#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 -0.17 0.22 1.61 0.01 -1.26 -5.19 113.70 108.92 2kup s SER 2 Ca 0.00 -0.22 -0.23 0.00 1.31 0.00 0.00 55.95 56.81 2kup s SER 2 Cb 0.00 0.40 0.04 0.00 0.21 0.00 0.00 66.02 66.67 2kup s SER 2 CO 0.00 -0.70 0.83 -0.94 0.41 0.00 0.00 173.24 172.84 2kup s SER 3 N -2.32 -0.22 0.00 2.44 1.04 -1.26 -5.18 113.70 108.21 2kup s SER 3 Ca -0.02 -0.52 0.00 0.00 0.48 0.00 0.00 55.95 55.89 2kup s SER 3 Cb 0.00 0.62 0.00 0.00 0.10 0.00 0.00 66.02 66.75 2kup s SER 3 CO -0.06 -1.15 0.00 0.61 0.98 0.00 0.00 173.24 173.62 2kup n GLY 4 N -0.47 0.47 3.75 7.32 0.00 -1.26 -5.14 105.19 109.87 2kup n GLY 4 Ca -0.05 -1.89 -0.05 0.00 0.00 0.00 0.00 46.02 44.03 2kup n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kup s SER 5 N -1.12 -0.24 0.13 1.61 0.15 -1.26 -5.20 113.70 107.77 2kup s SER 5 Ca 0.00 -0.42 -0.24 0.00 0.70 0.00 0.00 55.95 55.99 2kup s SER 5 Cb 0.00 0.56 0.08 0.00 -1.71 0.00 0.00 66.02 64.96 2kup s SER 5 CO 0.00 -1.03 1.10 -0.94 1.20 0.00 0.00 173.24 173.58 2kup s SER 6 N -2.89 0.00 0.00 5.45 1.04 -1.26 -5.06 113.70 110.98 2kup s SER 6 Ca 0.11 -0.54 0.00 0.00 0.48 0.00 0.00 55.95 55.99 2kup s SER 6 Cb -0.03 0.41 0.00 0.00 0.10 0.00 0.00 66.02 66.50 2kup s SER 6 CO 0.02 -0.80 0.00 0.61 0.98 0.00 0.00 173.24 174.05 2kup n GLY 7 N -0.74 0.99 3.74 7.32 0.00 -1.26 -5.07 105.19 110.18 2kup n GLY 7 Ca -0.01 -0.51 -0.37 0.00 0.00 0.00 0.00 46.02 45.13 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 3.67 0.35 0.99 1.02 -1.26 -5.04 118.68 118.41 2kup s LEU 8 Ca 0.00 2.55 -0.08 0.00 0.02 0.00 0.00 54.13 56.62 2kup s LEU 8 Cb 0.00 -4.54 0.02 0.00 0.02 0.00 0.00 46.19 41.69 2kup s LEU 8 CO 0.00 -1.74 0.59 0.54 0.02 0.00 0.00 176.35 175.76 2kup s ASN 9 N -1.39 0.51 0.19 2.29 4.22 -1.26 -5.06 114.94 114.44 2kup s ASN 9 Ca 0.78 -1.31 -0.10 0.00 -2.14 0.00 0.00 52.86 50.09 2kup s ASN 9 Cb -0.35 0.72 -0.01 0.00 1.28 0.00 0.00 41.25 42.89 2kup s ASN 9 CO 0.38 -1.42 0.34 0.00 -2.04 0.00 0.00 177.10 174.37 2kup s ARG 10 N -2.90 1.27 0.25 3.55 1.70 -1.26 -5.07 118.95 116.48 2kup s ARG 10 Ca 0.24 -1.20 0.12 0.00 -0.47 0.00 0.00 55.73 54.43 2kup s ARG 10 Cb -0.02 0.40 0.16 0.00 -0.57 0.00 0.00 34.95 34.93 2kup s ARG 10 CO 0.16 -0.49 1.48 0.38 -1.08 0.00 0.00 175.30 175.76 2kup h ASP 11 N 2.45 0.00 0.00 -2.89 2.03 -2.06 -3.35 116.42 112.59 2kup h ASP 11 Ca -0.30 0.00 -0.25 0.00 -0.73 0.00 0.00 57.03 55.74 2kup h ASP 11 Cb 1.24 0.00 -0.03 0.00 -0.83 0.00 0.00 39.33 39.70 2kup h ASP 11 CO 0.44 0.66 0.73 -1.20 -1.03 0.00 0.00 179.24 178.85 2kup n SER 12 N -3.44 4.94 -4.67 4.15 7.64 -1.26 -4.95 113.62 116.04 2kup n SER 12 Ca 0.00 -2.33 -0.42 0.00 1.01 0.00 0.00 58.87 57.13 2kup n SER 12 Cb 0.73 -1.19 -0.03 0.00 -1.01 0.00 0.00 64.21 62.71 2kup n SER 12 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2kup s VAL 13 N 1.76 3.05 0.66 0.44 0.11 -1.26 -5.03 120.40 120.15 2kup s VAL 13 Ca 0.54 0.23 -0.08 0.00 -2.93 0.00 0.00 61.98 59.73 2kup s VAL 13 Cb 0.23 -3.15 0.02 0.00 -1.53 0.00 0.00 36.38 31.95 2kup s VAL 13 CO -0.01 -0.01 1.01 -2.16 -3.33 0.00 0.00 175.10 170.59 2kup s PRO 14 N 3.85 2.75 0.00 1.54 0.04 -1.26 -4.98 135.00 136.94 2kup s PRO 14 Ca 0.82 0.15 0.09 0.00 0.04 0.00 0.00 61.00 62.10 2kup s PRO 14 Cb -0.41 -2.14 0.51 0.00 0.04 0.00 0.00 34.50 32.50 2kup s PRO 14 CO 0.37 -0.95 1.07 -0.40 0.04 0.00 0.00 177.00 177.14 2kup n ASP 15 N -2.83 0.00 -0.03 6.66 5.75 -1.26 -3.15 116.55 121.69 2kup n ASP 15 Ca 0.06 -1.10 0.01 0.00 -0.01 0.00 0.00 54.79 53.75 2kup n ASP 15 Cb 0.58 0.00 0.01 0.00 -1.03 0.00 0.00 41.12 40.68 2kup n ASP 15 CO 0.00 0.00 0.00 0.59 -0.11 0.00 0.00 177.20 177.68 2kup n ASN 16 N -0.69 1.38 -4.71 -1.12 3.02 -1.26 -4.61 115.26 107.26 2kup n ASN 16 Ca 0.06 -1.81 -0.39 0.00 -0.03 0.00 0.00 54.58 52.41 2kup n ASN 16 Cb 0.03 -0.05 0.03 0.00 -0.61 0.00 0.00 39.78 39.18 2kup n ASN 16 CO 0.00 0.00 0.00 1.57 -2.62 0.00 0.00 177.26 176.21 2kup n HIS 17 N -0.42 2.05 0.40 3.10 -0.00 -1.19 -4.92 115.22 114.24 2kup n HIS 17 Ca 0.01 0.46 0.09 0.00 0.46 0.00 0.00 57.72 58.74 2kup n HIS 17 Cb 0.37 -2.34 0.40 0.00 -0.12 0.00 0.00 29.99 28.30 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 -0.59 0.11 0.00 1.57 -0.04 -1.26 -4.07 135.00 130.72 2kup n PRO 18 Ca 0.09 0.38 0.00 0.00 -0.04 0.00 0.00 63.50 63.93 2kup n PRO 18 Cb 0.43 -1.72 0.00 0.00 -0.04 0.00 0.00 33.50 32.17 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 -1.92 0.00 -4.30 0.52 -2.24 -1.26 -5.08 114.28 100.01 2kup n THR 19 Ca 0.02 -0.01 -0.30 0.00 -2.27 0.00 0.00 64.05 61.49 2kup n THR 19 Cb 0.18 0.23 -0.10 0.00 -2.10 0.00 0.00 70.33 68.55 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 -0.32 2.22 -0.13 -0.78 