#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 -0.35 -0.09 1.61 0.15 -1.26 -5.20 113.70 108.56 2kup s SER 2 Ca 0.00 -0.24 -0.30 0.00 0.70 0.00 0.00 55.95 56.11 2kup s SER 2 Cb 0.00 0.55 0.11 0.00 -1.71 0.00 0.00 66.02 64.97 2kup s SER 2 CO 0.00 -0.96 0.88 -0.94 1.20 0.00 0.00 173.24 173.42 2kup s SER 3 N -2.77 -0.45 0.74 5.45 1.04 -1.26 -5.19 113.70 111.26 2kup s SER 3 Ca 0.07 0.40 -0.08 0.00 0.48 0.00 0.00 55.95 56.81 2kup s SER 3 Cb -0.02 0.39 0.07 0.00 0.10 0.00 0.00 66.02 66.55 2kup s SER 3 CO -0.04 -0.48 1.07 -0.83 0.98 0.00 0.00 173.24 173.94 2kup s GLY 4 N -1.44 1.65 0.03 7.32 0.00 -1.26 -5.13 107.32 108.50 2kup s GLY 4 Ca -0.03 -0.83 -0.27 0.00 0.00 0.00 0.00 44.72 43.59 2kup s GLY 4 CO 0.01 -0.40 0.70 -0.45 0.00 0.00 0.00 173.10 172.97 2kup s SER 5 N -4.54 -0.56 0.08 1.64 0.15 -1.26 -5.20 113.70 104.01 2kup s SER 5 Ca 0.61 0.31 -0.27 0.00 0.70 0.00 0.00 55.95 57.31 2kup s SER 5 Cb -0.11 0.52 0.08 0.00 -1.71 0.00 0.00 66.02 64.81 2kup s SER 5 CO 0.46 -0.73 0.90 -0.94 1.20 0.00 0.00 173.24 174.13 2kup s SER 6 N -1.97 -0.29 0.02 5.45 1.04 -1.26 -5.20 113.70 111.49 2kup s SER 6 Ca -0.03 -0.19 -0.18 0.00 0.48 0.00 0.00 55.95 56.02 2kup s SER 6 Cb -0.01 0.45 0.03 0.00 0.10 0.00 0.00 66.02 66.60 2kup s SER 6 CO -0.02 -0.78 0.40 -0.83 0.98 0.00 0.00 173.24 172.99 2kup s GLY 7 N -2.71 -0.26 0.21 7.32 0.00 -1.26 -5.18 107.32 105.44 2kup s GLY 7 Ca 0.08 0.40 -0.23 0.00 0.00 0.00 0.00 44.72 44.97 2kup s GLY 7 CO -0.04 0.15 0.92 0.48 0.00 0.00 0.00 173.10 174.61 2kup s LEU 8 N -1.72 -0.12 -0.17 0.66 2.34 -1.26 -5.18 118.68 113.23 2kup s LEU 8 Ca -0.08 -0.60 -0.06 0.00 0.06 0.00 0.00 54.13 53.45 2kup s LEU 8 Cb -0.02 2.32 0.08 0.00 -0.56 0.00 0.00 46.19 48.01 2kup s LEU 8 CO 0.01 -1.10 0.35 0.54 -1.06 0.00 0.00 176.35 175.10 2kup s ASN 9 N -3.06 -0.02 0.06 1.48 4.22 -1.26 -5.17 114.94 111.20 2kup s ASN 9 Ca 0.15 0.82 -0.08 0.00 -2.14 0.00 0.00 52.86 51.61 2kup s ASN 9 Cb -0.03 1.05 -0.00 0.00 1.28 0.00 0.00 41.25 43.55 2kup s ASN 9 CO 0.05 -0.23 0.16 -0.13 -2.04 0.00 0.00 177.10 174.91 2kup s ARG 10 N 2.47 0.74 -0.07 3.55 1.81 -1.26 -5.11 118.95 121.09 2kup s ARG 10 Ca -0.01 -0.84 0.20 0.00 -1.72 0.00 0.00 55.73 53.36 2kup s ARG 10 Cb -0.12 0.30 0.40 0.00 -0.45 0.00 0.00 34.95 35.08 2kup s ARG 10 CO -0.11 -0.22 1.18 -0.40 -0.68 0.00 0.00 175.30 175.07 2kup n ASP 11 N 0.32 1.19 -3.78 0.23 5.75 -1.26 -5.08 116.55 113.92 2kup n ASP 11 Ca -0.17 -2.59 -0.09 0.00 -0.01 0.00 0.00 54.79 51.93 2kup n ASP 11 Cb 0.61 -0.37 -0.06 0.00 -1.03 0.00 0.00 41.12 40.27 2kup n ASP 11 CO 0.00 0.00 0.00 -0.55 -0.11 0.00 0.00 177.20 176.54 2kup s SER 12 N -2.33 0.00 -0.17 -1.12 0.15 -1.26 -5.17 113.70 103.79 2kup s SER 12 Ca 0.33 -0.53 -0.07 0.00 0.70 0.00 0.00 55.95 56.38 2kup s SER 12 Cb 0.36 0.38 0.07 0.00 -1.71 0.00 0.00 66.02 65.12 2kup s SER 12 CO -0.13 -0.76 0.38 -0.69 1.20 0.00 0.00 173.24 173.24 2kup s VAL 13 N -3.79 -0.34 0.68 4.45 1.01 -1.26 -5.18 120.40 115.97 2kup s VAL 13 Ca 0.04 0.15 -0.10 0.00 0.00 0.00 0.00 61.98 62.07 2kup s VAL 13 Cb 0.04 -0.60 0.01 0.00 0.00 0.00 0.00 36.38 35.83 2kup s VAL 13 CO -0.11 0.06 1.06 -2.16 0.00 0.00 0.00 175.10 173.95 2kup s PRO 14 N 2.03 2.95 0.00 2.72 0.04 -1.26 -4.97 135.00 136.51 2kup s PRO 14 Ca -0.05 0.41 0.11 0.00 0.04 0.00 0.00 61.00 61.52 2kup s PRO 14 Cb -0.11 -2.07 0.53 0.00 0.04 0.00 0.00 34.50 32.90 2kup s PRO 14 CO -0.12 -0.93 1.32 -0.25 0.04 0.00 0.00 177.00 177.07 2kup n ASP 15 N -2.91 0.00 -0.12 6.66 8.00 -1.26 -3.30 116.55 123.62 2kup n ASP 15 Ca 0.06 0.33 0.01 0.00 0.71 0.00 0.00 54.79 55.90 2kup n ASP 15 Cb 0.57 -0.40 0.03 0.00 -0.02 0.00 0.00 41.12 41.29 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 -1.40 1.99 -4.65 -2.24 6.94 -1.26 -4.31 115.26 110.32 2kup n ASN 16 Ca 0.04 -1.82 -0.42 0.00 -0.02 0.00 0.00 54.58 52.36 2kup n ASN 16 Cb 0.11 -0.04 0.00 0.00 -2.36 0.00 0.00 39.78 37.50 2kup n ASN 16 CO 0.00 0.00 0.00 1.57 -1.03 0.00 0.00 177.26 177.80 2kup n HIS 17 N -0.21 1.74 0.33 -2.53 -0.00 -1.21 -4.89 115.22 108.45 2kup n HIS 17 Ca 0.02 0.57 0.06 0.00 0.46 0.00 0.00 57.72 58.83 2kup n HIS 17 Cb 0.24 -2.32 0.27 0.00 -0.12 0.00 0.00 29.99 28.06 2kup n HIS 17 CO 0.00 0.00 0.00 -0.35 0.46 0.00 0.00 176.34 176.45 2kup n PRO 18 N 0.36 0.04 0.00 1.57 -0.04 -1.26 -3.55 135.00 132.12 2kup n PRO 18 Ca 0.07 0.37 0.00 0.00 -0.04 0.00 0.00 63.50 63.90 2kup n PRO 18 Cb 0.37 -1.59 0.00 0.00 -0.04 0.00 0.00 33.50 32.24 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 -1.66 0.00 -3.99 0.52 -2.24 -1.26 -5.03 114.28 100.62 2kup n THR 19 Ca 0.02 -0.02 -0.34 0.00 -2.27 0.00 0.00 64.05 61.44 2kup n THR 19 Cb 0.13 0.30 -0.15 0.00 -2.10 0.00 0.00 70.33 68.51 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 -0.93 3.05 -0.33 -0.78 3.01 -1.23 -3.91 119.74 118.62 2kup s LYS 20 Ca 0.00 -0.82 0.00 0.00 -1.01 0.00 0.00 55.97 54.14 2kup s LYS 20 Cb 0.00 -2.87 0.08 0.00 -1.01 0.00 0.00 37.83 34.03 2kup s LYS 20 CO 0.00 -0.28 0.04 -0.06 0.51 0.00 0.00 175.35 175.56 2kup s PHE 21 N 1.36 3.45 0.16 3.18 0.08 -0.03 -3.63 117.98 122.54 2kup s PHE 21 Ca 0.03 -2.33 -0.31 0.00 0.12 0.00 0.00 56.93 54.45 2kup s PHE 21 Cb -0.15 -2.52 -0.09 0.00 -0.57 0.00 0.00 43.02 39.69 2kup s PHE 21 CO -0.07 -0.89 1.45 0.15 -0.10 0.00 0.00 175.22 175.76 2kup s LYS 22 N 1.12 4.28 0.04 0.44 1.02 -1.26 -0.54 119.74 124.85 2kup s LYS 22 Ca 0.01 2.20 -0.01 0.00 0.02 0.00 0.00 55.97 58.19 2kup s LYS 22 Cb -0.20 -3.19 -0.03 0.00 -0.52 0.00 0.00 37.83 33.88 2kup s LYS 22 CO -0.04 -0.48 -0.02 0.14 -0.92 0.00 0.00 175.35 174.03 2kup s VAL 23 N 0.90 0.19 -0.15 3.17 -7.23 0.03 -4.76 120.40 112.54 2kup s VAL 23 Ca 0.65 -1.54 -0.01 0.00 -1.81 0.00 0.00 61.98 59.27 2kup s VAL 23 Cb -0.40 -1.17 0.04 0.00 0.56 0.00 0.00 36.38 35.41 2kup s VAL 23 CO 0.33 -0.85 -0.03 -0.89 -0.31 0.00 0.00 175.10 173.34 2kup s THR 24 N -3.25 0.90 0.16 5.32 2.01 -0.77 -1.03 115.64 118.99 2kup s THR 24 Ca 0.01 -0.46 -0.31 0.00 0.31 0.00 0.00 61.69 61.23 2kup s THR 24 Cb 0.03 -1.11 -0.10 0.00 0.01 0.00 0.00 72.50 71.33 2kup s THR 24 CO -0.08 0.13 1.68 0.21 -0.69 0.00 0.00 174.62 175.87 2kup s ASN 25 N 1.73 6.49 0.20 3.53 2.47 0.04 -0.48 114.94 128.91 2kup s ASN 25 Ca 0.02 2.71 0.10 0.00 0.42 0.00 0.00 52.86 56.10 2kup s ASN 25 Cb -0.15 -2.59 -0.04 0.00 -1.45 0.00 0.00 41.25 37.02 2kup s ASN 25 CO -0.07 -0.91 -0.20 0.68 -3.72 0.00 0.00 177.10 172.87 2kup s VAL 26 N 1.66 2.12 0.00 -5.21 -7.23 -0.26 -2.21 120.40 109.28 2kup s VAL 26 Ca 0.74 -2.06 0.00 0.00 -1.81 0.00 0.00 61.98 58.85 2kup s VAL 26 Cb -0.46 -2.04 0.00 0.00 0.56 0.00 0.00 36.38 34.45 2kup s VAL 26 CO 0.33 -0.27 0.00 -0.90 -0.31 0.00 0.00 175.10 173.94 2kup n ASP 27 N 0.09 0.00 0.16 4.85 5.75 -0.95 -4.48 116.55 121.97 2kup n ASP 27 Ca -0.11 -0.87 0.05 0.00 -0.01 0.00 0.00 54.79 53.85 2kup n ASP 27 Cb 0.57 0.00 0.52 0.00 -1.03 0.00 0.00 41.12 41.18 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 0.16 0.72 -1.12 3.58 -1.99 -2.38 116.42 115.38 2kup h ASP 28 Ca 0.00 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.44 2kup h ASP 28 Cb 0.00 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 41.01 2kup h ASP 28 CO 0.00 0.19 -0.18 -0.62 -2.88 0.00 0.00 179.24 175.75 2kup n GLU 29 N -4.44 0.13 -0.99 0.28 1.02 -1.26 -4.94 120.64 110.44 2kup n GLU 29 Ca -0.01 -0.04 0.00 0.00 -0.02 0.00 0.00 57.16 57.09 2kup n GLU 29 Cb 0.14 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.06 2kup n GLU 29 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2kup n GLY 30 N 1.46 0.44 3.82 0.62 0.00 -0.90 -5.06 105.19 105.57 2kup n GLY 30 Ca 0.08 -0.61 -0.33 0.00 0.00 0.00 0.00 46.02 45.16 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 4.38 -0.21 1.61 -7.23 -1.26 -4.76 120.40 110.92 2kup s VAL 31 Ca 0.00 1.43 -0.19 0.00 -1.81 0.00 0.00 61.98 61.42 2kup s VAL 31 Cb 0.00 -3.61 -0.03 0.00 0.56 0.00 0.00 36.38 33.30 2kup s VAL 31 CO 0.00 -0.37 0.53 -1.61 -0.31 0.00 0.00 175.10 173.34 2kup s GLU 32 N -3.30 4.17 -0.15 4.82 2.02 -1.26 -2.25 118.70 122.75 2kup s GLU 32 Ca 0.62 0.42 -0.10 0.00 0.02 0.00 0.00 54.97 55.92 2kup s GLU 32 Cb -0.10 -3.58 -0.07 0.00 0.10 0.00 0.00 34.13 30.49 2kup s GLU 32 CO 0.16 -0.19 -0.24 1.28 0.02 0.00 0.00 175.26 176.29 2kup n LEU 33 N 4.94 1.44 -3.69 1.80 4.77 -0.94 -5.04 117.00 120.28 2kup n LEU 33 Ca -0.04 0.24 -0.10 0.00 -0.03 0.00 0.00 56.01 56.08 2kup n LEU 33 Cb 0.50 -0.57 -0.05 0.00 -2.33 0.00 0.00 43.42 40.97 2kup n LEU 33 CO 0.42 0.10 0.13 -0.83 -1.33 0.00 0.00 177.39 175.89 2kup s GLY 34 N -5.09 -0.16 0.07 -0.72 0.00 -1.25 -5.05 107.32 95.12 2kup s GLY 34 Ca -0.24 -0.19 0.07 0.00 0.00 0.00 0.00 44.72 44.36 2kup s GLY 34 CO 0.32 -0.39 -0.20 -0.56 0.00 0.00 0.00 173.10 172.26 2kup s SER 35 N -2.83 2.41 0.30 1.64 0.01 -1.26 -0.78 113.70 113.19 2kup s SER 35 Ca 0.05 -0.58 -0.08 0.00 1.31 0.00 0.00 55.95 56.64 2kup s SER 35 Cb 0.02 -0.17 0.00 0.00 0.21 0.00 0.00 66.02 66.09 2kup s SER 35 CO -0.10 0.10 0.50 -0.83 0.41 0.00 0.00 173.24 173.33 2kup s GLY 36 N -1.47 0.94 -0.21 3.44 0.00 -0.20 -4.39 107.32 105.42 2kup s GLY 36 Ca 0.06 -1.16 -0.03 0.00 0.00 0.00 0.00 44.72 43.60 2kup s GLY 36 CO 0.03 -0.77 -0.06 0.14 0.00 0.00 0.00 173.10 172.43 2kup s VAL 37 N -3.41 3.20 0.11 1.40 1.01 0.19 -0.79 120.40 122.10 2kup s VAL 37 Ca 0.25 -0.55 -0.23 0.00 0.00 0.00 0.00 61.98 61.45 2kup s VAL 37 Cb -0.01 -2.44 -0.07 0.00 0.00 0.00 0.00 36.38 33.86 2kup s VAL 37 CO 0.14 0.44 0.70 -0.32 0.00 0.00 0.00 175.10 176.06 