#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kup s SER 2 N 0.00 -0.58 0.22 1.61 0.01 -1.26 -5.20 113.70 108.50 2kup s SER 2 Ca 0.00 0.88 -0.21 0.00 1.31 0.00 0.00 55.95 57.93 2kup s SER 2 Cb 0.00 0.82 0.07 0.00 0.21 0.00 0.00 66.02 67.12 2kup s SER 2 CO 0.00 -0.36 0.98 -0.55 0.41 0.00 0.00 173.24 173.72 2kup s SER 3 N -0.45 -0.01 0.00 2.44 0.15 -1.26 -5.19 113.70 109.38 2kup s SER 3 Ca -0.03 -0.74 0.00 0.00 0.70 0.00 0.00 55.95 55.88 2kup s SER 3 Cb -0.02 0.56 0.00 0.00 -1.71 0.00 0.00 66.02 64.85 2kup s SER 3 CO 0.02 -1.12 0.00 0.61 1.20 0.00 0.00 173.24 173.96 2kup n GLY 4 N -0.65 3.66 3.56 9.45 0.00 -1.26 -5.19 105.19 114.76 2kup n GLY 4 Ca -0.04 -1.56 -0.07 0.00 0.00 0.00 0.00 46.02 44.35 2kup n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kup s SER 5 N 0.00 -0.31 -0.16 1.61 0.15 -1.26 -5.20 113.70 108.54 2kup s SER 5 Ca 0.00 -0.08 -0.14 0.00 0.70 0.00 0.00 55.95 56.43 2kup s SER 5 Cb 0.00 0.38 0.04 0.00 -1.71 0.00 0.00 66.02 64.73 2kup s SER 5 CO 0.00 -0.63 0.43 -0.44 1.20 0.00 0.00 173.24 173.79 2kup s SER 6 N -2.55 -0.46 0.59 5.45 0.01 -1.26 -5.18 113.70 110.29 2kup s SER 6 Ca 0.07 0.87 0.09 0.00 1.31 0.00 0.00 55.95 58.29 2kup s SER 6 Cb -0.01 0.86 0.09 0.00 0.21 0.00 0.00 66.02 67.18 2kup s SER 6 CO -0.07 -0.16 0.81 -0.83 0.41 0.00 0.00 173.24 173.41 2kup s GLY 7 N 0.42 1.72 0.22 3.44 0.00 -1.26 -5.16 107.32 106.70 2kup s GLY 7 Ca -0.02 -2.16 -0.22 0.00 0.00 0.00 0.00 44.72 42.32 2kup s GLY 7 CO -0.02 -1.67 0.71 0.48 0.00 0.00 0.00 173.10 172.60 2kup s LEU 8 N -4.71 -0.36 0.10 0.66 2.34 -1.26 -5.20 118.68 110.25 2kup s LEU 8 Ca 0.62 -0.37 -0.23 0.00 0.06 0.00 0.00 54.13 54.22 2kup s LEU 8 Cb -0.05 2.61 0.06 0.00 -0.56 0.00 0.00 46.19 48.24 2kup s LEU 8 CO 0.40 -1.16 0.55 0.21 -1.06 0.00 0.00 176.35 175.29 2kup s ASN 9 N -2.85 -0.48 -0.03 1.48 2.47 -1.26 -5.19 114.94 109.08 2kup s ASN 9 Ca 0.08 0.08 -0.03 0.00 0.42 0.00 0.00 52.86 53.41 2kup s ASN 9 Cb -0.04 0.54 0.01 0.00 -1.45 0.00 0.00 41.25 40.31 2kup s ASN 9 CO -0.01 -0.83 0.08 -0.13 -3.72 0.00 0.00 177.10 172.50 2kup s ARG 10 N -3.07 0.09 0.35 0.43 1.81 -1.26 -5.06 118.95 112.24 2kup s ARG 10 Ca -0.02 0.13 0.24 0.00 -1.72 0.00 0.00 55.73 54.36 2kup s ARG 10 Cb -0.00 0.03 0.40 0.00 -0.45 0.00 0.00 34.95 34.93 2kup s ARG 10 CO -0.07 -0.02 1.57 0.22 -0.68 0.00 0.00 175.30 176.31 2kup h ASP 11 N 6.12 0.00 -5.10 0.23 3.58 -2.07 -3.48 116.42 115.70 2kup h ASP 11 Ca -0.26 -0.01 0.09 0.00 0.42 0.00 0.00 57.03 57.27 2kup h ASP 11 Cb 1.20 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 42.20 2kup h ASP 11 CO 0.46 0.01 0.32 -0.55 -2.88 0.00 0.00 179.24 176.59 2kup s SER 12 N -5.65 -0.19 -0.12 2.28 0.15 -1.26 -5.14 113.70 103.77 2kup s SER 12 Ca 0.07 -0.63 -0.29 0.00 0.70 0.00 0.00 55.95 55.79 2kup s SER 12 Cb 0.08 0.67 -0.04 0.00 -1.71 0.00 0.00 66.02 65.02 2kup s SER 12 CO 0.67 -1.27 1.52 -0.69 1.20 0.00 0.00 173.24 174.67 2kup s VAL 13 N -3.46 3.83 0.77 4.45 1.01 -1.26 -5.02 120.40 120.73 2kup s VAL 13 Ca 0.12 1.00 -0.12 0.00 0.00 0.00 0.00 61.98 62.99 2kup s VAL 13 Cb -0.05 -3.68 0.06 0.00 0.00 0.00 0.00 36.38 32.71 2kup s VAL 13 CO 0.06 -0.13 1.13 -2.16 0.00 0.00 0.00 175.10 174.00 2kup s PRO 14 N 3.96 2.28 0.00 2.72 0.04 -1.26 -4.95 135.00 137.79 2kup s PRO 14 Ca 0.67 0.37 0.09 0.00 0.04 0.00 0.00 61.00 62.16 2kup s PRO 14 Cb -0.28 -1.96 0.44 0.00 0.04 0.00 0.00 34.50 32.74 2kup s PRO 14 CO 0.25 -1.42 1.13 -3.47 0.04 0.00 0.00 177.00 173.52 2kup n ASP 15 N -3.25 0.00 -0.41 6.66 2.03 -1.26 -3.37 116.55 116.94 2kup n ASP 15 Ca 0.07 0.12 0.05 0.00 0.52 0.00 0.00 54.79 55.55 2kup n ASP 15 Cb 0.58 -0.26 0.08 0.00 -0.72 0.00 0.00 41.12 40.80 2kup n ASP 15 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 2kup n ASN 16 N -1.26 1.22 -4.71 1.67 3.02 -1.26 -4.59 115.26 109.35 2kup n ASN 16 Ca 0.04 -2.63 -0.39 0.00 -0.03 0.00 0.00 54.58 51.58 2kup n ASN 16 Cb 0.06 -0.33 0.04 0.00 -0.61 0.00 0.00 39.78 38.94 2kup n ASN 16 CO 0.00 0.00 0.00 1.57 -2.62 0.00 0.00 177.26 176.21 2kup n HIS 17 N -0.66 1.93 0.34 3.10 -0.00 -1.22 -4.95 115.22 113.77 2kup n HIS 17 Ca 0.09 0.44 0.14 0.00 0.46 0.00 0.00 57.72 58.86 2kup n HIS 17 Cb 0.71 -2.31 0.52 0.00 -0.12 0.00 0.00 29.99 28.79 2kup n HIS 17 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 2kup h PRO 18 N 1.26 0.00 0.00 1.57 0.13 -1.99 -3.37 132.00 129.60 2kup h PRO 18 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 2kup h PRO 18 Cb 1.32 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.45 2kup h PRO 18 CO 0.56 0.00 -0.62 0.25 -0.23 0.00 0.00 178.00 177.95 2kup n THR 19 N -2.75 0.00 -4.14 1.56 -2.24 -1.26 -5.04 114.28 100.41 2kup n THR 19 Ca 0.02 0.00 -0.30 0.00 -2.27 0.00 0.00 64.05 61.50 2kup n THR 19 Cb 0.33 0.28 -0.08 0.00 -2.10 0.00 0.00 70.33 68.77 2kup n