#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 -0.55 0.13 1.61 1.04 -1.26 -1.00 113.70 113.67 2kup s SER 2 Ca 0.00 0.13 -0.25 0.00 0.48 0.00 0.00 55.95 56.30 2kup s SER 2 Cb 0.00 0.55 0.07 0.00 0.10 0.00 0.00 66.02 66.73 2kup s SER 2 CO 0.00 -0.84 0.90 -0.55 0.98 0.00 0.00 173.24 173.73 2kup s SER 3 N -2.41 -0.25 0.15 7.02 0.15 -1.26 -4.47 113.70 112.64 2kup s SER 3 Ca -0.00 -0.31 -0.24 0.00 0.70 0.00 0.00 55.95 56.09 2kup s SER 3 Cb -0.01 0.50 0.08 0.00 -1.71 0.00 0.00 66.02 64.87 2kup s SER 3 CO -0.08 -0.89 1.04 -0.83 1.20 0.00 0.00 173.24 173.67 2kup s GLY 4 N -2.83 -0.07 -0.26 9.45 0.00 -1.26 -5.11 107.32 107.23 2kup s GLY 4 Ca 0.10 -0.06 -0.19 0.00 0.00 0.00 0.00 44.72 44.57 2kup s GLY 4 CO -0.01 1.31 0.67 -0.45 0.00 0.00 0.00 173.10 174.62 2kup s SER 5 N -3.19 -0.82 -0.25 1.64 0.15 -1.26 -5.18 113.70 104.80 2kup s SER 5 Ca 0.18 1.41 -0.27 0.00 0.70 0.00 0.00 55.95 57.97 2kup s SER 5 Cb -0.01 1.34 0.13 0.00 -1.71 0.00 0.00 66.02 65.77 2kup s SER 5 CO 0.03 -0.24 1.08 -0.44 1.20 0.00 0.00 173.24 174.88 2kup s SER 6 N 1.10 -0.36 0.88 5.45 0.01 -1.26 -5.14 113.70 114.38 2kup s SER 6 Ca -0.06 0.60 0.00 0.00 1.31 0.00 0.00 55.95 57.80 2kup s SER 6 Cb -0.05 0.58 0.00 0.00 0.21 0.00 0.00 66.02 66.76 2kup s SER 6 CO -0.11 -0.19 0.00 0.61 0.41 0.00 0.00 173.24 173.96 2kup n GLY 7 N 1.62 1.98 3.60 3.44 0.00 -1.26 -4.65 105.19 109.92 2kup n GLY 7 Ca -0.11 -0.53 -0.34 0.00 0.00 0.00 0.00 46.02 45.04 2kup n GLY 7 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2kup s LEU 8 N 0.00 3.63 0.24 0.99 1.43 -1.26 -5.12 118.68 118.59 2kup s LEU 8 Ca 0.00 0.03 -0.15 0.00 -1.03 0.00 0.00 54.13 52.98 2kup s LEU 8 Cb 0.00 -1.90 -0.08 0.00 0.03 0.00 0.00 46.19 44.24 2kup s LEU 8 CO 0.00 0.20 0.66 0.54 0.23 0.00 0.00 176.35 177.98 2kup s ASN 9 N 0.21 6.85 0.34 2.29 2.20 -1.26 -5.07 114.94 120.50 2kup s ASN 9 Ca 0.02 1.22 -0.27 0.00 -0.94 0.00 0.00 52.86 52.89 2kup s ASN 9 Cb -0.13 -2.35 -0.09 0.00 -2.00 0.00 0.00 41.25 36.68 2kup s ASN 9 CO 0.01 -0.04 1.15 0.00 -2.94 0.00 0.00 177.10 175.28 2kup s ARG 10 N -2.42 4.36 -0.11 3.55 3.03 -1.26 -5.06 118.95 121.04 2kup s ARG 10 Ca 0.46 1.85 -0.29 0.00 2.03 0.00 0.00 55.73 59.78 2kup s ARG 10 Cb -0.13 -2.94 0.07 0.00 -1.03 0.00 0.00 34.95 30.92 2kup s ARG 10 CO 0.19 -0.05 0.68 -0.51 -1.13 0.00 0.00 175.30 174.48 2kup s ASP 11 N -0.97 -0.67 -1.78 -2.89 1.01 -1.26 -4.98 116.67 105.14 2kup s ASP 11 Ca 0.51 0.90 0.00 0.00 0.71 0.00 0.00 52.55 54.67 2kup s ASP 11 Cb -0.32 0.79 0.00 0.00 1.01 0.00 0.00 42.92 44.41 2kup s ASP 11 CO 0.41 -0.50 0.00 -0.24 0.21 0.00 0.00 175.17 175.05 2kup n SER 12 N 1.44 -5.24 -4.69 0.27 2.88 -1.26 -4.91 113.62 102.11 2kup n SER 12 Ca -0.18 0.26 -0.44 0.00 -1.33 0.00 0.00 58.87 57.18 2kup n SER 12 Cb 0.56 -4.32 -0.04 0.00 -0.75 0.00 0.00 64.21 59.67 2kup n SER 12 CO 0.00 0.00 0.00 0.52 -1.23 0.00 0.00 175.04 174.33 2kup n VAL 13 N -3.11 0.14 -2.07 2.46 0.31 -1.26 -4.97 118.33 109.83 2kup n VAL 13 Ca -0.20 -0.02 -0.36 0.00 -0.01 0.00 0.00 64.34 63.75 2kup n VAL 13 Cb 0.63 -1.88 0.02 0.00 -0.91 0.00 0.00 33.84 31.70 2kup n VAL 13 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 2kup s PRO 14 N 1.71 3.18 0.00 5.55 0.04 -1.26 -4.92 135.00 139.31 2kup s PRO 14 Ca 0.79 1.84 0.04 0.00 0.04 0.00 0.00 61.00 63.71 2kup s PRO 14 Cb -0.56 -2.06 0.19 0.00 0.04 0.00 0.00 34.50 32.11 2kup s PRO 14 CO 0.37 -1.04 1.05 -0.40 0.04 0.00 0.00 177.00 177.02 2kup n ASP 15 N -1.29 0.00 -0.16 6.66 5.75 -1.26 -2.54 116.55 123.71 2kup n ASP 15 Ca 0.12 0.38 0.08 0.00 -0.01 0.00 0.00 54.79 55.35 2kup n ASP 15 Cb 0.49 -0.40 0.11 0.00 -1.03 0.00 0.00 41.12 40.29 2kup n ASP 15 CO 0.00 0.00 0.00 -0.46 -0.11 0.00 0.00 177.20 176.63 2kup n ASN 16 N -1.40 1.87 -4.64 -1.12 6.94 -1.26 -4.73 115.26 110.92 2kup n ASN 16 Ca 0.01 -2.87 -0.42 0.00 -0.02 0.00 0.00 54.58 51.28 2kup n ASN 16 Cb 0.04 -0.38 -0.00 0.00 -2.36 0.00 0.00 39.78 37.08 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 -1.15 1.64 0.57 -2.53 -0.00 -1.05 -4.92 115.22 107.79 2kup n HIS 17 Ca 0.13 0.59 0.09 0.00 0.46 0.00 0.00 57.72 58.98 2kup n HIS 17 Cb 0.65 -2.31 0.37 0.00 -0.12 0.00 0.00 29.99 28.59 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 0.40 0.02 0.00 1.57 -0.04 -1.26 -3.92 135.00 131.77 2kup n PRO 18 Ca 0.08 0.22 0.00 0.00 -0.04 0.00 0.00 63.50 63.76 2kup n PRO 18 Cb 0.36 -1.53 0.00 0.00 -0.04 0.00 0.00 33.50 32.29 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 -1.57 0.00 -4.93 0.52 -2.24 -1.26 -5.05 114.28 99.74 2kup n THR 19 Ca 0.04 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.49 2kup n THR 19 Cb 0.20 0.19 -0.14 0.00 -2.10 0.00 0.00 70.33 68.48 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 -1.16 2.89 -0.10 -0.78 3.01 -1.25 -3.05 119.74 119.29 2kup s LYS 20 Ca 0.00 -0.74 -0.00 0.00 -1.01 0.00 0.00 55.97 54.22 2kup s LYS 20 Cb 0.00 -2.43 0.02 0.00 -1.01 0.00 0.00 37.83 34.41 2kup s LYS 20 CO 0.00 0.39 -0.06 -0.06 0.51 0.00 0.00 175.35 176.14 2kup s PHE 21 N -0.14 1.23 0.29 3.18 0.40 -0.02 -4.02 117.98 118.90 2kup s PHE 21 Ca -0.02 -0.55 -0.29 0.00 -0.60 0.00 0.00 56.93 55.48 2kup s PHE 21 Cb -0.14 -1.08 -0.09 0.00 0.51 0.00 0.00 43.02 42.22 2kup s PHE 21 CO 0.04 -0.43 1.08 0.15 0.70 0.00 0.00 175.22 176.75 2kup s LYS 22 N 1.66 4.58 0.12 0.44 3.01 -1.26 -0.54 119.74 127.77 2kup s LYS 22 Ca 0.03 1.74 -0.07 0.00 -1.01 0.00 0.00 55.97 56.66 2kup s LYS 22 Cb -0.13 -3.10 -0.02 0.00 -1.01 0.00 0.00 37.83 33.58 2kup s LYS 22 CO -0.06 0.18 0.18 0.14 0.51 0.00 0.00 175.35 176.30 2kup s VAL 23 N -1.24 0.11 -0.08 3.17 -7.23 0.06 -4.72 120.40 110.47 2kup s VAL 23 Ca 0.46 -1.47 -0.03 0.00 -1.81 0.00 0.00 61.98 59.13 2kup s VAL 23 Cb -0.30 -1.70 0.05 0.00 0.56 0.00 0.00 36.38 34.98 2kup s VAL 23 CO 0.38 -0.50 0.17 -0.89 -0.31 0.00 0.00 175.10 173.95 2kup s THR 24 N -3.95 -0.21 0.22 5.32 2.01 -1.07 -0.99 115.64 116.98 2kup s THR 24 Ca 0.14 0.29 -0.31 0.00 0.31 0.00 0.00 61.69 62.13 2kup s THR 24 Cb 0.05 -0.30 -0.10 0.00 0.01 0.00 0.00 72.50 72.16 2kup s THR 24 CO -0.04 0.12 1.51 0.21 -0.69 0.00 0.00 174.62 175.73 2kup s ASN 25 N 1.95 6.60 0.11 3.53 3.04 -0.08 -0.89 114.94 129.19 2kup s ASN 25 Ca -0.01 2.67 0.04 0.00 0.04 0.00 0.00 52.86 55.60 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 -0.06 -0.77 -0.10 0.68 -3.04 0.00 0.00 177.10 173.80 2kup s VAL 26 N 0.49 0.99 0.00 -5.21 -7.23 0.09 -1.08 120.40 108.45 2kup s VAL 26 Ca 0.64 -1.71 0.00 0.00 -1.81 0.00 0.00 61.98 59.10 2kup s VAL 26 Cb -0.43 -1.45 0.00 0.00 0.56 0.00 0.00 36.38 35.06 2kup s VAL 26 CO 0.38 -0.59 0.00 -0.90 -0.31 0.00 0.00 175.10 173.69 2kup n ASP 27 N 0.43 0.00 -0.09 4.85 5.75 -1.14 -4.34 116.55 122.01 2kup n ASP 27 Ca -0.15 -0.55 0.05 0.00 -0.01 0.00 0.00 54.79 54.12 2kup n ASP 27 Cb 0.58 0.00 0.38 0.00 -1.03 0.00 0.00 41.12 41.06 2kup n ASP 27 CO 0.00 0.00 0.00 0.44 -0.11 0.00 0.00 177.20 177.53 2kup h ASP 28 N 0.00 0.57 1.22 -1.12 3.32 -2.00 -2.52 116.42 115.89 2kup h ASP 28 Ca 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.04 2kup h ASP 28 Cb 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 39.41 2kup h ASP 28 CO 0.00 0.40 -0.08 -0.62 -1.72 0.00 0.00 179.24 177.22 2kup n GLU 29 N -4.46 0.17 -1.01 3.56 1.02 -1.26 -4.94 120.64 113.72 2kup n GLU 29 Ca 0.06 0.12 -0.00 0.00 -0.02 0.00 0.00 57.16 57.32 2kup n GLU 29 Cb 0.12 -1.68 -0.00 0.00 -0.02 0.00 0.00 31.44 29.85 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 1.38 0.42 3.80 0.62 0.00 -0.95 -5.06 105.19 105.41 2kup n GLY 30 Ca 0.06 -0.85 -0.34 0.00 0.00 0.00 0.00 46.02 44.89 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 -2.01 3.96 -0.18 1.61 -7.23 -1.26 -4.78 120.40 110.51 2kup s VAL 31 Ca 0.00 1.20 -0.23 0.00 -1.81 0.00 0.00 61.98 61.15 2kup s VAL 31 Cb 0.00 -3.49 -0.02 0.00 0.56 0.00 0.00 36.38 33.43 2kup s VAL 31 CO 0.00 -0.28 0.71 -1.61 -0.31 0.00 0.00 175.10 173.62 2kup s GLU 32 N -3.26 4.26 -0.21 4.82 2.02 -1.26 -2.89 118.70 122.18 2kup s GLU 32 Ca 0.66 0.79 -0.11 0.00 0.02 0.00 0.00 54.97 56.33 2kup s GLU 32 Cb -0.14 -3.57 -0.09 0.00 0.10 0.00 0.00 34.13 30.43 2kup s GLU 32 CO 0.19 -0.25 -0.27 1.28 0.02 0.00 0.00 175.26 176.22 2kup n LEU 33 N 5.03 1.49 -3.68 1.80 4.77 -0.24 -5.02 117.00 121.15 2kup n LEU 33 Ca 0.01 0.26 -0.10 0.00 -0.03 0.00 0.00 56.01 56.15 2kup n LEU 33 Cb 0.49 -0.62 -0.09 0.00 -2.33 0.00 0.00 43.42 40.87 2kup n LEU 33 CO 0.46 0.43 0.18 -0.83 -1.33 0.00 0.00 177.39 176.31 2kup s GLY 34 N -5.38 -0.44 0.32 -0.72 0.00 -1.23 -5.01 107.32 94.85 2kup s GLY 34 Ca -0.29 1.80 -0.16 0.00 0.00 0.00 0.00 44.72 46.07 2kup s GLY 34 CO 0.37 1.82 0.75 -1.35 0.00 0.00 0.00 173.10 174.68 2kup s SER 35 N 1.21 6.81 0.23 1.64 1.04 -1.26 -0.91 113.70 122.46 2kup s SER 35 Ca -0.07 1.32 -0.22 0.00 0.48 0.00 0.00 55.95 57.45 2kup s SER 35 Cb -0.06 -2.39 0.05 0.00 0.10 0.00 0.00 66.02 63.72 2kup s SER 35 CO -0.12 -0.19 0.85 -0.83 0.98 0.00 0.00 173.24 173.93 2kup s GLY 36 N -2.21 -0.08 -0.21 7.32 0.00 -0.16 -4.69 107.32 107.30 2kup s GLY 36 Ca 0.54 -0.18 -0.03 0.00 0.00 0.00 0.00 44.72 45.04 2kup s GLY 36 CO 0.17 0.12 -0.07 0.14 0.00 0.00 0.00 173.10 173.47 2kup s VAL 37 N -3.33 3.16 -0.02 1.40 1.01 0.34 -0.76 120.40 122.20 2kup s VAL 37 Ca 0.13 -0.57 -0.24 0.00 0.00 0.00 0.00 61.98 61.30 2kup s VAL 37 Cb -0.04 -2.42 -0.04 0.00 0.00 0.00 0.00 36.38 33.88 2kup s VAL 37 CO 0.05 0.44 0.72 -0.32 0.00 0.00 0.00 175.10 176.00 2kup s MET 38 N 1.41 4.45 -0.07 