#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 4.68 -0.02 1.43 3.01 -1.26 -1.23 119.74 126.35 1pdx s LYS 2 Ca 0.00 1.45 0.01 0.00 -1.01 0.00 0.00 55.97 56.42 1pdx s LYS 2 Cb 0.00 -3.03 0.01 0.00 -1.01 0.00 0.00 37.83 33.81 1pdx s LYS 2 CO 0.00 0.35 -0.03 0.08 0.51 0.00 0.00 175.35 176.26 1pdx s VAL 3 N -1.39 0.35 -0.35 3.17 1.01 -1.16 -0.69 120.40 121.35 1pdx s VAL 3 Ca 0.46 -0.09 0.00 0.00 0.00 0.00 0.00 61.98 62.36 1pdx s VAL 3 Cb -0.23 -0.37 0.14 0.00 0.00 0.00 0.00 36.38 35.92 1pdx s VAL 3 CO 0.29 0.15 0.24 -0.69 0.00 0.00 0.00 175.10 175.09 1pdx s VAL 4 N 0.54 -0.00 0.66 2.92 1.01 0.10 0.21 120.40 125.83 1pdx s VAL 4 Ca -0.06 -1.41 -0.15 0.00 0.00 0.00 0.00 61.98 60.36 1pdx s VAL 4 Cb -0.09 -1.00 0.00 0.00 0.00 0.00 0.00 36.38 35.28 1pdx s VAL 4 CO -0.01 -0.86 1.12 -0.31 0.00 0.00 0.00 175.10 175.04 1pdx s TYR 5 N 1.31 2.57 0.44 5.22 1.51 -1.16 -1.34 117.35 125.91 1pdx s TYR 5 Ca 0.16 1.56 0.05 0.00 -1.01 0.00 0.00 57.07 57.83 1pdx s TYR 5 Cb -0.20 -3.21 -0.05 0.00 -0.11 0.00 0.00 41.96 38.39 1pdx s TYR 5 CO -0.06 -1.77 0.06 0.08 -1.11 0.00 0.00 175.55 172.75 1pdx s VAL 6 N -2.27 1.81 0.00 0.71 1.01 0.60 -0.86 120.40 121.40 1pdx s VAL 6 Ca 0.68 -1.92 0.00 0.00 0.00 0.00 0.00 61.98 60.74 1pdx s VAL 6 Cb -0.22 -2.73 0.00 0.00 0.00 0.00 0.00 36.38 33.43 1pdx s VAL 6 CO 0.41 0.00 0.00 -1.54 0.00 0.00 0.00 175.10 173.97 1pdx n SER 7 N -1.14 0.67 0.00 3.32 3.41 0.70 -1.22 113.62 119.37 1pdx n SER 7 Ca -0.08 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.46 1pdx n SER 7 Cb 0.66 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 64.48 1pdx n SER 7 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 175.04 175.33 1pdx h HIS 8 N 0.00 0.00 0.00 7.33 -0.00 -1.69 -3.29 115.15 117.51 1pdx h HIS 8 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 1pdx h HIS 8 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.41 1pdx h HIS 8 CO 0.00 0.97 -0.66 -0.40 -0.00 0.00 0.00 177.93 177.84 1pdx n ASP 9 N -3.10 0.60 0.00 2.45 5.68 -1.26 -4.93 116.55 115.99 1pdx n ASP 9 Ca -0.13 -0.31 0.00 0.00 -0.50 0.00 0.00 54.79 53.86 1pdx n ASP 9 Cb 1.01 0.42 0.00 0.00 -1.14 0.00 0.00 41.12 41.41 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 1.46 0.95 3.73 6.12 0.00 -1.24 -5.08 105.19 111.13 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 2.70 0.50 2.61 2.01 -1.26 -4.26 115.64 115.94 1pdx s THR 11 Ca 0.00 0.53 0.01 0.00 0.31 0.00 0.00 61.69 62.54 1pdx s THR 11 Cb 0.00 -3.34 -0.01 0.00 0.01 0.00 0.00 72.50 69.16 1pdx s THR 11 CO 0.00 0.05 0.01 -0.13 -0.69 0.00 0.00 174.62 173.87 1pdx s ARG 12 N 0.71 2.18 0.35 4.92 3.00 -1.26 0.25 118.95 129.11 1pdx s ARG 12 Ca 0.66 -2.39 0.05 0.00 0.00 0.00 0.00 55.73 54.06 1pdx s ARG 12 Cb -0.42 -1.44 -0.03 0.00 0.00 0.00 0.00 34.95 33.05 1pdx s ARG 12 CO 0.34 -0.38 0.20 -0.98 0.00 0.00 0.00 175.30 174.48 1pdx s ARG 13 N -3.86 1.78 -0.22 3.54 3.03 -0.04 -4.94 118.95 118.25 1pdx s ARG 13 Ca 0.07 -2.05 -0.04 0.00 2.03 0.00 0.00 55.73 55.74 1pdx s ARG 13 Cb 0.02 -0.11 0.11 0.00 -1.03 0.00 0.00 34.95 33.94 1pdx s ARG 13 CO 0.04 -0.54 0.36 -1.21 -1.13 0.00 0.00 175.30 172.81 1pdx s GLU 14 N -3.64 0.30 0.00 3.89 8.01 -1.25 -2.98 118.70 123.03 1pdx s GLU 14 Ca 0.33 0.64 0.00 0.00 