#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 -0.07 0.18 1.61 0.15 -1.26 -5.21 113.70 109.10 2kup s SER 2 Ca 0.00 -0.68 -0.24 0.00 0.70 0.00 0.00 55.95 55.73 2kup s SER 2 Cb 0.00 0.58 0.05 0.00 -1.71 0.00 0.00 66.02 64.95 2kup s SER 2 CO 0.00 -1.13 0.85 -0.94 1.20 0.00 0.00 173.24 173.23 2kup s SER 3 N -3.15 -0.24 0.00 5.45 1.04 -1.26 -5.18 113.70 110.35 2kup s SER 3 Ca 0.17 -0.41 0.00 0.00 0.48 0.00 0.00 55.95 56.19 2kup s SER 3 Cb -0.03 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.65 2kup s SER 3 CO 0.06 -1.02 0.00 0.61 0.98 0.00 0.00 173.24 173.86 2kup n GLY 4 N -0.44 3.95 3.34 7.32 0.00 -1.26 -5.19 105.19 112.91 2kup n GLY 4 Ca -0.06 -1.41 -0.12 0.00 0.00 0.00 0.00 46.02 44.43 2kup n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kup s SER 5 N 0.00 -0.30 -0.12 1.61 0.01 -1.26 -5.19 113.70 108.44 2kup s SER 5 Ca 0.00 -0.11 -0.29 0.00 1.31 0.00 0.00 55.95 56.86 2kup s SER 5 Cb 0.00 0.47 0.07 0.00 0.21 0.00 0.00 66.02 66.77 2kup s SER 5 CO 0.00 -0.77 0.69 -0.44 0.41 0.00 0.00 173.24 173.13 2kup s SER 6 N -2.38 -0.69 -0.05 2.44 0.01 -1.26 -5.06 113.70 106.70 2kup s SER 6 Ca -0.01 0.96 0.00 0.00 1.31 0.00 0.00 55.95 58.21 2kup s SER 6 Cb 0.00 0.85 0.05 0.00 0.21 0.00 0.00 66.02 67.13 2kup s SER 6 CO -0.07 -0.49 1.69 0.61 0.41 0.00 0.00 173.24 175.39 2kup n GLY 7 N 1.51 2.60 3.74 3.44 0.00 -1.26 -4.89 105.19 110.33 2kup n GLY 7 Ca -0.17 -0.17 -0.36 0.00 0.00 0.00 0.00 46.02 45.32 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 -0.32 3.98 0.87 0.99 1.43 -1.26 -5.12 118.68 119.25 2kup s LEU 8 Ca 0.06 0.25 -0.12 0.00 -1.03 0.00 0.00 54.13 53.29 2kup s LEU 8 Cb 0.04 -1.97 0.11 0.00 0.03 0.00 0.00 46.19 44.41 2kup s LEU 8 CO 0.00 0.32 1.09 0.20 0.23 0.00 0.00 176.35 178.20 2kup s ASN 9 N -0.51 3.72 -0.14 2.29 -0.87 -1.26 -5.08 114.94 113.08 2kup s ASN 9 Ca 0.11 1.44 -0.00 0.00 -1.57 0.00 0.00 52.86 52.83 2kup s ASN 9 Cb -0.12 -2.13 0.03 0.00 -0.02 0.00 0.00 41.25 39.01 2kup s ASN 9 CO 0.02 -2.48 -0.08 -0.13 -2.57 0.00 0.00 177.10 171.86 2kup s ARG 10 N -4.99 1.66 0.46 -0.60 3.00 -1.26 -5.03 118.95 112.19 2kup s ARG 10 Ca 0.63 -0.42 0.25 0.00 0.00 0.00 0.00 55.73 56.18 2kup s ARG 10 Cb -0.17 -1.86 0.55 0.00 0.00 0.00 0.00 34.95 33.47 2kup s ARG 10 CO 0.56 -0.32 1.69 0.38 0.00 0.00 0.00 175.30 177.60 2kup h ASP 11 N 8.13 0.00 -4.75 0.23 2.03 -2.09 -3.47 116.42 116.50 2kup h ASP 11 Ca -0.29 0.00 0.17 0.00 -0.73 0.00 0.00 57.03 56.17 2kup h ASP 11 Cb 1.12 0.00 -0.15 0.00 -0.83 0.00 0.00 39.33 39.48 2kup h ASP 11 CO 0.43 0.02 0.58 -0.94 -1.03 0.00 0.00 179.24 178.30 2kup s SER 12 N -6.11 -0.26 -0.19 4.15 1.04 -1.26 -5.16 113.70 105.90 2kup s SER 12 Ca 0.06 -0.08 -0.13 0.00 0.48 0.00 0.00 55.95 56.28 2kup s SER 12 Cb 0.06 0.33 -0.05 0.00 0.10 0.00 0.00 66.02 66.47 2kup s SER 12 CO 0.65 -0.56 0.28 0.54 0.98 0.00 0.00 173.24 175.13 2kup s VAL 13 N -2.95 5.30 0.74 5.02 0.11 -1.26 -5.10 120.40 122.26 2kup s VAL 13 Ca 0.08 0.48 -0.12 0.00 -2.93 0.00 0.00 61.98 59.50 2kup s VAL 13 Cb -0.01 -3.62 0.04 0.00 -1.53 0.00 0.00 36.38 31.27 2kup s VAL 13 CO -0.06 0.35 1.13 -2.16 -3.33 0.00 0.00 175.10 171.03 2kup s PRO 14 N 0.80 2.53 0.00 1.54 0.04 -1.26 -4.97 135.00 133.68 2kup s PRO 14 Ca 0.15 0.33 0.13 0.00 0.04 0.00 0.00 61.00 61.65 2kup s PRO 14 Cb -0.13 -2.00 0.64 0.00 0.04 0.00 0.00 34.50 33.05 2kup s PRO 14 CO 0.04 -1.24 1.36 -3.47 0.04 0.00 0.00 177.00 173.74 2kup n ASP 15 N -3.12 0.00 -0.27 6.66 2.03 -1.26 -3.65 116.55 116.95 2kup n ASP 15 Ca 0.07 0.21 0.04 0.00 0.52 0.00 0.00 54.79 55.63 2kup n ASP 15 Cb 0.59 -0.34 0.05 0.00 -0.72 0.00 0.00 41.12 40.69 2kup n ASP 15 CO 0.00 0.00 0.00 -0.46 -1.92 0.00 0.00 177.20 174.82 2kup n ASN 16 N -1.34 1.02 -4.71 1.67 0.23 -1.26 -4.59 115.26 106.28 2kup n ASN 16 Ca 0.05 -2.34 -0.39 0.00 -0.53 0.00 0.00 54.58 51.37 2kup n ASN 16 Cb 0.12 -0.26 0.03 0.00 -2.08 0.00 0.00 39.78 37.59 2kup n ASN 16 CO 0.00 0.00 0.00 1.57 -0.93 0.00 0.00 177.26 177.90 2kup n HIS 17 N -0.58 2.05 0.53 -2.53 -0.00 -1.24 -4.93 115.22 108.51 2kup n HIS 17 Ca 0.06 0.45 0.10 0.00 0.46 0.00 0.00 57.72 58.79 2kup n HIS 17 Cb 0.63 -2.34 0.41 0.00 -0.12 0.00 0.00 29.99 28.58 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 -0.66 0.08 0.00 1.57 -0.04 -1.26 -3.96 135.00 130.73 2kup n PRO 18 Ca 0.10 0.28 0.00 0.00 -0.04 0.00 0.00 63.50 63.84 2kup n PRO 18 Cb 0.43 -1.65 0.00 0.00 -0.04 0.00 0.00 33.50 32.25 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 -1.80 0.00 -4.39 0.52 -2.24 -1.26 -5.05 114.28 100.06 2kup n THR 19 Ca 0.04 -0.07 -0.30 0.00 -2.27 0.00 0.00 64.05 61.44 2kup n THR 19 Cb 0.23 0.49 -0.11 0.00 -2.10 0.00 0.00 70.33 68.84 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 -0.67 2.13 -0.07 -0.78 3.01 -1.25 -1.95 119.74 120.17 2kup s LYS 20 Ca 0.00 -0.99 -0.03 0.00 -1.01 0.00 0.00 55.97 53.95 2kup s LYS 20 Cb 0.00 -2.28 0.04 0.00 -1.01 0.00 0.00 37.83 34.58 2kup s LYS 20 CO 0.00 0.53 0.09 -0.06 0.51 0.00 0.00 175.35 176.42 2kup s PHE 21 N -1.09 0.02 0.08 3.18 0.40 -0.11 -3.76 117.98 116.69 2kup s PHE 21 Ca 0.18 0.26 -0.31 0.00 -0.60 0.00 0.00 56.93 56.47 2kup s PHE 21 Cb -0.11 -0.46 -0.08 0.00 0.51 0.00 0.00 43.02 42.89 2kup s PHE 21 CO 0.10 -0.25 1.51 0.15 0.70 0.00 0.00 175.22 177.42 2kup s LYS 22 N 2.19 4.25 0.11 0.44 1.02 -1.26 -0.71 119.74 125.79 2kup s LYS 22 Ca 0.04 2.17 0.02 0.00 0.02 0.00 0.00 55.97 58.23 2kup s LYS 22 Cb -0.13 -3.44 -0.04 0.00 -0.52 0.00 0.00 37.83 33.70 2kup s LYS 22 CO -0.04 -0.60 -0.07 0.14 -0.92 0.00 0.00 175.35 173.85 2kup s VAL 23 N 1.97 0.79 -0.08 3.17 -7.23 0.21 -4.70 120.40 114.53 2kup s VAL 23 Ca 0.68 -1.95 -0.01 0.00 -1.81 0.00 0.00 61.98 58.88 2kup s VAL 23 Cb -0.37 -1.71 0.03 0.00 0.56 0.00 0.00 36.38 34.89 2kup s VAL 23 CO 0.30 -0.85 0.00 -0.89 -0.31 0.00 0.00 175.10 173.36 2kup s THR 24 N -3.55 0.41 0.20 5.32 2.01 -0.71 -0.84 115.64 118.47 2kup s THR 24 Ca 0.13 0.05 -0.31 0.00 0.31 0.00 0.00 61.69 61.87 2kup s THR 24 Cb 0.05 -0.59 -0.10 0.00 0.01 0.00 0.00 72.50 71.87 2kup s THR 24 CO -0.04 0.22 1.47 0.21 -0.69 0.00 0.00 174.62 175.80 2kup s ASN 25 N 1.96 6.67 0.14 3.53 3.04 -0.29 -0.65 114.94 129.35 2kup s ASN 25 Ca 0.05 2.58 0.07 0.00 0.04 0.00 0.00 52.86 55.60 2kup s ASN 25 Cb -0.13 -2.61 -0.04 0.00 -1.54 0.00 0.00 41.25 36.94 2kup s ASN 25 CO -0.06 -0.73 -0.15 0.68 -3.04 0.00 0.00 177.10 173.81 2kup s VAL 26 N 0.56 1.50 0.00 -5.21 -7.23 -0.34 -1.64 120.40 108.05 2kup s VAL 26 Ca 0.64 -1.84 0.00 0.00 -1.81 0.00 0.00 61.98 58.97 2kup s VAL 26 Cb -0.41 -1.69 0.00 0.00 0.56 0.00 0.00 36.38 34.84 2kup s VAL 26 CO 0.37 -0.42 0.00 -0.90 -0.31 0.00 0.00 175.10 173.84 2kup n ASP 27 N 0.34 0.00 0.31 4.85 5.75 -1.06 -4.48 116.55 122.26 2kup n ASP 27 Ca -0.14 -0.89 0.19 0.00 -0.01 0.00 0.00 54.79 53.94 2kup n ASP 27 Cb 0.57 0.00 0.99 0.00 -1.03 0.00 0.00 41.12 41.66 2kup n ASP 27 CO 0.00 0.00 0.00 -0.78 -0.11 0.00 0.00 177.20 176.31 2kup h ASP 28 N 0.00 0.00 0.21 -1.12 1.82 -2.00 -2.01 116.42 113.32 2kup h ASP 28 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 2kup h ASP 28 Cb 0.00 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.01 2kup h ASP 28 CO 0.00 0.02 -0.81 -0.62 -1.61 0.00 0.00 179.24 176.22 2kup n GLU 29 N -3.26 0.01 -0.89 0.28 1.02 -1.26 -4.99 120.64 111.56 2kup n GLU 29 Ca -0.02 -0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 2kup n GLU 29 Cb 0.15 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.07 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 1.49 0.49 3.81 0.62 0.00 -0.76 -5.07 105.19 105.77 2kup n GLY 30 Ca 0.04 -0.62 -0.34 0.00 0.00 0.00 0.00 46.02 45.11 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 4.10 -0.12 1.61 -7.23 -1.26 -4.75 120.40 110.75 2kup s VAL 31 Ca 0.00 1.33 -0.23 0.00 -1.81 0.00 0.00 61.98 61.27 2kup s VAL 31 Cb 0.00 -3.55 -0.03 0.00 0.56 0.00 0.00 36.38 33.36 2kup s VAL 31 CO 0.00 -0.26 0.71 -1.61 -0.31 0.00 0.00 175.10 173.63 2kup s GLU 32 N -3.15 4.35 -0.14 4.82 2.02 -1.26 -2.55 118.70 122.79 2kup s GLU 32 Ca 0.64 0.85 -0.08 0.00 0.02 0.00 0.00 54.97 56.40 2kup s GLU 32 Cb -0.13 -3.51 -0.06 0.00 0.10 0.00 0.00 34.13 30.53 2kup s GLU 32 CO 0.17 -0.10 -0.20 1.28 0.02 0.00 0.00 175.26 176.43 2kup n LEU 33 N 4.42 1.14 -3.60 1.80 4.77 -0.65 -5.03 117.00 119.84 2kup n LEU 33 Ca 0.00 0.19 -0.15 0.00 -0.03 0.00 0.00 56.01 56.02 2kup n LEU 33 Cb 0.50 -0.47 -0.07 0.00 -2.33 0.00 0.00 43.42 41.06 2kup n LEU 33 CO 0.47 0.23 0.40 -0.83 -1.33 0.00 0.00 177.39 176.33 2kup s GLY 34 N -5.20 -0.53 0.26 -0.72 0.00 -1.24 -5.03 107.32 94.86 2kup s GLY 34 Ca -0.21 1.72 -0.10 0.00 0.00 0.00 0.00 44.72 46.13 2kup s GLY 34 CO 0.27 1.42 0.59 -1.35 0.00 0.00 0.00 173.10 174.03 2kup s SER 35 N -0.17 6.62 0.31 1.64 1.04 -1.26 -1.13 113.70 120.74 2kup s SER 35 Ca -0.04 0.95 -0.18 0.00 0.48 0.00 0.00 55.95 57.16 2kup s SER 35 Cb -0.03 -2.24 0.03 0.00 0.10 0.00 0.00 66.02 63.87 2kup s SER 35 CO 0.04 -0.13 0.72 -0.83 0.98 0.00 0.00 173.24 174.02 2kup s GLY 36 N -2.50 0.12 -0.20 7.32 0.00 -0.02 -4.73 107.32 107.31 2kup s GLY 36 Ca 0.48 -0.50 -0.02 0.00 0.00 0.00 0.00 44.72 44.68 2kup s GLY 36 CO 0.22 -0.21 -0.11 0.14 0.00 0.00 0.00 173.10 173.14 2kup s VAL 37 N -3.46 2.82 -0.03 1.40 1.01 0.60 -0.62 120.40 122.12 2kup s VAL 37 Ca 0.14 -0.68 -0.24 0.00 0.00 0.00 0.00 61.98 61.20 2kup s VAL 37 Cb -0.05 -2.25 -0.04 0.00 0.00 0.00 0.00 36.38 34.04 2kup s VAL 37 CO 0.09 0.48 0.71 -0.32 0.00 0.00 0.00 175.10 176.05 2kup s MET 38 N 1.31 4.44 -0.12 2.72 1.75 0.11 -1.03 119.30 128.48 2kup s MET 38 Ca 0.04 0.92 0.02 0.00 -1.25 0.00 0.00 55.69 55.42 2kup s MET 38 Cb -0.14 -3.41 0.00 0.00 2.84 0.00 0.00 34.83 34.12 2kup s MET 38 CO -0.06 0.16 -0.20 -2.00 -0.65 0.00 0.00 175.02 172.27 2kup s GLU 39 N 0.44 3.12 -0.16 4.11 2.12 -0.01 -0.93 118.70 127.38 2kup s GLU 39 Ca 0.37 -0.82 -0.03 0.00 0.36 0.00 0.00 54.97 54.85 2kup s GLU 39 Cb -0.19 -2.44 -0.02 0.00 0.26 0.00 0.00 34.13 31.74 2kup s GLU 39 CO 0.19 0.11 -0.05 -0.51 -0.54 0.00 0.00 175.26 174.46 2kup s LEU 40 N 0.55 3.08 -0.01 2.70 1.02 -0.82 -2.25 118.68 122.95 2kup s LEU 40 Ca -0.12 -0.22 -0.29 0.00 0.02 0.00 0.00 54.13 53.52 2kup s LEU 40 Cb -0.17 -1.74 0.07 0.00 0.02 0.00 0.00 46.19 44.37 2kup s LEU 40 CO 0.04 0.13 0.68 0.28 0.02 0.00 0.00 176.35 177.50 2kup s THR 41 N 0.59 0.00 0.37 5.49 -1.32 -1.25 -4.82 115.64 114.70 2kup s THR 41 Ca -0.04 0.00 0.31 0.00 -1.21 0.00 0.00 61.69 60.76 2kup s THR 41 Cb -0.15 -1.00 0.31 0.00 -1.51 0.00 0.00 72.50 70.16 2kup s THR 41 CO 0.03 0.00 1.95 1.56 -2.21 0.00 0.00 174.62 175.94 2kup h GLN 42 N 2.76 0.00 0.02 7.08 7.50 -1.99 -2.76 115.11 127.71 2kup h GLN 42 Ca -0.28 0.00 -0.00 0.00 0.50 0.00 0.00 58.65 58.87 2kup h GLN 42 Cb 1.18 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.71 2kup h GLN 42 CO 0.38 0.00 -0.01 1.03 -1.50 0.00 0.00 178.83 178.73 2kup h SER 43 N 0.00 -0.02 -5.92 1.46 0.87 -1.97 -3.44 113.55 104.53 2kup h SER 43 Ca 0.00 -0.73 0.38 0.00 -1.23 0.00 0.00 61.79 60.21 2kup h SER 43 Cb 0.25 0.01 -0.10 0.00 -0.44 0.00 0.00 62.40 62.11 2kup h SER 43 CO 0.00 0.80 0.95 -1.83 -0.53 0.00 0.00 176.83 176.23 2kup s GLU 44 N -2.46 0.17 0.10 2.24 -1.05 -1.04 -4.66 118.70 111.99 2kup s GLU 44 Ca -0.15 -0.10 -0.22 0.00 -0.15 0.00 0.00 54.97 54.34 2kup s GLU 44 Cb -0.02 0.05 -0.07 0.00 -0.44 0.00 0.00 34.13 33.65 2kup s GLU 44 CO 0.56 -0.08 0.67 -0.51 0.95 0.00 0.00 175.26 176.86 2kup s LEU 45 N -3.43 4.54 -0.01 1.83 1.43 -0.51 -3.82 118.68 118.71 2kup s LEU 45 Ca 0.23 1.42 0.00 0.00 -1.03 0.00 0.00 54.13 54.76 2kup s LEU 45 Cb 0.03 -3.08 0.01 0.00 0.03 0.00 0.00 46.19 43.18 2kup s LEU 45 CO -0.04 0.22 -0.00 -0.69 0.23 0.00 0.00 176.35 176.07 2kup s VAL 46 N -0.98 0.11 -0.19 -1.59 1.01 -0.95 -1.29 120.40 116.52 2kup s VAL 46 Ca 0.33 0.04 -0.09 0.00 0.00 0.00 0.00 61.98 62.25 2kup s VAL 46 Cb -0.21 -0.17 -0.05 0.00 0.00 0.00 0.00 36.38 35.95 2kup s VAL 46 CO 0.22 0.09 0.13 -0.76 0.00 0.00 0.00 175.10 174.78 2kup s LEU 47 N 0.55 4.22 -0.07 3.92 1.43 0.14 -0.83 118.68 128.05 2kup s LEU 47 Ca -0.05 0.26 0.01 0.00 -1.03 0.00 0.00 54.13 53.32 2kup s LEU 47 Cb -0.08 -2.08 -0.03 0.00 0.03 0.00 0.00 46.19 44.03 2kup s LEU 47 CO -0.01 0.21 -0.08 -1.00 0.23 0.00 0.00 176.35 175.70 2kup s HIS 48 N 0.15 2.91 0.00 0.29 3.76 -0.20 -2.44 115.29 119.77 2kup s HIS 48 Ca 0.09 -0.02 0.00 0.00 -0.15 0.00 0.00 55.06 54.98 2kup s HIS 48 Cb -0.11 -1.71 0.00 0.00 1.11 0.00 0.00 32.58 31.87 2kup s HIS 48 CO -0.01 0.29 0.00 1.47 -0.85 0.00 0.00 174.74 175.64 2kup n LEU 49 N 2.29 0.00 0.00 0.89 -0.00 -1.26 -0.29 117.00 118.63 2kup n LEU 49 Ca -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.83 2kup n LEU 49 Cb 0.53 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.95 2kup n LEU 49 CO 0.27 0.00 0.00 1.57 -0.00 0.00 0.00 177.39 179.23 2kup n HIS 50 N 0.00 -0.47 0.09 1.47 -0.00 -1.26 -4.87 115.22 110.18 2kup n HIS 50 Ca 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 57.72 57.78 2kup n HIS 50 Cb 0.00 0.00 0.31 0.00 -0.00 0.00 0.00 29.99 30.30 2kup n HIS 50 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.34 176.88 2kup n ARG 51 N 0.00 0.07 -0.76 1.57 5.12 -1.26 -4.71 116.66 116.69 2kup n ARG 51 Ca 0.00 0.56 -0.32 0.00 -1.93 0.00 0.00 57.85 56.16 2kup n ARG 51 Cb 0.00 -1.78 0.15 0.00 -1.16 0.00 0.00 32.46 29.66 2kup n ARG 51 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2kup n ARG 52 N -1.89 -0.33 -1.83 5.56 5.12 -1.26 -4.98 116.66 117.04 2kup n ARG 52 Ca -0.01 -0.04 -0.41 0.00 -1.93 0.00 0.00 57.85 55.47 2kup n ARG 52 Cb 0.06 -2.21 0.00 0.00 -1.16 0.00 0.00 32.46 29.15 2kup n ARG 52 CO 0.00 0.00 0.00 -1.83 -1.93 0.00 0.00 177.63 173.87 2kup s GLU 53 N -4.24 4.05 0.69 5.56 -1.05 -1.26 -4.88 118.70 117.56 2kup s GLU 53 Ca 0.64 2.51 -0.11 0.00 -0.15 0.00 0.00 54.97 57.86 2kup s GLU 53 Cb -0.23 -2.92 0.01 0.00 -0.44 0.00 0.00 34.13 30.55 2kup s GLU 53 CO 0.60 -0.56 1.06 0.00 0.95 0.00 0.00 175.26 177.32 2kup s ALA 54 N -1.14 2.65 -0.03 -0.84 0.00 -1.26 -4.92 121.76 116.22 2kup s ALA 54 Ca 0.54 0.14 0.02 0.00 0.00 0.00 0.00 51.96 52.66 2kup s ALA 54 Cb -0.45 -3.19 0.01 0.00 0.00 0.00 0.00 23.12 19.48 2kup s ALA 54 CO 0.61 -1.23 -0.07 0.08 0.00 0.00 0.00 175.76 175.15 2kup s VAL 