2kup s MET 38 N 1.43 4.43 -0.02 2.72 1.75 0.30 -0.93 119.30 128.98 2kup s MET 38 Ca 0.05 0.99 0.00 0.00 -1.25 0.00 0.00 55.69 55.48 2kup s MET 38 Cb -0.14 -3.28 0.03 0.00 2.84 0.00 0.00 34.83 34.28 2kup s MET 38 CO -0.04 0.53 0.02 -2.00 -0.65 0.00 0.00 175.02 172.88 2kup s GLU 39 N -0.90 0.10 -0.18 4.11 2.12 0.26 -0.85 118.70 123.36 2kup s GLU 39 Ca 0.34 0.14 -0.05 0.00 0.36 0.00 0.00 54.97 55.76 2kup s GLU 39 Cb -0.21 -0.34 -0.03 0.00 0.26 0.00 0.00 34.13 33.80 2kup s GLU 39 CO 0.23 -0.15 0.01 -0.51 -0.54 0.00 0.00 175.26 174.29 2kup s LEU 40 N 1.05 3.41 0.37 2.70 1.02 -1.25 -0.83 118.68 125.14 2kup s LEU 40 Ca -0.09 -0.10 0.04 0.00 0.02 0.00 0.00 54.13 53.99 2kup s LEU 40 Cb -0.13 -1.85 -0.05 0.00 0.02 0.00 0.00 46.19 44.17 2kup s LEU 40 CO -0.02 0.12 0.07 0.42 0.02 0.00 0.00 176.35 176.96 2kup s THR 41 N 0.67 1.07 -1.95 5.49 -4.23 -0.98 -5.01 115.64 110.70 2kup s THR 41 Ca 0.00 -2.00 0.20 0.00 -1.18 0.00 0.00 61.69 58.72 2kup s THR 41 Cb -0.14 -2.64 0.56 0.00 1.34 0.00 0.00 72.50 71.63 2kup s THR 41 CO 0.02 0.00 1.61 0.00 -0.54 0.00 0.00 174.62 175.71 2kup n GLN 42 N -0.81 0.61 -0.09 3.99 3.00 -1.26 -3.72 117.38 119.10 2kup n GLN 42 Ca -0.05 0.01 -0.18 0.00 -0.01 0.00 0.00 57.00 56.78 2kup n GLN 42 Cb 0.66 -1.50 -0.07 0.00 0.00 0.00 0.00 30.24 29.33 2kup n GLN 42 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.06 177.51 2kup n SER 43 N -1.02 1.77 -3.67 1.08 2.88 -1.26 -4.89 113.62 108.50 2kup n SER 43 Ca 0.15 0.12 0.01 0.00 -1.33 0.00 0.00 58.87 57.82 2kup n SER 43 Cb 0.08 -0.46 0.00 0.00 -0.75 0.00 0.00 64.21 63.08 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 -2.35 0.52 0.09 -1.46 -1.05 -1.24 -4.31 118.70 108.90 2kup s GLU 44 Ca -0.25 -0.32 -0.22 0.00 -0.15 0.00 0.00 54.97 54.03 2kup s GLU 44 Cb 0.09 0.16 -0.07 0.00 -0.44 0.00 0.00 34.13 33.87 2kup s GLU 44 CO 0.36 -0.24 0.67 -0.51 0.95 0.00 0.00 175.26 176.48 2kup s LEU 45 N -3.32 4.53 -0.05 1.83 1.43 -0.65 -2.32 118.68 120.12 2kup s LEU 45 Ca 0.20 1.40 0.01 0.00 -1.03 0.00 0.00 54.13 54.71 2kup s LEU 45 Cb 0.02 -3.08 0.02 0.00 0.03 0.00 0.00 46.19 43.19 2kup s LEU 45 CO -0.01 0.20 -0.04 -0.69 0.23 0.00 0.00 176.35 176.03 2kup s VAL 46 N -0.86 0.53 -0.19 -1.59 1.01 -0.01 -1.62 120.40 117.66 2kup s VAL 46 Ca 0.33 -0.09 -0.10 0.00 0.00 0.00 0.00 61.98 62.12 2kup s VAL 46 Cb -0.21 -0.58 -0.05 0.00 0.00 0.00 0.00 36.38 35.55 2kup s VAL 46 CO 0.22 0.24 0.13 -0.76 0.00 0.00 0.00 175.10 174.92 2kup s LEU 47 N 1.10 4.20 -0.26 3.92 1.43 0.35 -0.57 118.68 128.86 2kup s LEU 47 Ca -0.08 0.24 -0.07 0.00 -1.03 0.00 0.00 54.13 53.19 2kup s LEU 47 Cb -0.14 -2.08 -0.02 0.00 0.03 0.00 0.00 46.19 43.98 2kup s LEU 47 CO -0.01 0.20 0.05 -1.00 0.23 0.00 0.00 176.35 175.82 2kup s HIS 48 N 0.26 3.08 0.29 0.29 3.76 -0.10 -1.38 115.29 121.48 2kup s HIS 48 Ca 0.08 -0.65 0.09 0.00 -0.15 0.00 0.00 55.06 54.44 2kup s HIS 48 Cb -0.11 -2.22 -0.06 0.00 1.11 0.00 0.00 32.58 31.30 2kup s HIS 48 CO -0.01 -0.45 -0.12 -0.51 -0.85 0.00 0.00 174.74 172.80 2kup s LEU 49 N 1.56 2.60 0.00 0.89 1.02 -1.26 -0.64 118.68 122.85 2kup s LEU 49 Ca 0.05 -1.12 0.00 0.00 0.02 0.00 0.00 54.13 53.08 2kup s LEU 49 Cb -0.15 -0.87 0.00 0.00 0.02 0.00 0.00 46.19 45.18 2kup s LEU 49 CO 0.02 -0.17 0.00 1.57 0.02 0.00 0.00 176.35 177.79 2kup n HIS 50 N -0.62 0.00 0.19 0.29 -0.00 -1.26 -4.71 115.22 109.11 2kup n HIS 50 Ca -0.06 0.00 0.07 0.00 -0.00 0.00 0.00 57.72 57.73 2kup n HIS 50 Cb 0.62 -0.17 0.31 0.00 -0.00 0.00 0.00 29.99 30.74 2kup n HIS 50 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2kup h ARG 51 N 0.00 0.00 -6.15 1.57 2.47 -2.00 -3.44 114.38 106.83 2kup h ARG 51 Ca 0.00 0.00 -0.55 0.00 -1.26 0.00 0.00 59.98 58.17 2kup h ARG 51 Cb 0.00 0.00 -0.08 0.00 -1.65 0.00 0.00 29.97 28.24 2kup h ARG 51 CO 0.00 0.33 -0.59 1.03 0.56 0.00 0.00 179.97 181.30 2kup s ARG 52 N -3.45 2.37 0.82 0.04 3.00 -1.26 -5.14 118.95 115.33 2kup s ARG 52 Ca 0.01 -1.46 -0.11 0.00 0.00 0.00 0.00 55.73 54.17 2kup s ARG 52 Cb 0.10 -2.19 0.09 0.00 0.00 0.00 0.00 34.95 32.95 2kup s ARG 52 CO 0.68 0.25 1.13 -1.21 0.00 0.00 0.00 175.30 176.15 2kup s GLU 53 N -3.76 1.72 0.66 3.54 8.01 -1.26 -4.44 118.70 123.16 2kup s GLU 53 Ca 0.34 1.43 -0.16 0.00 0.01 0.00 0.00 54.97 56.59 2kup s GLU 53 Cb -0.05 -1.82 0.00 0.00 -4.31 0.00 0.00 34.13 27.96 2kup s GLU 53 CO 0.21 -2.09 1.18 0.00 0.01 0.00 0.00 175.26 174.57 2kup s ALA 54 N -2.63 2.37 -0.03 5.21 0.00 -1.26 -4.56 121.76 120.85 2kup s ALA 54 Ca 0.66 0.82 0.01 0.00 0.00 0.00 0.00 51.96 53.46 2kup s ALA 54 Cb -0.21 -3.42 0.01 0.00 0.00 0.00 0.00 23.12 19.50 2kup s ALA 54 CO 0.55 -1.44 -0.05 0.08 0.00 0.00 0.00 175.76 174.89 2kup s VAL 55 N -1.95 0.51 0.02 0.00 1.01 -0.48 -4.99 120.40 114.52 2kup s VAL 55 