#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 -0.65 0.01 1.61 0.15 -1.26 -5.19 113.70 108.38 2kup s SER 2 Ca 0.00 1.22 -0.28 0.00 0.70 0.00 0.00 55.95 57.58 2kup s SER 2 Cb 0.00 1.24 0.10 0.00 -1.71 0.00 0.00 66.02 65.65 2kup s SER 2 CO 0.00 -0.21 0.91 -0.55 1.20 0.00 0.00 173.24 174.59 2kup s SER 3 N 0.45 -0.33 0.00 5.45 0.15 -1.26 -5.19 113.70 112.98 2kup s SER 3 Ca 0.00 -0.06 0.00 0.00 0.70 0.00 0.00 55.95 56.59 2kup s SER 3 Cb -0.05 0.39 0.00 0.00 -1.71 0.00 0.00 66.02 64.65 2kup s SER 3 CO -0.04 -0.65 0.00 0.61 1.20 0.00 0.00 173.24 174.36 2kup n GLY 4 N -0.28 4.45 3.45 9.45 0.00 -1.26 -5.20 105.19 115.80 2kup n GLY 4 Ca -0.08 -0.68 -0.10 0.00 0.00 0.00 0.00 46.02 45.16 2kup n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kup s SER 5 N 0.00 -0.32 -1.41 1.61 0.01 -1.26 -5.09 113.70 107.24 2kup s SER 5 Ca 0.00 -0.34 -0.13 0.00 1.31 0.00 0.00 55.95 56.79 2kup s SER 5 Cb 0.00 0.56 0.07 0.00 0.21 0.00 0.00 66.02 66.86 2kup s SER 5 CO 0.00 -0.99 2.11 -0.24 0.41 0.00 0.00 173.24 174.53 2kup n SER 6 N -0.32 4.21 -4.50 2.44 2.88 -1.26 -4.94 113.62 112.13 2kup n SER 6 Ca -0.13 -2.90 -0.42 0.00 -1.33 0.00 0.00 58.87 54.09 2kup n SER 6 Cb 0.63 -1.63 -0.03 0.00 -0.75 0.00 0.00 64.21 62.43 2kup n SER 6 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2kup s GLY 7 N 2.85 1.15 -0.08 0.46 0.00 -1.26 -4.99 107.32 105.45 2kup s GLY 7 Ca 0.46 -1.65 -0.05 0.00 0.00 0.00 0.00 44.72 43.48 2kup s GLY 7 CO -0.06 2.35 0.19 1.08 0.00 0.00 0.00 173.10 176.66 2kup s LEU 8 N 4.83 0.98 -0.04 0.66 1.43 -1.26 -5.17 118.68 120.12 2kup s LEU 8 Ca 0.29 0.39 -0.30 0.00 -1.03 0.00 0.00 54.13 53.47 2kup s LEU 8 Cb -0.12 0.59 0.11 0.00 0.03 0.00 0.00 46.19 46.80 2kup s LEU 8 CO 0.12 -0.10 1.01 0.54 0.23 0.00 0.00 176.35 178.14 2kup s ASN 9 N 0.59 -0.26 -0.14 2.29 2.20 -1.26 -5.20 114.94 113.15 2kup s ASN 9 Ca -0.04 -0.05 -0.29 0.00 -0.94 0.00 0.00 52.86 51.54 2kup s ASN 9 Cb -0.06 0.32 0.08 0.00 -2.00 0.00 0.00 41.25 39.59 2kup s ASN 9 CO -0.03 -0.53 0.74 -0.60 -2.94 0.00 0.00 177.10 173.74 2kup s ARG 10 N -2.91 0.92 0.00 3.55 3.52 -1.26 -5.06 118.95 117.71 2kup s ARG 10 Ca 0.07 0.50 0.31 0.00 -0.13 0.00 0.00 55.73 56.48 2kup s ARG 10 Cb -0.01 0.44 1.61 0.00 -1.56 0.00 0.00 34.95 35.44 2kup s ARG 10 CO -0.06 -0.23 2.06 -0.25 -0.81 0.00 0.00 175.30 176.01 2kup n ASP 11 N 1.53 0.51 -3.55 -2.12 8.00 -1.26 -4.87 116.55 114.79 2kup n ASP 11 Ca -0.16 -1.17 -0.13 0.00 0.71 0.00 0.00 54.79 54.04 2kup n ASP 11 Cb 0.56 -0.00 -0.04 0.00 -0.02 0.00 0.00 41.12 41.62 2kup n ASP 11 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 2kup s SER 12 N -2.00 -0.43 -0.15 -2.24 1.04 -1.26 -5.15 113.70 103.53 2kup s SER 12 Ca 0.44 0.03 -0.29 0.00 0.48 0.00 0.00 55.95 56.61 2kup s SER 12 Cb 0.22 0.51 -0.02 0.00 0.10 0.00 0.00 66.02 66.83 2kup s SER 12 CO 0.36 -0.81 1.38 0.54 0.98 0.00 0.00 173.24 175.69 2kup s VAL 13 N -3.06 4.07 0.84 5.02 0.11 -1.26 -5.03 120.40 121.09 2kup s VAL 13 Ca -0.02 1.29 -0.13 0.00 -2.93 0.00 0.00 61.98 60.19 2kup s VAL 13 Cb -0.00 -3.85 0.11 0.00 -1.53 0.00 0.00 36.38 31.11 2kup s VAL 13 CO -0.07 -0.14 1.21 -2.16 -3.33 0.00 0.00 175.10 170.61 2kup s PRO 14 N 3.72 1.62 0.00 1.54 0.04 -1.26 -4.97 135.00 135.70 2kup s PRO 14 Ca 0.60 -0.06 0.07 0.00 0.04 0.00 0.00 61.00 61.66 2kup s PRO 14 Cb -0.25 -1.94 0.43 0.00 0.04 0.00 0.00 34.50 32.79 2kup s PRO 14 CO 0.19 -1.80 1.00 -0.25 0.04 0.00 0.00 177.00 176.19 2kup n ASP 15 N -3.41 0.00 -0.38 6.66 8.00 -1.26 -3.79 116.55 122.37 2kup n ASP 15 Ca 0.10 -1.10 0.00 0.00 0.71 0.00 0.00 54.79 54.50 2kup n ASP 15 Cb 0.61 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.71 2kup n ASP 15 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 2kup n ASN 16 N -0.67 0.00 -4.75 -2.24 0.23 -1.26 -4.79 115.26 101.79 2kup n ASN 16 Ca 0.05 -1.63 -0.38 0.00 -0.53 0.00 0.00 54.58 52.09 2kup n ASN 16 Cb 0.02 -0.13 0.05 0.00 -2.08 0.00 0.00 39.78 37.65 2kup n ASN 16 CO 0.00 0.00 0.00 -2.28 -0.93 0.00 0.00 177.26 174.05 2kup s HIS 17 N 0.00 2.23 -0.85 -2.53 2.46 -1.25 -4.94 115.29 110.41 2kup s HIS 17 Ca 0.00 1.39 0.21 0.00 0.47 0.00 0.00 55.06 57.12 2kup s HIS 17 Cb 0.00 -3.79 0.84 0.00 -0.13 0.00 0.00 32.58 29.50 2kup s HIS 17 CO 0.00 -2.94 1.64 -0.35 -2.47 0.00 0.00 174.74 170.62 2kup n PRO 18 N -1.20 0.07 0.00 2.88 -0.04 -1.26 -4.07 135.00 131.38 2kup n PRO 18 Ca 0.11 0.24 0.00 0.00 -0.04 0.00 0.00 63.50 63.81 2kup n PRO 18 Cb 0.45 -1.62 0.00 0.00 -0.04 0.00 0.00 33.50 32.30 2kup n PRO 18 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 2kup n THR 19 N -1.75 0.00 -4.04 0.52 -2.24 -1.26 -5.05 114.28 100.46 2kup n THR 19 Ca 0.04 0.00 -0.36 0.00 -2.27 0.00 0.00 64.05 61.46 2kup n THR 19 Cb 0.24 0.09 -0.07 0.00 -2.10 0.00 0.00 70.33 68.49 