2.72 1.75 0.30 -1.06 119.30 128.80 2kup s MET 38 Ca 0.05 0.94 0.02 0.00 -1.25 0.00 0.00 55.69 55.45 2kup s MET 38 Cb -0.14 -3.41 0.01 0.00 2.84 0.00 0.00 34.83 34.14 2kup s MET 38 CO -0.05 0.17 -0.12 -2.00 -0.65 0.00 0.00 175.02 172.37 2kup s GLU 39 N 0.42 1.67 -0.20 4.11 2.12 0.17 -0.84 118.70 126.15 2kup s GLU 39 Ca 0.38 -0.39 -0.06 0.00 0.36 0.00 0.00 54.97 55.25 2kup s GLU 39 Cb -0.19 -1.42 -0.03 0.00 0.26 0.00 0.00 34.13 32.75 2kup s GLU 39 CO 0.20 -0.01 0.03 -0.51 -0.54 0.00 0.00 175.26 174.43 2kup s LEU 40 N 0.80 3.47 0.26 2.70 1.02 -1.17 -1.15 118.68 124.60 2kup s LEU 40 Ca -0.12 -0.12 0.03 0.00 0.02 0.00 0.00 54.13 53.94 2kup s LEU 40 Cb -0.15 -1.89 -0.05 0.00 0.02 0.00 0.00 46.19 44.11 2kup s LEU 40 CO 0.02 0.08 0.05 0.42 0.02 0.00 0.00 176.35 176.94 2kup s THR 41 N 0.93 0.90 -0.88 5.49 -4.23 -1.09 -4.95 115.64 111.80 2kup s THR 41 Ca 0.02 -2.01 0.10 0.00 -1.18 0.00 0.00 61.69 58.63 2kup s THR 41 Cb -0.14 -2.56 0.09 0.00 1.34 0.00 0.00 72.50 71.23 2kup s THR 41 CO 0.02 -0.13 1.32 0.00 -0.54 0.00 0.00 174.62 175.30 2kup n GLN 42 N -0.50 0.03 -0.08 3.99 3.00 -1.26 -3.35 117.38 119.21 2kup n GLN 42 Ca -0.03 0.40 -0.21 0.00 -0.01 0.00 0.00 57.00 57.16 2kup n GLN 42 Cb 0.65 -1.58 -0.12 0.00 0.00 0.00 0.00 30.24 29.19 2kup n GLN 42 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.06 177.49 2kup n SER 43 N -1.64 2.02 -3.62 1.08 7.64 -1.26 -4.11 113.62 113.73 2kup n SER 43 Ca 0.02 0.08 0.03 0.00 1.01 0.00 0.00 58.87 60.00 2kup n SER 43 Cb 0.10 -0.65 -0.00 0.00 -1.01 0.00 0.00 64.21 62.64 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 -2.52 0.21 0.05 1.43 -1.05 -1.21 -4.62 118.70 110.99 2kup s GLU 44 Ca -0.31 -0.12 -0.22 0.00 -0.15 0.00 0.00 54.97 54.17 2kup s GLU 44 Cb 0.09 0.07 -0.06 0.00 -0.44 0.00 0.00 34.13 33.79 2kup s GLU 44 CO 0.64 -0.10 0.66 -0.51 0.95 0.00 0.00 175.26 176.90 2kup s LEU 45 N -3.10 4.47 -0.04 1.83 1.43 -0.59 -2.68 118.68 120.00 2kup s LEU 45 Ca 0.16 1.32 0.01 0.00 -1.03 0.00 0.00 54.13 54.60 2kup s LEU 45 Cb 0.06 -3.04 0.02 0.00 0.03 0.00 0.00 46.19 43.25 2kup s LEU 45 CO -0.05 0.13 -0.05 -0.69 0.23 0.00 0.00 176.35 175.93 2kup s VAL 46 N -0.49 0.52 -0.20 -1.59 1.01 -0.30 -1.65 120.40 117.71 2kup s VAL 46 Ca 0.33 -0.14 -0.10 0.00 0.00 0.00 0.00 61.98 62.08 2kup s VAL 46 Cb -0.20 -0.54 -0.05 0.00 0.00 0.00 0.00 36.38 35.60 2kup s VAL 46 CO 0.20 0.21 0.12 -0.76 0.00 0.00 0.00 175.10 174.88 2kup s LEU 47 N 0.78 4.17 -0.16 3.92 1.43 -0.07 -0.65 118.68 128.11 2kup s LEU 47 Ca -0.10 0.22 -0.05 0.00 -1.03 0.00 0.00 54.13 53.16 2kup s LEU 47 Cb -0.13 -2.08 -0.03 0.00 0.03 0.00 0.00 46.19 43.97 2kup s LEU 47 CO 0.00 0.18 0.01 -1.00 0.23 0.00 0.00 176.35 175.78 2kup s HIS 48 N 0.35 3.15 0.06 0.29 3.76 -0.22 -2.88 115.29 119.80 2kup s HIS 48 Ca 0.08 -0.05 0.03 0.00 -0.15 0.00 0.00 55.06 54.96 2kup s HIS 48 Cb -0.11 -1.99 -0.03 0.00 1.11 0.00 0.00 32.58 31.57 2kup s HIS 48 CO -0.02 0.13 -0.08 -0.51 -0.85 0.00 0.00 174.74 173.41 2kup s LEU 49 N 0.16 2.30 -0.28 0.89 1.02 -1.26 -0.50 118.68 121.01 2kup s LEU 49 Ca 0.02 -0.63 -0.29 0.00 0.02 0.00 0.00 54.13 53.25 2kup s LEU 49 Cb -0.13 -0.20 -0.02 0.00 0.02 0.00 0.00 46.19 45.86 2kup s LEU 49 CO 0.02 -0.23 1.63 -2.28 0.02 0.00 0.00 176.35 175.51 2kup s HIS 50 N -1.72 2.07 -0.79 0.29 5.65 -1.26 -3.96 115.29 115.56 2kup s HIS 50 Ca -0.05 0.59 0.00 0.00 0.25 0.00 0.00 55.06 55.85 2kup s HIS 50 Cb -0.08 -4.07 0.00 0.00 -1.18 0.00 0.00 32.58 27.26 2kup s HIS 50 CO -0.00 -2.78 0.00 0.54 -0.65 0.00 0.00 174.74 171.85 2kup n ARG 51 N 7.93 -1.80 -4.15 2.88 5.12 -1.26 -4.98 116.66 120.40 2kup n ARG 51 Ca 0.20 0.76 -0.22 0.00 -1.93 0.00 0.00 57.85 56.65 2kup n ARG 51 Cb 0.46 -5.19 -0.05 0.00 -1.16 0.00 0.00 32.46 26.52 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 -2.61 2.73 0.31 5.56 1.81 -1.25 -5.11 118.95 120.39 2kup s ARG 52 Ca 0.00 -1.18 -0.29 0.00 -1.72 0.00 0.00 55.73 52.54 2kup s ARG 52 Cb 0.00 -2.44 -0.11 0.00 -0.45 0.00 0.00 34.95 31.95 2kup s ARG 52 CO 0.00 0.37 1.50 -1.21 -0.68 0.00 0.00 175.30 175.27 2kup s GLU 53 N -3.80 4.18 0.61 3.54 2.02 -1.26 -4.68 118.70 119.29 2kup s GLU 53 Ca 0.33 2.48 -0.18 0.00 0.02 0.00 0.00 54.97 57.62 2kup s GLU 53 Cb -0.07 -3.03 -0.03 0.00 0.10 0.00 0.00 34.13 31.10 2kup s GLU 53 CO 0.24 -0.51 1.15 0.00 0.02 0.00 0.00 175.26 176.16 2kup s ALA 54 N -0.47 2.54 -0.06 5.21 0.00 -1.26 -4.84 121.76 122.87 2kup s ALA 54 Ca 0.58 0.81 0.01 0.00 0.00 0.00 0.00 51.96 53.36 2kup s ALA 54 Cb -0.45 -3.39 0.02 0.00 0.00 0.00 0.00 23.12 19.30 2kup s ALA 54 CO 0.52 -1.12 -0.09 0.08 0.00 0.00 0.00 175.76 175.15 2kup s VAL 55 N -1.89 0.89 0.07 0.00 1.01 -1.14 -4.81 120.40 114.53 2kup s VAL 55 Ca 0.73 -0.31 0.08 0.00 0.00 0.00 