Ca 0.73 -0.18 0.06 0.00 0.00 0.00 0.00 61.98 62.60 2kup s VAL 55 Cb -0.27 -0.50 -0.02 0.00 0.00 0.00 0.00 36.38 35.59 2kup s VAL 55 CO 0.40 0.19 -0.19 -0.13 0.00 0.00 0.00 175.10 175.36 2kup s ARG 56 N 0.49 1.38 -0.14 2.72 0.52 -1.26 -0.49 118.95 122.16 2kup s ARG 56 Ca -0.06 -0.83 -0.04 0.00 -0.52 0.00 0.00 55.73 54.28 2kup s ARG 56 Cb -0.10 -1.42 0.05 0.00 0.52 0.00 0.00 34.95 34.00 2kup s ARG 56 CO -0.00 0.37 0.09 -1.58 0.02 0.00 0.00 175.30 174.20 2kup s TRP 57 N -0.68 0.15 0.47 -0.53 0.51 -0.64 -4.26 118.94 113.96 2kup s TRP 57 Ca 0.07 -0.15 -0.23 0.00 -2.12 0.00 0.00 56.10 53.66 2kup s TRP 57 Cb -0.08 -0.63 -0.07 0.00 -0.81 0.00 0.00 33.47 31.88 2kup s TRP 57 CO 0.01 -0.43 1.24 -1.25 -0.51 0.00 0.00 176.95 176.00 2kup s PRO 58 N 2.15 3.64 0.58 4.98 0.04 -1.26 -1.63 135.00 143.50 2kup s PRO 58 Ca 0.03 1.96 0.29 0.00 0.04 0.00 0.00 61.00 63.31 2kup s PRO 58 Cb -0.15 -2.43 1.76 0.00 0.04 0.00 0.00 34.50 33.72 2kup s PRO 58 CO -0.08 -0.70 2.24 1.88 0.04 0.00 0.00 177.00 180.38 2kup h TYR 59 N 2.01 0.00 -0.58 0.56 0.05 -1.95 -1.48 116.97 115.58 2kup h TYR 59 Ca -0.50 0.00 -0.08 0.00 0.05 0.00 0.00 58.73 58.20 2kup h TYR 59 Cb 1.26 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.98 2kup h TYR 59 CO 0.51 0.01 0.03 -0.07 -1.05 0.00 0.00 178.16 177.59 2kup h LEU 60 N 0.00 0.95 -0.11 3.88 -0.00 -1.93 -3.07 115.31 115.03 2kup h LEU 60 Ca -0.00 -0.24 0.00 0.00 -0.00 0.00 0.00 57.88 57.64 2kup h LEU 60 Cb 0.02 -0.25 0.00 0.00 -0.00 0.00 0.00 40.66 40.43 2kup h LEU 60 CO 0.00 0.99 -0.06 0.00 -0.00 0.00 0.00 178.44 179.37 2kup s LEU 62 N -2.53 4.17 -0.02 0.00 1.43 -1.16 -3.19 118.68 117.39 2kup s LEU 62 Ca 0.28 1.24 -0.10 0.00 -1.03 0.00 0.00 54.13 54.53 2kup s LEU 62 Cb 0.20 -3.31 -0.31 0.00 0.03 0.00 0.00 46.19 42.81 2kup s LEU 62 CO 0.47 -0.44 0.79 0.03 0.23 0.00 0.00 176.35 177.44 2kup h ARG 63 N 7.32 0.38 -2.46 1.70 -0.00 -1.41 -3.49 114.38 116.43 2kup h ARG 63 Ca -0.28 -0.66 -0.00 0.00 -0.50 0.00 0.00 59.98 58.54 2kup h ARG 63 Cb 1.12 0.24 -0.16 0.00 0.00 0.00 0.00 29.97 31.18 2kup h ARG 63 CO 0.85 1.29 0.28 -0.98 0.00 0.00 0.00 179.97 181.41 2kup s ARG 64 N -2.59 1.08 -0.18 0.04 1.70 -1.25 -5.02 118.95 112.72 2kup s ARG 64 Ca -0.12 -0.17 -0.07 0.00 -0.47 0.00 0.00 55.73 54.89 2kup s ARG 64 Cb 0.06 0.50 0.08 0.00 -0.57 0.00 0.00 34.95 35.01 2kup s ARG 64 CO 0.87 -0.43 0.40 1.52 -1.08 0.00 0.00 175.30 176.58 2kup s TYR 65 N -2.66 -0.68 0.17 5.89 1.13 -1.26 -1.69 117.35 118.25 2kup s TYR 65 Ca -0.02 1.37 -0.03 0.00 -1.41 0.00 0.00 57.07 56.98 2kup s TYR 65 Cb -0.01 0.25 -0.03 0.00 -1.10 0.00 0.00 41.96 41.07 2kup s TYR 65 CO -0.04 -0.41 0.14 0.20 -2.51 0.00 0.00 175.55 172.92 2kup s GLY 66 N 2.13 1.07 0.14 5.49 0.00 -0.39 -5.02 107.32 110.74 2kup s GLY 66 Ca -0.04 -1.45 -0.06 0.00 0.00 0.00 0.00 44.72 43.16 2kup s GLY 66 CO -0.12 -1.27 0.19 -2.52 0.00 0.00 0.00 173.10 169.39 2kup s TYR 67 N -4.08 0.48 0.00 1.90 1.13 -1.26 -1.88 117.35 113.64 2kup s TYR 67 Ca 0.29 -0.87 0.00 0.00 -1.41 0.00 0.00 57.07 55.08 2kup s TYR 67 Cb 0.06 -0.18 0.00 0.00 -1.10 0.00 0.00 41.96 40.74 2kup s TYR 67 CO 0.06 -0.62 0.00 -3.47 -2.51 0.00 0.00 175.55 169.01 2kup n ASP 68 N -0.14 0.00 0.26 -0.18 -0.08 0.14 -4.99 116.55 111.56 2kup n ASP 68 Ca -0.08 -0.70 0.17 0.00 -1.51 0.00 0.00 54.79 52.66 2kup n ASP 68 Cb 0.63 0.00 0.68 0.00 2.34 0.00 0.00 41.12 44.77 2kup n ASP 68 CO 0.00 0.00 0.00 0.77 0.12 0.00 0.00 177.20 178.09 2kup h SER 69 N 0.00 0.00 0.00 1.67 4.64 -1.95 -3.35 113.55 114.56 2kup h SER 69 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2kup h SER 69 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 2kup h SER 69 CO 0.00 0.00 0.00 -0.46 -0.87 0.00 0.00 176.83 175.50 2kup n ASN 70 N -2.94 0.00 -3.85 4.97 6.94 -1.26 -4.61 115.26 114.51 2kup n ASN 70 Ca 0.01 -1.00 -0.17 0.00 -0.02 0.00 0.00 54.58 53.40 2kup n ASN 70 Cb 0.28 0.00 -0.16 0.00 -2.36 0.00 0.00 39.78 37.54 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 1.38 -0.02 -4.53 1.98 -1.24 -0.96 118.68 115.30 2kup s LEU 71 Ca 0.00 -0.04 0.05 0.00 -2.89 0.00 0.00 54.13 51.25 2kup s LEU 71 Cb 0.00 -0.23 -0.01 0.00 0.66 0.00 0.00 46.19 46.61 2kup s LEU 71 CO 0.00 -0.06 -0.17 0.12 -1.89 0.00 0.00 176.35 174.35 2kup s PHE 72 N 0.75 1.53 0.07 5.38 5.36 -0.20 -0.68 117.98 130.18 2kup s PHE 72 Ca -0.08 -0.30 -0.17 0.00 -0.96 0.00 0.00 56.93 55.42 2kup s PHE 72 Cb -0.11 -0.99 0.03 0.00 -0.34 0.00 0.00 43.02 41.61 2kup s PHE 72 CO -0.01 -0.04 0.40 0.45 -1.46 0.00 0.00 175.22 174.57 2kup s SER 73 N -0.37 -0.26 0.07 6.13 0.15 -0.79 -0.48 113.70 118.15 2kup s SER 73 Ca 0.06 -0.11 -0.18 0.00 0.70 0.00 0.00 55.95 56.41 2kup s SER 73 Cb -0.07 0.44 0.04 0.00 -1.71 0.00 0.00 66.02 64.72 2kup s SER 