#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s98 s ILE 3 N 0.00 5.33 0.15 2.46 1.01 -1.26 -1.50 121.20 127.38 1s98 s ILE 3 Ca 0.00 0.19 0.01 0.00 0.00 0.00 0.00 60.65 60.85 1s98 s ILE 3 Cb 0.00 -3.52 -0.04 0.00 0.01 0.00 0.00 42.46 38.90 1s98 s ILE 3 CO 0.00 0.29 -0.01 0.42 0.00 0.00 0.00 174.94 175.64 1s98 s THR 4 N 1.48 0.59 -0.01 2.92 -4.23 -0.66 -4.84 115.64 110.88 1s98 s THR 4 Ca 0.08 -1.96 0.02 0.00 -1.18 0.00 0.00 61.69 58.65 1s98 s THR 4 Cb -0.15 -1.99 -0.03 0.00 1.34 0.00 0.00 72.50 71.67 1s98 s THR 4 CO 0.08 -0.58 -0.03 -0.76 -0.54 0.00 0.00 174.62 172.80 1s98 s LEU 5 N -3.12 3.39 0.86 4.79 1.02 -1.26 -1.51 118.68 122.84 1s98 s LEU 5 Ca 0.21 -0.04 -0.11 0.00 0.02 0.00 0.00 54.13 54.20 1s98 s LEU 5 Cb 0.06 -1.92 0.11 0.00 0.02 0.00 0.00 46.19 44.47 1s98 s LEU 5 CO 0.01 0.29 1.09 -0.94 0.02 0.00 0.00 176.35 176.83 1s98 s SER 6 N -1.42 3.79 0.14 2.29 1.04 -0.28 -4.79 113.70 114.48 1s98 s SER 6 Ca 0.18 1.45 -0.19 0.00 0.48 0.00 0.00 55.95 57.87 1s98 s SER 6 Cb -0.11 -2.14 0.02 0.00 0.10 0.00 0.00 66.02 63.88 1s98 s SER 6 CO 0.08 -2.43 1.69 0.44 0.98 0.00 0.00 173.24 174.00 1s98 h ASP 7 N -1.41 -0.28 0.20 7.02 3.32 -1.99 -0.14 116.42 123.15 1s98 h ASP 7 Ca -0.49 0.09 -0.05 0.00 0.02 0.00 0.00 57.03 56.60 1s98 h ASP 7 Cb 1.28 0.18 -0.01 0.00 0.22 0.00 0.00 39.33 41.00 1s98 h ASP 7 CO 0.56 -0.10 -0.21 0.77 -1.72 0.00 0.00 179.24 178.54 1s98 h SER 8 N -0.01 0.02 -0.01 6.45 4.64 -1.93 0.46 113.55 123.17 1s98 h SER 8 Ca 0.13 -0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.40 1s98 h SER 8 Cb 0.21 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 1s98 h SER 8 CO -0.29 0.23 -0.18 0.00 -0.87 0.00 0.00 176.83 175.72 1s98 h ALA 9 N 1.77 0.03 -0.51 5.18 0.00 -1.61 -1.56 119.26 122.56 1s98 h ALA 9 Ca 0.00 -0.43 0.10 0.00 0.00 0.00 0.00 54.91 54.57 1s98 h ALA 9 Cb 0.38 0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.10 1s98 h ALA 9 CO 0.03 0.03 0.04 0.00 0.00 0.00 0.00 179.25 179.35 1s98 h ALA 10 N 0.28 0.52 -0.52 0.00 0.00 -0.86 0.12 119.26 118.80 1s98 h ALA 10 Ca -0.02 0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 1s98 h ALA 10 Cb 0.92 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.90 1s98 h ALA 10 CO 0.04 -0.36 0.14 0.00 0.00 0.00 0.00 179.25 179.07 1s98 h ALA 11 N 1.43 1.27 -0.18 0.00 0.00 -0.89 0.88 119.26 121.77 1s98 h ALA 11 Ca 0.26 -0.19 -0.09 0.00 0.00 0.00 0.00 54.91 54.89 1s98 h ALA 11 Cb 0.38 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1s98 h ALA 11 CO -0.39 0.51 -0.23 -0.09 0.00 0.00 0.00 179.25 179.06 1s98 h ARG 12 N 0.76 0.48 -0.22 0.00 1.12 -0.90 -2.05 114.38 113.57 1s98 h ARG 12 Ca 0.17 -0.27 -0.07 0.00 -1.11 0.00 0.00 59.98 58.70 1s98 h ARG 12 Cb 0.26 0.02 -0.01 0.00 -0.01 0.00 0.00 29.97 30.23 1s98 h ARG 12 CO -0.00 0.86 -0.17 0.28 -3.11 0.00 0.00 179.97 177.82 1s98 h VAL 13 N 0.13 1.23 -0.15 0.20 2.07 -0.72 -1.82 116.25 117.19 1s98 h VAL 13 Ca 0.02 -1.03 -0.19 0.00 0.82 0.00 0.00 66.70 66.32 1s98 h VAL 13 Cb 0.79 1.26 -0.00 0.00 -1.52 0.00 0.00 31.29 31.82 1s98 h VAL 13 CO 0.05 0.33 -0.67 0.78 0.02 0.00 0.00 177.57 178.09 1s98 h ASN 14 N 0.35 0.70 0.60 0.57 2.35 -0.45 -2.12 115.58 117.58 1s98 h ASN 14 Ca 0.06 -0.42 -0.04 0.00 -0.55 0.00 0.00 56.30 55.35 1s98 h ASN 14 Cb 0.51 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.67 1s98 h ASN 14 CO 0.03 1.17 -0.21 0.71 -1.65 0.00 0.00 177.43 177.49 1s98 h THR 15 N 0.43 0.67 -0.13 2.81 1.35 -0.76 -1.04 112.91 116.24 1s98 h THR 15 Ca -0.02 -0.91 -0.21 0.00 -0.55 0.00 0.00 66.41 64.72 1s98 h THR 15 Cb 1.25 1.58 0.00 0.00 -1.73 0.00 0.00 68.15 69.25 1s98 h THR 15 CO 0.13 0.20 -0.77 -0.26 -0.25 0.00 0.00 175.52 174.58 1s98 h PHE 16 N 0.00 0.89 -0.30 4.73 0.04 -1.08 -2.78 116.94 118.44 1s98 h PHE 16 Ca -0.00 -0.39 -0.18 0.00 2.80 0.00 0.00 57.97 60.20 1s98 h PHE 16 Cb 0.56 -0.14 -0.00 0.00 2.20 0.00 0.00 35.95 38.58 1s98 h PHE 16 CO 0.00 1.20 -0.51 -0.07 -0.60 0.00 0.00 178.31 178.33 1s98 h LEU 17 N 0.45 0.97 0.00 1.54 3.38 -1.13 -1.50 115.31 119.02 1s98 h LEU 17 Ca -0.05 -0.52 0.00 0.00 0.09 0.00 0.00 57.88 57.40 1s98 h LEU 17 Cb 1.38 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.85 1s98 h LEU 17 CO 0.15 1.31 0.00 0.00 0.09 0.00 0.00 178.44 179.99 1s98 n ALA 18 N -2.56 -0.19 0.18 1.53 0.00 -0.42 -1.61 120.51 117.44 1s98 n ALA 18 Ca -0.04 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.43 1s98 n ALA 18 Cb 0.61 0.11 0.16 0.00 0.00 0.00 0.00 19.45 20.33 1s98 n ALA 18 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 1s98 h ASN 19 N 0.00 0.00 0.00 0.00 -0.26 -1.61 0.61 115.58 114.32 1s98 h ASN 19 Ca 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.74 1s98 h ASN 19 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.26 1s98 h ASN 19 CO 0.00 0.00 -1.09 -2.11 -1.06 0.00 0.00 177.43 173.17 1s98 n ARG 20 N -1.93 1.36 0.00 0.81 1.85 -0.56 -4.98 116.66 113.21 1s98 n ARG 20 Ca -0.00 -0.05 0.00 0.00 -1.00 0.00 0.00 57.85 56.79 1s98 n ARG 20 Cb 0.60 -1.29 0.00 0.00 -1.05 0.00 0.00 32.46 30.72 1s98 n ARG 20 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1s98 n GLY 21 N 1.44 1.86 3.84 2.89 0.00 0.21 -4.89 105.19 110.55 1s98 n GLY 21 Ca 0.01 0.01 -0.34 0.00 0.00 0.00 0.00 46.02 45.70 1s98 n GLY 21 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s98 s LYS 22 N 0.00 4.07 0.00 1.61 2.47 -1.26 -4.76 119.74 121.86 1s98 s LYS 22 Ca 0.00 0.69 0.00 0.00 -1.56 0.00 0.00 55.97 55.10 1s98 s LYS 22 Cb 0.00 -2.61 0.00 0.00 -1.46 0.00 0.00 37.83 33.76 1s98 s LYS 22 CO 0.00 0.26 0.00 0.41 0.16 0.00 0.00 175.35 176.18 1s98 n GLY 23 N 0.05 2.41 0.57 5.54 0.00 -1.26 -5.01 105.19 107.49 1s98 n GLY 23 Ca 0.01 -1.13 -0.06 0.00 0.00 0.00 0.00 46.02 44.84 1s98 n GLY 23 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1s98 n PHE 24 N -1.12 0.00 -0.29 1.61 7.35 -1.20 -5.02 117.46 118.80 1s98 n PHE 24 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 1s98 n PHE 24 Cb 0.00 -0.28 0.00 0.00 0.35 0.00 0.00 39.48 39.55 1s98 n PHE 24 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1s98 n GLY 25 N 2.44 -0.75 3.86 7.13 0.00 -1.16 -4.48 105.19 112.24 1s98 n GLY 25 Ca -0.09 -0.36 -0.37 0.00 0.00 0.00 0.00 46.02 45.19 1s98 n GLY 25 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1s98 s LEU 26 N 0.00 4.42 -0.08 0.99 1.43 -0.00 -1.11 118.68 124.33 1s98 