#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 4.02 -0.02 1.43 1.02 -1.26 -0.94 119.74 123.98 1pdx s LYS 2 Ca 0.00 0.61 -0.01 0.00 0.02 0.00 0.00 55.97 56.59 1pdx s LYS 2 Cb 0.00 -2.67 0.02 0.00 -0.52 0.00 0.00 37.83 34.66 1pdx s LYS 2 CO 0.00 0.30 0.05 0.08 -0.92 0.00 0.00 175.35 174.86 1pdx s VAL 3 N -1.75 -0.03 -0.35 3.17 1.01 -1.14 -0.74 120.40 120.57 1pdx s VAL 3 Ca 0.47 0.09 0.01 0.00 0.00 0.00 0.00 61.98 62.55 1pdx s VAL 3 Cb -0.13 -0.09 0.14 0.00 0.00 0.00 0.00 36.38 36.31 1pdx s VAL 3 CO 0.19 0.04 0.25 -0.69 0.00 0.00 0.00 175.10 174.89 1pdx s VAL 4 N 0.50 -0.02 0.22 2.92 1.01 0.04 0.06 120.40 125.13 1pdx s VAL 4 Ca -0.04 -1.42 -0.30 0.00 0.00 0.00 0.00 61.98 60.22 1pdx s VAL 4 Cb -0.06 -0.98 -0.09 0.00 0.00 0.00 0.00 36.38 35.25 1pdx s VAL 4 CO -0.02 -0.85 1.36 -0.31 0.00 0.00 0.00 175.10 175.28 1pdx s TYR 5 N 1.27 3.16 0.37 5.22 1.51 -1.16 -1.32 117.35 126.40 1pdx s TYR 5 Ca 0.17 1.15 0.07 0.00 -1.01 0.00 0.00 57.07 57.45 1pdx s TYR 5 Cb -0.20 -3.69 -0.00 0.00 -0.11 0.00 0.00 41.96 37.96 1pdx s TYR 5 CO -0.03 -2.19 0.51 0.08 -1.11 0.00 0.00 175.55 172.81 1pdx s VAL 6 N 0.02 3.68 0.00 0.71 1.01 0.85 0.10 120.40 126.78 1pdx s VAL 6 Ca 0.57 -0.99 0.00 0.00 0.00 0.00 0.00 61.98 61.57 1pdx s VAL 6 Cb -0.39 -3.26 0.00 0.00 0.00 0.00 0.00 36.38 32.73 1pdx s VAL 6 CO 0.41 -0.10 0.00 -1.54 0.00 0.00 0.00 175.10 173.86 1pdx n SER 7 N -1.73 0.11 -0.02 3.32 3.41 0.77 -1.06 113.62 118.41 1pdx n SER 7 Ca 0.03 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.56 1pdx n SER 7 Cb 0.58 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.40 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 0.99 1.15 7.33 -0.00 -1.16 -3.39 115.22 120.15 1pdx n HIS 8 Ca 0.00 0.36 0.12 0.00 -0.00 0.00 0.00 57.72 58.20 1pdx n HIS 8 Cb 0.00 -1.18 0.28 0.00 -0.00 0.00 0.00 29.99 29.09 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 -3.04 1.03 0.00 0.41 5.75 -1.26 -4.93 116.55 114.51 1pdx n ASP 9 Ca -0.17 -0.84 0.00 0.00 -0.01 0.00 0.00 54.79 53.78 1pdx n ASP 9 Cb 1.04 0.24 0.00 0.00 -1.03 0.00 0.00 41.12 41.37 1pdx n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1pdx n GLY 10 N 1.39 1.78 3.64 6.12 0.00 -1.25 -5.06 105.19 111.81 1pdx n GLY 10 Ca 0.10 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.64 1pdx n GLY 10 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1pdx n THR 11 N -0.25 0.04 -4.48 2.61 -1.04 -1.26 -3.91 114.28 105.98 1pdx n THR 11 Ca 0.00 -0.01 -0.21 0.00 -2.04 0.00 0.00 64.05 61.79 1pdx n THR 11 Cb 0.00 -1.26 -0.05 0.00 -1.82 0.00 0.00 70.33 67.21 1pdx n THR 11 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1pdx n ARG 12 N 3.02 1.13 -4.55 -2.82 1.74 -1.26 0.27 116.66 114.19 1pdx n ARG 12 Ca 0.17 -2.44 -0.27 0.00 -0.77 0.00 0.00 57.85 54.54 1pdx n ARG 12 Cb 0.25 0.73 -0.08 0.00 -1.02 0.00 0.00 32.46 32.34 1pdx n ARG 12 CO 0.00 0.00 0.00 0.50 -1.52 0.00 0.00 177.63 176.61 1pdx s ARG 13 N -3.20 1.99 -0.23 5.56 3.52 0.11 -4.93 118.95 121.78 1pdx s ARG 13 Ca 0.02 -2.23 -0.04 0.00 -0.13 0.00 0.00 55.73 53.34 1pdx s ARG 13 Cb 0.00 -0.72 0.12 0.00 -1.56 0.00 0.00 34.95 32.80 1pdx s ARG 13 CO 0.01 -0.49 0.43 -1.21 -0.81 