0.01 0.00 0.00 54.97 55.95 1pdx s GLU 14 Cb 0.03 -0.32 0.00 0.00 -4.31 0.00 0.00 34.13 29.53 1pdx s GLU 14 CO 0.20 -0.51 0.00 1.28 0.01 0.00 0.00 175.26 176.24 1pdx n LEU 15 N 5.36 0.00 -2.95 1.80 4.77 0.13 -4.91 117.00 121.21 1pdx n LEU 15 Ca -0.05 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.80 1pdx n LEU 15 Cb 0.50 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.57 1pdx n LEU 15 CO 0.04 0.00 -0.01 -0.67 -1.33 0.00 0.00 177.39 175.42 1pdx n ASP 16 N 0.00 -2.18 -4.62 -1.43 -0.08 -1.25 -2.98 116.55 104.01 1pdx n ASP 16 Ca 0.00 -2.87 -0.41 0.00 -1.51 0.00 0.00 54.79 50.00 1pdx n ASP 16 Cb 0.00 0.95 -0.06 0.00 2.34 0.00 0.00 41.12 44.36 1pdx n ASP 16 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 1pdx s VAL 17 N 0.36 4.91 0.44 5.18 1.01 -0.36 -4.42 120.40 127.52 1pdx s VAL 17 Ca 0.32 1.16 -0.02 0.00 0.00 0.00 0.00 61.98 63.43 1pdx s VAL 17 Cb 0.09 -4.02 0.09 0.00 0.00 0.00 0.00 36.38 32.54 1pdx s VAL 17 CO -0.14 -0.08 0.60 0.00 0.00 0.00 0.00 175.10 175.47 1pdx n ALA 18 N 5.90 -0.11 -1.90 5.51 0.00 -1.26 0.47 120.51 129.12 1pdx n ALA 18 Ca 0.01 -1.06 -0.43 0.00 0.00 0.00 0.00 53.44 51.97 1pdx n ALA 18 Cb 0.48 0.13 -0.03 0.00 0.00 0.00 0.00 19.45 20.04 1pdx n ALA 18 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1pdx s ASP 19 N -3.36 6.14 0.00 0.00 1.01 0.25 -0.95 116.67 119.77 1pdx s ASP 19 Ca 0.38 1.87 0.00 0.00 0.71 0.00 0.00 52.55 55.51 1pdx s ASP 19 Cb -0.02 -2.53 0.00 0.00 1.01 0.00 0.00 42.92 41.39 1pdx s ASP 19 CO 0.25 -1.42 0.00 0.61 0.21 0.00 0.00 175.17 174.83 1pdx n GLY 20 N 4.96 1.97 3.82 0.21 0.00 -1.24 -5.00 105.19 109.89 1pdx n GLY 20 Ca 0.22 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.22 5.35 0.03 1.61 1.01 -0.12 -4.93 120.40 121.13 1pdx s VAL 21 Ca 0.00 0.41 -0.10 0.00 0.00 0.00 0.00 61.98 62.29 1pdx s VAL 21 Cb 0.00 -3.52 -0.05 0.00 0.00 0.00 0.00 36.38 32.80 1pdx s VAL 21 CO 0.00 0.54 0.35 -0.94 0.00 0.00 0.00 175.10 175.05 1pdx s SER 22 N -0.51 6.62 0.59 3.32 1.04 -1.26 -1.10 113.70 122.40 1pdx s SER 22 Ca 0.16 0.75 0.31 0.00 0.48 0.00 0.00 55.95 57.65 1pdx s SER 22 Cb -0.13 -2.16 1.34 0.00 0.10 0.00 0.00 66.02 65.16 1pdx s SER 22 CO 0.05 0.24 1.68 -0.07 0.98 0.00 0.00 173.24 176.11 1pdx h LEU 23 N 4.04 0.00 -1.08 2.42 3.38 -1.31 2.81 115.31 125.58 1pdx h LEU 23 Ca -0.50 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.49 1pdx h LEU 23 Cb 1.20 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.90 1pdx h LEU 23 CO 0.65 0.00 0.62 -0.03 0.09 0.00 0.00 178.44 179.77 1pdx h MET 24 N 0.00 1.20 0.00 1.13 1.85 -1.43 -0.08 114.93 117.59 1pdx h MET 24 Ca 0.41 -0.07 0.00 0.00 -0.61 0.00 0.00 59.70 59.42 1pdx h MET 24 Cb 2.07 -0.27 0.00 0.00 0.43 0.00 0.00 31.60 33.83 1pdx h MET 24 CO -0.00 0.79 0.00 0.94 -0.40 0.00 0.00 176.91 178.24 1pdx n GLN 25 N -4.41 0.00 -0.22 0.39 7.27 0.94 -2.73 117.38 118.62 1pdx n GLN 25 Ca 0.12 0.38 -0.01 0.00 0.07 0.00 0.00 57.00 57.56 1pdx n GLN 25 Cb 0.06 -1.00 0.06 0.00 2.41 0.00 0.00 30.24 31.77 1pdx n GLN 25 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1pdx h ALA 26 N -2.00 0.37 -0.76 1.69 0.00 -1.57 0.11 119.26 117.10 1pdx h ALA 26 Ca 0.00 0.25 0.17 0.00 0.00 0.00 0.00 54.91 55.33 1pdx h ALA 26 Cb 0.00 0.54 -0.12 0.00 0.00 