73 CO -0.00 -0.72 0.43 0.72 1.20 0.00 0.00 173.24 174.86 2kup s PHE 74 N -2.92 -0.27 -0.05 3.44 -0.12 -1.15 -1.26 117.98 115.65 2kup s PHE 74 Ca -0.03 0.18 0.05 0.00 -0.05 0.00 0.00 56.93 57.08 2kup s PHE 74 Cb 0.00 0.25 -0.02 0.00 -0.63 0.00 0.00 43.02 42.62 2kup s PHE 74 CO -0.06 -0.62 -0.19 -2.00 -0.05 0.00 0.00 175.22 172.31 2kup s GLU 75 N -2.81 2.53 0.04 1.99 2.12 -0.68 -2.55 118.70 119.34 2kup s GLU 75 Ca -0.03 -0.80 -0.02 0.00 0.36 0.00 0.00 54.97 54.48 2kup s GLU 75 Cb -0.00 -2.28 -0.03 0.00 0.26 0.00 0.00 34.13 32.08 2kup s GLU 75 CO -0.05 0.50 0.01 0.45 -0.54 0.00 0.00 175.26 175.63 2kup s SER 76 N -0.44 0.35 0.66 -1.70 0.15 -0.93 -1.08 113.70 110.71 2kup s SER 76 Ca 0.05 -0.77 0.00 0.00 0.70 0.00 0.00 55.95 55.93 2kup s SER 76 Cb -0.12 0.19 0.10 0.00 -1.71 0.00 0.00 66.02 64.48 2kup s SER 76 CO 0.02 -0.52 0.92 -0.83 1.20 0.00 0.00 173.24 174.03 2kup s GLY 77 N -2.41 1.78 0.23 9.45 0.00 -1.19 -2.27 107.32 112.90 2kup s GLY 77 Ca -0.01 -1.62 0.17 0.00 0.00 0.00 0.00 44.72 43.26 2kup s GLY 77 CO -0.07 -1.14 1.52 -0.96 0.00 0.00 0.00 173.10 172.45 2kup n ARG 78 N -2.66 0.11 0.08 2.90 0.00 -1.26 -2.63 116.66 113.20 2kup n ARG 78 Ca 0.13 0.55 0.12 0.00 -0.00 0.00 0.00 57.85 58.65 2kup n ARG 78 Cb 0.60 -1.83 0.18 0.00 -0.00 0.00 0.00 32.46 31.42 2kup n ARG 78 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.63 177.70 2kup h ARG 79 N 0.00 0.00 -7.71 2.89 0.11 -1.94 -3.42 114.38 104.31 2kup h ARG 79 Ca 0.00 0.00 -0.43 0.00 0.10 0.00 0.00 59.98 59.65 2kup h ARG 79 Cb 0.07 0.00 0.19 0.00 1.11 0.00 0.00 29.97 31.34 2kup h ARG 79 CO 0.00 0.00 0.32 0.00 0.10 0.00 0.00 179.97 180.39 2kup h GLN 81 N -2.12 1.11 0.00 0.00 4.15 -1.90 -3.16 115.11 113.17 2kup h GLN 81 Ca -0.43 -0.07 -0.02 0.00 0.77 0.00 0.00 58.65 58.90 2kup h GLN 81 Cb 1.24 -0.25 -0.00 0.00 0.21 0.00 0.00 27.48 28.67 2kup h GLN 81 CO 0.30 0.73 -1.25 0.25 -1.93 0.00 0.00 178.83 176.94 2kup n THR 82 N -4.51 0.56 -2.13 2.39 -2.24 -1.26 -5.09 114.28 102.00 2kup n THR 82 Ca 0.11 -0.56 0.00 0.00 -2.27 0.00 0.00 64.05 61.33 2kup n THR 82 Cb 0.07 -0.31 0.00 0.00 -2.10 0.00 0.00 70.33 67.99 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 1.22 -2.24 3.70 3.38 0.00 -1.20 -4.94 105.19 105.11 2kup n GLY 83 Ca -0.02 -1.61 -0.42 0.00 0.00 0.00 0.00 46.02 43.97 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 -0.31 4.27 0.00 1.61 -2.07 -1.22 -4.53 119.66 117.41 2kup s GLN 84 Ca 0.00 2.15 0.00 0.00 -1.82 0.00 0.00 55.36 55.69 2kup s GLN 84 Cb 0.00 -3.40 0.00 0.00 -1.09 0.00 0.00 33.01 28.52 2kup s GLN 84 CO 0.00 -0.57 0.00 0.41 -1.32 0.00 0.00 175.29 173.81 2kup n GLY 85 N 3.69 -2.37 3.23 2.60 0.00 -0.96 -4.94 105.19 106.43 2kup n GLY 85 Ca 0.13 -1.26 -0.28 0.00 0.00 0.00 0.00 46.02 44.61 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 -2.26 1.69 -0.05 -0.61 1.01 -1.26 -2.20 121.20 117.52 2kup s ILE 86 Ca 0.00 -0.91 0.00 0.00 0.00 0.00 0.00 60.65 59.74 2kup s ILE 86 Cb 0.00 -1.41 0.02 0.00 0.01 0.00 0.00 42.46 41.08 2kup s ILE 86 CO 0.00 0.48 -0.03 -0.36 0.00 0.00 0.00 174.94 175.03 2kup s PHE 87 N -0.47 0.73 -0.02 3.97 0.08 -1.06 -5.03 117.98 116.18 2kup s PHE 87 Ca 0.07 -0.21 0.07 0.00 0.12 0.00 0.00 56.93 56.98 2kup s PHE 87 Cb -0.09 -0.71 -0.02 0.00 -0.57 0.00 0.00 43.02 41.64 2kup s PHE 87 CO -0.01 -0.23 -0.22 0.00 -0.10 0.00 0.00 175.22 174.66 2kup s ALA 88 N 1.20 1.86 -0.04 5.36 0.00 -1.26 -2.94 121.76 125.95 2kup s ALA 88 Ca -0.07 -0.95 -0.00 0.00 0.00 0.00 0.00 51.96 50.94 2kup s ALA 88 Cb -0.14 -0.49 0.03 0.00 0.00 0.00 0.00 23.12 22.52 2kup s ALA 88 CO -0.02 0.44 0.00 -0.06 0.00 0.00 0.00 175.76 176.13 2kup s PHE 89 N -0.45 0.40 0.16 0.00 0.40 0.37 -1.10 117.98 117.76 2kup s PHE 89 Ca 0.07 -0.03 -0.30 0.00 -0.60 0.00 0.00 56.93 56.07 2kup s PHE 89 Cb -0.09 -0.52 -0.07 0.00 0.51 0.00 0.00 43.02 42.84 2kup s PHE 89 CO -0.00 -0.18 1.15 0.15 0.70 0.00 0.00 175.22 177.04 2kup s LYS 90 N 1.31 4.52 -0.30 0.44 1.02 0.37 -1.04 119.74 126.07 2kup s LYS 90 Ca -0.06 1.78 -0.16 0.00 0.02 0.00 0.00 55.97 57.55 2kup s LYS 90 Cb -0.13 -3.28 0.19 0.00 -0.52 0.00 0.00 37.83 34.09 2kup s LYS 90 CO -0.02 -0.05 1.19 0.00 -0.92 0.00 0.00 175.35 175.55 2kup n SER 92 N 3.50 0.07 -0.93 0.00 7.64 -1.26 -2.61 113.62 120.02 2kup n SER 92 Ca -0.16 0.52 0.08 0.00 1.01 0.00 0.00 58.87 60.32 2kup n SER 92 Cb 0.56 -0.53 0.22 0.00 -1.01 0.00 0.00 64.21 63.45 2kup n SER 92 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 2kup n ARG 93 N -1.57 2.19 -0.35 1.43 3.00 -1.26 -4.67 116.66 115.43 2kup n ARG 93 Ca 0.03 -1.80 0.07 0.00 -0.00 0.00 0.00 57.85 56.15 2kup n ARG 93 Cb 0.15 -1.40 0.24 0.00 0.00 0.00 0.00 32.46 31.45 2kup n ARG 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2kup