3.01 -1.26 -3.87 119.74 118.62 2kup s LYS 20 Ca 0.00 -0.96 -0.04 0.00 -1.01 0.00 0.00 55.97 53.97 2kup s LYS 20 Cb 0.00 -2.34 0.06 0.00 -1.01 0.00 0.00 37.83 34.54 2kup s LYS 20 CO 0.00 0.53 0.16 -0.06 0.51 0.00 0.00 175.35 176.49 2kup s PHE 21 N -1.16 -0.13 0.18 3.18 0.08 -0.36 -3.88 117.98 115.88 2kup s PHE 21 Ca 0.20 0.35 -0.30 0.00 0.12 0.00 0.00 56.93 57.30 2kup s PHE 21 Cb -0.11 -0.37 -0.08 0.00 -0.57 0.00 0.00 43.02 41.89 2kup s PHE 21 CO 0.12 -0.39 1.27 0.15 -0.10 0.00 0.00 175.22 176.27 2kup s LYS 22 N 2.27 4.42 0.12 0.44 1.02 -1.26 -0.43 119.74 126.32 2kup s LYS 22 Ca 0.04 1.97 -0.04 0.00 0.02 0.00 0.00 55.97 57.96 2kup s LYS 22 Cb -0.14 -3.23 -0.03 0.00 -0.52 0.00 0.00 37.83 33.92 2kup s LYS 22 CO -0.08 -0.21 0.11 0.14 -0.92 0.00 0.00 175.35 174.39 2kup s VAL 23 N 0.21 0.12 -0.08 3.17 -7.23 0.05 -4.78 120.40 111.86 2kup s VAL 23 Ca 0.56 -1.70 -0.01 0.00 -1.81 0.00 0.00 61.98 59.02 2kup s VAL 23 Cb -0.35 -1.83 0.03 0.00 0.56 0.00 0.00 36.38 34.80 2kup s VAL 23 CO 0.36 -0.55 -0.01 -0.89 -0.31 0.00 0.00 175.10 173.71 2kup s THR 24 N -3.99 0.49 0.12 5.32 2.01 -0.92 -1.20 115.64 117.48 2kup s THR 24 Ca 0.17 0.04 -0.31 0.00 0.31 0.00 0.00 61.69 61.90 2kup s THR 24 Cb 0.06 -0.63 -0.10 0.00 0.01 0.00 0.00 72.50 71.84 2kup s THR 24 CO -0.02 0.27 1.70 0.21 -0.69 0.00 0.00 174.62 176.09 2kup s ASN 25 N 1.92 6.51 0.15 3.53 2.47 -0.21 -0.78 114.94 128.53 2kup s ASN 25 Ca 0.05 2.65 0.09 0.00 0.42 0.00 0.00 52.86 56.06 2kup s ASN 25 Cb -0.12 -2.57 -0.04 0.00 -1.45 0.00 0.00 41.25 37.06 2kup s ASN 25 CO -0.06 -0.93 -0.19 0.68 -3.72 0.00 0.00 177.10 172.88 2kup s VAL 26 N 2.22 1.82 0.00 -5.21 -7.23 -0.51 -1.89 120.40 109.60 2kup s VAL 26 Ca 0.76 -1.81 0.00 0.00 -1.81 0.00 0.00 61.98 59.11 2kup s VAL 26 Cb -0.44 -1.78 0.00 0.00 0.56 0.00 0.00 36.38 34.73 2kup s VAL 26 CO 0.33 -0.23 0.00 -0.90 -0.31 0.00 0.00 175.10 174.00 2kup n ASP 27 N 0.53 0.00 0.30 4.85 5.75 -0.92 -4.52 116.55 122.53 2kup n ASP 27 Ca -0.15 -0.89 0.17 0.00 -0.01 0.00 0.00 54.79 53.91 2kup n ASP 27 Cb 0.56 0.00 0.92 0.00 -1.03 0.00 0.00 41.12 41.57 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 0.18 -1.12 3.58 -2.00 -1.75 116.42 115.31 2kup h ASP 28 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2kup h ASP 28 Cb 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 2kup h ASP 28 CO 0.00 0.04 -0.40 -0.62 -2.88 0.00 0.00 179.24 175.39 2kup n GLU 29 N -3.42 0.79 -1.03 0.28 1.02 -1.26 -4.97 120.64 112.05 2kup n GLU 29 Ca -0.02 -0.54 -0.01 0.00 -0.02 0.00 0.00 57.16 56.56 2kup n GLU 29 Cb 0.17 -1.49 -0.01 0.00 -0.02 0.00 0.00 31.44 30.09 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 1.39 0.50 3.83 0.62 0.00 -0.66 -5.05 105.19 105.82 2kup n GLY 30 Ca 0.10 -0.47 -0.33 0.00 0.00 0.00 0.00 46.02 45.32 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 -1.98 4.47 -0.21 1.61 -7.23 -1.26 -4.72 120.40 111.07 2kup s VAL 31 Ca 0.00 1.33 -0.21 0.00 -1.81 0.00 0.00 61.98 61.29 2kup s VAL 31 Cb 0.00 -3.63 -0.02 0.00 0.56 0.00 0.00 36.38 33.29 2kup s VAL 31 CO 0.00 -0.38 0.66 -1.61 -0.31 0.00 0.00 175.10 173.46 2kup s GLU 32 N -3.34 4.20 -0.18 4.82 2.02 -1.26 -2.17 118.70 122.78 2kup s GLU 32 Ca 0.60 0.66 -0.13 0.00 0.02 0.00 0.00 54.97 56.12 2kup s GLU 32 Cb -0.09 -3.60 -0.08 0.00 0.10 0.00 0.00 34.13 30.46 2kup s GLU 32 CO 0.18 -0.30 -0.29 1.28 0.02 0.00 0.00 175.26 176.14 2kup n LEU 33 N 5.28 1.69 -3.82 1.80 4.77 -0.79 -5.04 117.00 120.88 2kup n LEU 33 Ca -0.00 0.29 -0.12 0.00 -0.03 0.00 0.00 56.01 56.14 2kup n LEU 33 Cb 0.49 -0.67 -0.10 0.00 -2.33 0.00 0.00 43.42 40.81 2kup n LEU 33 CO 0.44 0.10 -0.10 -0.83 -1.33 0.00 0.00 177.39 175.67 2kup s GLY 34 N -5.11 -0.08 0.07 -0.72 0.00 -1.24 -5.04 107.32 95.19 2kup s GLY 34 Ca -0.28 0.25 -0.10 0.00 0.00 0.00 0.00 44.72 44.58 2kup s GLY 34 CO 0.38 0.10 0.39 -1.35 0.00 0.00 0.00 173.10 172.62 2kup s SER 35 N -0.88 6.64 0.28 1.64 1.04 -1.26 -1.05 113.70 120.11 2kup s SER 35 Ca -0.10 0.79 -0.14 0.00 0.48 0.00 0.00 55.95 56.98 2kup s SER 35 Cb -0.05 -2.18 0.01 0.00 0.10 0.00 0.00 66.02 63.90 2kup s SER 35 CO 0.02 0.19 0.57 -0.83 0.98 0.00 0.00 173.24 174.17 2kup s GLY 36 N -1.70 0.45 -0.19 7.32 0.00 -0.34 -3.92 107.32 108.94 2kup s GLY 36 Ca 0.32 -0.78 -0.01 0.00 0.00 0.00 0.00 44.72 44.24 2kup s GLY 36 CO 0.17 -0.49 -0.11 0.14 0.00 0.00 0.00 173.10 172.81 2kup s VAL 37 N -3.73 2.82 0.03 1.40 1.01 0.58 -0.77 120.40 121.73 2kup s VAL 37 Ca 0.20 -0.69 -0.23 0.00 0.00 0.00 0.00 61.98 61.26 2kup s VAL 37 Cb -0.02 -2.24 -0.06 0.00 0.00 0.00 0.00 36.38 34.06 2kup s VAL 37 CO 0.10 0.48 0.67 -0.32 0.00 0.00 0.00 175.10 176.03 2kup s MET 38 N 1.28 4.40 -0.03 2.72 1.75 0.43 -1.28 119.30 128.57 2kup s MET 38 Ca 