#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 -0.01 1.61 0.15 -1.26 -4.45 113.70 109.40 2kup s SER 2 Ca 0.00 0.04 -0.29 0.00 0.70 0.00 0.00 55.95 56.40 2kup s SER 2 Cb 0.00 0.36 0.08 0.00 -1.71 0.00 0.00 66.02 64.74 2kup s SER 2 CO 0.00 -0.56 0.71 -0.55 1.20 0.00 0.00 173.24 174.04 2kup s SER 3 N -2.33 -0.59 -0.29 5.45 0.15 -1.26 -5.07 113.70 109.76 2kup s SER 3 Ca 0.05 0.48 -0.19 0.00 0.70 0.00 0.00 55.95 56.99 2kup s SER 3 Cb -0.01 0.52 0.14 0.00 -1.71 0.00 0.00 66.02 64.96 2kup s SER 3 CO -0.08 -0.67 1.00 -0.83 1.20 0.00 0.00 173.24 173.86 2kup s GLY 4 N -1.62 -0.04 -0.19 9.45 0.00 -1.26 -5.01 107.32 108.64 2kup s GLY 4 Ca -0.06 3.01 -0.05 0.00 0.00 0.00 0.00 44.72 47.62 2kup s GLY 4 CO 0.03 2.37 0.33 -1.35 0.00 0.00 0.00 173.10 174.48 2kup s SER 5 N 1.02 0.27 0.21 1.64 1.04 -1.26 -1.58 113.70 115.05 2kup s SER 5 Ca -0.05 0.52 -0.06 0.00 0.48 0.00 0.00 55.95 56.83 2kup s SER 5 Cb -0.04 0.95 -0.06 0.00 0.10 0.00 0.00 66.02 66.97 2kup s SER 5 CO -0.13 -0.26 0.48 -0.94 0.98 0.00 0.00 173.24 173.37 2kup s SER 6 N 2.50 6.53 -0.19 7.02 1.04 -0.55 -4.98 113.70 125.06 2kup s SER 6 Ca 0.04 0.73 -0.28 0.00 0.48 0.00 0.00 55.95 56.92 2kup s SER 6 Cb -0.13 -2.15 0.10 0.00 0.10 0.00 0.00 66.02 63.94 2kup s SER 6 CO -0.12 -0.05 0.86 -0.83 0.98 0.00 0.00 173.24 174.09 2kup s GLY 7 N -2.59 -0.38 -0.38 7.32 0.00 -1.26 -2.80 107.32 107.23 2kup s GLY 7 Ca 0.44 2.04 0.04 0.00 0.00 0.00 0.00 44.72 47.23 2kup s GLY 7 CO 0.25 1.41 0.11 1.08 0.00 0.00 0.00 173.10 175.95 2kup s LEU 8 N -0.39 4.36 0.12 0.66 1.43 -1.26 -5.06 118.68 118.54 2kup s LEU 8 Ca -0.02 -2.34 -0.25 0.00 -1.03 0.00 0.00 54.13 50.49 2kup s LEU 8 Cb -0.03 -1.54 0.08 0.00 0.03 0.00 0.00 46.19 44.73 2kup s LEU 8 CO 0.01 -0.34 1.07 0.54 0.23 0.00 0.00 176.35 177.86 2kup s ASN 9 N 0.66 -0.08 -0.12 2.29 2.20 -1.26 -5.17 114.94 113.46 2kup s ASN 9 Ca 0.13 -0.44 -0.01 0.00 -0.94 0.00 0.00 52.86 51.60 2kup s ASN 9 Cb -0.21 0.41 -0.02 0.00 -2.00 0.00 0.00 41.25 39.43 2kup s ASN 9 CO -0.07 -0.79 -0.10 0.00 -2.94 0.00 0.00 177.10 173.21 2kup s ARG 10 N -2.65 3.30 -0.16 3.55 1.70 -1.26 -5.12 118.95 118.31 2kup s ARG 10 Ca 0.17 -0.62 -0.28 0.00 -0.47 0.00 0.00 55.73 54.53 2kup s ARG 10 Cb -0.01 -2.68 0.07 0.00 -0.57 0.00 0.00 34.95 31.77 2kup s ARG 10 CO 0.02 0.32 0.72 -0.51 -1.08 0.00 0.00 175.30 174.78 2kup s ASP 11 N 0.09 -0.68 -0.39 -2.89 1.01 -1.26 -5.13 116.67 107.42 2kup s ASP 11 Ca -0.04 1.02 -0.29 0.00 0.71 0.00 0.00 52.55 53.95 2kup s ASP 11 Cb -0.14 0.94 0.01 0.00 1.01 0.00 0.00 42.92 44.73 2kup s ASP 11 CO 0.04 -0.43 1.39 -0.94 0.21 0.00 0.00 175.17 175.44 2kup s SER 12 N -0.47 6.40 0.03 0.27 1.04 -1.26 -4.99 113.70 114.72 2kup s SER 12 Ca -0.05 0.90 -0.30 0.00 0.48 0.00 0.00 55.95 56.97 2kup s SER 12 Cb -0.02 -2.54 -0.08 0.00 0.10 0.00 0.00 66.02 63.48 2kup s SER 12 CO 0.05 -1.36 1.76 -0.69 0.98 0.00 0.00 173.24 173.98 2kup s VAL 13 N 5.22 3.15 0.48 5.02 1.01 -1.26 -4.97 120.40 129.06 2kup s VAL 13 Ca 0.60 0.38 -0.21 0.00 0.00 0.00 0.00 61.98 62.75 2kup s VAL 13 Cb -0.14 -3.24 -0.08 0.00 0.00 0.00 0.00 36.38 32.92 2kup s VAL 13 CO 0.31 -0.02 1.06 -2.16 0.00 0.00 0.00 175.10 174.29 2kup s PRO 14 N 3.60 3.77 0.21 2.72 0.04 -1.26 -4.93 135.00 139.15 2kup s PRO 14 Ca 0.79 1.44 0.17 0.00 0.04 0.00 0.00 61.00 63.43 2kup s PRO 14 Cb -0.39 -2.15 0.83 0.00 0.04 0.00 0.00 34.50 32.83 2kup s PRO 14 CO 0.35 -0.47 1.51 -0.25 0.04 0.00 0.00 177.00 178.18 2kup n ASP 15 N -0.89 0.41 -0.93 6.66 9.92 -1.26 -2.67 116.55 127.79 2kup n ASP 15 Ca 0.09 0.66 0.12 0.00 -0.53 0.00 0.00 54.79 55.13 2kup n ASP 15 Cb 0.52 -0.72 0.14 0.00 -0.64 0.00 0.00 41.12 40.41 2kup n ASP 15 CO 0.00 0.00 0.00 -3.20 0.13 0.00 0.00 177.20 174.13 2kup n ASN 16 N -2.02 2.90 -4.63 -2.24 5.15 -1.26 -4.44 115.26 108.72 2kup n ASN 16 Ca 0.00 -1.96 -0.45 0.00 -0.60 0.00 0.00 54.58 51.57 2kup n ASN 16 Cb 0.08 -0.01 -0.02 0.00 -0.53 0.00 0.00 39.78 39.31 2kup n ASN 16 CO 0.00 0.00 0.00 1.57 1.40 0.00 0.00 177.26 180.23 2kup n HIS 17 N 1.26 1.69 0.43 1.20 -0.00 -1.09 -4.89 115.22 113.82 2kup n HIS 17 Ca 0.15 0.60 0.08 0.00 0.46 0.00 0.00 57.72 59.01 2kup n HIS 17 Cb 0.58 -2.34 0.35 0.00 -0.12 0.00 0.00 29.99 28.46 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 1.26 0.06 0.00 1.57 -0.04 -1.26 -3.68 135.00 132.91 2kup n PRO 18 Ca 0.10 0.33 0.00 0.00 -0.04 0.00 0.00 63.50 63.89 2kup n PRO 18 Cb 0.31 -1.63 0.00 0.00 -0.04 0.00 0.00 33.50 32.14 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 -3.84 0.52 -2.24 -1.26 -4.99 114.28 100.73 2kup n THR 19 Ca 0.03 -0.07 -0.35 0.00 -2.27 0.00 0.00 64.05 61.39 2kup n THR 19 Cb 0.17 0.49 -0.12 0.00 -2.10 0.00 0.00 70.33 68.77 2kup n THR 19 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 