s LEU 26 Ca 0.00 0.67 -0.25 0.00 -1.03 0.00 0.00 54.13 53.53 1s98 s LEU 26 Cb 0.00 -2.40 -0.03 0.00 0.03 0.00 0.00 46.19 43.79 1s98 s LEU 26 CO 0.00 0.34 0.77 -0.60 0.23 0.00 0.00 176.35 177.09 1s98 s ARG 27 N -1.22 4.43 -0.14 1.70 3.52 0.20 0.18 118.95 127.62 1s98 s ARG 27 Ca 0.21 0.98 -0.09 0.00 -0.13 0.00 0.00 55.73 56.71 1s98 s ARG 27 Cb -0.14 -3.48 -0.04 0.00 -1.56 0.00 0.00 34.95 29.73 1s98 s ARG 27 CO 0.10 -0.03 0.17 -1.17 -0.81 0.00 0.00 175.30 173.56 1s98 s LEU 28 N 1.10 4.33 0.17 -0.88 0.20 -0.60 -2.05 118.68 120.96 1s98 s LEU 28 Ca 0.40 0.44 -0.12 0.00 0.69 0.00 0.00 54.13 55.54 1s98 s LEU 28 Cb -0.18 -2.14 0.00 0.00 -0.43 0.00 0.00 46.19 43.44 1s98 s LEU 28 CO 0.19 0.31 0.36 -0.83 -0.29 0.00 0.00 176.35 176.09 1s98 s GLY 29 N -0.50 0.29 -0.03 7.98 0.00 0.30 -4.46 107.32 110.89 1s98 s GLY 29 Ca 0.14 -0.67 0.01 0.00 0.00 0.00 0.00 44.72 44.20 1s98 s GLY 29 CO 0.03 -0.65 -0.04 0.54 0.00 0.00 0.00 173.10 172.98 1s98 s VAL 30 N -3.94 0.47 0.28 1.40 0.11 -1.26 0.10 120.40 117.57 1s98 s VAL 30 Ca 0.14 -0.13 0.06 0.00 -2.93 0.00 0.00 61.98 59.12 1s98 s VAL 30 Cb 0.02 -0.48 -0.06 0.00 -1.53 0.00 0.00 36.38 34.33 1s98 s VAL 30 CO -0.01 0.19 -0.03 0.00 -3.33 0.00 0.00 175.10 171.93 1s98 s ARG 31 N 0.64 1.54 0.55 1.54 1.70 0.58 -4.91 118.95 120.57 1s98 s ARG 31 Ca -0.08 -1.79 -0.19 0.00 -0.47 0.00 0.00 55.73 53.19 1s98 s ARG 31 Cb -0.11 -1.02 -0.06 0.00 -0.57 0.00 0.00 34.95 33.19 1s98 s ARG 31 CO -0.00 -0.03 1.13 0.95 -1.08 0.00 0.00 175.30 176.27 1s98 s THR 32 N -3.13 3.14 -0.30 4.99 -4.23 -1.26 0.51 115.64 115.36 1s98 s THR 32 Ca 0.31 0.71 -0.01 0.00 -1.18 0.00 0.00 61.69 61.51 1s98 s THR 32 Cb 0.05 -3.28 0.13 0.00 1.34 0.00 0.00 72.50 70.74 1s98 s THR 32 CO 0.12 -0.16 0.26 -0.55 -0.54 0.00 0.00 174.62 173.76 1s98 s SER 33 N -1.77 2.08 0.21 3.99 0.15 -0.65 -4.63 113.70 113.08 1s98 s SER 33 Ca 0.73 -0.99 0.00 0.00 0.70 0.00 0.00 55.95 56.39 1s98 s SER 33 Cb -0.24 0.30 0.00 0.00 -1.71 0.00 0.00 66.02 64.36 1s98 s SER 33 CO 0.27 -0.39 0.00 0.61 1.20 0.00 0.00 173.24 174.94 1s98 n GLY 34 N 5.16 -1.47 0.12 9.45 0.00 -1.26 -2.24 105.19 114.95 1s98 n GLY 34 Ca -0.01 -1.28 0.12 0.00 0.00 0.00 0.00 46.02 44.84 1s98 n GLY 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s98 n SER 36 N -2.65 1.72 -4.47 0.00 3.41 -1.26 -5.09 113.62 105.28 1s98 n SER 36 Ca 0.01 -2.71 -0.24 0.00 -0.26 0.00 0.00 58.87 55.67 1s98 n SER 36 Cb 0.53 -0.34 -0.10 0.00 -0.26 0.00 0.00 64.21 64.04 1s98 n SER 36 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1s98 s GLY 37 N -2.24 1.94 0.00 5.00 0.00 -0.95 -5.04 107.32 106.02 1s98 s GLY 37 Ca 0.22 -1.94 0.01 0.00 0.00 0.00 0.00 44.72 43.01 1s98 s GLY 37 CO 0.02 -1.94 -0.03 1.06 0.00 0.00 0.00 173.10 172.20 1s98 s MET 38 N -3.60 0.27 -0.05 2.90 1.00 -1.26 -1.64 119.30 116.92 1s98 s MET 38 Ca 0.30 -0.20 0.01 0.00 0.00 0.00 0.00 55.69 55.80 1s98 s MET 38 Cb -0.00 -0.21 0.02 0.00 0.00 0.00 0.00 34.83 34.64 1s98 s MET 38 CO 0.14 0.05 -0.06 0.00 0.00 0.00 0.00 175.02 175.15 1s98 s ALA 39 N -0.30 0.76 0.30 3.03 0.00 0.18 -4.80 121.76 120.94 1s98 s ALA 39 Ca -0.01 -0.11 -0.30 0.00 0.00 0.00 0.00 51.96 51.54 1s98 s