0.00 0.00 17.79 18.21 1pdx h ALA 26 CO 0.00 -0.45 0.14 0.00 0.00 0.00 0.00 179.25 178.94 1pdx h ALA 27 N 1.57 0.96 0.00 0.00 0.00 -1.15 1.79 119.26 122.44 1pdx h ALA 27 Ca 0.31 0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.41 1pdx h ALA 27 Cb 0.50 0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.58 1pdx h ALA 27 CO -0.68 -0.38 0.00 0.28 0.00 0.00 0.00 179.25 178.47 1pdx n VAL 28 N -5.21 0.00 -0.08 0.00 0.31 0.31 0.14 118.33 113.79 1pdx n VAL 28 Ca 0.15 0.00 -0.07 0.00 -0.01 0.00 0.00 64.34 64.41 1pdx n VAL 28 Cb 0.50 -0.62 -0.14 0.00 -0.91 0.00 0.00 33.84 32.67 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 -0.97 0.80 -0.71 4.52 2.88 0.59 -4.26 113.62 116.47 1pdx n SER 29 Ca 0.16 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.82 1pdx n SER 29 Cb 0.07 1.00 0.17 0.00 -0.75 0.00 0.00 64.21 64.70 1pdx n SER 29 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1pdx n ASN 30 N -2.59 2.36 0.00 -3.46 3.02 -0.22 -4.92 115.26 109.45 1pdx n ASN 30 Ca -0.26 -1.71 0.00 0.00 -0.03 0.00 0.00 54.58 52.58 1pdx n ASN 30 Cb 1.01 0.13 0.00 0.00 -0.61 0.00 0.00 39.78 40.31 1pdx n ASN 30 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1pdx n GLY 31 N 1.34 0.65 0.18 7.41 0.00 -0.70 -4.98 105.19 109.09 1pdx n GLY 31 Ca 0.14 -0.60 -0.09 0.00 0.00 0.00 0.00 46.02 45.47 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 0.40 -0.12 -0.61 2.04 0.93 -3.28 117.51 116.86 1pdx h ILE 32 Ca 0.00 -0.86 -0.50 0.00 1.00 0.00 0.00 64.86 64.50 1pdx h ILE 32 Cb 0.00 0.66 -0.03 0.00 -0.74 0.00 0.00 36.82 36.72 1pdx h ILE 32 CO 0.00 0.10 2.10 -1.22 0.00 0.00 0.00 178.15 179.14 1pdx n TYR 33 N -5.02 1.54 -0.57 1.37 4.01 -1.10 -4.73 117.16 112.64 1pdx n TYR 33 Ca -0.07 -2.46 -0.06 0.00 -0.16 0.00 0.00 57.90 55.15 1pdx n TYR 33 Cb 0.23 -2.09 -0.08 0.00 -0.31 0.00 0.00 39.34 37.09 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 2.95 3.54 -2.00 7.72 5.68 -1.24 -4.81 116.55 128.39 1pdx n ASP 34 Ca 0.64 -2.10 0.00 0.00 -0.50 0.00 0.00 54.79 52.83 1pdx n ASP 34 Cb 0.49 -0.90 0.00 0.00 -1.14 0.00 0.00 41.12 39.57 1pdx n ASP 34 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1pdx n ILE 35 N 2.38 0.00 0.00 2.12 0.13 -1.26 -5.08 119.36 117.64 1pdx n ILE 35 Ca 0.21 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.86 1pdx n ILE 35 Cb 0.54 -1.66 0.00 0.00 -0.84 0.00 0.00 39.64 37.68 1pdx n ILE 35 CO 0.00 0.00 0.00 0.52 2.80 0.00 0.00 176.55 179.87 1pdx n VAL 36 N -1.65 0.00 -4.42 9.51 0.31 -1.26 -5.01 118.33 115.81 1pdx n VAL 36 Ca 0.00 0.00 -0.26 0.00 -0.01 0.00 0.00 64.34 64.07 1pdx n VAL 36 Cb 0.00 -0.00 -0.11 0.00 -0.91 0.00 0.00 33.84 32.82 1pdx n VAL 36 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1pdx s GLY 37 N 0.00 1.76 0.27 2.92 0.00 -1.26 -5.15 107.32 105.86 1pdx s GLY 37 Ca 0.00 -1.69 0.00 0.00 0.00 0.00 0.00 44.72 43.04 1pdx s GLY 37 CO 0.00 -1.73 0.01 1.22 0.00 0.00 0.00 173.10 172.60 1pdx n ASP 38 N -0.03 2.72 -1.26 1.64 8.00 -1.26 -5.00 116.55 121.36 1pdx n ASP 38 Ca -0.10 -2.19 0.12 0.00 0.71 0.00 0.00 54.79 53.33 1pdx n ASP 38 Cb 0.57 0.18 0.27 0.00 -0.02 0.00 0.00 41.12 42.12 1pdx n ASP 38 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pdx n GLY 40 N 1.59 -0.50 2.09 0.00 0.00 -1.26 