55 N -2.96 0.66 0.07 0.00 1.01 -1.02 -5.02 120.40 113.13 2kup s VAL 55 Ca 0.59 -0.27 0.07 0.00 0.00 0.00 0.00 61.98 62.38 2kup s VAL 55 Cb -0.15 -0.61 -0.03 0.00 0.00 0.00 0.00 36.38 35.60 2kup s VAL 55 CO 0.53 0.22 -0.20 -0.13 0.00 0.00 0.00 175.10 175.52 2kup s ARG 56 N 0.39 1.21 -0.12 2.72 0.52 -1.26 -0.68 118.95 121.72 2kup s ARG 56 Ca -0.06 -1.00 -0.04 0.00 -0.52 0.00 0.00 55.73 54.12 2kup s ARG 56 Cb -0.10 -1.36 0.06 0.00 0.52 0.00 0.00 34.95 34.07 2kup s ARG 56 CO 0.00 0.33 0.18 -1.58 0.02 0.00 0.00 175.30 174.26 2kup s TRP 57 N -0.96 -0.20 0.50 -0.53 0.51 -0.41 -4.46 118.94 113.38 2kup s TRP 57 Ca 0.06 0.50 -0.21 0.00 -2.12 0.00 0.00 56.10 54.33 2kup s TRP 57 Cb -0.09 -0.29 -0.07 0.00 -0.81 0.00 0.00 33.47 32.21 2kup s TRP 57 CO 0.03 -0.37 1.12 -1.25 -0.51 0.00 0.00 176.95 175.97 2kup s PRO 58 N 2.30 3.60 0.55 4.98 0.04 -1.26 -1.42 135.00 143.79 2kup s PRO 58 Ca 0.04 1.62 0.23 0.00 0.04 0.00 0.00 61.00 62.93 2kup s PRO 58 Cb -0.13 -2.18 1.53 0.00 0.04 0.00 0.00 34.50 33.77 2kup s PRO 58 CO -0.08 -0.65 2.19 1.88 0.04 0.00 0.00 177.00 180.39 2kup h TYR 59 N 1.60 0.00 -0.99 0.56 0.05 -1.95 -1.53 116.97 114.71 2kup h TYR 59 Ca -0.50 0.00 0.08 0.00 0.05 0.00 0.00 58.73 58.36 2kup h TYR 59 Cb 1.25 0.00 -0.07 0.00 1.01 0.00 0.00 36.73 38.92 2kup h TYR 59 CO 0.53 0.01 0.64 -0.07 -1.05 0.00 0.00 178.16 178.22 2kup h LEU 60 N 0.00 0.99 -0.83 3.88 -0.00 -1.96 -1.78 115.31 115.61 2kup h LEU 60 Ca -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 57.88 57.90 2kup h LEU 60 Cb 0.03 -0.19 0.00 0.00 -0.00 0.00 0.00 40.66 40.50 2kup h LEU 60 CO 0.00 0.60 0.00 0.00 -0.00 0.00 0.00 178.44 179.04 2kup s LEU 62 N -5.46 4.40 0.50 0.00 1.43 -0.67 -4.20 118.68 114.68 2kup s LEU 62 Ca 0.04 -2.58 0.15 0.00 -1.03 0.00 0.00 54.13 50.71 2kup s LEU 62 Cb 0.09 -2.49 1.19 0.00 0.03 0.00 0.00 46.19 45.00 2kup s LEU 62 CO 0.52 -1.01 2.11 0.08 0.23 0.00 0.00 176.35 178.28 2kup h ARG 63 N 7.63 0.13 -2.75 1.70 -0.00 -1.80 -3.44 114.38 115.85 2kup h ARG 63 Ca 0.36 -0.01 -0.10 0.00 -0.00 0.00 0.00 59.98 60.23 2kup h ARG 63 Cb 0.89 -0.03 -0.20 0.00 -0.00 0.00 0.00 29.97 30.63 2kup h ARG 63 CO 1.35 0.08 -0.16 -0.98 -0.00 0.00 0.00 179.97 180.26 2kup s ARG 64 N -5.16 0.74 -0.19 0.08 1.70 -1.26 -5.08 118.95 109.77 2kup s ARG 64 Ca -0.06 0.01 -0.04 0.00 -0.47 0.00 0.00 55.73 55.18 2kup s ARG 64 Cb 0.17 0.34 0.09 0.00 -0.57 0.00 0.00 34.95 34.99 2kup s ARG 64 CO 0.69 -0.20 0.25 1.52 -1.08 0.00 0.00 175.30 176.48 2kup s TYR 65 N -1.10 -0.39 0.32 5.89 1.13 -1.26 -2.91 117.35 119.02 2kup s TYR 65 Ca -0.11 0.47 0.10 0.00 -1.41 0.00 0.00 57.07 56.12 2kup s TYR 65 Cb -0.04 -0.24 -0.06 0.00 -1.10 0.00 0.00 41.96 40.53 2kup s TYR 65 CO 0.05 -0.57 -0.09 0.20 -2.51 0.00 0.00 175.55 172.63 2kup s GLY 66 N 2.38 2.02 -0.04 5.49 0.00 -0.39 -5.03 107.32 111.75 2kup s GLY 66 Ca 0.07 -1.95 -0.08 0.00 0.00 0.00 0.00 44.72 42.76 2kup s GLY 66 CO -0.12 -1.95 0.19 -2.52 0.00 0.00 0.00 173.10 168.70 2kup s TYR 67 N -2.53 -0.11 0.20 1.90 1.13 -1.26 -2.19 117.35 114.49 2kup s TYR 67 Ca 0.32 0.25 0.02 0.00 -1.41 0.00 0.00 57.07 56.25 2kup s TYR 67 Cb -0.01 0.03 -0.01 0.00 -1.10 0.00 0.00 41.96 40.87 2kup s TYR 67 CO 0.17 -0.21 0.22 -3.47 -2.51 0.00 0.00 175.55 169.76 2kup n ASP 68 N 2.20 -0.60 -4.57 -0.18 -0.08 0.21 -5.02 116.55 108.50 2kup n ASP 68 Ca -0.18 -2.21 -0.46 0.00 -1.51 0.00 0.00 54.79 50.43 2kup n ASP 68 Cb 0.57 1.23 -0.04 0.00 2.34 0.00 0.00 41.12 45.22 2kup n ASP 68 CO 0.00 0.00 0.00 -1.20 0.12 0.00 0.00 177.20 176.12 2kup n SER 69 N -2.04 3.03 -1.70 1.67 7.64 -1.26 -2.02 113.62 118.94 2kup n SER 69 Ca 0.03 0.44 -0.10 0.00 1.01 0.00 0.00 58.87 60.25 2kup n SER 69 Cb 0.35 -1.44 -0.03 0.00 -1.01 0.00 0.00 64.21 62.08 2kup n SER 69 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 2kup n ASN 70 N 10.02 -2.84 -3.94 6.43 6.94 -1.26 -4.96 115.26 125.65 2kup n ASN 70 Ca 0.31 0.25 -0.22 0.00 -0.02 0.00 0.00 54.58 54.90 2kup n ASN 70 Cb 0.36 -2.65 -0.16 0.00 -2.36 0.00 0.00 39.78 34.96 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 -4.08 1.43 -0.02 -4.53 1.98 -0.86 -1.33 118.68 111.28 2kup s LEU 71 Ca 0.00 -0.19 0.06 0.00 -2.89 0.00 0.00 54.13 51.11 2kup s LEU 71 Cb 0.00 -0.60 -0.01 0.00 0.66 0.00 0.00 46.19 46.24 2kup s LEU 71 CO 0.00 -0.03 -0.21 0.12 -1.89 0.00 0.00 176.35 174.35 2kup s PHE 72 N 0.85 1.90 0.06 5.38 5.36 -0.22 -0.62 117.98 130.69 2kup s PHE 72 Ca -0.12 -0.40 -0.18 0.00 -0.96 0.00 0.00 56.93 55.27 2kup s PHE 72 Cb -0.15 -1.23 0.04 0.00 -0.34 0.00 0.00 43.02 41.34 2kup s PHE 72 CO 0.01 -0.06 0.42 0.45 -1.46 0.00 0.00 175.22 174.58 2kup s SER 73 N -0.40 -0.29 -0.03 6.13 0.15 -0.93 -0.43 113.70 117.89 2kup s SER 73 Ca 0.06 -0.03 -0.14 0.00 0.70 0.00 0.00 