ALA 39 Cb -0.03 -0.43 -0.12 0.00 0.00 0.00 0.00 23.12 22.55 1s98 s ALA 39 CO -0.00 0.02 1.57 0.66 0.00 0.00 0.00 175.76 178.01 1s98 n TYR 40 N 3.95 2.82 -4.50 0.00 4.01 -1.26 -0.31 117.16 121.87 1s98 n TYR 40 Ca -0.25 0.28 -0.34 0.00 -0.16 0.00 0.00 57.90 57.44 1s98 n TYR 40 Cb 0.51 -2.58 -0.12 0.00 -0.31 0.00 0.00 39.34 36.84 1s98 n TYR 40 CO 0.00 0.00 0.00 0.08 -0.46 0.00 0.00 176.86 176.48 1s98 s VAL 41 N -0.11 3.77 -0.25 -0.72 1.01 0.28 -4.86 120.40 119.52 1s98 s VAL 41 Ca 0.63 -0.42 -0.03 0.00 0.00 0.00 0.00 61.98 62.17 1s98 s VAL 41 Cb -0.50 -2.61 0.10 0.00 0.00 0.00 0.00 36.38 33.37 1s98 s VAL 41 CO 0.50 0.53 0.21 -0.22 0.00 0.00 0.00 175.10 176.12 1s98 s LEU 42 N -0.02 0.03 0.21 3.92 1.98 -1.26 0.11 118.68 123.65 1s98 s LEU 42 Ca 0.00 -0.64 -0.10 0.00 -2.89 0.00 0.00 54.13 50.50 1s98 s LEU 42 Cb -0.13 0.21 -0.01 0.00 0.66 0.00 0.00 46.19 46.92 1s98 s LEU 42 CO 0.03 -0.37 0.37 -1.83 -1.89 0.00 0.00 176.35 172.66 1s98 s GLU 43 N 2.27 1.37 0.36 1.98 -1.05 -0.87 -4.99 118.70 117.77 1s98 s GLU 43 Ca 0.08 -1.27 -0.25 0.00 -0.15 0.00 0.00 54.97 53.38 1s98 s GLU 43 Cb -0.15 0.42 -0.10 0.00 -0.44 0.00 0.00 34.13 33.85 1s98 s GLU 43 CO -0.23 -0.54 0.97 -0.06 0.95 0.00 0.00 175.26 176.34 1s98 s PHE 44 N -4.02 3.53 0.04 4.83 0.08 -1.26 0.60 117.98 121.79 1s98 s PHE 44 Ca 0.23 1.72 0.04 0.00 0.12 0.00 0.00 56.93 59.04 1s98 s PHE 44 Cb 0.02 -2.95 -0.02 0.00 -0.57 0.00 0.00 43.02 39.49 1s98 s PHE 44 CO 0.06 -0.02 -0.11 0.14 -0.10 0.00 0.00 175.22 175.19 1s98 s VAL 45 N -1.73 0.81 -0.64 -0.44 -7.23 -0.26 -4.71 120.40 106.20 1s98 s VAL 45 Ca 0.54 -1.02 0.22 0.00 -1.81 0.00 0.00 61.98 59.90 1s98 s VAL 45 Cb -0.18 -0.79 -0.23 0.00 0.56 0.00 0.00 36.38 35.74 1s98 s VAL 45 CO 0.23 -0.19 0.81 0.47 -0.31 0.00 0.00 175.10 176.10 1s98 n ASP 46 N 1.68 0.62 -3.54 4.85 8.00 -1.26 -2.96 116.55 123.94 1s98 n ASP 46 Ca -0.20 -0.53 -0.15 0.00 0.71 0.00 0.00 54.79 54.61 1s98 n ASP 46 Cb 0.55 1.24 -0.06 0.00 -0.02 0.00 0.00 41.12 42.83 1s98 n ASP 46 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 1s98 s GLU 47 N -3.19 0.89 0.62 -1.24 -1.05 -1.26 -4.20 118.70 109.27 1s98 s GLU 47 Ca 0.03 0.24 -0.17 0.00 -0.15 0.00 0.00 54.97 54.91 1s98 s GLU 47 Cb 0.15 0.42 -0.02 0.00 -0.44 0.00 0.00 34.13 34.24 1s98 s GLU 47 CO 0.86 -0.27 1.15 -1.25 0.95 0.00 0.00 175.26 176.70 1s98 s PRO 48 N -1.11 2.91 0.24 -4.83 0.04 -1.26 -5.05 135.00 125.93 1s98 s PRO 48 Ca -0.07 1.58 0.05 0.00 0.04 0.00 0.00 61.00 62.60 1s98 s PRO 48 Cb -0.00 -1.95 -0.03 0.00 0.04 0.00 0.00 34.50 32.56 1s98 s PRO 48 CO 0.07 -1.20 0.35 0.99 0.04 0.00 0.00 177.00 177.25 1s98 s THR 49 N -1.99 5.22 -0.93 1.26 2.01 -1.26 -4.97 115.64 114.98 1s98 s THR 49 Ca 0.71 -1.01 0.00 0.00 0.31 0.00 0.00 61.69 61.71 1s98 s THR 49 Cb -0.24 -3.83 0.00 0.00 0.01 0.00 0.00 72.50 68.43 1s98 s THR 49 CO 0.36 -0.33 0.82 -2.65 -0.69 0.00 0.00 174.62 172.14 1s98 n PRO 50 N -1.38 0.00 -0.00 4.92 -0.02 -1.26 -1.99 135.00 135.27 1s98 n PRO 50 Ca -0.09 0.34 0.10 0.00 -2.02 0.00 0.00 63.50 61.83 1s98 n PRO 50 Cb 0.57 -1.58 -0.13 0.00 -0.02 0.00 0.00 33.50 32.34 1s98 n PRO 50 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1s98 