#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ub4 s SER 3 N 0.00 6.26 0.01 4.52 0.01 -1.26 -5.08 113.70 118.16 1ub4 s SER 3 Ca 0.00 0.29 0.02 0.00 1.31 0.00 0.00 55.95 57.57 1ub4 s SER 3 Cb 0.00 -2.13 -0.01 0.00 0.21 0.00 0.00 66.02 64.09 1ub4 s SER 3 CO 0.00 0.10 -0.07 -0.13 0.41 0.00 0.00 173.24 173.55 1ub4 s ARG 4 N 0.70 0.52 0.11 12.44 1.81 -1.26 -5.13 118.95 128.15 1ub4 s ARG 4 Ca 0.11 -0.43 -0.30 0.00 -1.72 0.00 0.00 55.73 53.38 1ub4 s ARG 4 Cb -0.13 -0.43 -0.06 0.00 -0.45 0.00 0.00 34.95 33.88 1ub4 s ARG 4 CO 0.02 0.11 1.15 -0.47 -0.68 0.00 0.00 175.30 175.43 1ub4 s TYR 5 N -0.61 3.51 -0.10 -0.53 5.04 -1.26 -5.04 117.35 118.36 1ub4 s TYR 5 Ca -0.02 1.45 0.02 0.00 -2.44 0.00 0.00 57.07 56.08 1ub4 s TYR 5 Cb -0.05 -3.35 0.01 0.00 0.35 0.00 0.00 41.96 38.92 1ub4 s TYR 5 CO 0.00 -0.94 -0.15 0.08 -1.34 0.00 0.00 175.55 173.21 1ub4 s VAL 6 N 0.46 1.42 0.48 3.14 1.01 -1.26 -5.01 120.40 120.63 1ub4 s VAL 6 Ca 0.54 -0.60 -0.22 0.00 0.00 0.00 0.00 61.98 61.70 1ub4 s VAL 6 Cb -0.29 -1.30 -0.07 0.00 0.00 0.00 0.00 36.38 34.72 1ub4 s VAL 6 CO 0.32 0.42 1.12 -2.16 0.00 0.00 0.00 175.10 174.80 1ub4 s PRO 7 N 0.92 3.70 0.20 2.72 0.04 -1.26 -5.06 135.00 136.26 1ub4 s PRO 7 Ca -0.08 1.62 0.07 0.00 0.04 0.00 0.00 61.00 62.65 1ub4 s PRO 7 Cb -0.15 -2.25 -0.04 0.00 0.04 0.00 0.00 34.50 32.10 1ub4 s PRO 7 CO -0.00 -0.57 0.09 -0.51 0.04 0.00 0.00 177.00 176.05 1ub4 s ASP 8 N -1.61 5.15 0.25 6.66 1.01 -1.26 -4.05 116.67 122.82 1ub4 s ASP 8 Ca 0.66 -0.30 -0.31 0.00 0.71 0.00 0.00 52.55 53.31 1ub4 s ASP 8 Cb -0.24 -1.22 -0.13 0.00 1.01 0.00 0.00 42.92 42.34 1ub4 s ASP 8 CO 0.29 0.05 1.49 0.80 0.21 0.00 0.00 175.17 178.00 1ub4 n MET 9 N -0.51 2.28 0.00 8.23 0.00 -1.18 -1.36 117.12 124.59 1ub4 n MET 9 Ca -0.08 0.81 0.00 0.00 -0.00 0.00 0.00 57.70 58.43 1ub4 n MET 9 Cb 0.56 -2.52 0.00 0.00 0.00 0.00 0.00 33.22 31.26 1ub4 n MET 9 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1ub4 n GLY 10 N 2.27 1.76 3.77 -5.12 0.00 0.56 -5.00 105.19 103.43 1ub4 n GLY 10 Ca 0.11 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.76 1ub4 n GLY 10 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1ub4 s ASP 11 N -2.81 6.10 -0.27 1.61 1.01 -0.46 -1.14 116.67 120.72 1ub4 s ASP 11 Ca 0.00 2.34 -0.10 0.00 0.71 0.00 0.00 52.55 55.50 1ub4 s ASP 11 Cb 0.00 -2.61 -0.05 0.00 1.01 0.00 0.00 42.92 41.28 1ub4 s ASP 11 CO 0.00 -0.97 0.17 -0.22 0.21 0.00 0.00 175.17 174.36 1ub4 s LEU 12 N -3.06 3.94 0.25 1.23 2.96 0.23 -0.96 118.68 123.27 1ub4 s LEU 12 Ca 0.64 -0.03 0.09 0.00 -0.22 0.00 0.00 54.13 54.61 1ub4 s LEU 12 Cb -0.29 -2.09 -0.05 0.00 0.50 0.00 0.00 46.19 44.26 1ub4 s LEU 12 CO 0.36 -0.04 -0.14 0.27 -1.32 0.00 0.00 176.35 175.48 1ub4 s ILE 13 N 1.66 1.99 -0.24 6.68 -4.36 0.08 -0.01 121.20 127.00 1ub4 s ILE 13 Ca 0.07 -2.26 -0.07 0.00 -0.26 0.00 0.00 60.65 58.14 1ub4 s ILE 13 Cb -0.16 -2.25 -0.03 0.00 1.25 0.00 0.00 42.46 41.28 1ub4 s ILE 13 CO 0.09 -0.45 0.05 0.26 0.24 0.00 0.00 174.94 175.13 1ub4 s TRP 14 N -2.81 3.06 -0.18 1.37 0.52 0.24 -0.74 118.94 120.40 1ub4 s TRP 14 Ca 0.27 -0.50 -0.13 0.00 0.02 0.00 0.00 56.10 55.76 1ub4 s TRP 14 Cb -0.01 -2.21 -0.05 0.00 -1.15 0.00 0.00 33.47 30.05 1ub4 s TRP 14 CO 0.11 -0.38 0.27 0.08 0.02 0.00 0.00 176.95 177.05 1ub4 s VAL 15 N 1.56 5.31 0.41 4.03 1.01 0.02 -1.67 120.40 131.07 1ub4 