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 -0.98 3.28 -0.17 -0.78 3.01 -1.26 -2.92 119.74 119.93 2kup s LYS 20 Ca 0.00 -0.25 -0.03 0.00 -1.01 0.00 0.00 55.97 54.68 2kup s LYS 20 Cb 0.00 -3.04 0.05 0.00 -1.01 0.00 0.00 37.83 33.83 2kup s LYS 20 CO 0.00 0.74 0.05 -0.06 0.51 0.00 0.00 175.35 176.59 2kup s PHE 21 N -1.02 0.71 0.19 3.18 0.40 0.31 -3.79 117.98 117.95 2kup s PHE 21 Ca 0.16 -0.57 -0.30 0.00 -0.60 0.00 0.00 56.93 55.62 2kup s PHE 21 Cb -0.12 -0.88 -0.09 0.00 0.51 0.00 0.00 43.02 42.44 2kup s PHE 21 CO 0.05 -0.53 1.38 0.15 0.70 0.00 0.00 175.22 176.98 2kup s LYS 22 N 1.96 4.33 0.13 0.44 1.02 -1.26 -0.65 119.74 125.70 2kup s LYS 22 Ca 0.01 2.15 -0.04 0.00 0.02 0.00 0.00 55.97 58.11 2kup s LYS 22 Cb -0.16 -3.18 -0.03 0.00 -0.52 0.00 0.00 37.83 33.94 2kup s LYS 22 CO -0.08 -0.37 0.12 0.14 -0.92 0.00 0.00 175.35 174.25 2kup s VAL 23 N 0.38 0.11 -0.04 3.17 -7.23 0.01 -4.72 120.40 112.08 2kup s VAL 23 Ca 0.60 -1.71 -0.02 0.00 -1.81 0.00 0.00 61.98 59.04 2kup s VAL 23 Cb -0.39 -1.89 0.03 0.00 0.56 0.00 0.00 36.38 34.69 2kup s VAL 23 CO 0.37 -0.49 0.06 -0.89 -0.31 0.00 0.00 175.10 173.84 2kup s THR 24 N -4.00 -0.10 0.20 5.32 2.01 -0.92 -0.96 115.64 117.19 2kup s THR 24 Ca 0.19 0.41 -0.31 0.00 0.31 0.00 0.00 61.69 62.29 2kup s THR 24 Cb 0.06 -0.15 -0.10 0.00 0.01 0.00 0.00 72.50 72.32 2kup s THR 24 CO -0.01 0.17 1.52 0.21 -0.69 0.00 0.00 174.62 175.83 2kup s ASN 25 N 2.08 6.60 0.16 3.53 3.84 -0.11 -0.72 114.94 130.32 2kup s ASN 25 Ca 0.04 2.64 0.07 0.00 0.21 0.00 0.00 52.86 55.82 2kup s ASN 25 Cb -0.12 -2.61 -0.04 0.00 -0.55 0.00 0.00 41.25 37.93 2kup s ASN 25 CO -0.03 -0.79 -0.14 0.68 -2.79 0.00 0.00 177.10 174.03 2kup s VAL 26 N 0.71 1.51 0.00 -5.21 -7.23 -0.37 -1.52 120.40 108.29 2kup s VAL 26 Ca 0.66 -1.98 0.00 0.00 -1.81 0.00 0.00 61.98 58.85 2kup s VAL 26 Cb -0.43 -1.81 0.00 0.00 0.56 0.00 0.00 36.38 34.70 2kup s VAL 26 CO 0.36 -0.52 0.00 -0.90 -0.31 0.00 0.00 175.10 173.73 2kup n ASP 27 N 0.05 0.00 0.20 4.85 5.75 -1.06 -4.50 116.55 121.84 2kup n ASP 27 Ca -0.12 -0.71 0.06 0.00 -0.01 0.00 0.00 54.79 54.02 2kup n ASP 27 Cb 0.59 0.00 0.39 0.00 -1.03 0.00 0.00 41.12 41.07 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 0.00 1.77 -1.12 3.58 -1.99 -2.91 116.42 115.75 2kup h ASP 28 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2kup h ASP 28 Cb 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 2kup h ASP 28 CO 0.00 0.34 -0.04 -0.33 -2.88 0.00 0.00 179.24 176.33 2kup h GLU 29 N 0.00 0.00 0.00 0.28 4.39 -2.06 -3.48 114.58 113.72 2kup h GLU 29 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2kup h GLU 29 Cb 0.78 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.43 2kup h GLU 29 CO 0.04 0.00 0.00 0.41 -1.16 0.00 0.00 179.01 178.30 2kup n GLY 30 N 1.18 0.59 3.81 -3.84 0.00 -1.10 -5.09 105.19 100.75 2kup n GLY 30 Ca 0.04 -0.60 -0.33 0.00 0.00 0.00 0.00 46.02 45.13 2kup n GLY 30 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kup s VAL 31 N -2.00 4.08 -0.14 1.61 -7.23 -1.26 -4.81 120.40 110.64 2kup s VAL 31 Ca 0.00 1.25 -0.21 0.00 -1.81 0.00 0.00 61.98 61.21 2kup s VAL 31 Cb 0.00 -3.52 -0.03 0.00 0.56 0.00 0.00 36.38 33.39 2kup s VAL 31 CO 0.00 -0.32 0.63 -1.61 -0.31 0.00 0.00 175.10 173.49 2kup s GLU 32 N -3.33 4.31 -0.13 4.82 2.02 -1.26 -2.58 118.70 122.55 2kup s GLU 32 Ca 0.64 0.69 -0.07 0.00 0.02 0.00 0.00 54.97 56.24 2kup s GLU 32 Cb -0.13 -3.51 -0.06 0.00 0.10 0.00 0.00 34.13 30.53 2kup s GLU 32 CO 0.19 -0.07 -0.19 1.28 0.02 0.00 0.00 175.26 176.49 2kup n LEU 33 N 4.40 1.08 -3.69 1.80 4.77 -0.58 -5.03 117.00 119.75 2kup n LEU 33 Ca -0.02 0.18 -0.12 0.00 -0.03 0.00 0.00 56.01 56.02 2kup n LEU 33 Cb 0.51 -0.44 -0.09 0.00 -2.33 0.00 0.00 43.42 41.06 2kup n LEU 33 CO 0.45 0.20 0.17 -0.83 -1.33 0.00 0.00 177.39 176.06 2kup s GLY 34 N -5.17 -0.40 0.28 -0.72 0.00 -1.23 -5.02 107.32 95.07 2kup s GLY 34 Ca -0.19 1.57 -0.20 0.00 0.00 0.00 0.00 44.72 45.90 2kup s GLY 34 CO 0.25 1.48 0.79 -1.35 0.00 0.00 0.00 173.10 174.27 2kup s SER 35 N 0.71 7.03 0.26 1.64 1.04 -1.26 -0.94 113.70 122.18 2kup s SER 35 Ca -0.04 1.49 -0.15 0.00 0.48 0.00 0.00 55.95 57.74 2kup s SER 35 Cb -0.05 -2.45 0.00 0.00 0.10 0.00 0.00 66.02 63.62 2kup s SER 35 CO -0.05 -0.08 0.54 -0.83 0.98 0.00 0.00 173.24 173.80 2kup s GLY 36 N -1.84 0.38 -0.20 7.32 0.00 -0.13 -4.60 107.32 108.25 2kup s GLY 36 Ca 0.49 -0.73 -0.01 0.00 0.00 0.00 0.00 44.72 44.46 2kup s GLY 36 CO 0.20 -0.49 -0.13 0.14 0.00 0.00 0.00 173.10 172.82 2kup s VAL 37 N -3.98 2.65 0.04 1.40 1.01 0.38 -0.81 120.40 121.09 2kup s VAL 37 Ca 0.20 -0.74 -0.22 0.00 0.00 0.00 0.00 61.98 61.22 2kup s VAL 37 Cb -0.02 -2.16 -0.06 0.00 0.00 0.00 0.00 36.38 34.14 2kup s VAL 37 CO 0.09 0.49 0.64 -0.32 0.00 0.00 0.00 175.10 