0.03 0.89 0.00 0.00 -1.25 0.00 0.00 55.69 55.37 2kup s MET 38 Cb -0.14 -3.34 0.03 0.00 2.84 0.00 0.00 34.83 34.22 2kup s MET 38 CO -0.06 0.36 0.02 -2.00 -0.65 0.00 0.00 175.02 172.68 2kup s GLU 39 N -0.22 0.14 -0.11 4.11 2.12 0.08 -1.22 118.70 123.59 2kup s GLU 39 Ca 0.34 0.13 -0.00 0.00 0.36 0.00 0.00 54.97 55.80 2kup s GLU 39 Cb -0.19 -0.37 -0.02 0.00 0.26 0.00 0.00 34.13 33.80 2kup s GLU 39 CO 0.20 -0.15 -0.09 -0.51 -0.54 0.00 0.00 175.26 174.17 2kup s LEU 40 N 1.06 3.00 0.20 2.70 1.02 -1.25 -0.63 118.68 124.77 2kup s LEU 40 Ca -0.09 -0.17 0.00 0.00 0.02 0.00 0.00 54.13 53.89 2kup s LEU 40 Cb -0.13 -1.68 -0.04 0.00 0.02 0.00 0.00 46.19 44.36 2kup s LEU 40 CO -0.02 0.24 0.07 0.42 0.02 0.00 0.00 176.35 177.09 2kup s THR 41 N -0.11 0.35 -1.31 5.49 -4.23 -0.95 -4.98 115.64 109.89 2kup s THR 41 Ca 0.00 -1.98 0.13 0.00 -1.18 0.00 0.00 61.69 58.67 2kup s THR 41 Cb -0.13 -2.35 0.20 0.00 1.34 0.00 0.00 72.50 71.55 2kup s THR 41 CO 0.03 -0.21 1.37 0.00 -0.54 0.00 0.00 174.62 175.26 2kup n GLN 42 N -0.28 0.14 -0.10 3.99 6.02 -1.26 -3.31 117.38 122.57 2kup n GLN 42 Ca -0.02 0.19 -0.24 0.00 -0.01 0.00 0.00 57.00 56.92 2kup n GLN 42 Cb 0.65 -1.50 -0.11 0.00 1.02 0.00 0.00 30.24 30.29 2kup n GLN 42 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 2kup n SER 43 N -1.34 1.97 -3.69 1.08 7.64 -1.26 -4.91 113.62 113.10 2kup n SER 43 Ca 0.05 0.23 0.02 0.00 1.01 0.00 0.00 58.87 60.19 2kup n SER 43 Cb 0.12 -0.78 0.00 0.00 -1.01 0.00 0.00 64.21 62.55 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 -2.48 0.40 0.13 1.43 -1.05 -1.21 -4.38 118.70 111.53 2kup s GLU 44 Ca -0.33 -0.24 -0.22 0.00 -0.15 0.00 0.00 54.97 54.03 2kup s GLU 44 Cb 0.10 0.12 -0.07 0.00 -0.44 0.00 0.00 34.13 33.84 2kup s GLU 44 CO 0.59 -0.19 0.68 -0.51 0.95 0.00 0.00 175.26 176.78 2kup s LEU 45 N -3.35 4.55 -0.02 1.83 1.43 -0.75 -2.24 118.68 120.14 2kup s LEU 45 Ca 0.21 1.46 0.01 0.00 -1.03 0.00 0.00 54.13 54.78 2kup s LEU 45 Cb 0.03 -3.14 0.01 0.00 0.03 0.00 0.00 46.19 43.11 2kup s LEU 45 CO -0.02 0.23 -0.05 -0.69 0.23 0.00 0.00 176.35 176.05 2kup s VAL 46 N -1.16 0.44 -0.13 -1.59 1.01 0.20 -1.24 120.40 117.93 2kup s VAL 46 Ca 0.33 -0.18 -0.03 0.00 0.00 0.00 0.00 61.98 62.11 2kup s VAL 46 Cb -0.21 -0.41 -0.03 0.00 0.00 0.00 0.00 36.38 35.73 2kup s VAL 46 CO 0.23 0.15 -0.04 -0.76 0.00 0.00 0.00 175.10 174.68 2kup s LEU 47 N 0.23 3.29 -0.20 3.92 1.43 0.31 -0.74 118.68 126.91 2kup s LEU 47 Ca -0.02 -0.07 -0.02 0.00 -1.03 0.00 0.00 54.13 52.99 2kup s LEU 47 Cb -0.06 -1.77 -0.00 0.00 0.03 0.00 0.00 46.19 44.38 2kup s LEU 47 CO -0.00 0.24 -0.09 -1.00 0.23 0.00 0.00 176.35 175.73 2kup s HIS 48 N -0.04 2.90 0.36 0.29 3.76 -0.40 -1.65 115.29 120.52 2kup s HIS 48 Ca 0.01 -1.06 0.08 0.00 -0.15 0.00 0.00 55.06 53.94 2kup s HIS 48 Cb -0.13 -2.03 -0.06 0.00 1.11 0.00 0.00 32.58 31.47 2kup s HIS 48 CO 0.03 -0.57 0.04 -0.51 -0.85 0.00 0.00 174.74 172.88 2kup s LEU 49 N 1.31 2.98 0.07 0.89 1.02 -1.26 -0.31 118.68 123.38 2kup s LEU 49 Ca 0.04 -1.07 -0.25 0.00 0.02 0.00 0.00 54.13 52.87 2kup s LEU 49 Cb -0.14 -1.29 -0.11 0.00 0.02 0.00 0.00 46.19 44.67 2kup s LEU 49 CO -0.04 -0.33 1.40 -0.74 0.02 0.00 0.00 176.35 176.66 2kup h HIS 50 N 1.74 -1.09 0.00 0.29 -0.00 -1.99 -3.40 115.15 110.71 2kup h HIS 50 Ca -0.43 0.03 0.00 0.00 -0.00 0.00 0.00 60.37 59.97 2kup h HIS 50 Cb 1.25 0.46 0.00 0.00 -0.00 0.00 0.00 27.41 29.12 2kup h HIS 50 CO 0.70 -0.44 0.00 0.54 -0.00 0.00 0.00 177.93 178.73 2kup n ARG 51 N -4.62 0.31 -2.01 5.26 5.12 -1.26 -5.07 116.66 114.39 2kup n ARG 51 Ca -0.07 -0.10 -0.33 0.00 -1.93 0.00 0.00 57.85 55.43 2kup n ARG 51 Cb 0.30 -0.50 0.02 0.00 -1.16 0.00 0.00 32.46 31.12 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 -0.07 3.22 0.65 5.56 1.81 -1.26 -5.04 118.95 123.81 2kup s ARG 52 Ca 0.00 1.28 -0.17 0.00 -1.72 0.00 0.00 55.73 55.11 2kup s ARG 52 Cb 0.00 -2.01 -0.01 0.00 -0.45 0.00 0.00 34.95 32.48 2kup s ARG 52 CO 0.00 -0.90 1.23 -1.21 -0.68 0.00 0.00 175.30 173.74 2kup s GLU 53 N -4.00 2.61 0.52 3.54 0.41 -1.26 -4.47 118.70 116.05 2kup s GLU 53 Ca 0.65 1.88 -0.22 0.00 -0.41 0.00 0.00 54.97 56.87 2kup s GLU 53 Cb -0.17 -1.88 -0.06 0.00 -1.78 0.00 0.00 34.13 30.24 2kup s GLU 53 CO 0.37 -1.50 1.24 0.00 -0.49 0.00 0.00 175.26 174.88 2kup s ALA 54 N -1.65 2.82 -0.03 5.21 0.00 -1.26 -4.73 121.76 122.13 2kup s ALA 54 Ca 0.78 1.09 0.04 0.00 0.00 0.00 0.00 51.96 53.87 2kup s ALA 54 Cb -0.32 -3.46 -0.00 0.00 0.00 0.00 0.00 23.12 19.33 2kup s ALA 54 CO 0.39 -1.02 -0.14 0.08 0.00 0.00 0.00 175.76 175.07 2kup s VAL 55 N -1.47 1.12 0.02 0.00 1.01 -0.66 -5.00 120.40 115.42 2kup s VAL 55 Ca 0.70 -0.57 0.03 0.00 0.00 0.00 0.00 61.98 62.14 2kup s VAL 55 Cb -0.33 -0.96 -0.01 