2kup s LYS 20 N -0.71 1.92 -0.33 -0.78 3.01 -1.24 -3.62 119.74 117.99 2kup s LYS 20 Ca 0.00 -1.91 -0.15 0.00 -1.01 0.00 0.00 55.97 52.90 2kup s LYS 20 Cb 0.00 -3.50 -0.02 0.00 -1.01 0.00 0.00 37.83 33.30 2kup s LYS 20 CO 0.00 -1.05 0.34 -0.06 0.51 0.00 0.00 175.35 175.09 2kup s PHE 21 N 0.95 3.22 0.11 3.18 0.40 -0.14 -4.17 117.98 121.53 2kup s PHE 21 Ca 0.10 0.03 -0.30 0.00 -0.60 0.00 0.00 56.93 56.16 2kup s PHE 21 Cb -0.22 -2.61 -0.06 0.00 0.51 0.00 0.00 43.02 40.64 2kup s PHE 21 CO -0.05 -0.37 1.08 0.15 0.70 0.00 0.00 175.22 176.73 2kup s LYS 22 N 1.98 4.57 0.17 0.44 1.02 -1.26 -0.69 119.74 125.96 2kup s LYS 22 Ca 0.11 1.64 -0.01 0.00 0.02 0.00 0.00 55.97 57.74 2kup s LYS 22 Cb -0.16 -3.34 -0.04 0.00 -0.52 0.00 0.00 37.83 33.77 2kup s LYS 22 CO 0.11 0.00 0.08 0.14 -0.92 0.00 0.00 175.35 174.77 2kup s VAL 23 N 0.28 0.14 -0.11 3.17 -7.23 -0.13 -4.41 120.40 112.12 2kup s VAL 23 Ca 0.52 -1.95 -0.05 0.00 -1.81 0.00 0.00 61.98 58.69 2kup s VAL 23 Cb -0.27 -2.25 0.05 0.00 0.56 0.00 0.00 36.38 34.47 2kup s VAL 23 CO 0.32 -0.27 0.23 -0.89 -0.31 0.00 0.00 175.10 174.18 2kup s THR 24 N -4.04 -0.20 0.19 5.32 2.01 -0.91 -1.01 115.64 117.00 2kup s THR 24 Ca 0.30 0.22 -0.31 0.00 0.31 0.00 0.00 61.69 62.21 2kup s THR 24 Cb 0.07 -0.38 -0.09 0.00 0.01 0.00 0.00 72.50 72.11 2kup s THR 24 CO 0.06 0.09 1.45 0.21 -0.69 0.00 0.00 174.62 175.74 2kup s ASN 25 N 1.77 6.70 0.13 3.53 3.84 -0.15 -0.83 114.94 129.93 2kup s ASN 25 Ca -0.04 2.55 0.05 0.00 0.21 0.00 0.00 52.86 55.63 2kup s ASN 25 Cb -0.11 -2.61 -0.04 0.00 -0.55 0.00 0.00 41.25 37.94 2kup s ASN 25 CO -0.08 -0.70 -0.12 0.68 -2.79 0.00 0.00 177.10 174.09 2kup s VAL 26 N 0.54 1.17 0.00 -5.21 -7.23 -0.18 -1.54 120.40 107.95 2kup s VAL 26 Ca 0.63 -1.82 0.00 0.00 -1.81 0.00 0.00 61.98 58.98 2kup s VAL 26 Cb -0.41 -1.60 0.00 0.00 0.56 0.00 0.00 36.38 34.93 2kup s VAL 26 CO 0.37 -0.57 0.00 -0.90 -0.31 0.00 0.00 175.10 173.68 2kup n ASP 27 N 0.27 0.00 -0.07 4.85 5.75 -1.12 -4.51 116.55 121.73 2kup n ASP 27 Ca -0.14 -0.65 0.03 0.00 -0.01 0.00 0.00 54.79 54.02 2kup n ASP 27 Cb 0.58 0.00 0.37 0.00 -1.03 0.00 0.00 41.12 41.04 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 0.60 1.27 -1.12 3.32 -2.00 -2.63 116.42 115.86 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 -0.15 0.00 0.00 0.22 0.00 0.00 39.33 39.40 2kup h ASP 28 CO 0.00 0.43 -0.02 -0.62 -1.72 0.00 0.00 179.24 177.31 2kup n GLU 29 N -4.46 0.16 -0.97 3.56 1.02 -1.26 -4.94 120.64 113.76 2kup n GLU 29 Ca 0.05 0.13 0.00 0.00 -0.02 0.00 0.00 57.16 57.32 2kup n GLU 29 Cb 0.05 -1.69 0.00 0.00 -0.02 0.00 0.00 31.44 29.79 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 0.43 3.80 0.62 0.00 -0.99 -5.06 105.19 105.36 2kup n GLY 30 Ca 0.06 -0.80 -0.34 0.00 0.00 0.00 0.00 46.02 44.94 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 3.82 -0.18 1.61 -7.23 -1.26 -4.79 120.40 110.37 2kup s VAL 31 Ca 0.00 1.18 -0.19 0.00 -1.81 0.00 0.00 61.98 61.16 2kup s VAL 31 Cb 0.00 -3.50 -0.03 0.00 0.56 0.00 0.00 36.38 33.41 2kup s VAL 31 CO 0.00 -0.20 0.56 -1.61 -0.31 0.00 0.00 175.10 173.54 2kup s GLU 32 N -3.10 4.23 -0.18 4.82 2.02 -1.26 -2.78 118.70 122.45 2kup s GLU 32 Ca 0.65 0.51 -0.09 0.00 0.02 0.00 0.00 54.97 56.07 2kup s GLU 32 Cb -0.17 -3.55 -0.08 0.00 0.10 0.00 0.00 34.13 30.44 2kup s GLU 32 CO 0.21 -0.13 -0.22 1.28 0.02 0.00 0.00 175.26 176.41 2kup n LEU 33 N 4.69 1.26 -3.67 1.80 4.77 -0.59 -5.03 117.00 120.24 2kup n LEU 33 Ca -0.04 0.21 -0.11 0.00 -0.03 0.00 0.00 56.01 56.04 2kup n LEU 33 Cb 0.50 -0.52 -0.08 0.00 -2.33 0.00 0.00 43.42 40.99 2kup n LEU 33 CO 0.43 0.37 0.26 -0.83 -1.33 0.00 0.00 177.39 176.30 2kup s GLY 34 N -5.33 -0.48 0.44 -0.72 0.00 -1.24 -5.02 107.32 94.98 2kup s GLY 34 Ca -0.24 1.87 -0.13 0.00 0.00 0.00 0.00 44.72 46.22 2kup s GLY 34 CO 0.31 1.77 0.84 -1.35 0.00 0.00 0.00 173.10 174.67 2kup s SER 35 N 0.89 6.55 0.23 1.64 1.04 -1.26 -0.97 113.70 121.82 2kup s SER 35 Ca -0.05 1.28 -0.22 0.00 0.48 0.00 0.00 55.95 57.44 2kup s SER 35 Cb -0.05 -2.39 0.04 0.00 0.10 0.00 0.00 66.02 63.72 2kup s SER 35 CO -0.08 -0.46 0.84 -0.83 0.98 0.00 0.00 173.24 173.69 2kup s GLY 36 N -3.13 -0.10 -0.20 7.32 0.00 -0.18 -4.73 107.32 106.31 2kup s GLY 36 Ca 0.54 -0.17 -0.01 0.00 0.00 0.00 0.00 44.72 45.07 2kup s GLY 36 CO 0.31 0.04 -0.12 0.14 0.00 0.00 0.00 173.10 173.48 2kup s VAL 37 N -3.46 2.79 0.00 1.40 1.01 -0.41 -0.95 120.40 120.79 2kup s VAL 37 Ca 0.12 -0.70 -0.18 0.00 0.00 0.00 0.00 61.98 61.23 2kup s VAL 37 Cb -0.04 -2.23 -0.06 0.00 0.00 0.00 0.00 36.38 34.06 2kup s VAL 37 CO 0.05 0.48 0.51 -0.32 0.00 0.00 0.00 175.10 175.82 2kup s MET 38 N 1.30 4.16 -0.02 2.72 0.00 0.14 -1.15 119.30 126.44 2kup s MET 38 