#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 2.88 -0.01 4.33 1.02 -1.26 -1.70 119.74 124.99 1pdx s LYS 2 Ca 0.00 2.04 0.01 0.00 0.02 0.00 0.00 55.97 58.03 1pdx s LYS 2 Cb 0.00 -2.00 0.01 0.00 -0.52 0.00 0.00 37.83 35.32 1pdx s LYS 2 CO 0.00 -1.34 -0.01 0.08 -0.92 0.00 0.00 175.35 173.16 1pdx s VAL 3 N -1.42 0.18 -0.34 3.17 1.01 -1.17 -0.78 120.40 121.04 1pdx s VAL 3 Ca 0.77 -0.02 0.00 0.00 0.00 0.00 0.00 61.98 62.74 1pdx s VAL 3 Cb -0.36 -0.21 0.14 0.00 0.00 0.00 0.00 36.38 35.95 1pdx s VAL 3 CO 0.40 0.09 0.26 -0.69 0.00 0.00 0.00 175.10 175.16 1pdx s VAL 4 N 0.40 -0.09 0.24 2.92 1.01 0.07 0.06 120.40 125.01 1pdx s VAL 4 Ca -0.04 -1.25 -0.30 0.00 0.00 0.00 0.00 61.98 60.40 1pdx s VAL 4 Cb -0.06 -0.94 -0.09 0.00 0.00 0.00 0.00 36.38 35.28 1pdx s VAL 4 CO -0.01 -0.78 1.24 -0.31 0.00 0.00 0.00 175.10 175.24 1pdx s TYR 5 N 1.44 3.32 0.38 5.22 1.51 -1.21 -1.38 117.35 126.62 1pdx s TYR 5 Ca 0.16 1.41 0.07 0.00 -1.01 0.00 0.00 57.07 57.70 1pdx s TYR 5 Cb -0.19 -3.51 0.00 0.00 -0.11 0.00 0.00 41.96 38.15 1pdx s TYR 5 CO -0.08 -1.45 0.52 0.08 -1.11 0.00 0.00 175.55 173.51 1pdx s VAL 6 N -0.46 3.55 0.00 0.71 1.01 0.79 -0.60 120.40 125.39 1pdx s VAL 6 Ca 0.52 -0.99 0.00 0.00 0.00 0.00 0.00 61.98 61.50 1pdx s VAL 6 Cb -0.35 -3.21 0.00 0.00 0.00 0.00 0.00 36.38 32.82 1pdx s VAL 6 CO 0.42 -0.08 0.00 -1.54 0.00 0.00 0.00 175.10 173.89 1pdx n SER 7 N -1.75 0.18 -0.01 3.32 3.41 0.75 -1.07 113.62 118.46 1pdx n SER 7 Ca 0.04 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.56 1pdx n SER 7 Cb 0.59 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 0.45 -0.16 0.00 0.00 175.04 175.33 1pdx h HIS 8 N 0.00 0.02 -0.01 7.33 -0.00 -1.71 -3.26 115.15 117.53 1pdx h HIS 8 Ca 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.35 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 1.03 -0.36 -0.40 -0.00 0.00 0.00 177.93 178.20 1pdx n ASP 9 N -3.11 1.06 0.00 2.45 5.68 -1.26 -4.93 116.55 116.43 1pdx n ASP 9 Ca -0.15 -0.86 0.00 0.00 -0.50 0.00 0.00 54.79 53.28 1pdx n ASP 9 Cb 1.03 0.24 0.00 0.00 -1.14 0.00 0.00 41.12 41.25 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 1.39 1.94 3.64 6.12 0.00 -1.24 -5.06 105.19 111.97 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 -0.32 0.02 -4.18 2.61 -1.04 -1.26 -3.89 114.28 106.22 1pdx n THR 11 Ca 0.00 -0.00 -0.08 0.00 -2.04 0.00 0.00 64.05 61.93 1pdx n THR 11 Cb 0.00 -1.29 -0.02 0.00 -1.82 0.00 0.00 70.33 67.20 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 3.23 1.58 -3.97 -2.82 1.74 -1.26 0.27 116.66 115.42 1pdx n ARG 12 Ca 0.18 -0.89 -0.19 0.00 -0.77 0.00 0.00 57.85 56.17 1pdx n ARG 12 Cb 0.25 0.27 -0.06 0.00 -1.02 0.00 0.00 32.46 31.90 1pdx n ARG 12 CO 0.00 0.00 0.00 2.89 -1.52 0.00 0.00 177.63 179.00 1pdx n ARG 13 N -0.30 0.47 -3.40 5.56 0.00 0.23 -4.93 116.66 114.29 1pdx n ARG 13 Ca -0.05 -2.89 -0.08 0.00 -0.00 0.00 0.00 57.85 54.83 1pdx n ARG 13 Cb 0.16 2.00 -0.08 0.00 -0.00 0.00 0.00 32.46 34.53 1pdx n ARG 13 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.63 176.42 1pdx s GLU 14 N -3.23 0.35 0.00 2.89 2.02 -1.25 -3.29 118.70 116.18 1pdx s GLU 14 Ca 0.26 