#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 -0.29 0.00 1.61 0.01 -1.26 -5.07 113.70 108.71 2kup s SER 2 Ca 0.00 0.51 0.21 0.00 1.31 0.00 0.00 55.95 57.98 2kup s SER 2 Cb 0.00 0.56 0.10 0.00 0.21 0.00 0.00 66.02 66.90 2kup s SER 2 CO 0.00 -0.17 1.13 -1.54 0.41 0.00 0.00 173.24 173.07 2kup n SER 3 N 2.62 2.47 0.00 2.44 3.41 -1.26 -5.08 113.62 118.23 2kup n SER 3 Ca -0.14 -1.74 0.00 0.00 -0.26 0.00 0.00 58.87 56.73 2kup n SER 3 Cb 0.58 0.18 0.00 0.00 -0.26 0.00 0.00 64.21 64.71 2kup n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kup n GLY 4 N 1.27 0.60 2.98 5.00 0.00 -1.26 -5.14 105.19 108.64 2kup n GLY 4 Ca 0.11 -1.50 -0.12 0.00 0.00 0.00 0.00 46.02 44.52 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 -4.00 -0.02 0.10 1.61 0.01 -1.26 -5.17 113.70 104.97 2kup s SER 5 Ca 0.00 0.01 -0.25 0.00 1.31 0.00 0.00 55.95 57.02 2kup s SER 5 Cb 0.00 0.16 0.08 0.00 0.21 0.00 0.00 66.02 66.46 2kup s SER 5 CO 0.00 -0.11 0.76 -0.55 0.41 0.00 0.00 173.24 173.75 2kup s SER 6 N -0.37 -0.42 0.00 2.44 0.15 -1.26 -4.97 113.70 109.26 2kup s SER 6 Ca -0.04 -0.09 0.00 0.00 0.70 0.00 0.00 55.95 56.52 2kup s SER 6 Cb -0.03 0.51 0.00 0.00 -1.71 0.00 0.00 66.02 64.79 2kup s SER 6 CO 0.00 -0.85 0.00 0.61 1.20 0.00 0.00 173.24 174.20 2kup n GLY 7 N -0.34 0.46 3.75 9.45 0.00 -1.26 -5.01 105.19 112.25 2kup n GLY 7 Ca -0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.49 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 4.37 -0.02 0.99 1.43 -1.26 -5.02 118.68 119.16 2kup s LEU 8 Ca 0.00 2.81 -0.30 0.00 -1.03 0.00 0.00 54.13 55.61 2kup s LEU 8 Cb 0.00 -3.63 0.07 0.00 0.03 0.00 0.00 46.19 42.66 2kup s LEU 8 CO 0.00 -0.78 0.68 0.54 0.23 0.00 0.00 176.35 177.02 2kup s ASN 9 N 0.27 -0.64 -0.75 2.29 2.20 -1.26 -5.12 114.94 111.93 2kup s ASN 9 Ca 0.59 0.61 -0.01 0.00 -0.94 0.00 0.00 52.86 53.10 2kup s ASN 9 Cb -0.44 0.54 0.19 0.00 -2.00 0.00 0.00 41.25 39.53 2kup s ASN 9 CO 0.48 -0.65 0.59 -0.13 -2.94 0.00 0.00 177.10 174.44 2kup s ARG 10 N -1.56 2.84 -0.22 3.55 3.00 -1.26 -5.02 118.95 120.28 2kup s ARG 10 Ca -0.09 -2.96 -0.27 0.00 0.00 0.00 0.00 55.73 52.41 2kup s ARG 10 Cb -0.00 -3.78 0.11 0.00 0.00 0.00 0.00 34.95 31.28 2kup s ARG 10 CO 0.06 -1.22 0.92 0.34 0.00 0.00 0.00 175.30 175.40 2kup s ASP 11 N 0.03 -0.52 -1.59 0.23 2.15 -1.26 -5.01 116.67 110.69 2kup s ASP 11 Ca 0.22 0.87 -0.04 0.00 0.43 0.00 0.00 52.55 54.03 2kup s ASP 11 Cb -0.13 0.83 0.01 0.00 -0.30 0.00 0.00 42.92 43.33 2kup s ASP 11 CO -0.09 -0.27 0.47 -1.20 -0.17 0.00 0.00 175.17 173.92 2kup n SER 12 N 1.83 -5.98 -4.71 -0.34 7.64 -1.26 -4.85 113.62 105.94 2kup n SER 12 Ca -0.13 -0.23 -0.65 0.00 1.01 0.00 0.00 58.87 58.87 2kup n SER 12 Cb 0.56 -4.87 -0.09 0.00 -1.01 0.00 0.00 64.21 58.80 2kup n SER 12 CO 0.00 0.00 0.00 0.55 -3.01 0.00 0.00 175.04 172.58 2kup n VAL 13 N -4.38 0.05 -2.38 0.44 3.14 -1.26 -4.94 118.33 108.99 2kup n VAL 13 Ca -0.14 -0.01 -0.33 0.00 -2.96 0.00 0.00 64.34 60.90 2kup n VAL 13 Cb 0.63 -0.58 -0.02 0.00 -1.06 0.00 0.00 33.84 32.81 2kup n VAL 13 CO 0.00 0.00 0.00 -2.16 -6.46 0.00 0.00 176.83 168.21 2kup s PRO 14 N 2.73 3.66 0.00 1.45 0.04 -1.26 -4.96 135.00 136.67 2kup s PRO 14 Ca 1.02 1.29 0.20 0.00 0.04 0.00 0.00 61.00 63.54 2kup s PRO 14 Cb -1.39 -2.08 0.89 0.00 0.04 0.00 0.00 34.50 31.96 2kup s PRO 14 CO 0.76 -0.54 1.63 -3.47 0.04 0.00 0.00 177.00 175.42 2kup n ASP 15 N -1.33 0.00 -1.12 6.66 2.03 -1.26 -3.27 116.55 118.27 2kup n ASP 15 Ca 0.09 0.36 0.10 0.00 0.52 0.00 0.00 54.79 55.86 2kup n ASP 15 Cb 0.53 -0.44 0.25 0.00 -0.72 0.00 0.00 41.12 40.74 2kup n ASP 15 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 2kup n ASN 16 N -1.44 3.56 -4.77 1.67 5.15 -1.26 -4.94 115.26 113.23 2kup n ASN 16 Ca 0.06 -1.98 -0.41 0.00 -0.60 0.00 0.00 54.58 51.65 