0.55 105.19 107.66 1pdx n GLY 40 Ca 0.22 0.10 -0.03 0.00 0.00 0.00 0.00 46.02 46.32 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 0.58 0.65 -0.02 0.00 -1.26 -4.89 105.19 98.95 1pdx n GLY 41 Ca -0.06 -0.82 0.04 0.00 0.00 0.00 0.00 46.02 45.18 1pdx n GLY 41 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1pdx n SER 42 N 1.31 1.82 -4.05 1.61 2.88 0.19 -4.91 113.62 112.47 1pdx n SER 42 Ca -0.03 -2.10 -0.36 0.00 -1.33 0.00 0.00 58.87 55.05 1pdx n SER 42 Cb 0.09 -0.30 -0.02 0.00 -0.75 0.00 0.00 64.21 63.24 1pdx n SER 42 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pdx n ALA 43 N 0.26 -2.32 -1.15 -1.46 0.00 -1.26 -4.83 120.51 109.74 1pdx n ALA 43 Ca 0.09 -0.42 0.00 0.00 0.00 0.00 0.00 53.44 53.11 1pdx n ALA 43 Cb 0.34 -2.16 0.00 0.00 0.00 0.00 0.00 19.45 17.63 1pdx n ALA 43 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1pdx n SER 44 N -2.61 0.23 -3.64 0.00 3.41 -1.26 -4.97 113.62 104.78 1pdx n SER 44 Ca -0.21 -1.37 -0.23 0.00 -0.26 0.00 0.00 58.87 56.80 1pdx n SER 44 Cb 0.63 -0.06 -0.08 0.00 -0.26 0.00 0.00 64.21 64.44 1pdx n SER 44 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1pdx n ALA 46 N -0.78 0.99 0.37 0.00 0.00 -1.26 -4.84 120.51 114.99 1pdx n ALA 46 Ca 0.02 -0.31 0.14 0.00 0.00 0.00 0.00 53.44 53.29 1pdx n ALA 46 Cb 0.63 0.00 0.52 0.00 0.00 0.00 0.00 19.45 20.61 1pdx n ALA 46 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1pdx h THR 47 N 2.98 0.00 -0.42 0.00 1.35 -1.74 -2.88 112.91 112.19 1pdx h THR 47 Ca 0.00 -0.41 -0.22 0.00 -0.55 0.00 0.00 66.41 65.23 1pdx h THR 47 Cb 0.99 1.29 -0.13 0.00 -1.73 0.00 0.00 68.15 68.57 1pdx h THR 47 CO 0.00 0.00 0.28 0.00 -0.25 0.00 0.00 175.52 175.55 1pdx s HIS 49 N -1.38 2.93 0.16 0.00 2.46 -1.09 -2.73 115.29 115.64 1pdx s HIS 49 Ca 0.24 0.84 -0.04 0.00 0.47 0.00 0.00 55.06 56.56 1pdx s HIS 49 Cb 0.20 -3.67 0.02 0.00 -0.13 0.00 0.00 32.58 29.00 1pdx s HIS 49 CO 0.05 -2.46 0.29 1.33 -2.47 0.00 0.00 174.74 171.48 1pdx n VAL 50 N 4.50 0.00 -3.58 0.89 0.24 -0.57 -4.37 118.33 115.45 1pdx n VAL 50 Ca 0.13 -0.53 -0.25 0.00 -2.04 0.00 0.00 64.34 61.65 1pdx n VAL 50 Cb 0.43 0.44 -0.16 0.00 -1.47 0.00 0.00 33.84 33.08 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 -5.47 0.12 0.14 6.34 2.02 0.76 -2.02 117.35 119.24 1pdx s TYR 51 Ca 0.09 -0.31 -0.30 0.00 -0.37 0.00 0.00 57.07 56.17 1pdx s TYR 51 Cb -0.02 -0.66 -0.07 0.00 -0.40 0.00 0.00 41.96 40.81 1pdx s TYR 51 CO 0.06 -0.58 1.13 0.08 -1.57 0.00 0.00 175.55 174.67 1pdx s VAL 52 N 2.17 3.92 0.49 0.71 1.01 -1.25 0.37 120.40 127.81 1pdx s VAL 52 Ca 0.04 1.55 -0.21 0.00 0.00 0.00 0.00 61.98 63.37 1pdx s VAL 52 Cb -0.16 -3.99 -0.11 0.00 0.00 0.00 0.00 36.38 32.12 1pdx s VAL 52 CO -0.14 0.22 0.60 -3.20 0.00 0.00 0.00 175.10 172.58 1pdx n ASN 53 N 2.89 -0.65 0.00 3.32 5.15 0.61 -4.60 115.26 121.98 1pdx n ASN 53 Ca 0.05 0.85 0.00 0.00 -0.60 0.00 0.00 54.58 54.88 1pdx n ASN 53 Cb 0.46 -1.17 0.00 0.00 -0.53 0.00 0.00 39.78 38.54 1pdx n ASN 53 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82 1pdx n GLU 54 N 0.25 0.00 -0.24 1.20 0.28 -1.26 -1.25 120.64 119.62 1pdx n GLU 54 Ca 0.11 0.39 0.10 0.00 -0.16 0.00 0.00 57.16 57.61 1pdx n GLU 54 Cb 0.43 -1.53 0.27 0.00 1.43 0.00 0.00 31.44 32.04 1pdx n GLU 