0.66 0.00 0.00 0.02 0.00 0.00 54.97 55.92 1pdx s GLU 14 Cb 0.01 -0.26 0.00 0.00 0.10 0.00 0.00 34.13 33.98 1pdx s GLU 14 CO 0.19 -0.56 0.00 1.28 0.02 0.00 0.00 175.26 176.19 1pdx n LEU 15 N 5.37 0.00 -2.97 1.80 4.77 0.11 -4.91 117.00 121.18 1pdx n LEU 15 Ca -0.04 0.00 -0.16 0.00 -0.03 0.00 0.00 56.01 55.78 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 0.05 0.00 -0.03 -0.67 -1.33 0.00 0.00 177.39 175.40 1pdx n ASP 16 N 0.00 -1.32 -4.59 -1.43 2.03 -1.26 -3.03 116.55 106.95 1pdx n ASP 16 Ca 0.00 -3.05 -0.42 0.00 0.52 0.00 0.00 54.79 51.84 1pdx n ASP 16 Cb 0.00 0.63 -0.05 0.00 -0.72 0.00 0.00 41.12 40.98 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 -0.33 4.67 0.05 5.18 1.01 -0.69 -4.66 120.40 125.63 1pdx s VAL 17 Ca 0.33 1.00 -0.00 0.00 0.00 0.00 0.00 61.98 63.31 1pdx s VAL 17 Cb 0.22 -4.26 0.01 0.00 0.00 0.00 0.00 36.38 32.34 1pdx s VAL 17 CO -0.17 -0.48 0.06 0.00 0.00 0.00 0.00 175.10 174.52 1pdx n ALA 18 N 6.57 -0.01 -1.79 5.51 0.00 -1.26 0.26 120.51 129.79 1pdx n ALA 18 Ca 0.05 -0.11 -0.43 0.00 0.00 0.00 0.00 53.44 52.94 1pdx n ALA 18 Cb 0.48 0.01 -0.03 0.00 0.00 0.00 0.00 19.45 19.92 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 -1.25 5.70 0.00 0.00 -4.77 0.19 -0.97 116.67 115.57 1pdx s ASP 19 Ca 0.04 1.67 0.00 0.00 -3.30 0.00 0.00 52.55 50.96 1pdx s ASP 19 Cb -0.00 -2.52 0.00 0.00 -1.09 0.00 0.00 42.92 39.31 1pdx s ASP 19 CO 0.03 -1.80 0.00 0.61 0.70 0.00 0.00 175.17 174.70 1pdx n GLY 20 N 5.54 2.14 3.81 2.12 0.00 -1.22 -5.01 105.19 112.58 1pdx n GLY 20 Ca 0.26 0.00 -0.37 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 5.29 0.01 1.61 1.01 -0.14 -4.94 120.40 120.98 1pdx s VAL 21 Ca 0.00 0.51 -0.15 0.00 0.00 0.00 0.00 61.98 62.34 1pdx s VAL 21 Cb 0.00 -3.57 -0.06 0.00 0.00 0.00 0.00 36.38 32.75 1pdx s VAL 21 CO 0.00 0.52 0.42 -0.94 0.00 0.00 0.00 175.10 175.10 1pdx s SER 22 N -0.49 6.82 0.60 3.32 1.04 -1.26 -1.26 113.70 122.47 1pdx s SER 22 Ca 0.18 0.98 0.28 0.00 0.48 0.00 0.00 55.95 57.86 1pdx s SER 22 Cb -0.14 -2.25 1.29 0.00 0.10 0.00 0.00 66.02 65.02 1pdx s SER 22 CO 0.06 0.31 1.68 -0.07 0.98 0.00 0.00 173.24 176.21 1pdx h LEU 23 N 4.64 0.00 -1.03 2.42 3.38 -1.20 3.36 115.31 126.88 1pdx h LEU 23 Ca -0.51 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.36 1pdx h LEU 23 Cb 1.22 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.95 1pdx h LEU 23 CO 0.62 0.00 -0.48 -0.03 0.09 0.00 0.00 178.44 178.64 1pdx h MET 24 N 0.00 0.00 0.00 1.13 1.85 -1.51 0.23 114.93 116.63 1pdx h MET 24 Ca 0.31 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 59.40 1pdx h MET 24 Cb 1.79 0.00 0.00 0.00 0.43 0.00 0.00 31.60 33.82 1pdx h MET 24 CO -0.00 0.48 0.00 0.94 -0.40 0.00 0.00 176.91 177.93 1pdx n GLN 25 N -3.92 0.00 -0.22 0.39 7.27 1.11 -2.68 117.38 119.33 1pdx n GLN 25 Ca -0.01 0.46 -0.00 0.00 0.07 0.00 0.00 57.00 57.51 1pdx n GLN 25 Cb 0.50 -1.07 0.07 0.00 2.41 0.00 0.00 30.24 32.15 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 0.44 -0.95 1.69 0.00 -1.52 0.17 119.26 117.09 1pdx h ALA 26 Ca 0.00 0.26 0.25 0.00 0.00 0.00 0.00 54.91 55.42 1pdx h ALA 26 Cb 0.00 0.50 -0.13 0.00 0.00 