0.00 0.00 0.00 0.00 36.38 35.07 2kup s VAL 55 CO 0.39 0.33 -0.11 -0.13 0.00 0.00 0.00 175.10 175.58 2kup s ARG 56 N -0.03 0.78 -0.18 2.72 0.52 -1.26 -0.53 118.95 120.96 2kup s ARG 56 Ca -0.01 -0.55 -0.05 0.00 -0.52 0.00 0.00 55.73 54.61 2kup s ARG 56 Cb -0.09 -0.74 0.06 0.00 0.52 0.00 0.00 34.95 34.71 2kup s ARG 56 CO 0.01 0.19 0.08 -1.58 0.02 0.00 0.00 175.30 174.02 2kup s TRP 57 N -0.62 0.37 0.60 -0.53 0.51 -0.37 -4.34 118.94 114.55 2kup s TRP 57 Ca 0.01 -0.45 -0.18 0.00 -2.12 0.00 0.00 56.10 53.35 2kup s TRP 57 Cb -0.06 -0.77 -0.03 0.00 -0.81 0.00 0.00 33.47 31.80 2kup s TRP 57 CO 0.00 -0.55 1.18 -1.25 -0.51 0.00 0.00 176.95 175.82 2kup s PRO 58 N 2.08 2.96 0.00 4.98 0.04 -1.26 -1.80 135.00 142.00 2kup s PRO 58 Ca 0.02 1.72 0.08 0.00 0.04 0.00 0.00 61.00 62.87 2kup s PRO 58 Cb -0.16 -1.94 0.40 0.00 0.04 0.00 0.00 34.50 32.84 2kup s PRO 58 CO -0.10 -1.19 1.19 0.66 0.04 0.00 0.00 177.00 177.60 2kup n TYR 59 N -1.73 0.00 0.09 0.56 4.01 -1.26 -1.75 117.16 117.08 2kup n TYR 59 Ca 0.13 0.00 -0.16 0.00 -0.16 0.00 0.00 57.90 57.71 2kup n TYR 59 Cb 0.50 -0.36 -0.14 0.00 -0.31 0.00 0.00 39.34 39.03 2kup n TYR 59 CO 0.00 0.00 0.00 -0.07 -0.46 0.00 0.00 176.86 176.33 2kup h LEU 60 N 0.00 0.40 0.00 7.72 3.38 -1.93 -3.37 115.31 121.50 2kup h LEU 60 Ca 0.00 -0.46 -0.11 0.00 0.09 0.00 0.00 57.88 57.40 2kup h LEU 60 Cb 0.10 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 2kup h LEU 60 CO 0.00 1.37 -1.11 0.00 0.09 0.00 0.00 178.44 178.80 2kup s LEU 62 N -5.80 3.43 0.07 0.00 1.43 -1.07 -3.35 118.68 113.39 2kup s LEU 62 Ca -0.01 1.52 -0.11 0.00 -1.03 0.00 0.00 54.13 54.50 2kup s LEU 62 Cb 0.09 -3.24 -0.26 0.00 0.03 0.00 0.00 46.19 42.80 2kup s LEU 62 CO 0.79 -2.15 1.13 -0.09 0.23 0.00 0.00 176.35 176.26 2kup h ARG 63 N 15.68 0.52 -2.33 1.70 9.65 -1.21 -3.48 114.38 134.92 2kup h ARG 63 Ca -0.35 -0.72 0.03 0.00 -1.10 0.00 0.00 59.98 57.85 2kup h ARG 63 Cb 1.23 0.24 -0.16 0.00 -1.39 0.00 0.00 29.97 29.89 2kup h ARG 63 CO 1.03 1.32 0.36 -0.98 2.80 0.00 0.00 179.97 184.50 2kup s ARG 64 N -2.92 0.97 -0.13 0.20 1.70 -1.24 -5.01 118.95 112.52 2kup s ARG 64 Ca -0.08 -0.17 -0.08 0.00 -0.47 0.00 0.00 55.73 54.93 2kup s ARG 64 Cb 0.06 0.45 0.05 0.00 -0.57 0.00 0.00 34.95 34.94 2kup s ARG 64 CO 0.92 -0.39 0.31 1.52 -1.08 0.00 0.00 175.30 176.58 2kup s TYR 65 N -2.62 -0.42 0.24 5.89 -0.85 -1.26 -1.21 117.35 117.12 2kup s TYR 65 Ca -0.00 0.96 -0.09 0.00 -0.52 0.00 0.00 57.07 57.42 2kup s TYR 65 Cb -0.01 0.14 -0.01 0.00 0.38 0.00 0.00 41.96 42.45 2kup s TYR 65 CO -0.05 -0.26 0.38 0.20 -1.52 0.00 0.00 175.55 174.31 2kup s GLY 66 N 1.08 0.87 0.09 5.49 0.00 -0.52 -5.02 107.32 109.30 2kup s GLY 66 Ca -0.08 -1.16 0.02 0.00 0.00 0.00 0.00 44.72 43.51 2kup s GLY 66 CO -0.08 -0.87 -0.08 -2.52 0.00 0.00 0.00 173.10 169.55 2kup s TYR 67 N -3.97 0.90 0.24 1.90 1.13 -1.26 -2.26 117.35 114.02 2kup s TYR 67 Ca 0.28 -0.74 -0.04 0.00 -1.41 0.00 0.00 57.07 55.15 2kup s TYR 67 Cb 0.01 -0.51 0.02 0.00 -1.10 0.00 0.00 41.96 40.38 2kup s TYR 67 CO 0.11 -0.08 0.39 -3.47 -2.51 0.00 0.00 175.55 169.98 2kup n ASP 68 N 0.47 -1.10 -4.63 -0.18 -0.08 0.26 -5.01 116.55 106.28 2kup n ASP 68 Ca -0.16 -2.14 -0.43 0.00 -1.51 0.00 0.00 54.79 50.56 2kup n ASP 68 Cb 0.58 1.94 -0.03 0.00 2.34 0.00 0.00 41.12 45.96 2kup n ASP 68 CO 0.00 0.00 0.00 -0.55 0.12 0.00 0.00 177.20 176.77 2kup s SER 69 N -2.36 6.07 -1.64 1.67 0.15 -1.26 -2.23 113.70 114.09 2kup s SER 69 Ca 0.15 2.06 0.00 0.00 0.70 0.00 0.00 55.95 58.87 2kup s SER 69 Cb -0.02 -2.52 0.00 0.00 -1.71 0.00 0.00 66.02 61.77 2kup s SER 69 CO 0.11 -1.45 0.00 -3.20 1.20 0.00 0.00 173.24 169.91 2kup n ASN 70 N 9.32 -4.76 -3.82 5.45 5.15 -1.26 -4.97 115.26 120.38 2kup n ASN 70 Ca 0.23 0.38 -0.20 0.00 -0.60 0.00 0.00 54.58 54.40 2kup n ASN 70 Cb 0.44 -4.07 -0.17 0.00 -0.53 0.00 0.00 39.78 35.45 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 -3.78 0.98 -0.04 1.20 1.98 -0.95 -1.08 118.68 117.00 2kup s LEU 71 Ca 0.00 -0.06 0.07 0.00 -2.89 0.00 0.00 54.13 51.25 2kup s LEU 71 Cb 0.00 -0.34 -0.02 0.00 0.66 0.00 0.00 46.19 46.49 2kup s LEU 71 CO 0.00 -0.12 -0.25 0.12 -1.89 0.00 0.00 176.35 174.20 2kup s PHE 72 N 1.34 2.38 0.05 5.38 5.36 -0.31 -0.58 117.98 131.60 2kup s PHE 72 Ca -0.05 -0.55 -0.18 0.00 -0.96 0.00 0.00 56.93 55.19 2kup s PHE 72 Cb -0.13 -1.54 0.04 0.00 -0.34 0.00 0.00 43.02 41.04 2kup s PHE 72 CO -0.02 -0.11 0.42 0.45 -1.46 0.00 0.00 175.22 174.49 2kup s SER 73 N -0.43 -0.29 0.02 6.13 0.15 -0.96 -0.59 113.70 117.74 2kup s SER 73 Ca 0.04 -0.01 -0.10 0.00 0.70 0.00 0.00 55.95 56.59 2kup s SER 73 Cb -0.12 0.43 0.01 0.00 -1.71 0.00 0.00 66.02 64.63 2kup s SER 73 CO 0.01 -0.68 0.20 0.72 1.20 0.00 0.00 173.24 174.69 2kup s