THR 19 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 2kup s LYS 20 N -1.26 2.56 -0.19 -0.78 3.01 -1.26 -4.03 119.74 117.80 2kup s LYS 20 Ca 0.00 -0.82 -0.04 0.00 -1.01 0.00 0.00 55.97 54.09 2kup s LYS 20 Cb 0.00 -2.55 0.06 0.00 -1.01 0.00 0.00 37.83 34.33 2kup s LYS 20 CO 0.00 0.55 0.08 -0.06 0.51 0.00 0.00 175.35 176.43 2kup s PHE 21 N -1.30 0.43 0.13 3.18 0.40 -0.37 -3.98 117.98 116.48 2kup s PHE 21 Ca 0.25 -0.51 -0.31 0.00 -0.60 0.00 0.00 56.93 55.76 2kup s PHE 21 Cb -0.12 -0.81 -0.08 0.00 0.51 0.00 0.00 43.02 42.53 2kup s PHE 21 CO 0.18 -0.56 1.39 0.15 0.70 0.00 0.00 175.22 177.07 2kup s LYS 22 N 2.06 4.32 0.13 0.44 1.02 -1.26 -0.56 119.74 125.89 2kup s LYS 22 Ca 0.02 2.08 -0.01 0.00 0.02 0.00 0.00 55.97 58.08 2kup s LYS 22 Cb -0.16 -3.24 -0.04 0.00 -0.52 0.00 0.00 37.83 33.87 2kup s LYS 22 CO -0.11 -0.42 0.04 0.14 -0.92 0.00 0.00 175.35 174.08 2kup s VAL 23 N 0.97 0.16 -0.04 3.17 -7.23 0.05 -4.63 120.40 112.85 2kup s VAL 23 Ca 0.64 -1.91 -0.02 0.00 -1.81 0.00 0.00 61.98 58.88 2kup s VAL 23 Cb -0.37 -2.01 0.03 0.00 0.56 0.00 0.00 36.38 34.59 2kup s VAL 23 CO 0.31 -0.51 0.05 -0.89 -0.31 0.00 0.00 175.10 173.76 2kup s THR 24 N -4.01 -0.06 0.20 5.32 2.01 -0.94 -1.10 115.64 117.06 2kup s THR 24 Ca 0.23 0.38 -0.30 0.00 0.31 0.00 0.00 61.69 62.30 2kup s THR 24 Cb 0.07 -0.18 -0.09 0.00 0.01 0.00 0.00 72.50 72.31 2kup s THR 24 CO 0.01 0.18 1.43 0.21 -0.69 0.00 0.00 174.62 175.76 2kup s ASN 25 N 2.04 6.72 0.13 3.53 3.04 -0.23 -0.77 114.94 129.40 2kup s ASN 25 Ca 0.04 2.55 0.06 0.00 0.04 0.00 0.00 52.86 55.54 2kup s ASN 25 Cb -0.12 -2.61 -0.04 0.00 -1.54 0.00 0.00 41.25 36.94 2kup s ASN 25 CO -0.03 -0.68 -0.14 0.68 -3.04 0.00 0.00 177.10 173.89 2kup s VAL 26 N 0.40 1.35 0.00 -5.21 -7.23 -0.25 -1.50 120.40 107.95 2kup s VAL 26 Ca 0.62 -1.79 0.00 0.00 -1.81 0.00 0.00 61.98 58.99 2kup s VAL 26 Cb -0.40 -1.61 0.00 0.00 0.56 0.00 0.00 36.38 34.93 2kup s VAL 26 CO 0.38 -0.47 0.00 -0.90 -0.31 0.00 0.00 175.10 173.80 2kup n ASP 27 N 0.38 0.00 0.04 4.85 5.75 -1.10 -4.43 116.55 122.05 2kup n ASP 27 Ca -0.14 -0.69 -0.01 0.00 -0.01 0.00 0.00 54.79 53.93 2kup n ASP 27 Cb 0.58 0.00 0.26 0.00 -1.03 0.00 0.00 41.12 40.93 2kup n ASP 27 CO 0.00 0.00 0.00 -0.78 -0.11 0.00 0.00 177.20 176.31 2kup h ASP 28 N 0.00 0.40 1.04 -1.12 3.58 -1.99 -3.14 116.42 115.19 2kup h ASP 28 Ca 0.00 -0.11 -0.19 0.00 0.42 0.00 0.00 57.03 57.14 2kup h ASP 28 Cb 0.00 -0.11 -0.03 0.00 1.72 0.00 0.00 39.33 40.91 2kup h ASP 28 CO 0.00 0.61 -0.99 -0.33 -2.88 0.00 0.00 179.24 175.65 2kup h GLU 29 N 0.37 0.00 0.00 0.28 5.08 -2.06 -3.48 114.58 114.78 2kup h GLU 29 Ca 0.06 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 2kup h GLU 29 Cb 0.55 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.80 2kup h GLU 29 CO 0.04 0.80 0.00 0.41 -1.00 0.00 0.00 179.01 179.26 2kup n GLY 30 N 1.35 1.60 3.76 -3.84 0.00 -1.19 -5.11 105.19 101.76 2kup n GLY 30 Ca -0.02 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.60 2kup n GLY 30 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2kup s VAL 31 N -2.00 3.49 -0.19 1.61 1.01 -1.26 -4.80 120.40 118.27 2kup s VAL 31 Ca 0.00 1.47 -0.22 0.00 0.00 0.00 0.00 61.98 63.24 2kup s VAL 31 Cb 0.00 -3.92 -0.02 0.00 0.00 0.00 0.00 36.38 32.43 2kup s VAL 31 CO 0.00 0.33 0.66 -1.61 0.00 0.00 0.00 175.10 174.48 2kup s GLU 32 N -1.54 4.23 -0.13 2.72 2.02 -1.26 -2.69 118.70 122.05 2kup s GLU 32 Ca 0.46 0.69 -0.09 0.00 0.02 0.00 0.00 54.97 56.05 2kup s GLU 32 Cb -0.31 -3.57 -0.06 0.00 0.10 0.00 0.00 34.13 30.29 2kup s GLU 32 CO 0.40 -0.24 -0.20 1.28 0.02 0.00 0.00 175.26 176.52 2kup n LEU 33 N 5.02 1.28 -3.74 1.80 4.77 -0.56 -5.03 117.00 120.54 2kup n LEU 33 Ca -0.00 0.21 -0.13 0.00 -0.03 0.00 0.00 56.01 56.06 2kup n LEU 33 Cb 0.50 -0.50 -0.10 0.00 -2.33 0.00 0.00 43.42 40.99 2kup n LEU 33 CO 0.45 0.07 0.07 -0.83 -1.33 0.00 0.00 177.39 175.82 2kup s GLY 34 N -5.04 -0.28 0.25 -0.72 0.00 -1.24 -5.02 107.32 95.27 2kup s GLY 34 Ca -0.21 0.98 -0.14 0.00 0.00 0.00 0.00 44.72 45.35 2kup s GLY 34 CO 0.27 0.81 0.65 -1.35 0.00 0.00 0.00 173.10 173.48 2kup s SER 35 N -0.10 6.80 0.27 1.64 1.04 -1.26 -1.06 113.70 121.02 2kup s SER 35 Ca -0.03 1.18 -0.17 0.00 0.48 0.00 0.00 55.95 57.41 2kup s SER 35 Cb -0.03 -2.33 0.01 0.00 0.10 0.00 0.00 66.02 63.77 2kup s SER 35 CO 0.01 -0.07 0.60 -0.83 0.98 0.00 0.00 173.24 173.94 2kup s GLY 36 N -2.08 0.22 -0.19 7.32 0.00 -0.26 -4.54 107.32 107.79 2kup s GLY 36 Ca 0.47 -0.59 -0.01 0.00 0.00 0.00 0.00 44.72 44.60 2kup s GLY 36 CO 0.19 -0.35 -0.14 0.14 0.00 0.00 0.00 173.10 172.94 2kup s VAL 37 N -3.95 2.57 0.09 1.40 1.01 -0.03 -0.77 120.40 120.72 2kup s VAL 37 Ca 0.17 -0.77 -0.21 0.00 0.00 0.00 0.00 61.98 61.17 2kup s VAL 37 Cb -0.03 -2.12 -0.07 0.00 0.00 0.00 0.00 36.38 34.16 2kup s