0.00 61.98 62.47 2kup s VAL 55 Cb -0.25 -0.85 -0.03 0.00 0.00 0.00 0.00 36.38 35.24 2kup s VAL 55 CO 0.34 0.31 -0.21 -0.13 0.00 0.00 0.00 175.10 175.40 2kup s ARG 56 N 0.90 1.30 -0.06 2.72 0.52 -1.26 -0.89 118.95 122.18 2kup s ARG 56 Ca -0.11 -1.06 -0.02 0.00 -0.52 0.00 0.00 55.73 54.02 2kup s ARG 56 Cb -0.15 -1.51 0.03 0.00 0.52 0.00 0.00 34.95 33.85 2kup s ARG 56 CO 0.01 0.37 0.05 -1.58 0.02 0.00 0.00 175.30 174.17 2kup s TRP 57 N -0.96 0.16 0.46 -0.53 0.51 -0.66 -4.14 118.94 113.79 2kup s TRP 57 Ca 0.08 0.14 -0.23 0.00 -2.12 0.00 0.00 56.10 53.97 2kup s TRP 57 Cb -0.09 -0.55 -0.07 0.00 -0.81 0.00 0.00 33.47 31.95 2kup s TRP 57 CO 0.03 -0.24 1.18 -1.25 -0.51 0.00 0.00 176.95 176.16 2kup s PRO 58 N 2.14 3.72 0.57 4.98 0.04 -1.26 -1.55 135.00 143.64 2kup s PRO 58 Ca 0.05 1.82 0.27 0.00 0.04 0.00 0.00 61.00 63.17 2kup s PRO 58 Cb -0.12 -2.41 1.69 0.00 0.04 0.00 0.00 34.50 33.69 2kup s PRO 58 CO -0.04 -0.60 2.22 1.88 0.04 0.00 0.00 177.00 180.50 2kup h TYR 59 N 2.03 0.00 -0.14 0.56 0.05 -1.96 -1.39 116.97 116.12 2kup h TYR 59 Ca -0.49 0.00 0.04 0.00 0.05 0.00 0.00 58.73 58.33 2kup h TYR 59 Cb 1.25 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.99 2kup h TYR 59 CO 0.53 0.00 0.12 -0.07 -1.05 0.00 0.00 178.16 177.69 2kup h LEU 60 N 0.00 0.00 -0.03 3.88 3.38 -1.96 -2.35 115.31 118.24 2kup h LEU 60 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 2kup h LEU 60 Cb 0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.79 2kup h LEU 60 CO -0.00 0.00 -0.51 0.00 0.09 0.00 0.00 178.44 178.02 2kup s LEU 62 N -2.97 5.78 0.49 0.00 1.43 -0.88 -2.94 118.68 119.58 2kup s LEU 62 Ca 0.12 -2.84 0.30 0.00 -1.03 0.00 0.00 54.13 50.67 2kup s LEU 62 Cb 0.18 -2.31 1.02 0.00 0.03 0.00 0.00 46.19 45.11 2kup s LEU 62 CO 0.70 -0.67 1.85 0.03 0.23 0.00 0.00 176.35 178.49 2kup h ARG 63 N 7.60 0.00 -2.15 1.70 3.08 -1.84 -3.44 114.38 119.33 2kup h ARG 63 Ca 0.19 0.00 0.02 0.00 0.07 0.00 0.00 59.98 60.26 2kup h ARG 63 Cb 0.95 0.00 -0.22 0.00 0.08 0.00 0.00 29.97 30.78 2kup h ARG 63 CO 1.04 0.00 -0.15 0.50 -1.07 0.00 0.00 179.97 180.29 2kup s ARG 64 N -3.49 0.55 -0.18 0.04 3.52 -1.26 -5.06 118.95 113.08 2kup s ARG 64 Ca 0.03 1.26 -0.05 0.00 -0.13 0.00 0.00 55.73 56.85 2kup s ARG 64 Cb 0.08 0.51 0.07 0.00 -1.56 0.00 0.00 34.95 34.04 2kup s ARG 64 CO 0.57 -0.19 0.11 1.52 -0.81 0.00 0.00 175.30 176.50 2kup s TYR 65 N 2.38 0.12 0.41 5.12 1.13 -1.26 -1.27 117.35 123.98 2kup s TYR 65 Ca -0.07 -0.24 0.07 0.00 -1.41 0.00 0.00 57.07 55.43 2kup s TYR 65 Cb -0.10 -0.64 -0.05 0.00 -1.10 0.00 0.00 41.96 40.07 2kup s TYR 65 CO -0.18 -0.54 0.19 0.20 -2.51 0.00 0.00 175.55 172.71 2kup s GLY 66 N 2.17 2.32 0.05 5.49 0.00 0.05 -5.01 107.32 112.39 2kup s GLY 66 Ca 0.03 -2.10 -0.01 0.00 0.00 0.00 0.00 44.72 42.64 2kup s GLY 66 CO -0.10 -1.90 -0.02 -2.52 0.00 0.00 0.00 173.10 168.55 2kup s TYR 67 N -2.59 0.49 0.32 1.90 1.13 -1.26 -2.62 117.35 114.72 2kup s TYR 67 Ca 0.41 -1.02 -0.12 0.00 -1.41 0.00 0.00 57.07 54.94 2kup s TYR 67 Cb 0.04 -0.36 0.02 0.00 -1.10 0.00 0.00 41.96 40.55 2kup s TYR 67 CO 0.23 -0.38 0.61 0.34 -2.51 0.00 0.00 175.55 173.84 2kup s ASP 68 N -2.84 0.19 0.17 -0.18 2.15 -0.07 -5.00 116.67 111.09 2kup s ASP 68 Ca 0.06 -1.10 0.13 0.00 0.43 0.00 0.00 52.55 52.06 2kup s ASP 68 Cb 0.07 0.71 0.65 0.00 -0.30 0.00 0.00 42.92 44.05 2kup s ASP 68 CO -0.10 -1.38 1.39 -1.20 -0.17 0.00 0.00 175.17 173.71 2kup n SER 69 N -0.99 0.31 -0.41 -0.34 7.64 -1.26 -3.04 113.62 115.53 2kup n SER 69 Ca -0.03 0.63 0.00 0.00 1.01 0.00 0.00 58.87 60.48 2kup n SER 69 Cb 0.61 -0.68 0.00 0.00 -1.01 0.00 0.00 64.21 63.13 2kup n SER 69 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 2kup n ASN 70 N -1.90 0.00 -3.73 6.43 5.15 -1.26 -4.80 115.26 115.14 2kup n ASN 70 Ca -0.00 -1.22 -0.14 0.00 -0.60 0.00 0.00 54.58 52.61 2kup n ASN 70 Cb 0.04 -0.04 -0.15 0.00 -0.53 0.00 0.00 39.78 39.10 2kup n ASN 70 CO 0.00 0.00 0.00 -0.22 1.40 0.00 0.00 177.26 178.44 2kup s LEU 71 N 0.00 0.58 -0.08 1.20 1.98 -1.15 -1.40 118.68 119.81 2kup s LEU 71 Ca 0.00 0.31 0.05 0.00 -2.89 0.00 0.00 54.13 51.59 2kup s LEU 71 Cb 0.00 0.35 -0.01 0.00 0.66 0.00 0.00 46.19 47.19 2kup s LEU 71 CO 0.00 -0.17 -0.23 0.12 -1.89 0.00 0.00 176.35 174.19 2kup s PHE 72 N 1.36 2.54 -0.01 5.38 5.36 -0.20 -0.89 117.98 131.52 2kup s PHE 72 Ca -0.07 -0.79 -0.20 0.00 -0.96 0.00 0.00 56.93 54.91 2kup s PHE 72 Cb -0.12 -1.67 0.04 0.00 -0.34 0.00 0.00 43.02 40.94 2kup s PHE 72 CO -0.06 -0.26 0.43 0.45 -1.46 0.00 0.00 175.22 174.32 2kup s SER 73 N 0.03 -0.33 -0.03 6.13 0.15 -1.08 -0.46 113.70 118.11 2kup s SER 73 Ca -0.09 0.22 -0.15 0.00 0.70 0.00 0.00 55.95 56.64 2kup s SER 73 Cb -0.15 0.40 0.02 0.00 -1.71 0.00 0.00 66.02 