Ca 0.04 0.59 0.00 0.00 0.00 0.00 0.00 55.69 56.32 2kup s MET 38 Cb -0.14 -3.29 0.03 0.00 0.00 0.00 0.00 34.83 31.43 2kup s MET 38 CO -0.06 0.52 0.02 -2.00 0.00 0.00 0.00 175.02 173.50 2kup s GLU 39 N -0.64 0.12 -0.13 4.11 2.12 0.02 -0.97 118.70 123.33 2kup s GLU 39 Ca 0.27 0.13 -0.04 0.00 0.36 0.00 0.00 54.97 55.69 2kup s GLU 39 Cb -0.18 -0.35 -0.03 0.00 0.26 0.00 0.00 34.13 33.83 2kup s GLU 39 CO 0.15 -0.15 0.01 -0.51 -0.54 0.00 0.00 175.26 174.22 2kup s LEU 40 N 1.03 3.56 0.33 2.70 1.02 -1.24 -0.82 118.68 125.25 2kup s LEU 40 Ca -0.09 0.06 0.03 0.00 0.02 0.00 0.00 54.13 54.15 2kup s LEU 40 Cb -0.13 -1.85 -0.04 0.00 0.02 0.00 0.00 46.19 44.19 2kup s LEU 40 CO -0.02 0.27 0.11 0.42 0.02 0.00 0.00 176.35 177.15 2kup s THR 41 N -0.24 0.66 -2.00 5.49 -4.23 -0.92 -4.99 115.64 109.41 2kup s THR 41 Ca 0.06 -2.00 0.10 0.00 -1.18 0.00 0.00 61.69 58.67 2kup s THR 41 Cb -0.12 -2.56 0.28 0.00 1.34 0.00 0.00 72.50 71.43 2kup s THR 41 CO 0.02 0.00 1.02 0.00 -0.54 0.00 0.00 174.62 175.12 2kup n GLN 42 N -0.67 0.31 -0.02 3.99 3.00 -1.26 -3.59 117.38 119.13 2kup n GLN 42 Ca -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 57.00 56.93 2kup n GLN 42 Cb 0.66 -1.49 -0.02 0.00 0.00 0.00 0.00 30.24 29.39 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 -0.99 2.57 -3.63 1.08 7.64 -1.26 -4.71 113.62 114.32 2kup n SER 43 Ca 0.07 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.96 2kup n SER 43 Cb 0.03 -0.10 0.01 0.00 -1.01 0.00 0.00 64.21 63.14 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 -2.10 0.75 0.05 1.43 -1.05 -1.24 -4.36 118.70 112.19 2kup s GLU 44 Ca -0.07 -0.47 -0.20 0.00 -0.15 0.00 0.00 54.97 54.08 2kup s GLU 44 Cb 0.02 0.22 -0.06 0.00 -0.44 0.00 0.00 34.13 33.87 2kup s GLU 44 CO 0.10 -0.35 0.58 -0.51 0.95 0.00 0.00 175.26 176.03 2kup s LEU 45 N -3.47 4.49 -0.05 1.83 1.43 -0.77 -2.17 118.68 119.97 2kup s LEU 45 Ca 0.23 1.23 0.01 0.00 -1.03 0.00 0.00 54.13 54.57 2kup s LEU 45 Cb -0.00 -2.90 0.02 0.00 0.03 0.00 0.00 46.19 43.33 2kup s LEU 45 CO 0.01 0.22 -0.04 -0.69 0.23 0.00 0.00 176.35 176.08 2kup s VAL 46 N -0.80 0.50 -0.15 -1.59 1.01 -0.01 -1.75 120.40 117.62 2kup s VAL 46 Ca 0.30 -0.09 -0.07 0.00 0.00 0.00 0.00 61.98 62.12 2kup s VAL 46 Cb -0.19 -0.54 -0.04 0.00 0.00 0.00 0.00 36.38 35.60 2kup s VAL 46 CO 0.18 0.22 0.09 -0.76 0.00 0.00 0.00 175.10 174.84 2kup s LEU 47 N 1.02 4.07 -0.19 3.92 1.43 0.15 -0.80 118.68 128.27 2kup s LEU 47 Ca -0.09 0.26 -0.04 0.00 -1.03 0.00 0.00 54.13 53.23 2kup s LEU 47 Cb -0.14 -2.00 -0.02 0.00 0.03 0.00 0.00 46.19 44.06 2kup s LEU 47 CO -0.01 0.29 -0.03 -1.00 0.23 0.00 0.00 176.35 175.83 2kup s HIS 48 N -0.33 2.99 0.26 0.29 3.76 -0.30 -1.39 115.29 120.56 2kup s HIS 48 Ca 0.10 -0.58 0.02 0.00 -0.15 0.00 0.00 55.06 54.45 2kup s HIS 48 Cb -0.12 -2.04 -0.05 0.00 1.11 0.00 0.00 32.58 31.48 2kup s HIS 48 CO 0.01 -0.29 0.07 -0.51 -0.85 0.00 0.00 174.74 173.17 2kup s LEU 49 N 0.95 1.86 -0.12 0.89 1.02 -1.26 -1.29 118.68 120.73 2kup s LEU 49 Ca 0.00 -1.34 -0.12 0.00 0.02 0.00 0.00 54.13 52.69 2kup s LEU 49 Cb -0.15 -0.10 -0.04 0.00 0.02 0.00 0.00 46.19 45.92 2kup s LEU 49 CO 0.01 -0.66 -0.23 1.57 0.02 0.00 0.00 176.35 177.06 2kup n HIS 50 N -0.48 0.11 0.98 0.29 -0.00 -1.26 -4.67 115.22 110.18 2kup n HIS 50 Ca -0.02 0.05 0.11 0.00 -0.00 0.00 0.00 57.72 57.86 2kup n HIS 50 Cb 0.66 -0.40 0.55 0.00 -0.00 0.00 0.00 29.99 30.80 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 -3.90 0.20 -4.38 1.57 3.00 -1.26 -4.76 116.66 107.13 2kup n ARG 51 Ca -0.09 0.08 -0.20 0.00 -0.01 0.00 0.00 57.85 57.63 2kup n ARG 51 Cb 0.34 -1.50 -0.10 0.00 0.00 0.00 0.00 32.46 31.20 2kup n ARG 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 2kup s ARG 52 N -2.74 1.42 0.79 5.56 6.06 -1.26 -5.16 118.95 123.62 2kup s ARG 52 Ca 0.18 -1.67 -0.11 0.00 -2.50 0.00 0.00 55.73 51.63 2kup s ARG 52 Cb 0.15 -1.16 0.07 0.00 0.06 0.00 0.00 34.95 34.07 2kup s ARG 52 CO 0.38 0.14 1.10 -1.83 -2.50 0.00 0.00 175.30 172.59 2kup s GLU 53 N -3.67 2.07 0.49 5.12 1.03 -1.26 -4.51 118.70 117.97 2kup s GLU 53 Ca 0.25 1.25 -0.24 0.00 0.03 0.00 0.00 54.97 56.27 2kup s GLU 53 Cb 0.01 -1.87 -0.07 0.00 -0.80 0.00 0.00 34.13 31.40 2kup s GLU 53 CO 0.09 -1.80 1.35 0.00 -1.33 0.00 0.00 175.26 173.57 2kup s ALA 54 N -2.83 3.03 -0.11 -0.84 0.00 -1.26 -4.65 121.76 115.10 2kup s ALA 54 Ca 0.62 1.31 0.02 0.00 0.00 0.00 0.00 51.96 53.92 2kup s ALA 54 Cb -0.18 -3.54 0.01 0.00 0.00 0.00 0.00 23.12 19.41 2kup s ALA 54 CO 0.56 -1.15 -0.18 0.08 0.00 0.00 0.00 175.76 175.06 2kup s VAL 55 N -1.29 1.72 -0.03 0.00 1.01 -0.48 -4.98 120.40 116.34 2kup s VAL 55 Ca 0.65 -0.79 0.07 0.00 0.00 0.00 0.00 61.98 61.91 2kup s VAL 55 Cb -0.40 -1.54 -0.02 0.00 0.00 