n GLU 51 N -1.32 0.17 -3.31 -0.52 4.71 -1.26 -5.01 120.64 114.10 1s98 n GLU 51 Ca 0.00 -0.04 -0.25 0.00 -0.01 0.00 0.00 57.16 56.87 1s98 n GLU 51 Cb 0.08 -1.50 -0.01 0.00 -1.01 0.00 0.00 31.44 29.00 1s98 n GLU 51 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 1s98 s ASP 52 N -3.26 6.31 -0.03 1.62 1.01 -0.84 -1.37 116.67 120.10 1s98 s ASP 52 Ca 0.05 0.53 0.05 0.00 0.71 0.00 0.00 52.55 53.89 1s98 s ASP 52 Cb 0.15 -2.07 -0.02 0.00 1.01 0.00 0.00 42.92 42.00 1s98 s ASP 52 CO 0.87 -0.30 -0.19 0.27 0.21 0.00 0.00 175.17 176.03 1s98 s ILE 53 N -2.32 2.70 -0.19 0.77 -4.36 -0.30 -4.81 121.20 112.68 1s98 s ILE 53 Ca 0.41 -0.88 -0.05 0.00 -0.26 0.00 0.00 60.65 59.87 1s98 s ILE 53 Cb -0.10 -2.02 -0.03 0.00 1.25 0.00 0.00 42.46 41.56 1s98 s ILE 53 CO 0.36 0.57 0.01 -0.69 0.24 0.00 0.00 174.94 175.43 1s98 s VAL 54 N -0.70 4.10 0.26 8.37 1.01 -1.26 -1.65 120.40 130.53 1s98 s VAL 54 Ca 0.11 -0.27 0.08 0.00 0.00 0.00 0.00 61.98 61.91 1s98 s VAL 54 Cb -0.10 -2.85 -0.04 0.00 0.00 0.00 0.00 36.38 33.39 1s98 s VAL 54 CO 0.00 0.44 0.09 -0.36 0.00 0.00 0.00 175.10 175.27 1s98 s PHE 55 N 0.84 2.88 -0.02 5.22 0.40 -0.59 -4.92 117.98 121.80 1s98 s PHE 55 Ca 0.01 -0.18 0.00 0.00 -0.60 0.00 0.00 56.93 56.17 1s98 s PHE 55 Cb -0.14 -1.30 0.02 0.00 0.51 0.00 0.00 43.02 42.11 1s98 s PHE 55 CO 0.02 0.57 0.01 -2.00 0.70 0.00 0.00 175.22 174.52 1s98 s GLU 56 N -3.75 0.07 -0.02 0.44 2.12 -1.26 -0.96 118.70 115.33 1s98 s GLU 56 Ca 0.32 0.09 -0.08 0.00 0.36 0.00 0.00 54.97 55.66 1s98 s GLU 56 Cb -0.07 -0.24 0.01 0.00 0.26 0.00 0.00 34.13 34.09 1s98 s GLU 56 CO 0.22 -0.10 0.18 0.34 -0.54 0.00 0.00 175.26 175.36 1s98 s ASP 57 N 0.70 -0.06 -1.38 -1.70 2.15 -0.79 -4.84 116.67 110.76 1s98 s ASP 57 Ca -0.06 -0.02 -0.15 0.00 0.43 0.00 0.00 52.55 52.75 1s98 s ASP 57 Cb -0.09 0.27 0.15 0.00 -0.30 0.00 0.00 42.92 42.95 1s98 s ASP 57 CO -0.02 -0.31 0.37 0.29 -0.17 0.00 0.00 175.17 175.33 1s98 n LYS 58 N 1.79 -0.81 -1.00 4.34 5.02 -1.26 0.35 118.16 126.58 1s98 n LYS 58 Ca -0.20 0.10 0.00 0.00 -2.02 0.00 0.00 58.31 56.19 1s98 n LYS 58 Cb 0.56 -3.41 0.00 0.00 -0.02 0.00 0.00 35.03 32.17 1s98 n LYS 58 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1s98 n GLY 59 N -1.18 0.98 3.48 0.72 0.00 -1.26 -4.99 105.19 102.94 1s98 n GLY 59 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 1s98 n GLY 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s98 s VAL 60 N -3.93 3.26 -0.12 1.61 0.11 0.16 -5.09 120.40 116.40 1s98 s VAL 60 Ca 0.00 -0.63 -0.28 0.00 -2.93 0.00 0.00 61.98 58.14 1s98 s VAL 60 Cb 0.00 -2.32 -0.01 0.00 -1.53 0.00 0.00 36.38 32.51 1s98 s VAL 60 CO 0.00 0.57 0.96 -0.54 -3.33 0.00 0.00 175.10 172.76 1s98 s LYS 61 N -0.43 4.39 -0.24 1.54 1.02 -1.26 -1.88 119.74 122.88 1s98 s LYS 61 Ca 0.06 1.30 0.01 0.00 0.02 0.00 0.00 55.97 57.36 1s98 s LYS 61 Cb -0.12 -3.55 0.04 0.00 -0.52 0.00 0.00 37.83 33.68 1s98 s LYS 61 CO 0.02 -0.31 -0.12 0.54 -0.92 0.00 0.00 175.35 174.56 1s98 s VAL 62 N 2.03 2.32 -0.14 3.17 0.11 -0.14 -0.82 120.40 126.93 1s98 s VAL 62 Ca 0.46 -1.31 -0.15 0.00 -2.93 0.00 0.00 61.98 58.05 1s98 s VAL 62 Cb -0.18 -2.22 -0.05 0.00 -1.53 0.00 0.00 