h ALA 94 N 3.90 1.47 -0.17 5.13 0.00 -1.78 -2.26 119.26 125.56 2kup h ALA 94 Ca 0.00 0.04 -0.15 0.00 0.00 0.00 0.00 54.91 54.80 2kup h ALA 94 Cb 0.69 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 2kup h ALA 94 CO 0.01 0.14 -0.53 1.49 0.00 0.00 0.00 179.25 180.35 2kup h GLU 95 N 0.90 0.47 -0.42 0.00 4.81 -1.83 -1.51 114.58 116.99 2kup h GLU 95 Ca 0.49 -0.29 -0.10 0.00 -0.13 0.00 0.00 59.36 59.33 2kup h GLU 95 Cb 0.55 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.95 2kup h GLU 95 CO -0.29 0.89 -0.16 0.93 -0.73 0.00 0.00 179.01 179.65 2kup h GLU 96 N 0.37 0.80 -0.34 1.92 3.07 -1.81 -0.32 114.58 118.27 2kup h GLU 96 Ca 0.01 -0.29 -0.01 0.00 -0.50 0.00 0.00 59.36 58.57 2kup h GLU 96 Cb 1.05 -0.05 -0.02 0.00 -0.84 0.00 0.00 28.75 28.89 2kup h GLU 96 CO 0.10 0.91 0.19 0.82 -1.40 0.00 0.00 179.01 179.62 2kup h ILE 97 N 0.71 1.13 -0.67 3.13 2.04 -1.24 -0.94 117.51 121.67 2kup h ILE 97 Ca 0.11 -0.34 0.00 0.00 1.00 0.00 0.00 64.86 65.64 2kup h ILE 97 Cb 0.66 0.74 -0.03 0.00 -0.74 0.00 0.00 36.82 37.45 2kup h ILE 97 CO 0.05 0.13 0.43 0.15 0.00 0.00 0.00 178.15 178.91 2kup h PHE 98 N 0.42 0.87 -0.08 1.37 3.57 -1.08 0.14 116.94 122.15 2kup h PHE 98 Ca 0.12 0.01 -0.12 0.00 3.53 0.00 0.00 57.97 61.50 2kup h PHE 98 Cb 0.05 -0.29 -0.01 0.00 2.79 0.00 0.00 35.95 38.49 2kup h PHE 98 CO -0.03 0.57 -0.51 -0.91 -2.23 0.00 0.00 178.31 175.20 2kup h ASN 99 N 0.91 0.23 0.34 0.41 2.35 -0.94 -2.94 115.58 115.95 2kup h ASN 99 Ca 0.24 -0.11 -0.27 0.00 -0.55 0.00 0.00 56.30 55.60 2kup h ASN 99 Cb -0.07 -0.07 0.02 0.00 0.05 0.00 0.00 38.32 38.25 2kup h ASN 99 CO -0.05 0.70 -1.18 0.25 -1.65 0.00 0.00 177.43 175.50 2kup h LEU 100 N 0.17 0.65 -0.04 1.61 6.46 -0.94 -3.30 115.31 119.92 2kup h LEU 100 Ca 0.01 -0.61 0.03 0.00 -0.12 0.00 0.00 57.88 57.18 2kup h LEU 100 Cb 0.95 -0.21 -0.03 0.00 -0.73 0.00 0.00 40.66 40.64 2kup h LEU 100 CO 0.08 1.44 -0.14 -0.07 -0.62 0.00 0.00 178.44 179.12 2kup h LEU 101 N 0.20 -0.43 -2.57 2.25 3.38 -0.93 -2.10 115.31 115.10 2kup h LEU 101 Ca -0.15 0.07 -0.00 0.00 0.09 0.00 0.00 57.88 57.89 2kup h LEU 101 Cb 1.86 0.19 -0.00 0.00 0.09 0.00 0.00 40.66 42.80 2kup h LEU 101 CO 0.21 -0.20 -0.00 0.06 0.09 0.00 0.00 178.44 178.60 2kup h GLN 102 N -0.22 0.00 0.00 1.13 3.07 -1.64 0.16 115.11 117.62 2kup h GLN 102 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.80 2kup h GLN 102 Cb 0.31 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.87 2kup h GLN 102 CO -0.17 0.00 -0.02 -0.44 0.09 0.00 0.00 178.83 178.29 2kup h ASP 103 N 0.00 0.00 0.00 0.06 5.19 -1.46 -3.19 116.42 117.01 2kup h ASP 103 Ca -0.00 -0.00 -0.34 0.00 -0.62 0.00 0.00 57.03 56.07 2kup h ASP 103 Cb 0.02 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 39.46 2kup h ASP 103 CO 0.00 0.00 -2.27 0.18 -3.12 0.00 0.00 179.24 174.03 2kup n LEU 104 N -2.69 1.89 0.27 1.55 4.77 -0.49 -4.52 117.00 117.78 2kup n LEU 104 Ca 0.05 -0.08 0.11 0.00 -0.03 0.00 0.00 56.01 56.06 2kup n LEU 104 Cb 0.48 -0.34 0.75 0.00 -2.33 0.00 0.00 43.42 41.98 2kup n LEU 104 CO 0.32 0.72 1.04 0.24 -1.33 0.00 0.00 177.39 178.39 2kup h MET 105 N 0.00 0.00 0.00 3.23 2.86 -0.85 -1.56 114.93 118.61 2kup h MET 105 Ca -0.50 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.14 2kup h MET 105 Cb 1.90 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.56 2kup h MET 105 CO -0.04 0.06 0.00 0.00 1.06 0.00 0.00 176.91 177.99 2kup n GLN 106 N -4.03 0.17 0.16 1.72 -0.00 -1.21 -3.98 117.38 110.22 2kup n GLN 106 Ca -0.03 0.37 0.01 0.00 -0.00 0.00 0.00 57.00 57.35 2kup n GLN 106 Cb 0.15 -1.80 0.25 0.00 -0.00 0.00 0.00 30.24 28.84 2kup n GLN 106 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 2kup n ASN 108 N -3.79 -6.26 -3.57 0.00 3.02 -1.26 -4.88 115.26 98.52 2kup n ASN 108 Ca -0.01 -0.75 -0.41 0.00 -0.03 0.00 0.00 54.58 53.38 2kup n ASN 108 Cb 0.55 -4.42 -0.01 0.00 -0.61 0.00 0.00 39.78 35.29 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 -2.81 5.89 -4.57 6.41 3.41 -1.26 -4.94 113.62 115.76 2kup n SER 109 Ca -0.08 -2.76 -0.41 0.00 -0.26 0.00 0.00 58.87 55.36 2kup n SER 109 Cb 0.60 -1.60 -0.03 0.00 -0.26 0.00 0.00 64.21 62.91 2kup n SER 109 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2kup s ILE 110 N 2.53 3.67 -0.82 -1.33 -1.09 -1.26 -3.96 121.20 118.94 2kup s ILE 110 Ca 0.55 0.51 0.00 0.00 -2.23 0.00 0.00 60.65 59.48 2kup s ILE 110 Cb 0.15 -4.39 0.00 0.00 -1.58 0.00 0.00 42.46 36.64 2kup s ILE 110 CO -0.07 -1.22 0.00 -0.46 -1.23 0.00 0.00 174.94 171.96 2kup n ASN 111 N 10.26 -3.89 0.20 3.58 0.23 -1.26 -4.86 115.26 119.53 2kup n ASN 111 Ca 0.13 0.19 0.14 0.00 -0.53 0.00 0.00 54.58 54.51 2kup n ASN 111 Cb 0.50 -3.04 0.72 0.00 -2.08 0.00 0.00 39.78 35.88 2kup n ASN 111 CO 0.00 0.00 0.00 -0.37 -0.93 0.00 0.00 177.26 175.96 2kup h VAL 112 N 0.00 0.00 -4.35 3.53 -1.51 -1.96 -3.44 116.25 108.52 2kup h VAL 112 Ca -0.16 -0.06 -0.22 0.00 -1.23 0.00 0.00 66.70 65.03 2kup h VAL 112 Cb 0.81 0.72 -0.15 0.00 -2.13 0.00 0.00 31.29 30.54 2kup h VAL 112 CO 0.23 0.00 -0.64 -0.04 -1.23 0.00 0.00 177.57 175.89 2kup s MET 113 N -3.66 1.03 -0.25 5.19 -1.94 -1.26 -5.11 119.30 113.30 2kup s MET 113 Ca -0.02 -1.51 -0.35 0.00 -1.71 0.00 0.00 55.69 52.10 2kup s MET 113 Cb 0.08 0.16 -0.12 0.00 2.01 0.00 0.00 34.83 36.97 2kup s MET 113 CO 0.29 -0.27 2.03 -1.91 -0.01 0.00 0.00 175.02 175.15 2kup n GLU 114 N -0.17 1.50 -2.67 2.03 0.00 -1.26 -4.94 120.64 115.13 2kup n GLU 114 Ca -0.04 0.48 -0.30 0.00 0.00 0.00 0.00 57.16 57.30 2kup n GLU 114 Cb 0.64 -2.53 -0.03 0.00 0.00 0.00 0.00 31.44 29.53 2kup n GLU 114 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.13 175.30 2kup s GLU 115 N 5.18 3.77 0.00 5.31 1.03 -1.26 -5.10 118.70 127.63 2kup s GLU 115 Ca 1.02 0.56 0.00 0.00 0.03 0.00 0.00 54.97 56.58 2kup s GLU 115 Cb -0.80 -2.32 0.00 0.00 -0.80 0.00 0.00 34.13 30.22 2kup s GLU 115 CO 0.51 -0.14 0.00 -0.35 -1.33 0.00 0.00 175.26 173.95 2kup n PRO 116 N -1.56 -0.60 -2.64 -4.83 -0.04 -1.26 -4.52 135.00 119.55 2kup n PRO 116 Ca 0.03 0.00 -0.42 0.00 -0.04 0.00 0.00 63.50 63.07 2kup n PRO 116 Cb 0.54 0.00 -0.03 0.00 -0.04 0.00 0.00 33.50 33.97 2kup n PRO 116 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2kup s VAL 117 N -0.96 4.66 0.06 0.52 1.01 -1.26 -4.63 120.40 119.81 2kup s VAL 117 Ca 0.00 1.91 0.08 0.00 0.00 0.00 0.00 61.98 63.98 2kup s VAL 117 Cb 0.00 -4.23 -0.03 0.00 0.00 0.00 0.00 36.38 32.12 2kup s VAL 117 CO 0.00 0.13 -0.22 -0.63 0.00 0.00 0.00 175.10 174.38 2kup s ILE 118 N 1.12 1.82 -0.99 2.22 1.09 -1.26 -4.99 121.20 120.22 2kup s ILE 118 Ca 0.53 -1.34 0.00 0.00 -1.10 0.00 0.00 60.65 58.74 2kup s ILE 118 Cb -0.23 -1.59 0.00 0.00 -1.06 0.00 0.00 42.46 39.58 2kup s ILE 118 CO 0.27 0.19 0.19 2.30 -0.10 0.00 0.00 174.94 177.79 2kup n ILE 119 N 1.63 0.01 -4.43 2.92 -5.35 -1.26 -4.77 119.36 108.10 2kup n ILE 119 Ca -0.18 0.00 -0.22 0.00 -0.27 0.00 0.00 62.75 62.09 2kup n ILE 119 Cb 0.53 -0.20 -0.10 0.00 -1.74 0.00 0.00 39.64 38.13 2kup n ILE 119 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 2kup s THR 120 N -0.98 2.06 -0.34 7.28 -4.23 -1.26 -5.09 115.64 113.09 2kup s THR 120 Ca 0.00 -2.27 -0.28 0.00 -1.18 0.00 0.00 61.69 57.96 2kup s THR 120 Cb 0.00 -2.26 -0.04 0.00 1.34 0.00 0.00 72.50 71.54 2kup s THR 120 CO 0.00 -0.44 2.04 -0.60 -0.54 0.00 0.00 174.62 175.08 2kup s ARG 121 N -3.60 3.03 0.12 3.99 3.00 -1.26 -4.89 118.95 119.34 2kup s ARG 121 Ca 0.27 1.57 -0.26 0.00 -1.00 0.00 0.00 55.73 56.32 2kup s ARG 121 Cb -0.01 -4.33 0.07 0.00 0.00 0.00 0.00 34.95 30.68 2kup s ARG 121 CO 0.12 -2.22 1.02 1.21 0.00 0.00 0.00 175.30 175.43 2kup s ASN 122 N 7.91 -0.15 0.30 -2.12 2.47 -1.26 -5.16 114.94 116.94 2kup s ASN 122 Ca 0.89 -0.37 -0.29 0.00 0.42 0.00 0.00 52.86 53.51 2kup s ASN 122 Cb -0.25 0.43 -0.10 0.00 -1.45 0.00 0.00 41.25 39.88 2kup s ASN 122 CO 0.32 -0.79 1.22 -0.55 -3.72 0.00 0.00 177.10 173.58 2kup s SER 123 N -2.97 6.98 -0.03 -4.21 0.15 -1.26 -5.06 113.70 107.30 2kup s SER 123 Ca 0.13 2.50 0.04 0.00 0.70 0.00 0.00 55.95 59.32 2kup s SER 123 Cb -0.00 -2.64 -0.00 0.00 -1.71 0.00 0.00 66.02 61.67 2kup s SER 123 CO 0.01 -0.37 -0.14 -1.00 1.20 0.00 0.00 173.24 172.94 2kup s HIS 124 N -1.09 1.36 0.72 3.44 3.76 -1.26 -4.90 115.29 117.31 2kup s HIS 124 Ca 0.47 -0.34 -0.11 0.00 -0.15 0.00 0.00 55.06 54.93 2kup s HIS 124 Cb -0.36 -0.92 0.02 0.00 1.11 0.00 0.00 32.58 32.43 2kup s HIS 124 CO 0.47 -0.11 1.07 -1.25 -0.85 0.00 0.00 174.74 174.07 2kup s PRO 125 N 0.00 2.71 0.70 8.40 0.04 -1.26 -5.05 135.00 140.55 2kup s PRO 125 Ca -0.01 0.93 -0.01 0.00 0.04 0.00 0.00 61.00 61.95 2kup s PRO 125 Cb -0.09 -1.97 0.14 0.00 0.04 0.00 0.00 34.50 32.62 2kup s PRO 125 CO 0.01 -1.25 0.97 0.00 0.04 0.00 0.00 177.00 176.76 2kup n ALA 126 N -3.23 0.14 -2.48 8.56 0.00 -1.26 -4.92 120.51 117.33 2kup n ALA 126 Ca 0.08 -1.87 -0.24 0.00 0.00 0.00 0.00 53.44 51.40 2kup n ALA 126 Cb 0.54 0.30 -0.10 0.00 0.00 0.00 0.00 19.45 20.19 2kup n ALA 126 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 2kup s GLU 127 N -5.02 1.69 0.13 0.00 -1.05 -1.26 -5.14 118.70 108.05 2kup s GLU 127 Ca 0.64 -1.81 0.07 0.00 -0.15 0.00 0.00 54.97 53.71 2kup s GLU 127 Cb -0.04 -1.67 -0.04 0.00 -0.44 0.00 0.00 34.13 31.95 2kup s GLU 127 CO 0.42 0.24 -0.06 -0.51 0.95 0.00 0.00 175.26 176.31 2kup s LEU 128 N -3.52 3.19 0.28 1.83 1.43 -1.26 -5.15 118.68 115.48 2kup s LEU 128 Ca 0.30 -0.36 0.04 0.00 -1.03 0.00 0.00 54.13 53.07 2kup s LEU 128 Cb -0.02 -1.92 -0.03 0.00 0.03 0.00 0.00 46.19 