0.00 0.00 36.38 34.43 2kup s VAL 55 CO 0.49 0.49 -0.25 -0.13 0.00 0.00 0.00 175.10 175.70 2kup s ARG 56 N 0.79 2.17 -0.12 2.72 0.52 -1.26 -0.67 118.95 123.09 2kup s ARG 56 Ca -0.10 -0.89 -0.04 0.00 -0.52 0.00 0.00 55.73 54.19 2kup s ARG 56 Cb -0.16 -2.00 0.05 0.00 0.52 0.00 0.00 34.95 33.36 2kup s ARG 56 CO 0.01 0.48 0.07 -1.58 0.02 0.00 0.00 175.30 174.30 2kup s TRP 57 N -0.44 0.27 0.56 -0.53 0.51 -0.72 -4.48 118.94 114.12 2kup s TRP 57 Ca 0.05 -0.17 -0.19 0.00 -2.12 0.00 0.00 56.10 53.67 2kup s TRP 57 Cb -0.11 -0.66 -0.05 0.00 -0.81 0.00 0.00 33.47 31.84 2kup s TRP 57 CO 0.01 -0.40 1.15 -1.25 -0.51 0.00 0.00 176.95 175.94 2kup s PRO 58 N 2.11 3.24 0.65 4.98 0.04 -1.26 -1.85 135.00 142.91 2kup s PRO 58 Ca 0.03 1.66 0.42 0.00 0.04 0.00 0.00 61.00 63.15 2kup s PRO 58 Cb -0.14 -1.98 2.27 0.00 0.04 0.00 0.00 34.50 34.68 2kup s PRO 58 CO -0.07 -0.95 2.33 1.88 0.04 0.00 0.00 177.00 180.23 2kup h TYR 59 N 1.09 0.00 -0.32 0.56 0.05 -1.95 -0.81 116.97 115.59 2kup h TYR 59 Ca -0.50 0.00 -0.07 0.00 0.05 0.00 0.00 58.73 58.21 2kup h TYR 59 Cb 1.27 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.99 2kup h TYR 59 CO 0.50 0.00 -0.09 -0.07 -1.05 0.00 0.00 178.16 177.45 2kup h LEU 60 N 0.00 0.51 -0.60 3.88 3.38 -1.93 -3.24 115.31 117.31 2kup h LEU 60 Ca -0.00 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.85 2kup h LEU 60 Cb 0.05 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.67 2kup h LEU 60 CO 0.00 0.64 -0.32 0.00 0.09 0.00 0.00 178.44 178.85 2kup s LEU 62 N -2.51 3.66 0.41 0.00 1.43 -1.19 -3.67 118.68 116.82 2kup s LEU 62 Ca 0.23 -0.09 0.22 0.00 -1.03 0.00 0.00 54.13 53.46 2kup s LEU 62 Cb 0.19 -3.02 0.31 0.00 0.03 0.00 0.00 46.19 43.71 2kup s LEU 62 CO 0.54 -1.42 1.59 0.03 0.23 0.00 0.00 176.35 177.32 2kup h ARG 63 N 9.49 0.00 -1.49 1.70 3.08 -1.56 -3.47 114.38 122.14 2kup h ARG 63 Ca -0.26 0.00 0.11 0.00 0.07 0.00 0.00 59.98 59.90 2kup h ARG 63 Cb 1.06 0.00 -0.28 0.00 0.08 0.00 0.00 29.97 30.84 2kup h ARG 63 CO 1.16 0.09 0.46 0.50 -1.07 0.00 0.00 179.97 181.11 2kup s ARG 64 N -3.18 0.37 -0.08 0.04 3.52 -1.24 -5.01 118.95 113.38 2kup s ARG 64 Ca 0.06 0.57 -0.03 0.00 -0.13 0.00 0.00 55.73 56.20 2kup s ARG 64 Cb 0.06 0.11 0.04 0.00 -1.56 0.00 0.00 34.95 33.60 2kup s ARG 64 CO 0.68 -0.07 0.13 1.52 -0.81 0.00 0.00 175.30 176.75 2kup s TYR 65 N 0.93 -0.09 0.23 5.12 1.13 -1.26 -0.98 117.35 122.42 2kup s TYR 65 Ca -0.05 0.44 0.04 0.00 -1.41 0.00 0.00 57.07 56.10 2kup s TYR 65 Cb -0.04 -0.35 -0.05 0.00 -1.10 0.00 0.00 41.96 40.42 2kup s TYR 65 CO -0.12 -0.27 -0.02 0.20 -2.51 0.00 0.00 175.55 172.82 2kup s GLY 66 N 2.25 1.53 0.12 5.49 0.00 -0.18 -5.00 107.32 111.53 2kup s GLY 66 Ca 0.04 -1.75 0.05 0.00 0.00 0.00 0.00 44.72 43.06 2kup s GLY 66 CO -0.05 -1.68 -0.13 -2.52 0.00 0.00 0.00 173.10 168.72 2kup s TYR 67 N -3.36 1.31 0.15 1.90 1.13 -1.26 -2.22 117.35 115.00 2kup s TYR 67 Ca 0.27 -0.60 -0.02 0.00 -1.41 0.00 0.00 57.07 55.31 2kup s TYR 67 Cb 0.05 -0.69 0.01 0.00 -1.10 0.00 0.00 41.96 40.23 2kup s TYR 67 CO 0.08 0.11 0.25 -3.47 -2.51 0.00 0.00 175.55 170.00 2kup n ASP 68 N 0.47 -0.70 -4.60 -0.18 -0.08 0.08 -5.01 116.55 106.53 2kup n ASP 68 Ca -0.15 -1.77 -0.43 0.00 -1.51 0.00 0.00 54.79 50.93 2kup n ASP 68 Cb 0.57 1.24 -0.03 0.00 2.34 0.00 0.00 41.12 45.24 2kup n ASP 68 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78 2kup n SER 69 N -1.71 3.35 -1.69 1.67 3.41 -1.26 -2.46 113.62 114.92 2kup n SER 69 Ca -0.01 0.31 -0.12 0.00 -0.26 0.00 0.00 58.87 58.79 2kup n SER 69 Cb 0.25 -1.54 -0.04 0.00 -0.26 0.00 0.00 64.21 62.62 2kup n SER 69 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 2kup n ASN 70 N 11.02 -3.40 -3.86 4.04 6.94 -1.26 -4.96 115.26 123.78 2kup n ASN 70 Ca 0.29 0.27 -0.21 0.00 -0.02 0.00 0.00 54.58 54.91 2kup n ASN 70 Cb 0.43 -3.10 -0.17 0.00 -2.36 0.00 0.00 39.78 34.58 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 -4.23 1.12 -0.06 -4.53 1.98 -1.03 -1.41 118.68 110.53 2kup s LEU 71 Ca 0.00 -0.13 0.06 0.00 -2.89 0.00 0.00 54.13 51.17 2kup s LEU 71 Cb 0.00 -0.48 -0.01 0.00 0.66 0.00 0.00 46.19 46.36 2kup s LEU 71 CO 0.00 -0.10 -0.25 0.12 -1.89 0.00 0.00 176.35 174.24 2kup s PHE 72 N 1.25 2.42 0.05 5.38 5.36 -0.19 -0.74 117.98 131.51 2kup s PHE 72 Ca -0.06 -0.73 -0.18 0.00 -0.96 0.00 0.00 56.93 55.00 2kup s PHE 72 Cb -0.14 -1.59 0.04 0.00 -0.34 0.00 0.00 43.02 40.99 2kup s PHE 72 CO -0.02 -0.22 0.42 0.45 -1.46 0.00 0.00 175.22 174.38 2kup s SER 73 N -0.14 -0.29 0.01 6.13 0.15 -0.94 -0.61 113.70 118.01 2kup s SER 73 Ca -0.04 -0.01 -0.21 0.00 0.70 0.00 0.00 55.95 56.39 2kup s SER 73 Cb -0.14 0.43 0.04 0.00 -1.71 0.00 0.00 66.02 64.65 2kup s SER 73 CO 0.04 -0.68 0.47 0.72 1.20 0.00 0.00 173.24 