64.58 2kup s SER 73 CO 0.06 -0.54 0.32 0.72 1.20 0.00 0.00 173.24 174.99 2kup s PHE 74 N -1.56 -0.21 -0.14 3.44 -0.12 -0.94 -0.77 117.98 117.68 2kup s PHE 74 Ca -0.11 0.35 -0.05 0.00 -0.05 0.00 0.00 56.93 57.08 2kup s PHE 74 Cb -0.03 0.10 -0.04 0.00 -0.63 0.00 0.00 43.02 42.43 2kup s PHE 74 CO 0.04 -0.37 0.04 -2.00 -0.05 0.00 0.00 175.22 172.89 2kup s GLU 75 N -1.14 3.51 0.05 1.99 2.12 -0.40 -1.33 118.70 123.50 2kup s GLU 75 Ca -0.12 -0.35 0.07 0.00 0.36 0.00 0.00 54.97 54.93 2kup s GLU 75 Cb -0.05 -3.03 -0.03 0.00 0.26 0.00 0.00 34.13 31.29 2kup s GLU 75 CO 0.04 0.50 -0.19 -1.12 -0.54 0.00 0.00 175.26 173.96 2kup s SER 76 N -0.30 2.22 0.72 -1.70 0.01 -0.70 -3.44 113.70 110.50 2kup s SER 76 Ca 0.08 -0.52 -0.09 0.00 1.31 0.00 0.00 55.95 56.72 2kup s SER 76 Cb -0.12 -0.16 0.05 0.00 0.21 0.00 0.00 66.02 66.00 2kup s SER 76 CO 0.02 0.10 1.06 -0.83 0.41 0.00 0.00 173.24 174.00 2kup s GLY 77 N -1.27 1.64 0.08 3.44 0.00 -1.15 -3.02 107.32 107.04 2kup s GLY 77 Ca 0.05 -0.71 0.13 0.00 0.00 0.00 0.00 44.72 44.19 2kup s GLY 77 CO 0.02 -0.31 1.39 -0.96 0.00 0.00 0.00 173.10 173.24 2kup n ARG 78 N -2.99 0.05 0.28 2.90 -4.01 -1.26 -2.72 116.66 108.90 2kup n ARG 78 Ca 0.07 0.40 0.17 0.00 -1.04 0.00 0.00 57.85 57.45 2kup n ARG 78 Cb 0.60 -1.62 0.69 0.00 -3.04 0.00 0.00 32.46 29.09 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 -3.43 114.38 112.02 2kup h ARG 79 Ca 0.00 0.00 -0.45 0.00 0.10 0.00 0.00 59.98 59.63 2kup h ARG 79 Cb 0.17 0.00 0.13 0.00 1.11 0.00 0.00 29.97 31.38 2kup h ARG 79 CO 0.00 0.00 0.28 0.00 0.10 0.00 0.00 179.97 180.35 2kup h GLN 81 N 0.00 1.12 0.00 0.00 4.15 -1.90 -3.23 115.11 115.25 2kup h GLN 81 Ca -0.39 -0.20 -0.09 0.00 0.77 0.00 0.00 58.65 58.74 2kup h GLN 81 Cb 1.22 -0.18 -0.02 0.00 0.21 0.00 0.00 27.48 28.71 2kup h GLN 81 CO 0.33 0.91 -1.78 0.25 -1.93 0.00 0.00 178.83 176.62 2kup n THR 82 N -4.28 0.55 -2.00 2.39 -2.24 -1.26 -5.10 114.28 102.34 2kup n THR 82 Ca 0.07 -0.60 0.00 0.00 -2.27 0.00 0.00 64.05 61.25 2kup n THR 82 Cb 0.19 -0.26 0.00 0.00 -2.10 0.00 0.00 70.33 68.16 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 1.35 -1.75 3.68 3.38 0.00 -1.22 -4.91 105.19 105.72 2kup n GLY 83 Ca -0.09 -1.68 -0.45 0.00 0.00 0.00 0.00 46.02 43.80 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 2.38 0.00 1.61 1.13 -1.25 -4.44 117.38 116.81 2kup n GLN 84 Ca 0.00 0.86 0.00 0.00 -1.94 0.00 0.00 57.00 55.92 2kup n GLN 84 Cb 0.00 -2.69 0.00 0.00 0.11 0.00 0.00 30.24 27.66 2kup n GLN 84 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2kup n GLY 85 N 3.95 1.41 3.36 1.08 0.00 -1.17 -4.99 105.19 108.83 2kup n GLY 85 Ca 0.19 -1.13 -0.33 0.00 0.00 0.00 0.00 46.02 44.75 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 2.89 -0.21 -0.61 1.01 -1.26 -1.73 121.20 119.30 2kup s ILE 86 Ca 0.00 -0.73 0.01 0.00 0.00 0.00 0.00 60.65 59.93 2kup s ILE 86 Cb 0.00 -2.19 0.05 0.00 0.01 0.00 0.00 42.46 40.33 2kup s ILE 86 CO 0.00 0.54 -0.09 -0.36 0.00 0.00 0.00 174.94 175.03 2kup s PHE 87 N 0.19 2.43 -0.05 3.97 0.08 -0.44 -4.99 117.98 119.16 2kup s PHE 87 Ca -0.09 -1.64 0.02 0.00 0.12 0.00 0.00 56.93 55.34 2kup s PHE 87 Cb -0.15 -1.63 -0.03 0.00 -0.57 0.00 0.00 43.02 40.63 2kup s PHE 87 CO 0.05 -0.75 -0.08 0.00 -0.10 0.00 0.00 175.22 174.34 2kup s ALA 88 N 1.39 2.92 -0.04 5.36 0.00 -1.26 -2.21 121.76 127.92 2kup s ALA 88 Ca -0.02 -0.93 -0.01 0.00 0.00 0.00 0.00 51.96 51.00 2kup s ALA 88 Cb -0.17 -1.16 0.03 0.00 0.00 0.00 0.00 23.12 21.82 2kup s ALA 88 CO -0.08 0.57 0.03 -0.06 0.00 0.00 0.00 175.76 176.22 2kup s PHE 89 N -0.82 0.21 0.11 0.00 0.40 0.39 -0.74 117.98 117.53 2kup s PHE 89 Ca 0.13 0.09 -0.31 0.00 -0.60 0.00 0.00 56.93 56.24 2kup s PHE 89 Cb -0.11 -0.44 -0.09 0.00 0.51 0.00 0.00 43.02 42.89 2kup s PHE 89 CO 0.02 -0.16 1.66 0.15 0.70 0.00 0.00 175.22 177.59 2kup s LYS 90 N 1.52 4.19 -0.29 0.44 1.02 -0.07 -1.03 119.74 125.52 2kup s LYS 90 Ca -0.03 2.39 -0.15 0.00 0.02 0.00 0.00 55.97 58.20 2kup s LYS 90 Cb -0.13 -3.44 0.14 0.00 -0.52 0.00 0.00 37.83 33.88 2kup s LYS 90 CO -0.03 -0.71 0.93 0.00 -0.92 0.00 0.00 175.35 174.61 2kup h SER 92 N 6.68 0.59 -0.52 0.00 0.87 -1.85 -3.04 113.55 116.27 2kup h SER 92 Ca -0.24 -0.47 -0.28 0.00 -1.23 0.00 0.00 61.79 59.56 2kup h SER 92 Cb 1.17 -0.17 -0.16 0.00 -0.44 0.00 0.00 62.40 62.80 2kup h SER 92 CO 0.16 0.94 0.36 0.54 -0.53 0.00 0.00 176.83 178.29 2kup n ARG 93 N -4.39 1.68 -0.28 2.24 1.74 -1.26 -4.60 116.66 111.78 2kup n ARG 93 Ca -0.05 -1.59 0.14 0.00 -0.77 0.00 0.00 57.85 55.58 2kup n ARG 93 Cb 0.42 -1.62 0.39 0.00 -1.02 0.00 0.00 32.46 30.63 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 1.48 1.88 -0.23 7.54 0.00 -1.82 -1.38 119.26 126.72 2kup h ALA 94 