176.00 2kup s MET 38 N 1.35 4.36 -0.06 2.72 1.75 0.17 -0.90 119.30 128.69 2kup s MET 38 Ca 0.05 0.85 0.02 0.00 -1.25 0.00 0.00 55.69 55.35 2kup s MET 38 Cb -0.14 -3.32 0.02 0.00 2.84 0.00 0.00 34.83 34.23 2kup s MET 38 CO -0.08 0.43 -0.09 -2.00 -0.65 0.00 0.00 175.02 172.62 2kup s GLU 39 N -0.44 1.36 -0.29 4.11 2.12 0.37 -0.53 118.70 125.39 2kup s GLU 39 Ca 0.33 -0.29 -0.08 0.00 0.36 0.00 0.00 54.97 55.28 2kup s GLU 39 Cb -0.19 -1.19 -0.01 0.00 0.26 0.00 0.00 34.13 33.00 2kup s GLU 39 CO 0.20 -0.02 0.12 -0.51 -0.54 0.00 0.00 175.26 174.50 2kup s LEU 40 N 0.78 3.91 0.38 2.70 1.02 -1.15 -1.11 118.68 125.21 2kup s LEU 40 Ca -0.13 -0.51 0.08 0.00 0.02 0.00 0.00 54.13 53.59 2kup s LEU 40 Cb -0.15 -1.95 -0.05 0.00 0.02 0.00 0.00 46.19 44.05 2kup s LEU 40 CO 0.02 -0.16 0.11 0.42 0.02 0.00 0.00 176.35 176.76 2kup s THR 41 N 1.58 2.44 -1.76 5.49 -4.23 -1.01 -4.93 115.64 113.22 2kup s THR 41 Ca 0.04 -1.81 0.19 0.00 -1.18 0.00 0.00 61.69 58.93 2kup s THR 41 Cb -0.17 -2.94 0.45 0.00 1.34 0.00 0.00 72.50 71.19 2kup s THR 41 CO 0.05 -0.08 1.55 0.00 -0.54 0.00 0.00 174.62 175.60 2kup n GLN 42 N -1.12 0.46 -0.12 3.99 6.02 -1.26 -3.55 117.38 121.80 2kup n GLN 42 Ca -0.03 0.05 -0.26 0.00 -0.01 0.00 0.00 57.00 56.75 2kup n GLN 42 Cb 0.64 -1.50 -0.11 0.00 1.02 0.00 0.00 30.24 30.29 2kup n GLN 42 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 2kup n SER 43 N -1.12 1.94 -3.73 1.08 7.64 -1.26 -4.89 113.62 113.28 2kup n SER 43 Ca 0.12 0.32 0.02 0.00 1.01 0.00 0.00 58.87 60.34 2kup n SER 43 Cb 0.10 -0.83 0.01 0.00 -1.01 0.00 0.00 64.21 62.48 2kup n SER 43 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 2kup s GLU 44 N -2.47 0.39 0.11 1.43 -1.05 -1.23 -4.59 118.70 111.29 2kup s GLU 44 Ca -0.35 -0.24 -0.25 0.00 -0.15 0.00 0.00 54.97 53.98 2kup s GLU 44 Cb 0.12 0.11 -0.07 0.00 -0.44 0.00 0.00 34.13 33.85 2kup s GLU 44 CO 0.54 -0.18 0.76 -0.51 0.95 0.00 0.00 175.26 176.82 2kup s LEU 45 N -3.49 4.53 -0.02 1.83 1.43 -0.78 -2.39 118.68 119.79 2kup s LEU 45 Ca 0.23 1.54 0.01 0.00 -1.03 0.00 0.00 54.13 54.89 2kup s LEU 45 Cb 0.02 -3.24 0.01 0.00 0.03 0.00 0.00 46.19 43.01 2kup s LEU 45 CO -0.02 0.14 -0.05 -0.69 0.23 0.00 0.00 176.35 175.96 2kup s VAL 46 N -0.72 0.49 -0.15 -1.59 1.01 -0.27 -1.58 120.40 117.59 2kup s VAL 46 Ca 0.36 -0.17 -0.06 0.00 0.00 0.00 0.00 61.98 62.11 2kup s VAL 46 Cb -0.22 -0.47 -0.04 0.00 0.00 0.00 0.00 36.38 35.65 2kup s VAL 46 CO 0.24 0.18 0.06 -0.76 0.00 0.00 0.00 175.10 174.82 2kup s LEU 47 N 0.44 3.83 -0.14 3.92 1.43 0.37 -0.48 118.68 128.05 2kup s LEU 47 Ca -0.05 0.15 -0.01 0.00 -1.03 0.00 0.00 54.13 53.18 2kup s LEU 47 Cb -0.09 -1.94 -0.02 0.00 0.03 0.00 0.00 46.19 44.17 2kup s LEU 47 CO -0.00 0.26 -0.10 -1.00 0.23 0.00 0.00 176.35 175.73 2kup s HIS 48 N -0.13 2.88 0.26 0.29 3.76 -0.08 -1.81 115.29 120.46 2kup s HIS 48 Ca 0.07 -0.55 0.03 0.00 -0.15 0.00 0.00 55.06 54.46 2kup s HIS 48 Cb -0.12 -1.88 -0.05 0.00 1.11 0.00 0.00 32.58 31.64 2kup s HIS 48 CO 0.01 -0.16 0.03 -0.51 -0.85 0.00 0.00 174.74 173.26 2kup s LEU 49 N 0.36 2.09 0.00 0.89 1.02 -1.26 -0.47 118.68 121.31 2kup s LEU 49 Ca -0.09 -1.28 0.00 0.00 0.02 0.00 0.00 54.13 52.78 2kup s LEU 49 Cb -0.15 -0.25 0.00 0.00 0.02 0.00 0.00 46.19 45.80 2kup s LEU 49 CO 0.05 -0.57 0.20 1.57 0.02 0.00 0.00 176.35 177.62 2kup n HIS 50 N -0.49 0.00 1.13 0.29 -0.00 -1.26 -4.56 115.22 110.33 2kup n HIS 50 Ca -0.03 0.00 0.12 0.00 -0.00 0.00 0.00 57.72 57.81 2kup n HIS 50 Cb 0.65 -0.07 0.19 0.00 -0.00 0.00 0.00 29.99 30.76 2kup n HIS 50 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.34 176.88 2kup n ARG 51 N -0.72 1.10 -3.83 1.57 1.74 -1.26 -4.92 116.66 110.34 2kup n ARG 51 Ca 0.00 -0.80 -0.27 0.00 -0.77 0.00 0.00 57.85 56.01 2kup n ARG 51 Cb 0.00 -1.48 -0.03 0.00 -1.02 0.00 0.00 32.46 29.93 2kup n ARG 51 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 2kup s ARG 52 N -2.45 3.48 0.76 5.56 1.81 -1.26 -5.12 118.95 121.73 2kup s ARG 52 Ca 0.22 -0.48 -0.13 0.00 -1.72 0.00 0.00 55.73 53.62 2kup s ARG 52 Cb 0.19 -2.91 0.06 0.00 -0.45 0.00 0.00 34.95 31.84 2kup s ARG 52 CO 0.53 0.46 1.15 -1.83 -0.68 0.00 0.00 175.30 174.93 2kup s GLU 53 N -3.27 2.09 0.56 3.54 -1.05 -1.26 -4.46 118.70 114.84 2kup s GLU 53 Ca 0.36 1.52 -0.19 0.00 -0.15 0.00 0.00 54.97 56.51 2kup s GLU 53 Cb -0.11 -1.85 -0.05 0.00 -0.44 0.00 0.00 34.13 31.68 2kup s GLU 53 CO 0.29 -1.83 1.15 0.00 0.95 0.00 0.00 175.26 175.83 2kup s ALA 54 N -2.38 2.64 -0.06 -0.84 0.00 -1.26 -4.68 121.76 115.18 2kup s ALA 54 Ca 0.69 0.88 0.02 0.00 0.00 0.00 0.00 51.96 53.55 2kup s ALA 54 Cb -0.24 -3.39 0.01 0.00 0.00 0.00 0.00 23.12 19.51 2kup s ALA 54 CO 0.49 -0.91 -0.12 0.08 0.00 0.00 0.00 175.76 175.30 2kup s VAL 55 N -1.72 1.10 0.03 0.00 1.01 -0.75 -4.99 120.40 