0.00 0.00 175.30 173.23 1pdx s GLU 14 N -3.71 0.37 0.00 5.12 2.02 -1.25 -2.97 118.70 118.27 1pdx s GLU 14 Ca 0.20 0.81 0.00 0.00 0.02 0.00 0.00 54.97 56.01 1pdx s GLU 14 Cb 0.02 -0.01 0.00 0.00 0.10 0.00 0.00 34.13 34.24 1pdx s GLU 14 CO 0.13 -0.47 0.00 1.28 0.02 0.00 0.00 175.26 176.22 1pdx n LEU 15 N 5.39 0.00 -2.93 1.80 4.77 0.11 -4.92 117.00 121.22 1pdx n LEU 15 Ca -0.05 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.79 1pdx n LEU 15 Cb 0.50 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.59 1pdx n LEU 15 CO 0.03 0.00 0.00 -0.67 -1.33 0.00 0.00 177.39 175.42 1pdx n ASP 16 N 0.00 -1.87 -4.70 -1.43 2.03 -1.26 -2.90 116.55 106.43 1pdx n ASP 16 Ca 0.00 -3.01 -0.39 0.00 0.52 0.00 0.00 54.79 51.91 1pdx n ASP 16 Cb 0.00 0.91 -0.05 0.00 -0.72 0.00 0.00 41.12 41.25 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 0.10 5.08 0.41 5.18 1.01 -0.12 -4.49 120.40 127.58 1pdx s VAL 17 Ca 0.33 1.20 -0.02 0.00 0.00 0.00 0.00 61.98 63.49 1pdx s VAL 17 Cb 0.17 -3.94 0.08 0.00 0.00 0.00 0.00 36.38 32.70 1pdx s VAL 17 CO -0.18 0.22 0.56 0.00 0.00 0.00 0.00 175.10 175.70 1pdx n ALA 18 N 4.21 -0.08 -1.80 5.51 0.00 -1.26 -1.29 120.51 125.81 1pdx n ALA 18 Ca -0.03 -1.00 -0.43 0.00 0.00 0.00 0.00 53.44 51.99 1pdx n ALA 18 Cb 0.51 0.13 -0.03 0.00 0.00 0.00 0.00 19.45 20.06 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 -3.20 6.17 0.00 0.00 1.47 0.75 -1.61 116.67 120.25 1pdx s ASP 19 Ca 0.35 2.14 0.00 0.00 1.18 0.00 0.00 52.55 56.23 1pdx s ASP 19 Cb -0.02 -2.53 0.00 0.00 -0.34 0.00 0.00 42.92 40.04 1pdx s ASP 19 CO 0.24 -1.35 0.00 0.61 0.68 0.00 0.00 175.17 175.34 1pdx n GLY 20 N 4.88 2.43 3.85 2.12 0.00 -1.24 -4.98 105.19 112.25 1pdx n GLY 20 Ca 0.22 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.91 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 -2.26 4.78 -0.15 1.61 1.01 -0.63 -4.88 120.40 119.88 1pdx s VAL 21 Ca 0.00 0.83 -0.13 0.00 0.00 0.00 0.00 61.98 62.68 1pdx s VAL 21 Cb 0.00 -3.68 -0.05 0.00 0.00 0.00 0.00 36.38 32.65 1pdx s VAL 21 CO 0.00 0.01 0.27 -0.94 0.00 0.00 0.00 175.10 174.45 1pdx s SER 22 N -2.07 6.44 0.59 3.32 1.04 -1.26 -1.19 113.70 120.57 1pdx s SER 22 Ca 0.46 0.52 0.30 0.00 0.48 0.00 0.00 55.95 57.71 1pdx s SER 22 Cb -0.13 -2.17 1.22 0.00 0.10 0.00 0.00 66.02 65.04 1pdx s SER 22 CO 0.19 0.15 1.55 -0.07 0.98 0.00 0.00 173.24 176.05 1pdx h LEU 23 N 6.36 0.00 -0.33 2.42 3.38 -1.23 2.31 115.31 128.22 1pdx h LEU 23 Ca -0.43 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.43 1pdx h LEU 23 Cb 1.17 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.92 1pdx h LEU 23 CO 0.73 0.00 -0.23 -0.03 0.09 0.00 0.00 178.44 179.00 1pdx h MET 24 N 0.00 0.74 0.00 1.13 1.85 -1.80 0.17 114.93 117.02 1pdx h MET 24 Ca 0.45 -0.36 0.00 0.00 -0.61 0.00 0.00 59.70 59.18 1pdx h MET 24 Cb 2.40 -0.00 0.00 0.00 0.43 0.00 0.00 31.60 34.43 1pdx h MET 24 CO -0.00 0.97 0.00 0.94 -0.40 0.00 0.00 176.91 178.42 1pdx n GLN 25 N -4.27 0.00 -0.16 0.39 7.27 0.78 -0.45 117.38 120.93 1pdx n GLN 25 Ca -0.03 0.47 -0.06 0.00 0.07 0.00 0.00 57.00 57.45 1pdx n GLN 25 Cb 0.44 -1.46 -0.01 0.00 2.41 0.00 0.00 30.24 31.63 