Ca 0.33 0.03 -0.15 0.00 0.00 0.00 0.00 54.91 55.12 2kup h ALA 94 Cb 1.84 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.53 2kup h ALA 94 CO 0.61 -0.15 -0.49 1.49 0.00 0.00 0.00 179.25 180.71 2kup h GLU 95 N 0.65 0.63 -0.57 0.00 4.81 -1.81 -0.88 114.58 117.41 2kup h GLU 95 Ca 0.48 -0.36 -0.05 0.00 -0.13 0.00 0.00 59.36 59.29 2kup h GLU 95 Cb 0.85 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.24 2kup h GLU 95 CO -0.24 0.97 0.14 0.93 -0.73 0.00 0.00 179.01 180.09 2kup h GLU 96 N 0.50 0.91 -0.16 1.92 4.39 -1.69 -0.78 114.58 119.66 2kup h GLU 96 Ca 0.02 -0.22 0.00 0.00 0.34 0.00 0.00 59.36 59.51 2kup h GLU 96 Cb 1.03 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 29.55 2kup h GLU 96 CO 0.10 0.84 0.10 0.82 -1.16 0.00 0.00 179.01 179.72 2kup h ILE 97 N 0.81 1.04 -0.97 3.13 2.04 -1.19 -0.83 117.51 121.55 2kup h ILE 97 Ca 0.18 -0.07 0.04 0.00 1.00 0.00 0.00 64.86 66.01 2kup h ILE 97 Cb 0.34 0.81 -0.06 0.00 -0.74 0.00 0.00 36.82 37.17 2kup h ILE 97 CO 0.00 0.04 0.63 0.15 0.00 0.00 0.00 178.15 178.97 2kup h PHE 98 N 0.21 1.18 -0.03 1.37 3.57 -0.97 0.06 116.94 122.34 2kup h PHE 98 Ca 0.06 0.03 -0.16 0.00 3.53 0.00 0.00 57.97 61.43 2kup h PHE 98 Cb -0.02 -0.39 -0.01 0.00 2.79 0.00 0.00 35.95 38.31 2kup h PHE 98 CO -0.07 0.67 -0.71 -0.91 -2.23 0.00 0.00 178.31 175.06 2kup h ASN 99 N 1.21 0.18 0.20 0.41 2.35 -0.99 -3.30 115.58 115.64 2kup h ASN 99 Ca 0.39 -0.12 -0.29 0.00 -0.55 0.00 0.00 56.30 55.73 2kup h ASN 99 Cb 0.02 -0.05 0.03 0.00 0.05 0.00 0.00 38.32 38.36 2kup h ASN 99 CO -0.13 0.83 -1.23 0.25 -1.65 0.00 0.00 177.43 175.50 2kup h LEU 100 N 0.10 0.81 -0.44 1.61 6.46 -0.65 -3.36 115.31 119.83 2kup h LEU 100 Ca -0.02 -0.75 0.09 0.00 -0.12 0.00 0.00 57.88 57.08 2kup h LEU 100 Cb 1.26 -0.25 -0.10 0.00 -0.73 0.00 0.00 40.66 40.84 2kup h LEU 100 CO 0.10 1.56 -0.26 -0.07 -0.62 0.00 0.00 178.44 179.15 2kup h LEU 101 N 0.25 -0.90 -2.08 2.25 3.38 -1.08 -1.51 115.31 115.62 2kup h LEU 101 Ca -0.18 0.18 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 2kup h LEU 101 Cb 1.90 0.45 -0.00 0.00 0.09 0.00 0.00 40.66 43.10 2kup h LEU 101 CO 0.23 -0.28 -0.06 0.06 0.09 0.00 0.00 178.44 178.48 2kup h GLN 102 N -0.17 0.00 0.00 1.13 3.07 -1.71 -0.21 115.11 117.22 2kup h GLN 102 Ca 0.20 0.00 -0.07 0.00 0.09 0.00 0.00 58.65 58.87 2kup h GLN 102 Cb 0.50 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.05 2kup h GLN 102 CO -0.55 0.06 -0.36 0.22 0.09 0.00 0.00 178.83 178.30 2kup h ASP 103 N 0.00 0.00 0.14 0.06 3.58 -1.43 -3.19 116.42 115.58 2kup h ASP 103 Ca -0.00 0.00 -0.35 0.00 0.42 0.00 0.00 57.03 57.10 2kup h ASP 103 Cb 0.29 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.28 2kup h ASP 103 CO 0.01 0.36 -2.19 0.18 -2.88 0.00 0.00 179.24 174.72 2kup n LEU 104 N -3.40 0.99 -0.36 2.28 4.77 -0.68 -3.89 117.00 116.71 2kup n LEU 104 Ca 0.00 0.11 0.06 0.00 -0.03 0.00 0.00 56.01 56.15 2kup n LEU 104 Cb 0.54 0.02 0.22 0.00 -2.33 0.00 0.00 43.42 41.87 2kup n LEU 104 CO 0.37 0.58 1.23 0.24 -1.33 0.00 0.00 177.39 178.48 2kup h MET 105 N 0.01 0.98 0.00 3.23 2.86 -1.15 -0.37 114.93 120.49 2kup h MET 105 Ca -0.47 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.11 2kup h MET 105 Cb 2.11 -0.22 0.00 0.00 0.06 0.00 0.00 31.60 33.55 2kup h MET 105 CO 0.03 0.65 0.00 -0.56 1.06 0.00 0.00 176.91 178.09 2kup h GLN 106 N 1.01 0.00 0.00 1.72 -0.00 -1.72 -3.23 115.11 112.89 2kup h GLN 106 Ca 0.48 0.00 -0.07 0.00 -0.00 0.00 0.00 58.65 59.06 2kup h GLN 106 Cb 0.43 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 27.89 2kup h GLN 106 CO -0.25 0.00 -1.31 0.00 -0.00 0.00 0.00 178.83 177.27 2kup s ASN 108 N -5.38 0.90 -0.42 0.00 3.04 -0.43 -4.60 114.94 108.05 2kup s ASN 108 Ca -0.03 0.78 -0.02 0.00 0.04 0.00 0.00 52.86 53.63 2kup s ASN 108 Cb 0.10 -1.13 0.00 0.00 -1.54 0.00 0.00 41.25 38.68 2kup s ASN 108 CO 0.81 -4.15 0.36 -1.20 -3.04 0.00 0.00 177.10 169.89 2kup n SER 109 N -4.80 -3.15 -3.90 -4.21 7.64 -1.26 -4.96 113.62 98.98 2kup n SER 109 Ca 0.11 -0.17 -0.42 0.00 1.01 0.00 0.00 58.87 59.40 2kup n SER 109 Cb 0.59 -1.93 0.00 0.00 -1.01 0.00 0.00 64.21 61.87 2kup n SER 109 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 2kup n ILE 110 N -3.07 3.98 -3.67 0.44 -0.00 -1.26 -4.49 119.36 111.30 2kup n ILE 110 Ca -0.01 -3.89 -0.21 0.00 -0.00 0.00 0.00 62.75 58.64 2kup n ILE 110 Cb 0.52 -2.46 0.04 0.00 -0.00 0.00 0.00 39.64 37.75 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 5.09 -1.66 0.00 4.38 3.02 -1.26 -4.87 115.26 119.96 2kup n ASN 111 Ca 0.45 -0.78 0.00 0.00 -0.03 0.00 0.00 54.58 54.22 2kup n ASN 111 Cb 0.38 -4.23 0.01 0.00 -0.61 0.00 0.00 39.78 35.33 2kup n ASN 111 CO 0.00 0.00 0.00 1.33 -2.62 0.00 0.00 177.26 175.97 