VAL 37 CO 0.08 0.50 0.61 -0.32 0.00 0.00 0.00 175.10 175.97 2kup s MET 38 N 1.32 4.29 -0.02 2.72 1.75 0.28 -1.06 119.30 128.58 2kup s MET 38 Ca 0.05 0.83 -0.00 0.00 -1.25 0.00 0.00 55.69 55.31 2kup s MET 38 Cb -0.14 -3.25 0.03 0.00 2.84 0.00 0.00 34.83 34.31 2kup s MET 38 CO -0.09 0.60 0.03 -2.00 -0.65 0.00 0.00 175.02 172.92 2kup s GLU 39 N -1.04 -0.04 -0.10 4.11 2.12 -0.01 -1.23 118.70 122.51 2kup s GLU 39 Ca 0.31 0.19 -0.03 0.00 0.36 0.00 0.00 54.97 55.80 2kup s GLU 39 Cb -0.20 -0.24 -0.03 0.00 0.26 0.00 0.00 34.13 33.91 2kup s GLU 39 CO 0.20 -0.17 0.01 -0.51 -0.54 0.00 0.00 175.26 174.26 2kup s LEU 40 N 1.05 3.62 0.26 2.70 1.02 -1.26 -1.03 118.68 125.05 2kup s LEU 40 Ca -0.09 0.14 0.03 0.00 0.02 0.00 0.00 54.13 54.23 2kup s LEU 40 Cb -0.13 -1.84 -0.03 0.00 0.02 0.00 0.00 46.19 44.21 2kup s LEU 40 CO -0.03 0.35 0.21 0.42 0.02 0.00 0.00 176.35 177.32 2kup s THR 41 N -0.71 0.00 -2.00 5.49 -4.23 -1.16 -5.02 115.64 108.01 2kup s THR 41 Ca 0.11 -1.99 0.01 0.00 -1.18 0.00 0.00 61.69 58.65 2kup s THR 41 Cb -0.12 -2.50 0.03 0.00 1.34 0.00 0.00 72.50 71.26 2kup s THR 41 CO 0.02 0.00 0.88 0.00 -0.54 0.00 0.00 174.62 174.99 2kup n GLN 42 N -0.44 0.84 -0.01 3.99 1.13 -1.26 -4.00 117.38 117.62 2kup n GLN 42 Ca 0.05 0.00 -0.03 0.00 -1.94 0.00 0.00 57.00 55.08 2kup n GLN 42 Cb 0.64 -1.02 -0.01 0.00 0.11 0.00 0.00 30.24 29.96 2kup n GLN 42 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 2kup n SER 43 N -0.52 0.31 -3.65 1.08 2.88 -1.26 -4.92 113.62 107.54 2kup n SER 43 Ca 0.01 0.03 0.00 0.00 -1.33 0.00 0.00 58.87 57.58 2kup n SER 43 Cb 0.00 -0.07 -0.00 0.00 -0.75 0.00 0.00 64.21 63.39 2kup n SER 43 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 2kup s GLU 44 N -2.05 0.62 0.14 -1.46 -1.05 -1.26 -4.36 118.70 109.29 2kup s GLU 44 Ca -0.04 -0.35 -0.23 0.00 -0.15 0.00 0.00 54.97 54.20 2kup s GLU 44 Cb 0.01 0.21 -0.08 0.00 -0.44 0.00 0.00 34.13 33.83 2kup s GLU 44 CO 0.04 -0.29 0.71 -0.51 0.95 0.00 0.00 175.26 176.17 2kup s LEU 45 N -3.07 4.57 -0.05 1.83 1.43 -0.74 -2.98 118.68 119.67 2kup s LEU 45 Ca 0.15 1.52 0.01 0.00 -1.03 0.00 0.00 54.13 54.78 2kup s LEU 45 Cb 0.03 -3.18 0.02 0.00 0.03 0.00 0.00 46.19 43.09 2kup s LEU 45 CO -0.02 0.23 -0.04 -0.69 0.23 0.00 0.00 176.35 176.06 2kup s VAL 46 N -1.15 0.50 -0.17 -1.59 1.01 -0.19 -1.64 120.40 117.16 2kup s VAL 46 Ca 0.34 -0.08 -0.09 0.00 0.00 0.00 0.00 61.98 62.15 2kup s VAL 46 Cb -0.22 -0.55 -0.05 0.00 0.00 0.00 0.00 36.38 35.56 2kup s VAL 46 CO 0.24 0.23 0.13 -0.76 0.00 0.00 0.00 175.10 174.93 2kup s LEU 47 N 1.10 4.22 -0.20 3.92 1.43 0.14 -0.83 118.68 128.46 2kup s LEU 47 Ca -0.08 0.28 -0.05 0.00 -1.03 0.00 0.00 54.13 53.25 2kup s LEU 47 Cb -0.14 -2.07 -0.03 0.00 0.03 0.00 0.00 46.19 43.98 2kup s LEU 47 CO -0.01 0.25 0.01 -1.00 0.23 0.00 0.00 176.35 175.83 2kup s HIS 48 N -0.04 3.07 0.31 0.29 3.76 -0.23 -1.48 115.29 120.98 2kup s HIS 48 Ca 0.10 -0.36 0.03 0.00 -0.15 0.00 0.00 55.06 54.68 2kup s HIS 48 Cb -0.11 -2.09 -0.05 0.00 1.11 0.00 0.00 32.58 31.44 2kup s HIS 48 CO -0.00 -0.17 0.09 -0.51 -0.85 0.00 0.00 174.74 173.30 2kup s LEU 49 N 0.91 1.92 0.00 0.89 1.02 -1.26 -0.85 118.68 121.31 2kup s LEU 49 Ca 0.02 -1.44 0.00 0.00 0.02 0.00 0.00 54.13 52.72 2kup s LEU 49 Cb -0.14 -0.15 0.00 0.00 0.02 0.00 0.00 46.19 45.92 2kup s LEU 49 CO 0.02 -0.72 0.06 0.00 0.02 0.00 0.00 176.35 175.73 2kup n HIS 50 N -0.64 0.00 -0.02 0.29 1.44 -1.26 -4.66 115.22 110.38 2kup n HIS 50 Ca -0.02 0.00 0.02 0.00 -2.01 0.00 0.00 57.72 55.71 2kup n HIS 50 Cb 0.66 0.00 0.05 0.00 0.12 0.00 0.00 29.99 30.82 2kup n HIS 50 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 2kup n ARG 51 N -0.65 2.27 -3.73 -1.40 5.12 -1.26 -5.05 116.66 111.95 2kup n ARG 51 Ca 0.00 -1.50 -0.10 0.00 -1.93 0.00 0.00 57.85 54.32 2kup n ARG 51 Cb 0.01 -1.09 -0.06 0.00 -1.16 0.00 0.00 32.46 30.16 2kup n ARG 51 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 2kup s ARG 52 N -0.86 0.94 0.81 5.56 1.81 -1.26 -5.17 118.95 120.78 2kup s ARG 52 Ca 0.07 -0.76 -0.10 0.00 -1.72 0.00 0.00 55.73 53.22 2kup s ARG 52 Cb 0.04 0.40 0.08 0.00 -0.45 0.00 0.00 34.95 35.03 2kup s ARG 52 CO 0.05 -0.34 1.11 -1.21 -0.68 0.00 0.00 175.30 174.23 2kup s GLU 53 N -3.61 1.90 0.62 3.54 0.41 -1.26 -4.53 118.70 115.78 2kup s GLU 53 Ca 0.02 1.26 -0.18 0.00 -0.41 0.00 0.00 54.97 55.66 2kup s GLU 53 Cb 0.03 -1.85 -0.02 0.00 -1.78 0.00 0.00 34.13 30.50 2kup s GLU 53 CO -0.10 -1.92 1.26 0.00 -0.49 0.00 0.00 175.26 174.00 2kup s ALA 54 N -2.84 2.45 -0.08 5.21 0.00 -1.26 -4.67 121.76 120.57 2kup s ALA 54 Ca 0.63 1.13 0.01 0.00 0.00 0.00 0.00 51.96 53.73 2kup s ALA 54 Cb -0.19 -3.51 0.02 0.00 0.00 0.00 0.00 23.12 19.44 2kup s ALA 54 CO 0.57 -1.42 -0.11 0.08 0.00 0.00 0.00 175.76 174.88 2kup s VAL 55 N -1.48 1.07 0.03 0.00 1.01 -0.55 -4.99 120.40 115.50 2kup s VAL 55 Ca 0.80 -0.41 0.09 0.00 0.00 0.00 0.00 61.98 62.46 2kup s VAL 55 Cb -0.34 -1.02 -0.03 0.00 0.00 0.00 0.00 36.38 34.99 2kup s VAL 55 CO 0.37 0.35 -0.25 -0.13 0.00 0.00 0.00 175.10 175.45 2kup s ARG 56 N 0.97 1.92 -0.12 2.72 0.52 -1.26 -0.69 118.95 123.01 2kup s ARG 56 Ca -0.09 -1.05 -0.04 0.00 -0.52 0.00 0.00 55.73 54.04 2kup s ARG 56 Cb -0.15 -2.04 0.05 0.00 0.52 0.00 0.00 34.95 33.33 2kup s ARG 56 CO 0.00 0.53 0.07 -1.58 0.02 0.00 0.00 175.30 174.34 2kup s TRP 57 N -0.79 0.23 0.42 -0.53 0.51 -0.65 -4.45 118.94 113.68 2kup s TRP 57 Ca 0.12 -0.13 -0.25 0.00 -2.12 0.00 0.00 56.10 53.71 2kup s TRP 57 Cb -0.10 -0.64 -0.08 0.00 -0.81 0.00 0.00 33.47 31.83 2kup s TRP 57 CO 0.02 -0.39 1.26 -1.25 -0.51 0.00 0.00 176.95 176.08 2kup s PRO 58 N 2.12 3.89 0.63 4.98 0.04 -1.26 -1.80 135.00 143.61 2kup s PRO 58 Ca 0.03 2.06 0.39 0.00 0.04 0.00 0.00 61.00 63.52 2kup s PRO 58 Cb -0.14 -2.66 2.17 0.00 0.04 0.00 0.00 34.50 33.90 2kup s PRO 58 CO -0.07 -0.52 2.31 1.88 0.04 0.00 0.00 177.00 180.64 2kup h TYR 59 N 2.50 0.00 -0.31 0.56 0.05 -1.95 -1.68 116.97 116.14 2kup h TYR 59 Ca -0.49 0.00 -0.00 0.00 0.05 0.00 0.00 58.73 58.28 2kup h TYR 59 Cb 1.25 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.97 2kup h TYR 59 CO 0.53 0.01 0.18 1.25 -1.05 0.00 0.00 178.16 179.08 2kup h LEU 60 N 0.00 0.37 -0.20 3.88 6.46 -1.93 -3.03 115.31 120.86 2kup h LEU 60 Ca -0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 57.88 57.70 2kup h LEU 60 Cb 0.04 -0.09 0.00 0.00 -0.73 0.00 0.00 40.66 39.88 2kup h LEU 60 CO 0.00 0.32 0.00 0.00 -0.62 0.00 0.00 178.44 178.14 2kup n LEU 62 N -2.67 7.58 0.22 0.00 4.77 -1.12 -3.54 117.00 122.25 2kup n LEU 62 Ca 0.04 -4.31 0.10 0.00 -0.03 0.00 0.00 56.01 51.81 2kup n LEU 62 Cb 0.44 -1.59 0.48 0.00 -2.33 0.00 0.00 43.42 40.42 2kup n LEU 62 CO 0.31 1.53 0.81 0.03 -1.33 0.00 0.00 177.39 178.73 2kup h ARG 63 N 5.54 0.00 -2.74 3.23 3.08 -1.76 -3.42 114.38 118.30 2kup h ARG 63 Ca 0.67 0.00 -0.21 0.00 0.07 0.00 0.00 59.98 60.51 2kup h ARG 63 Cb 0.49 0.00 -0.32 0.00 0.08 0.00 0.00 29.97 30.22 2kup h ARG 63 CO 1.81 0.23 -0.52 0.50 -1.07 0.00 0.00 179.97 180.91 2kup s ARG 64 N -3.70 0.18 -0.16 0.04 3.52 -1.26 -5.06 118.95 112.50 2kup s ARG 64 Ca 0.00 0.71 -0.05 0.00 -0.13 0.00 0.00 55.73 56.27 2kup s ARG 64 Cb 0.11 -0.13 0.06 0.00 -1.56 0.00 0.00 34.95 33.42 2kup s ARG 64 CO 0.63 -0.34 0.10 1.52 -0.81 0.00 0.00 175.30 176.41 2kup s TYR 65 N 2.44 0.13 0.36 5.12 1.13 -1.26 -1.05 117.35 124.21 2kup s TYR 65 Ca 0.02 -0.21 0.07 0.00 -1.41 0.00 0.00 57.07 55.54 2kup s TYR 65 Cb -0.13 -0.64 -0.07 0.00 -1.10 0.00 0.00 41.96 40.03 2kup s TYR 65 CO -0.10 -0.50 -0.01 0.20 -2.51 0.00 0.00 175.55 172.64 2kup s GLY 66 N 2.16 2.23 0.11 5.49 0.00 -0.10 -4.99 107.32 112.22 2kup s GLY 66 Ca 0.03 -2.14 -0.00 0.00 0.00 0.00 0.00 44.72 42.60 2kup s GLY 66 CO -0.09 -1.98 0.01 -2.52 0.00 0.00 0.00 173.10 168.52 2kup s TYR 67 N -2.88 0.83 0.00 1.90 1.13 -1.26 -2.13 117.35 114.94 2kup s TYR 67 Ca 0.34 -1.12 0.00 0.00 -1.41 0.00 0.00 57.07 54.88 2kup s TYR 67 Cb 0.07 -0.50 0.00 0.00 -1.10 0.00 0.00 41.96 40.43 2kup s TYR 67 CO 0.16 -0.39 0.00 -3.47 -2.51 0.00 0.00 175.55 169.34 2kup n ASP 68 N -0.06 0.00 0.14 -0.18 -0.08 -0.03 -4.99 116.55 111.36 2kup n ASP 68 Ca -0.09 -0.99 0.12 0.00 -1.51 0.00 0.00 54.79 52.32 2kup n ASP 68 Cb 0.63 0.00 0.52 0.00 2.34 0.00 0.00 41.12 44.60 2kup n ASP 68 CO 0.00 0.00 0.00 -1.20 0.12 0.00 0.00 177.20 176.12 2kup n SER 69 N -2.12 0.68 -0.09 1.67 7.64 -1.26 -3.85 113.62 116.29 2kup n SER 69 Ca 0.00 0.69 0.00 0.00 1.01 0.00 0.00 58.87 60.57 2kup n SER 69 Cb 0.00 -0.82 0.00 0.00 -1.01 0.00 0.00 64.21 62.38 2kup n SER 69 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 2kup n ASN 70 N -2.27 0.00 -3.85 6.43 6.94 -1.26 -4.91 115.26 116.34 2kup n ASN 70 Ca 0.01 -1.03 -0.18 0.00 -0.02 0.00 0.00 54.58 53.36 2kup n ASN 70 Cb 0.20 -0.01 -0.16 0.00 -2.36 0.00 0.00 39.78 37.45 2kup n ASN 70 CO 0.00 0.00 0.00 -0.22 -1.03 0.00 0.00 177.26 176.01 2kup s LEU 71 N 0.00 1.24 -0.05 -4.53 1.98 -1.25 -1.23 118.68 114.84 2kup s LEU 71 Ca 0.00 -0.06 0.05 0.00 -2.89 0.00 0.00 54.13 51.23 2kup s LEU 71 Cb 0.00 -0.30 -0.01 0.00 0.66 0.00 0.00 46.19 46.54 2kup s LEU 71 CO 0.00 -0.08 -0.21 0.12 -1.89 0.00 0.00 176.35 174.29 2kup s PHE 72 N 0.96 2.02 0.06 5.38 5.36 -0.25 -0.85 117.98 130.66 2kup s PHE 72 Ca -0.11 -0.57 -0.17 0.00 -0.96 0.00 0.00 56.93 55.12 2kup s PHE 72 Cb -0.14 -1.33 0.03 0.00 -0.34 0.00 0.00 43.02 41.24 2kup s PHE 72 CO -0.01 -0.17 0.40 0.45 -1.46 0.00 0.00 175.22 174.43 2kup s SER 73 N -0.10 -0.26 0.05 6.13 0.15 -0.91 -0.48 113.70 118.27 2kup s SER 73 Ca -0.02 -0.07 -0.21 0.00 0.70 0.00 0.00 55.95 56.35 2kup s SER 73 Cb -0.12 0.43 0.05 0.00 -1.71 0.00 0.00 