s VAL 15 Ca 0.06 0.47 -0.05 0.00 0.00 0.00 0.00 61.98 62.47 1ub4 s VAL 15 Cb -0.15 -3.61 -0.04 0.00 0.00 0.00 0.00 36.38 32.58 1ub4 s VAL 15 CO 0.02 0.37 0.70 -1.81 0.00 0.00 0.00 175.10 174.38 1ub4 s ASP 16 N 0.64 6.34 -0.11 3.32 1.01 -1.26 -0.97 116.67 125.64 1ub4 s ASP 16 Ca 0.14 0.83 -0.30 0.00 0.71 0.00 0.00 52.55 53.94 1ub4 s ASP 16 Cb -0.13 -2.20 0.08 0.00 1.01 0.00 0.00 42.92 41.68 1ub4 s ASP 16 CO 0.04 -0.43 0.73 0.72 0.21 0.00 0.00 175.17 176.45 1ub4 s PHE 17 N -2.48 -0.64 -0.06 4.23 -0.12 -1.15 -4.86 117.98 112.90 1ub4 s PHE 17 Ca 0.46 1.20 -0.30 0.00 -0.05 0.00 0.00 56.93 58.24 1ub4 s PHE 17 Cb -0.10 0.39 -0.04 0.00 -0.63 0.00 0.00 43.02 42.64 1ub4 s PHE 17 CO 0.38 -0.53 1.42 0.34 -0.05 0.00 0.00 175.22 176.78 1ub4 s ASP 18 N -0.88 6.84 0.00 1.98 -1.08 -1.26 -4.55 116.67 117.72 1ub4 s ASP 18 Ca -0.08 2.01 0.00 0.00 -0.52 0.00 0.00 52.55 53.96 1ub4 s ASP 18 Cb -0.01 -2.55 0.00 0.00 -1.46 0.00 0.00 42.92 38.90 1ub4 s ASP 18 CO 0.07 -0.78 0.00 -2.65 0.52 0.00 0.00 175.17 172.33 1ub4 n PRO 19 N 6.17 0.00 0.00 4.34 -0.02 -1.26 -5.11 135.00 139.12 1ub4 n PRO 19 Ca 0.14 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.62 1ub4 n PRO 19 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.92 1ub4 n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1ub4 n GLY 27 N 0.00 1.65 3.58 -1.23 0.00 -1.26 -5.12 105.19 102.81 1ub4 n GLY 27 Ca 0.00 -0.64 -0.10 0.00 0.00 0.00 0.00 46.02 45.28 1ub4 n GLY 27 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1ub4 s HIS 28 N 0.00 -0.36 -0.08 1.61 -3.43 -1.26 -2.94 115.29 108.83 1ub4 s HIS 28 Ca 0.00 0.63 0.04 0.00 -0.80 0.00 0.00 55.06 54.93 1ub4 s HIS 28 Cb 0.00 0.45 -0.01 0.00 -1.43 0.00 0.00 32.58 31.59 1ub4 s HIS 28 CO 0.00 -0.32 -0.22 1.03 -2.00 0.00 0.00 174.74 173.23 1ub4 s ARG 29 N -1.04 2.80 0.31 -0.38 1.81 -0.15 -4.89 118.95 117.42 1ub4 s ARG 29 Ca -0.01 -0.84 -0.27 0.00 -1.72 0.00 0.00 55.73 52.89 1ub4 s ARG 29 Cb -0.01 -2.30 -0.09 0.00 -0.45 0.00 0.00 34.95 32.10 1ub4 s ARG 29 CO 0.01 0.33 0.99 -2.14 -0.68 0.00 0.00 175.30 173.81 1ub4 s PRO 30 N -0.03 4.59 0.06 3.54 0.02 -1.26 -0.80 135.00 141.13 1ub4 s PRO 30 Ca -0.07 1.48 -0.13 0.00 0.02 0.00 0.00 61.00 62.30 1ub4 s PRO 30 Cb -0.15 -2.94 0.02 0.00 0.02 0.00 0.00 34.50 31.45 1ub4 s PRO 30 CO 0.05 0.26 0.30 0.00 -0.33 0.00 0.00 177.00 177.28 1ub4 s ALA 31 N -1.44 -0.66 -0.20 -1.55 0.00 0.08 -1.31 121.76 116.68 1ub4 s ALA 31 Ca 0.48 -0.10 -0.06 0.00 0.00 0.00 0.00 51.96 52.28 1ub4 s ALA 31 Cb -0.23 0.41 -0.03 0.00 0.00 0.00 0.00 23.12 23.26 1ub4 s ALA 31 CO 0.29 -0.47 0.03 0.08 0.00 0.00 0.00 175.76 175.70 1ub4 s VAL 32 N -2.96 4.29 0.08 0.00 1.01 0.23 -0.74 120.40 122.31 1ub4 s VAL 32 Ca -0.02 -0.20 -0.30 0.00 0.00 0.00 0.00 61.98 61.46 1ub4 s VAL 32 Cb 0.01 -2.95 -0.05 0.00 0.00 0.00 0.00 36.38 33.38 1ub4 s VAL 32 CO -0.06 0.42 1.04 -0.69 0.00 0.00 0.00 175.10 175.81 1ub4 s VAL 33 N 0.89 4.39 -0.03 2.92 1.01 -0.13 -1.57 120.40 127.87 1ub4 s VAL 33 Ca 0.02 1.85 0.14 0.00 0.00 0.00 0.00 61.98 64.00 1ub4 s VAL 33 Cb -0.14 -4.19 -0.22 0.00 0.00 0.00 0.00 36.38 31.84 1ub4 s VAL 33 CO 0.02 0.22 0.29 0.18 0.00 0.00 0.00 175.10 175.81 1ub4 n LEU 34 N 3.25 0.00 -4.95 3.92 4.77 0.13 -0.32 117.00 123.80 1ub4 n LEU 34 Ca 0.05 0.00 -0.25 0.00 -0.03 0.00 0.00 56.01 55.78 1ub4 n LEU 34 Cb 0.49 0.03 -0.03 