2kup n VAL 112 N -4.30 1.80 -1.82 2.41 0.24 -1.26 -4.61 118.33 110.80 2kup n VAL 112 Ca -0.27 0.45 -0.43 0.00 -2.04 0.00 0.00 64.34 62.05 2kup n VAL 112 Cb 0.66 -1.45 -0.03 0.00 -1.47 0.00 0.00 33.84 31.56 2kup n VAL 112 CO 0.00 0.00 0.00 -0.04 -2.14 0.00 0.00 176.83 174.65 2kup s MET 113 N -2.91 3.47 0.21 7.34 -1.94 -1.26 -4.93 119.30 119.27 2kup s MET 113 Ca 0.00 1.89 -0.23 0.00 -1.71 0.00 0.00 55.69 55.65 2kup s MET 113 Cb 0.00 -4.23 0.05 0.00 2.01 0.00 0.00 34.83 32.66 2kup s MET 113 CO 0.01 -1.71 0.76 -2.00 -0.01 0.00 0.00 175.02 172.07 2kup s GLU 114 N 5.56 1.49 0.50 2.03 2.12 -1.26 -5.17 118.70 123.96 2kup s GLU 114 Ca 0.88 -0.76 -0.23 0.00 0.36 0.00 0.00 54.97 55.22 2kup s GLU 114 Cb -0.30 0.55 -0.07 0.00 0.26 0.00 0.00 34.13 34.56 2kup s GLU 114 CO 0.34 -0.67 1.19 -0.85 -0.54 0.00 0.00 175.26 174.73 2kup n GLU 115 N -0.43 1.55 -1.37 4.30 0.28 -1.26 -4.99 120.64 118.71 2kup n GLU 115 Ca -0.07 0.56 -0.31 0.00 -0.16 0.00 0.00 57.16 57.18 2kup n GLU 115 Cb 0.61 -2.34 0.08 0.00 1.43 0.00 0.00 31.44 31.21 2kup n GLU 115 CO 0.00 0.00 0.00 -1.25 -0.16 0.00 0.00 177.13 175.72 2kup s PRO 116 N -2.50 2.50 -0.16 3.44 0.04 -1.26 -5.06 135.00 132.00 2kup s PRO 116 Ca 0.68 1.10 -0.02 0.00 0.04 0.00 0.00 61.00 62.80 2kup s PRO 116 Cb -0.47 -1.93 -0.01 0.00 0.04 0.00 0.00 34.50 32.13 2kup s PRO 116 CO 0.53 -1.45 -0.10 0.08 0.04 0.00 0.00 177.00 176.10 2kup s VAL 117 N -2.95 3.17 0.01 -0.36 1.01 -1.26 -5.11 120.40 114.93 2kup s VAL 117 Ca 0.60 -0.60 -0.30 0.00 0.00 0.00 0.00 61.98 61.68 2kup s VAL 117 Cb -0.16 -2.38 -0.04 0.00 0.00 0.00 0.00 36.38 33.81 2kup s VAL 117 CO 0.55 0.49 1.04 -0.63 0.00 0.00 0.00 175.10 176.56 2kup s ILE 118 N 0.78 4.64 0.21 2.22 1.09 -1.26 -5.03 121.20 123.84 2kup s ILE 118 Ca -0.04 1.89 -0.30 0.00 -1.10 0.00 0.00 60.65 61.11 2kup s ILE 118 Cb -0.15 -4.21 -0.08 0.00 -1.06 0.00 0.00 42.46 36.95 2kup s ILE 118 CO 0.01 0.14 1.17 0.27 -0.10 0.00 0.00 174.94 176.44 2kup s ILE 119 N 1.04 3.55 0.68 2.92 -4.36 -1.26 -4.90 121.20 118.87 2kup s ILE 119 Ca 0.54 1.36 -0.11 0.00 -0.26 0.00 0.00 60.65 62.17 2kup s ILE 119 Cb -0.23 -3.87 -0.00 0.00 1.25 0.00 0.00 42.46 39.61 2kup s ILE 119 CO 0.28 0.24 1.06 0.42 0.24 0.00 0.00 174.94 177.19 2kup s THR 120 N -0.33 4.02 -0.21 8.37 -4.23 -0.17 -4.89 115.64 118.20 2kup s THR 120 Ca 0.51 0.66 -0.41 0.00 -1.18 0.00 0.00 61.69 61.27 2kup s THR 120 Cb -0.32 -3.57 -0.17 0.00 1.34 0.00 0.00 72.50 69.77 2kup s THR 120 CO 0.38 -0.86 1.56 -1.14 -0.54 0.00 0.00 174.62 174.02 2kup n ARG 121 N -2.98 0.83 -1.88 3.99 3.00 -1.26 -1.25 116.66 117.11 2kup n ARG 121 Ca 0.07 0.30 -0.42 0.00 -0.00 0.00 0.00 57.85 57.80 2kup n ARG 121 Cb 0.55 -1.93 -0.03 0.00 0.00 0.00 0.00 32.46 31.06 2kup n ARG 121 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.63 178.84 2kup s ASN 122 N 2.39 6.57 0.54 6.15 2.47 -1.26 -3.29 114.94 128.50 2kup s ASN 122 Ca 0.96 2.52 -0.21 0.00 0.42 0.00 0.00 52.86 56.55 2kup s ASN 122 Cb -1.14 -2.56 -0.05 0.00 -1.45 0.00 0.00 41.25 36.05 2kup s ASN 122 CO 0.63 -0.92 1.21 -0.55 -3.72 0.00 0.00 177.10 173.76 2kup s SER 123 N 2.70 5.58 0.45 -4.21 0.15 -1.26 -4.95 113.70 112.16 2kup s SER 123 Ca 0.76 2.41 -0.25 0.00 0.70 0.00 0.00 55.95 59.57 2kup s SER 123 Cb -0.40 -2.61 -0.08 0.00 -1.71 0.00 0.00 66.02 61.22 2kup s SER 123 CO 0.33 -1.33 1.35 -1.38 1.20 0.00 0.00 173.24 173.41 2kup s HIS 124 N -1.54 2.60 1.08 3.44 -3.43 -1.26 -5.03 115.29 111.15 2kup s HIS 124 Ca 0.71 1.36 -0.18 0.00 -0.80 0.00 0.00 55.06 56.16 2kup s HIS 124 Cb -0.31 -3.76 0.25 0.00 -1.43 0.00 0.00 32.58 27.33 2kup s HIS 124 CO 0.36 -2.49 1.23 -1.25 -2.00 0.00 0.00 174.74 170.58 2kup s PRO 125 N -2.47 -0.30 0.21 -0.38 0.04 -1.26 -5.12 135.00 125.72 2kup s PRO 125 Ca 0.61 -0.28 -0.05 0.00 0.04 0.00 0.00 61.00 61.33 2kup s PRO 125 Cb -0.40 -1.72 -0.03 0.00 0.04 0.00 0.00 34.50 32.39 2kup s PRO 125 CO 0.50 -3.07 0.25 0.00 0.04 0.00 0.00 177.00 174.72 2kup s ALA 126 N -3.48 0.67 0.54 8.56 0.00 -1.26 -5.16 121.76 121.63 2kup s ALA 126 Ca 0.73 -1.41 -0.21 0.00 0.00 0.00 0.00 51.96 51.08 2kup s ALA 126 Cb -0.06 1.26 -0.05 0.00 0.00 0.00 0.00 23.12 24.27 2kup s ALA 126 CO 0.54 -0.68 1.24 -1.21 0.00 0.00 0.00 175.76 175.65 2kup s GLU 127 N -4.11 3.23 0.38 0.00 2.02 -1.26 -5.06 118.70 113.90 2kup s GLU 127 Ca 0.33 1.92 0.05 0.00 0.02 0.00 0.00 54.97 57.28 2kup s GLU 127 Cb 0.04 -2.14 -0.06 0.00 0.10 0.00 0.00 34.13 32.07 2kup s GLU 127 CO 0.10 -1.02 0.04 -0.48 0.02 0.00 0.00 175.26 173.92 2kup s LEU 128 N -3.64 2.44 -0.01 1.80 -0.00 -1.26 -5.17 118.68 112.83 2kup s LEU 128 Ca 0.72 -1.42 -0.01 0.00 -0.00 0.00 0.00 54.13 53.42 2kup s LEU 128 Cb -0.32 -0.59 0.01 0.00 -0.00 0.00 0.00 46.19 45.29 2kup s LEU 128 CO 