36.38 32.41 1s98 s VAL 62 CO 0.16 0.17 0.36 -0.69 -3.33 0.00 0.00 175.10 171.78 1s98 s VAL 63 N 1.21 5.25 -0.03 2.04 1.01 0.49 -1.54 120.40 128.82 1s98 s VAL 63 Ca -0.03 0.71 -0.01 0.00 0.00 0.00 0.00 61.98 62.65 1s98 s VAL 63 Cb -0.17 -3.70 0.03 0.00 0.00 0.00 0.00 36.38 32.53 1s98 s VAL 63 CO -0.07 0.38 0.02 -0.69 0.00 0.00 0.00 175.10 174.74 1s98 s VAL 64 N 0.43 0.06 0.32 2.92 1.01 -0.66 -1.56 120.40 122.92 1s98 s VAL 64 Ca 0.20 0.22 -0.29 0.00 0.00 0.00 0.00 61.98 62.11 1s98 s VAL 64 Cb -0.14 -0.22 -0.11 0.00 0.00 0.00 0.00 36.38 35.91 1s98 s VAL 64 CO 0.07 0.15 1.57 -0.62 0.00 0.00 0.00 175.10 176.27 1s98 s ASP 65 N 1.46 6.36 0.25 3.32 -1.08 -1.26 -1.16 116.67 124.56 1s98 s ASP 65 Ca -0.04 2.98 -0.05 0.00 -0.52 0.00 0.00 52.55 54.93 1s98 s ASP 65 Cb -0.13 -2.64 0.31 0.00 -1.46 0.00 0.00 42.92 39.00 1s98 s ASP 65 CO -0.03 -0.91 1.91 1.23 0.52 0.00 0.00 175.17 177.89 1s98 h GLY 66 N 4.36 1.45 1.57 2.66 0.00 -1.54 -0.46 103.07 111.11 1s98 h GLY 66 Ca -0.48 -0.51 0.00 0.00 0.00 0.00 0.00 47.33 46.34 1s98 h GLY 66 CO 0.75 0.45 0.00 0.28 0.00 0.00 0.00 176.54 178.03 1s98 n LYS 67 N -4.43 0.30 -0.05 4.80 5.02 -1.26 -2.70 118.16 119.83 1s98 n LYS 67 Ca 0.13 0.08 0.03 0.00 -2.02 0.00 0.00 58.31 56.54 1s98 n LYS 67 Cb 0.07 -1.50 0.06 0.00 -0.02 0.00 0.00 35.03 33.64 1s98 n LYS 67 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 1s98 n SER 68 N -1.29 2.06 0.21 4.39 7.64 -0.21 -4.81 113.62 121.61 1s98 n SER 68 Ca 0.10 -1.64 -0.15 0.00 1.01 0.00 0.00 58.87 58.19 1s98 n SER 68 Cb 0.17 -0.07 -0.08 0.00 -1.01 0.00 0.00 64.21 63.22 1s98 n SER 68 CO 0.00 0.00 0.00 -0.03 -3.01 0.00 0.00 175.04 172.00 1s98 h MET 69 N 1.25 -0.47 -0.59 1.43 -1.53 -1.27 -1.56 114.93 112.20 1s98 h MET 69 Ca 0.00 0.03 -0.00 0.00 -3.44 0.00 0.00 59.70 56.29 1s98 h MET 69 Cb 0.46 0.11 -0.03 0.00 -0.55 0.00 0.00 31.60 31.59 1s98 h MET 69 CO 0.00 -0.27 0.36 1.96 0.14 0.00 0.00 176.91 179.09 1s98 h GLN 70 N -0.55 0.80 -0.49 0.39 4.20 -1.87 0.06 115.11 117.65 1s98 h GLN 70 Ca -0.05 -0.07 0.10 0.00 0.06 0.00 0.00 58.65 58.68 1s98 h GLN 70 Cb 0.41 -0.17 -0.08 0.00 0.30 0.00 0.00 27.48 27.94 1s98 h GLN 70 CO 0.08 0.58 -0.01 0.35 -0.67 0.00 0.00 178.83 179.16 1s98 h PHE 71 N 0.80 -0.05 0.00 2.96 3.57 -1.84 -2.96 116.94 119.42 1s98 h PHE 71 Ca 0.21 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.75 1s98 h PHE 71 Cb -0.02 0.10 0.00 0.00 2.79 0.00 0.00 35.95 38.82 1s98 h PHE 71 CO -0.02 -0.12 -0.50 1.28 -2.23 0.00 0.00 178.31 176.72 1s98 n LEU 72 N -5.24 0.64 -4.63 0.59 4.77 -0.61 -4.85 117.00 107.67 1s98 n LEU 72 Ca 0.05 0.25 -0.44 0.00 -0.03 0.00 0.00 56.01 55.84 1s98 n LEU 72 Cb 0.27 -0.23 -0.02 0.00 -2.33 0.00 0.00 43.42 41.11 1s98 n LEU 72 CO 0.15 -0.04 0.73 -0.67 -1.33 0.00 0.00 177.39 176.24 1s98 n ASP 73 N -1.99 1.92 0.00 -1.43 4.64 -0.05 -1.77 116.55 117.86 1s98 n ASP 73 Ca 0.04 1.18 0.00 0.00 -1.38 0.00 0.00 54.79 54.63 1s98 n ASP 73 Cb 0.41 -1.36 0.00 0.00 -1.04 0.00 0.00 41.12 39.14 1s98 n ASP 73 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1s98 n GLY 74 N 1.26 1.92 3.76 0.27 0.00 -0.56 -4.86 105.19 106.98 1s98 n GLY 74 Ca 0.09 