66.02 64.67 2kup s SER 73 CO 0.02 -0.69 0.49 0.72 1.20 0.00 0.00 173.24 174.98 2kup s PHE 74 N -2.72 -0.37 0.25 3.44 -0.12 -1.12 -0.93 117.98 116.41 2kup s PHE 74 Ca -0.04 0.40 -0.07 0.00 -0.05 0.00 0.00 56.93 57.17 2kup s PHE 74 Cb -0.00 0.30 -0.06 0.00 -0.63 0.00 0.00 43.02 42.63 2kup s PHE 74 CO -0.04 -0.62 0.54 -1.21 -0.05 0.00 0.00 175.22 173.84 2kup s GLU 75 N -2.44 3.71 0.02 1.99 0.41 -0.22 -2.46 118.70 119.71 2kup s GLU 75 Ca -0.05 0.13 -0.02 0.00 -0.41 0.00 0.00 54.97 54.61 2kup s GLU 75 Cb -0.01 -2.66 -0.02 0.00 -1.78 0.00 0.00 34.13 29.67 2kup s GLU 75 CO -0.02 0.27 0.01 -1.54 -0.49 0.00 0.00 175.26 173.50 2kup s SER 76 N -2.75 0.23 0.28 -0.19 1.04 -0.86 -4.10 113.70 107.36 2kup s SER 76 Ca 0.45 -0.53 0.06 0.00 0.48 0.00 0.00 55.95 56.41 2kup s SER 76 Cb -0.11 0.15 -0.02 0.00 0.10 0.00 0.00 66.02 66.14 2kup s SER 76 CO 0.26 -0.38 0.37 -0.83 0.98 0.00 0.00 173.24 173.63 2kup s GLY 77 N -1.75 1.42 0.66 7.32 0.00 -1.23 -3.17 107.32 110.56 2kup s GLY 77 Ca -0.11 -1.37 0.36 0.00 0.00 0.00 0.00 44.72 43.60 2kup s GLY 77 CO -0.02 -1.35 2.12 0.07 0.00 0.00 0.00 173.10 173.92 2kup h ARG 78 N 1.13 0.00 0.00 2.90 0.11 -1.95 -2.41 114.38 114.15 2kup h ARG 78 Ca -0.49 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.59 2kup h ARG 78 Cb 1.24 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.32 2kup h ARG 78 CO 0.58 0.00 -0.19 0.07 0.10 0.00 0.00 179.97 180.53 2kup h ARG 79 N 0.00 0.00 0.00 0.08 0.11 -1.95 -3.43 114.38 109.19 2kup h ARG 79 Ca 0.01 0.00 -0.38 0.00 0.10 0.00 0.00 59.98 59.72 2kup h ARG 79 Cb 0.38 0.00 0.12 0.00 1.11 0.00 0.00 29.97 31.58 2kup h ARG 79 CO -0.00 0.00 0.25 0.00 0.10 0.00 0.00 179.97 180.32 2kup h GLN 81 N 0.00 0.01 0.00 0.00 4.15 -1.89 -3.16 115.11 114.23 2kup h GLN 81 Ca -0.33 -0.00 -0.09 0.00 0.77 0.00 0.00 58.65 59.00 2kup h GLN 81 Cb 1.02 -0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.69 2kup h GLN 81 CO 0.28 0.01 -1.05 1.79 -1.93 0.00 0.00 178.83 177.92 2kup h THR 82 N 0.01 0.33 0.00 2.39 1.35 -1.90 -3.51 112.91 111.57 2kup h THR 82 Ca 0.10 -1.59 0.00 0.00 -0.55 0.00 0.00 66.41 64.37 2kup h THR 82 Cb 0.14 1.89 0.00 0.00 -1.73 0.00 0.00 68.15 68.45 2kup h THR 82 CO -0.20 0.19 0.00 0.61 -0.25 0.00 0.00 175.52 175.87 2kup n GLY 83 N 1.28 -0.92 3.72 5.82 0.00 -1.20 -4.86 105.19 109.03 2kup n GLY 83 Ca -0.04 -1.25 -0.42 0.00 0.00 0.00 0.00 46.02 44.31 2kup n GLY 83 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2kup n GLN 84 N 0.00 2.74 0.00 1.61 6.02 -1.24 -3.80 117.38 122.70 2kup n GLN 84 Ca 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 57.00 57.98 2kup n GLN 84 Cb 0.00 -2.82 0.00 0.00 1.02 0.00 0.00 30.24 28.44 2kup n GLN 84 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 2kup n GLY 85 N 3.78 2.34 3.43 1.08 0.00 -1.19 -5.00 105.19 109.63 2kup n GLY 85 Ca 0.15 -0.94 -0.33 0.00 0.00 0.00 0.00 46.02 44.91 2kup n GLY 85 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2kup s ILE 86 N -2.00 3.16 -0.08 -0.61 1.01 -1.26 -2.02 121.20 119.40 2kup s ILE 86 Ca 0.00 -0.65 0.01 0.00 0.00 0.00 0.00 60.65 60.01 2kup s ILE 86 Cb 0.00 -2.30 0.02 0.00 0.01 0.00 0.00 42.46 40.19 2kup s ILE 86 CO 0.00 0.55 -0.09 -0.36 0.00 0.00 0.00 174.94 175.04 2kup s PHE 87 N -0.09 1.32 0.01 3.97 0.08 -1.03 -5.01 117.98 117.22 2kup s PHE 87 Ca -0.01 -0.54 0.08 0.00 0.12 0.00 0.00 56.93 56.57 2kup s PHE 87 Cb -0.14 -1.05 -0.02 0.00 -0.57 0.00 0.00 43.02 41.24 2kup s PHE 87 CO 0.03 -0.35 -0.24 0.00 -0.10 0.00 0.00 175.22 174.56 2kup s ALA 88 N 1.15 2.01 -0.04 5.36 0.00 -1.26 -2.78 121.76 126.20 2kup s ALA 88 Ca -0.06 -1.09 -0.01 0.00 0.00 0.00 0.00 51.96 50.80 2kup s ALA 88 Cb -0.14 -0.47 0.03 0.00 0.00 0.00 0.00 23.12 22.54 2kup s ALA 88 CO -0.02 0.48 0.06 -0.06 0.00 0.00 0.00 175.76 176.23 2kup s PHE 89 N -0.65 -0.01 0.22 0.00 0.40 0.37 -1.09 117.98 117.21 2kup s PHE 89 Ca 0.10 0.25 -0.30 0.00 -0.60 0.00 0.00 56.93 56.37 2kup s PHE 89 Cb -0.09 -0.25 -0.10 0.00 0.51 0.00 0.00 43.02 43.09 2kup s PHE 89 CO 0.00 -0.13 1.46 0.15 0.70 0.00 0.00 175.22 177.40 2kup s LYS 90 N 1.34 4.27 -0.28 0.44 1.02 0.05 -1.09 119.74 125.49 2kup s LYS 90 Ca -0.06 2.29 -0.18 0.00 0.02 0.00 0.00 55.97 58.03 2kup s LYS 90 Cb -0.13 -3.13 0.09 0.00 -0.52 0.00 0.00 37.83 34.14 2kup s LYS 90 CO -0.04 -0.45 0.75 0.00 -0.92 0.00 0.00 175.35 174.68 2kup h SER 92 N 6.35 0.00 -0.31 0.00 0.02 -1.82 -3.31 113.55 114.47 2kup h SER 92 Ca -0.29 0.00 -0.25 0.00 -0.84 0.00 0.00 61.79 60.41 2kup h SER 92 Cb 1.21 0.00 -0.35 0.00 0.14 0.00 0.00 62.40 63.40 2kup h SER 92 CO 0.14 0.00 -0.96 0.54 -1.14 0.00 0.00 176.83 175.41 2kup n ARG 93 N -2.39 1.57 -0.36 3.45 1.74 -1.26 -4.93 116.66 114.49 2kup n ARG 93 Ca 0.01 -3.18 0.05 0.00 -0.77 0.00 0.00 57.85 53.97 2kup n ARG 93 Cb 0.22 -1.28 0.21 0.00 -1.02 0.00 0.00 32.46 30.59 2kup n ARG 93 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2kup h ALA 94 N 1.86 1.43 -0.35 7.54 0.00 -1.83 -1.27 119.26 126.64 2kup h ALA 94 Ca -0.05 0.01 -0.16 0.00 0.00 0.00 0.00 54.91 54.70 2kup h ALA 94 Cb 1.46 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 2kup h ALA 94 CO 0.24 0.28 -0.42 1.49 0.00 0.00 0.00 179.25 180.84 2kup h GLU 95 N 1.03 0.89 -0.88 0.00 4.81 -1.90 -1.75 114.58 116.79 2kup h GLU 95 Ca 0.46 -0.49 -0.02 0.00 -0.13 0.00 0.00 59.36 59.19 2kup h GLU 95 Cb 0.37 0.03 -0.04 0.00 0.63 0.00 0.00 28.75 29.73 2kup h GLU 95 CO -0.23 1.13 0.47 0.93 -0.73 0.00 0.00 179.01 180.58 2kup h GLU 96 N 0.72 1.23 -0.17 1.92 3.07 -1.85 0.51 114.58 120.00 2kup h GLU 96 Ca 0.05 -0.15 -0.01 0.00 -0.50 0.00 0.00 59.36 58.75 2kup h GLU 96 Cb 1.01 -0.24 -0.01 0.00 -0.84 0.00 0.00 28.75 28.68 2kup h GLU 96 CO 0.10 0.90 0.09 0.82 -1.40 0.00 0.00 179.01 179.52 2kup h ILE 97 N 1.23 1.12 -0.77 3.13 2.04 -1.15 -0.43 117.51 122.69 2kup h ILE 97 Ca 0.31 -0.35 0.05 0.00 1.00 0.00 0.00 64.86 65.87 2kup h ILE 97 Cb 0.04 1.04 -0.05 0.00 -0.74 0.00 0.00 36.82 37.11 2kup h ILE 97 CO -0.05 0.12 0.51 0.15 0.00 0.00 0.00 178.15 178.87 2kup h PHE 98 N 0.16 0.87 0.00 1.37 3.57 -0.83 0.45 116.94 122.53 2kup h PHE 98 Ca 0.06 0.02 -0.18 0.00 3.53 0.00 0.00 57.97 61.40 2kup h PHE 98 Cb 0.11 -0.29 -0.03 0.00 2.79 0.00 0.00 35.95 38.53 2kup h PHE 98 CO -0.03 0.48 -0.85 -0.91 -2.23 0.00 0.00 178.31 174.77 2kup h ASN 99 N 0.87 0.00 0.22 0.41 2.35 -0.77 -3.27 115.58 115.39 2kup h ASN 99 Ca 0.32 0.00 -0.30 0.00 -0.55 0.00 0.00 56.30 55.77 2kup h ASN 99 Cb 0.16 0.00 0.03 0.00 0.05 0.00 0.00 38.32 38.57 2kup h ASN 99 CO -0.10 0.85 -1.33 0.25 -1.65 0.00 0.00 177.43 175.44 2kup h LEU 100 N 0.00 0.73 -0.23 1.61 6.46 -0.62 -3.34 115.31 119.93 2kup h LEU 100 Ca -0.01 -0.93 0.05 0.00 -0.12 0.00 0.00 57.88 56.88 2kup h LEU 100 Cb 1.63 -0.24 -0.07 0.00 -0.73 0.00 0.00 40.66 41.25 2kup h LEU 100 CO 0.11 1.64 -0.40 -0.07 -0.62 0.00 0.00 178.44 179.10 2kup h LEU 101 N -0.00 -1.28 -2.62 2.25 3.38 -1.04 -1.91 115.31 114.10 2kup h LEU 101 Ca -0.24 0.18 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 2kup h LEU 101 Cb 2.02 0.54 -0.00 0.00 0.09 0.00 0.00 40.66 43.31 2kup h LEU 101 CO 0.24 -0.39 -0.01 0.06 0.09 0.00 0.00 178.44 178.42 2kup h GLN 102 N -0.41 0.00 0.00 1.13 3.07 -1.71 0.71 115.11 117.89 2kup h GLN 102 Ca 0.10 0.00 -0.10 0.00 0.09 0.00 0.00 58.65 58.75 2kup h GLN 102 Cb 0.60 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.14 2kup h GLN 102 CO -0.45 0.01 -0.46 0.22 0.09 0.00 0.00 178.83 178.25 2kup h ASP 103 N 0.00 0.00 0.03 0.06 3.58 -1.46 -3.08 116.42 115.55 2kup h ASP 103 Ca -0.00 0.00 -0.39 0.00 0.42 0.00 0.00 57.03 57.06 2kup h ASP 103 Cb 0.08 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.08 2kup h ASP 103 CO 0.00 0.46 -2.32 0.18 -2.88 0.00 0.00 179.24 174.68 2kup n LEU 104 N -3.58 2.71 0.23 2.28 4.77 -0.46 -4.47 117.00 118.48 2kup n LEU 104 Ca -0.00 0.03 0.06 0.00 -0.03 0.00 0.00 56.01 56.07 2kup n LEU 104 Cb 0.56 -0.95 0.53 0.00 -2.33 0.00 0.00 43.42 41.23 2kup n LEU 104 CO 0.38 0.84 0.88 0.24 -1.33 0.00 0.00 177.39 178.41 2kup h MET 105 N -0.17 0.00 0.00 3.23 2.86 -1.03 -2.00 114.93 117.82 2kup h MET 105 Ca -0.55 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.09 2kup h MET 105 Cb 1.86 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.52 2kup h MET 105 CO -0.10 0.21 0.00 -0.56 1.06 0.00 0.00 176.91 177.52 2kup h GLN 106 N 0.00 0.00 -0.02 1.72 -0.00 -1.76 -2.89 115.11 112.16 2kup h GLN 106 Ca -0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 58.65 58.58 2kup h GLN 106 Cb 0.39 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 27.86 2kup h GLN 106 CO 0.03 0.00 -0.33 0.00 -0.00 0.00 0.00 178.83 178.53 2kup n ASN 108 N -4.14 -3.05 -4.68 0.00 3.02 -1.09 -4.84 115.26 100.48 2kup n ASN 108 Ca -0.02 -0.86 -0.46 0.00 -0.03 0.00 0.00 54.58 53.21 2kup n ASN 108 Cb 0.37 -3.62 -0.04 0.00 -0.61 0.00 0.00 39.78 35.88 2kup n ASN 108 CO 0.00 0.00 0.00 -1.54 -2.62 0.00 0.00 177.26 173.10 2kup n SER 109 N -2.88 3.33 -0.11 6.41 3.41 -1.26 -4.95 113.62 117.56 2kup n SER 109 Ca -0.09 1.05 -0.23 0.00 -0.26 0.00 0.00 58.87 59.34 2kup n SER 109 Cb 0.58 -1.44 -0.08 0.00 -0.26 0.00 0.00 64.21 63.01 2kup n SER 109 CO 0.00 0.00 0.00 -0.38 -0.16 0.00 0.00 175.04 174.50 2kup n ILE 110 N 3.93 1.36 0.44 -1.33 -0.00 -1.26 -4.62 119.36 117.89 2kup n ILE 110 Ca 0.18 -0.25 0.08 0.00 -0.00 0.00 0.00 62.75 62.75 2kup n ILE 110 Cb 0.30 -1.91 0.33 0.00 -0.00 0.00 0.00 39.64 38.36 2kup n ILE 110 CO 0.00 0.00 0.00 0.59 -0.00 0.00 0.00 176.55 177.14 2kup n ASN 111 N -4.14 0.13 0.08 4.38 3.02 -1.26 -1.53 115.26 115.94 2kup n ASN 111 Ca -0.42 0.53 0.12 0.00 -0.03 0.00 0.00 54.58 54.78 