0.00 0.00 17.79 18.16 1pdx h ALA 26 CO 0.00 -0.42 0.47 0.00 0.00 0.00 0.00 179.25 179.30 1pdx h ALA 27 N 1.66 1.62 0.00 0.00 0.00 -1.07 1.95 119.26 123.42 1pdx h ALA 27 Ca 0.32 0.16 0.00 0.00 0.00 0.00 0.00 54.91 55.39 1pdx h ALA 27 Cb 0.48 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.40 1pdx h ALA 27 CO -0.68 -0.37 0.00 0.28 0.00 0.00 0.00 179.25 178.48 1pdx n VAL 28 N -5.02 0.00 -0.08 0.00 0.31 0.54 0.15 118.33 114.23 1pdx n VAL 28 Ca 0.25 0.00 -0.08 0.00 -0.01 0.00 0.00 64.34 64.50 1pdx n VAL 28 Cb 0.75 -0.40 -0.13 0.00 -0.91 0.00 0.00 33.84 33.15 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 -0.89 1.03 -0.32 4.52 2.88 0.65 -4.35 113.62 117.13 1pdx n SER 29 Ca 0.19 -0.00 0.11 0.00 -1.33 0.00 0.00 58.87 57.83 1pdx n SER 29 Cb 0.09 0.86 -0.01 0.00 -0.75 0.00 0.00 64.21 64.40 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 -2.62 1.63 -0.10 -3.46 0.23 -0.36 -4.95 115.26 105.63 1pdx n ASN 30 Ca -0.27 -1.29 0.00 0.00 -0.53 0.00 0.00 54.58 52.49 1pdx n ASN 30 Cb 1.03 0.60 0.00 0.00 -2.08 0.00 0.00 39.78 39.33 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 1.44 0.91 0.15 4.83 0.00 -0.74 -5.00 105.19 106.78 1pdx n GLY 31 Ca 0.08 -0.57 -0.10 0.00 0.00 0.00 0.00 46.02 45.42 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 0.72 -0.13 -0.61 2.04 0.10 -3.26 117.51 116.37 1pdx h ILE 32 Ca 0.00 -1.05 -0.50 0.00 1.00 0.00 0.00 64.86 64.31 1pdx h ILE 32 Cb 0.69 1.21 -0.03 0.00 -0.74 0.00 0.00 36.82 37.95 1pdx h ILE 32 CO 0.00 0.19 2.09 -1.22 0.00 0.00 0.00 178.15 179.20 1pdx n TYR 33 N -4.95 1.53 0.32 1.37 4.01 -1.22 -4.65 117.16 113.58 1pdx n TYR 33 Ca -0.07 -2.46 0.10 0.00 -0.16 0.00 0.00 57.90 55.31 1pdx n TYR 33 Cb 0.25 -2.08 0.54 0.00 -0.31 0.00 0.00 39.34 37.75 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 4.17 0.00 -3.80 7.72 2.03 -1.89 -3.41 116.42 121.23 1pdx h ASP 34 Ca 0.60 0.00 -0.46 0.00 -0.73 0.00 0.00 57.03 56.44 1pdx h ASP 34 Cb 0.74 0.00 0.17 0.00 -0.83 0.00 0.00 39.33 39.42 1pdx h ASP 34 CO 1.17 0.00 0.16 -0.51 -1.03 0.00 0.00 179.24 179.03 1pdx s ILE 35 N -4.00 2.24 -0.81 4.15 2.07 -1.26 -4.94 121.20 118.65 1pdx s ILE 35 Ca -0.02 0.08 -0.01 0.00 -1.41 0.00 0.00 60.65 59.29 1pdx s ILE 35 Cb 0.06 -2.42 0.35 0.00 0.13 0.00 0.00 42.46 40.59 1pdx s ILE 35 CO 0.18 -0.10 1.84 0.52 -1.91 0.00 0.00 174.94 175.47 1pdx n VAL 36 N -4.30 3.80 -3.44 4.00 0.31 -1.26 -4.79 118.33 112.65 1pdx n VAL 36 Ca 0.06 -4.68 -0.27 0.00 -0.01 0.00 0.00 64.34 59.43 1pdx n VAL 36 Cb 0.55 -1.30 -0.08 0.00 -0.91 0.00 0.00 33.84 32.11 1pdx n VAL 36 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pdx n GLY 37 N -0.45 4.78 3.11 2.92 0.00 -1.26 -5.03 105.19 109.25 1pdx n GLY 37 Ca 0.50 -2.76 -0.33 0.00 0.00 0.00 0.00 46.02 43.43 1pdx n GLY 37 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pdx s ASP 38 N -2.44 3.31 -0.29 1.61 1.01 -1.26 -4.57 116.67 114.04 1pdx s ASP 38 Ca 0.39 -0.75 0.12 0.00 0.71 0.00 0.00 52.55 53.02 1pdx s ASP 38 Cb 0.14 -1.48 0.79 0.00 1.01 0.00 0.00 42.92 43.38 1pdx s ASP 38 CO -0.02 -0.03 1.79 0.00 0.21 0.00 0.00 175.17 177.12 1pdx n GLY 40 N 0.22 -0.24 3.16 0.00 0.00 -1.26 -2.01 105.19 105.06 1pdx n GLY 40 Ca 0.35 0.07 -0.21 0.00 0.00 0.00 0.00 46.02 46.23 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 -1.71 -0.49 1.29 -0.02 0.00 -1.26 -4.80 105.19 98.20 1pdx n GLY 41 Ca 0.01 0.07 0.10 0.00 0.00 0.00 0.00 46.02 46.20 1pdx n GLY 41 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1pdx n SER 42 N -2.19 4.05 -3.42 1.61 3.41 -0.85 -4.97 113.62 111.26 1pdx n SER 42 Ca -0.04 -2.20 -0.22 0.00 -0.26 0.00 0.00 58.87 56.15 1pdx n SER 42 Cb 0.56 -0.48 0.06 0.00 -0.26 0.00 0.00 64.21 64.09 1pdx n SER 42 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1pdx n ALA 43 N 1.17 -2.52 -0.80 7.33 0.00 -1.26 -4.92 120.51 119.52 1pdx n ALA 43 Ca 0.23 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.65 1pdx n ALA 43 Cb 0.69 -5.10 0.00 0.00 0.00 0.00 0.00 19.45 15.04 1pdx n ALA 43 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1pdx n SER 44 N -2.99 0.35 -2.59 0.00 7.64 -1.26 -4.96 113.62 109.80 1pdx n SER 44 Ca -0.08 -1.14 -0.13 0.00 1.01 0.00 0.00 58.87 58.53 1pdx n SER 44 Cb 0.61 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.77 1pdx n SER 44 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pdx n ALA 46 N -1.85 0.94 0.51 0.00 0.00 -1.26 -4.77 120.51 114.08 1pdx n ALA 46 Ca -0.08 -0.38 0.13 0.00 0.00 0.00 0.00 53.44 53.11 1pdx n ALA 46 Cb 0.34 0.00 0.42 0.00 0.00 0.00 0.00 19.45 20.21 1pdx n ALA 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pdx h THR 47 N 2.87 0.00 -0.35 0.00 1.03 -1.69 -3.09 112.91 111.68 1pdx h THR 47 Ca 0.00 -0.47 -0.14 0.00 -0.01 0.00 0.00 66.41 65.79 1pdx h THR 47 Cb 0.97 1.41 -0.08 0.00 -1.07 0.00 0.00 68.15 69.37 1pdx h THR 47 CO 0.00 0.00 0.18 0.00 -0.01 0.00 0.00 175.52 175.69 1pdx s HIS 49 N -1.49 2.85 0.07 0.00 5.65 -1.17 -2.99 115.29 118.21 1pdx s HIS 49 Ca 0.23 0.80 -0.01 0.00 0.25 0.00 0.00 55.06 56.33 1pdx s HIS 49 Cb 0.19 -3.68 0.01 0.00 -1.18 0.00 0.00 32.58 27.91 1pdx s HIS 49 CO 0.05 -2.52 0.12 1.33 -0.65 0.00 0.00 174.74 173.07 1pdx n VAL 50 N 4.62 0.00 -3.62 0.89 0.24 -0.67 -4.36 118.33 115.44 1pdx n VAL 50 Ca 0.13 -0.27 -0.23 0.00 -2.04 0.00 0.00 64.34 61.93 1pdx n VAL 50 Cb 0.43 0.20 -0.17 0.00 -1.47 0.00 0.00 33.84 32.84 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 -5.92 0.08 0.05 6.34 2.02 0.71 -2.09 117.35 118.55 1pdx s TYR 51 Ca 0.04 -0.04 -0.30 0.00 -0.37 0.00 0.00 57.07 56.41 1pdx s TYR 51 Cb -0.00 -0.57 -0.04 0.00 -0.40 0.00 0.00 41.96 40.94 1pdx s TYR 51 CO 0.03 -0.42 0.95 0.08 -1.57 0.00 0.00 175.55 174.62 1pdx s VAL 52 N 2.18 4.69 0.92 0.71 1.01 -1.26 0.40 120.40 129.05 1pdx s VAL 52 Ca 0.03 2.03 -0.16 0.00 0.00 0.00 0.00 61.98 63.88 1pdx s VAL 52 Cb -0.15 -4.31 -0.10 0.00 0.00 0.00 0.00 36.38 31.83 1pdx s VAL 52 CO -0.08 0.25 -0.34 -0.46 0.00 0.00 0.00 175.10 174.47 1pdx n ASN 53 N 3.31 -4.48 0.00 3.32 2.04 0.23 -4.65 115.26 115.03 1pdx n ASN 53 Ca 0.04 0.30 0.08 0.00 -0.44 0.00 0.00 54.58 54.55 1pdx n ASN 53 Cb 0.50 -0.91 0.49 0.00 -2.53 0.00 0.00 39.78 37.33 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 1.14 0.61 -0.20 -3.83 0.28 -1.26 -2.44 120.64 114.93 1pdx n GLU 54 Ca 0.02 0.00 0.12 