55.95 56.54 2kup s SER 73 Cb -0.09 0.44 0.02 0.00 -1.71 0.00 0.00 66.02 64.68 2kup s SER 73 CO -0.00 -0.70 0.30 0.72 1.20 0.00 0.00 173.24 174.76 2kup s PHE 74 N -2.68 -0.20 0.03 3.44 -0.12 -1.05 -1.26 117.98 116.14 2kup s PHE 74 Ca -0.04 0.35 -0.00 0.00 -0.05 0.00 0.00 56.93 57.19 2kup s PHE 74 Cb -0.00 0.09 -0.04 0.00 -0.63 0.00 0.00 43.02 42.44 2kup s PHE 74 CO -0.04 -0.35 0.15 -2.00 -0.05 0.00 0.00 175.22 172.93 2kup s GLU 75 N -1.07 3.25 -0.21 1.99 -6.30 -1.14 -2.28 118.70 112.94 2kup s GLU 75 Ca -0.11 -0.46 -0.15 0.00 -2.50 0.00 0.00 54.97 51.75 2kup s GLU 75 Cb -0.05 -2.96 0.06 0.00 0.00 0.00 0.00 34.13 31.18 2kup s GLU 75 CO 0.03 0.63 0.53 -1.12 0.02 0.00 0.00 175.26 175.36 2kup s SER 76 N -2.14 -0.63 0.91 -1.70 0.01 -1.15 -4.05 113.70 104.94 2kup s SER 76 Ca 0.29 1.12 -0.13 0.00 1.31 0.00 0.00 55.95 58.54 2kup s SER 76 Cb -0.13 1.06 0.14 0.00 0.21 0.00 0.00 66.02 67.30 2kup s SER 76 CO 0.21 -0.20 1.15 -0.83 0.41 0.00 0.00 173.24 173.98 2kup s GLY 77 N 0.91 1.58 0.20 3.44 0.00 -1.26 -2.53 107.32 109.67 2kup s GLY 77 Ca -0.05 -0.57 0.13 0.00 0.00 0.00 0.00 44.72 44.23 2kup s GLY 77 CO -0.08 -0.01 1.39 -0.96 0.00 0.00 0.00 173.10 173.45 2kup n ARG 78 N -3.74 0.08 0.15 2.90 0.00 -1.26 -3.08 116.66 111.71 2kup n ARG 78 Ca 0.07 0.58 0.13 0.00 -0.00 0.00 0.00 57.85 58.63 2kup n ARG 78 Cb 0.59 -1.79 0.39 0.00 -0.00 0.00 0.00 32.46 31.65 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 -7.41 2.89 0.11 -1.92 -3.41 114.38 104.64 2kup h ARG 79 Ca 0.00 0.00 -0.46 0.00 0.10 0.00 0.00 59.98 59.62 2kup h ARG 79 Cb 0.03 0.00 0.11 0.00 1.11 0.00 0.00 29.97 31.22 2kup h ARG 79 CO 0.00 0.00 0.24 0.00 0.10 0.00 0.00 179.97 180.31 2kup h GLN 81 N -0.96 0.93 0.00 0.00 4.15 -1.92 -2.96 115.11 114.35 2kup h GLN 81 Ca -0.41 -0.06 0.00 0.00 0.77 0.00 0.00 58.65 58.96 2kup h GLN 81 Cb 1.26 -0.21 0.00 0.00 0.21 0.00 0.00 27.48 28.74 2kup h GLN 81 CO 0.42 0.62 -0.99 0.25 -1.93 0.00 0.00 178.83 177.20 2kup n THR 82 N -4.64 0.35 -2.77 2.39 -2.24 -1.26 -5.09 114.28 101.03 2kup n THR 82 Ca 0.15 -0.37 0.00 0.00 -2.27 0.00 0.00 64.05 61.56 2kup n THR 82 Cb 0.27 -0.07 0.00 0.00 -2.10 0.00 0.00 70.33 68.43 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 1.29 -1.97 3.70 3.38 0.00 -1.12 -4.93 105.19 105.54 2kup n GLY 83 Ca 0.01 -1.62 -0.42 0.00 0.00 0.00 0.00 46.02 43.99 2kup n GLY 83 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2kup s GLN 84 N 0.00 4.25 0.00 1.61 0.74 -1.25 -4.62 119.66 120.39 2kup s GLN 84 Ca 0.00 2.15 0.00 0.00 0.05 0.00 0.00 55.36 57.56 2kup s GLN 84 Cb 0.00 -3.47 0.00 0.00 1.10 0.00 0.00 33.01 30.64 2kup s GLN 84 CO 0.00 -0.60 0.00 0.41 -0.55 0.00 0.00 175.29 174.55 2kup n GLY 85 N 3.74 2.26 3.63 2.59 0.00 -1.05 -4.96 105.19 111.41 2kup n GLY 85 Ca 0.14 -0.88 -0.35 0.00 0.00 0.00 0.00 46.02 44.93 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 4.50 -0.11 -0.61 1.01 -1.26 -2.95 121.20 119.78 2kup s ILE 86 Ca 0.00 -0.15 0.01 0.00 0.00 0.00 0.00 60.65 60.51 2kup s ILE 86 Cb 0.00 -2.97 0.02 0.00 0.01 0.00 0.00 42.46 39.51 2kup s ILE 86 CO 0.00 0.52 -0.14 -0.36 0.00 0.00 0.00 174.94 174.96 2kup s PHE 87 N -0.09 1.93 0.03 3.97 0.08 -0.97 -5.02 117.98 117.92 2kup s PHE 87 Ca 0.05 -0.93 0.08 0.00 0.12 0.00 0.00 56.93 56.25 2kup s PHE 87 Cb -0.12 -1.41 -0.02 0.00 -0.57 0.00 0.00 43.02 40.89 2kup s PHE 87 CO 0.02 -0.50 -0.22 0.00 -0.10 0.00 0.00 175.22 174.42 2kup s ALA 88 N 1.10 1.87 -0.03 5.36 0.00 -1.26 -2.52 121.76 126.27 2kup s ALA 88 Ca -0.04 -1.08 -0.01 0.00 0.00 0.00 0.00 51.96 50.83 2kup s ALA 88 Cb -0.14 -0.39 0.03 0.00 0.00 0.00 0.00 23.12 22.62 2kup s ALA 88 CO -0.03 0.43 0.05 -0.06 0.00 0.00 0.00 175.76 176.15 2kup s PHE 89 N -0.75 0.01 0.21 0.00 0.40 0.43 -1.20 117.98 117.08 2kup s PHE 89 Ca 0.08 0.21 -0.30 0.00 -0.60 0.00 0.00 56.93 56.32 2kup s PHE 89 Cb -0.09 -0.27 -0.08 0.00 0.51 0.00 0.00 43.02 43.09 2kup s PHE 89 CO 0.01 -0.12 1.19 0.15 0.70 0.00 0.00 175.22 177.15 2kup s LYS 90 N 1.33 4.50 -0.28 0.44 1.02 0.18 -1.05 119.74 125.88 2kup s LYS 90 Ca -0.06 1.89 -0.17 0.00 0.02 0.00 0.00 55.97 57.65 2kup s LYS 90 Cb -0.13 -3.22 0.10 0.00 -0.52 0.00 0.00 37.83 34.07 2kup s LYS 90 CO -0.03 -0.05 0.82 0.00 -0.92 0.00 0.00 175.35 175.16 2kup n SER 92 N 3.81 0.00 -0.73 0.00 2.88 -1.26 -3.44 113.62 114.88 2kup n SER 92 Ca -0.18 0.32 0.05 0.00 -1.33 0.00 0.00 58.87 57.73 2kup n SER 92 Cb 0.58 -0.42 0.10 0.00 -0.75 0.00 0.00 64.21 63.73 2kup n SER 92 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 2kup n ARG 93 N -1.42 0.77 -0.28 -1.46 1.74 -1.26 -4.90 116.66 109.85 2kup n ARG 93 Ca 0.06 -2.35 0.19 0.00 -0.77 0.00 0.00 57.85 54.98 2kup n ARG 93 Cb 0.17 -0.92 0.48 0.00 -1.02 0.00 0.00 32.46 31.17 