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 -1.99 -0.11 -0.59 1.69 0.00 -1.54 -0.27 119.26 116.45 1pdx h ALA 26 Ca 0.00 0.13 0.12 0.00 0.00 0.00 0.00 54.91 55.16 1pdx h ALA 26 Cb 0.00 0.75 -0.11 0.00 0.00 0.00 0.00 17.79 18.42 1pdx h ALA 26 CO 0.00 -0.70 -0.20 0.00 0.00 0.00 0.00 179.25 178.34 1pdx h ALA 27 N 0.88 0.27 0.00 0.00 0.00 -0.63 1.79 119.26 121.57 1pdx h ALA 27 Ca 0.20 0.21 0.00 0.00 0.00 0.00 0.00 54.91 55.33 1pdx h ALA 27 Cb 0.54 0.55 0.00 0.00 0.00 0.00 0.00 17.79 18.88 1pdx h ALA 27 CO -0.61 -0.50 0.00 0.28 0.00 0.00 0.00 179.25 178.42 1pdx n VAL 28 N -5.43 0.12 -0.07 0.00 0.31 0.40 0.16 118.33 113.83 1pdx n VAL 28 Ca 0.06 0.03 -0.04 0.00 -0.01 0.00 0.00 64.34 64.38 1pdx n VAL 28 Cb 0.33 -0.80 -0.14 0.00 -0.91 0.00 0.00 33.84 32.32 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 -1.05 0.78 -0.76 4.52 2.88 0.59 -4.23 113.62 116.34 1pdx n SER 29 Ca 0.10 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.76 1pdx n SER 29 Cb 0.06 1.16 0.20 0.00 -0.75 0.00 0.00 64.21 64.87 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 -2.51 2.46 0.00 -3.46 3.02 0.13 -4.91 115.26 109.99 1pdx n ASN 30 Ca -0.22 -1.78 0.00 0.00 -0.03 0.00 0.00 54.58 52.55 1pdx n ASN 30 Cb 0.91 0.06 0.00 0.00 -0.61 0.00 0.00 39.78 40.15 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 1.32 0.83 0.17 7.41 0.00 -0.59 -5.00 105.19 109.31 1pdx n GLY 31 Ca 0.14 -0.42 -0.06 0.00 0.00 0.00 0.00 46.02 45.68 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 0.00 -0.03 -0.61 2.04 0.13 -3.27 117.51 115.76 1pdx h ILE 32 Ca 0.00 -0.46 -0.18 0.00 1.00 0.00 0.00 64.86 65.22 1pdx h ILE 32 Cb 0.05 0.00 -0.07 0.00 -0.74 0.00 0.00 36.82 36.06 1pdx h ILE 32 CO 0.00 0.00 -0.32 -1.22 0.00 0.00 0.00 178.15 176.61 1pdx n TYR 33 N -4.25 0.05 0.30 1.37 4.01 -1.21 -4.58 117.16 112.85 1pdx n TYR 33 Ca -0.05 -1.47 0.13 0.00 -0.16 0.00 0.00 57.90 56.36 1pdx n TYR 33 Cb 0.14 -1.48 0.61 0.00 -0.31 0.00 0.00 39.34 38.30 1pdx n TYR 33 CO 0.00 0.00 0.00 0.38 -0.46 0.00 0.00 176.86 176.78 1pdx h ASP 34 N 2.79 0.00 -3.31 7.72 2.03 -1.87 -3.41 116.42 120.37 1pdx h ASP 34 Ca 0.18 0.00 -0.40 0.00 -0.73 0.00 0.00 57.03 56.08 1pdx h ASP 34 Cb 1.44 0.00 0.20 0.00 -0.83 0.00 0.00 39.33 40.14 1pdx h ASP 34 CO 0.23 0.00 0.04 -0.51 -1.03 0.00 0.00 179.24 177.97 1pdx s ILE 35 N -4.13 1.41 -0.77 4.15 2.07 -1.26 -4.96 121.20 117.71 1pdx s ILE 35 Ca -0.03 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 59.24 1pdx s ILE 35 Cb 0.07 -2.35 0.30 0.00 0.13 0.00 0.00 42.46 40.62 1pdx s ILE 35 CO 0.24 0.00 1.13 0.55 -1.91 0.00 0.00 174.94 174.95 1pdx n VAL 36 N -5.13 3.79 -3.52 4.00 3.14 -1.26 -4.90 118.33 114.45 1pdx n VAL 36 Ca 0.14 -5.60 -0.27 0.00 -2.96 0.00 0.00 64.34 55.64 1pdx n VAL 36 Cb 0.60 -1.79 -0.09 0.00 -1.06 0.00 0.00 33.84 31.50 1pdx n VAL 36 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1pdx n GLY 37 N 0.45 4.66 3.09 7.55 0.00 -1.26 -4.99 105.19 114.69 1pdx n GLY 37 Ca 0.32 -2.74 -0.32 0.00 0.00 0.00 0.00 46.02 43.28 1pdx n GLY 37 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1pdx s ASP 38 N -2.28 3.76 -0.34 1.61 1.47 -1.26 -4.43 116.67 115.20 1pdx s ASP 38 Ca 0.37 -1.01 0.09 