0.00 -0.16 0.00 0.00 57.16 57.14 1pdx n GLU 54 Cb 0.54 -1.42 0.24 0.00 1.43 0.00 0.00 31.44 32.22 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 -0.92 2.42 -1.01 -1.84 0.00 -1.26 -4.23 120.51 113.66 1pdx n ALA 55 Ca 0.12 -0.99 0.00 0.00 0.00 0.00 0.00 53.44 52.57 1pdx n ALA 55 Cb 0.06 -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 1.43 0.00 0.02 0.00 3.01 -1.02 -4.58 117.46 116.32 1pdx n PHE 56 Ca 0.20 0.00 -0.21 0.00 1.01 0.00 0.00 57.45 58.44 1pdx n PHE 56 Cb 0.59 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.92 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 1.98 0.69 -0.02 4.37 1.35 -1.71 -3.06 112.91 116.51 1pdx h THR 57 Ca 0.00 -2.39 0.00 0.00 -0.55 0.00 0.00 66.41 63.47 1pdx h THR 57 Cb 0.74 2.56 0.00 0.00 -1.73 0.00 0.00 68.15 69.72 1pdx h THR 57 CO 0.00 0.89 -0.15 -0.67 -0.25 0.00 0.00 175.52 175.34 1pdx n ASP 58 N -3.49 2.15 -0.13 5.36 2.03 -1.26 -4.08 116.55 117.12 1pdx n ASP 58 Ca -0.30 -1.62 -0.27 0.00 0.52 0.00 0.00 54.79 53.12 1pdx n ASP 58 Cb 1.05 0.13 -0.11 0.00 -0.72 0.00 0.00 41.12 41.48 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 0.48 0.60 -1.78 -0.67 5.02 -1.26 -4.94 118.16 115.62 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 0.48 -1.51 0.22 0.00 -0.02 0.00 0.00 35.03 34.19 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 -4.03 0.00 -2.08 -0.18 0.31 -1.15 -4.90 118.33 106.29 1pdx n VAL 60 Ca -0.51 -0.91 -0.42 0.00 -0.01 0.00 0.00 64.34 62.49 1pdx n VAL 60 Cb 0.90 -1.46 -0.03 0.00 -0.91 0.00 0.00 33.84 32.35 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 -5.87 3.16 -0.49 5.55 0.04 -1.26 -4.84 135.00 131.28 1pdx s PRO 61 Ca 0.76 1.07 -0.29 0.00 0.04 0.00 0.00 61.00 62.57 1pdx s PRO 61 Cb -0.03 -4.22 -0.31 0.00 0.04 0.00 0.00 34.50 29.97 1pdx s PRO 61 CO 0.54 -2.08 1.83 0.00 0.04 0.00 0.00 177.00 177.33 1pdx n ALA 62 N 10.76 0.58 -0.98 8.56 0.00 -1.26 -4.70 120.51 133.48 1pdx n ALA 62 Ca 0.21 -2.50 -0.32 0.00 0.00 0.00 0.00 53.44 50.83 1pdx n ALA 62 Cb 0.49 -3.57 0.02 0.00 0.00 0.00 0.00 19.45 16.38 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 13.88 -3.52 -2.41 0.00 0.00 -1.26 -4.98 120.51 122.23 1pdx n ALA 63 Ca 0.44 -0.21 0.00 0.00 0.00 0.00 0.00 53.44 53.68 1pdx n ALA 63 Cb 0.44 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 18.78 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 2.37 0.79 -0.26 0.00 6.94 -1.26 -4.74 115.26 119.10 1pdx n ASN 64 Ca 0.04 0.00 0.21 0.00 -0.02 0.00 0.00 54.58 54.81 1pdx n ASN 64 Cb 0.42 0.00 0.35 0.00 -2.36 0.00 0.00 39.78 38.19 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 0.08 -3.83 0.28 -1.26 0.30 120.64 116.19 1pdx n GLU 65 Ca 0.00 0.59 -0.07 0.00 -0.16 0.00 0.00 57.16 57.53 1pdx n GLU 65 Cb 0.00 -1.21 -0.04 0.00 1.43 0.00 0.00 31.44 31.62 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 -0.33 -0.09 3.44 2.47 -1.99 0.94 114.38 118.83 1pdx h ARG 66 Ca 0.44 0.02 -0.00 0.00 -1.26 0.00 0.00 59.98 59.18 1pdx h ARG 66 Cb 1.50 0.07 -0.00 0.00 -1.65 0.00 0.00 29.97 29.89 1pdx h ARG 66 CO -0.17 -0.22 0.05 1.49 0.56 0.00 0.00 179.97 181.68 1pdx h GLU 67 N -0.34 0.12 0.00 0.04 4.57 -0.46 -1.43 114.58 117.08 1pdx h GLU 67 Ca -0.01 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.15 1pdx h GLU 67 Cb 0.31 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.88 1pdx h GLU 67 CO -0.07 0.13 0.07 -0.89 -1.18 0.00 0.00 179.01 177.08 1pdx n ILE 68 N -5.00 1.30 0.00 2.32 -0.00 -0.57 -0.99 119.36 116.42 1pdx n ILE 68 Ca -0.06 0.63 0.00 0.00 -0.00 0.00 0.00 62.75 63.33 1pdx n ILE 68 Cb 0.06 -1.63 0.00 0.00 -0.00 0.00 0.00 39.64 38.06 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 -1.36 0.66 0.37 7.39 0.00 0.32 -1.93 105.19 110.64 1pdx n GLY 69 Ca -0.01 0.00 0.28 0.00 0.00 0.00 0.00 46.02 46.29 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 0.23 0.06 1.61 -0.00 -1.57 1.17 114.93 116.43 1pdx h MET 70 Ca 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 59.70 59.68 1pdx h MET 70 Cb 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 31.60 31.55 1pdx h MET 70 CO 0.00 0.15 -0.03 1.25 -0.00 0.00 0.00 176.91 178.28 1pdx h LEU 71 N 0.23 -0.06 -2.45 -0.10 7.12 -1.26 -0.98 115.31 117.81 1pdx h LEU 71 Ca 0.76 -0.23 0.02 0.00 0.13 0.00 0.00 57.88 58.56 1pdx h LEU 71 Cb 1.94 0.02 -0.00 0.00 -0.53 0.00 0.00 40.66 42.09 1pdx h LEU 71 CO -0.56 0.19 0.16 -0.08 -0.13 0.00 0.00 178.44 178.02 1pdx h GLU 72 N -0.33 0.00 0.20 1.25 4.81 0.19 -1.44 114.58 119.25 1pdx h GLU 72 Ca -0.01 0.00 -0.26 0.00 -0.13 0.00 0.00 59.36 58.96 1pdx h GLU 72 Cb 0.29 0.00 0.03 0.00 0.63 0.00 0.00 28.75 29.70 1pdx h GLU 72 CO 0.01 0.00 -1.16 0.00 -0.73 0.00 0.00 179.01 177.13 1pdx n VAL 74 N -3.92 0.00 -1.60 0.00 0.24 -0.48 -4.89 118.33 107.68 1pdx n VAL 74 Ca -0.16 -0.40 0.06 0.00 -2.04 0.00 0.00 64.34 61.80 1pdx n VAL 74 Cb 0.97 0.00 0.20 0.00 -1.47 0.00 0.00 33.84 33.54 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 -2.52 2.14 -3.28 3.34 -1.04 -1.25 -5.01 114.28 106.66 1pdx n THR 75 Ca -0.02 -3.14 0.00 0.00 -2.04 0.00 0.00 64.05 58.85 1pdx n THR 75 Cb 0.56 -0.21 0.00 0.00 -1.82 0.00 0.00 70.33 68.86 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 -1.09 0.00 -0.28 2.41 0.00 -1.22 -4.80 120.51 115.53 1pdx n ALA 76 Ca 0.19 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.51 1pdx n ALA 76 Cb 0.70 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.12 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 -0.23 0.00 -1.45 0.00 2.13 -1.26 -4.88 120.64 114.95 1pdx n GLU 77 Ca 0.00 -0.52 -0.36 0.00 0.66 0.00 0.00 57.16 56.94 1pdx n GLU 77 Cb 0.00 -1.91 0.09 0.00 0.27 0.00 0.00 31.44 29.89 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 5.57 4.69 0.00 4.31 7.94 -1.26 -4.99 117.00 133.26 1pdx n LEU 78 Ca 0.12 0.72 -0.17 0.00 -1.11 0.00 0.00 56.01 55.57 1pdx n LEU 78 Cb 0.13 -1.49 -0.04 0.00 0.53 0.00 0.00 43.42 42.55 1pdx n LEU 78 CO 0.59 -1.56 -0.11 0.29 -1.11 0.00 0.00 177.39 175.49 1pdx n LYS 79 N -2.17 0.81 0.05 1.96 4.01 -1.26 -4.97 118.16 116.59 1pdx n LYS 79 Ca 0.14 -2.19 -0.07 0.00 -0.51 0.00 0.00 58.31 55.68 1pdx n LYS 79 Cb 0.49 1.08 -0.12 0.00 -0.51 0.00 0.00 35.03 35.97 1pdx n LYS 79 CO 0.00 0.00 0.00 -1.00 -1.11 0.00 0.00 177.40 175.29 1pdx h PRO 80 N 0.00 0.00 -0.51 1.97 0.13 -2.00 -3.16 