115.08 2kup s VAL 55 Ca 0.74 -0.46 0.06 0.00 0.00 0.00 0.00 61.98 62.32 2kup s VAL 55 Cb -0.26 -1.01 -0.02 0.00 0.00 0.00 0.00 36.38 35.09 2kup s VAL 55 CO 0.29 0.35 -0.18 -0.13 0.00 0.00 0.00 175.10 175.43 2kup s ARG 56 N 0.66 1.22 -0.08 2.72 0.52 -1.26 -0.48 118.95 122.24 2kup s ARG 56 Ca -0.14 -0.82 -0.03 0.00 -0.52 0.00 0.00 55.73 54.22 2kup s ARG 56 Cb -0.16 -1.27 0.04 0.00 0.52 0.00 0.00 34.95 34.08 2kup s ARG 56 CO 0.03 0.33 0.06 -1.58 0.02 0.00 0.00 175.30 174.17 2kup s TRP 57 N -0.75 0.15 0.43 -0.53 0.51 -0.61 -4.10 118.94 114.04 2kup s TRP 57 Ca 0.05 0.05 -0.25 0.00 -2.12 0.00 0.00 56.10 53.83 2kup s TRP 57 Cb -0.08 -0.57 -0.08 0.00 -0.81 0.00 0.00 33.47 31.93 2kup s TRP 57 CO 0.01 -0.30 1.33 -1.25 -0.51 0.00 0.00 176.95 176.24 2kup s PRO 58 N 2.14 3.81 0.49 4.98 0.04 -1.26 -1.87 135.00 143.33 2kup s PRO 58 Ca 0.04 2.21 0.19 0.00 0.04 0.00 0.00 61.00 63.49 2kup s PRO 58 Cb -0.13 -2.67 1.22 0.00 0.04 0.00 0.00 34.50 32.96 2kup s PRO 58 CO -0.05 -0.64 2.00 1.88 0.04 0.00 0.00 177.00 180.23 2kup h TYR 59 N 2.45 0.20 -0.68 0.56 0.05 -1.95 -2.05 116.97 115.55 2kup h TYR 59 Ca -0.50 0.01 0.08 0.00 0.05 0.00 0.00 58.73 58.36 2kup h TYR 59 Cb 1.26 -0.06 -0.06 0.00 1.01 0.00 0.00 36.73 38.87 2kup h TYR 59 CO 0.52 0.09 0.35 1.25 -1.05 0.00 0.00 178.16 179.32 2kup h LEU 60 N 0.18 0.48 0.00 3.88 6.46 -1.96 -2.70 115.31 121.66 2kup h LEU 60 Ca 0.24 0.05 0.00 0.00 -0.12 0.00 0.00 57.88 58.05 2kup h LEU 60 Cb 0.72 -0.04 0.00 0.00 -0.73 0.00 0.00 40.66 40.62 2kup h LEU 60 CO -0.04 0.29 0.00 0.00 -0.62 0.00 0.00 178.44 178.07 2kup s LEU 62 N -2.79 3.84 0.12 0.00 1.43 -1.02 -2.76 118.68 117.50 2kup s LEU 62 Ca 0.16 0.13 -0.09 0.00 -1.03 0.00 0.00 54.13 53.31 2kup s LEU 62 Cb 0.15 -3.23 -0.12 0.00 0.03 0.00 0.00 46.19 43.02 2kup s LEU 62 CO 0.38 -1.20 1.30 -0.09 0.23 0.00 0.00 176.35 176.97 2kup h ARG 63 N 9.23 0.60 -3.15 1.70 2.43 -1.64 -3.47 114.38 120.08 2kup h ARG 63 Ca -0.24 -0.57 -0.01 0.00 -0.81 0.00 0.00 59.98 58.35 2kup h ARG 63 Cb 1.07 0.14 -0.10 0.00 -0.42 0.00 0.00 29.97 30.66 2kup h ARG 63 CO 1.09 1.19 0.12 -0.98 -1.51 0.00 0.00 179.97 179.88 2kup s ARG 64 N -3.47 1.38 -0.15 0.20 1.70 -1.26 -5.01 118.95 112.34 2kup s ARG 64 Ca -0.08 -0.72 -0.15 0.00 -0.47 0.00 0.00 55.73 54.31 2kup s ARG 64 Cb 0.08 0.56 0.04 0.00 -0.57 0.00 0.00 34.95 35.06 2kup s ARG 64 CO 0.89 -0.60 0.42 1.52 -1.08 0.00 0.00 175.30 176.45 2kup s TYR 65 N -3.83 -0.45 0.37 5.89 1.13 -1.26 -1.37 117.35 117.83 2kup s TYR 65 Ca 0.06 1.08 -0.14 0.00 -1.41 0.00 0.00 57.07 56.65 2kup s TYR 65 Cb -0.02 0.16 0.04 0.00 -1.10 0.00 0.00 41.96 41.05 2kup s TYR 65 CO -0.06 -0.25 0.73 0.20 -2.51 0.00 0.00 175.55 173.66 2kup s GLY 66 N 0.07 0.50 0.16 5.49 0.00 -1.08 -5.04 107.32 107.42 2kup s GLY 66 Ca -0.01 -0.83 -0.05 0.00 0.00 0.00 0.00 44.72 43.83 2kup s GLY 66 CO 0.01 -0.40 0.18 -2.52 0.00 0.00 0.00 173.10 170.37 2kup s TYR 67 N -2.60 0.69 0.02 1.90 1.13 -1.26 -3.32 117.35 113.91 2kup s TYR 67 Ca 0.17 -1.04 -0.00 0.00 -1.41 0.00 0.00 57.07 54.79 2kup s TYR 67 Cb -0.04 -0.29 0.00 0.00 -1.10 0.00 0.00 41.96 40.53 2kup s TYR 67 CO 0.12 -0.64 0.03 -3.47 -2.51 0.00 0.00 175.55 169.09 2kup n ASP 68 N -0.18 -0.09 0.08 -0.18 -0.08 -0.54 -5.00 116.55 110.57 2kup n ASP 68 Ca -0.05 -1.10 0.11 0.00 -1.51 0.00 0.00 54.79 52.24 2kup n ASP 68 Cb 0.64 0.15 0.44 0.00 2.34 0.00 0.00 41.12 44.69 2kup n ASP 68 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 2kup n SER 69 N -1.85 0.46 0.00 1.67 2.88 -1.26 -4.08 113.62 111.45 2kup n SER 69 Ca -0.00 0.59 0.00 0.00 -1.33 0.00 0.00 58.87 58.13 2kup n SER 69 Cb 0.03 -0.70 0.00 0.00 -0.75 0.00 0.00 64.21 62.79 2kup n SER 69 CO 0.00 0.00 0.00 -0.46 -1.23 0.00 0.00 175.04 173.35 2kup n ASN 70 N -1.99 0.00 -3.89 -3.46 6.94 -1.26 -4.91 115.26 106.69 2kup n ASN 70 Ca 0.04 -1.00 -0.18 0.00 -0.02 0.00 0.00 54.58 53.42 2kup n ASN 70 Cb 0.27 0.00 -0.16 0.00 -2.36 0.00 0.00 39.78 37.53 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 1.49 0.01 -4.53 1.98 -1.26 -1.69 118.68 114.68 2kup s LEU 71 Ca 0.00 -0.09 0.07 0.00 -2.89 0.00 0.00 54.13 51.22 2kup s LEU 71 Cb 0.00 -0.33 -0.02 0.00 0.66 0.00 0.00 46.19 46.50 2kup s LEU 71 CO 0.00 -0.03 -0.20 0.12 -1.89 0.00 0.00 176.35 174.34 2kup s PHE 72 N 0.62 1.82 0.16 5.38 5.36 -0.18 -1.47 117.98 129.67 2kup s PHE 72 Ca -0.07 -0.36 -0.20 0.00 -0.96 0.00 0.00 56.93 55.34 2kup s PHE 72 Cb -0.11 -1.13 0.05 0.00 -0.34 0.00 0.00 43.02 41.49 2kup s PHE 72 CO -0.00 0.02 0.52 0.45 -1.46 0.00 0.00 175.22 174.75 2kup s SER 73 N -0.78 -0.39 -0.02 6.13 0.15 -1.21 -0.44 113.70 117.14 2kup s SER 73 Ca 0.08 -0.21 -0.16 0.00 0.70 0.00 0.00 55.95 56.36 2kup s SER 73 Cb -0.08 0.56 0.03 0.00 -1.71 0.00 0.00 66.02 64.81 2kup s SER 73 CO 0.00 -0.96 0.34 0.72 