54 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1pdx n ALA 55 N -1.39 2.43 -1.02 -1.84 0.00 -1.26 -4.13 120.51 113.29 1pdx n ALA 55 Ca 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 53.44 52.49 1pdx n ALA 55 Cb 0.03 -0.95 0.00 0.00 0.00 0.00 0.00 19.45 18.52 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 1.18 0.00 -0.01 0.00 3.01 -0.38 -4.61 117.46 116.64 1pdx n PHE 56 Ca 0.19 0.00 -0.21 0.00 1.01 0.00 0.00 57.45 58.44 1pdx n PHE 56 Cb 0.50 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.84 1pdx n PHE 56 CO 0.00 0.00 0.00 0.25 1.01 0.00 0.00 176.76 178.02 1pdx n THR 57 N 0.00 1.75 1.28 4.37 -2.24 -1.11 -3.12 114.28 115.21 1pdx n THR 57 Ca 0.00 -0.58 0.13 0.00 -2.27 0.00 0.00 64.05 61.33 1pdx n THR 57 Cb 0.33 -1.76 0.34 0.00 -2.10 0.00 0.00 70.33 67.13 1pdx n THR 57 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1pdx n ASP 58 N -3.59 1.93 -0.13 3.42 2.03 -1.26 -4.10 116.55 114.85 1pdx n ASP 58 Ca -0.32 -1.58 -0.26 0.00 0.52 0.00 0.00 54.79 53.15 1pdx n ASP 58 Cb 1.00 0.05 -0.11 0.00 -0.72 0.00 0.00 41.12 41.35 1pdx n ASP 58 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1pdx n LYS 59 N 0.42 0.61 -1.15 -0.67 5.02 -1.26 -4.92 118.16 116.21 1pdx n LYS 59 Ca 0.16 0.25 -0.23 0.00 -2.02 0.00 0.00 58.31 56.46 1pdx n LYS 59 Cb 0.44 -1.52 0.18 0.00 -0.02 0.00 0.00 35.03 34.11 1pdx n LYS 59 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1pdx n VAL 60 N -3.96 0.00 -1.75 -0.18 0.31 -1.18 -4.88 118.33 106.68 1pdx n VAL 60 Ca -0.51 -0.57 -0.42 0.00 -0.01 0.00 0.00 64.34 62.83 1pdx n VAL 60 Cb 0.91 -1.40 -0.03 0.00 -0.91 0.00 0.00 33.84 32.41 1pdx n VAL 60 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 1pdx s PRO 61 N -5.11 4.15 -1.13 5.55 0.04 -1.26 -4.84 135.00 132.40 1pdx s PRO 61 Ca 0.57 2.53 -0.11 0.00 0.04 0.00 0.00 61.00 64.04 1pdx s PRO 61 Cb -0.04 -3.89 -0.07 0.00 0.04 0.00 0.00 34.50 30.55 1pdx s PRO 61 CO 0.42 -0.88 2.30 0.00 0.04 0.00 0.00 177.00 178.88 1pdx n ALA 62 N 6.65 5.27 -0.96 8.56 0.00 -1.26 -4.79 120.51 133.98 1pdx n ALA 62 Ca 0.18 -2.83 -0.33 0.00 0.00 0.00 0.00 53.44 50.46 1pdx n ALA 62 Cb 0.40 -3.27 0.03 0.00 0.00 0.00 0.00 19.45 16.61 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 4.85 -4.76 -2.90 0.00 0.00 -1.26 -4.99 120.51 111.45 1pdx n ALA 63 Ca 0.55 -0.50 0.00 0.00 0.00 0.00 0.00 53.44 53.48 1pdx n ALA 63 Cb 0.23 -1.09 0.00 0.00 0.00 0.00 0.00 19.45 18.59 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 3.00 0.80 -0.33 0.00 0.23 -1.26 -4.84 115.26 112.86 1pdx n ASN 64 Ca 0.00 0.00 0.27 0.00 -0.53 0.00 0.00 54.58 54.32 1pdx n ASN 64 Cb 0.49 0.00 0.42 0.00 -2.08 0.00 0.00 39.78 38.62 1pdx n ASN 64 CO 0.00 0.00 0.00 -1.84 -0.93 0.00 0.00 177.26 174.49 1pdx n GLU 65 N 0.00 -0.01 0.00 -3.83 0.28 -1.26 -0.67 120.64 115.15 1pdx n GLU 65 Ca 0.00 0.66 0.00 0.00 -0.16 0.00 0.00 57.16 57.66 1pdx n GLU 65 Cb 0.00 -1.41 0.00 0.00 1.43 0.00 0.00 31.44 31.46 1pdx n GLU 65 CO 0.00 0.00 0.00 -2.13 -0.16 0.00 0.00 177.13 174.84 1pdx n ARG 66 N -3.45 0.00 0.05 3.44 0.63 -1.26 0.12 116.66 116.18 1pdx n ARG 66 Ca 0.24 0.62 -0.12 0.00 -0.92 0.00 0.00 57.85 57.67 1pdx n ARG 66 Cb 1.02 -1.45 -0.07 0.00 0.45 0.00 0.00 32.46 32.41 1pdx n ARG 66 CO 0.00 0.00 0.00 