2kup n ASN 16 Cb 0.21 -0.37 0.00 0.00 -0.53 0.00 0.00 39.78 39.09 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 1.31 2.93 0.33 1.20 -0.00 -1.20 -4.94 115.22 114.85 2kup n HIS 17 Ca 0.20 0.45 0.15 0.00 0.46 0.00 0.00 57.72 58.97 2kup n HIS 17 Cb 0.56 -2.52 0.49 0.00 -0.12 0.00 0.00 29.99 28.40 2kup n HIS 17 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 2kup h PRO 18 N 2.85 0.00 0.00 1.57 0.13 -1.96 -3.37 132.00 131.22 2kup h PRO 18 Ca -0.51 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.62 2kup h PRO 18 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 2kup h PRO 18 CO 0.63 0.00 -0.52 0.25 -0.23 0.00 0.00 178.00 178.14 2kup n THR 19 N -2.84 0.00 -3.74 1.56 -2.24 -1.26 -5.03 114.28 100.72 2kup n THR 19 Ca 0.02 -0.02 -0.36 0.00 -2.27 0.00 0.00 64.05 61.42 2kup n THR 19 Cb 0.36 0.34 -0.06 0.00 -2.10 0.00 0.00 70.33 68.87 2kup n THR 19 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 2kup s LYS 20 N -1.08 3.60 -0.22 -0.78 3.01 -1.26 -2.76 119.74 120.26 2kup s LYS 20 Ca 0.00 0.01 -0.04 0.00 -1.01 0.00 0.00 55.97 54.93 2kup s LYS 20 Cb 0.00 -3.14 0.09 0.00 -1.01 0.00 0.00 37.83 33.77 2kup s LYS 20 CO 0.00 0.70 0.19 -0.06 0.51 0.00 0.00 175.35 176.69 2kup s PHE 21 N -1.17 -0.11 0.29 3.18 0.40 0.11 -4.33 117.98 116.35 2kup s PHE 21 Ca 0.23 -0.12 -0.29 0.00 -0.60 0.00 0.00 56.93 56.15 2kup s PHE 21 Cb -0.14 -0.53 -0.10 0.00 0.51 0.00 0.00 43.02 42.76 2kup s PHE 21 CO 0.12 -0.66 1.42 0.15 0.70 0.00 0.00 175.22 176.95 2kup s LYS 22 N 2.26 4.26 0.08 0.44 1.02 -1.26 -0.58 119.74 125.95 2kup s LYS 22 Ca 0.06 2.34 -0.06 0.00 0.02 0.00 0.00 55.97 58.33 2kup s LYS 22 Cb -0.16 -3.07 -0.01 0.00 -0.52 0.00 0.00 37.83 34.07 2kup s LYS 22 CO -0.18 -0.39 0.12 0.14 -0.92 0.00 0.00 175.35 174.13 2kup s VAL 23 N -0.48 0.16 -0.11 3.17 -7.23 -0.14 -4.78 120.40 110.99 2kup s VAL 23 Ca 0.56 -1.35 -0.02 0.00 -1.81 0.00 0.00 61.98 59.36 2kup s VAL 23 Cb -0.42 -1.38 0.04 0.00 0.56 0.00 0.00 36.38 35.18 2kup s VAL 23 CO 0.49 -0.75 0.00 -0.89 -0.31 0.00 0.00 175.10 173.65 2kup s THR 24 N -3.83 0.48 0.24 5.32 2.01 -0.75 -1.07 115.64 118.04 2kup s THR 24 Ca 0.05 -0.11 -0.30 0.00 0.31 0.00 0.00 61.69 61.64 2kup s THR 24 Cb 0.06 -0.73 -0.10 0.00 0.01 0.00 0.00 72.50 71.74 2kup s THR 24 CO -0.11 0.14 1.36 0.21 -0.69 0.00 0.00 174.62 175.53 2kup s ASN 25 N 1.91 6.79 0.12 3.53 3.04 -0.34 -0.61 114.94 129.39 2kup s ASN 25 Ca 0.03 2.55 0.06 0.00 0.04 0.00 0.00 52.86 55.54 2kup s ASN 25 Cb -0.14 -2.62 -0.04 0.00 -1.54 0.00 0.00 41.25 36.91 2kup s ASN 25 CO -0.06 -0.59 -0.14 0.68 -3.04 0.00 0.00 177.10 173.94 2kup s VAL 26 N -0.16 1.36 0.00 -5.21 -7.23 -0.33 -1.44 120.40 107.39 2kup s VAL 26 Ca 0.56 -1.72 0.00 0.00 -1.81 0.00 0.00 61.98 59.02 2kup s VAL 26 Cb -0.39 -1.54 0.00 0.00 0.56 0.00 0.00 36.38 35.01 2kup s VAL 26 CO 0.43 -0.40 0.00 -0.90 -0.31 0.00 0.00 175.10 173.92 2kup n ASP 27 N 0.55 0.00 0.19 4.85 5.75 -1.12 -4.47 116.55 122.30 2kup n ASP 27 Ca -0.16 -0.66 0.04 0.00 -0.01 0.00 0.00 54.79 54.00 2kup n ASP 27 Cb 0.57 0.00 0.44 0.00 -1.03 0.00 0.00 41.12 41.10 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 0.04 1.18 -1.12 3.32 -2.01 -2.25 116.42 115.58 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 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 39.54 2kup h ASP 28 CO 0.00 0.27 -0.06 -0.62 -1.72 0.00 0.00 179.24 177.12 2kup n GLU 29 N -4.25 0.13 -1.00 3.56 -0.58 -1.26 -4.95 120.64 112.30 2kup n GLU 29 Ca -0.02 0.10 0.00 0.00 -0.42 0.00 0.00 57.16 56.82 2kup n GLU 29 Cb 0.30 -1.64 0.00 0.00 -0.57 0.00 0.00 31.44 29.52 2kup n GLU 29 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2kup n GLY 30 N 1.41 0.45 3.80 0.62 0.00 -0.85 -5.06 105.19 105.56 2kup n GLY 30 Ca 0.06 -0.50 -0.34 0.00 0.00 0.00 0.00 46.02 45.25 