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 0.60 2.14 -0.29 7.54 0.00 -1.88 -0.80 119.26 126.57 2kup h ALA 94 Ca -0.07 0.04 -0.16 0.00 0.00 0.00 0.00 54.91 54.72 2kup h ALA 94 Cb 1.33 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 2kup h ALA 94 CO 0.03 -0.46 -0.45 1.49 0.00 0.00 0.00 179.25 179.85 2kup h GLU 95 N 0.46 0.75 -0.17 0.00 4.81 -1.89 -1.69 114.58 116.84 2kup h GLU 95 Ca 0.52 -0.42 -0.09 0.00 -0.13 0.00 0.00 59.36 59.24 2kup h GLU 95 Cb 1.22 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.61 2kup h GLU 95 CO -0.23 1.04 -0.30 0.93 -0.73 0.00 0.00 179.01 179.72 2kup h GLU 96 N 0.60 0.33 0.10 1.92 4.39 -1.58 0.98 114.58 121.31 2kup h GLU 96 Ca 0.04 -0.13 -0.00 0.00 0.34 0.00 0.00 59.36 59.61 2kup h GLU 96 Cb 1.01 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 29.64 2kup h GLU 96 CO 0.10 0.60 -0.05 0.82 -1.16 0.00 0.00 179.01 179.32 2kup h ILE 97 N 0.29 0.98 -0.73 3.13 2.04 -1.23 -1.89 117.51 120.11 2kup h ILE 97 Ca 0.04 -0.28 -0.01 0.00 1.00 0.00 0.00 64.86 65.61 2kup h ILE 97 Cb 0.67 1.17 -0.04 0.00 -0.74 0.00 0.00 36.82 37.89 2kup h ILE 97 CO 0.05 0.07 0.43 0.15 0.00 0.00 0.00 178.15 178.85 2kup h PHE 98 N -0.26 0.96 -0.01 1.37 3.57 -0.94 0.66 116.94 122.28 2kup h PHE 98 Ca -0.01 -0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.38 2kup h PHE 98 Cb 0.21 -0.32 -0.01 0.00 2.79 0.00 0.00 35.95 38.63 2kup h PHE 98 CO -0.03 0.64 -0.48 -0.91 -2.23 0.00 0.00 178.31 175.30 2kup h ASN 99 N 1.00 0.03 0.37 0.41 2.35 -0.79 -3.21 115.58 115.74 2kup h ASN 99 Ca 0.26 -0.02 -0.32 0.00 -0.55 0.00 0.00 56.30 55.68 2kup h ASN 99 Cb -0.03 -0.01 -0.00 0.00 0.05 0.00 0.00 38.32 38.33 2kup h ASN 99 CO -0.05 0.51 -1.59 0.25 -1.65 0.00 0.00 177.43 174.90 2kup h LEU 100 N 0.03 0.48 -0.04 1.61 5.85 -0.66 -3.34 115.31 119.23 2kup h LEU 100 Ca -0.00 -0.67 0.04 0.00 0.84 0.00 0.00 57.88 58.09 2kup h LEU 100 Cb 0.87 -0.15 -0.05 0.00 0.37 0.00 0.00 40.66 41.69 2kup h LEU 100 CO 0.06 1.56 -0.27 -0.07 -0.34 0.00 0.00 178.44 179.38 2kup h LEU 101 N 0.08 -0.80 -2.28 2.25 3.38 -0.92 -1.63 115.31 115.38 2kup h LEU 101 Ca -0.27 0.11 0.02 0.00 0.09 0.00 0.00 57.88 57.83 2kup h LEU 101 Cb 2.05 0.33 -0.00 0.00 0.09 0.00 0.00 40.66 43.13 2kup h LEU 101 CO 0.17 -0.33 0.06 0.06 0.09 0.00 0.00 178.44 178.50 2kup h GLN 102 N -0.38 0.00 -0.02 1.13 3.07 -1.73 0.88 115.11 118.05 2kup h GLN 102 Ca 0.07 0.00 -0.12 0.00 0.09 0.00 0.00 58.65 58.70 2kup h GLN 102 Cb 0.49 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.04 2kup h GLN 102 CO -0.26 0.00 -0.54 0.22 0.09 0.00 0.00 178.83 178.34 2kup h ASP 103 N 0.00 0.07 0.16 0.06 3.58 -1.42 -2.08 116.42 116.79 2kup h ASP 103 Ca 0.03 -0.04 -0.36 0.00 0.42 0.00 0.00 57.03 57.09 2kup h ASP 103 Cb 0.16 -0.02 -0.03 0.00 1.72 0.00 0.00 39.33 41.16 2kup h ASP 103 CO -0.00 0.60 -2.02 0.18 -2.88 0.00 0.00 179.24 175.11 2kup n LEU 104 N -3.91 2.37 0.17 2.28 4.77 -0.70 -3.99 117.00 117.99 2kup n LEU 104 Ca -0.02 0.20 0.03 0.00 -0.03 0.00 0.00 56.01 56.19 2kup n LEU 104 Cb 0.55 -0.88 0.28 0.00 -2.33 0.00 0.00 43.42 41.04 2kup n LEU 104 CO 0.42 0.79 0.61 0.24 -1.33 0.00 0.00 177.39 178.12 2kup h MET 105 N 0.05 0.00 0.00 3.23 2.86 -0.90 -1.53 114.93 118.64 2kup h MET 105 Ca -0.42 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.22 2kup h MET 105 Cb 2.02 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.68 2kup h MET 105 CO 0.07 0.47 0.00 -0.56 1.06 0.00 0.00 176.91 177.94 2kup h GLN 106 N 0.00 0.00 0.00 1.72 -0.00 -1.57 -3.35 115.11 111.91 2kup h GLN 106 Ca -0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 58.65 58.43 2kup h GLN 106 Cb 0.95 0.00 -0.04 0.00 -0.00 0.00 0.00 27.48 28.40 2kup h GLN 106 CO 0.06 0.00 -1.47 0.00 -0.00 0.00 0.00 178.83 177.42 2kup n ASN 108 N -3.00 0.00 -2.85 0.00 4.13 -1.16 -4.58 115.26 107.80 2kup n ASN 108 Ca -0.12 0.00 -0.22 0.00 1.68 0.00 0.00 54.58 55.93 2kup n ASN 108 Cb 0.93 -0.19 0.03 0.00 -1.54 0.00 0.00 39.78 39.00 2kup n ASN 108 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 2kup n SER 109 N 0.12 -6.05 -4.54 6.41 7.64 -1.26 -4.81 113.62 111.13 2kup n SER 109 Ca 0.00 -0.24 -0.33 0.00 1.01 0.00 0.00 58.87 59.31 2kup n SER 109 Cb 0.00 -4.90 -0.07 0.00 -1.01 0.00 0.00 64.21 58.23 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 -4.42 -0.05 -2.79 0.44 -0.00 -1.26 -1.09 119.36 110.18 2kup n ILE 110 Ca -0.14 -0.57 -0.16 0.00 -0.00 0.00 0.00 62.75 61.88 2kup n ILE 110 Cb 0.63 -2.05 -0.00 0.00 -0.00 0.00 0.00 39.64 38.22 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 14.60 -3.92 0.13 4.38 3.02 -1.26 -4.86 115.26 127.35 2kup n ASN 111 Ca 0.46 -0.02 0.19 0.00 -0.03 0.00 0.00 54.58 55.18 2kup n ASN 111 Cb 0.40 -3.29 0.71 0.00 -0.61 0.00 0.00 39.78 