PHE 74 N -2.54 0.00 -0.02 3.44 -0.12 -0.92 -1.44 117.98 116.38 2kup s PHE 74 Ca -0.05 -0.12 0.02 0.00 -0.05 0.00 0.00 56.93 56.73 2kup s PHE 74 Cb -0.01 -0.01 -0.03 0.00 -0.63 0.00 0.00 43.02 42.34 2kup s PHE 74 CO -0.03 -0.38 -0.06 -2.00 -0.05 0.00 0.00 175.22 172.70 2kup s GLU 75 N -1.94 2.63 0.04 1.99 2.12 -0.35 -1.33 118.70 121.86 2kup s GLU 75 Ca -0.10 -0.66 -0.06 0.00 0.36 0.00 0.00 54.97 54.50 2kup s GLU 75 Cb -0.04 -2.54 -0.01 0.00 0.26 0.00 0.00 34.13 31.80 2kup s GLU 75 CO -0.00 0.62 0.12 0.45 -0.54 0.00 0.00 175.26 175.91 2kup s SER 76 N -1.26 0.14 0.67 -1.70 0.15 -0.52 -0.65 113.70 110.54 2kup s SER 76 Ca 0.16 -0.49 0.01 0.00 0.70 0.00 0.00 55.95 56.33 2kup s SER 76 Cb -0.11 0.24 0.11 0.00 -1.71 0.00 0.00 66.02 64.55 2kup s SER 76 CO 0.06 -0.52 0.93 -0.83 1.20 0.00 0.00 173.24 174.08 2kup s GLY 77 N -2.11 1.77 0.00 9.45 0.00 -1.21 -1.85 107.32 113.36 2kup s GLY 77 Ca -0.05 -1.72 0.07 0.00 0.00 0.00 0.00 44.72 43.02 2kup s GLY 77 CO -0.04 -1.22 1.20 -0.96 0.00 0.00 0.00 173.10 172.08 2kup n ARG 78 N -2.68 0.03 0.17 2.90 1.85 -1.26 -2.85 116.66 114.82 2kup n ARG 78 Ca 0.14 0.33 0.13 0.00 -1.00 0.00 0.00 57.85 57.46 2kup n ARG 78 Cb 0.61 -1.50 0.39 0.00 -1.05 0.00 0.00 32.46 30.91 2kup n ARG 78 CO 0.00 0.00 0.00 0.07 -0.01 0.00 0.00 177.63 177.69 2kup h ARG 79 N 0.00 0.00 0.00 2.89 0.11 -1.94 -3.43 114.38 112.01 2kup h ARG 79 Ca 0.00 0.00 -0.34 0.00 0.10 0.00 0.00 59.98 59.74 2kup h ARG 79 Cb 0.11 0.00 0.10 0.00 1.11 0.00 0.00 29.97 31.29 2kup h ARG 79 CO 0.00 0.00 0.21 0.00 0.10 0.00 0.00 179.97 180.28 2kup h GLN 81 N 0.00 1.01 0.00 0.00 4.15 -1.91 -3.26 115.11 115.10 2kup h GLN 81 Ca -0.29 -0.12 -0.01 0.00 0.77 0.00 0.00 58.65 59.00 2kup h GLN 81 Cb 0.91 -0.20 -0.00 0.00 0.21 0.00 0.00 27.48 28.40 2kup h GLN 81 CO 0.25 0.75 -1.32 0.25 -1.93 0.00 0.00 178.83 176.82 2kup n THR 82 N -4.48 0.48 -1.34 2.39 -2.24 -1.26 -5.10 114.28 102.73 2kup n THR 82 Ca 0.06 -0.54 0.00 0.00 -2.27 0.00 0.00 64.05 61.30 2kup n THR 82 Cb 0.09 -0.26 0.00 0.00 -2.10 0.00 0.00 70.33 68.06 2kup n THR 82 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2kup n GLY 83 N 1.22 -2.45 3.74 3.38 0.00 -1.23 -4.99 105.19 104.86 2kup n GLY 83 Ca -0.02 -1.73 -0.41 0.00 0.00 0.00 0.00 46.02 43.85 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 -0.42 4.33 0.00 1.61 -2.07 -1.21 -4.59 119.66 117.31 2kup s GLN 84 Ca 0.00 2.17 0.00 0.00 -1.82 0.00 0.00 55.36 55.71 2kup s GLN 84 Cb 0.00 -3.16 0.00 0.00 -1.09 0.00 0.00 33.01 28.76 2kup s GLN 84 CO 0.00 -0.34 0.00 0.41 -1.32 0.00 0.00 175.29 174.04 2kup n GLY 85 N 2.37 -2.14 3.26 2.60 0.00 -0.77 -4.93 105.19 105.56 2kup n GLY 85 Ca 0.07 -1.34 -0.30 0.00 0.00 0.00 0.00 46.02 44.45 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 -2.29 1.92 -0.14 -0.61 1.01 -1.26 -1.44 121.20 118.38 2kup s ILE 86 Ca 0.00 -1.01 -0.00 0.00 0.00 0.00 0.00 60.65 59.64 2kup s ILE 86 Cb 0.00 -1.61 0.03 0.00 0.01 0.00 0.00 42.46 40.88 2kup s ILE 86 CO 0.00 0.54 -0.10 -0.36 0.00 0.00 0.00 174.94 175.02 2kup s PHE 87 N -0.31 1.87 -0.02 3.97 0.08 -0.44 -5.01 117.98 118.12 2kup s PHE 87 Ca 0.02 -1.07 0.07 0.00 0.12 0.00 0.00 56.93 56.07 2kup s PHE 87 Cb -0.12 -1.42 -0.02 0.00 -0.57 0.00 0.00 43.02 40.90 2kup s PHE 87 CO 0.02 -0.61 -0.21 0.00 -0.10 0.00 0.00 175.22 174.31 2kup s ALA 88 N 1.58 1.75 -0.03 5.36 0.00 -1.26 -2.16 121.76 127.00 2kup s ALA 88 Ca 0.04 -0.91 -0.00 0.00 0.00 0.00 0.00 51.96 51.08 2kup s ALA 88 Cb -0.14 -0.45 0.03 0.00 0.00 0.00 0.00 23.12 22.57 2kup s ALA 88 CO -0.09 0.43 0.03 -0.06 0.00 0.00 0.00 175.76 176.07 2kup s PHE 89 N -0.50 0.12 0.11 0.00 0.08 0.25 -1.43 117.98 116.61 2kup s PHE 89 Ca 0.08 0.12 -0.31 0.00 0.12 0.00 0.00 56.93 56.94 2kup s PHE 89 Cb -0.08 -0.34 -0.08 0.00 -0.57 0.00 0.00 43.02 41.95 2kup s PHE 89 CO -0.01 -0.12 1.46 0.15 -0.10 0.00 0.00 175.22 176.60 2kup s LYS 90 N 1.28 4.28 -0.29 0.44 1.02 0.04 -1.16 119.74 125.35 2kup s LYS 90 Ca -0.06 2.16 -0.15 0.00 0.02 0.00 0.00 55.97 57.93 2kup s LYS 90 Cb -0.13 -3.29 0.13 0.00 -0.52 0.00 0.00 37.83 34.02 2kup s LYS 90 CO -0.03 -0.52 0.84 0.00 -0.92 0.00 0.00 175.35 174.73 2kup n SER 92 N 4.38 0.03 -1.18 0.00 2.88 -1.26 -3.50 113.62 114.98 2kup n SER 92 Ca -0.16 0.51 0.08 0.00 -1.33 0.00 0.00 58.87 57.96 2kup n SER 92 Cb 0.56 -0.51 0.30 0.00 -0.75 0.00 0.00 64.21 63.80 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 -1.54 3.49 -0.36 -1.46 5.12 -1.26 -4.81 116.66 115.84 2kup n ARG 93 Ca 0.05 -2.86 0.01 0.00 -1.93 0.00 0.00 57.85 53.13 2kup n ARG 93 Cb 0.26 -1.90 0.15 0.00 -1.16 0.00 0.00 32.46 29.81 2kup n ARG 93 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2kup h ALA 94 N 2.57 1.34 -0.22 7.54 0.00 -1.87 -1.01 119.26 