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 3.94 -0.16 1.61 -7.23 -1.26 -4.74 120.40 110.55 2kup s VAL 31 Ca 0.00 1.19 -0.25 0.00 -1.81 0.00 0.00 61.98 61.10 2kup s VAL 31 Cb 0.00 -3.49 -0.02 0.00 0.56 0.00 0.00 36.38 33.44 2kup s VAL 31 CO 0.00 -0.28 0.83 -1.61 -0.31 0.00 0.00 175.10 173.72 2kup s GLU 32 N -3.28 4.31 -0.19 4.82 2.02 -1.26 -2.81 118.70 122.31 2kup s GLU 32 Ca 0.66 1.02 -0.11 0.00 0.02 0.00 0.00 54.97 56.55 2kup s GLU 32 Cb -0.15 -3.56 -0.08 0.00 0.10 0.00 0.00 34.13 30.44 2kup s GLU 32 CO 0.19 -0.30 -0.27 1.28 0.02 0.00 0.00 175.26 176.18 2kup n LEU 33 N 5.11 1.54 -3.55 1.80 4.77 -0.52 -5.03 117.00 121.12 2kup n LEU 33 Ca 0.04 0.26 -0.17 0.00 -0.03 0.00 0.00 56.01 56.11 2kup n LEU 33 Cb 0.49 -0.63 -0.06 0.00 -2.33 0.00 0.00 43.42 40.89 2kup n LEU 33 CO 0.48 0.28 0.41 -0.83 -1.33 0.00 0.00 177.39 176.40 2kup s GLY 34 N -5.26 -0.55 0.27 -0.72 0.00 -1.25 -5.03 107.32 94.79 2kup s GLY 34 Ca -0.28 1.36 -0.09 0.00 0.00 0.00 0.00 44.72 45.71 2kup s GLY 34 CO 0.37 1.02 0.59 -1.35 0.00 0.00 0.00 173.10 173.73 2kup s SER 35 N -0.96 6.58 0.28 1.64 1.04 -1.26 -1.20 113.70 119.81 2kup s SER 35 Ca -0.09 0.91 -0.18 0.00 0.48 0.00 0.00 55.95 57.07 2kup s SER 35 Cb -0.01 -2.22 0.02 0.00 0.10 0.00 0.00 66.02 63.90 2kup s SER 35 CO 0.08 -0.15 0.65 -0.83 0.98 0.00 0.00 173.24 173.97 2kup s GLY 36 N -2.65 0.17 -0.19 7.32 0.00 -0.23 -4.64 107.32 107.10 2kup s GLY 36 Ca 0.47 -0.54 0.00 0.00 0.00 0.00 0.00 44.72 44.65 2kup s GLY 36 CO 0.24 -0.29 -0.17 0.14 0.00 0.00 0.00 173.10 173.02 2kup s VAL 37 N -3.79 2.28 0.11 1.40 1.01 -0.29 -0.97 120.40 120.15 2kup s VAL 37 Ca 0.15 -0.87 -0.19 0.00 0.00 0.00 0.00 61.98 61.07 2kup s VAL 37 Cb -0.04 -1.97 -0.07 0.00 0.00 0.00 0.00 36.38 34.29 2kup s VAL 37 CO 0.08 0.52 0.61 -0.32 0.00 0.00 0.00 175.10 176.00 2kup s MET 38 N 1.30 4.23 -0.04 2.72 1.75 0.25 -0.78 119.30 128.73 2kup s MET 38 Ca 0.05 0.78 0.01 0.00 -1.25 0.00 0.00 55.69 55.27 2kup s MET 38 Cb -0.13 -3.16 0.02 0.00 2.84 0.00 0.00 34.83 34.40 2kup s MET 38 CO -0.11 0.58 -0.03 -2.00 -0.65 0.00 0.00 175.02 172.82 2kup s GLU 39 N -1.33 0.60 -0.15 4.11 2.12 0.27 -0.71 118.70 123.61 2kup s GLU 39 Ca 0.33 -0.03 -0.04 0.00 0.36 0.00 0.00 54.97 55.59 2kup s GLU 39 Cb -0.19 -0.68 -0.03 0.00 0.26 0.00 0.00 34.13 33.49 2kup s GLU 39 CO 0.20 -0.10 -0.03 -0.51 -0.54 0.00 0.00 175.26 174.29 2kup s LEU 40 N 0.94 3.32 0.26 2.70 1.02 -1.11 -0.80 118.68 125.01 2kup s LEU 40 Ca -0.11 -0.09 0.04 0.00 0.02 0.00 0.00 54.13 53.98 2kup s LEU 40 Cb -0.14 -1.80 -0.06 0.00 0.02 0.00 0.00 46.19 44.21 2kup s LEU 40 CO -0.01 0.18 0.02 0.42 0.02 0.00 0.00 176.35 176.99 2kup s THR 41 N 0.29 1.06 -1.03 5.49 -4.23 -0.94 -4.90 115.64 111.38 2kup s THR 41 Ca -0.03 -2.03 0.09 0.00 -1.18 0.00 0.00 61.69 58.55 2kup s THR 41 Cb -0.14 -2.51 0.08 0.00 1.34 0.00 0.00 72.50 71.27 2kup s THR 41 CO 0.03 -0.19 1.29 0.00 -0.54 0.00 0.00 174.62 175.21 2kup n GLN 42 N -0.51 0.01 -0.12 3.99 3.00 -1.26 -3.37 117.38 119.12 2kup n GLN 42 Ca -0.04 0.33 -0.24 0.00 -0.01 0.00 0.00 57.00 57.04 2kup n GLN 42 Cb 0.65 -1.50 -0.11 0.00 0.00 0.00 0.00 30.24 29.28 2kup n GLN 42 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.06 177.49 2kup n SER 43 N -1.48 1.97 -3.66 1.08 7.64 -1.26 -4.96 113.62 112.95 2kup n SER 43 Ca 0.02 0.15 -0.00 0.00 1.01 0.00 0.00 58.87 60.05 2kup n SER 43 Cb 0.11 -0.67 -0.00 0.00 -1.01 0.00 0.00 64.21 62.63 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 -2.51 0.68 0.11 1.43 -1.05 -1.22 -4.45 118.70 111.71 2kup s GLU 44 Ca -0.35 -0.39 -0.22 0.00 -0.15 0.00 0.00 54.97 53.86 2kup s GLU 44 Cb 0.11 0.23 -0.07 0.00 -0.44 0.00 0.00 34.13 33.96 2kup s GLU 44 CO 0.56 -0.31 0.67 -0.51 0.95 0.00 0.00 175.26 176.61 2kup s LEU 45 N -3.05 4.56 -0.01 1.83 1.43 -0.52 -2.21 118.68 120.71 2kup s LEU 45 Ca 0.15 1.44 0.02 0.00 -1.03 0.00 0.00 54.13 54.70 2kup s LEU 45 Cb 0.02 -3.08 0.00 0.00 0.03 0.00 0.00 46.19 43.16 2kup s LEU 45 CO -0.01 0.24 -0.06 -0.69 0.23 0.00 0.00 176.35 176.05 2kup s VAL 46 N -1.08 0.52 -0.14 -1.59 1.01 0.02 -1.48 120.40 117.65 2kup s VAL 46 Ca 0.32 -0.25 -0.02 0.00 0.00 0.00 0.00 61.98 62.03 2kup s VAL 46 Cb -0.21 -0.46 -0.02 0.00 0.00 0.00 0.00 36.38 35.69 2kup s VAL 46 CO 0.22 0.16 -0.07 -0.76 0.00 0.00 0.00 175.10 174.65 2kup s LEU 47 N 0.06 3.06 -0.18 3.92 1.43 0.07 -0.56 118.68 126.48 2kup s LEU 47 Ca -0.00 -0.19 -0.08 0.00 -1.03 0.00 0.00 54.13 52.83 2kup s LEU 47 Cb -0.05 -1.72 -0.04 0.00 0.03 0.00 0.00 46.19 44.41 2kup s LEU 47 CO -0.00 0.17 0.07 -1.00 0.23 0.00 0.00 176.35 175.83 2kup s HIS 48 N 0.31 3.29 0.21 0.29 3.76 0.04 -0.73 115.29 122.46 2kup s HIS 48 Ca -0.06 0.14 0.02 0.00 -0.15 0.00 0.00 55.06 55.00 2kup s HIS 48 Cb -0.15 -2.07 -0.05 0.00 1.11 0.00 0.00 32.58 31.42 2kup s HIS 48 CO 0.04 0.22 0.04 -0.51 -0.85 0.00 0.00 174.74 173.68 2kup s LEU 49 N 0.24 1.90 -0.10 0.89 1.43 -1.26 -1.14 118.68 120.64 2kup s LEU 49 Ca 0.05 -1.27 -0.08 0.00 -1.03 0.00 0.00 54.13 51.79 2kup s LEU 49 Cb -0.12 -0.03 -0.03 0.00 0.03 0.00 0.00 46.19 46.04 2kup s LEU 49 CO 0.00 -0.64 -0.16 1.57 0.23 0.00 0.00 176.35 177.35 2kup n HIS 50 N -0.35 0.27 1.80 0.29 -0.00 -1.26 -4.60 115.22 111.36 2kup n HIS 50 Ca -0.03 0.12 0.12 0.00 -0.00 0.00 0.00 57.72 57.92 2kup n HIS 50 Cb 0.65 -0.43 0.62 0.00 -0.00 0.00 0.00 29.99 30.83 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 -3.69 1.21 -4.18 1.57 5.12 -1.26 -4.83 116.66 110.60 2kup n ARG 51 Ca -0.07 -0.31 -0.12 0.00 -1.93 0.00 0.00 57.85 55.42 2kup n ARG 51 Cb 0.24 -1.39 -0.10 0.00 -1.16 0.00 0.00 32.46 30.06 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 -1.96 0.87 0.84 5.56 1.81 -1.26 -5.17 118.95 119.63 2kup s ARG 52 Ca 0.35 -1.32 -0.11 0.00 -1.72 0.00 0.00 55.73 52.92 2kup s ARG 52 Cb 0.17 -0.32 0.09 0.00 -0.45 0.00 0.00 34.95 34.45 2kup s ARG 52 CO 0.28 0.01 1.10 -1.83 -0.68 0.00 0.00 175.30 174.17 2kup s GLU 53 N -3.64 1.74 0.22 3.54 4.04 -1.26 -4.41 118.70 118.93 2kup s GLU 53 Ca 0.11 0.72 -0.30 0.00 0.04 0.00 0.00 54.97 55.54 2kup s GLU 53 Cb 0.03 -1.87 -0.09 0.00 0.02 0.00 0.00 34.13 32.22 2kup s GLU 53 CO -0.03 -1.88 1.36 0.00 -1.84 0.00 0.00 175.26 172.87 2kup s ALA 54 N -3.06 3.56 -0.11 -0.84 0.00 -1.26 -4.62 121.76 115.42 2kup s ALA 54 Ca 0.62 1.19 -0.02 0.00 0.00 0.00 0.00 51.96 53.75 2kup s ALA 54 Cb -0.16 -3.51 -0.03 0.00 0.00 0.00 0.00 23.12 19.42 2kup s ALA 54 CO 0.55 -0.61 -0.03 0.08 0.00 0.00 0.00 175.76 175.75 2kup s VAL 55 N 0.01 4.01 0.02 0.00 1.01 0.09 -4.95 120.40 120.59 2kup s VAL 55 Ca 0.57 -0.34 0.08 0.00 0.00 0.00 0.00 61.98 62.29 2kup s VAL 55 Cb -0.39 -2.71 -0.02 0.00 0.00 0.00 0.00 36.38 33.26 2kup s VAL 55 CO 0.41 0.55 -0.25 -0.13 0.00 0.00 0.00 175.10 175.68 2kup s ARG 56 N -0.32 1.86 -0.15 2.72 0.52 -1.26 -0.76 118.95 121.56 2kup s ARG 56 Ca 0.06 -0.99 -0.04 0.00 -0.52 0.00 0.00 55.73 54.23 2kup s ARG 56 Cb -0.12 -1.92 0.06 0.00 0.52 0.00 0.00 34.95 33.49 2kup s ARG 56 CO 0.02 0.51 0.13 -1.58 0.02 0.00 0.00 175.30 174.40 2kup s TRP 57 N -0.70 0.01 0.55 -0.53 0.51 -0.55 -4.46 118.94 113.76 2kup s TRP 57 Ca 0.10 0.02 -0.19 0.00 -2.12 0.00 0.00 56.10 53.91 2kup s TRP 57 Cb -0.10 -0.52 -0.06 0.00 -0.81 0.00 0.00 33.47 31.98 2kup s TRP 57 CO 0.01 -0.46 1.13 -1.25 -0.51 0.00 0.00 176.95 175.87 2kup s PRO 58 N 2.21 3.34 0.61 4.98 0.04 -1.26 -1.43 135.00 143.48 2kup s PRO 58 Ca 0.04 1.62 0.40 0.00 0.04 0.00 0.00 61.00 63.09 2kup s PRO 58 Cb -0.15 -2.00 1.99 0.00 0.04 0.00 0.00 34.50 34.38 2kup s PRO 58 CO -0.09 -0.86 2.20 1.88 0.04 0.00 0.00 177.00 180.17 2kup h TYR 59 N 1.19 0.00 -0.07 0.56 0.05 -1.95 -0.81 116.97 115.93 2kup h TYR 59 Ca -0.50 0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.18 2kup h TYR 59 Cb 1.26 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.99 2kup h TYR 59 CO 0.51 0.00 -0.41 -0.07 -1.05 0.00 0.00 178.16 177.14 2kup h LEU 60 N 0.00 0.16 -0.30 3.88 3.38 -1.94 -3.21 115.31 117.28 2kup h LEU 60 Ca 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.91 2kup h LEU 60 Cb 0.18 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 40.89 2kup h LEU 60 CO 0.00 0.55 -0.34 0.00 0.09 0.00 0.00 178.44 178.74 2kup s LEU 62 N -2.69 4.03 0.09 0.00 1.43 -1.18 -2.42 118.68 117.94 2kup s LEU 62 Ca 0.20 1.50 0.00 0.00 -1.03 0.00 0.00 54.13 54.80 2kup s LEU 62 Cb 0.19 -3.54 -0.25 0.00 0.03 0.00 0.00 46.19 42.61 2kup s LEU 62 CO 0.58 -0.95 1.18 0.03 0.23 0.00 0.00 176.35 177.42 2kup h ARG 63 N 8.95 0.16 -2.28 1.70 2.47 -1.19 -3.48 114.38 120.71 2kup h ARG 63 Ca -0.27 -0.27 0.09 0.00 -1.26 0.00 0.00 59.98 58.27 2kup h ARG 63 Cb 1.11 0.10 -0.16 0.00 -1.65 0.00 0.00 29.97 29.37 2kup h ARG 63 CO 1.00 1.12 0.47 -0.98 0.56 0.00 0.00 179.97 182.14 2kup s ARG 64 N -2.67 0.85 -0.17 0.04 1.70 -1.24 -4.97 118.95 112.48 2kup s ARG 64 Ca -0.02 -0.27 -0.12 0.00 -0.47 0.00 0.00 55.73 54.85 2kup s ARG 64 Cb 0.08 0.39 0.05 0.00 -0.57 0.00 0.00 34.95 34.91 2kup s ARG 64 CO 0.86 -0.36 0.43 1.52 -1.08 0.00 0.00 175.30 176.67 2kup s TYR 65 N -2.99 -0.57 0.32 5.89 1.13 -1.26 -1.22 117.35 118.64 2kup s TYR 65 Ca 0.04 1.28 -0.07 0.00 -1.41 0.00 0.00 57.07 56.90 2kup s TYR 65 Cb -0.01 0.24 0.01 0.00 -1.10 0.00 0.00 41.96 41.10 2kup s TYR 65 CO -0.08 -0.31 0.51 0.20 -2.51 0.00 0.00 175.55 173.36 2kup s GLY 66 N 0.94 1.04 0.11 5.49 0.00 -0.64 -5.02 107.32 109.24 2kup s GLY 66 Ca -0.06 -1.22 -0.08 0.00 0.00 0.00 0.00 44.72 43.36 2kup s GLY 66 CO -0.08 -0.80 0.21 -2.52 0.00 0.00 0.00 173.10 169.91 2kup s TYR 67 N -3.27 0.28 0.31 1.90 1.13 -1.26 -2.37 117.35 114.07 2kup s TYR 67 Ca 0.26 -0.69 0.01 0.00 -1.41 0.00 0.00 57.07 55.24 2kup s TYR 67 Cb -0.01 -0.09 -0.00 0.00 -1.10 0.00 0.00 41.96 40.76 2kup s TYR 67 CO 0.15 -0.59 0.38 -3.47 -2.51 0.00 0.00 175.55 169.51 2kup n ASP 68 N -0.11 -1.05 0.12 -0.18 -0.08 0.36 -4.99 116.55 110.61 2kup n ASP 68 Ca -0.12 -2.76 0.09 0.00 -1.51 0.00 0.00 54.79 50.49 2kup n ASP 68 Cb 0.63 2.05 0.45 0.00 2.34 0.00 0.00 41.12 46.58 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 -1.73 0.45 -0.14 1.67 7.64 -1.26 -3.34 113.62 116.91 2kup n SER 69 Ca 0.02 0.68 0.00 0.00 1.01 0.00 0.00 58.87 60.59 2kup n SER 69 Cb 0.53 -0.75 0.00 0.00 -1.01 0.00 0.00 64.21 62.97 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 -2.07 0.00 -3.77 6.43 6.94 -1.26 -4.88 115.26 116.64 2kup n ASN 70 Ca -0.00 -1.08 -0.14 0.00 -0.02 0.00 0.00 54.58 53.33 2kup n ASN 70 Cb 0.07 -0.02 -0.15 0.00 -2.36 0.00 0.00 39.78 37.32 2kup n ASN 70 CO 0.00 0.00 0.00 -0.22 -1.03 0.00 0.00 177.26 176.01 2kup s LEU 71 N 0.00 1.01 0.01 -4.53 1.98 -1.21 -1.68 118.68 114.26 2kup s LEU 71 Ca 0.00 0.14 0.08 0.00 -2.89 0.00 0.00 54.13 51.46 2kup s LEU 71 Cb 0.00 0.12 -0.02 0.00 0.66 0.00 0.00 46.19 46.95 2kup s LEU 71 CO 0.00 -0.13 -0.24 0.12 -1.89 0.00 0.00 176.35 174.21 2kup s PHE 72 N 1.01 2.14 0.06 5.38 5.36 -0.27 -0.49 117.98 131.16 2kup s PHE 72 Ca -0.08 -0.40 -0.17 0.00 -0.96 0.00 0.00 56.93 55.31 2kup s PHE 72 Cb -0.11 -1.33 0.03 0.00 -0.34 0.00 0.00 43.02 41.27 2kup s PHE 72 CO -0.04 0.03 0.40 0.45 -1.46 0.00 0.00 175.22 174.61 2kup s SER 73 N -0.87 -0.26 0.02 6.13 0.15 -1.00 -0.41 113.70 117.46 2kup s SER 73 Ca 0.10 -0.06 -0.15 0.00 0.70 0.00 0.00 55.95 56.54 2kup s SER 73 Cb -0.09 0.43 0.02 0.00 -1.71 0.00 0.00 66.02 64.67 2kup s SER 73 CO 0.00 -0.69 0.31 0.72 1.20 0.00 0.00 173.24 174.79 2kup s PHE 74 N -2.68 -0.15 -0.07 3.44 -0.12 -0.97 -1.63 117.98 115.81 2kup s PHE 74 Ca -0.04 0.11 -0.02 0.00 -0.05 0.00 0.00 56.93 56.94 2kup s PHE 74 Cb -0.00 0.10 -0.03 0.00 -0.63 0.00 0.00 43.02 42.46 2kup s PHE 74 CO -0.04 -0.46 0.02 -2.00 -0.05 0.00 0.00 175.22 172.69 2kup s GLU 75 N -2.02 3.00 0.09 1.99 2.12 -0.36 -1.37 118.70 122.14 2kup s GLU 75 Ca -0.09 -0.41 0.08 0.00 0.36 0.00 0.00 54.97 54.91 2kup s GLU 75 Cb -0.03 -2.81 -0.03 0.00 0.26 0.00 0.00 34.13 31.52 2kup s GLU 75 CO 0.00 0.70 -0.21 -1.12 -0.54 0.00 0.00 175.26 174.09 2kup s SER 76 N -1.01 2.52 0.68 -1.70 0.01 -0.50 -0.62 113.70 113.07 2kup s SER 76 Ca 0.15 -0.64 -0.10 0.00 1.31 0.00 0.00 55.95 56.67 2kup s SER 76 Cb -0.11 -0.16 0.01 0.00 0.21 0.00 0.00 66.02 65.97 2kup s SER 76 CO 0.04 0.09 1.05 -0.83 0.41 0.00 0.00 173.24 173.99 2kup s GLY 77 N -1.70 1.62 0.32 3.44 0.00 -1.02 -2.91 107.32 107.07 2kup s GLY 77 Ca 0.07 -0.43 0.23 0.00 0.00 0.00 0.00 44.72 44.59 2kup s GLY 77 CO 0.04 -0.09 1.71 0.07 0.00 0.00 0.00 173.10 174.83 2kup h ARG 78 N -0.53 0.00 0.00 2.90 -0.00 -1.94 -3.01 114.38 111.81 2kup h ARG 78 Ca -0.45 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 59.53 2kup h ARG 78 Cb 1.25 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 31.22 2kup h ARG 78 CO 0.63 0.00 -0.19 0.07 -0.00 0.00 0.00 179.97 180.48 2kup h ARG 79 N 0.00 0.00 0.00 0.08 0.11 -1.93 -3.41 114.38 109.22 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 0.13 0.00 0.17 0.00 1.11 0.00 0.00 29.97 31.39 2kup h ARG 79 CO 0.00 0.00 0.40 0.00 0.10 0.00 0.00 179.97 180.47 2kup h GLN 81 N 0.00 0.48 0.00 0.00 4.15 -1.91 -3.13 115.11 114.70 2kup h GLN 81 Ca -0.42 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 58.97 2kup h GLN 81 Cb 1.15 -0.11 0.00 0.00 0.21 0.00 0.00 27.48 28.74 2kup h GLN 81 CO 0.29 0.32 -0.87 1.79 -1.93 0.00 0.00 178.83 178.43 2kup h THR 82 N 0.50 0.00 0.00 2.39 1.35 -1.93 -3.51 112.91 111.71 2kup h THR 82 Ca 0.19 -0.90 0.00 0.00 -0.55 0.00 0.00 66.41 65.15 2kup h THR 82 Cb 0.06 1.44 0.00 0.00 -1.73 0.00 0.00 68.15 67.92 2kup h THR 82 CO -0.11 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 175.77 2kup n GLY 83 N 1.21 -1.78 3.74 5.82 0.00 -1.19 -4.93 105.19 108.06 2kup n GLY 83 Ca 0.01 -1.48 -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 4.30 0.00 1.61 -2.07 -1.24 -4.50 119.66 117.76 2kup s GLN 84 Ca 0.00 2.22 0.00 0.00 -1.82 0.00 0.00 55.36 55.76 2kup s GLN 84 Cb 0.00 -3.14 0.00 0.00 -1.09 0.00 0.00 33.01 28.78 2kup s GLN 84 CO 0.00 -0.39 0.00 0.41 -1.32 0.00 0.00 175.29 173.99 2kup n GLY 85 N 2.42 1.49 3.44 2.60 0.00 -1.15 -4.97 105.19 109.01 2kup n GLY 85 Ca 0.07 -1.29 -0.33 0.00 0.00 0.00 0.00 46.02 44.48 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 -1.94 2.96 -0.10 -0.61 1.01 -1.26 -1.41 121.20 119.85 2kup s ILE 86 Ca 0.00 -0.75 0.00 0.00 0.00 0.00 0.00 60.65 59.91 2kup s ILE 86 Cb 0.00 -2.17 0.02 0.00 0.01 0.00 0.00 42.46 40.32 2kup s ILE 86 CO 0.00 0.58 -0.08 -0.36 0.00 0.00 0.00 174.94 175.08 2kup s PHE 87 N -0.49 1.39 0.04 3.97 0.08 -0.47 -5.01 117.98 117.49 2kup s PHE 87 Ca 0.06 -0.63 0.09 0.00 0.12 0.00 0.00 56.93 56.57 2kup s PHE 87 Cb -0.12 -1.14 -0.03 0.00 -0.57 0.00 0.00 43.02 41.17 2kup s PHE 87 CO 0.02 -0.43 -0.25 0.00 -0.10 0.00 0.00 175.22 174.46 2kup s ALA 88 N 1.43 2.13 -0.06 5.36 0.00 -1.26 -2.28 121.76 127.06 2kup s ALA 88 Ca -0.01 -1.22 -0.03 0.00 0.00 0.00 0.00 51.96 50.71 2kup s ALA 88 Cb -0.13 -0.44 0.04 0.00 0.00 0.00 0.00 23.12 22.58 2kup s ALA 88 CO -0.05 0.50 0.13 -0.06 0.00 0.00 0.00 175.76 176.28 2kup s PHE 89 N -0.80 -0.12 0.19 0.00 0.40 0.45 -1.19 117.98 116.91 2kup s PHE 89 Ca 0.11 0.47 -0.30 0.00 -0.60 0.00 0.00 56.93 56.61 2kup s PHE 89 Cb -0.10 -0.21 -0.08 0.00 0.51 0.00 0.00 43.02 43.14 2kup s PHE 89 CO 0.02 -0.20 1.28 0.15 0.70 0.00 0.00 