1.49 -2.51 0.00 0.00 177.63 176.61 1pdx h GLU 67 N 0.00 -0.05 0.00 -0.14 4.57 -1.23 -0.31 114.58 117.42 1pdx h GLU 67 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1pdx h GLU 67 Cb 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.60 1pdx h GLU 67 CO 0.00 -0.04 0.41 0.82 -1.18 0.00 0.00 179.01 179.02 1pdx h ILE 68 N -0.06 0.00 0.00 2.32 5.03 -1.19 0.62 117.51 124.24 1pdx h ILE 68 Ca 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.74 1pdx h ILE 68 Cb 0.05 0.54 0.00 0.00 -3.03 0.00 0.00 36.82 34.38 1pdx h ILE 68 CO -0.01 0.00 0.00 0.61 -0.68 0.00 0.00 178.15 178.07 1pdx n GLY 69 N -1.26 0.27 0.37 5.37 0.00 0.31 -1.40 105.19 108.85 1pdx n GLY 69 Ca -0.02 0.00 0.26 0.00 0.00 0.00 0.00 46.02 46.26 1pdx n GLY 69 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pdx h MET 70 N 0.00 0.29 0.12 1.61 -0.00 -1.29 1.01 114.93 116.68 1pdx h MET 70 Ca 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 59.70 59.68 1pdx h MET 70 Cb 0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 31.60 31.53 1pdx h MET 70 CO 0.00 0.19 -0.06 1.25 -0.00 0.00 0.00 176.91 178.30 1pdx h LEU 71 N 0.30 -0.14 -2.22 -0.10 7.12 0.08 -0.85 115.31 119.50 1pdx h LEU 71 Ca 0.73 -0.23 0.00 0.00 0.13 0.00 0.00 57.88 58.50 1pdx h LEU 71 Cb 1.79 0.04 0.00 0.00 -0.53 0.00 0.00 40.66 41.96 1pdx h LEU 71 CO -0.52 0.16 0.23 -0.08 -0.13 0.00 0.00 178.44 178.09 1pdx h GLU 72 N -0.45 0.00 0.01 1.25 4.57 0.20 -0.95 114.58 119.20 1pdx h GLU 72 Ca -0.02 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 58.08 1pdx h GLU 72 Cb 0.37 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.96 1pdx h GLU 72 CO 0.03 0.00 -0.33 0.00 -1.18 0.00 0.00 179.01 177.53 1pdx n VAL 74 N -4.44 0.00 -1.93 0.00 0.24 -0.36 -4.89 118.33 106.95 1pdx n VAL 74 Ca -0.10 -0.31 -0.16 0.00 -2.04 0.00 0.00 64.34 61.73 1pdx n VAL 74 Cb 0.55 -0.04 0.07 0.00 -1.47 0.00 0.00 33.84 32.95 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 -2.93 2.42 -3.78 3.34 -1.04 -1.23 -5.02 114.28 106.04 1pdx n THR 75 Ca -0.02 -3.94 0.00 0.00 -2.04 0.00 0.00 64.05 58.06 1pdx n THR 75 Cb 0.63 -0.86 0.00 0.00 -1.82 0.00 0.00 70.33 68.28 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 -0.81 0.00 -0.40 2.41 0.00 -1.21 -4.71 120.51 115.78 1pdx n ALA 76 Ca 0.37 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.73 1pdx n ALA 76 Cb 0.90 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 20.33 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 0.00 0.00 -1.33 0.00 2.13 -1.26 -4.87 120.64 115.31 1pdx n GLU 77 Ca 0.00 -0.36 -0.35 0.00 0.66 0.00 0.00 57.16 57.11 1pdx n GLU 77 Cb 0.00 -1.63 0.10 0.00 0.27 0.00 0.00 31.44 30.18 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 4.74 4.33 -4.41 4.31 7.94 -1.26 -4.99 117.00 127.66 1pdx n LEU 78 Ca 0.09 0.66 -0.22 0.00 -1.11 0.00 0.00 56.01 55.43 1pdx n LEU 78 Cb 0.12 -1.47 -0.09 0.00 0.53 0.00 0.00 43.42 42.51 1pdx n LEU 78 CO 0.44 -1.71 -0.18 -0.54 -1.11 0.00 0.00 177.39 174.28 1pdx s LYS 79 N -3.65 1.77 0.28 1.96 -0.14 -1.26 -4.98 119.74 113.73 1pdx s LYS 79 Ca 0.75 -2.05 0.14 0.00 -1.36 0.00 0.00 55.97 53.45 1pdx s LYS 79 Cb -0.33 -0.25 0.30 0.00 -1.68 0.00 0.00 37.83 35.87 1pdx s LYS 79 CO 0.49 -0.50 1.56 -1.00 -0.76 0.00 0.00 175.35 