174.99 2kup s PHE 74 N -2.55 -0.37 -0.09 3.44 -0.12 -1.05 -1.01 117.98 116.24 2kup s PHE 74 Ca -0.05 0.48 0.02 0.00 -0.05 0.00 0.00 56.93 57.34 2kup s PHE 74 Cb -0.01 0.26 -0.02 0.00 -0.63 0.00 0.00 43.02 42.63 2kup s PHE 74 CO -0.03 -0.56 -0.16 -2.00 -0.05 0.00 0.00 175.22 172.42 2kup s GLU 75 N -1.96 2.96 0.09 1.99 2.12 -0.15 -1.67 118.70 122.09 2kup s GLU 75 Ca -0.08 -0.74 0.04 0.00 0.36 0.00 0.00 54.97 54.55 2kup s GLU 75 Cb -0.02 -2.46 -0.03 0.00 0.26 0.00 0.00 34.13 31.88 2kup s GLU 75 CO 0.02 0.36 -0.10 -1.12 -0.54 0.00 0.00 175.26 173.88 2kup s SER 76 N -0.06 1.39 0.57 -1.70 0.01 -0.93 -1.44 113.70 111.54 2kup s SER 76 Ca -0.04 -0.77 -0.03 0.00 1.31 0.00 0.00 55.95 56.42 2kup s SER 76 Cb -0.14 0.01 0.02 0.00 0.21 0.00 0.00 66.02 66.12 2kup s SER 76 CO 0.04 -0.25 0.85 -0.83 0.41 0.00 0.00 173.24 173.46 2kup s GLY 77 N -2.30 1.65 0.00 3.44 0.00 -1.24 -2.94 107.32 105.93 2kup s GLY 77 Ca 0.03 -0.93 0.11 0.00 0.00 0.00 0.00 44.72 43.93 2kup s GLY 77 CO 0.00 -0.65 1.25 -0.96 0.00 0.00 0.00 173.10 172.74 2kup n ARG 78 N -2.49 0.13 0.18 2.90 0.00 -1.26 -3.07 116.66 113.05 2kup n ARG 78 Ca 0.05 0.21 0.12 0.00 -0.00 0.00 0.00 57.85 58.23 2kup n ARG 78 Cb 0.58 -1.50 0.14 0.00 -0.00 0.00 0.00 32.46 31.69 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 0.00 2.89 0.11 -1.94 -3.42 114.38 112.01 2kup h ARG 79 Ca 0.00 0.00 -0.42 0.00 0.10 0.00 0.00 59.98 59.66 2kup h ARG 79 Cb 0.11 0.00 0.16 0.00 1.11 0.00 0.00 29.97 31.35 2kup h ARG 79 CO 0.00 0.00 0.37 0.00 0.10 0.00 0.00 179.97 180.44 2kup h GLN 81 N 0.00 0.71 0.00 0.00 4.15 -1.92 -2.97 115.11 115.08 2kup h GLN 81 Ca -0.40 -0.04 -0.07 0.00 0.77 0.00 0.00 58.65 58.90 2kup h GLN 81 Cb 1.15 -0.16 -0.01 0.00 0.21 0.00 0.00 27.48 28.67 2kup h GLN 81 CO 0.30 0.47 -1.45 0.25 -1.93 0.00 0.00 178.83 176.47 2kup n THR 82 N -4.78 0.68 -3.58 2.39 -2.24 -1.26 -5.10 114.28 100.39 2kup n THR 82 Ca 0.12 -0.60 0.00 0.00 -2.27 0.00 0.00 64.05 61.31 2kup n THR 82 Cb 0.27 -0.37 0.00 0.00 -2.10 0.00 0.00 70.33 68.12 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 1.30 -1.72 3.75 3.38 0.00 -1.13 -4.95 105.19 105.82 2kup n GLY 83 Ca -0.06 -1.42 -0.41 0.00 0.00 0.00 0.00 46.02 44.13 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 0.00 4.47 0.00 1.61 -2.07 -1.23 -4.50 119.66 117.93 2kup s GLN 84 Ca 0.00 2.00 0.00 0.00 -1.82 0.00 0.00 55.36 55.54 2kup s GLN 84 Cb 0.00 -3.17 0.00 0.00 -1.09 0.00 0.00 33.01 28.75 2kup s GLN 84 CO 0.00 -0.08 0.00 0.41 -1.32 0.00 0.00 175.29 174.30 2kup n GLY 85 N 1.58 1.66 3.38 2.60 0.00 -1.15 -4.96 105.19 108.29 2kup n GLY 85 Ca 0.02 -1.22 -0.35 0.00 0.00 0.00 0.00 46.02 44.47 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 -1.98 3.60 -0.22 -0.61 1.01 -1.26 -2.18 121.20 119.56 2kup s ILE 86 Ca 0.00 -0.43 -0.02 0.00 0.00 0.00 0.00 60.65 60.19 2kup s ILE 86 Cb 0.00 -2.62 0.00 0.00 0.01 0.00 0.00 42.46 39.85 2kup s ILE 86 CO 0.00 0.44 -0.08 -0.36 0.00 0.00 0.00 174.94 174.94 2kup s PHE 87 N 1.15 2.93 -0.03 3.97 0.08 -0.67 -4.98 117.98 120.44 2kup s PHE 87 Ca 0.02 -1.18 0.07 0.00 0.12 0.00 0.00 56.93 55.97 2kup s PHE 87 Cb -0.15 -2.06 -0.02 0.00 -0.57 0.00 0.00 43.02 40.23 2kup s PHE 87 CO -0.00 -0.63 -0.25 0.00 -0.10 0.00 0.00 175.22 174.24 2kup s ALA 88 N 1.42 2.10 -0.02 5.36 0.00 -1.26 -2.51 121.76 126.84 2kup s ALA 88 Ca 0.05 -1.07 -0.00 0.00 0.00 0.00 0.00 51.96 50.93 2kup s ALA 88 Cb -0.14 -0.56 0.03 0.00 0.00 0.00 0.00 23.12 22.45 2kup s ALA 88 CO -0.06 0.49 0.04 -0.06 0.00 0.00 0.00 175.76 176.17 2kup s PHE 89 N -0.51 0.01 0.22 0.00 0.40 0.22 -1.01 117.98 117.31 2kup s PHE 89 Ca 0.07 0.14 -0.30 0.00 -0.60 0.00 0.00 56.93 56.25 2kup s PHE 89 Cb -0.10 -0.20 -0.09 0.00 0.51 0.00 0.00 43.02 43.14 2kup s PHE 89 CO -0.00 -0.09 1.30 0.15 0.70 0.00 0.00 175.22 177.29 2kup s LYS 90 N 0.96 4.39 -0.20 0.44 1.02 -0.01 -1.02 119.74 125.32 2kup s LYS 90 Ca -0.08 2.07 -0.25 0.00 0.02 0.00 0.00 55.97 57.73 2kup s LYS 90 Cb -0.11 -3.18 0.07 0.00 -0.52 0.00 0.00 37.83 34.09 2kup s LYS 90 CO -0.03 -0.23 0.67 0.00 -0.92 0.00 0.00 175.35 174.85 2kup h SER 92 N 4.51 0.00 -0.64 0.00 0.02 -1.84 -3.37 113.55 112.23 2kup h SER 92 Ca -0.28 0.00 -0.43 0.00 -0.84 0.00 0.00 61.79 60.23 2kup h SER 92 Cb 1.16 0.00 -0.42 0.00 0.14 0.00 0.00 62.40 63.28 2kup h SER 92 CO 0.16 0.65 -0.93 0.54 -1.14 0.00 0.00 176.83 176.10 2kup n ARG 93 N -3.40 2.89 -0.33 3.45 1.74 -1.26 -4.91 116.66 114.83 2kup n ARG 93 Ca 0.00 -3.92 0.18 0.00 -0.77 0.00 0.00 57.85 53.35 2kup n ARG 93 Cb 0.74 -2.02 0.39 0.00 -1.02 0.00 0.00 32.46 30.55 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 2.35 1.74 -0.28 7.54 0.00 -1.88 -0.44 119.26 128.29 2kup h ALA 94 Ca 0.17 0.16 -0.10 0.00 0.00 0.00 0.00 54.91 