0.00 -2.33 0.00 0.00 43.42 41.58 1ub4 n LEU 34 CO 0.53 0.03 -0.02 -0.94 -1.33 0.00 0.00 177.39 175.66 1ub4 s SER 35 N -3.75 6.34 0.54 -1.43 1.04 -1.20 -4.86 113.70 110.39 1ub4 s SER 35 Ca -0.05 0.23 -0.17 0.00 0.48 0.00 0.00 55.95 56.44 1ub4 s SER 35 Cb 0.09 -1.93 -0.06 0.00 0.10 0.00 0.00 66.02 64.21 1ub4 s SER 35 CO 0.59 -0.05 1.02 -2.16 0.98 0.00 0.00 173.24 173.62 1ub4 s PRO 36 N -3.61 3.67 0.25 4.02 0.04 -1.26 -3.11 135.00 135.01 1ub4 s PRO 36 Ca 0.36 1.11 -0.09 0.00 0.04 0.00 0.00 61.00 62.42 1ub4 s PRO 36 Cb -0.10 -2.09 0.41 0.00 0.04 0.00 0.00 34.50 32.75 1ub4 s PRO 36 CO 0.30 -0.51 1.60 0.35 0.04 0.00 0.00 177.00 178.77 1ub4 h PHE 37 N 0.81 -0.33 -0.41 0.56 3.57 -1.92 -0.16 116.94 119.05 1ub4 h PHE 37 Ca -0.47 0.07 0.02 0.00 3.53 0.00 0.00 57.97 61.12 1ub4 h PHE 37 Cb 1.20 0.28 -0.03 0.00 2.79 0.00 0.00 35.95 40.19 1ub4 h PHE 37 CO 0.61 -0.34 0.23 1.98 -2.23 0.00 0.00 178.31 178.55 1ub4 h MET 38 N 0.02 0.44 -0.23 1.11 4.05 -1.93 0.30 114.93 118.69 1ub4 h MET 38 Ca 0.42 -0.03 -0.03 0.00 -0.28 0.00 0.00 59.70 59.78 1ub4 h MET 38 Cb 0.68 -0.10 -0.01 0.00 -0.80 0.00 0.00 31.60 31.37 1ub4 h MET 38 CO -0.82 0.29 0.03 -0.92 0.23 0.00 0.00 176.91 175.72 1ub4 h TYR 39 N 0.46 0.42 -0.92 1.39 3.20 -1.74 -1.50 116.97 118.28 1ub4 h TYR 39 Ca 0.17 -0.06 0.03 0.00 3.14 0.00 0.00 58.73 62.00 1ub4 h TYR 39 Cb 0.04 -0.11 -0.05 0.00 1.54 0.00 0.00 36.73 38.15 1ub4 h TYR 39 CO -0.09 0.54 0.60 -0.91 -1.64 0.00 0.00 178.16 176.67 1ub4 h ASN 40 N 0.19 1.02 -0.19 -2.11 2.35 -0.52 -1.60 115.58 114.71 1ub4 h ASN 40 Ca 0.07 -0.01 -0.16 0.00 -0.55 0.00 0.00 56.30 55.65 1ub4 h ASN 40 Cb 0.35 -0.24 0.00 0.00 0.05 0.00 0.00 38.32 38.49 1ub4 h ASN 40 CO 0.01 0.71 -0.49 -1.13 -1.65 0.00 0.00 177.43 174.88 1ub4 h ASN 41 N 1.19 0.76 -0.32 5.81 -1.24 -0.33 -1.18 115.58 120.28 1ub4 h ASN 41 Ca 0.36 -0.57 -0.17 0.00 0.71 0.00 0.00 56.30 56.63 1ub4 h ASN 41 Cb -0.04 -0.22 -0.00 0.00 0.73 0.00 0.00 38.32 38.79 1ub4 h ASN 41 CO -0.11 1.20 -0.47 0.50 -1.29 0.00 0.00 177.43 177.26 1ub4 h LYS 42 N 0.36 0.90 0.00 6.67 3.64 -1.08 -3.36 116.57 123.70 1ub4 h LYS 42 Ca -0.01 -0.52 -0.08 0.00 -1.27 0.00 0.00 60.65 58.78 1ub4 h LYS 42 Cb 1.10 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.95 1ub4 h LYS 42 CO 0.11 1.16 -1.79 0.25 -2.27 0.00 0.00 179.45 176.91 1ub4 n THR 43 N -4.03 0.50 -1.00 1.00 -2.24 -0.62 -4.97 114.28 102.92 1ub4 n THR 43 Ca -0.03 -0.59 0.00 0.00 -2.27 0.00 0.00 64.05 61.16 1ub4 n THR 43 Cb 0.59 -0.24 0.00 0.00 -2.10 0.00 0.00 70.33 68.58 1ub4 n THR 43 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ub4 n GLY 44 N 1.34 0.66 3.60 3.38 0.00 -0.44 -5.01 105.19 108.71 1ub4 n GLY 44 Ca -0.08 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.68 1ub4 n GLY 44 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1ub4 s MET 45 N -0.04 1.95 -0.02 1.61 -1.94 -1.25 -2.35 119.30 117.26 1ub4 s MET 45 Ca 0.00 -1.92 -0.30 0.00 -1.71 0.00 0.00 55.69 51.77 1ub4 s MET 45 Cb 0.00 -1.77 0.07 0.00 2.01 0.00 0.00 34.83 35.14 1ub4 s MET 45 CO 0.00 0.08 0.67 0.00 -0.01 0.00 0.00 175.02 175.76 1ub4 s LEU 47 N -1.44 4.44 0.31 0.00 1.43 -1.26 -0.66 118.68 121.50 1ub4 s LEU 47 Ca -0.09 0.80 -0.12 0.00 -1.03 0.00 0.00 54.13 53.69 1ub4 s LEU 47 Cb -0.00 -2.42 0.01 0.00 0.03 0.00 0.00 46.19 43.81 1ub4 s LEU 47 CO 0.06 0.35 0.58 0.00 