0.00 1.18 0.00 0.00 52.55 53.18 1pdx s ASP 38 Cb 0.11 -1.51 0.75 0.00 -0.34 0.00 0.00 42.92 41.93 1pdx s ASP 38 CO -0.04 -0.09 1.84 0.00 0.68 0.00 0.00 175.17 177.55 1pdx n GLY 40 N -0.26 -0.26 2.09 0.00 0.00 -1.26 0.81 105.19 106.30 1pdx n GLY 40 Ca 0.44 0.14 -0.14 0.00 0.00 0.00 0.00 46.02 46.46 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 -1.78 1.31 0.62 -0.02 0.00 -1.26 -4.75 105.19 99.32 1pdx n GLY 41 Ca -0.31 0.00 0.13 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.58 1.93 -3.54 1.61 7.64 0.24 -4.96 113.62 115.96 1pdx n SER 42 Ca -0.14 -1.65 -0.26 0.00 1.01 0.00 0.00 58.87 57.83 1pdx n SER 42 Cb 0.46 -0.02 0.05 0.00 -1.01 0.00 0.00 64.21 63.69 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 0.51 -2.54 -2.22 -0.43 0.00 -1.26 -4.91 120.51 109.66 1pdx n ALA 43 Ca 0.18 -0.12 0.02 0.00 0.00 0.00 0.00 53.44 53.52 1pdx n ALA 43 Cb 0.42 -4.67 0.01 0.00 0.00 0.00 0.00 19.45 15.21 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 -2.84 0.51 -2.60 0.00 3.41 -1.26 -4.85 113.62 105.98 1pdx n SER 44 Ca -0.08 -2.03 -0.12 0.00 -0.26 0.00 0.00 58.87 56.38 1pdx n SER 44 Cb 0.60 -0.25 -0.03 0.00 -0.26 0.00 0.00 64.21 64.27 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 -2.14 0.99 0.27 0.00 0.00 -1.26 -4.87 120.51 113.50 1pdx n ALA 46 Ca -0.07 -0.25 0.12 0.00 0.00 0.00 0.00 53.44 53.24 1pdx n ALA 46 Cb 0.28 0.00 0.13 0.00 0.00 0.00 0.00 19.45 19.86 1pdx n ALA 46 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1pdx h THR 47 N 2.98 0.00 -0.40 0.00 2.02 -1.76 -3.28 112.91 112.47 1pdx h THR 47 Ca 0.00 -0.88 -0.19 0.00 0.77 0.00 0.00 66.41 66.11 1pdx h THR 47 Cb 1.00 1.64 -0.11 0.00 -1.74 0.00 0.00 68.15 68.93 1pdx h THR 47 CO 0.00 0.00 0.24 0.00 0.37 0.00 0.00 175.52 176.13 1pdx s HIS 49 N -1.46 2.94 0.15 0.00 2.46 -1.24 -3.91 115.29 114.23 1pdx s HIS 49 Ca 0.24 0.84 -0.04 0.00 0.47 0.00 0.00 55.06 56.57 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 -2.45 0.28 1.33 -2.47 0.00 0.00 174.74 171.47 1pdx n VAL 50 N 4.49 0.00 -3.60 0.89 0.24 -0.47 -4.43 118.33 115.45 1pdx n VAL 50 Ca 0.13 -0.50 -0.23 0.00 -2.04 0.00 0.00 64.34 61.69 1pdx n VAL 50 Cb 0.43 0.41 -0.16 0.00 -1.47 0.00 0.00 33.84 33.05 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 -5.60 0.07 0.05 6.34 2.02 0.75 -1.60 117.35 119.38 1pdx s TYR 51 Ca 0.08 -0.10 -0.30 0.00 -0.37 0.00 0.00 57.07 56.38 1pdx s TYR 51 Cb -0.01 -0.58 -0.05 0.00 -0.40 0.00 0.00 41.96 40.92 1pdx s TYR 51 CO 0.06 -0.47 1.03 0.08 -1.57 0.00 0.00 175.55 174.68 1pdx s VAL 52 N 2.18 4.53 0.46 0.71 1.01 -1.25 0.45 120.40 128.49 1pdx s VAL 52 Ca 0.03 1.90 -0.21 0.00 0.00 0.00 0.00 61.98 63.70 1pdx s VAL 52 Cb -0.15 -4.22 -0.11 0.00 0.00 0.00 0.00 36.38 31.90 1pdx s VAL 52 CO -0.09 0.19 0.57 -3.20 0.00 0.00 0.00 175.10 172.57 1pdx n ASN 53 N 3.54 -0.79 0.00 3.32 5.15 0.57 -4.58 115.26 122.46 1pdx n ASN 53 Ca 0.06 0.87 0.00 0.00 -0.60 0.00 0.00 54.58 54.91 1pdx n ASN 53 Cb 0.49 -1.14 0.00 0.00 -0.53 0.00 0.00 39.78 38.60 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 0.41 0.00 -0.25 1.20 0.28 -1.26 -1.15 120.64 119.87 1pdx n GLU 54 Ca 0.11 0.38 0.10 0.00 -0.16 0.00 0.00 57.16 