36.99 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 -0.42 0.23 -3.75 2.41 3.04 -1.50 -3.40 116.25 112.86 2kup h VAL 112 Ca -0.35 0.00 -0.32 0.00 -1.01 0.00 0.00 66.70 65.02 2kup h VAL 112 Cb 1.24 0.57 -0.18 0.00 -2.01 0.00 0.00 31.29 30.91 2kup h VAL 112 CO 0.41 0.00 -0.73 0.00 -1.01 0.00 0.00 177.57 176.24 2kup s MET 113 N -4.44 0.83 -0.53 4.17 0.23 -1.26 -5.11 119.30 113.19 2kup s MET 113 Ca -0.04 -1.14 -0.28 0.00 -1.03 0.00 0.00 55.69 53.21 2kup s MET 113 Cb 0.13 -0.53 0.01 0.00 -1.53 0.00 0.00 34.83 32.90 2kup s MET 113 CO 0.45 0.08 1.51 -1.21 -2.03 0.00 0.00 175.02 173.82 2kup s GLU 114 N -2.71 3.25 0.48 3.16 2.02 -1.26 -5.01 118.70 118.63 2kup s GLU 114 Ca 0.05 0.63 -0.11 0.00 0.02 0.00 0.00 54.97 55.55 2kup s GLU 114 Cb -0.03 -4.15 -0.06 0.00 0.10 0.00 0.00 34.13 29.98 2kup s GLU 114 CO 0.00 -1.98 0.87 -1.21 0.02 0.00 0.00 175.26 172.96 2kup s GLU 115 N 5.65 3.76 1.21 1.61 2.02 -1.26 -5.10 118.70 126.59 2kup s GLU 115 Ca 0.58 0.61 -0.20 0.00 0.02 0.00 0.00 54.97 55.98 2kup s GLU 115 Cb -0.13 -2.27 0.29 0.00 0.10 0.00 0.00 34.13 32.13 2kup s GLU 115 CO 0.26 -0.21 1.13 -1.25 0.02 0.00 0.00 175.26 175.21 2kup s PRO 116 N -4.25 -1.32 0.27 0.39 0.04 -1.26 -5.00 135.00 123.87 2kup s PRO 116 Ca 0.53 -0.17 -0.30 0.00 0.04 0.00 0.00 61.00 61.10 2kup s PRO 116 Cb -0.10 -1.59 -0.11 0.00 0.04 0.00 0.00 34.50 32.73 2kup s PRO 116 CO 0.37 -3.76 1.60 0.54 0.04 0.00 0.00 177.00 175.79 2kup s VAL 117 N -3.07 2.14 0.04 -0.36 0.11 -1.26 -5.03 120.40 112.96 2kup s VAL 117 Ca 0.72 0.11 -0.02 0.00 -2.93 0.00 0.00 61.98 59.86 2kup s VAL 117 Cb -0.08 -3.07 -0.02 0.00 -1.53 0.00 0.00 36.38 31.68 2kup s VAL 117 CO 0.56 0.02 0.01 -0.63 -3.33 0.00 0.00 175.10 171.72 2kup s ILE 118 N 0.22 0.15 -2.00 7.04 -1.09 -1.26 -5.06 121.20 119.20 2kup s ILE 118 Ca 0.65 -1.25 0.05 0.00 -2.23 0.00 0.00 60.65 57.87 2kup s ILE 118 Cb -0.47 -0.86 0.15 0.00 -1.58 0.00 0.00 42.46 39.70 2kup s ILE 118 CO 0.44 -0.69 0.77 2.30 -1.23 0.00 0.00 174.94 176.53 2kup n ILE 119 N 0.86 0.00 0.33 2.92 -5.35 -1.26 -2.11 119.36 114.76 2kup n ILE 119 Ca -0.19 0.00 0.15 0.00 -0.27 0.00 0.00 62.75 62.44 2kup n ILE 119 Cb 0.58 -0.88 0.58 0.00 -1.74 0.00 0.00 39.64 38.18 2kup n ILE 119 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 2kup h THR 120 N 0.00 0.00 -3.79 7.28 1.03 -2.01 -3.46 112.91 111.97 2kup h THR 120 Ca 0.00 -0.44 -0.55 0.00 -0.01 0.00 0.00 66.41 65.42 2kup h THR 120 Cb 0.00 1.34 0.19 0.00 -1.07 0.00 0.00 68.15 68.61 2kup h THR 120 CO 0.00 0.00 0.01 -2.11 -0.01 0.00 0.00 175.52 173.41 2kup n ARG 121 N -2.75 0.22 -2.00 0.00 1.85 -0.90 -4.97 116.66 108.12 2kup n ARG 121 Ca 0.02 0.14 -0.41 0.00 -1.00 0.00 0.00 57.85 56.59 2kup n ARG 121 Cb 0.30 -2.18 -0.02 0.00 -1.05 0.00 0.00 32.46 29.50 2kup n ARG 121 CO 0.00 0.00 0.00 1.21 -0.01 0.00 0.00 177.63 178.83 2kup s ASN 122 N -1.85 6.63 0.02 2.89 2.47 -1.26 -4.98 114.94 118.85 2kup s ASN 122 Ca 0.70 2.73 -0.05 0.00 0.42 0.00 0.00 52.86 56.66 2kup s ASN 122 Cb -0.31 -2.63 0.02 0.00 -1.45 0.00 0.00 41.25 36.88 2kup s ASN 122 CO 0.54 -0.70 0.21 -1.54 -3.72 0.00 0.00 177.10 171.90 2kup n SER 123 N 1.79 -0.29 -4.65 -4.21 3.41 -1.26 -5.16 113.62 103.25 2kup n SER 123 Ca 0.05 -1.13 -0.39 0.00 -0.26 0.00 0.00 58.87 57.14 2kup n SER 123 Cb 0.40 0.47 0.04 0.00 -0.26 0.00 0.00 64.21 64.86 2kup n SER 123 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kup n HIS 124 N -0.15 1.29 -2.05 7.33 1.44 -1.26 -5.00 115.22 116.82 2kup n HIS 124 Ca 0.00 0.46 -0.34 0.00 -2.01 0.00 0.00 57.72 55.83 2kup n HIS 124 Cb 0.11 -2.22 0.02 0.00 0.12 0.00 0.00 29.99 28.02 2kup n HIS 124 CO 0.00 0.00 0.00 -1.25 -2.81 0.00 0.00 176.34 172.28 2kup s PRO 125 N -2.59 3.15 0.27 -1.40 0.04 -1.26 -5.06 135.00 128.15 2kup s PRO 125 Ca 0.71 1.48 -0.21 0.00 0.04 0.00 0.00 61.00 63.03 2kup s PRO 125 Cb -0.45 -1.99 0.04 0.00 0.04 0.00 0.00 34.50 32.14 2kup s PRO 125 CO 0.50 -0.99 0.79 0.00 0.04 0.00 0.00 177.00 177.35 2kup s ALA 126 N -2.06 -1.22 -0.15 8.56 0.00 -1.26 -5.13 121.76 120.51 2kup s ALA 126 Ca 0.70 -0.33 -0.29 0.00 0.00 0.00 0.00 51.96 52.03 2kup s ALA 126 Cb -0.22 0.77 -0.04 0.00 0.00 0.00 0.00 23.12 23.63 2kup s ALA 126 CO 0.33 -1.03 1.66 -1.21 0.00 0.00 0.00 175.76 175.51 2kup s GLU 127 N -3.37 3.93 -0.15 0.00 2.02 -1.26 -4.98 118.70 114.90 2kup s GLU 127 Ca 0.13 1.91 -0.13 0.00 0.02 0.00 0.00 54.97 56.90 2kup s GLU 127 Cb -0.05 -4.03 0.04 0.00 0.10 0.00 0.00 34.13 30.19 2kup s GLU 127 CO 0.07 -1.13 0.39 -1.17 0.02 0.00 0.00 175.26 173.44 2kup s LEU 128 N 4.83 0.45 0.34 1.80 0.20 -1.26 -5.15 118.68 119.89 2kup s LEU 128 Ca 0.74 0.79 -0.29 0.00 0.69 0.00 0.00 54.13 56.06 2kup s LEU 128 Cb -0.29 1.34 -0.12 0.00 -0.43 0.00 0.00 46.19 46.69 2kup