0.23 0.00 0.00 176.35 177.56 1ub4 s VAL 49 N -3.36 1.10 0.56 0.00 -7.23 -0.61 0.07 120.40 110.93 1ub4 s VAL 49 Ca 0.22 -0.63 -0.16 0.00 -1.81 0.00 0.00 61.98 59.59 1ub4 s VAL 49 Cb -0.02 -0.93 -0.05 0.00 0.56 0.00 0.00 36.38 35.94 1ub4 s VAL 49 CO 0.12 0.29 1.03 -2.16 -0.31 0.00 0.00 175.10 174.08 1ub4 s PRO 50 N -0.39 3.55 0.22 4.82 0.04 -1.26 -0.61 135.00 141.37 1ub4 s PRO 50 Ca 0.05 1.15 0.09 0.00 0.04 0.00 0.00 61.00 62.33 1ub4 s PRO 50 Cb -0.06 -2.07 -0.04 0.00 0.04 0.00 0.00 34.50 32.37 1ub4 s PRO 50 CO -0.00 -0.62 -0.04 0.00 0.04 0.00 0.00 177.00 176.38 1ub4 s THR 52 N -2.03 0.04 -1.27 0.00 -1.32 -0.27 -4.62 115.64 106.17 1ub4 s THR 52 Ca 0.29 -0.29 0.27 0.00 -1.21 0.00 0.00 61.69 60.74 1ub4 s THR 52 Cb -0.08 -0.78 0.18 0.00 -1.51 0.00 0.00 72.50 70.32 1ub4 s THR 52 CO 0.18 -0.16 1.62 0.35 -2.21 0.00 0.00 174.62 174.40 1ub4 n THR 53 N 1.09 0.00 -1.78 5.08 -2.24 -1.26 -1.19 114.28 113.98 1ub4 n THR 53 Ca -0.20 -0.04 -0.41 0.00 -2.27 0.00 0.00 64.05 61.13 1ub4 n THR 53 Cb 0.57 0.08 -0.01 0.00 -2.10 0.00 0.00 70.33 68.87 1ub4 n THR 53 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1ub4 n GLN 54 N -1.24 3.32 -2.47 -0.78 6.02 -1.26 -4.87 117.38 116.09 1ub4 n GLN 54 Ca 0.09 -2.77 -0.40 0.00 -0.01 0.00 0.00 57.00 53.91 1ub4 n GLN 54 Cb 0.33 -3.06 -0.04 0.00 1.02 0.00 0.00 30.24 28.48 1ub4 n GLN 54 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.06 174.51 1ub4 s SER 55 N 2.30 7.25 0.00 1.08 1.04 -1.26 -4.91 113.70 119.20 1ub4 s SER 55 Ca 0.51 2.23 0.00 0.00 0.48 0.00 0.00 55.95 59.17 1ub4 s SER 55 Cb 0.14 -2.62 0.00 0.00 0.10 0.00 0.00 66.02 63.64 1ub4 s SER 55 CO -0.07 -0.18 0.29 0.29 0.98 0.00 0.00 173.24 174.56 1ub4 n LYS 56 N 1.54 -0.47 -0.86 4.02 5.02 -1.26 -4.99 118.16 121.16 1ub4 n LYS 56 Ca 0.00 -0.29 0.00 0.00 -2.02 0.00 0.00 58.31 56.00 1ub4 n LYS 56 Cb 0.45 -0.78 0.00 0.00 -0.02 0.00 0.00 35.03 34.68 1ub4 n LYS 56 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1ub4 n GLY 57 N 0.01 0.54 3.75 0.72 0.00 -1.26 -5.00 105.19 103.95 1ub4 n GLY 57 Ca 0.00 -0.27 -0.42 0.00 0.00 0.00 0.00 46.02 45.34 1ub4 n GLY 57 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1ub4 n TYR 58 N -2.86 2.73 0.29 1.61 9.36 -1.26 -4.88 117.16 122.14 1ub4 n TYR 58 Ca 0.00 0.47 0.16 0.00 3.32 0.00 0.00 57.90 61.85 1ub4 n TYR 58 Cb 0.00 -2.50 0.94 0.00 -0.63 0.00 0.00 39.34 37.15 1ub4 n TYR 58 CO 0.00 0.00 0.00 -1.00 0.22 0.00 0.00 176.86 176.08 1ub4 h PRO 59 N 2.98 0.00 -0.16 2.98 0.13 -2.03 -1.63 132.00 134.26 1ub4 h PRO 59 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1ub4 h PRO 59 Cb 1.26 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.39 1ub4 h PRO 59 CO 0.65 0.00 0.00 1.19 -0.23 0.00 0.00 178.00 179.61 1ub4 n PHE 60 N -3.73 0.21 -2.48 1.56 3.01 -1.26 -4.88 117.46 109.89 1ub4 n PHE 60 Ca -0.02 -0.10 -0.40 0.00 1.01 0.00 0.00 57.45 57.94 1ub4 n PHE 60 Cb 0.13 0.00 -0.04 0.00 -0.01 0.00 0.00 39.48 39.56 1ub4 n PHE 60 CO 0.00 0.00 0.00 -1.21 1.01 0.00 0.00 176.76 176.56 1ub4 s GLU 61 N -1.79 4.59 -0.13 -1.08 2.02 -0.62 -1.23 118.70 120.46 1ub4 s GLU 61 Ca 0.32 1.78 0.00 0.00 0.02 0.00 0.00 54.97 57.09 1ub4 s GLU 61 Cb 0.17 -3.12 0.02 0.00 0.10 0.00 0.00 34.13 31.30 1ub4 s GLU 61 CO 0.26 0.18 -0.12 0.08 0.02 0.00 0.00 175.26 175.68 1ub4 s VAL 62 N -1.21 1.33 0.17 2.63 1.01 -0.25 -4.93 120.40 