175.13 1pdx h PRO 80 N 2.01 0.00 -0.36 -1.68 0.13 -2.00 -3.02 132.00 127.08 1pdx h PRO 80 Ca -0.33 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.80 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 0.51 0.58 0.00 0.27 -0.23 0.00 0.00 178.00 179.13 1pdx n ASN 81 N -3.50 3.98 -4.39 1.44 6.94 -1.26 -5.03 115.26 113.43 1pdx n ASN 81 Ca 0.00 -2.70 -0.38 0.00 -0.02 0.00 0.00 54.58 51.47 1pdx n ASN 81 Cb 0.66 -0.49 0.03 0.00 -2.36 0.00 0.00 39.78 37.62 1pdx n ASN 81 CO 0.00 0.00 0.00 -1.20 -1.03 0.00 0.00 177.26 175.03 1pdx n SER 82 N 0.05 -1.96 -3.48 0.53 7.64 -1.14 -3.93 113.62 111.33 1pdx n SER 82 Ca 0.20 0.71 -0.12 0.00 1.01 0.00 0.00 58.87 60.68 1pdx n SER 82 Cb 0.82 -1.06 -0.03 0.00 -1.01 0.00 0.00 64.21 62.94 1pdx n SER 82 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1pdx s ARG 83 N -1.69 1.24 -0.26 1.43 1.81 -0.86 -4.84 118.95 115.78 1pdx s ARG 83 Ca 0.65 -0.53 -0.03 0.00 -1.72 0.00 0.00 55.73 54.09 1pdx s ARG 83 Cb -0.47 0.56 0.02 0.00 -0.45 0.00 0.00 34.95 34.62 1pdx s ARG 83 CO 0.58 -0.53 -0.01 -0.51 -0.68 0.00 0.00 175.30 174.15 1pdx s LEU 84 N -2.77 3.43 0.29 2.53 1.43 -1.26 -1.51 118.68 120.82 1pdx s LEU 84 Ca 0.02 -0.82 0.27 0.00 -1.03 0.00 0.00 54.13 52.56 1pdx s LEU 84 Cb -0.00 -1.74 0.92 0.00 0.03 0.00 0.00 46.19 45.40 1pdx s LEU 84 CO -0.12 -0.15 0.84 0.00 0.23 0.00 0.00 176.35 177.14 1pdx n GLN 87 N -0.79 1.95 -4.05 0.00 -0.06 0.69 -4.94 117.38 110.19 1pdx n GLN 87 Ca 0.12 -1.41 -0.32 0.00 -2.00 0.00 0.00 57.00 53.39 1pdx n GLN 87 Cb 0.05 -0.94 -0.15 0.00 -4.06 0.00 0.00 30.24 25.15 1pdx n GLN 87 CO 0.00 0.00 0.00 0.42 -0.20 0.00 0.00 177.06 177.28 1pdx s ILE 88 N -1.00 2.16 -0.12 1.69 -1.09 -1.19 -4.54 121.20 117.11 1pdx s ILE 88 Ca 0.05 -1.82 -0.20 0.00 -2.23 0.00 0.00 60.65 56.44 1pdx s ILE 88 Cb 0.04 -2.37 -0.04 0.00 -1.58 0.00 0.00 42.46 38.51 1pdx s ILE 88 CO 0.00 -0.20 0.57 -0.63 -1.23 0.00 0.00 174.94 173.46 1pdx s ILE 89 N 1.06 5.12 -0.14 2.92 -1.09 -1.26 -1.47 121.20 126.33 1pdx s ILE 89 Ca -0.03 1.14 -0.26 0.00 -2.23 0.00 0.00 60.65 59.27 1pdx s ILE 89 Cb -0.20 -3.91 -0.02 0.00 -1.58 0.00 0.00 42.46 36.76 1pdx s ILE 89 CO -0.06 0.27 0.85 -0.32 -1.23 0.00 0.00 174.94 174.44 1pdx s MET 90 N 0.91 4.34 0.62 2.79 1.75 -0.26 -4.23 119.30 125.21 1pdx s MET 90 Ca 0.30 1.07 0.09 0.00 -1.25 0.00 0.00 55.69 55.89 1pdx s MET 90 Cb -0.16 -3.55 0.10 0.00 2.84 0.00 0.00 34.83 34.06 1pdx s MET 90 CO 0.13 -0.28 0.85 0.95 -0.65 0.00 0.00 175.02 176.02 1pdx s THR 91 N 1.95 2.03 -0.83 10.11 -4.23 -1.26 -0.58 115.64 122.83 1pdx s THR 91 Ca 0.40 -0.95 0.27 0.00 -1.18 0.00 0.00 61.69 60.23 1pdx s THR 91 Cb -0.17 -2.08 0.21 0.00 1.34 0.00 0.00 72.50 71.80 1pdx s THR 91 CO 0.14 0.00 1.72 -0.81 -0.54 0.00 0.00 174.62 175.13 1pdx n PRO 92 N -2.38 0.16 0.04 3.99 -0.04 -1.26 -3.07 135.00 132.45 1pdx n PRO 92 Ca 0.17 0.11 -0.13 0.00 -0.04 0.00 0.00 63.50 63.60 1pdx n PRO 92 Cb 0.62 -1.66 -0.14 0.00 -0.04 0.00 0.00 33.50 32.28 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 0.15 -1.00 0.54 4.11 -2.00 -3.30 114.58 113.09 1pdx h GLU 93 Ca 0.00 -0.26 -0.24 0.00 0.07 0.00 0.00 59.36 58.92 1pdx h GLU 93 Cb 0.64 0.10 -0.15 0.00 0.50 0.00 0.00 28.75 29.85 1pdx h GLU 93 CO 0.00 0.97 0.31 1.28 0.07 0.00 