57.59 1pdx n GLU 54 Cb 0.42 -1.53 0.26 0.00 1.43 0.00 0.00 31.44 32.03 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 -1.37 2.42 -1.01 -1.84 0.00 -1.26 -4.10 120.51 113.35 1pdx n ALA 55 Ca 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 53.44 52.47 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 1.19 0.00 -0.03 0.00 3.01 -0.30 -4.63 117.46 116.70 1pdx n PHE 56 Ca 0.19 0.00 -0.22 0.00 1.01 0.00 0.00 57.45 58.44 1pdx n PHE 56 Cb 0.50 0.00 -0.13 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 1.72 1.39 4.37 -2.24 -1.10 -2.99 114.28 115.42 1pdx n THR 57 Ca 0.00 -0.50 0.14 0.00 -2.27 0.00 0.00 64.05 61.42 1pdx n THR 57 Cb 0.34 -1.81 0.45 0.00 -2.10 0.00 0.00 70.33 67.21 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 -3.73 1.50 -0.13 3.42 -0.08 -1.26 -3.99 116.55 112.28 1pdx n ASP 58 Ca -0.33 -1.38 -0.26 0.00 -1.51 0.00 0.00 54.79 51.31 1pdx n ASP 58 Cb 0.96 0.04 -0.11 0.00 2.34 0.00 0.00 41.12 44.35 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 0.05 0.61 -1.74 -0.67 5.02 -1.26 -4.91 118.16 115.26 1pdx n LYS 59 Ca 0.17 0.24 -0.30 0.00 -2.02 0.00 0.00 58.31 56.40 1pdx n LYS 59 Cb 0.37 -1.51 0.21 0.00 -0.02 0.00 0.00 35.03 34.08 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 -3.95 0.00 -2.01 -0.18 0.31 -1.16 -4.89 118.33 106.46 1pdx n VAL 60 Ca -0.51 -0.89 -0.42 0.00 -0.01 0.00 0.00 64.34 62.52 1pdx n VAL 60 Cb 0.91 -1.46 -0.03 0.00 -0.91 0.00 0.00 33.84 32.36 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 -5.83 3.16 -1.15 5.55 0.04 -1.26 -4.86 135.00 130.65 1pdx s PRO 61 Ca 0.75 1.24 -0.18 0.00 0.04 0.00 0.00 61.00 62.85 1pdx s PRO 61 Cb -0.03 -4.24 -0.05 0.00 0.04 0.00 0.00 34.50 30.22 1pdx s PRO 61 CO 0.53 -2.07 2.04 0.00 0.04 0.00 0.00 177.00 177.55 1pdx n ALA 62 N 10.90 4.22 -0.91 8.56 0.00 -1.26 -4.75 120.51 137.27 1pdx n ALA 62 Ca 0.23 -3.59 -0.33 0.00 0.00 0.00 0.00 53.44 49.74 1pdx n ALA 62 Cb 0.48 -3.58 0.03 0.00 0.00 0.00 0.00 19.45 16.37 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 7.42 -4.52 -3.02 0.00 0.00 -1.26 -5.01 120.51 114.12 1pdx n ALA 63 Ca 0.50 -1.19 0.00 0.00 0.00 0.00 0.00 53.44 52.76 1pdx n ALA 63 Cb 0.41 -0.67 0.00 0.00 0.00 0.00 0.00 19.45 19.19 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 3.22 1.19 -0.14 0.00 2.04 -1.26 -4.87 115.26 115.44 1pdx n ASN 64 Ca -0.02 -0.42 0.14 0.00 -0.44 0.00 0.00 54.58 53.84 1pdx n ASN 64 Cb 0.64 0.00 0.26 0.00 -2.53 0.00 0.00 39.78 38.15 1pdx n ASN 64 CO 0.00 0.00 0.00 -1.84 -0.44 0.00 0.00 177.26 174.98 1pdx n GLU 65 N -0.17 -0.03 0.14 -3.83 0.28 -1.26 -0.21 120.64 115.56 1pdx n GLU 65 Ca 0.00 0.60 -0.12 0.00 -0.16 0.00 0.00 57.16 57.48 1pdx n GLU 65 Cb 0.00 -1.08 -0.07 0.00 1.43 0.00 0.00 31.44 31.72 1pdx n GLU 65 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1pdx h ARG 66 N 0.00 -0.59 -0.09 3.44 3.08 -1.99 0.37 114.38 118.59 1pdx h ARG 66 Ca 0.37 0.04 0.02 0.00 0.07 0.00 0.00 59.98 60.49 1pdx h ARG 66 Cb 0.99 0.14 -0.00 0.00 0.08 0.00 0.00 29.97 31.17 1pdx h ARG 66 CO -0.33 -0.40 0.07 0.93 -1.07 0.00 0.00 179.97 179.17 1pdx h GLU 67 N -0.62 0.01 0.00 0.04 3.07 -0.93 0.31 114.58 116.46 1pdx h GLU 67 Ca -0.02 -0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.84 1pdx h GLU 67 Cb 0.57 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.48 1pdx h GLU 67 CO -0.13 0.00 0.00 -0.89 -1.40 0.00 0.00 179.01 176.60 1pdx n ILE 68 N -4.51 0.26 0.00 3.13 -0.00 -0.41 -2.31 119.36 115.51 1pdx n ILE 68 Ca -0.01 0.06 0.00 0.00 -0.00 0.00 0.00 62.75 62.81 1pdx n ILE 68 Cb 0.17 -0.64 0.00 0.00 -0.00 0.00 0.00 39.64 39.18 1pdx n ILE 68 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 1pdx n GLY 69 N 1.03 0.41 0.33 7.39 0.00 0.12 -1.36 105.19 113.11 1pdx n GLY 69 Ca 0.08 0.00 0.24 0.00 0.00 0.00 0.00 46.02 46.34 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 0.26 0.07 1.61 -0.00 -1.67 1.43 114.93 116.64 1pdx h MET 70 Ca 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 59.70 59.68 1pdx h MET 70 Cb 0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 31.60 31.54 1pdx h MET 70 CO 0.00 0.17 -0.04 1.25 -0.00 0.00 0.00 176.91 178.30 1pdx h LEU 71 N 0.27 -0.08 -2.37 -0.10 7.12 -1.64 -0.21 115.31 118.29 1pdx h LEU 71 Ca 0.74 -0.21 0.00 0.00 0.13 0.00 0.00 57.88 58.54 1pdx h LEU 71 Cb 1.73 0.02 0.00 0.00 -0.53 0.00 0.00 40.66 41.88 1pdx h LEU 71 CO -0.64 0.16 0.15 -0.08 -0.13 0.00 0.00 178.44 177.90 1pdx h GLU 72 N -0.33 0.00 -0.00 1.25 4.57 0.29 -1.22 114.58 119.12 1pdx h GLU 72 Ca -0.01 0.00 -0.06 0.00 -1.18 0.00 0.00 59.36 58.11 1pdx h GLU 72 Cb 0.29 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.88 1pdx h GLU 72 CO 0.02 0.00 -0.22 0.00 -1.18 0.00 0.00 179.01 177.63 1pdx n VAL 74 N -4.53 0.00 -1.79 0.00 0.24 -0.46 -4.88 118.33 106.90 1pdx n VAL 74 Ca -0.10 -0.41 -0.06 0.00 -2.04 0.00 0.00 64.34 61.73 1pdx n VAL 74 Cb 0.49 -0.04 0.13 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 -2.72 2.31 -3.26 3.34 -1.04 -1.24 -5.01 114.28 106.65 1pdx n THR 75 Ca -0.02 -3.61 0.00 0.00 -2.04 0.00 0.00 64.05 58.38 1pdx n THR 75 Cb 0.59 -0.57 0.00 0.00 -1.82 0.00 0.00 70.33 68.52 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 -0.94 0.00 -0.31 2.41 0.00 -1.21 -4.72 120.51 115.74 1pdx n ALA 76 Ca 0.29 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.62 1pdx n ALA 76 Cb 0.81 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.23 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 -0.13 0.00 -1.39 0.00 2.13 -1.26 -4.88 120.64 115.11 1pdx n GLU 77 Ca 0.00 -0.47 -0.35 0.00 0.66 0.00 0.00 57.16 57.00 1pdx n GLU 77 Cb 0.00 -1.82 0.09 0.00 0.27 0.00 0.00 31.44 29.99 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 5.27 4.47 -4.38 4.31 7.94 -1.26 -4.99 117.00 128.36 1pdx n LEU 78 Ca 0.11 0.69 -0.21 0.00 -1.11 0.00 0.00 56.01 55.49 1pdx n LEU 78 Cb 0.12 -1.48 -0.08 0.00 0.53 0.00 0.00 43.42 42.51 1pdx n LEU 78 CO 0.54 -1.65 -0.16 -0.54 -1.11 0.00 0.00 177.39 174.46 1pdx s LYS 79 N -3.56 1.77 0.26 1.96 -0.14 -1.26 -4.97 119.74 113.79 1pdx s LYS 79 Ca 0.76 -2.04 0.12 0.00 -1.36 0.00 0.00 55.97 53.45 1pdx s LYS 79 Cb -0.34 -0.11 0.27 0.00 -1.68 0.00 0.00 37.83 35.97 1pdx s LYS 79 CO 0.48 -0.54 1.55 -1.00 -0.76 0.00 0.00 175.35 175.08 1pdx h PRO 80 N 2.04 0.00 -0.46 -1.68 0.13 -2.00 -2.95 132.00 127.08 1pdx h PRO 80 Ca -0.31 