55.14 2kup h ALA 94 Cb 1.43 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.31 2kup h ALA 94 CO 0.54 -0.40 -0.25 1.49 0.00 0.00 0.00 179.25 180.63 2kup h GLU 95 N 0.43 0.54 -0.02 0.00 4.81 -1.88 -1.72 114.58 116.75 2kup h GLU 95 Ca 0.65 -0.21 -0.12 0.00 -0.13 0.00 0.00 59.36 59.55 2kup h GLU 95 Cb 1.33 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.67 2kup h GLU 95 CO -0.54 0.75 -0.54 0.93 -0.73 0.00 0.00 179.01 178.87 2kup h GLU 96 N 0.48 0.04 -0.18 1.92 4.39 -1.51 0.10 114.58 119.82 2kup h GLU 96 Ca 0.07 -0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.72 2kup h GLU 96 Cb 0.69 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.34 2kup h GLU 96 CO 0.05 0.58 0.02 0.82 -1.16 0.00 0.00 179.01 179.32 2kup h ILE 97 N 0.03 1.23 -0.76 3.13 2.04 -1.16 -0.53 117.51 121.49 2kup h ILE 97 Ca -0.00 -0.76 0.03 0.00 1.00 0.00 0.00 64.86 65.12 2kup h ILE 97 Cb 0.97 1.39 -0.05 0.00 -0.74 0.00 0.00 36.82 38.40 2kup h ILE 97 CO 0.07 0.23 0.48 0.15 0.00 0.00 0.00 178.15 179.09 2kup h PHE 98 N 0.08 0.91 -0.39 1.37 3.57 -1.03 -0.03 116.94 121.42 2kup h PHE 98 Ca 0.05 0.02 -0.10 0.00 3.53 0.00 0.00 57.97 61.48 2kup h PHE 98 Cb 0.33 -0.30 -0.01 0.00 2.79 0.00 0.00 35.95 38.76 2kup h PHE 98 CO 0.02 0.52 -0.13 -0.91 -2.23 0.00 0.00 178.31 175.58 2kup h ASN 99 N 0.94 0.79 0.56 0.41 2.35 -0.78 -3.26 115.58 116.59 2kup h ASN 99 Ca 0.31 -0.38 -0.18 0.00 -0.55 0.00 0.00 56.30 55.49 2kup h ASN 99 Cb 0.02 -0.22 -0.01 0.00 0.05 0.00 0.00 38.32 38.16 2kup h ASN 99 CO -0.11 0.99 -0.81 0.25 -1.65 0.00 0.00 177.43 176.09 2kup h LEU 100 N 0.58 0.23 0.01 1.61 5.85 -0.81 -3.23 115.31 119.55 2kup h LEU 100 Ca 0.09 -0.18 0.03 0.00 0.84 0.00 0.00 57.88 58.67 2kup h LEU 100 Cb 0.66 -0.07 -0.05 0.00 0.37 0.00 0.00 40.66 41.58 2kup h LEU 100 CO 0.05 0.95 -0.27 -0.07 -0.34 0.00 0.00 178.44 178.75 2kup h LEU 101 N 0.11 -0.80 -1.54 2.25 3.38 -1.05 -2.29 115.31 115.37 2kup h LEU 101 Ca -0.03 0.11 -0.04 0.00 0.09 0.00 0.00 57.88 58.00 2kup h LEU 101 Cb 1.41 0.32 -0.01 0.00 0.09 0.00 0.00 40.66 42.48 2kup h LEU 101 CO 0.12 -0.34 -0.14 0.06 0.09 0.00 0.00 178.44 178.23 2kup h GLN 102 N -0.42 0.12 -0.25 1.13 3.07 -1.64 -0.72 115.11 116.40 2kup h GLN 102 Ca 0.06 -0.02 -0.08 0.00 0.09 0.00 0.00 58.65 58.70 2kup h GLN 102 Cb 0.50 -0.02 -0.01 0.00 0.08 0.00 0.00 27.48 28.03 2kup h GLN 102 CO -0.23 0.27 -0.20 -0.44 0.09 0.00 0.00 178.83 178.32 2kup h ASP 103 N 0.11 0.45 0.44 0.06 3.32 -1.45 -1.05 116.42 118.30 2kup h ASP 103 Ca 0.02 -0.13 -0.31 0.00 0.02 0.00 0.00 57.03 56.63 2kup h ASP 103 Cb 0.33 -0.12 -0.01 0.00 0.22 0.00 0.00 39.33 39.75 2kup h ASP 103 CO 0.02 0.66 -1.57 -0.07 -1.72 0.00 0.00 179.24 176.56 2kup h LEU 104 N 0.41 0.36 -0.25 1.55 3.38 -1.03 -3.11 115.31 116.62 2kup h LEU 104 Ca 0.07 -0.52 -0.02 0.00 0.09 0.00 0.00 57.88 57.50 2kup h LEU 104 Cb 0.58 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 2kup h LEU 104 CO 0.04 1.44 0.09 0.24 0.09 0.00 0.00 178.44 180.34 2kup h MET 105 N 0.06 0.38 0.00 1.13 2.86 -1.10 -2.94 114.93 115.32 2kup h MET 105 Ca -0.25 -0.08 0.00 0.00 -2.06 0.00 0.00 59.70 57.31 2kup h MET 105 Cb 2.01 -0.06 0.00 0.00 0.06 0.00 0.00 31.60 33.61 2kup h MET 105 CO 0.15 0.44 0.00 -0.56 1.06 0.00 0.00 176.91 178.00 2kup h GLN 106 N 0.24 0.00 0.00 1.72 -0.00 -1.32 -3.12 115.11 112.63 2kup h GLN 106 Ca 0.08 0.00 -0.06 0.00 -0.00 0.00 0.00 58.65 58.68 2kup h GLN 106 Cb 0.21 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 27.68 2kup h GLN 106 CO -0.00 0.00 -0.27 0.00 -0.00 0.00 0.00 178.83 178.56 2kup n ASN 108 N -3.77 -6.98 -4.69 0.00 2.85 -1.18 -4.91 115.26 96.58 2kup n ASN 108 Ca -0.01 -0.05 -0.42 0.00 -0.11 0.00 0.00 54.58 53.99 2kup n ASN 108 Cb 0.37 -4.13 -0.03 0.00 1.24 0.00 0.00 39.78 37.23 2kup n ASN 108 CO 0.00 0.00 0.00 -0.94 -2.11 0.00 0.00 177.26 174.21 2kup s SER 109 N -2.64 6.43 -0.26 1.20 1.04 -1.26 -4.93 113.70 113.28 2kup s SER 109 Ca 0.14 2.75 -0.16 0.00 0.48 0.00 0.00 55.95 59.16 2kup s SER 109 Cb -0.03 -2.57 -0.14 0.00 0.10 0.00 0.00 66.02 63.38 2kup s SER 109 CO 0.80 -0.99 -0.21 -0.38 0.98 0.00 0.00 173.24 173.44 2kup n ILE 110 N 4.63 1.53 1.35 -1.02 2.08 -1.26 -4.54 119.36 122.13 2kup n ILE 110 Ca 0.17 -0.30 0.10 0.00 0.56 0.00 0.00 62.75 63.28 2kup n ILE 110 Cb 0.38 -1.92 0.58 0.00 -0.75 0.00 0.00 39.64 37.93 2kup n ILE 110 CO 0.00 0.00 0.00 0.59 0.56 0.00 0.00 176.55 177.70 2kup n ASN 111 N -4.29 0.00 -0.01 4.38 3.02 -1.26 -2.36 115.26 114.73 2kup n ASN 111 Ca -0.49 -0.74 -0.17 0.00 -0.03 0.00 0.00 54.58 53.15 2kup n ASN 111 Cb 0.84 0.00 -0.09 0.00 -0.61 0.00 0.00 39.78 39.92 2kup n ASN 111 CO 0.00 0.00 0.00 1.62 -2.62 0.00 0.00 177.26 176.26 2kup h VAL 112 N 0.00 1.34 -2.09 2.41 3.04 -1.95 -3.48 116.25 115.51 2kup h VAL 112 Ca 0.00 -1.95 -0.39 0.00 -1.01 0.00 0.00 66.70 63.35 2kup h VAL 112 Cb 0.00 2.21 -0.09 0.00 -2.01 0.00 0.00 31.29 31.40 2kup h VAL 112 CO 0.00 0.59 -0.43 0.23 -1.01 0.00 0.00 177.57 176.95 2kup n MET 113 N -4.10 -1.60 -1.18 4.17 2.81 -0.99 -4.90 117.12 111.32 2kup n MET 113 Ca -0.08 1.05 -0.19 0.00 -1.81 0.00 0.00 57.70 56.67 2kup n MET 113 Cb 0.68 -5.56 -0.07 0.00 -0.71 0.00 0.00 33.22 27.56 2kup n MET 113 CO 0.00 0.00 0.00 0.39 1.51 0.00 0.00 175.97 177.87 2kup n GLU 114 N -2.63 2.08 -3.86 0.03 -0.58 -1.26 -4.87 120.64 109.55 2kup n GLU 114 Ca -0.21 -1.64 -0.09 0.00 -0.42 0.00 0.00 57.16 54.80 2kup n GLU 114 Cb 0.66 -1.94 -0.08 0.00 -0.57 0.00 0.00 31.44 29.51 2kup n GLU 114 CO 0.00 0.00 0.00 -1.21 -0.48 0.00 0.00 177.13 175.44 2kup s GLU 115 N -0.76 0.78 0.71 3.49 0.41 -1.26 -5.14 118.70 116.93 2kup s GLU 115 Ca 0.53 -0.83 -0.12 0.00 -0.41 0.00 0.00 54.97 54.14 2kup s GLU 115 Cb 0.31 0.32 0.17 0.00 -1.78 0.00 0.00 34.13 33.16 2kup s GLU 115 CO -0.11 -0.24 0.74 -0.35 -0.49 0.00 0.00 175.26 174.82 2kup n PRO 116 N 0.24 -1.80 -1.63 0.39 -0.04 -1.26 -4.95 135.00 125.95 2kup n PRO 116 Ca -0.17 -1.16 -0.44 0.00 -0.04 0.00 0.00 63.50 61.69 2kup n PRO 116 Cb 0.61 -0.97 -0.03 0.00 -0.04 0.00 0.00 33.50 33.07 2kup n PRO 116 CO 0.00 0.00 0.00 1.55 -0.04 0.00 0.00 175.50 177.01 2kup n VAL 117 N -3.69 0.56 -3.80 0.52 3.14 -1.26 -4.96 118.33 108.84 2kup n VAL 117 Ca 0.10 -0.26 -0.12 0.00 -2.96 0.00 0.00 64.34 61.09 2kup n VAL 117 Cb 0.37 -2.31 -0.09 0.00 -1.06 0.00 0.00 33.84 30.74 2kup n VAL 117 CO 0.00 0.00 0.00 -0.63 -6.46 0.00 0.00 176.83 169.74 2kup s ILE 118 N 6.00 0.06 -0.23 1.55 -1.09 -1.26 -5.16 121.20 121.08 2kup s ILE 118 Ca 0.95 -0.52 -0.12 0.00 -2.23 0.00 0.00 60.65 58.73 2kup s ILE 118 Cb -0.46 -0.53 -0.05 0.00 -1.58 0.00 0.00 42.46 39.84 2kup s ILE 118 CO 0.41 -0.29 0.23 -0.63 -1.23 0.00 0.00 174.94 173.44 2kup s ILE 119 N -1.25 5.31 0.04 2.92 1.01 -1.26 -5.07 121.20 122.90 2kup s ILE 119 Ca -0.13 0.35 -0.27 0.00 0.00 0.00 0.00 60.65 60.59 2kup s ILE 119 Cb -0.06 -3.57 0.08 0.00 0.01 0.00 0.00 42.46 38.92 2kup s ILE 119 CO 0.03 0.32 0.68 0.28 0.00 0.00 0.00 174.94 176.25 2kup s THR 120 N 1.11 0.00 -0.20 2.92 -1.32 -1.26 -5.15 115.64 111.75 2kup s THR 120 Ca 0.11 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.30 2kup s THR 120 Cb -0.14 -1.00 -0.00 0.00 -1.51 0.00 0.00 72.50 69.85 2kup s THR 120 CO 0.05 0.00 1.16 -0.60 -2.21 0.00 0.00 174.62 173.02 2kup s ARG 121 N -2.47 4.25 0.55 7.08 6.06 -1.26 -5.03 118.95 128.12 2kup s ARG 121 Ca -0.04 1.52 -0.21 0.00 -2.50 0.00 0.00 55.73 54.50 2kup s ARG 121 Cb -0.01 -3.70 -0.05 0.00 0.06 0.00 0.00 34.95 31.25 2kup s ARG 121 CO -0.02 -0.67 1.29 1.21 -2.50 0.00 0.00 175.30 174.61 2kup s ASN 122 N 1.61 5.38 0.21 -2.12 2.47 -1.26 -4.99 114.94 116.23 2kup s ASN 122 Ca 0.50 2.60 -0.22 0.00 0.42 0.00 0.00 52.86 56.16 2kup s ASN 122 Cb -0.19 -2.62 0.06 0.00 -1.45 0.00 0.00 41.25 37.06 2kup s ASN 122 CO 0.11 -1.48 0.95 -0.94 -3.72 0.00 0.00 177.10 172.01 2kup s SER 123 N -1.17 -0.08 -0.16 -4.21 1.04 -1.26 -5.16 113.70 102.70 2kup s SER 123 Ca 0.72 -0.64 -0.08 0.00 0.48 0.00 0.00 55.95 56.43 2kup s SER 123 Cb -0.36 0.57 0.06 0.00 0.10 0.00 0.00 66.02 66.38 2kup s SER 123 CO 0.42 -1.09 0.37 -2.28 0.98 0.00 0.00 173.24 171.63 2kup s HIS 124 N -2.74 -0.55 0.62 5.02 2.46 -1.26 -4.73 115.29 114.11 2kup s HIS 124 Ca 0.16 1.18 -0.10 0.00 0.47 0.00 0.00 55.06 56.77 2kup s HIS 124 Cb -0.03 0.21 0.14 0.00 -0.13 0.00 0.00 32.58 32.77 2kup s HIS 124 CO 0.05 -0.33 0.83 -0.35 -2.47 0.00 0.00 174.74 172.47 2kup n PRO 125 N 4.41 -0.84 -4.06 2.88 -0.04 -1.26 -5.13 135.00 130.96 2kup n PRO 125 Ca -0.22 -1.28 -0.09 0.00 -0.04 0.00 0.00 63.50 61.87 2kup n PRO 125 Cb 0.54 -0.86 -0.09 0.00 -0.04 0.00 0.00 33.50 33.05 2kup n PRO 125 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kup s ALA 126 N -3.96 0.48 0.23 0.55 0.00 -1.26 -5.18 121.76 112.61 2kup s ALA 126 Ca 0.47 -1.20 -0.22 0.00 0.00 0.00 0.00 51.96 51.01 2kup s ALA 126 Cb -0.01 0.77 0.04 0.00 0.00 0.00 0.00 23.12 23.92 2kup s ALA 126 CO 0.33 -0.52 0.84 -1.83 0.00 0.00 0.00 175.76 174.58 2kup s GLU 127 N -3.99 1.54 0.27 0.00 -1.05 -1.26 -4.45 118.70 109.76 2kup s GLU 127 Ca 0.19 -0.87 -0.02 0.00 -0.15 0.00 0.00 54.97 54.12 2kup s GLU 127 Cb 0.06 0.51 -0.02 0.00 -0.44 0.00 0.00 34.13 34.24 2kup s GLU 127 CO -0.01 -0.71 0.31 -0.48 0.95 0.00 0.00 175.26 175.32 2kup s LEU 128 N -2.96 1.07 -0.09 1.83 0.05 -0.61 -5.02 118.68 112.95 2kup s LEU 128 Ca 0.12 -1.39 -0.06 0.00 0.05 0.00 0.00 54.13 52.85 2kup s LEU 128 Cb -0.04 0.95 0.03 0.00 -2.05 0.00 0.00 46.19 45.09 2kup s LEU 128 CO 0.05 -1.05 0.22 -0.62 -0.55 0.00 