44.25 2kup s LEU 128 CO 0.15 0.15 0.43 1.51 0.23 0.00 0.00 176.35 178.82 2kup s ASP 129 N -2.47 6.29 0.22 2.29 -4.77 -1.26 -5.14 116.67 111.83 2kup s ASP 129 Ca 0.24 0.19 -0.02 0.00 -3.30 0.00 0.00 52.55 49.66 2kup s ASP 129 Cb -0.11 -1.89 -0.05 0.00 -1.09 0.00 0.00 42.92 39.79 2kup s ASP 129 CO 0.16 -0.17 0.42 -1.48 0.70 0.00 0.00 175.17 174.80 2kup s LEU 130 N -4.11 4.20 0.47 2.11 0.05 -1.26 -5.10 118.68 115.03 2kup s LEU 130 Ca 0.37 0.48 -0.20 0.00 0.05 0.00 0.00 54.13 54.82 2kup s LEU 130 Cb -0.09 -3.25 -0.09 0.00 -2.05 0.00 0.00 46.19 40.70 2kup s LEU 130 CO 0.32 -0.07 0.99 -2.16 -0.55 0.00 0.00 176.35 174.88 2kup s PRO 131 N -3.32 3.98 -0.10 1.48 0.04 -1.26 -5.07 135.00 130.76 2kup s PRO 131 Ca 0.40 1.19 -0.09 0.00 0.04 0.00 0.00 61.00 62.54 2kup s PRO 131 Cb -0.11 -2.13 -0.04 0.00 0.04 0.00 0.00 34.50 32.25 2kup s PRO 131 CO 0.29 -0.25 0.20 0.50 0.04 0.00 0.00 177.00 177.78 2kup s ARG 132 N -3.36 3.59 0.44 4.56 3.52 -1.26 -5.11 118.95 121.34 2kup s ARG 132 Ca 0.64 -0.01 -0.21 0.00 -0.13 0.00 0.00 55.73 56.02 2kup s ARG 132 Cb -0.12 -3.21 -0.10 0.00 -1.56 0.00 0.00 34.95 29.96 2kup s ARG 132 CO 0.19 0.73 1.00 0.00 -0.81 0.00 0.00 175.30 176.41 2kup s ALA 133 N -0.95 2.98 1.06 6.12 0.00 -1.26 -5.08 121.76 124.63 2kup s ALA 133 Ca 0.17 0.54 -0.16 0.00 0.00 0.00 0.00 51.96 52.50 2kup s ALA 133 Cb -0.13 -3.21 0.22 0.00 0.00 0.00 0.00 23.12 20.00 2kup s ALA 133 CO 0.06 -0.10 1.18 -1.25 0.00 0.00 0.00 175.76 175.65 2kup s PRO 134 N -3.05 -0.07 0.07 0.00 0.04 -1.26 -5.11 135.00 125.62 2kup s PRO 134 Ca 0.63 -0.07 0.07 0.00 0.04 0.00 0.00 61.00 61.67 2kup s PRO 134 Cb -0.14 -1.73 -0.03 0.00 0.04 0.00 0.00 34.50 32.64 2kup s PRO 134 CO 0.18 -2.95 -0.19 -0.65 0.04 0.00 0.00 177.00 173.44 2kup s GLN 135 N -5.51 1.12 0.58 4.56 -1.52 -1.26 -5.15 119.66 112.49 2kup s GLN 135 Ca 0.70 -1.00 -0.17 0.00 -1.95 0.00 0.00 55.36 52.94 2kup s GLN 135 Cb -0.09 -1.27 -0.04 0.00 -0.22 0.00 0.00 33.01 31.39 2kup s GLN 135 CO 0.55 0.31 1.08 -1.25 -0.25 0.00 0.00 175.29 175.72 2kup s PRO 136 N -1.54 3.29 1.02 2.91 0.04 -1.26 -5.06 135.00 134.39 2kup s PRO 136 Ca 0.05 1.38 -0.16 0.00 0.04 0.00 0.00 61.00 62.31 2kup s PRO 136 Cb -0.09 -2.02 0.20 0.00 0.04 0.00 0.00 34.50 32.63 2kup s PRO 136 CO 0.03 -0.86 1.18 -1.25 0.04 0.00 0.00 177.00 176.14 2kup s PRO 137 N -3.73 0.26 0.15 0.56 0.04 -1.26 -5.12 135.00 125.91 2kup s PRO 137 Ca 0.67 -0.03 -0.12 0.00 0.04 0.00 0.00 61.00 61.56 2kup s PRO 137 Cb -0.19 -1.77 0.01 0.00 0.04 0.00 0.00 34.50 32.59 2kup s PRO 137 CO 0.32 -2.73 0.35 0.54 0.04 0.00 0.00 177.00 175.52 2kup s ASN 138 N -4.24 -0.07 0.27 6.66 2.20 -1.26 -5.19 114.94 113.31 2kup s ASN 138 Ca 0.69 -0.63 -0.18 0.00 -0.94 0.00 0.00 52.86 51.80 2kup s ASN 138 Cb -0.10 0.46 0.01 0.00 -2.00 0.00 0.00 41.25 39.62 2kup s ASN 138 CO 0.54 -0.90 0.63 0.00 -2.94 0.00 0.00 177.10 174.44 2kup s ALA 139 N -3.90 -0.82 -0.15 3.54 0.00 -1.26 -5.18 121.76 113.99 2kup s ALA 139 Ca 0.10 -0.55 -0.07 0.00 0.00 0.00 0.00 51.96 51.44 2kup s ALA 139 Cb 0.02 0.92 0.06 0.00 0.00 0.00 0.00 23.12 24.13 2kup s ALA 139 CO -0.05 -0.97 0.36 -1.17 0.00 0.00 0.00 175.76 173.93 2kup s LEU 140 N -2.97 -0.10 0.00 0.00 2.96 -1.26 -5.18 118.68 112.13 2kup s LEU 140 Ca 0.16 0.79 -0.00 0.00 -0.22 0.00 0.00 54.13 54.85 2kup s LEU 140 Cb -0.04 1.12 0.00 0.00 0.50 0.00 0.00 46.19 47.77 2kup s LEU 140 CO 0.08 -0.20 0.00 0.61 -1.32 0.00 0.00 176.35 175.52 2kup n GLY 141 N 4.59 0.55 3.41 7.98 0.00 -1.26 -5.16 105.19 115.31 2kup n GLY 141 Ca -0.19 -1.92 -0.16 0.00 0.00 0.00 0.00 46.02 43.75 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 0.09 -0.48 0.02 1.61 5.04 -1.26 -5.18 117.35 117.19 2kup s TYR 142 Ca 0.00 0.79 0.01 0.00 -2.44 0.00 0.00 57.07 55.43 2kup s TYR 142 Cb -0.00 0.30 -0.01 0.00 0.35 0.00 0.00 41.96 42.59 2kup s TYR 142 CO 0.00 -0.53 -0.04 0.99 -1.34 0.00 0.00 175.55 174.62 2kup s THR 143 N -1.30 0.28 -0.01 4.34 2.01 -1.26 -5.17 115.64 114.54 2kup s THR 143 Ca -0.12 -0.61 0.03 0.00 0.31 0.00 0.00 61.69 61.31 2kup s THR 143 Cb -0.02 -0.33 -0.01 0.00 0.01 0.00 0.00 72.50 72.15 2kup s THR 143 CO 0.07 -0.21 -0.11 0.54 -0.69 0.00 0.00 174.62 174.22 2kup s VAL 144 N -0.81 0.87 0.40 3.82 0.11 -1.26 -5.17 120.40 118.37 2kup s VAL 144 Ca -0.07 -0.48 0.08 0.00 -2.93 0.00 0.00 61.98 58.58 2kup s VAL 144 Cb -0.06 -0.73 -0.03 0.00 -1.53 0.00 0.00 36.38 34.03 2kup s VAL 144 CO -0.00 0.24 0.33 -0.44 -3.33 0.00 0.00 175.10 171.90 2kup s SER 145 N -0.28 4.98 0.00 3.54 0.01 -1.26 -5.40 113.70 115.30 2kup s SER 145 Ca 0.04 -0.76 0.00 0.00 1.31 0.00 0.00 55.95 56.54 2kup s SER 145 Cb -0.04 -0.61 0.00 0.00 0.21 0.00 0.00 66.02 65.58 2kup s SER 145 CO -0.00 -0.59 0.00 -1.54 0.41 0.00 0.00 173.24 171.51