1.20 0.00 0.00 173.24 174.55 2kup s PHE 74 N -3.80 -0.23 -0.02 3.44 -0.12 -1.20 -2.63 117.98 113.43 2kup s PHE 74 Ca 0.03 0.37 -0.14 0.00 -0.05 0.00 0.00 56.93 57.14 2kup s PHE 74 Cb -0.00 0.12 -0.05 0.00 -0.63 0.00 0.00 43.02 42.45 2kup s PHE 74 CO -0.10 -0.39 0.39 -1.21 -0.05 0.00 0.00 175.22 173.85 2kup s GLU 75 N -1.22 3.90 0.01 1.99 2.02 -0.47 -3.12 118.70 121.81 2kup s GLU 75 Ca -0.13 0.36 -0.04 0.00 0.02 0.00 0.00 54.97 55.19 2kup s GLU 75 Cb -0.05 -3.23 -0.01 0.00 0.10 0.00 0.00 34.13 30.95 2kup s GLU 75 CO 0.04 0.67 0.06 -1.54 0.02 0.00 0.00 175.26 174.51 2kup s SER 76 N -0.99 0.11 0.62 -0.19 1.04 -0.80 -1.77 113.70 111.73 2kup s SER 76 Ca 0.23 -0.29 -0.00 0.00 0.48 0.00 0.00 55.95 56.37 2kup s SER 76 Cb -0.16 0.15 0.07 0.00 0.10 0.00 0.00 66.02 66.18 2kup s SER 76 CO 0.12 -0.30 0.87 -0.83 0.98 0.00 0.00 173.24 174.09 2kup s GLY 77 N -1.24 1.79 0.23 7.32 0.00 -1.11 -2.10 107.32 112.21 2kup s GLY 77 Ca -0.13 -1.42 0.19 0.00 0.00 0.00 0.00 44.72 43.36 2kup s GLY 77 CO 0.00 -1.03 1.58 -0.96 0.00 0.00 0.00 173.10 172.70 2kup n ARG 78 N -2.57 0.13 0.18 2.90 -4.01 -1.26 -3.01 116.66 109.03 2kup n ARG 78 Ca 0.10 0.51 0.14 0.00 -1.04 0.00 0.00 57.85 57.56 2kup n ARG 78 Cb 0.60 -1.83 0.50 0.00 -3.04 0.00 0.00 32.46 28.69 2kup n ARG 78 CO 0.00 0.00 0.00 0.07 -3.04 0.00 0.00 177.63 174.66 2kup h ARG 79 N 0.00 0.00 0.00 2.89 0.11 -1.94 -3.41 114.38 112.02 2kup h ARG 79 Ca 0.00 0.00 -0.40 0.00 0.10 0.00 0.00 59.98 59.68 2kup h ARG 79 Cb 0.16 0.00 0.13 0.00 1.11 0.00 0.00 29.97 31.37 2kup h ARG 79 CO 0.00 0.00 0.30 0.00 0.10 0.00 0.00 179.97 180.37 2kup h GLN 81 N 0.00 1.14 0.00 0.00 4.15 -1.90 -3.22 115.11 115.28 2kup h GLN 81 Ca -0.36 -0.08 -0.03 0.00 0.77 0.00 0.00 58.65 58.95 2kup h GLN 81 Cb 1.08 -0.25 -0.01 0.00 0.21 0.00 0.00 27.48 28.51 2kup h GLN 81 CO 0.29 0.77 -1.18 0.25 -1.93 0.00 0.00 178.83 177.02 2kup n THR 82 N -4.47 0.68 -0.63 2.39 -2.24 -1.26 -5.09 114.28 103.65 2kup n THR 82 Ca 0.09 -0.57 0.00 0.00 -2.27 0.00 0.00 64.05 61.30 2kup n THR 82 Cb 0.02 -0.38 0.00 0.00 -2.10 0.00 0.00 70.33 67.87 2kup n THR 82 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2kup n GLY 83 N 1.23 -2.72 3.76 3.38 0.00 -1.22 -4.99 105.19 104.64 2kup n GLY 83 Ca -0.02 -1.70 -0.41 0.00 0.00 0.00 0.00 46.02 43.88 2kup n GLY 83 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2kup s GLN 84 N -0.77 4.26 0.00 1.61 -2.07 -1.24 -4.63 119.66 116.82 2kup s GLN 84 Ca 0.00 2.34 0.00 0.00 -1.82 0.00 0.00 55.36 55.88 2kup s GLN 84 Cb 0.00 -3.07 0.00 0.00 -1.09 0.00 0.00 33.01 28.85 2kup s GLN 84 CO 0.00 -0.38 0.00 0.41 -1.32 0.00 0.00 175.29 174.00 2kup n GLY 85 N 1.52 -2.79 3.30 2.60 0.00 -0.89 -4.95 105.19 103.98 2kup n GLY 85 Ca 0.04 -1.32 -0.32 0.00 0.00 0.00 0.00 46.02 44.42 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 -2.10 2.34 -0.10 -0.61 1.01 -1.26 -1.90 121.20 118.58 2kup s ILE 86 Ca 0.00 -0.95 0.01 0.00 0.00 0.00 0.00 60.65 59.71 2kup s ILE 86 Cb 0.00 -1.89 0.02 0.00 0.01 0.00 0.00 42.46 40.59 2kup s ILE 86 CO 0.00 0.56 -0.11 -0.36 0.00 0.00 0.00 174.94 175.03 2kup s PHE 87 N -0.02 1.64 0.04 3.97 0.08 -1.18 -5.03 117.98 117.46 2kup s PHE 87 Ca -0.07 -0.75 0.09 0.00 0.12 0.00 0.00 56.93 56.32 2kup s PHE 87 Cb -0.15 -1.25 -0.03 0.00 -0.57 0.00 0.00 43.02 41.03 2kup s PHE 87 CO 0.05 -0.44 -0.25 0.00 -0.10 0.00 0.00 175.22 174.48 2kup s ALA 88 N 1.18 2.13 -0.03 5.36 0.00 -1.26 -3.25 121.76 125.90 2kup s ALA 88 Ca -0.04 -1.20 -0.00 0.00 0.00 0.00 0.00 51.96 50.71 2kup s ALA 88 Cb -0.14 -0.46 0.03 0.00 0.00 0.00 0.00 23.12 22.55 2kup s ALA 88 CO -0.03 0.50 0.02 -0.06 0.00 0.00 0.00 175.76 176.19 2kup s PHE 89 N -0.78 0.18 0.23 0.00 0.40 0.42 -1.23 117.98 117.20 2kup s PHE 89 Ca 0.11 0.08 -0.30 0.00 -0.60 0.00 0.00 56.93 56.21 2kup s PHE 89 Cb -0.10 -0.36 -0.09 0.00 0.51 0.00 0.00 43.02 42.99 2kup s PHE 89 CO 0.02 -0.13 1.28 0.15 0.70 0.00 0.00 175.22 177.24 2kup s LYS 90 N 1.19 4.42 -0.28 0.44 1.02 0.10 -1.01 119.74 125.62 2kup s LYS 90 Ca -0.07 2.04 -0.24 0.00 0.02 0.00 0.00 55.97 57.72 2kup s LYS 90 Cb -0.13 -3.17 0.09 0.00 -0.52 0.00 0.00 37.83 34.10 2kup s LYS 90 CO -0.02 -0.18 0.85 0.00 -0.92 0.00 0.00 175.35 175.08 2kup n SER 92 N 2.66 0.21 -1.98 0.00 2.88 -1.26 -3.98 113.62 112.13 2kup n SER 92 Ca -0.14 0.54 0.01 0.00 -1.33 0.00 0.00 58.87 57.94 2kup n SER 92 Cb 0.56 -0.58 0.05 0.00 -0.75 0.00 0.00 64.21 63.48 2kup n SER 92 CO 0.00 0.00 0.00 -2.11 -1.23 0.00 0.00 175.04 171.70 2kup n ARG 93 N -1.71 1.01 -0.33 -1.46 1.85 -1.26 -4.89 116.66 109.87 2kup n ARG 93 Ca 0.05 -2.81 0.19 0.00 -1.00 0.00 0.00 57.85 54.27 2kup n ARG 93 Cb 0.27 -0.88 0.43 0.00 -1.05 0.00 0.00 32.46 31.23 2kup n ARG 93 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 2kup h ALA 94 N 