132.00 128.43 1pdx h PRO 80 Ca -0.21 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.92 1pdx h PRO 80 Cb 0.77 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.90 1pdx h PRO 80 CO 0.34 0.97 0.00 0.27 -0.23 0.00 0.00 178.00 179.34 1pdx n ASN 81 N -3.33 3.92 -4.38 1.44 0.23 -1.26 -5.02 115.26 106.86 1pdx n ASN 81 Ca -0.01 -2.31 -0.41 0.00 -0.53 0.00 0.00 54.58 51.32 1pdx n ASN 81 Cb 0.95 -0.45 0.01 0.00 -2.08 0.00 0.00 39.78 38.21 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 0.78 -1.86 -3.54 0.53 7.64 -1.20 -4.04 113.62 111.93 1pdx n SER 82 Ca 0.20 0.81 -0.11 0.00 1.01 0.00 0.00 58.87 60.78 1pdx n SER 82 Cb 0.70 -1.02 -0.04 0.00 -1.01 0.00 0.00 64.21 62.83 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 -1.44 0.76 -0.28 1.43 0.52 -0.89 -4.87 118.95 114.18 1pdx s ARG 83 Ca 0.62 -0.01 -0.10 0.00 -0.52 0.00 0.00 55.73 55.73 1pdx s ARG 83 Cb -0.56 0.35 -0.03 0.00 0.52 0.00 0.00 34.95 35.23 1pdx s ARG 83 CO 0.60 -0.28 0.15 -0.51 0.02 0.00 0.00 175.30 175.28 1pdx s LEU 84 N -1.64 3.88 0.39 2.53 1.43 -1.26 -1.67 118.68 122.34 1pdx s LEU 84 Ca -0.01 -0.17 0.31 0.00 -1.03 0.00 0.00 54.13 53.23 1pdx s LEU 84 Cb -0.01 -2.04 1.05 0.00 0.03 0.00 0.00 46.19 45.23 1pdx s LEU 84 CO -0.01 -0.08 1.02 0.00 0.23 0.00 0.00 176.35 177.51 1pdx n GLN 87 N -0.59 1.78 -4.11 0.00 1.13 0.59 -4.94 117.38 111.25 1pdx n GLN 87 Ca 0.04 -1.11 -0.33 0.00 -1.94 0.00 0.00 57.00 53.66 1pdx n GLN 87 Cb 0.02 -0.86 -0.16 0.00 0.11 0.00 0.00 30.24 29.35 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 -0.63 2.01 -0.18 5.09 -1.09 -1.13 -4.15 121.20 121.12 1pdx s ILE 88 Ca 0.00 -0.92 -0.08 0.00 -2.23 0.00 0.00 60.65 57.41 1pdx s ILE 88 Cb 0.00 -1.83 -0.04 0.00 -1.58 0.00 0.00 42.46 39.01 1pdx s ILE 88 CO 0.00 0.52 0.09 -0.63 -1.23 0.00 0.00 174.94 173.69 1pdx s ILE 89 N 1.31 5.08 0.19 2.92 -1.09 -1.26 -1.15 121.20 127.19 1pdx s ILE 89 Ca 0.05 0.07 -0.24 0.00 -2.23 0.00 0.00 60.65 58.29 1pdx s ILE 89 Cb -0.13 -3.29 -0.08 0.00 -1.58 0.00 0.00 42.46 37.38 1pdx s ILE 89 CO -0.13 0.47 0.78 -0.04 -1.23 0.00 0.00 174.94 174.80 1pdx s MET 90 N 0.17 4.51 0.30 2.79 -1.94 -0.39 -4.31 119.30 120.44 1pdx s MET 90 Ca 0.06 1.12 0.02 0.00 -1.71 0.00 0.00 55.69 55.18 1pdx s MET 90 Cb -0.12 -3.16 0.02 0.00 2.01 0.00 0.00 34.83 33.58 1pdx s MET 90 CO -0.00 0.52 0.13 0.25 -0.01 0.00 0.00 175.02 175.91 1pdx n THR 91 N 1.37 0.00 1.00 2.05 -2.24 -1.26 -0.64 114.28 114.56 1pdx n THR 91 Ca -0.05 -1.28 0.13 0.00 -2.27 0.00 0.00 64.05 60.59 1pdx n THR 91 Cb 0.49 -0.02 0.44 0.00 -2.10 0.00 0.00 70.33 69.14 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 -1.01 0.01 -0.03 -0.78 -0.04 -1.26 -2.35 135.00 129.54 1pdx n PRO 92 Ca -0.06 -0.00 -0.15 0.00 -0.04 0.00 0.00 63.50 63.25 1pdx n PRO 92 Cb 0.36 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.18 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 -1.49 0.69 -0.67 0.54 0.28 -1.26 -4.12 120.64 114.61 1pdx n GLU 93 Ca 0.06 0.24 -0.13 0.00 -0.16 0.00 0.00 57.16 57.17 1pdx n GLU 93 Cb 0.34 -1.71 0.08 0.00 1.43 0.00 0.00 31.44 31.58 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 -3.22 5.20 -4.59 -1.84 4.77 -1.22 -4.90 117.00 111.21 1pdx n LEU 94 Ca -0.28 -2.71 -0.42 0.00 -0.03 0.00 0.00 56.01 52.58 1pdx n LEU 94 Cb 1.05 -0.75 -0.03 0.00 -2.33 0.00 0.00 43.42 41.36 1pdx n LEU 94 CO 0.42 0.87 1.75 1.51 -1.33 0.00 0.00 177.39 180.61 1pdx s ASP 95 N -0.07 5.46 0.00 -1.43 -4.77 -1.24 -2.79 116.67 111.83 1pdx s ASP 95 Ca 0.29 1.48 0.00 0.00 -3.30 0.00 0.00 52.55 51.02 1pdx s ASP 95 Cb 0.24 -2.52 0.00 0.00 -1.09 0.00 0.00 42.92 39.55 1pdx s ASP 95 CO 0.04 -2.02 0.00 0.61 0.70 0.00 0.00 175.17 174.50 1pdx n GLY 96 N 5.68 1.56 3.73 2.12 0.00 0.04 -4.42 105.19 113.90 1pdx n GLY 96 Ca 0.28 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.88 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 1.16 -3.90 -0.61 0.13 -0.53 -4.81 119.36 110.80 1pdx n ILE 97 Ca 0.00 -0.29 -0.35 0.00 -1.10 0.00 0.00 62.75 61.01 1pdx n ILE 97 Cb 0.00 -1.86 -0.14 0.00 -0.84 0.00 0.00 39.64 36.80 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 -0.18 3.15 0.18 9.51 1.01 -1.26 -0.75 120.40 132.05 1pdx s VAL 98 Ca 0.63 -1.06 0.02 0.00 0.00 0.00 0.00 61.98 61.58 1pdx s VAL 98 Cb -0.52 -2.66 -0.04 0.00 0.00 0.00 0.00 36.38 33.16 1pdx s VAL 98 CO 0.51 0.08 0.32 -0.69 0.00 0.00 0.00 175.10 175.32 1pdx s VAL 99 N 1.34 5.29 -0.16 2.92 1.01 -0.48 0.78 120.40 131.10 1pdx s VAL 99 Ca -0.01 -0.69 0.01 0.00 0.00 0.00 0.00 61.98 61.29 1pdx s VAL 99 Cb -0.18 -3.76 0.02 0.00 0.00 0.00 0.00 36.38 32.46 1pdx s VAL 99 CO -0.02 -0.15 -0.17 -1.81 0.00 0.00 0.00 175.10 172.94 1pdx s ASP 100 N -3.37 2.91 -0.25 3.32 1.01 1.31 0.28 116.67 121.87 1pdx s ASP 100 Ca 0.35 -0.57 -0.11 0.00 0.71 0.00 0.00 52.55 52.93 1pdx s ASP 100 Cb -0.11 -1.33 -0.05 0.00 1.01 0.00 0.00 42.92 42.44 1pdx s ASP 100 CO 0.29 -0.03 0.19 -0.69 0.21 0.00 0.00 175.17 175.14 1pdx s VAL 101 N 1.38 5.33 0.95 -1.27 1.01 -0.23 0.26 120.40 127.83 1pdx s VAL 101 Ca 0.05 0.21 -0.14 0.00 0.00 0.00 0.00 61.98 62.10 1pdx s VAL 101 Cb -0.13 -3.53 0.17 0.00 0.00 0.00 0.00 36.38 32.89 1pdx s VAL 101 CO -0.12 0.30 1.19 -2.16 0.00 0.00 0.00 175.10 174.32 1pdx s PRO 102 N 1.36 0.76 0.13 2.72 0.04 -1.26 -2.20 135.00 136.56 1pdx s PRO 102 Ca 0.08 0.00 0.23 0.00 0.04 0.00 0.00 61.00 61.35 1pdx s PRO 102 Cb -0.15 -1.82 0.04 0.00 0.04 0.00 0.00 34.50 32.62 1pdx s PRO 102 CO 0.07 -2.40 1.04 -3.47 0.04 0.00 0.00 177.00 172.28 1pdx n ASP 103 N -3.85 0.69 -3.78 6.66 2.03 -1.26 -4.35 116.55 112.68 1pdx n ASP 103 Ca 0.10 0.14 -0.35 0.00 0.52 0.00 0.00 54.79 55.20 1pdx n ASP 103 Cb 0.60 0.62 -0.04 0.00 -0.72 0.00 0.00 41.12 41.57 1pdx n ASP 103 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1pdx n ARG 104 N -2.37 3.25 -2.26 -0.67 5.12 -1.26 -4.91 116.66 113.56 1pdx n ARG 104 Ca 0.01 -4.59 -0.40 0.00 -1.93 0.00 0.00 57.85 50.94 1pdx n ARG 104 Cb 0.51 -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 1.04 -1.93 0.00 0.00 177.63 176.74 1pdx n GLN 105 N 1.34 4.27 0.00 5.56 3.00 -1.26 -3.38 117.38 126.91 1pdx n GLN 105 Ca 0.27 -4.02 0.10 0.00 -0.01 0.00 0.00 57.00 53.34 1pdx n GLN 105 Cb 0.37 -2.40 0.57 0.00 0.00 0.00 0.00 30.24 28.79 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 177.06 174.39