127.61 2kup h ALA 94 Ca 0.00 -0.03 -0.16 0.00 0.00 0.00 0.00 54.91 54.72 2kup h ALA 94 Cb 1.52 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 2kup h ALA 94 CO 0.27 0.47 -0.53 1.49 0.00 0.00 0.00 179.25 180.96 2kup h GLU 95 N 1.19 0.63 -0.66 0.00 4.81 -1.87 -1.66 114.58 117.02 2kup h GLU 95 Ca 0.41 -0.39 -0.07 0.00 -0.13 0.00 0.00 59.36 59.19 2kup h GLU 95 Cb 0.09 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.49 2kup h GLU 95 CO -0.15 1.00 0.16 0.93 -0.73 0.00 0.00 179.01 180.21 2kup h GLU 96 N 0.49 1.06 -0.31 1.92 3.07 -1.78 -0.33 114.58 118.70 2kup h GLU 96 Ca 0.01 -0.26 -0.01 0.00 -0.50 0.00 0.00 59.36 58.61 2kup h GLU 96 Cb 1.08 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 28.84 2kup h GLU 96 CO 0.10 0.95 0.16 0.82 -1.40 0.00 0.00 179.01 179.65 2kup h ILE 97 N 0.99 1.14 -0.95 3.13 2.04 -1.13 -1.03 117.51 121.70 2kup h ILE 97 Ca 0.21 -0.39 0.02 0.00 1.00 0.00 0.00 64.86 65.69 2kup h ILE 97 Cb 0.37 0.84 -0.05 0.00 -0.74 0.00 0.00 36.82 37.25 2kup h ILE 97 CO 0.00 0.15 0.63 0.15 0.00 0.00 0.00 178.15 179.08 2kup h PHE 98 N 0.37 1.18 -0.01 1.37 3.57 -1.05 -0.53 116.94 121.84 2kup h PHE 98 Ca 0.11 0.03 -0.16 0.00 3.53 0.00 0.00 57.97 61.48 2kup h PHE 98 Cb 0.09 -0.40 -0.02 0.00 2.79 0.00 0.00 35.95 38.41 2kup h PHE 98 CO -0.02 0.72 -0.73 -0.91 -2.23 0.00 0.00 178.31 175.14 2kup h ASN 99 N 1.26 0.08 0.62 0.41 2.35 -0.92 -3.31 115.58 116.07 2kup h ASN 99 Ca 0.36 -0.06 -0.28 0.00 -0.55 0.00 0.00 56.30 55.77 2kup h ASN 99 Cb -0.10 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.25 2kup h ASN 99 CO -0.09 0.78 -1.26 0.25 -1.65 0.00 0.00 177.43 175.46 2kup h LEU 100 N 0.04 0.42 0.03 1.61 6.46 -0.73 -3.34 115.31 119.81 2kup h LEU 100 Ca -0.01 -0.46 0.03 0.00 -0.12 0.00 0.00 57.88 57.32 2kup h LEU 100 Cb 1.28 -0.14 -0.05 0.00 -0.73 0.00 0.00 40.66 41.03 2kup h LEU 100 CO 0.10 1.36 -0.38 -0.07 -0.62 0.00 0.00 178.44 178.83 2kup h LEU 101 N 0.07 -1.13 -1.58 2.25 3.38 -1.19 -1.90 115.31 115.21 2kup h LEU 101 Ca -0.14 0.14 0.11 0.00 0.09 0.00 0.00 57.88 58.08 2kup h LEU 101 Cb 1.98 0.44 -0.04 0.00 0.09 0.00 0.00 40.66 43.12 2kup h LEU 101 CO 0.20 -0.44 0.45 0.06 0.09 0.00 0.00 178.44 178.81 2kup h GLN 102 N -0.55 0.44 0.00 1.13 3.07 -1.72 -1.32 115.11 116.15 2kup h GLN 102 Ca 0.05 -0.03 0.00 0.00 0.09 0.00 0.00 58.65 58.76 2kup h GLN 102 Cb 0.62 -0.10 0.00 0.00 0.08 0.00 0.00 27.48 28.08 2kup h GLN 102 CO -0.27 0.29 0.00 -0.44 0.09 0.00 0.00 178.83 178.50 2kup h ASP 103 N 0.45 0.00 0.11 0.06 5.19 -1.47 -1.07 116.42 119.69 2kup h ASP 103 Ca 0.32 0.00 -0.37 0.00 -0.62 0.00 0.00 57.03 56.36 2kup h ASP 103 Cb 0.63 0.00 -0.05 0.00 0.18 0.00 0.00 39.33 40.10 2kup h ASP 103 CO -0.10 0.00 -2.19 0.18 -3.12 0.00 0.00 179.24 174.01 2kup n LEU 104 N -2.62 2.15 0.16 1.55 4.77 -0.97 -4.14 117.00 117.90 2kup n LEU 104 Ca 0.05 0.08 0.02 0.00 -0.03 0.00 0.00 56.01 56.13 2kup n LEU 104 Cb 0.45 -0.64 0.38 0.00 -2.33 0.00 0.00 43.42 41.28 2kup n LEU 104 CO 0.31 0.77 0.80 0.24 -1.33 0.00 0.00 177.39 178.19 2kup h MET 105 N 0.03 0.11 0.00 3.23 2.86 -1.15 -1.55 114.93 118.46 2kup h MET 105 Ca -0.48 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.13 2kup h MET 105 Cb 2.01 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 33.66 2kup h MET 105 CO 0.01 0.37 0.00 0.00 1.06 0.00 0.00 176.91 178.35 2kup n GLN 106 N -4.19 0.02 0.00 1.72 10.64 -0.42 -3.83 117.38 121.32 2kup n GLN 106 Ca -0.02 0.06 0.13 0.00 -1.83 0.00 0.00 57.00 55.35 2kup n GLN 106 Cb 0.34 -1.52 0.49 0.00 -0.86 0.00 0.00 30.24 28.68 2kup n GLN 106 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 2kup s ASN 108 N -2.92 4.34 -1.17 0.00 -0.87 -1.25 -4.84 114.94 108.23 2kup s ASN 108 Ca 0.15 2.38 -0.08 0.00 -1.57 0.00 0.00 52.86 53.74 2kup s ASN 108 Cb 0.19 -2.59 0.24 0.00 -0.02 0.00 0.00 41.25 39.06 2kup s ASN 108 CO 0.58 -2.16 1.56 -1.20 -2.57 0.00 0.00 177.10 173.31 2kup n SER 109 N -2.53 5.67 -1.90 -1.22 7.64 -1.26 -4.98 113.62 115.04 2kup n SER 109 Ca 0.14 -3.19 0.00 0.00 1.01 0.00 0.00 58.87 56.82 2kup n SER 109 Cb 0.50 -1.40 0.00 0.00 -1.01 0.00 0.00 64.21 62.30 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 2.67 0.00 0.03 0.44 -0.00 -1.26 -4.92 119.36 116.33 2kup n ILE 110 Ca 0.32 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 63.07 2kup n ILE 110 Cb 0.36 -1.56 0.00 0.00 -0.00 0.00 0.00 39.64 38.45 2kup n ILE 110 CO 0.00 0.00 0.00 -0.46 -0.00 0.00 0.00 176.55 176.09 2kup n ASN 111 N 0.00 1.74 -0.40 4.38 0.23 -1.26 -4.55 115.26 115.40 2kup n ASN 111 Ca 0.00 -1.25 0.01 0.00 -0.53 0.00 0.00 54.58 52.81 2kup n ASN 111 Cb 0.00 -0.35 0.05 0.00 -2.08 0.00 0.00 39.78 37.41 2kup n ASN 111 CO 0.00 0.00 0.00 0.55 -0.93 0.00 0.00 177.26 