.00 0.00 42.92 39.56 1pdx s ASP 95 CO 0.01 -2.79 0.00 0.61 0.70 0.00 0.00 175.17 173.70 1pdx n GLY 96 N 5.95 1.93 3.59 2.12 0.00 -0.02 -4.52 105.19 114.24 1pdx n GLY 96 Ca 0.33 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.05 1pdx n GLY 96 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1pdx s ILE 97 N -1.93 2.02 -0.15 -0.61 2.07 -0.58 -4.76 121.20 117.24 1pdx s ILE 97 Ca 0.00 0.01 -0.02 0.00 -1.41 0.00 0.00 60.65 59.23 1pdx s ILE 97 Cb 0.00 -2.01 0.05 0.00 0.13 0.00 0.00 42.46 40.62 1pdx s ILE 97 CO 0.00 -0.01 0.00 -0.69 -1.91 0.00 0.00 174.94 172.33 1pdx s VAL 98 N -2.54 0.67 0.15 4.00 1.01 -1.26 -1.10 120.40 121.33 1pdx s VAL 98 Ca 0.68 -0.41 0.03 0.00 0.00 0.00 0.00 61.98 62.28 1pdx s VAL 98 Cb -0.24 -0.99 -0.04 0.00 0.00 0.00 0.00 36.38 35.12 1pdx s VAL 98 CO 0.61 0.01 0.22 -0.69 0.00 0.00 0.00 175.10 175.26 1pdx s VAL 99 N 1.82 5.01 -0.14 2.92 1.01 -0.38 0.12 120.40 130.74 1pdx s VAL 99 Ca 0.01 -0.82 0.01 0.00 0.00 0.00 0.00 61.98 61.18 1pdx s VAL 99 Cb -0.15 -3.56 0.02 0.00 0.00 0.00 0.00 36.38 32.68 1pdx s VAL 99 CO -0.07 -0.09 -0.18 -1.81 0.00 0.00 0.00 175.10 172.95 1pdx s ASP 100 N -3.15 2.82 -0.13 3.32 1.01 1.30 0.23 116.67 122.07 1pdx s ASP 100 Ca 0.33 -0.53 -0.10 0.00 0.71 0.00 0.00 52.55 52.96 1pdx s ASP 100 Cb -0.11 -1.28 -0.05 0.00 1.01 0.00 0.00 42.92 42.49 1pdx s ASP 100 CO 0.26 0.01 0.20 -0.69 0.21 0.00 0.00 175.17 175.17 1pdx s VAL 101 N 1.12 5.39 0.69 -1.27 1.01 -0.38 0.27 120.40 127.22 1pdx s VAL 101 Ca -0.02 0.35 -0.03 0.00 0.00 0.00 0.00 61.98 62.28 1pdx s VAL 101 Cb -0.14 -3.50 0.09 0.00 0.00 0.00 0.00 36.38 32.83 1pdx s VAL 101 CO -0.06 0.54 0.96 -2.16 0.00 0.00 0.00 175.10 174.38 1pdx s PRO 102 N -0.51 1.97 0.13 2.72 0.04 -1.26 -2.78 135.00 135.31 1pdx s PRO 102 Ca 0.15 -0.75 0.23 0.00 0.04 0.00 0.00 61.00 60.67 1pdx s PRO 102 Cb -0.13 -2.30 0.09 0.00 0.04 0.00 0.00 34.50 32.21 1pdx s PRO 102 CO 0.04 -1.26 1.08 -0.40 0.04 0.00 0.00 177.00 176.51 1pdx n ASP 103 N -2.79 0.70 -3.89 6.66 5.75 -1.26 -4.36 116.55 117.36 1pdx n ASP 103 Ca 0.11 0.11 -0.35 0.00 -0.01 0.00 0.00 54.79 54.65 1pdx n ASP 103 Cb 0.60 0.55 -0.05 0.00 -1.03 0.00 0.00 41.12 41.18 1pdx n ASP 103 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1pdx n ARG 104 N -2.31 3.03 -2.13 0.11 5.12 -1.26 -4.91 116.66 114.30 1pdx n ARG 104 Ca 0.01 -4.56 -0.39 0.00 -1.93 0.00 0.00 57.85 50.99 1pdx n ARG 104 Cb 0.49 -2.39 0.02 0.00 -1.16 0.00 0.00 32.46 29.42 1pdx n ARG 104 CO 0.00 0.00 0.00 1.04 -1.93 0.00 0.00 177.63 176.74 1pdx n GLN 105 N 1.65 3.77 0.00 5.56 6.02 -1.26 -3.62 117.38 129.50 1pdx n GLN 105 Ca 0.25 -3.80 0.10 0.00 -0.01 0.00 0.00 57.00 53.54 1pdx n GLN 105 Cb 0.37 -2.35 0.58 0.00 1.02 0.00 0.00 30.24 29.86 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 -1.01 0.00 0.00 177.06 173.38