175.22 177.17 2kup s LYS 90 N 1.70 4.41 -0.24 0.44 1.02 0.22 -1.12 119.74 126.18 2kup s LYS 90 Ca -0.03 2.00 -0.27 0.00 0.02 0.00 0.00 55.97 57.69 2kup s LYS 90 Cb -0.12 -3.21 0.14 0.00 -0.52 0.00 0.00 37.83 34.12 2kup s LYS 90 CO -0.05 -0.21 1.11 0.00 -0.92 0.00 0.00 175.35 175.28 2kup n SER 92 N 1.43 0.00 -0.82 0.00 3.41 -1.26 -3.63 113.62 112.75 2kup n SER 92 Ca -0.10 -0.97 0.04 0.00 -0.26 0.00 0.00 58.87 57.57 2kup n SER 92 Cb 0.57 0.00 0.05 0.00 -0.26 0.00 0.00 64.21 64.57 2kup n SER 92 CO 0.00 0.00 0.00 -2.11 -0.16 0.00 0.00 175.04 172.77 2kup n ARG 93 N -0.96 0.38 -0.33 4.33 1.85 -1.26 -4.89 116.66 115.79 2kup n ARG 93 Ca 0.20 -1.88 0.13 0.00 -1.00 0.00 0.00 57.85 55.30 2kup n ARG 93 Cb 0.09 -0.60 0.32 0.00 -1.05 0.00 0.00 32.46 31.21 2kup n ARG 93 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 2kup h ALA 94 N 0.49 1.57 -0.36 2.89 0.00 -1.84 -1.37 119.26 120.64 2kup h ALA 94 Ca -0.08 0.11 -0.11 0.00 0.00 0.00 0.00 54.91 54.82 2kup h ALA 94 Cb 1.47 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.26 2kup h ALA 94 CO 0.04 -0.18 -0.24 1.49 0.00 0.00 0.00 179.25 180.36 2kup h GLU 95 N 0.61 0.73 -0.15 0.00 4.81 -1.89 -1.53 114.58 117.16 2kup h GLU 95 Ca 0.57 -0.30 -0.10 0.00 -0.13 0.00 0.00 59.36 59.40 2kup h GLU 95 Cb 0.97 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.31 2kup h GLU 95 CO -0.44 0.90 -0.36 0.93 -0.73 0.00 0.00 179.01 179.31 2kup h GLU 96 N 0.63 0.31 -0.06 1.92 4.39 -1.67 0.13 114.58 120.24 2kup h GLU 96 Ca 0.09 -0.14 -0.00 0.00 0.34 0.00 0.00 59.36 59.65 2kup h GLU 96 Cb 0.74 -0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 29.38 2kup h GLU 96 CO 0.06 0.64 0.02 0.82 -1.16 0.00 0.00 179.01 179.39 2kup h ILE 97 N 0.27 1.15 -0.76 3.13 2.04 -1.18 -2.00 117.51 120.16 2kup h ILE 97 Ca 0.03 -0.43 0.02 0.00 1.00 0.00 0.00 64.86 65.48 2kup h ILE 97 Cb 0.77 1.33 -0.04 0.00 -0.74 0.00 0.00 36.82 38.14 2kup h ILE 97 CO 0.06 0.12 0.49 0.15 0.00 0.00 0.00 178.15 178.97 2kup h PHE 98 N -0.07 0.92 -0.34 1.37 3.57 -0.93 0.40 116.94 121.86 2kup h PHE 98 Ca 0.02 0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.48 2kup h PHE 98 Cb 0.17 -0.31 -0.02 0.00 2.79 0.00 0.00 35.95 38.59 2kup h PHE 98 CO -0.02 0.54 -0.05 -0.91 -2.23 0.00 0.00 178.31 175.65 2kup h ASN 99 N 0.97 0.53 0.40 0.41 2.35 -0.72 -3.02 115.58 116.50 2kup h ASN 99 Ca 0.29 -0.12 -0.32 0.00 -0.55 0.00 0.00 56.30 55.61 2kup h ASN 99 Cb -0.03 -0.14 0.02 0.00 0.05 0.00 0.00 38.32 38.22 2kup h ASN 99 CO -0.09 0.64 -1.45 0.25 -1.65 0.00 0.00 177.43 175.12 2kup h LEU 100 N 0.52 0.63 0.07 1.61 5.85 -0.90 -3.31 115.31 119.78 2kup h LEU 100 Ca 0.10 -0.72 0.03 0.00 0.84 0.00 0.00 57.88 58.13 2kup h LEU 100 Cb 0.42 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.20 2kup h LEU 100 CO 0.02 1.58 -0.34 -0.07 -0.34 0.00 0.00 178.44 179.29 2kup h LEU 101 N 0.11 -0.99 -1.86 2.25 3.38 -0.87 -2.18 115.31 115.16 2kup h LEU 101 Ca -0.23 0.12 0.05 0.00 0.09 0.00 0.00 57.88 57.91 2kup h LEU 101 Cb 2.08 0.38 -0.01 0.00 0.09 0.00 0.00 40.66 43.20 2kup h LEU 101 CO 0.23 -0.41 0.20 0.06 0.09 0.00 0.00 178.44 178.61 2kup h GLN 102 N -0.53 0.17 0.00 1.13 3.07 -1.69 0.89 115.11 118.16 2kup h GLN 102 Ca 0.04 -0.01 -0.09 0.00 0.09 0.00 0.00 58.65 58.69 2kup h GLN 102 Cb 0.59 -0.04 -0.01 0.00 0.08 0.00 0.00 27.48 28.09 2kup h GLN 102 CO -0.23 0.12 -0.41 0.22 0.09 0.00 0.00 178.83 178.61 2kup h ASP 103 N 0.18 0.00 0.21 0.06 3.58 -1.48 -0.79 116.42 118.18 2kup h ASP 103 Ca 0.13 0.00 -0.35 0.00 0.42 0.00 0.00 57.03 57.23 2kup h ASP 103 Cb 0.28 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.29 2kup h ASP 103 CO -0.02 0.41 -2.04 0.18 -2.88 0.00 0.00 179.24 174.89 2kup n LEU 104 N -3.83 1.72 0.09 2.28 4.77 -0.77 -4.28 117.00 116.99 2kup n LEU 104 Ca -0.01 0.19 -0.04 