176.88 2kup n VAL 112 N 1.41 0.25 -2.38 3.53 3.14 -1.26 -4.90 118.33 118.12 2kup n VAL 112 Ca 0.00 -0.17 -0.13 0.00 -2.96 0.00 0.00 64.34 61.09 2kup n VAL 112 Cb 0.20 -0.14 -0.01 0.00 -1.06 0.00 0.00 33.84 32.82 2kup n VAL 112 CO 0.00 0.00 0.00 1.15 -6.46 0.00 0.00 176.83 171.52 2kup n MET 113 N -0.07 -2.15 -4.12 1.45 0.00 -1.26 -4.94 117.12 106.03 2kup n MET 113 Ca 0.04 0.62 -0.11 0.00 0.00 0.00 0.00 57.70 58.25 2kup n MET 113 Cb 0.21 -5.20 -0.09 0.00 0.00 0.00 0.00 33.22 28.14 2kup n MET 113 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 175.97 174.76 2kup s GLU 114 N -4.91 1.16 0.44 3.17 2.02 -1.26 -5.16 118.70 114.16 2kup s GLU 114 Ca 0.00 -1.45 -0.26 0.00 0.02 0.00 0.00 54.97 53.28 2kup s GLU 114 Cb 0.00 0.31 -0.09 0.00 0.10 0.00 0.00 34.13 34.45 2kup s GLU 114 CO 0.00 -0.39 1.44 -1.83 0.02 0.00 0.00 175.26 174.50 2kup s GLU 115 N -4.08 3.76 0.65 1.61 1.03 -1.26 -5.00 118.70 115.41 2kup s GLU 115 Ca 0.29 2.45 -0.13 0.00 0.03 0.00 0.00 54.97 57.61 2kup s GLU 115 Cb 0.05 -2.71 -0.01 0.00 -0.80 0.00 0.00 34.13 30.66 2kup s GLU 115 CO 0.07 -0.77 1.06 -1.25 -1.33 0.00 0.00 175.26 173.04 2kup s PRO 116 N -2.39 3.08 -0.09 -4.83 0.04 -1.26 -5.07 135.00 124.49 2kup s PRO 116 Ca 0.60 1.11 -0.03 0.00 0.04 0.00 0.00 61.00 62.71 2kup s PRO 116 Cb -0.44 -2.00 0.05 0.00 0.04 0.00 0.00 34.50 32.14 2kup s PRO 116 CO 0.58 -1.00 0.13 0.54 0.04 0.00 0.00 177.00 177.29 2kup s VAL 117 N -2.71 -0.21 -0.01 -0.36 0.11 -1.26 -5.10 120.40 110.85 2kup s VAL 117 Ca 0.61 0.30 0.01 0.00 -2.93 0.00 0.00 61.98 59.98 2kup s VAL 117 Cb -0.15 -0.30 0.01 0.00 -1.53 0.00 0.00 36.38 34.40 2kup s VAL 117 CO 0.45 0.10 -0.03 -0.63 -3.33 0.00 0.00 175.10 171.66 2kup s ILE 118 N 2.25 0.30 0.26 7.04 1.09 -1.26 -4.57 121.20 126.30 2kup s ILE 118 Ca 0.04 -0.11 0.09 0.00 -1.10 0.00 0.00 60.65 59.56 2kup s ILE 118 Cb -0.13 -0.29 -0.04 0.00 -1.06 0.00 0.00 42.46 40.94 2kup s ILE 118 CO -0.06 0.11 0.08 0.27 -0.10 0.00 0.00 174.94 175.24 2kup s ILE 119 N 0.21 3.85 0.08 2.92 -4.36 -1.26 -5.16 121.20 117.49 2kup s ILE 119 Ca -0.02 -1.70 0.08 0.00 -0.26 0.00 0.00 60.65 58.74 2kup s ILE 119 Cb -0.05 -3.07 -0.03 0.00 1.25 0.00 0.00 42.46 40.55 2kup s ILE 119 CO -0.00 -0.36 -0.20 0.42 0.24 0.00 0.00 174.94 175.03 2kup s THR 120 N -2.25 1.65 0.30 8.37 -4.23 -1.26 -5.02 115.64 113.20 2kup s THR 120 Ca 0.32 -1.42 -0.19 0.00 -1.18 0.00 0.00 61.69 59.22 2kup s THR 120 Cb -0.07 -1.48 0.05 0.00 1.34 0.00 0.00 72.50 72.34 2kup s THR 120 CO 0.22 0.00 0.82 0.00 -0.54 0.00 0.00 174.62 175.13 2kup s ARG 121 N -1.68 1.85 0.00 3.99 1.04 -1.26 -5.21 118.95 117.68 2kup s ARG 121 Ca 0.06 -1.13 0.00 0.00 -1.04 0.00 0.00 55.73 53.62 2kup s ARG 121 Cb -0.10 0.56 0.00 0.00 -2.04 0.00 0.00 34.95 33.37 2kup s ARG 121 CO 0.03 -0.86 0.00 0.27 -0.04 0.00 0.00 175.30 174.70 2kup n ASN 122 N -0.99 0.82 -3.37 -2.89 6.94 -1.26 -5.20 115.26 109.32 2kup n ASN 122 Ca -0.06 -0.81 -0.16 0.00 -0.02 0.00 0.00 54.58 53.53 2kup n ASN 122 Cb 0.60 0.00 -0.06 0.00 -2.36 0.00 0.00 39.78 37.96 2kup n ASN 122 CO 0.00 0.00 0.00 -0.94 -1.03 0.00 0.00 177.26 175.29 2kup s SER 123 N -0.62 1.10 -0.19 0.53 1.04 -1.26 -5.20 113.70 109.11 2kup s SER 123 Ca 0.00 -1.56 -0.12 0.00 0.48 0.00 0.00 55.95 54.75 2kup s SER 123 Cb 0.00 0.60 0.06 0.00 0.10 0.00 0.00 66.02 66.78 2kup s SER 123 CO 0.00 -1.18 0.46 -2.28 0.98 0.00 0.00 173.24 171.22 2kup s HIS 124 N -3.29 -0.65 0.49 5.02 2.46 -1.26 -5.17 115.29 112.89 2kup s HIS 124 Ca 0.34 1.40 -0.19 0.00 0.47 0.00 0.00 55.06 57.08 2kup s HIS 124 Cb 0.01 0.30 -0.08 0.00 -0.13 0.00 0.00 32.58 32.67 2kup s HIS 124 CO 0.22 -0.35 0.99 -1.25 -2.47 0.00 0.00 174.74 171.89 2kup s PRO 125 N 1.18 3.92 0.61 2.88 0.04 -1.26 -5.08 135.00 137.29 2kup s PRO 125 Ca -0.07 1.12 -0.06 0.00 0.04 0.00 0.00 61.00 62.03 2kup s PRO 125 Cb -0.07 -2.13 0.02 0.00 0.04 0.00 0.00 34.50 32.37 2kup s PRO 125 CO -0.11 -0.30 0.92 0.00 0.04 0.00 0.00 177.00 177.54 2kup s ALA 126 N -2.33 3.31 0.31 8.56 0.00 -1.26 -5.07 121.76 125.27 2kup s ALA 126 Ca 0.62 -0.79 -0.29 0.00 0.00 0.00 0.00 51.96 51.51 2kup s ALA 126 Cb -0.12 -2.57 -0.10 0.00 0.00 0.00 0.00 23.12 20.34 2kup s ALA 126 CO 0.24 -0.90 1.26 -1.21 0.00 0.00 0.00 175.76 175.14 2kup s GLU 127 N -5.03 4.43 0.82 0.00 0.41 -1.26 -5.05 118.70 113.02 2kup s GLU 127 Ca 0.55 2.10 -0.09 0.00 -0.41 0.00 0.00 54.97 57.13 2kup s GLU 127 Cb -0.11 -3.11 0.15 0.00 -1.78 0.00 0.00 34.13 29.28 2kup s GLU 127 CO 0.45 -0.10 1.14 -0.48 -0.49 0.00 0.00 175.26 175.78 2kup s LEU 128 N -1.55 2.83 0.20 1.80 2.34 -1.26 -5.14 118.68 117.90 2kup s LEU 128 Ca 0.49 0.07 -0.09 0.00 0.06 0.00 0.00 54.13 54.65 2kup s LEU 128 Cb -0.38 -2.33 -0.01 0.00 -0.56 0.00 0.00 46.19 42.91 2kup s