119.15 1ub4 s VAL 62 Ca 0.46 -0.49 -0.31 0.00 0.00 0.00 0.00 61.98 61.64 1ub4 s VAL 62 Cb -0.31 -1.28 -0.09 0.00 0.00 0.00 0.00 36.38 34.70 1ub4 s VAL 62 CO 0.40 0.42 1.37 -0.69 0.00 0.00 0.00 175.10 176.59 1ub4 s VAL 63 N 1.52 3.16 -0.27 2.92 1.01 -1.26 -0.90 120.40 126.59 1ub4 s VAL 63 Ca 0.04 0.90 -0.06 0.00 0.00 0.00 0.00 61.98 62.85 1ub4 s VAL 63 Cb -0.13 -3.58 -0.01 0.00 0.00 0.00 0.00 36.38 32.67 1ub4 s VAL 63 CO -0.09 0.11 0.05 -0.76 0.00 0.00 0.00 175.10 174.41 1ub4 s LEU 64 N 0.40 3.54 0.45 3.92 1.43 -0.67 -4.93 118.68 122.82 1ub4 s LEU 64 Ca 0.61 -0.50 0.03 0.00 -1.03 0.00 0.00 54.13 53.24 1ub4 s LEU 64 Cb -0.37 -1.87 0.01 0.00 0.03 0.00 0.00 46.19 43.99 1ub4 s LEU 64 CO 0.35 -0.11 0.65 -0.44 0.23 0.00 0.00 176.35 177.03 1ub4 s SER 65 N 1.53 5.65 -1.52 2.29 0.01 -1.26 -4.24 113.70 116.15 1ub4 s SER 65 Ca 0.04 -0.03 -0.14 0.00 1.31 0.00 0.00 55.95 57.13 1ub4 s SER 65 Cb -0.16 -1.10 0.10 0.00 0.21 0.00 0.00 66.02 65.07 1ub4 s SER 65 CO 0.02 -0.80 0.82 0.61 0.41 0.00 0.00 173.24 174.30 1ub4 n GLY 66 N -2.03 -0.49 3.86 3.44 0.00 -1.26 -4.93 105.19 103.79 1ub4 n GLY 66 Ca 0.04 0.16 -0.24 0.00 0.00 0.00 0.00 46.02 45.98 1ub4 n GLY 66 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1ub4 s GLN 67 N -6.53 2.33 0.18 1.61 -1.52 -1.26 -5.03 119.66 109.44 1ub4 s GLN 67 Ca 0.62 -1.84 -0.13 0.00 -1.95 0.00 0.00 55.36 52.06 1ub4 s GLN 67 Cb -0.32 -2.16 0.13 0.00 -0.22 0.00 0.00 33.01 30.44 1ub4 s GLN 67 CO 0.76 -0.39 1.77 1.05 -0.25 0.00 0.00 175.29 178.22 1ub4 h GLU 68 N 0.96 0.39 -6.38 2.91 4.11 -1.95 -3.43 114.58 111.20 1ub4 h GLU 68 Ca -0.39 -0.02 -0.62 0.00 0.07 0.00 0.00 59.36 58.39 1ub4 h GLU 68 Cb 1.28 -0.09 -0.17 0.00 0.50 0.00 0.00 28.75 30.28 1ub4 h GLU 68 CO 0.60 0.26 -0.79 -0.98 0.07 0.00 0.00 179.01 178.16 1ub4 s ARG 69 N -6.13 1.56 0.24 1.06 1.70 -1.26 -5.12 118.95 111.00 1ub4 s ARG 69 Ca -0.13 -1.62 -0.30 0.00 -0.47 0.00 0.00 55.73 53.22 1ub4 s ARG 69 Cb 0.14 -1.76 -0.09 0.00 -0.57 0.00 0.00 34.95 32.67 1ub4 s ARG 69 CO 0.73 0.36 1.04 -0.51 -1.08 0.00 0.00 175.30 175.83 1ub4 s ASP 70 N -3.02 7.41 0.06 -2.89 1.11 -1.26 -4.96 116.67 113.11 1ub4 s ASP 70 Ca 0.24 2.11 -0.27 0.00 0.18 0.00 0.00 52.55 54.82 1ub4 s ASP 70 Cb -0.06 -2.62 0.09 0.00 1.07 0.00 0.00 42.92 41.40 1ub4 s ASP 70 CO 0.12 -0.05 1.18 -0.83 1.18 0.00 0.00 175.17 176.76 1ub4 s GLY 71 N -0.83 -0.15 0.04 0.21 0.00 -1.26 -4.56 107.32 100.77 1ub4 s GLY 71 Ca 0.44 0.13 0.01 0.00 0.00 0.00 0.00 44.72 45.31 1ub4 s GLY 71 CO 0.37 2.43 -0.06 -1.34 0.00 0.00 0.00 173.10 174.49 1ub4 s VAL 72 N -2.34 0.44 -0.05 1.40 -7.23 -0.33 -1.67 120.40 110.61 1ub4 s VAL 72 Ca 0.21 -1.14 -0.14 0.00 -1.81 0.00 0.00 61.98 59.10 1ub4 s VAL 72 Cb 0.00 -0.65 -0.05 0.00 0.56 0.00 0.00 36.38 36.24 1ub4 s VAL 72 CO 0.00 -0.48 0.36 0.00 -0.31 0.00 0.00 175.10 174.68 1ub4 s ALA 73 N -1.69 3.69 -0.80 1.32 0.00 -0.08 -1.12 121.76 123.08 1ub4 s ALA 73 Ca -0.09 -0.31 -0.17 0.00 0.00 0.00 0.00 51.96 51.39 1ub4 s ALA 73 Cb -0.08 -2.35 0.16 0.00 0.00 0.00 0.00 23.12 20.85 1ub4 s ALA 73 CO -0.01 0.40 0.86 -0.51 0.00 0.00 0.00 175.76 176.50 1ub4 s LEU 74 N -0.69 5.89 0.52 0.00 1.43 0.07 -1.09 118.68 124.82 1ub4 s LEU 74 Ca 0.22 -2.18 0.18 0.00 -1.03 0.00 0.00 54.13 51.32 1ub4 s LEU 74 Cb -0.15 -2.29 1.30 0.00 0.03 0.00 0.00 46.19 45.08 1ub4 s LEU 74 CO 0.10 -0.86 2.12 0.00 0.23 0.00 0.00 176.35 177.94 1ub4 h ALA 75 N 8.46 2.10 0.00 4.21 0.00 -1.47 -1.97 119.26 130.60 1ub4 h ALA 75 Ca 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1ub4 h ALA 75 Cb 1.05 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.85 1ub4 h ALA 75 CO 0.95 -0.14 0.00 -0.40 0.00 0.00 0.00 179.25 179.66 1ub4 n ASP 76 N -4.50 0.00 -2.69 0.00 3.85 -1.26 -3.93 116.55 108.02 1ub4 n ASP 76 Ca -0.00 -0.08 -0.37 0.00 -0.71 0.00 0.00 54.79 53.62 1ub4 n ASP 76 Cb 0.20 -0.30 0.05 0.00 -1.35 0.00 0.00 41.12 39.72 1ub4 n ASP 76 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1ub4 n GLN 77 N -1.30 2.80 -1.64 0.11 6.02 -0.74 -5.00 117.38 117.63 1ub4 n GLN 77 Ca 0.13 -3.53 -0.46 0.00 -0.01 0.00 0.00 57.00 53.13 1ub4 n GLN 77 Cb 0.24 -2.27 -0.03 0.00 1.02 0.00 0.00 30.24 29.19 1ub4 n GLN 77 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 1ub4 n VAL 78 N -0.65 0.84 -3.78 5.09 0.31 -1.25 -4.28 118.33 114.60 1ub4 n VAL 78 Ca 0.55 -0.21 -0.13 0.00 -0.01 0.00 0.00 64.34 64.54 1ub4 n VAL 78 Cb 0.41 -1.25 -0.14 0.00 -0.91 0.00 0.00 33.84 31.95 1ub4 n VAL 78 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 1ub4 s LYS 79 N -0.29 0.10 -0.25 5.55 2.47 0.11 -4.96 119.74 122.48 1ub4 s LYS 79 Ca 0.71 0.28 -0.21 0.00 -1.56 0.00 0.00 55.97 55.18 1ub4 s LYS 79 Cb -0.73 -0.09 -0.02 0.00 -1.46 0.00 0.00 37.83 35.53 1ub4 s LYS 79 CO 0.50 -0.11 0.69 0.45 0.16 0.00 0.00 175.35 177.03 1ub4 s SER 80 N 0.74 6.65 0.08 1.43 0.15 -1.26 -0.84 113.70 120.65 1ub4 s SER 80 Ca -0.06 0.80 0.09 0.00 0.70 0.00 0.00 55.95 57.48 1ub4 s SER 80 Cb -0.08 -2.36 -0.03 0.00 -1.71 0.00 0.00 66.02 61.84 1ub4 s SER 80 CO -0.03 -0.41 -0.24 0.27 1.20 0.00 0.00 173.24 174.03 1ub4 s ILE 81 N 2.59 1.95 -1.26 6.45 -4.36 0.17 -4.95 121.20 121.80 1ub4 s ILE 81 Ca 0.29 -1.48 -0.13 0.00 -0.26 0.00 0.00 60.65 59.07 1ub4 s ILE 81 Cb -0.15 -1.72 0.15 0.00 1.25 0.00 0.00 42.46 41.99 1ub4 s ILE 81 CO 0.08 0.15 1.68 0.00 0.24 0.00 0.00 174.94 177.09 1ub4 n ALA 82 N 1.40 4.46 0.03 2.27 0.00 -1.26 -1.37 120.51 126.03 1ub4 n ALA 82 Ca -0.18 -4.20 0.04 0.00 0.00 0.00 0.00 53.44 49.11 1ub4 n ALA 82 Cb 0.53 -3.13 0.45 0.00 0.00 0.00 0.00 19.45 17.29 1ub4 n ALA 82 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 177.50 177.61 1ub4 h TRP 83 N 6.64 0.46 -0.18 0.00 5.08 -1.79 -1.45 115.95 124.70 1ub4 h TRP 83 Ca 0.38 0.01 -0.15 0.00 1.08 0.00 0.00 58.89 60.21 1ub4 h TRP 83 Cb 0.77 -0.15 0.00 0.00 -3.00 0.00 0.00 29.16 26.78 1ub4 h TRP 83 CO 1.22 0.29 -0.47 -0.09 -1.28 0.00 0.00 178.44 178.11 1ub4 h ARG 84 N 0.49 0.63 -0.48 0.12 2.43 -1.79 0.34 114.38 116.11 1ub4 h ARG 84 Ca 0.13 -0.44 -0.10 0.00 -0.81 0.00 0.00 59.98 58.76 1ub4 h ARG 84 Cb -0.05 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.56 1ub4 h ARG 84 CO -0.03 1.06 -0.09 0.00 -1.51 0.00 0.00 179.97 179.41 1ub4 h ALA 85 N 0.57 0.66 -0.07 2.80 0.00 -1.73 -3.18 119.26 118.31 1ub4 h ALA 85 Ca -0.01 -0.33 -0.17 0.00 0.00 0.00 0.00 54.91 54.40 1ub4 h ALA 85 Cb 1.08 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1ub4 h ALA 85 CO 0.10 0.54 -0.69 0.00 0.00 0.00 0.00 179.25 179.20 1ub4 h ARG 86 N 0.76 0.33 -0.60 0.00 3.08 -1.28 -3.49 114.38 113.19 1ub4 h ARG 86 Ca 0.13 -0.26 0.00 0.00 0.07 0.00 0.00 59.98 59.92 1ub4 h ARG 86 Cb 0.63 0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.73 