0.00 179.01 181.64 1pdx n LEU 94 N -3.35 4.77 -4.61 3.06 4.77 -1.17 -4.91 117.00 115.56 1pdx n LEU 94 Ca -0.14 -2.50 -0.43 0.00 -0.03 0.00 0.00 56.01 52.91 1pdx n LEU 94 Cb 1.03 -0.66 -0.03 0.00 -2.33 0.00 0.00 43.42 41.43 1pdx n LEU 94 CO 0.48 0.76 1.70 1.51 -1.33 0.00 0.00 177.39 180.51 1pdx s ASP 95 N -0.12 5.75 0.00 -1.43 -4.77 -1.24 -2.59 116.67 112.27 1pdx s ASP 95 Ca 0.27 1.77 0.00 0.00 -3.30 0.00 0.00 52.55 51.30 1pdx s ASP 95 Cb 0.23 -2.52 0.00 0.00 -1.09 0.00 0.00 42.92 39.54 1pdx s ASP 95 CO 0.05 -1.74 0.00 0.61 0.70 0.00 0.00 175.17 174.79 1pdx n GLY 96 N 5.46 1.44 3.65 2.12 0.00 0.13 -4.54 105.19 113.44 1pdx n GLY 96 Ca 0.26 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.86 1pdx n GLY 96 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1pdx n ILE 97 N 0.00 2.20 -4.01 -0.61 0.13 -0.72 -4.77 119.36 111.56 1pdx n ILE 97 Ca 0.00 -0.50 -0.33 0.00 -1.10 0.00 0.00 62.75 60.82 1pdx n ILE 97 Cb 0.00 -1.33 -0.15 0.00 -0.84 0.00 0.00 39.64 37.32 1pdx n ILE 97 CO 0.00 0.00 0.00 -0.69 2.80 0.00 0.00 176.55 178.66 1pdx s VAL 98 N -1.15 2.53 0.17 9.51 1.01 -1.26 -0.72 120.40 130.48 1pdx s VAL 98 Ca 0.59 -1.26 0.02 0.00 0.00 0.00 0.00 61.98 61.34 1pdx s VAL 98 Cb -0.59 -2.34 -0.04 0.00 0.00 0.00 0.00 36.38 33.42 1pdx s VAL 98 CO 0.60 0.14 0.31 -0.69 0.00 0.00 0.00 175.10 175.46 1pdx s VAL 99 N 1.24 5.30 -0.16 2.92 1.01 -0.45 0.23 120.40 130.48 1pdx s VAL 99 Ca -0.03 -0.66 0.01 0.00 0.00 0.00 0.00 61.98 61.30 1pdx s VAL 99 Cb -0.18 -3.75 0.02 0.00 0.00 0.00 0.00 36.38 32.47 1pdx s VAL 99 CO -0.06 -0.13 -0.17 -1.81 0.00 0.00 0.00 175.10 172.93 1pdx s ASP 100 N -3.30 2.88 -0.25 3.32 1.11 1.15 0.22 116.67 121.80 1pdx s ASP 100 Ca 0.35 -0.56 -0.11 0.00 0.18 0.00 0.00 52.55 52.41 1pdx s ASP 100 Cb -0.11 -1.32 -0.05 0.00 1.07 0.00 0.00 42.92 42.52 1pdx s ASP 100 CO 0.29 -0.01 0.19 -0.69 1.18 0.00 0.00 175.17 176.12 1pdx s VAL 101 N 1.29 5.33 0.92 -1.27 1.01 -0.35 0.27 120.40 127.59 1pdx s VAL 101 Ca 0.03 0.22 -0.13 0.00 0.00 0.00 0.00 61.98 62.10 1pdx s VAL 101 Cb -0.13 -3.53 0.14 0.00 0.00 0.00 0.00 36.38 32.86 1pdx s VAL 101 CO -0.10 0.31 1.15 -2.16 0.00 0.00 0.00 175.10 174.30 1pdx s PRO 102 N 1.29 1.09 0.13 2.72 0.04 -1.26 -2.06 135.00 136.95 1pdx s PRO 102 Ca 0.08 0.21 0.23 0.00 0.04 0.00 0.00 61.00 61.57 1pdx s PRO 102 Cb -0.14 -1.84 0.07 0.00 0.04 0.00 0.00 34.50 32.63 1pdx s PRO 102 CO 0.07 -2.21 1.07 -0.40 0.04 0.00 0.00 177.00 175.56 1pdx n ASP 103 N -3.76 0.70 -3.73 6.66 5.75 -1.26 -4.32 116.55 116.59 1pdx n ASP 103 Ca 0.07 0.12 -0.35 0.00 -0.01 0.00 0.00 54.79 54.63 1pdx n ASP 103 Cb 0.59 0.57 -0.04 0.00 -1.03 0.00 0.00 41.12 41.21 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 -2.34 3.37 -2.47 0.11 5.12 -1.26 -4.91 116.66 114.28 1pdx n ARG 104 Ca 0.01 -4.61 -0.41 0.00 -1.93 0.00 0.00 57.85 50.91 1pdx n ARG 104 Cb 0.50 -2.38 0.02 0.00 -1.16 0.00 0.00 32.46 29.44 1pdx n ARG 104 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1pdx n GLN 105 N 1.16 5.04 0.00 5.56 -0.00 -1.26 -3.36 117.38 124.51 1pdx n GLN 105 Ca 0.28 -4.38 0.10 0.00 -0.00 0.00 0.00 57.00 52.99 1pdx n GLN 105 Cb 0.37 -2.46 0.57 0.00 -0.00 0.00 0.00 30.24 28.72 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 177.06 174.39