1.70 1.99 -0.38 2.89 0.00 -1.83 -1.37 119.26 122.26 2kup h ALA 94 Ca -0.14 0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.72 2kup h ALA 94 Cb 1.57 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.33 2kup h ALA 94 CO 0.16 -0.39 -0.24 1.49 0.00 0.00 0.00 179.25 180.27 2kup h GLU 95 N 0.53 0.76 -0.40 0.00 4.81 -1.91 -0.96 114.58 117.42 2kup h GLU 95 Ca 0.58 -0.32 -0.12 0.00 -0.13 0.00 0.00 59.36 59.38 2kup h GLU 95 Cb 1.24 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.58 2kup h GLU 95 CO -0.34 0.93 -0.22 0.93 -0.73 0.00 0.00 179.01 179.58 2kup h GLU 96 N 0.66 0.80 -0.31 1.92 4.39 -1.67 -0.31 114.58 120.07 2kup h GLU 96 Ca 0.09 -0.32 -0.01 0.00 0.34 0.00 0.00 59.36 59.45 2kup h GLU 96 Cb 0.75 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.35 2kup h GLU 96 CO 0.06 0.94 0.15 0.82 -1.16 0.00 0.00 179.01 179.82 2kup h ILE 97 N 0.70 1.16 -0.79 3.13 2.04 -1.27 -1.72 117.51 120.75 2kup h ILE 97 Ca 0.10 -0.45 -0.01 0.00 1.00 0.00 0.00 64.86 65.50 2kup h ILE 97 Cb 0.74 0.89 -0.04 0.00 -0.74 0.00 0.00 36.82 37.67 2kup h ILE 97 CO 0.06 0.16 0.47 0.15 0.00 0.00 0.00 178.15 178.99 2kup h PHE 98 N 0.36 1.04 0.00 1.37 3.57 -0.95 0.33 116.94 122.65 2kup h PHE 98 Ca 0.11 -0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.50 2kup h PHE 98 Cb 0.12 -0.34 -0.02 0.00 2.79 0.00 0.00 35.95 38.51 2kup h PHE 98 CO -0.02 0.69 -0.51 -0.91 -2.23 0.00 0.00 178.31 175.34 2kup h ASN 99 N 1.09 0.00 0.15 0.41 2.35 -0.92 -3.21 115.58 115.45 2kup h ASN 99 Ca 0.28 0.00 -0.31 0.00 -0.55 0.00 0.00 56.30 55.72 2kup h ASN 99 Cb -0.04 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.34 2kup h ASN 99 CO -0.05 0.51 -1.56 0.25 -1.65 0.00 0.00 177.43 174.92 2kup h LEU 100 N 0.00 0.50 -0.21 1.61 6.46 -0.84 -3.37 115.31 119.46 2kup h LEU 100 Ca -0.01 -0.90 0.06 0.00 -0.12 0.00 0.00 57.88 56.91 2kup h LEU 100 Cb 1.00 -0.16 -0.07 0.00 -0.73 0.00 0.00 40.66 40.69 2kup h LEU 100 CO 0.07 1.70 -0.30 -0.07 -0.62 0.00 0.00 178.44 179.21 2kup h LEU 101 N -0.11 -0.96 -2.69 2.25 3.38 -1.03 -1.68 115.31 114.47 2kup h LEU 101 Ca -0.32 0.15 0.00 0.00 0.09 0.00 0.00 57.88 57.81 2kup h LEU 101 Cb 1.92 0.43 -0.00 0.00 0.09 0.00 0.00 40.66 43.10 2kup h LEU 101 CO 0.12 -0.33 0.03 0.06 0.09 0.00 0.00 178.44 178.41 2kup h GLN 102 N -0.33 0.00 0.00 1.13 3.07 -1.74 0.82 115.11 118.06 2kup h GLN 102 Ca 0.12 0.00 -0.04 0.00 0.09 0.00 0.00 58.65 58.83 2kup h GLN 102 Cb 0.52 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.08 2kup h GLN 102 CO -0.40 0.00 -0.36 -0.44 0.09 0.00 0.00 178.83 177.73 2kup h ASP 103 N 0.00 0.00 0.13 0.06 3.32 -1.46 -3.22 116.42 115.24 2kup h ASP 103 Ca 0.01 0.00 -0.36 0.00 0.02 0.00 0.00 57.03 56.70 2kup h ASP 103 Cb 0.06 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.56 2kup h ASP 103 CO -0.00 0.16 -2.19 0.18 -1.72 0.00 0.00 179.24 175.67 2kup n LEU 104 N -3.06 1.69 0.16 1.55 4.77 -0.24 -3.21 117.00 118.66 2kup n LEU 104 Ca 0.02 0.09 0.15 0.00 -0.03 0.00 0.00 56.01 56.24 2kup n LEU 104 Cb 0.60 -0.37 0.72 0.00 -2.33 0.00 0.00 43.42 42.04 2kup n LEU 104 CO 0.37 0.69 1.13 0.24 -1.33 0.00 0.00 177.39 178.49 2kup h MET 105 N 0.02 0.00 -0.00 3.23 2.86 -1.05 -0.84 114.93 119.14 2kup h MET 105 Ca -0.48 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.16 2kup h MET 105 Cb 2.05 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.71 2kup h MET 105 CO 0.02 0.00 -0.76 0.00 1.06 0.00 0.00 176.91 177.22 2kup n GLN 106 N -4.26 0.15 0.06 1.72 10.64 -1.22 -4.37 117.38 120.10 2kup n GLN 106 Ca 0.02 -0.11 -0.12 0.00 -1.83 0.00 0.00 57.00 54.96 2kup n GLN 106 Cb 0.32 -1.50 -0.13 0.00 -0.86 0.00 0.00 30.24 28.07 2kup n GLN 106 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 2kup s ASN 108 N -6.78 6.38 -0.34 0.00 2.47 -0.99 -4.88 114.94 110.81 2kup s ASN 108 Ca -0.04 2.92 -0.28 0.00 0.42 0.00 0.00 52.86 55.88 2kup s ASN 108 Cb 0.08 -2.62 -0.07 0.00 -1.45 0.00 0.00 41.25 37.19 2kup s ASN 108 CO 0.84 -0.93 2.30 -1.20 -3.72 0.00 0.00 177.10 174.39 2kup n SER 109 N 2.72 2.76 -4.42 -4.21 7.64 -1.26 -4.92 113.62 111.93 2kup n SER 109 Ca 0.10 -0.01 -0.44 0.00 1.01 0.00 0.00 58.87 59.53 2kup n SER 109 Cb 0.37 -1.52 -0.03 0.00 -1.01 0.00 0.00 64.21 62.02 2kup n SER 109 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 2kup s ILE 110 N 9.53 4.85 -1.68 0.44 -1.09 -1.26 -4.48 121.20 127.51 2kup s ILE 110 Ca 1.02 -1.54 0.00 0.00 -2.23 0.00 0.00 60.65 57.90 2kup s ILE 110 Cb -0.36 -4.68 0.00 0.00 -1.58 0.00 0.00 42.46 35.84 2kup s ILE 110 CO 0.34 -1.38 0.00 0.59 -1.23 0.00 0.00 174.94 173.26 2kup n ASN 111 N 6.20 -5.29 0.02 3.58 4.13 -1.26 -4.88 115.26 117.75 2kup n ASN 111 Ca 0.16 0.39 -0.06 0.00 1.68 0.00 0.00 54.58 56.75 2kup n ASN 111 Cb 0.48 -4.18 0.13 0.00 -1.54 0.00 0.00 39.78 