1ub4 h ARG 86 CO 0.04 0.90 0.00 0.41 -1.07 0.00 0.00 179.97 180.25 1ub4 n GLY 87 N 0.47 0.58 3.74 0.04 0.00 0.08 -4.44 105.19 105.66 1ub4 n GLY 87 Ca -0.03 -0.25 -0.35 0.00 0.00 0.00 0.00 46.02 45.38 1ub4 n GLY 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ub4 s ALA 88 N -1.70 2.35 -0.01 4.61 0.00 -1.04 -4.60 121.76 121.36 1ub4 s ALA 88 Ca 0.00 0.99 0.06 0.00 0.00 0.00 0.00 51.96 53.01 1ub4 s ALA 88 Cb 0.00 -3.47 -0.01 0.00 0.00 0.00 0.00 23.12 19.63 1ub4 s ALA 88 CO 0.00 -1.51 -0.18 0.99 0.00 0.00 0.00 175.76 175.05 1ub4 s THR 89 N -1.72 1.46 0.01 0.00 2.01 -0.67 -4.91 115.64 111.81 1ub4 s THR 89 Ca 0.77 -0.79 -0.30 0.00 0.31 0.00 0.00 61.69 61.68 1ub4 s THR 89 Cb -0.31 -1.21 -0.03 0.00 0.01 0.00 0.00 72.50 70.96 1ub4 s THR 89 CO 0.39 0.41 0.98 -0.75 -0.69 0.00 0.00 174.62 174.95 1ub4 s LYS 90 N -0.45 4.57 -0.01 4.92 2.20 -1.26 -0.59 119.74 129.11 1ub4 s LYS 90 Ca 0.07 1.42 0.10 0.00 -0.36 0.00 0.00 55.97 57.20 1ub4 s LYS 90 Cb -0.07 -3.45 -0.16 0.00 -1.51 0.00 0.00 37.83 32.64 1ub4 s LYS 90 CO -0.01 -0.03 0.22 1.63 -0.36 0.00 0.00 175.35 176.80 1ub4 n LYS 91 N 3.83 0.31 -2.47 4.03 4.76 0.98 -4.92 118.16 124.68 1ub4 n LYS 91 Ca 0.06 -0.09 0.00 0.00 -2.87 0.00 0.00 58.31 55.40 1ub4 n LYS 91 Cb 0.51 -1.24 0.00 0.00 -1.84 0.00 0.00 35.03 32.46 1ub4 n LYS 91 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1ub4 n GLY 92 N 1.93 -0.54 3.12 0.72 0.00 -1.04 -4.98 105.19 104.40 1ub4 n GLY 92 Ca -0.02 -0.83 -0.10 0.00 0.00 0.00 0.00 46.02 45.07 1ub4 n GLY 92 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1ub4 s THR 93 N -3.33 0.12 0.35 2.61 -4.23 -1.26 -0.60 115.64 109.30 1ub4 s THR 93 Ca 0.00 -0.98 0.00 0.00 -1.18 0.00 0.00 61.69 59.53 1ub4 s THR 93 Cb 0.00 -0.80 -0.03 0.00 1.34 0.00 0.00 72.50 73.00 1ub4 s THR 93 CO 0.00 -0.54 0.55 0.68 -0.54 0.00 0.00 174.62 174.77 1ub4 s VAL 94 N -2.36 5.09 0.52 2.29 -7.23 -0.29 -4.82 120.40 113.60 1ub4 s VAL 94 Ca -0.07 -0.46 -0.20 0.00 -1.81 0.00 0.00 61.98 59.44 1ub4 s VAL 94 Cb -0.02 -3.86 -0.07 0.00 0.56 0.00 0.00 36.38 32.99 1ub4 s VAL 94 CO -0.03 -0.56 1.10 0.00 -0.31 0.00 0.00 175.10 175.30 1ub4 s ALA 95 N -2.33 2.78 0.31 1.32 0.00 -1.26 -4.84 121.76 117.74 1ub4 s ALA 95 Ca 0.40 0.77 0.06 0.00 0.00 0.00 0.00 51.96 53.19 1ub4 s ALA 95 Cb -0.10 -3.33 0.76 0.00 0.00 0.00 0.00 23.12 20.46 1ub4 s ALA 95 CO 0.36 -0.61 1.77 -1.35 0.00 0.00 0.00 175.76 175.93 1ub4 h PRO 96 N 1.41 0.72 -0.25 0.00 0.11 -1.99 -0.25 132.00 131.75 1ub4 h PRO 96 Ca -0.50 -0.04 -0.09 0.00 0.11 0.00 0.00 66.00 65.48 1ub4 h PRO 96 Cb 1.25 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 1ub4 h PRO 96 CO 0.58 0.47 -0.24 0.93 -0.21 0.00 0.00 178.00 179.53 1ub4 h GLU 97 N 0.74 0.46 -0.32 1.05 4.39 -1.99 -1.35 114.58 117.55 1ub4 h GLU 97 Ca 0.59 -0.17 -0.15 0.00 0.34 0.00 0.00 59.36 59.98 1ub4 h GLU 97 Cb 0.95 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 29.57 1ub4 h GLU 97 CO -0.40 0.67 -0.37 0.93 -1.16 0.00 0.00 179.01 178.69 1ub4 h GLU 98 N 0.41 0.82 -0.42 2.33 5.08 -1.46 -1.92 114.58 119.42 1ub4 h GLU 98 Ca 0.06 -0.45 -0.07 0.00 -1.00 0.00 0.00 59.36 57.90 1ub4 h GLU 98 Cb 0.64 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.90 1ub4 h GLU 98 CO 0.05 1.08 -0.04 1.25 -1.00 0.00 0.00 179.01 180.36 1ub4 h LEU 99 N 0.60 0.68 -0.74 1.33 5.85 -0.99 -1.26 115.31 