LEU 128 CO 0.49 -2.20 0.33 1.51 -1.06 0.00 0.00 176.35 175.42 2kup s ASP 129 N -4.77 0.01 0.09 1.48 1.47 -1.26 -5.19 116.67 108.51 2kup s ASP 129 Ca 0.69 -0.98 -0.04 0.00 1.18 0.00 0.00 52.55 53.39 2kup s ASP 129 Cb -0.06 0.48 -0.05 0.00 -0.34 0.00 0.00 42.92 42.96 2kup s ASP 129 CO 0.48 -0.98 0.32 -1.48 0.68 0.00 0.00 175.17 174.19 2kup s LEU 130 N -3.02 4.31 0.56 2.11 0.05 -1.26 -5.10 118.68 116.33 2kup s LEU 130 Ca 0.23 0.52 -0.13 0.00 0.05 0.00 0.00 54.13 54.80 2kup s LEU 130 Cb 0.02 -3.08 -0.06 0.00 -2.05 0.00 0.00 46.19 41.03 2kup s LEU 130 CO 0.05 0.13 0.99 -2.16 -0.55 0.00 0.00 176.35 174.81 2kup s PRO 131 N -2.39 3.76 0.30 1.48 0.04 -1.26 -5.04 135.00 131.88 2kup s PRO 131 Ca 0.36 0.80 -0.29 0.00 0.04 0.00 0.00 61.00 61.92 2kup s PRO 131 Cb -0.13 -2.13 -0.10 0.00 0.04 0.00 0.00 34.50 32.19 2kup s PRO 131 CO 0.23 -0.40 1.23 0.50 0.04 0.00 0.00 177.00 178.60 2kup s ARG 132 N -4.63 4.47 0.42 4.56 6.06 -1.26 -5.01 118.95 123.56 2kup s ARG 132 Ca 0.56 2.05 -0.25 0.00 -2.50 0.00 0.00 55.73 55.59 2kup s ARG 132 Cb -0.10 -3.13 -0.08 0.00 0.06 0.00 0.00 34.95 31.70 2kup s ARG 132 CO 0.43 -0.05 1.20 0.00 -2.50 0.00 0.00 175.30 174.38 2kup s ALA 133 N -1.01 3.12 0.81 6.12 0.00 -1.26 -5.05 121.76 124.49 2kup s ALA 133 Ca 0.48 1.02 -0.12 0.00 0.00 0.00 0.00 51.96 53.34 2kup s ALA 133 Cb -0.36 -3.41 0.08 0.00 0.00 0.00 0.00 23.12 19.43 2kup s ALA 133 CO 0.47 -0.64 1.14 -1.25 0.00 0.00 0.00 175.76 175.48 2kup s PRO 134 N -2.40 1.96 0.34 0.00 0.04 -1.26 -5.08 135.00 128.59 2kup s PRO 134 Ca 0.59 0.29 -0.17 0.00 0.04 0.00 0.00 61.00 61.75 2kup s PRO 134 Cb -0.32 -1.93 -0.09 0.00 0.04 0.00 0.00 34.50 32.20 2kup s PRO 134 CO 0.40 -1.63 0.79 -0.65 0.04 0.00 0.00 177.00 175.95 2kup s GLN 135 N -5.41 4.10 0.60 4.56 -0.21 -1.26 -5.08 119.66 116.97 2kup s GLN 135 Ca 0.61 0.81 -0.16 0.00 0.02 0.00 0.00 55.36 56.65 2kup s GLN 135 Cb -0.12 -2.43 -0.03 0.00 1.00 0.00 0.00 33.01 31.42 2kup s GLN 135 CO 0.51 0.14 1.07 -1.25 -2.12 0.00 0.00 175.29 173.65 2kup s PRO 136 N -2.89 3.22 0.72 2.91 0.04 -1.26 -5.05 135.00 132.69 2kup s PRO 136 Ca 0.55 1.27 -0.11 0.00 0.04 0.00 0.00 61.00 62.74 2kup s PRO 136 Cb -0.11 -2.02 0.02 0.00 0.04 0.00 0.00 34.50 32.44 2kup s PRO 136 CO 0.17 -0.90 1.07 -1.25 0.04 0.00 0.00 177.00 176.13 2kup s PRO 137 N -4.01 2.78 0.15 0.56 0.04 -1.26 -5.07 135.00 128.18 2kup s PRO 137 Ca 0.65 0.78 -0.09 0.00 0.04 0.00 0.00 61.00 62.38 2kup s PRO 137 Cb -0.17 -1.99 -0.06 0.00 0.04 0.00 0.00 34.50 32.32 2kup s PRO 137 CO 0.37 -1.17 0.46 -0.80 0.04 0.00 0.00 177.00 175.90 2kup s ASN 138 N -3.95 6.62 0.85 6.66 0.01 -1.26 -5.12 114.94 118.75 2kup s ASN 138 Ca 0.58 0.81 -0.05 0.00 -0.71 0.00 0.00 52.86 53.50 2kup s ASN 138 Cb -0.13 -2.18 0.09 0.00 0.41 0.00 0.00 41.25 39.43 2kup s ASN 138 CO 0.54 0.05 0.53 0.00 -1.51 0.00 0.00 177.10 176.71 2kup n ALA 139 N 0.33 -0.42 -2.84 0.60 0.00 -1.26 -5.15 120.51 111.76 2kup n ALA 139 Ca -0.03 -0.78 -0.10 0.00 0.00 0.00 0.00 53.44 52.53 2kup n ALA 139 Cb 0.52 0.02 -0.06 0.00 0.00 0.00 0.00 19.45 19.93 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 0.78 0.00 0.00 2.34 -1.26 -5.19 118.68 115.35 2kup s LEU 140 Ca 0.31 -0.53 0.00 0.00 0.06 0.00 0.00 54.13 53.98 2kup s LEU 140 Cb -0.01 1.51 0.00 0.00 -0.56 0.00 0.00 46.19 47.13 2kup s LEU 140 CO 0.22 -0.84 0.00 0.61 -1.06 0.00 0.00 176.35 175.28 2kup n GLY 141 N -0.18 1.55 2.63 -3.48 0.00 -1.26 -5.17 105.19 99.27 2kup n GLY 141 Ca -0.14 -1.69 -0.08 0.00 0.00 0.00 0.00 46.02 44.11 2kup n GLY 141 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 173.32 174.90 2kup n TYR 142 N 0.00 -1.68 -4.08 1.61 4.11 -1.26 -5.21 117.16 110.66 2kup n TYR 142 Ca 0.00 -1.50 -0.13 0.00 -0.00 0.00 0.00 57.90 56.27 2kup n TYR 142 Cb 0.00 0.57 -0.05 0.00 -0.00 0.00 0.00 39.34 39.86 2kup n TYR 142 CO 0.00 0.00 0.00 -0.08 -0.00 0.00 0.00 176.86 176.78 2kup s THR 143 N -2.49 0.00 0.44 -3.48 -1.32 -1.26 -5.16 115.64 102.37 2kup s THR 143 Ca 0.15 -1.60 -0.25 0.00 -1.21 0.00 0.00 61.69 58.79 2kup s THR 143 Cb -0.02 -2.52 -0.08 0.00 -1.51 0.00 0.00 72.50 68.36 2kup s THR 143 CO 0.11 0.00 1.34 0.54 -2.21 0.00 0.00 174.62 174.41 2kup s VAL 144 N -3.39 2.39 0.04 5.08 0.11 -1.26 -5.06 120.40 118.31 2kup s VAL 144 Ca 0.30 0.34 0.08 0.00 -2.93 0.00 0.00 61.98 59.77 2kup s VAL 144 Cb 0.00 -3.19 -0.03 0.00 -1.53 0.00 0.00 36.38 31.63 2kup s VAL 144 CO 0.17 0.04 -0.24 -0.94 -3.33 0.00 0.00 175.10 170.80 2kup s SER 145 N -0.74 2.87 0.00 3.54 1.04 -1.26 -5.38 113.70 113.78 2kup s SER 145 Ca 0.61 -0.55 0.00 0.00 0.48 0.00 0.00 55.95 56.49 2kup s SER 145 Cb -0.40 -0.26 0.00 0.00 0.10 0.00 0.00 66.02 65.47 2kup s SER 145 CO 0.50 0.23 0.00 -1.20 0.98 0.00 0.00 173.24 173.75