34.66 2kup n ASN 111 CO 0.00 0.00 0.00 0.58 0.28 0.00 0.00 177.26 178.12 2kup h VAL 112 N 0.00 1.31 -3.80 2.41 2.07 -1.98 -3.43 116.25 112.82 2kup h VAL 112 Ca -0.32 -1.59 -0.48 0.00 0.82 0.00 0.00 66.70 65.13 2kup h VAL 112 Cb 1.16 1.61 -0.02 0.00 -1.52 0.00 0.00 31.29 32.51 2kup h VAL 112 CO 0.47 0.49 0.28 -0.04 0.02 0.00 0.00 177.57 178.79 2kup s MET 113 N -4.19 4.47 0.68 1.57 -1.94 -1.26 -5.07 119.30 113.56 2kup s MET 113 Ca -0.07 1.18 -0.15 0.00 -1.71 0.00 0.00 55.69 54.95 2kup s MET 113 Cb 0.12 -2.79 0.01 0.00 2.01 0.00 0.00 34.83 34.18 2kup s MET 113 CO 0.81 0.30 1.13 -1.83 -0.01 0.00 0.00 175.02 175.42 2kup s GLU 114 N -2.08 2.61 -0.02 2.03 4.04 -1.26 -5.08 118.70 118.93 2kup s GLU 114 Ca 0.49 1.47 -0.08 0.00 0.04 0.00 0.00 54.97 56.89 2kup s GLU 114 Cb -0.18 -1.92 0.01 0.00 0.02 0.00 0.00 34.13 32.06 2kup s GLU 114 CO 0.22 -1.41 0.17 -1.83 -1.84 0.00 0.00 175.26 170.57 2kup s GLU 115 N -4.07 0.41 0.36 -4.83 -1.05 -1.26 -5.16 118.70 103.10 2kup s GLU 115 Ca 0.68 -0.16 -0.26 0.00 -0.15 0.00 0.00 54.97 55.08 2kup s GLU 115 Cb -0.22 0.18 -0.09 0.00 -0.44 0.00 0.00 34.13 33.55 2kup s GLU 115 CO 0.43 -0.09 1.13 -1.25 0.95 0.00 0.00 175.26 176.42 2kup s PRO 116 N -0.88 4.28 -0.72 -4.83 0.04 -1.26 -4.98 135.00 126.65 2kup s PRO 116 Ca -0.10 1.77 -0.26 0.00 0.04 0.00 0.00 61.00 62.46 2kup s PRO 116 Cb -0.05 -2.83 0.04 0.00 0.04 0.00 0.00 34.50 31.70 2kup s PRO 116 CO 0.01 -0.10 1.22 0.08 0.04 0.00 0.00 177.00 178.25 2kup s VAL 117 N -1.38 3.83 0.64 -0.36 1.01 -1.26 -5.01 120.40 117.88 2kup s VAL 117 Ca 0.53 0.27 -0.15 0.00 0.00 0.00 0.00 61.98 62.62 2kup s VAL 117 Cb -0.30 -4.88 -0.01 0.00 0.00 0.00 0.00 36.38 31.20 2kup s VAL 117 CO 0.38 -1.78 1.10 -0.51 0.00 0.00 0.00 175.10 174.28 2kup s ILE 118 N 5.42 3.36 0.35 2.22 1.10 -1.26 -5.04 121.20 127.36 2kup s ILE 118 Ca 0.33 0.64 -0.27 0.00 -0.51 0.00 0.00 60.65 60.84 2kup s ILE 118 Cb -0.10 -3.17 -0.09 0.00 0.15 0.00 0.00 42.46 39.25 2kup s ILE 118 CO 0.14 -0.38 1.15 0.27 -2.11 0.00 0.00 174.94 174.01 2kup s ILE 119 N -2.35 3.27 -0.20 2.00 -5.25 -1.26 -5.05 121.20 112.35 2kup s ILE 119 Ca 0.66 1.14 -0.15 0.00 -0.99 0.00 0.00 60.65 61.31 2kup s ILE 119 Cb -0.20 -3.67 0.06 0.00 2.95 0.00 0.00 42.46 41.60 2kup s ILE 119 CO 0.40 0.17 0.52 0.28 -1.79 0.00 0.00 174.94 174.52 2kup s THR 120 N -1.33 -0.01 0.28 8.37 -1.32 -1.26 -5.16 115.64 115.21 2kup s THR 120 Ca 0.52 0.03 -0.29 0.00 -1.21 0.00 0.00 61.69 60.74 2kup s THR 120 Cb -0.31 -0.74 -0.09 0.00 -1.51 0.00 0.00 72.50 69.84 2kup s THR 120 CO 0.40 0.01 0.98 -0.60 -2.21 0.00 0.00 174.62 173.20 2kup s ARG 121 N 0.84 4.69 0.06 7.08 3.52 -1.26 -5.07 118.95 128.81 2kup s ARG 121 Ca -0.05 1.53 -0.10 0.00 -0.13 0.00 0.00 55.73 56.98 2kup s ARG 121 Cb -0.05 -3.09 0.01 0.00 -1.56 0.00 0.00 34.95 30.25 2kup s ARG 121 CO -0.07 0.35 0.22 0.54 -0.81 0.00 0.00 175.30 175.53 2kup s ASN 122 N -1.24 0.02 -0.05 -2.12 2.20 -1.26 -5.09 114.94 107.40 2kup s ASN 122 Ca 0.45 -0.42 0.14 0.00 -0.94 0.00 0.00 52.86 52.09 2kup s ASN 122 Cb -0.25 0.32 0.26 0.00 -2.00 0.00 0.00 41.25 39.58 2kup s ASN 122 CO 0.32 -0.63 1.12 -1.20 -2.94 0.00 0.00 177.10 173.77 2kup n SER 123 N 0.42 0.99 -3.84 3.54 7.64 -1.26 -5.08 113.62 116.02 2kup n SER 123 Ca -0.18 -2.48 -0.11 0.00 1.01 0.00 0.00 58.87 57.11 2kup n SER 123 Cb 0.60 -0.32 -0.09 0.00 -1.01 0.00 0.00 64.21 63.39 2kup n SER 123 CO 0.00 0.00 0.00 -1.38 -3.01 0.00 0.00 175.04 170.65 2kup s HIS 124 N -0.97 0.00 0.68 1.43 -3.43 -1.26 -5.17 115.29 106.57 2kup s HIS 124 Ca 0.23 -0.09 -0.11 0.00 -0.80 0.00 0.00 55.06 54.29 2kup s HIS 124 Cb 0.24 -0.02 -0.00 0.00 -1.43 0.00 0.00 32.58 31.37 2kup s HIS 124 CO -0.07 -0.34 1.06 -1.25 -2.00 0.00 0.00 174.74 172.14 2kup s PRO 125 N -1.65 3.05 0.22 -0.38 0.04 -1.26 -5.01 135.00 130.01 2kup s PRO 125 Ca -0.12 0.95 -0.31 0.00 0.04 0.00 0.00 61.00 61.56 2kup s PRO 125 Cb -0.06 -2.00 -0.10 0.00 0.04 0.00 0.00 34.50 32.38 2kup s PRO 125 CO 0.01 -1.01 1.53 0.00 0.04 0.00 0.00 177.00 177.56 2kup s ALA 126 N -3.02 3.72 0.58 8.56 0.00 -1.26 -5.03 121.76 125.31 2kup s ALA 126 Ca 0.58 1.40 0.01 0.00 0.00 0.00 0.00 51.96 53.95 2kup s ALA 126 Cb -0.14 -3.60 0.05 0.00 0.00 0.00 0.00 23.12 19.43 2kup s ALA 126 CO 0.54 -0.81 0.82 -1.21 0.00 0.00 0.00 175.76 175.09 2kup s GLU 127 N 0.22 2.40 0.22 0.00 2.02 -1.26 -5.14 118.70 117.16 2kup s GLU 127 Ca 0.65 -0.81 -0.04 0.00 0.02 0.00 0.00 54.97 54.79 2kup s GLU 127 Cb -0.44 -2.45 -0.03 0.00 0.10 0.00 0.00 34.13 31.31 2kup s GLU 127 CO 0.39 -0.84 0.24 -0.48 0.02 0.00 0.00 175.26 174.59 2kup s LEU 128 N -4.84 0.97 -0.07 1.80 2.34 -1.26 -5.19 118.68 112.43 2kup s LEU 128 Ca 0.59 -1.30 -0.05 0.00 0.06 0.00 0.00 54.13 53.42 2kup s LEU 128 Cb -0.10 0.77 0.03 0.00 -0.56 0.00 0.00 46.19 