2kup n ASN 111 Cb 0.77 -0.56 0.45 0.00 -0.61 0.00 0.00 39.78 39.84 2kup n ASN 111 CO 0.00 0.00 0.00 0.55 -2.62 0.00 0.00 177.26 175.19 2kup n VAL 112 N -1.65 0.65 -1.48 2.41 3.14 -1.26 -4.87 118.33 115.27 2kup n VAL 112 Ca 0.03 0.03 -0.29 0.00 -2.96 0.00 0.00 64.34 61.15 2kup n VAL 112 Cb 0.17 -0.85 0.13 0.00 -1.06 0.00 0.00 33.84 32.23 2kup n VAL 112 CO 0.00 0.00 0.00 -0.04 -6.46 0.00 0.00 176.83 170.33 2kup s MET 113 N -3.15 1.28 1.16 1.45 -1.94 -0.58 -5.09 119.30 112.43 2kup s MET 113 Ca 0.08 0.42 -0.18 0.00 -1.71 0.00 0.00 55.69 54.31 2kup s MET 113 Cb 0.12 -1.84 0.27 0.00 2.01 0.00 0.00 34.83 35.38 2kup s MET 113 CO 0.46 -2.13 1.11 -1.83 -0.01 0.00 0.00 175.02 172.62 2kup s GLU 114 N -5.19 -0.88 0.30 2.03 4.04 -1.26 -4.97 118.70 112.77 2kup s GLU 114 Ca 0.63 0.01 -0.28 0.00 0.04 0.00 0.00 54.97 55.38 2kup s GLU 114 Cb -0.15 -1.63 -0.14 0.00 0.02 0.00 0.00 34.13 32.23 2kup s GLU 114 CO 0.54 -3.50 1.08 0.39 -1.84 0.00 0.00 175.26 171.93 2kup n GLU 115 N -4.63 1.53 -2.08 -4.83 -0.58 -1.26 -4.92 120.64 103.88 2kup n GLU 115 Ca 0.12 0.54 -0.35 0.00 -0.42 0.00 0.00 57.16 57.05 2kup n GLU 115 Cb 0.59 -1.96 0.02 0.00 -0.57 0.00 0.00 31.44 29.52 2kup n GLU 115 CO 0.00 0.00 0.00 -1.25 -0.48 0.00 0.00 177.13 175.40 2kup s PRO 116 N -1.62 3.12 -0.03 3.49 0.04 -1.26 -5.06 135.00 133.68 2kup s PRO 116 Ca 0.58 1.63 0.00 0.00 0.04 0.00 0.00 61.00 63.25 2kup s PRO 116 Cb -0.67 -1.97 0.03 0.00 0.04 0.00 0.00 34.50 31.93 2kup s PRO 116 CO 0.60 -1.04 0.01 0.08 0.04 0.00 0.00 177.00 176.69 2kup s VAL 117 N -1.83 0.13 0.04 -0.36 1.01 -1.26 -5.14 120.40 112.99 2kup s VAL 117 Ca 0.73 0.13 -0.30 0.00 0.00 0.00 0.00 61.98 62.54 2kup s VAL 117 Cb -0.25 -0.25 -0.05 0.00 0.00 0.00 0.00 36.38 35.84 2kup s VAL 117 CO 0.32 0.14 1.10 -0.63 0.00 0.00 0.00 175.10 176.03 2kup s ILE 118 N 1.16 4.38 0.24 2.22 1.09 -1.26 -5.07 121.20 123.97 2kup s ILE 118 Ca -0.08 1.73 0.10 0.00 -1.10 0.00 0.00 60.65 61.30 2kup s ILE 118 Cb -0.13 -4.11 -0.04 0.00 -1.06 0.00 0.00 42.46 37.11 2kup s ILE 118 CO -0.02 0.15 -0.09 0.27 -0.10 0.00 0.00 174.94 175.15 2kup s ILE 119 N 0.95 3.09 0.18 2.92 -5.25 -1.26 -5.11 121.20 116.71 2kup s ILE 119 Ca 0.55 -1.96 -0.31 0.00 -0.99 0.00 0.00 60.65 57.94 2kup s ILE 119 Cb -0.26 -2.60 -0.10 0.00 2.95 0.00 0.00 42.46 42.45 2kup s ILE 119 CO 0.29 -0.29 1.54 0.28 -1.79 0.00 0.00 174.94 174.97 2kup s THR 120 N -2.15 2.64 0.10 8.37 -1.32 -1.26 -4.99 115.64 117.03 2kup s THR 120 Ca 0.29 0.48 -0.27 0.00 -1.21 0.00 0.00 61.69 60.98 2kup s THR 120 Cb -0.07 -3.30 -0.06 0.00 -1.51 0.00 0.00 72.50 67.55 2kup s THR 120 CO 0.17 0.04 0.83 -0.60 -2.21 0.00 0.00 174.62 172.85 2kup s ARG 121 N 0.83 4.59 0.40 7.08 3.52 -1.26 -5.08 118.95 129.02 2kup s ARG 121 Ca 0.68 1.21 0.07 0.00 -0.13 0.00 0.00 55.73 57.56 2kup s ARG 121 Cb -0.43 -3.34 -0.08 0.00 -1.56 0.00 0.00 34.95 29.54 2kup s ARG 121 CO 0.34 0.33 0.00 -0.80 -0.81 0.00 0.00 175.30 174.36 2kup s ASN 122 N -0.32 3.79 0.66 -2.12 0.01 -1.26 -5.14 114.94 110.56 2kup s ASN 122 Ca 0.40 -1.35 -0.17 0.00 -0.71 0.00 0.00 52.86 51.03 2kup s ASN 122 Cb -0.22 -0.38 -0.00 0.00 0.41 0.00 0.00 41.25 41.06 2kup s ASN 122 CO 0.26 -0.44 1.23 -0.94 -1.51 0.00 0.00 177.10 175.71 2kup s SER 123 N -3.69 4.65 -0.02 -1.22 1.04 -1.26 -5.06 113.70 108.14 2kup s SER 123 Ca 0.35 2.44 -0.14 0.00 0.48 0.00 0.00 55.95 59.08 2kup s SER 123 Cb 0.09 -2.60 0.02 0.00 0.10 0.00 0.00 66.02 63.63 2kup s SER 123 CO 0.18 -1.96 0.30 -1.38 0.98 0.00 0.00 173.24 171.35 2kup s HIS 124 N -1.68 -0.17 0.93 5.02 -3.43 -1.26 -5.18 115.29 109.51 2kup s HIS 124 Ca 0.78 0.26 -0.13 0.00 -0.80 0.00 0.00 55.06 55.16 2kup s HIS 124 Cb -0.32 0.09 0.15 0.00 -1.43 0.00 0.00 32.58 31.06 2kup s HIS 124 CO 0.40 -0.37 1.17 -1.25 -2.00 0.00 0.00 174.74 172.68 2kup s PRO 125 N -1.26 1.01 -0.01 -0.38 0.04 -1.26 -5.11 135.00 128.02 2kup s PRO 125 Ca -0.13 0.14 -0.14 0.00 0.04 0.00 0.00 61.00 60.91 2kup s PRO 125 Cb -0.05 -1.84 0.02 0.00 0.04 0.00 0.00 34.50 32.67 2kup s PRO 125 CO 0.04 -2.26 0.29 0.00 0.04 0.00 0.00 177.00 175.11 2kup s ALA 126 N -3.38 -0.73 0.38 8.56 0.00 -1.26 -5.17 121.76 120.16 2kup s ALA 126 Ca 0.65 0.28 -0.20 0.00 0.00 0.00 0.00 51.96 52.69 2kup s ALA 126 Cb -0.12 0.07 -0.10 0.00 0.00 0.00 0.00 23.12 22.96 2kup s ALA 126 CO 0.53 -0.25 0.89 -1.21 0.00 0.00 0.00 175.76 175.72 2kup s GLU 127 N -1.30 4.23 0.44 0.00 0.41 -1.26 -5.10 118.70 116.12 2kup s GLU 127 Ca -0.13 1.04 -0.03 0.00 -0.41 0.00 0.00 54.97 55.44 2kup s GLU 127 Cb -0.05 -2.35 0.09 0.00 -1.78 0.00 0.00 34.13 30.04 2kup s GLU 127 CO 0.04 0.07 0.60 1.47 -0.49 0.00 0.00 175.26 176.95 2kup n LEU 128 N -0.35 0.00 -3.85 1.80 -0.00 -1.26 -5.15 117.00 108.19 2kup n LEU 128 Ca 0.05 -1.02 -0.10 0.00 -0.00 0.00 0.00 56.01 54.94 2kup n LEU 128 Cb 0.53 -0.42 -0.08 0.00 -0.00 0.00 0.00 43.42 43.45 2kup n LEU 128 CO 0.39 -0.85 -0.10 1.51 -0.00 0.00 0.00 177.39 178.34 2kup s ASP 129 N -3.34 0.05 0.05 1.45 -4.77 -1.26 -5.18 116.67 103.66 2kup s ASP 129 Ca 0.37 -0.42 -0.01 0.00 -3.30 0.00 0.00 52.55 49.20 2kup s ASP 129 Cb -0.02 0.30 -0.04 0.00 -1.09 0.00 0.00 42.92 42.07 2kup s ASP 129 CO 0.25 -0.58 0.21 -1.48 0.70 0.00 0.00 175.17 174.27 2kup s LEU 130 N -2.22 4.36 0.46 2.11 0.05 -1.26 -5.11 118.68 117.07 2kup s LEU 130 Ca -0.03 0.31 -0.18 0.00 0.05 0.00 0.00 54.13 54.27 2kup s LEU 130 Cb -0.00 -2.89 -0.09 0.00 -2.05 0.00 0.00 46.19 41.16 2kup s LEU 130 CO -0.05 0.19 0.94 -2.16 -0.55 0.00 0.00 176.35 174.72 2kup s PRO 131 N -2.37 4.08 0.75 1.48 0.04 -1.26 -5.08 135.00 132.65 2kup s PRO 131 Ca 0.33 0.99 -0.11 0.00 0.04 0.00 0.00 61.00 62.25 2kup s PRO 131 Cb -0.13 -2.19 0.04 0.00 0.04 0.00 0.00 34.50 32.27 2kup s PRO 131 CO 0.25 -0.11 1.08 -0.98 0.04 0.00 0.00 177.00 177.28 2kup s ARG 132 N -3.56 2.45 0.16 4.56 3.03 -1.26 -5.10 118.95 119.22 2kup s ARG 132 Ca 0.60 0.76 0.05 0.00 2.03 0.00 0.00 55.73 59.16 2kup s ARG 132 Cb -0.10 -1.95 -0.04 0.00 -1.03 0.00 0.00 34.95 31.84 2kup s ARG 132 CO 0.22 -1.39 0.11 0.00 -1.13 0.00 0.00 175.30 173.11 2kup s ALA 133 N -3.12 3.53 0.93 7.88 0.00 -1.26 -5.14 121.76 124.58 2kup s ALA 133 Ca 0.60 -1.21 -0.12 0.00 0.00 0.00 0.00 51.96 51.23 2kup s ALA 133 Cb -0.14 -1.33 0.15 0.00 0.00 0.00 0.00 23.12 21.79 2kup s ALA 133 CO 0.54 0.53 1.10 -1.25 0.00 0.00 0.00 175.76 176.69 2kup s PRO 134 N -3.00 1.02 -0.06 0.00 0.04 -1.26 -5.09 135.00 126.65 2kup s PRO 134 Ca 0.30 0.58 0.02 0.00 0.04 0.00 0.00 61.00 61.95 2kup s PRO 134 Cb -0.10 -1.80 0.01 0.00 0.04 0.00 0.00 34.50 32.65 2kup s PRO 134 CO 0.23 -2.35 -0.11 -1.14 0.04 0.00 0.00 177.00 173.67 2kup s GLN 135 N -5.04 1.55 0.72 4.56 2.00 -1.26 -5.16 119.66 117.04 2kup s GLN 135 Ca 0.64 -0.38 -0.11 0.00 -2.00 0.00 0.00 55.36 53.50 2kup s GLN 135 Cb -0.17 -1.31 0.02 0.00 0.80 0.00 0.00 33.01 32.35 2kup s GLN 135 CO 0.56 0.04 1.07 -1.25 -0.50 0.00 0.00 175.29 175.21 2kup s PRO 136 N 0.61 2.77 1.03 1.67 0.04 -1.26 -5.07 135.00 134.79 2kup s PRO 136 Ca -0.13 0.75 -0.13 0.00 0.04 0.00 0.00 61.00 61.53 2kup s PRO 136 Cb -0.15 -1.99 0.20 0.00 0.04 0.00 0.00 34.50 32.61 2kup s PRO 136 CO 0.03 -1.17 1.09 -1.25 0.04 0.00 0.00 177.00 175.75 2kup s PRO 137 N -5.15 0.19 -0.04 0.56 0.04 -1.26 -5.09 135.00 124.26 2kup s PRO 137 Ca 0.58 0.44 -0.01 0.00 0.04 0.00 0.00 61.00 62.05 2kup s PRO 137 Cb -0.13 -1.72 0.03 0.00 0.04 0.00 0.00 34.50 32.72 2kup s PRO 137 CO 0.54 -2.87 0.07 1.21 0.04 0.00 0.00 177.00 175.99 2kup s ASN 138 N -3.49 -0.02 0.89 6.66 3.84 -1.26 -5.17 114.94 116.40 2kup s ASN 138 Ca 0.66 0.14 -0.14 0.00 0.21 0.00 0.00 52.86 53.74 2kup s ASN 138 Cb -0.18 0.05 0.15 0.00 -0.55 0.00 0.00 41.25 40.73 2kup s ASN 138 CO 0.58 -0.11 1.25 0.00 -2.79 0.00 0.00 177.10 176.02 2kup s ALA 139 N 0.89 2.48 -0.10 1.71 0.00 -1.26 -5.13 121.76 120.36 2kup s ALA 139 Ca -0.07 -1.06 -0.12 0.00 0.00 0.00 0.00 51.96 50.71 2kup s ALA 139 Cb -0.10 -2.78 0.03 0.00 0.00 0.00 0.00 23.12 20.27 2kup s ALA 139 CO -0.03 -2.11 0.31 -1.17 0.00 0.00 0.00 175.76 172.76 2kup s LEU 140 N -5.73 0.82 0.00 0.00 2.96 -1.26 -5.18 118.68 110.28 2kup s LEU 140 Ca 0.69 0.52 -0.03 0.00 -0.22 0.00 0.00 54.13 55.10 2kup s LEU 140 Cb -0.06 1.11 0.05 0.00 0.50 0.00 0.00 46.19 47.78 2kup s LEU 140 CO 0.51 -0.17 0.27 0.61 -1.32 0.00 0.00 176.35 176.25 2kup n GLY 141 N 2.59 -0.79 3.42 7.98 0.00 -1.26 -5.14 105.19 111.99 2kup n GLY 141 Ca -0.15 -1.74 -0.11 0.00 0.00 0.00 0.00 46.02 44.02 2kup n GLY 141 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 2kup s TYR 142 N -1.38 -0.39 0.30 1.61 5.04 -1.26 -5.20 117.35 116.07 2kup s TYR 142 Ca 0.16 0.13 -0.15 0.00 -2.44 0.00 0.00 57.07 54.77 2kup s TYR 142 Cb -0.01 0.47 0.02 0.00 0.35 0.00 0.00 41.96 42.79 2kup s TYR 142 CO 0.11 -0.84 0.64 -0.08 -1.34 0.00 0.00 175.55 174.04 2kup s THR 143 N -3.78 0.00 -0.04 4.34 -1.32 -1.26 -5.20 115.64 108.38 2kup s THR 143 Ca 0.03 -1.19 -0.29 0.00 -1.21 0.00 0.00 61.69 59.03 2kup s THR 143 Cb -0.00 -2.34 0.09 0.00 -1.51 0.00 0.00 72.50 68.74 2kup s THR 143 CO -0.11 0.00 0.81 0.54 -2.21 0.00 0.00 174.62 173.65 2kup s VAL 144 N -3.48 0.00 0.30 5.08 0.11 -1.26 -5.20 120.40 115.95 2kup s VAL 144 Ca 0.18 0.00 -0.15 0.00 -2.93 0.00 0.00 61.98 59.08 2kup s VAL 144 Cb -0.04 -1.00 0.02 0.00 -1.53 0.00 0.00 36.38 33.83 2kup s VAL 144 CO 0.10 0.00 0.62 -0.55 -3.33 0.00 0.00 175.10 171.94 2kup s SER 145 N -1.75 0.01 0.00 3.54 0.15 -1.26 -5.40 113.70 108.99 2kup s SER 145 Ca -0.02 -0.95 0.00 0.00 0.70 0.00 0.00 55.95 55.68 2kup s SER 145 Cb -0.01 0.70 0.00 0.00 -1.71 0.00 0.00 66.02 65.00 2kup s SER 145 CO -0.01 -1.35 0.00 -0.24 1.20 0.00 0.00 173.24 172.84