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.82 1pdx h PRO 80 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1pdx h PRO 80 CO 0.48 0.64 0.00 0.27 -0.23 0.00 0.00 178.00 179.16 1pdx n ASN 81 N -3.59 4.10 -4.37 1.44 0.23 -1.26 -5.03 115.26 106.79 1pdx n ASN 81 Ca -0.00 -2.51 -0.40 0.00 -0.53 0.00 0.00 54.58 51.14 1pdx n ASN 81 Cb 0.68 -0.49 0.02 0.00 -2.08 0.00 0.00 39.78 37.91 1pdx n ASN 81 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 1pdx n SER 82 N 0.50 -2.19 -3.48 0.53 7.64 -1.12 -3.82 113.62 111.69 1pdx n SER 82 Ca 0.21 0.75 -0.13 0.00 1.01 0.00 0.00 58.87 60.71 1pdx n SER 82 Cb 0.79 -1.01 -0.04 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 -1.47 1.07 -0.43 1.43 1.81 -0.63 -4.82 118.95 115.92 1pdx s ARG 83 Ca 0.62 -0.16 -0.01 0.00 -1.72 0.00 0.00 55.73 54.47 1pdx s ARG 83 Cb -0.52 0.50 0.12 0.00 -0.45 0.00 0.00 34.95 34.60 1pdx s ARG 83 CO 0.60 -0.42 0.21 -0.51 -0.68 0.00 0.00 175.30 174.50 1pdx s LEU 84 N -2.06 5.11 0.25 2.53 1.43 -1.26 -1.37 118.68 123.32 1pdx s LEU 84 Ca -0.02 -2.21 0.20 0.00 -1.03 0.00 0.00 54.13 51.06 1pdx s LEU 84 Cb -0.01 -1.78 0.68 0.00 0.03 0.00 0.00 46.19 45.11 1pdx s LEU 84 CO -0.04 -0.48 0.66 0.00 0.23 0.00 0.00 176.35 176.73 1pdx n GLN 87 N -3.38 -0.64 -2.48 0.00 0.00 -0.82 -4.78 117.38 105.27 1pdx n GLN 87 Ca 0.28 -0.38 -0.41 0.00 0.00 0.00 0.00 57.00 56.50 1pdx n GLN 87 Cb 1.64 -0.86 -0.03 0.00 0.00 0.00 0.00 30.24 30.99 1pdx n GLN 87 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1pdx s ILE 88 N -0.02 3.67 0.00 -0.39 -1.09 -0.12 -4.65 121.20 118.61 1pdx s ILE 88 Ca 0.00 0.38 -0.28 0.00 -2.23 0.00 0.00 60.65 58.52 1pdx s ILE 88 Cb 0.00 -4.79 -0.04 0.00 -1.58 0.00 0.00 42.46 36.05 1pdx s ILE 88 CO 0.00 -1.73 0.90 -0.63 -1.23 0.00 0.00 174.94 172.24 1pdx s ILE 89 N 6.18 4.86 -0.22 2.92 1.09 -1.26 -1.30 121.20 133.47 1pdx s ILE 89 Ca 0.39 1.88 -0.27 0.00 -1.10 0.00 0.00 60.65 61.56 1pdx s ILE 89 Cb -0.09 -4.24 -0.00 0.00 -1.06 0.00 0.00 42.46 37.08 1pdx s ILE 89 CO 0.16 0.22 0.93 -0.32 -0.10 0.00 0.00 174.94 175.82 1pdx s MET 90 N 0.76 4.24 0.49 2.79 1.75 -0.33 -4.47 119.30 124.53 1pdx s MET 90 Ca 0.47 1.15 0.07 0.00 -1.25 0.00 0.00 55.69 56.13 1pdx s MET 90 Cb -0.20 -3.63 0.02 0.00 2.84 0.00 0.00 34.83 33.86 1pdx s MET 90 CO 0.25 -0.53 0.47 0.95 -0.65 0.00 0.00 175.02 175.52 1pdx s THR 91 N 2.87 2.26 -0.95 10.11 -4.23 -1.26 -0.18 115.64 124.25 1pdx s THR 91 Ca 0.40 -1.31 0.21 0.00 -1.18 0.00 0.00 61.69 59.81 1pdx s THR 91 Cb -0.15 -2.57 0.18 0.00 1.34 0.00 0.00 72.50 71.29 1pdx s THR 91 CO 0.08 0.00 1.66 -0.81 -0.54 0.00 0.00 174.62 175.01 1pdx n PRO 92 N -1.76 0.02 -0.04 3.99 -0.04 -1.26 -2.44 135.00 133.48 1pdx n PRO 92 Ca 0.04 0.17 -0.09 0.00 -0.04 0.00 0.00 63.50 63.58 1pdx n PRO 92 Cb 0.62 -1.54 -0.14 0.00 -0.04 0.00 0.00 33.50 32.40 1pdx n PRO 92 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1pdx n GLU 93 N -1.58 0.65 -0.54 0.54 0.28 -1.26 -3.88 120.64 114.85 1pdx n GLU 93 Ca 0.05 0.23 -0.04 0.00 -0.16 0.00 0.00 57.16 57.23 1pdx n GLU 93 Cb 0.24 -1.73 0.15 0.00 1.43 0.00 0.00 31.44 31.54 1pdx n GLU 93 CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 1pdx n LEU 94 