46.33 2kup s LEU 128 CO 0.39 -0.94 0.19 -0.62 -1.06 0.00 0.00 176.35 174.31 2kup s ASP 129 N -3.14 -0.19 0.09 1.48 2.15 -1.26 -5.17 116.67 110.63 2kup s ASP 129 Ca 0.35 0.38 -0.07 0.00 0.43 0.00 0.00 52.55 53.64 2kup s ASP 129 Cb 0.05 0.34 -0.05 0.00 -0.30 0.00 0.00 42.92 42.95 2kup s ASP 129 CO 0.12 -0.10 0.36 -1.48 -0.17 0.00 0.00 175.17 173.91 2kup s LEU 130 N 0.55 4.32 0.45 -1.34 0.05 -1.26 -5.09 118.68 116.35 2kup s LEU 130 Ca -0.04 0.67 -0.22 0.00 0.05 0.00 0.00 54.13 54.59 2kup s LEU 130 Cb -0.05 -3.03 -0.08 0.00 -2.05 0.00 0.00 46.19 40.97 2kup s LEU 130 CO -0.03 0.15 1.07 -2.16 -0.55 0.00 0.00 176.35 174.83 2kup s PRO 131 N -2.14 3.93 0.01 1.48 0.04 -1.26 -5.07 135.00 131.99 2kup s PRO 131 Ca 0.35 1.51 0.01 0.00 0.04 0.00 0.00 61.00 62.91 2kup s PRO 131 Cb -0.13 -2.34 -0.01 0.00 0.04 0.00 0.00 34.50 32.06 2kup s PRO 131 CO 0.20 -0.34 -0.03 0.50 0.04 0.00 0.00 177.00 177.37 2kup s ARG 132 N -2.81 0.21 0.01 4.56 3.52 -1.26 -5.17 118.95 118.01 2kup s ARG 132 Ca 0.63 -0.22 -0.16 0.00 -0.13 0.00 0.00 55.73 55.84 2kup s ARG 132 Cb -0.21 -0.12 0.03 0.00 -1.56 0.00 0.00 34.95 33.09 2kup s ARG 132 CO 0.26 0.03 0.36 0.00 -0.81 0.00 0.00 175.30 175.14 2kup s ALA 133 N -0.40 -0.88 0.50 6.12 0.00 -1.26 -5.17 121.76 120.67 2kup s ALA 133 Ca -0.03 0.32 -0.21 0.00 0.00 0.00 0.00 51.96 52.04 2kup s ALA 133 Cb -0.03 0.19 -0.07 0.00 0.00 0.00 0.00 23.12 23.21 2kup s ALA 133 CO -0.00 -0.35 1.13 -1.25 0.00 0.00 0.00 175.76 175.29 2kup s PRO 134 N -1.86 3.57 -0.19 0.00 0.04 -1.26 -5.05 135.00 130.24 2kup s PRO 134 Ca -0.09 1.64 -0.08 0.00 0.04 0.00 0.00 61.00 62.51 2kup s PRO 134 Cb -0.03 -2.17 -0.04 0.00 0.04 0.00 0.00 34.50 32.30 2kup s PRO 134 CO 0.01 -0.68 0.07 -1.14 0.04 0.00 0.00 177.00 175.31 2kup s GLN 135 N -3.04 3.97 0.58 4.56 0.74 -1.26 -5.11 119.66 120.09 2kup s GLN 135 Ca 0.69 -0.34 -0.16 0.00 0.05 0.00 0.00 55.36 55.59 2kup s GLN 135 Cb -0.25 -3.26 -0.04 0.00 1.10 0.00 0.00 33.01 30.56 2kup s GLN 135 CO 0.29 0.22 1.04 -1.25 -0.55 0.00 0.00 175.29 175.04 2kup s PRO 136 N 0.52 3.44 0.90 1.67 0.04 -1.26 -5.06 135.00 135.25 2kup s PRO 136 Ca 0.04 1.14 -0.12 0.00 0.04 0.00 0.00 61.00 62.10 2kup s PRO 136 Cb -0.13 -2.05 0.13 0.00 0.04 0.00 0.00 34.50 32.49 2kup s PRO 136 CO 0.01 -0.71 1.11 -1.25 0.04 0.00 0.00 177.00 176.20 2kup s PRO 137 N -4.11 1.27 -0.10 0.56 0.04 -1.26 -5.08 135.00 126.31 2kup s PRO 137 Ca 0.62 0.55 0.01 0.00 0.04 0.00 0.00 61.00 62.23 2kup s PRO 137 Cb -0.15 -1.83 0.02 0.00 0.04 0.00 0.00 34.50 32.58 2kup s PRO 137 CO 0.36 -2.17 -0.11 -0.80 0.04 0.00 0.00 177.00 174.32 2kup s ASN 138 N -3.73 2.10 0.20 6.66 0.01 -1.26 -5.12 114.94 113.80 2kup s ASN 138 Ca 0.63 -0.34 -0.23 0.00 -0.71 0.00 0.00 52.86 52.22 2kup s ASN 138 Cb -0.16 -0.90 0.06 0.00 0.41 0.00 0.00 41.25 40.66 2kup s ASN 138 CO 0.55 -0.03 0.95 0.00 -1.51 0.00 0.00 177.10 177.06 2kup s ALA 139 N 1.16 -1.51 -0.16 0.60 0.00 -1.26 -5.19 121.76 115.40 2kup s ALA 139 Ca -0.05 -0.13 -0.08 0.00 0.00 0.00 0.00 51.96 51.70 2kup s ALA 139 Cb -0.14 0.69 0.06 0.00 0.00 0.00 0.00 23.12 23.73 2kup s ALA 139 CO -0.03 -1.04 0.39 -1.17 0.00 0.00 0.00 175.76 173.90 2kup s LEU 140 N -3.09 -0.10 0.32 0.00 2.96 -1.26 -5.18 118.68 112.34 2kup s LEU 140 Ca 0.15 0.85 0.05 0.00 -0.22 0.00 0.00 54.13 54.96 2kup s LEU 140 Cb -0.02 1.25 -0.02 0.00 0.50 0.00 0.00 46.19 47.90 2kup s LEU 140 CO 0.04 -0.20 0.47 -0.83 -1.32 0.00 0.00 176.35 174.52 2kup s GLY 141 N 1.55 1.44 0.06 7.98 0.00 -1.26 -5.14 107.32 111.95 2kup s GLY 141 Ca -0.08 -1.27 -0.26 0.00 0.00 0.00 0.00 44.72 43.10 2kup s GLY 141 CO -0.12 -1.21 0.70 -0.47 0.00 0.00 0.00 173.10 172.00 2kup s TYR 142 N -2.18 -0.52 0.27 1.90 5.04 -1.26 -5.20 117.35 115.40 2kup s TYR 142 Ca 0.41 0.51 -0.18 0.00 -2.44 0.00 0.00 57.07 55.37 2kup s TYR 142 Cb -0.09 0.52 0.01 0.00 0.35 0.00 0.00 41.96 42.74 2kup s TYR 142 CO 0.32 -0.70 0.64 -0.08 -1.34 0.00 0.00 175.55 174.39 2kup s THR 143 N -2.89 0.00 -0.20 4.34 -1.32 -1.26 -5.19 115.64 109.12 2kup s THR 143 Ca -0.01 -1.14 -0.27 0.00 -1.21 0.00 0.00 61.69 59.06 2kup s THR 143 Cb -0.01 -2.08 0.09 0.00 -1.51 0.00 0.00 72.50 69.00 2kup s THR 143 CO -0.06 0.00 0.85 0.54 -2.21 0.00 0.00 174.62 173.73 2kup s VAL 144 N -3.93 0.00 0.15 5.08 0.11 -1.26 -5.19 120.40 115.35 2kup s VAL 144 Ca 0.15 0.00 -0.24 0.00 -2.93 0.00 0.00 61.98 58.96 2kup s VAL 144 Cb -0.04 -1.00 0.07 0.00 -1.53 0.00 0.00 36.38 33.88 2kup s VAL 144 CO 0.08 0.00 0.69 -0.55 -3.33 0.00 0.00 175.10 171.99 2kup s SER 145 N -0.33 -0.46 0.00 3.54 0.15 -1.26 -5.40 113.70 109.94 2kup s SER 145 Ca -0.02 -0.12 0.04 0.00 0.70 0.00 0.00 55.95 56.55 2kup s SER 145 Cb -0.03 0.57 0.03 0.00 -1.71 0.00 0.00 66.02 64.89 2kup s SER 145 CO 0.01 -0.96 0.64 -0.24 1.20 0.00 0.00 173.24 173.89