0.00 176.35 174.39 2kup s ASP 129 N -3.19 -0.22 0.11 1.48 2.15 -1.26 -1.49 116.67 114.25 2kup s ASP 129 Ca 0.34 0.45 -0.21 0.00 0.43 0.00 0.00 52.55 53.55 2kup s ASP 129 Cb 0.03 0.38 -0.07 0.00 -0.30 0.00 0.00 42.92 42.96 2kup s ASP 129 CO 0.16 -0.13 0.64 -1.48 -0.17 0.00 0.00 175.17 174.20 2kup s LEU 130 N 0.78 4.55 0.39 -1.34 0.05 -1.12 -4.97 118.68 117.02 2kup s LEU 130 Ca -0.05 1.40 -0.23 0.00 0.05 0.00 0.00 54.13 55.29 2kup s LEU 130 Cb -0.07 -3.04 -0.10 0.00 -2.05 0.00 0.00 46.19 40.93 2kup s LEU 130 CO -0.05 0.25 0.98 -2.16 -0.55 0.00 0.00 176.35 174.82 2kup s PRO 131 N -1.13 4.29 0.20 1.48 0.04 -1.26 -4.95 135.00 133.67 2kup s PRO 131 Ca 0.31 1.29 -0.30 0.00 0.04 0.00 0.00 61.00 62.34 2kup s PRO 131 Cb -0.21 -2.44 -0.08 0.00 0.04 0.00 0.00 34.50 31.81 2kup s PRO 131 CO 0.22 0.01 1.03 0.50 0.04 0.00 0.00 177.00 178.79 2kup s ARG 132 N -2.69 4.70 0.24 4.56 3.52 -1.26 -5.06 118.95 122.95 2kup s ARG 132 Ca 0.58 1.61 -0.10 0.00 -0.13 0.00 0.00 55.73 57.69 2kup s ARG 132 Cb -0.15 -3.28 -0.07 0.00 -1.56 0.00 0.00 34.95 29.88 2kup s ARG 132 CO 0.20 0.25 0.57 0.00 -0.81 0.00 0.00 175.30 175.51 2kup s ALA 133 N -0.62 3.54 1.02 6.12 0.00 -1.26 -5.11 121.76 125.45 2kup s ALA 133 Ca 0.46 -0.23 -0.16 0.00 0.00 0.00 0.00 51.96 52.02 2kup s ALA 133 Cb -0.28 -2.48 0.21 0.00 0.00 0.00 0.00 23.12 20.58 2kup s ALA 133 CO 0.34 0.49 1.22 -1.25 0.00 0.00 0.00 175.76 176.55 2kup s PRO 134 N -2.80 0.18 -0.05 0.00 0.04 -1.26 -5.11 135.00 126.01 2kup s PRO 134 Ca 0.48 -0.15 0.04 0.00 0.04 0.00 0.00 61.00 61.40 2kup s PRO 134 Cb -0.11 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.66 2kup s PRO 134 CO 0.21 -2.76 -0.16 -1.14 0.04 0.00 0.00 177.00 173.19 2kup s GLN 135 N -5.61 1.74 0.58 4.56 0.74 -1.26 -5.15 119.66 115.26 2kup s GLN 135 Ca 0.71 -0.56 -0.17 0.00 0.05 0.00 0.00 55.36 55.39 2kup s GLN 135 Cb -0.08 -1.49 -0.04 0.00 1.10 0.00 0.00 33.01 32.50 2kup s GLN 135 CO 0.54 0.19 1.08 -1.25 -0.55 0.00 0.00 175.29 175.30 2kup s PRO 136 N 0.17 3.29 0.58 1.67 0.04 -1.26 -5.03 135.00 134.46 2kup s PRO 136 Ca -0.06 1.34 -0.16 0.00 0.04 0.00 0.00 61.00 62.16 2kup s PRO 136 Cb -0.12 -2.02 -0.04 0.00 0.04 0.00 0.00 34.50 32.35 2kup s PRO 136 CO 0.03 -0.85 1.04 -1.25 0.04 0.00 0.00 177.00 176.01 2kup s PRO 137 N -3.82 3.44 0.46 0.56 0.04 -1.26 -5.08 135.00 129.33 2kup s PRO 137 Ca 0.66 1.15 0.00 0.00 0.04 0.00 0.00 61.00 62.86 2kup s PRO 137 Cb -0.18 -2.05 -0.00 0.00 0.04 0.00 0.00 34.50 32.30 2kup s PRO 137 CO 0.33 -0.71 0.68 0.54 0.04 0.00 0.00 177.00 177.88 2kup s ASN 138 N -2.86 5.80 0.26 6.66 4.22 -1.26 -5.14 114.94 122.62 2kup s ASN 138 Ca 0.63 0.27 0.03 0.00 -2.14 0.00 0.00 52.86 51.64 2kup s ASN 138 Cb -0.15 -1.49 0.03 0.00 1.28 0.00 0.00 41.25 40.92 2kup s ASN 138 CO 0.36 -0.72 0.24 0.00 -2.04 0.00 0.00 177.10 174.94 2kup n ALA 139 N -2.09 0.45 -3.10 3.54 0.00 -1.26 -5.18 120.51 112.88 2kup n ALA 139 Ca 0.02 -1.03 -0.10 0.00 0.00 0.00 0.00 53.44 52.33 2kup n ALA 139 Cb 0.58 0.39 -0.04 0.00 0.00 0.00 0.00 19.45 20.37 2kup n ALA 139 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.50 177.02 2kup s LEU 140 N 0.00 0.32 0.00 0.00 -0.00 -1.26 -5.19 118.68 112.55 2kup s LEU 140 Ca 0.18 -0.45 0.00 0.00 -0.00 0.00 0.00 54.13 53.86 2kup s LEU 140 Cb -0.01 1.90 0.00 0.00 -0.00 0.00 0.00 46.19 48.07 2kup s LEU 140 CO 0.12 -0.94 0.00 0.61 -0.00 0.00 0.00 176.35 176.13 2kup n GLY 141 N -0.27 3.99 3.69 -3.48 0.00 -1.26 -5.19 105.19 102.66 2kup n GLY 141 Ca -0.12 -1.81 -0.08 0.00 0.00 0.00 0.00 46.02 44.00 2kup n GLY 141 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2kup s TYR 142 N 2.64 0.18 0.02 1.61 1.13 -1.26 -5.19 117.35 116.48 2kup s TYR 142 Ca 0.00 -0.59 0.01 0.00 -1.41 0.00 0.00 57.07 55.08 2kup s TYR 142 Cb 0.00 0.38 -0.01 0.00 -1.10 0.00 0.00 41.96 41.23 2kup s TYR 142 CO 0.00 -1.10 -0.03 0.99 -2.51 0.00 0.00 175.55 172.90 2kup s THR 143 N -3.90 0.18 0.66 -3.49 2.01 -1.26 -5.16 115.64 104.67 2kup s THR 143 Ca 0.19 -0.60 -0.16 0.00 0.31 0.00 0.00 61.69 61.43 2kup s THR 143 Cb -0.03 -0.25 0.00 0.00 0.01 0.00 0.00 72.50 72.24 2kup s THR 143 CO 0.09 -0.27 1.16 0.68 -0.69 0.00 0.00 174.62 175.59 2kup s VAL 144 N -0.88 2.79 0.11 3.82 -7.23 -1.26 -5.08 120.40 112.68 2kup s VAL 144 Ca -0.08 0.41 -0.09 0.00 -1.81 0.00 0.00 61.98 60.41 2kup s VAL 144 Cb -0.06 -3.00 -0.00 0.00 0.56 0.00 0.00 36.38 33.88 2kup s VAL 144 CO -0.00 -0.19 0.22 -0.44 -0.31 0.00 0.00 175.10 174.37 2kup s SER 145 N -2.12 0.10 0.00 4.85 0.01 -1.26 -5.38 113.70 109.90 2kup s SER 145 Ca 0.72 -0.72 0.00 0.00 1.31 0.00 0.00 55.95 57.26 2kup s SER 145 Cb -0.26 0.37 0.00 0.00 0.21 0.00 0.00 66.02 66.34 2kup s SER 145 CO 0.40 -0.78 0.00 -1.20 0.41 0.00 0.00 173.24 172.07