0.37 -0.60 0.03 -0.62 -0.00 0.00 0.00 176.35 175.54 2kup s ASP 129 N -3.62 0.01 0.17 1.48 2.15 -1.26 -5.16 116.67 110.45 2kup s ASP 129 Ca 0.32 0.05 -0.30 0.00 0.43 0.00 0.00 52.55 53.05 2kup s ASP 129 Cb 0.08 0.01 -0.07 0.00 -0.30 0.00 0.00 42.92 42.63 2kup s ASP 129 CO 0.15 -0.06 0.96 -1.48 -0.17 0.00 0.00 175.17 174.57 2kup s LEU 130 N 0.47 4.57 -0.05 -1.34 0.05 -1.26 -5.02 118.68 116.10 2kup s LEU 130 Ca -0.04 1.88 -0.30 0.00 0.05 0.00 0.00 54.13 55.72 2kup s LEU 130 Cb -0.05 -3.60 -0.03 0.00 -2.05 0.00 0.00 46.19 40.46 2kup s LEU 130 CO -0.01 0.04 1.13 -2.16 -0.55 0.00 0.00 176.35 174.79 2kup s PRO 131 N -0.57 4.40 0.64 1.48 0.04 -1.26 -5.02 135.00 134.72 2kup s PRO 131 Ca 0.44 1.59 -0.18 0.00 0.04 0.00 0.00 61.00 62.89 2kup s PRO 131 Cb -0.25 -3.51 -0.01 0.00 0.04 0.00 0.00 34.50 30.77 2kup s PRO 131 CO 0.31 -0.34 1.22 0.50 0.04 0.00 0.00 177.00 178.73 2kup s ARG 132 N 1.87 2.67 0.46 4.56 3.52 -1.26 -4.96 118.95 125.81 2kup s ARG 132 Ca 0.54 1.84 -0.24 0.00 -0.13 0.00 0.00 55.73 57.75 2kup s ARG 132 Cb -0.23 -1.89 -0.09 0.00 -1.56 0.00 0.00 34.95 31.18 2kup s ARG 132 CO 0.23 -1.45 1.19 0.00 -0.81 0.00 0.00 175.30 174.46 2kup n ALA 133 N -1.97 0.96 -1.54 6.12 0.00 -1.26 -5.02 120.51 117.79 2kup n ALA 133 Ca 0.14 0.20 -0.18 0.00 0.00 0.00 0.00 53.44 53.60 2kup n ALA 133 Cb 0.50 -2.22 0.19 0.00 0.00 0.00 0.00 19.45 17.92 2kup n ALA 133 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2kup n PRO 134 N -0.23 -1.74 -3.88 0.00 -0.04 -1.26 -5.12 135.00 122.72 2kup n PRO 134 Ca 0.09 -1.70 -0.11 0.00 -0.04 0.00 0.00 63.50 61.74 2kup n PRO 134 Cb 0.41 -1.28 -0.11 0.00 -0.04 0.00 0.00 33.50 32.49 2kup n PRO 134 CO 0.00 0.00 0.00 1.14 -0.04 0.00 0.00 175.50 176.60 2kup s GLN 135 N -5.41 0.40 0.10 0.54 -2.07 -1.26 -5.15 119.66 106.81 2kup s GLN 135 Ca 0.64 -0.35 -0.30 0.00 -1.82 0.00 0.00 55.36 53.53 2kup s GLN 135 Cb -0.03 0.16 -0.06 0.00 -1.09 0.00 0.00 33.01 31.99 2kup s GLN 135 CO 0.47 -0.09 1.18 -1.25 -1.32 0.00 0.00 175.29 174.28 2kup s PRO 136 N -1.16 4.47 0.42 9.60 0.04 -1.26 -5.03 135.00 142.07 2kup s PRO 136 Ca -0.13 1.78 -0.21 0.00 0.04 0.00 0.00 61.00 62.48 2kup s PRO 136 Cb -0.07 -3.32 -0.11 0.00 0.04 0.00 0.00 34.50 31.05 2kup s PRO 136 CO 0.01 -0.18 0.96 -1.25 0.04 0.00 0.00 177.00 176.58 2kup s PRO 137 N 0.62 4.24 0.06 0.56 0.04 -1.26 -5.07 135.00 134.19 2kup s PRO 137 Ca 0.56 1.15 -0.17 0.00 0.04 0.00 0.00 61.00 62.58 2kup s PRO 137 Cb -0.30 -2.23 -0.06 0.00 0.04 0.00 0.00 34.50 31.94 2kup s PRO 137 CO 0.31 -0.03 0.52 1.21 0.04 0.00 0.00 177.00 179.06 2kup s ASN 138 N -2.12 6.96 0.07 6.66 3.84 -1.26 -5.10 114.94 123.99 2kup s ASN 138 Ca 0.61 1.15 -0.19 0.00 0.21 0.00 0.00 52.86 54.65 2kup s ASN 138 Cb -0.10 -2.32 0.04 0.00 -0.55 0.00 0.00 41.25 38.32 2kup s ASN 138 CO 0.14 0.26 0.44 0.00 -2.79 0.00 0.00 177.10 175.15 2kup s ALA 139 N -1.16 -1.07 0.68 1.71 0.00 -1.26 -5.18 121.76 115.48 2kup s ALA 139 Ca 0.29 0.28 -0.11 0.00 0.00 0.00 0.00 51.96 52.42 2kup s ALA 139 Cb -0.18 0.45 -0.00 0.00 0.00 0.00 0.00 23.12 23.39 2kup s ALA 139 CO 0.17 -0.52 1.05 -0.48 0.00 0.00 0.00 175.76 175.99 2kup s LEU 140 N -2.22 3.15 0.00 0.00 0.05 -1.26 -5.09 118.68 113.32 2kup s LEU 140 Ca -0.03 1.56 0.00 0.00 0.05 0.00 0.00 54.13 55.71 2kup s LEU 140 Cb -0.00 -4.48 0.00 0.00 -2.05 0.00 0.00 46.19 39.66 2kup s LEU 140 CO -0.05 -1.31 0.00 0.61 -0.55 0.00 0.00 176.35 175.06 2kup n GLY 141 N -2.19 1.26 3.49 -3.48 0.00 -1.26 -5.12 105.19 97.89 2kup n GLY 141 Ca 0.07 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.92 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 0.32 -0.61 -2.53 1.61 5.04 -1.26 -5.08 117.35 114.84 2kup s TYR 142 Ca 0.00 1.03 0.24 0.00 -2.44 0.00 0.00 57.07 55.90 2kup s TYR 142 Cb 0.00 0.38 0.70 0.00 0.35 0.00 0.00 41.96 43.39 2kup s TYR 142 CO 0.00 -0.59 1.54 2.41 -1.34 0.00 0.00 175.55 177.57 2kup n THR 143 N 0.94 0.14 -2.70 4.34 -1.04 -1.26 -4.94 114.28 109.76 2kup n THR 143 Ca -0.19 -0.40 -0.13 0.00 -2.04 0.00 0.00 64.05 61.28 2kup n THR 143 Cb 0.57 0.72 0.02 0.00 -1.82 0.00 0.00 70.33 69.82 2kup n THR 143 CO 0.00 0.00 0.00 0.52 -0.64 0.00 0.00 175.07 174.95 2kup n VAL 144 N 0.64 -1.19 0.61 12.58 0.31 -1.26 -4.94 118.33 125.08 2kup n VAL 144 Ca 0.17 0.00 -0.02 0.00 -0.01 0.00 0.00 64.34 64.48 2kup n VAL 144 Cb 0.43 -2.49 0.05 0.00 -0.91 0.00 0.00 33.84 30.92 2kup n VAL 144 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 2kup n SER 145 N -0.80 2.64 0.00 4.52 7.64 -1.26 -5.37 113.62 120.99 2kup n SER 145 Ca -0.07 -2.25 0.00 0.00 1.01 0.00 0.00 58.87 57.56 2kup n SER 145 Cb 0.57 -0.55 0.00 0.00 -1.01 0.00 0.00 64.21 63.22 2kup n SER 145 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79