s LEU 128 CO 0.29 -0.14 1.45 -0.90 -0.29 0.00 0.00 176.35 176.76 2kup n ASP 129 N 3.00 3.42 -4.89 3.68 5.75 -1.26 -5.02 116.55 121.24 2kup n ASP 129 Ca -0.14 1.20 -0.30 0.00 -0.01 0.00 0.00 54.79 55.53 2kup n ASP 129 Cb 0.57 -1.56 -0.04 0.00 -1.03 0.00 0.00 41.12 39.06 2kup n ASP 129 CO 0.00 0.00 0.00 -1.48 -0.11 0.00 0.00 177.20 175.61 2kup s LEU 130 N -1.20 4.14 0.00 -2.12 0.05 -1.26 -5.11 118.68 113.18 2kup s LEU 130 Ca 0.58 0.76 -0.12 0.00 0.05 0.00 0.00 54.13 55.39 2kup s LEU 130 Cb -0.52 -3.54 0.18 0.00 -2.05 0.00 0.00 46.19 40.26 2kup s LEU 130 CO 0.59 -0.10 1.11 -0.81 -0.55 0.00 0.00 176.35 176.59 2kup n PRO 131 N -0.43 -0.98 -0.69 1.48 -0.04 -1.26 -5.07 135.00 128.02 2kup n PRO 131 Ca -0.01 -1.84 -0.31 0.00 -0.04 0.00 0.00 63.50 61.30 2kup n PRO 131 Cb 0.53 -1.10 0.17 0.00 -0.04 0.00 0.00 33.50 33.06 2kup n PRO 131 CO 0.00 0.00 0.00 -0.98 -0.04 0.00 0.00 175.50 174.48 2kup s ARG 132 N -5.40 0.88 0.02 0.54 1.70 -1.26 -5.08 118.95 110.34 2kup s ARG 132 Ca 0.64 1.50 0.01 0.00 -0.47 0.00 0.00 55.73 57.40 2kup s ARG 132 Cb -0.02 -1.72 -0.01 0.00 -0.57 0.00 0.00 34.95 32.63 2kup s ARG 132 CO 0.44 -2.71 -0.04 0.00 -1.08 0.00 0.00 175.30 171.92 2kup s ALA 133 N -2.64 0.25 0.58 7.88 0.00 -1.26 -5.16 121.76 121.40 2kup s ALA 133 Ca 0.67 -0.41 -0.17 0.00 0.00 0.00 0.00 51.96 52.05 2kup s ALA 133 Cb -0.23 0.04 -0.04 0.00 0.00 0.00 0.00 23.12 22.89 2kup s ALA 133 CO 0.58 -0.04 1.06 -1.25 0.00 0.00 0.00 175.76 176.12 2kup s PRO 134 N -0.87 3.35 0.06 0.00 0.04 -1.26 -5.02 135.00 131.30 2kup s PRO 134 Ca -0.07 1.28 -0.31 0.00 0.04 0.00 0.00 61.00 61.94 2kup s PRO 134 Cb -0.06 -2.03 -0.05 0.00 0.04 0.00 0.00 34.50 32.39 2kup s PRO 134 CO -0.00 -0.79 1.19 -1.14 0.04 0.00 0.00 177.00 176.30 2kup s GLN 135 N -3.87 4.44 0.36 4.56 2.00 -1.26 -5.02 119.66 120.87 2kup s GLN 135 Ca 0.65 1.75 -0.27 0.00 -2.00 0.00 0.00 55.36 55.49 2kup s GLN 135 Cb -0.17 -3.36 -0.09 0.00 0.80 0.00 0.00 33.01 30.19 2kup s GLN 135 CO 0.34 -0.25 1.23 -1.25 -0.50 0.00 0.00 175.29 174.86 2kup s PRO 136 N 1.08 4.24 0.64 1.67 0.04 -1.26 -5.02 135.00 136.39 2kup s PRO 136 Ca 0.58 2.03 -0.12 0.00 0.04 0.00 0.00 61.00 63.53 2kup s PRO 136 Cb -0.29 -2.91 -0.02 0.00 0.04 0.00 0.00 34.50 31.31 2kup s PRO 136 CO 0.29 -0.22 1.04 -1.25 0.04 0.00 0.00 177.00 176.90 2kup s PRO 137 N -1.97 3.30 0.37 0.56 0.04 -1.26 -5.06 135.00 130.98 2kup s PRO 137 Ca 0.52 0.93 -0.24 0.00 0.04 0.00 0.00 61.00 62.25 2kup s PRO 137 Cb -0.36 -2.04 -0.10 0.00 0.04 0.00 0.00 34.50 32.05 2kup s PRO 137 CO 0.46 -0.81 0.99 0.54 0.04 0.00 0.00 177.00 178.22 2kup s ASN 138 N -3.68 7.04 0.61 6.66 4.22 -1.26 -5.08 114.94 123.44 2kup s ASN 138 Ca 0.58 1.89 -0.09 0.00 -2.14 0.00 0.00 52.86 53.10 2kup s ASN 138 Cb -0.13 -2.57 -0.02 0.00 1.28 0.00 0.00 41.25 39.80 2kup s ASN 138 CO 0.49 -0.29 0.98 0.00 -2.04 0.00 0.00 177.10 176.25 2kup s ALA 139 N -1.73 3.14 0.01 3.54 0.00 -1.26 -5.11 121.76 120.35 2kup s ALA 139 Ca 0.55 -0.29 0.05 0.00 0.00 0.00 0.00 51.96 52.27 2kup s ALA 139 Cb -0.18 -2.92 -0.03 0.00 0.00 0.00 0.00 23.12 19.98 2kup s ALA 139 CO 0.23 -0.73 -0.13 -1.17 0.00 0.00 0.00 175.76 173.96 2kup s LEU 140 N -5.11 2.84 0.00 0.00 2.96 -1.26 -5.15 118.68 112.96 2kup s LEU 140 Ca 0.54 -0.27 0.00 0.00 -0.22 0.00 0.00 54.13 54.18 2kup s LEU 140 Cb -0.11 -1.64 0.00 0.00 0.50 0.00 0.00 46.19 44.94 2kup s LEU 140 CO 0.51 0.28 0.00 0.61 -1.32 0.00 0.00 176.35 176.43 2kup n GLY 141 N 1.70 -0.73 3.36 7.98 0.00 -1.26 -5.14 105.19 111.09 2kup n GLY 141 Ca -0.16 -1.66 -0.15 0.00 0.00 0.00 0.00 46.02 44.06 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 -0.16 -0.37 0.95 1.61 1.13 -1.26 -5.19 117.35 114.07 2kup s TYR 142 Ca 0.00 0.53 -0.15 0.00 -1.41 0.00 0.00 57.07 56.04 2kup s TYR 142 Cb 0.00 0.24 0.19 0.00 -1.10 0.00 0.00 41.96 41.29 2kup s TYR 142 CO 0.00 -0.52 1.28 -0.08 -2.51 0.00 0.00 175.55 173.72 2kup s THR 143 N -1.68 1.97 -0.03 -3.49 -1.32 -1.26 -5.11 115.64 104.73 2kup s THR 143 Ca -0.10 0.00 0.03 0.00 -1.21 0.00 0.00 61.69 60.41 2kup s THR 143 Cb -0.02 -2.96 -0.00 0.00 -1.51 0.00 0.00 72.50 68.01 2kup s THR 143 CO 0.04 0.00 -0.11 0.54 -2.21 0.00 0.00 174.62 172.87 2kup s VAL 144 N -3.77 0.97 0.69 5.08 0.11 -1.26 -5.16 120.40 117.07 2kup s VAL 144 Ca 0.72 -0.47 -0.05 0.00 -2.93 0.00 0.00 61.98 59.24 2kup s VAL 144 Cb -0.06 -0.85 0.07 0.00 -1.53 0.00 0.00 36.38 34.02 2kup s VAL 144 CO 0.53 0.29 0.99 -0.55 -3.33 0.00 0.00 175.10 173.02 2kup s SER 145 N 0.09 4.77 0.00 3.54 0.15 -1.26 -5.40 113.70 115.60 2kup s SER 145 Ca -0.02 0.29 0.06 0.00 0.70 0.00 0.00 55.95 56.98 2kup s SER 145 Cb -0.09 -0.93 0.33 0.00 -1.71 0.00 0.00 66.02 63.62 2kup s SER 145 CO 0.01 -1.60 0.80 -1.20 1.20 0.00 0.00 173.24 172.45