N -3.00 4.16 -4.57 -1.84 4.77 -1.02 -4.86 117.00 110.63 1pdx n LEU 94 Ca -0.21 -2.15 -0.39 0.00 -0.03 0.00 0.00 56.01 53.22 1pdx n LEU 94 Cb 1.08 -0.63 -0.03 0.00 -2.33 0.00 0.00 43.42 41.50 1pdx n LEU 94 CO 0.44 0.61 1.83 1.51 -1.33 0.00 0.00 177.39 180.45 1pdx s ASP 95 N -0.27 5.07 0.00 -1.43 -4.77 -1.15 -2.16 116.67 111.97 1pdx s ASP 95 Ca 0.28 1.19 0.00 0.00 -3.30 0.00 0.00 52.55 50.73 1pdx s ASP 95 Cb 0.23 -2.51 0.00 0.00 -1.09 0.00 0.00 42.92 39.54 1pdx s ASP 95 CO 0.07 -2.37 0.00 0.61 0.70 0.00 0.00 175.17 174.18 1pdx n GLY 96 N 5.80 1.40 3.64 2.12 0.00 0.09 -4.48 105.19 113.76 1pdx n GLY 96 Ca 0.30 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.90 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 2.24 -3.95 -0.61 0.13 -0.92 -4.76 119.36 111.50 1pdx n ILE 97 Ca 0.00 -0.50 -0.34 0.00 -1.10 0.00 0.00 62.75 60.81 1pdx n ILE 97 Cb 0.00 -1.28 -0.14 0.00 -0.84 0.00 0.00 39.64 37.38 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 -1.17 2.85 0.19 9.51 1.01 -1.26 -0.78 120.40 130.74 1pdx s VAL 98 Ca 0.60 -1.24 0.01 0.00 0.00 0.00 0.00 61.98 61.35 1pdx s VAL 98 Cb -0.58 -2.55 -0.04 0.00 0.00 0.00 0.00 36.38 33.21 1pdx s VAL 98 CO 0.59 0.05 0.35 -0.69 0.00 0.00 0.00 175.10 175.40 1pdx s VAL 99 N 1.27 5.25 -0.13 2.92 1.01 -0.43 0.21 120.40 130.51 1pdx s VAL 99 Ca -0.03 -0.57 0.02 0.00 0.00 0.00 0.00 61.98 61.40 1pdx s VAL 99 Cb -0.18 -3.76 0.01 0.00 0.00 0.00 0.00 36.38 32.45 1pdx s VAL 99 CO -0.03 -0.18 -0.18 -1.81 0.00 0.00 0.00 175.10 172.90 1pdx s ASP 100 N -3.32 2.76 -0.13 3.32 1.01 1.56 0.29 116.67 122.15 1pdx s ASP 100 Ca 0.36 -0.51 -0.09 0.00 0.71 0.00 0.00 52.55 53.03 1pdx s ASP 100 Cb -0.11 -1.25 -0.04 0.00 1.01 0.00 0.00 42.92 42.52 1pdx s ASP 100 CO 0.29 0.04 0.17 -0.69 0.21 0.00 0.00 175.17 175.19 1pdx s VAL 101 N 0.95 5.44 0.64 -1.27 1.01 -0.23 0.27 120.40 127.20 1pdx s VAL 101 Ca -0.06 0.28 -0.03 0.00 0.00 0.00 0.00 61.98 62.17 1pdx s VAL 101 Cb -0.15 -3.45 0.06 0.00 0.00 0.00 0.00 36.38 32.83 1pdx s VAL 101 CO -0.02 0.57 0.91 -2.16 0.00 0.00 0.00 175.10 174.39 1pdx s PRO 102 N -0.67 2.29 0.11 2.72 0.04 -1.26 -2.99 135.00 135.24 1pdx s PRO 102 Ca 0.14 -0.55 0.23 0.00 0.04 0.00 0.00 61.00 60.86 1pdx s PRO 102 Cb -0.12 -2.32 0.11 0.00 0.04 0.00 0.00 34.50 32.21 1pdx s PRO 102 CO 0.04 -1.04 1.10 -3.47 0.04 0.00 0.00 177.00 173.66 1pdx n ASP 103 N -2.67 0.67 -3.89 6.66 -0.08 -1.26 -4.38 116.55 111.59 1pdx n ASP 103 Ca 0.09 0.05 -0.35 0.00 -1.51 0.00 0.00 54.79 53.06 1pdx n ASP 103 Cb 0.60 0.56 -0.05 0.00 2.34 0.00 0.00 41.12 44.57 1pdx n ASP 103 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1pdx n ARG 104 N -2.21 3.00 -2.34 -0.67 5.12 -1.26 -4.92 116.66 113.38 1pdx n ARG 104 Ca 0.02 -4.55 -0.40 0.00 -1.93 0.00 0.00 57.85 50.98 1pdx n ARG 104 Cb 0.47 -2.39 0.02 0.00 -1.16 0.00 0.00 32.46 29.41 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 1.67 4.50 0.00 5.56 6.02 -1.26 -3.33 117.38 130.53 1pdx n GLN 105 Ca 0.25 -4.16 0.10 0.00 -0.01 0.00 0.00 57.00 53.17 1pdx n GLN 105 Cb 0.37 -2.41 0.57 0.00 1.02 0.00 0.00 30.24 29.78 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 -1.01 0.00 0.00 177.06 173.38