120.78 1ub4 h LEU 99 Ca 0.05 -0.17 -0.06 0.00 0.84 0.00 0.00 57.88 58.54 1ub4 h LEU 99 Cb 0.96 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.78 1ub4 h LEU 99 CO 0.09 0.77 0.25 1.56 -0.34 0.00 0.00 178.44 180.77 1ub4 h GLN 100 N 0.66 1.14 -0.57 1.25 4.20 -1.10 -1.18 115.11 119.50 1ub4 h GLN 100 Ca 0.13 -0.24 -0.07 0.00 0.06 0.00 0.00 58.65 58.53 1ub4 h GLN 100 Cb 0.46 -0.17 -0.02 0.00 0.30 0.00 0.00 27.48 28.05 1ub4 h GLN 100 CO 0.02 0.96 0.08 -0.07 -0.67 0.00 0.00 178.83 179.15 1ub4 h LEU 101 N 1.09 0.92 -0.20 1.46 3.38 -0.87 0.44 115.31 121.53 1ub4 h LEU 101 Ca 0.24 -0.27 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1ub4 h LEU 101 Cb 0.29 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1ub4 h LEU 101 CO -0.01 0.96 0.13 0.40 0.09 0.00 0.00 178.44 180.01 1ub4 h ILE 102 N 0.85 1.06 -0.09 1.22 2.04 -0.93 -1.92 117.51 119.75 1ub4 h ILE 102 Ca 0.17 -0.12 -0.12 0.00 1.00 0.00 0.00 64.86 65.79 1ub4 h ILE 102 Cb 0.43 0.78 -0.01 0.00 -0.74 0.00 0.00 36.82 37.28 1ub4 h ILE 102 CO 0.01 0.06 -0.46 0.11 0.00 0.00 0.00 178.15 177.87 1ub4 h LYS 103 N 0.27 0.22 -0.32 2.37 1.57 -1.06 -1.43 116.57 118.19 1ub4 h LYS 103 Ca 0.07 -0.11 -0.07 0.00 -1.87 0.00 0.00 60.65 58.67 1ub4 h LYS 103 Cb -0.02 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 1ub4 h LYS 103 CO -0.02 0.64 -0.09 0.00 -0.57 0.00 0.00 179.45 179.42 1ub4 h ALA 104 N 1.35 1.25 0.01 3.86 0.00 -0.65 -0.25 119.26 124.82 1ub4 h ALA 104 Ca 0.01 -0.26 -0.25 0.00 0.00 0.00 0.00 54.91 54.41 1ub4 h ALA 104 Cb 0.89 -0.14 0.01 0.00 0.00 0.00 0.00 17.79 18.55 1ub4 h ALA 104 CO 0.07 0.49 -1.01 0.87 0.00 0.00 0.00 179.25 179.67 1ub4 h LYS 105 N 0.50 0.56 -0.70 0.00 1.57 -1.05 -3.04 116.57 114.40 1ub4 h LYS 105 Ca 0.10 -0.61 -0.02 0.00 -1.87 0.00 0.00 60.65 58.24 1ub4 h LYS 105 Cb 0.46 0.18 -0.03 0.00 0.08 0.00 0.00 32.23 32.91 1ub4 h LYS 105 CO 0.02 1.23 0.34 0.82 -0.57 0.00 0.00 179.45 181.29 1ub4 h ILE 106 N 0.31 1.22 -0.16 1.86 2.04 -1.01 -2.71 117.51 119.06 1ub4 h ILE 106 Ca -0.11 -0.62 0.05 0.00 1.00 0.00 0.00 64.86 65.18 1ub4 h ILE 106 Cb 1.66 0.32 -0.01 0.00 -0.74 0.00 0.00 36.82 38.05 1ub4 h ILE 106 CO 0.19 0.26 0.12 -1.13 0.00 0.00 0.00 178.15 177.59 1ub4 h ASN 107 N 0.99 0.00 0.18 1.72 -0.73 -0.93 -0.29 115.58 116.52 1ub4 h ASN 107 Ca 0.24 0.00 -0.06 0.00 1.87 0.00 0.00 56.30 58.36 1ub4 h ASN 107 Cb 0.09 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 38.67 1ub4 h ASN 107 CO -0.03 0.00 -0.23 0.58 -0.37 0.00 0.00 177.43 177.38 1ub4 h VAL 108 N 0.00 1.19 0.04 2.57 2.07 -1.49 0.16 116.25 120.80 1ub4 h VAL 108 Ca 0.08 -0.91 -0.36 0.00 0.82 0.00 0.00 66.70 66.33 1ub4 h VAL 108 Cb 0.32 1.40 -0.05 0.00 -1.52 0.00 0.00 31.29 31.45 1ub4 h VAL 108 CO -0.00 0.27 -2.14 0.18 0.02 0.00 0.00 177.57 175.90 1ub4 n LEU 109 N -4.23 1.96 -0.17 2.57 4.77 -0.21 -4.67 117.00 117.02 1ub4 n LEU 109 Ca -0.02 0.12 0.02 0.00 -0.03 0.00 0.00 56.01 56.10 1ub4 n LEU 109 Cb 0.31 -0.54 0.02 0.00 -2.33 0.00 0.00 43.42 40.88 1ub4 n LEU 109 CO 0.38 0.73 0.35 2.30 -1.33 0.00 0.00 177.39 179.82 1ub4 n ILE 110 N -3.21 0.49 1.71 -0.08 -5.35 -0.65 -5.15 119.36 107.11 1ub4 n ILE 110 Ca -0.33 -0.55 0.14 0.00 -0.27 0.00 0.00 62.75 61.74 1ub4 n ILE 110 Cb 1.05 0.55 0.81 0.00 -1.74 0.00 0.00 39.64 40.31 1ub4 n ILE 110 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40