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.72 1s98 n GLY 74 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1s98 s THR 75 N -2.59 4.07 -0.17 2.61 -4.23 -0.73 -4.43 115.64 110.17 1s98 s THR 75 Ca 0.00 1.96 -0.02 0.00 -1.18 0.00 0.00 61.69 62.45 1s98 s THR 75 Cb 0.00 -4.19 -0.01 0.00 1.34 0.00 0.00 72.50 69.63 1s98 s THR 75 CO 0.00 0.37 -0.10 -1.58 -0.54 0.00 0.00 174.62 172.77 1s98 s GLN 76 N -1.50 3.38 -0.30 3.99 0.74 0.24 -1.65 119.66 124.57 1s98 s GLN 76 Ca 0.44 -0.66 -0.29 0.00 0.05 0.00 0.00 55.36 54.90 1s98 s GLN 76 Cb -0.24 -2.78 0.01 0.00 1.10 0.00 0.00 33.01 31.11 1s98 s GLN 76 CO 0.30 0.05 1.12 -1.17 -0.55 0.00 0.00 175.29 175.05 1s98 s LEU 77 N 0.78 3.96 0.33 3.68 2.96 -0.57 -1.63 118.68 128.18 1s98 s LEU 77 Ca -0.04 1.16 0.08 0.00 -0.22 0.00 0.00 54.13 55.11 1s98 s LEU 77 Cb -0.15 -3.54 -0.04 0.00 0.50 0.00 0.00 46.19 42.96 1s98 s LEU 77 CO 0.01 -0.89 0.15 -0.62 -1.32 0.00 0.00 176.35 173.69 1s98 s ASP 78 N 1.83 4.78 -0.05 3.68 2.15 -0.33 -1.13 116.67 127.60 1s98 s ASP 78 Ca 0.48 -0.71 0.00 0.00 0.43 0.00 0.00 52.55 52.76 1s98 s ASP 78 Cb -0.14 -0.80 0.02 0.00 -0.30 0.00 0.00 42.92 41.71 1s98 s ASP 78 CO 0.16 -0.27 -0.03 0.12 -0.17 0.00 0.00 175.17 174.98 1s98 s PHE 79 N -2.39 0.67 -0.28 -5.34 5.36 -1.26 -1.81 117.98 112.93 1s98 s PHE 79 Ca 0.37 -0.17 -0.11 0.00 -0.96 0.00 0.00 56.93 56.06 1s98 s PHE 79 Cb -0.03 -0.66 -0.05 0.00 -0.34 0.00 0.00 43.02 41.94 1s98 s PHE 79 CO 0.23 -0.21 0.21 0.08 -1.46 0.00 0.00 175.22 174.07 1s98 s VAL 80 N 1.15 5.30 -0.02 3.12 1.01 -0.69 -4.71 120.40 125.55 1s98 s VAL 80 Ca -0.08 0.17 0.11 0.00 0.00 0.00 0.00 61.98 62.19 1s98 s VAL 80 Cb -0.14 -3.56 -0.13 0.00 0.00 0.00 0.00 36.38 32.55 1s98 s VAL 80 CO -0.01 0.22 1.14 0.07 0.00 0.00 0.00 175.10 176.52 1s98 h LYS 81 N 8.37 0.00 -4.45 2.72 -0.00 -1.92 -2.11 116.57 119.18 1s98 h LYS 81 Ca -0.34 0.00 -0.20 0.00 -0.00 0.00 0.00 60.65 60.10 1s98 h LYS 81 Cb 1.19 0.00 -0.17 0.00 -0.00 0.00 0.00 32.23 33.25 1s98 h LYS 81 CO 0.56 0.67 -0.70 -1.83 -0.00 0.00 0.00 179.45 178.16 1s98 s GLU 82 N -2.78 0.65 0.00 0.07 1.03 -1.26 -4.89 118.70 111.52 1s98 s GLU 82 Ca 0.00 -1.10 0.00 0.00 0.03 0.00 0.00 54.97 53.90 1s98 s GLU 82 Cb 0.09 -0.08 0.00 0.00 -0.80 0.00 0.00 34.13 33.34 1s98 s GLU 82 CO 0.80 -0.03 0.00 0.41 -1.33 0.00 0.00 175.26 175.11 1s98 n GLY 83 N 0.50 -3.61 0.23 -3.83 0.00 -1.26 -4.22 105.19 93.01 1s98 n GLY 83 Ca -0.16 -2.11 0.10 0.00 0.00 0.00 0.00 46.02 43.85 1s98 n GLY 83 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1s98 h LEU 84 N 0.00 0.00 -3.93 0.99 -0.00 -2.01 -2.62 115.31 107.75 1s98 h LEU 84 Ca 0.00 0.00 -0.52 0.00 -0.00 0.00 0.00 57.88 57.36 1s98 h LEU 84 Cb 0.00 0.00 -0.29 0.00 -0.00 0.00 0.00 40.66 40.37 1s98 h LEU 84 CO 0.00 0.22 0.60 -0.46 -0.00 0.00 0.00 178.44 178.81 1s98 n ASN 85 N -3.46 4.52 -4.48 -0.43 6.94 -1.26 -5.00 115.26 112.09 1s98 n ASN 85 Ca -0.00 -3.67 -0.45 0.00 -0.02 0.00 0.00 54.58 50.43 1s98 n ASN 85 Cb 0.40 -0.84 -0.02 0.00 -2.36 0.00 0.00 39.78 36.96 1s98 n ASN 85 CO 0.00 0.00 0.00 1.21 -1.03 0.00 0.00 177.26 177.44 1s98 n GLU 86 N -1.09 0.62 0.00 -3.83 2.13 -0.99 -4.73 120.64 112.75 1s98 n GLU 86 Ca 0.58 0.22 0.00 0.00 0.66 0.00 0.00 57.16 58.61 1s98 n GLU 86 Cb 1.37 -1.41 0.00 0.00 0.27 0.00 0.00 31.44 31.67 1s98 n GLU 86 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1s98 n GLY 87 N 1.68 0.85 3.89 8.31 0.00 -0.79 -4.94 105.19 114.18 1s98 n GLY 87 Ca 0.13 -2.10 -0.29 0.00 0.00 0.00 0.00 46.02 43.76 1s98 n GLY 87 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1s98 s PHE 88 N -1.06 3.53 -0.01 1.61 0.40 -1.26 -1.71 117.98 119.48 1s98 s PHE 88 Ca 0.00 0.99 -0.17 0.00 -0.60 0.00 0.00 56.93 57.15 1s98 s PHE 88 Cb 0.00 -2.43 0.03 0.00 0.51 0.00 0.00 43.02 41.13 1s98 s PHE 88 CO 0.00 -0.26 0.36 0.15 0.70 0.00 0.00 175.22 176.17 1s98 s LYS 89 N -4.39 0.75 -0.01 0.44 3.01 -0.75 -4.97 119.74 113.82 1s98 s LYS 89 Ca 0.50 -0.20 0.07 0.00 -1.01 0.00 0.00 55.97 55.33 1s98 s LYS 89 Cb -0.10 0.33 -0.02 0.00 -1.01 0.00 0.00 37.83 37.03 1s98 s LYS 89 CO 0.40 -0.22 -0.22 -0.06 0.51 0.00 0.00 175.35 175.76 1s98 s PHE 90 N -1.57 1.93 0.14 3.18 0.08 -1.26 -1.19 117.98 119.28 1s98 s PHE 90 Ca -0.11 -0.37 -0.01 0.00 0.12 0.00 0.00 56.93 56.56 1s98 s PHE 90 Cb -0.04 -1.23 -0.04 0.00 -0.57 0.00 0.00 43.02 41.15 1s98 s PHE 90 CO 0.03 -0.01 0.05 0.95 -0.10 0.00 0.00 175.22 176.14 1s98 s THR 91 N -0.55 0.16 -0.30 0.64 -4.23 -0.65 -4.97 115.64 105.73 1s98 s THR 91 Ca 0.08 -1.92 -0.12 0.00 -1.18 0.00 0.00 61.69 58.56 1s98 s THR 91 Cb -0.08 -2.06 0.14 0.00 1.34 0.00 0.00 72.50 71.83 1s98 s THR 91 CO -0.00 -0.45 0.75 0.21 -0.54 0.00 0.00 174.62 174.58 1s98 s ASN 92 N -3.06 -0.98 0.59 3.99 3.04 -1.26 -0.59 114.94 116.66 1s98 s ASN 92 Ca 0.24 1.36 0.35 0.00 0.04 0.00 0.00 52.86 54.86 1s98 s ASN 92 Cb 0.07 2.08 1.82 0.00 -1.54 0.00 0.00 41.25 43.69 1s98 s ASN 92 CO 0.02 -0.19 2.18 1.55 -3.04 0.00 0.00 177.10 177.62 1s98 h PRO 93 N 7.80 0.00 -0.67 0.43 0.13 -1.97 -2.18 132.00 135.54 1s98 h PRO 93 Ca -0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.95 1s98 h PRO 93 Cb 1.11 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.24 1s98 h PRO 93 CO 0.10 0.04 0.00 0.09 -0.23 0.00 0.00 178.00 178.00 1s98 n ASN 94 N -3.32 4.05 -3.88 1.44 5.03 -1.26 -4.68 115.26 112.64 1s98 n ASN 94 Ca -0.02 -2.53 -0.30 0.00 0.87 0.00 0.00 54.58 52.60 1s98 n ASN 94 Cb 0.18 -0.58 -0.15 0.00 -1.02 0.00 0.00 39.78 38.21 1s98 n ASN 94 CO 0.00 0.00 0.00 -0.69 -1.83 0.00 0.00 177.26 174.74 1s98 s VAL 95 N -2.06 1.46 0.24 2.41 1.01 -0.82 -5.11 120.40 117.53 1s98 s VAL 95 Ca 0.38 -1.56 -0.08 0.00 0.00 0.00 0.00 61.98 60.72 1s98 s VAL 95 Cb 0.27 -1.96 -0.07 0.00 0.00 0.00 0.00 36.38 34.63 1s98 s VAL 95 CO 0.14 -0.44 0.53 -1.59 0.00 0.00 0.00 175.10 173.74 1s98 s LYS 96 N 1.36 3.74 0.00 2.72 0.00 -1.26 -4.78 119.74 121.52 1s98 s LYS 96 Ca 0.04 0.18 0.00 0.00 0.00 0.00 0.00 55.97 56.19 1s98 s LYS 96 Cb -0.18 -2.66 0.00 0.00 0.00 0.00 0.00 37.83 34.98 1s98 s LYS 96 CO -0.13 0.30 0.75 -0.25 0.00 0.00 0.00 175.35 176.02 1s98 n ASP 97 N -0.31 0.17 0.00 0.03 8.00 -1.26 -5.21 116.55 117.98 1s98 n ASP 97 Ca -0.00 -1.67 0.00 0.00 0.71 0.00 0.00 54.79 53.83 1s98 n ASP 97 Cb 0.53 -0.09 0.00 0.00 -0.02 0.00 0.00 41.12 41.54 1s98 n ASP 97 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97