0.00 -0.03 0.00 0.00 56.01 56.12 2kup n LEU 104 Cb 0.47 -0.42 -0.02 0.00 -2.33 0.00 0.00 43.42 41.11 2kup n LEU 104 CO 0.38 0.66 0.29 0.24 -1.33 0.00 0.00 177.39 177.63 2kup h MET 105 N 0.03 0.00 0.00 3.23 2.86 -0.82 -2.90 114.93 117.33 2kup h MET 105 Ca -0.42 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.20 2kup h MET 105 Cb 2.04 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 33.70 2kup h MET 105 CO 0.05 0.81 -0.07 -0.56 1.06 0.00 0.00 176.91 178.20 2kup h GLN 106 N 0.00 0.00 -0.14 1.72 -0.00 -1.35 -3.26 115.11 112.08 2kup h GLN 106 Ca -0.01 0.00 -0.12 0.00 -0.00 0.00 0.00 58.65 58.53 2kup h GLN 106 Cb 1.55 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 29.02 2kup h GLN 106 CO 0.11 0.07 -0.42 0.00 -0.00 0.00 0.00 178.83 178.58 2kup n ASN 108 N -4.02 -4.62 -4.22 0.00 3.02 -1.23 -4.76 115.26 99.43 2kup n ASN 108 Ca -0.02 -0.43 -0.60 0.00 -0.03 0.00 0.00 54.58 53.50 2kup n ASN 108 Cb 0.49 -3.76 -0.11 0.00 -0.61 0.00 0.00 39.78 35.79 2kup n ASN 108 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 2kup n SER 109 N -2.46 0.83 -0.05 6.41 7.64 -1.26 -4.93 113.62 119.81 2kup n SER 109 Ca -0.03 0.77 -0.03 0.00 1.01 0.00 0.00 58.87 60.59 2kup n SER 109 Cb 0.56 -0.87 -0.01 0.00 -1.01 0.00 0.00 64.21 62.88 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 5.71 0.89 0.09 0.44 -0.00 -1.26 -4.77 119.36 120.46 2kup n ILE 110 Ca 0.48 0.32 0.05 0.00 -0.00 0.00 0.00 62.75 63.60 2kup n ILE 110 Cb -0.04 -2.05 -0.08 0.00 -0.00 0.00 0.00 39.64 37.47 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 -3.72 2.16 0.14 4.38 3.02 -1.26 -4.64 115.26 115.34 2kup n ASN 111 Ca -0.05 -0.14 0.13 0.00 -0.03 0.00 0.00 54.58 54.48 2kup n ASN 111 Cb 0.19 1.39 0.38 0.00 -0.61 0.00 0.00 39.78 41.13 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 0.00 -1.19 2.41 3.04 -1.99 -3.46 116.25 115.06 2kup h VAL 112 Ca 0.00 -0.55 -0.64 0.00 -1.01 0.00 0.00 66.70 64.50 2kup h VAL 112 Cb 0.44 1.52 -0.13 0.00 -2.01 0.00 0.00 31.29 31.11 2kup h VAL 112 CO 0.00 0.00 -0.55 -0.04 -1.01 0.00 0.00 177.57 175.97 2kup s MET 113 N -3.17 2.05 0.19 4.17 -1.94 -1.26 -5.11 119.30 114.22 2kup s MET 113 Ca 0.09 -2.24 -0.33 0.00 -1.71 0.00 0.00 55.69 51.50 2kup s MET 113 Cb 0.10 -1.47 -0.14 0.00 2.01 0.00 0.00 34.83 35.34 2kup s MET 113 CO 0.59 -0.24 1.56 -1.91 -0.01 0.00 0.00 175.02 175.01 2kup n GLU 114 N -1.09 2.21 -3.71 2.03 4.07 -1.26 -4.95 120.64 117.94 2kup n GLU 114 Ca -0.12 0.79 -0.14 0.00 -0.06 0.00 0.00 57.16 57.64 2kup n GLU 114 Cb 0.67 -2.55 -0.09 0.00 -0.06 0.00 0.00 31.44 29.41 2kup n GLU 114 CO 0.00 0.00 0.00 -1.83 -0.06 0.00 0.00 177.13 175.24 2kup s GLU 115 N 0.63 0.67 0.95 5.31 4.04 -1.26 -5.06 118.70 123.98 2kup s GLU 115 Ca 0.76 0.14 -0.15 0.00 0.04 0.00 0.00 54.97 55.76 2kup s GLU 115 Cb -0.65 0.31 0.20 0.00 0.02 0.00 0.00 34.13 34.01 2kup s GLU 115 CO 0.40 -0.16 1.31 -1.25 -1.84 0.00 0.00 175.26 173.72 2kup s PRO 116 N -0.78 0.68 -0.40 -4.83 0.04 -1.26 -4.99 135.00 123.45 2kup s PRO 116 Ca -0.09 -0.44 -0.29 0.00 0.04 0.00 0.00 61.00 60.22 2kup s PRO 116 Cb -0.04 -1.87 0.01 0.00 0.04 0.00 0.00 34.50 32.65 2kup s PRO 116 CO 0.04 -2.38 1.33 0.08 0.04 0.00 0.00 177.00 176.11 2kup s VAL 117 N -3.86 4.02 -0.05 -0.36 1.01 -1.26 -5.02 120.40 114.88 2kup s VAL 117 Ca 0.74 1.07 0.02 0.00 0.00 0.00 0.00 61.98 63.80 2kup s VAL 117 Cb -0.04 -4.28 -0.03 0.00 0.00 0.00 0.00 36.38 32.04 2kup s VAL 117 CO 0.53 -0.75 -0.09 -0.63 0.00 0.00 0.00 175.10 174.16 2kup s ILE 118 N 5.01 3.53 0.40 2.22 1.09 -1.26 -5.14 121.20 127.05 2kup s ILE 118 Ca 0.57 -0.59 -0.24 0.00 -1.10 0.00 0.00 60.65 59.30 2kup s ILE 118 Cb -0.13 -2.44 -0.09 0.00 -1.06 0.00 0.00 42.46 38.74 2kup s ILE 118 CO 0.30 0.57 1.05 0.27 -0.10 0.00 0.00 174.94 177.03 2kup s ILE 119 N -0.82 3.74 0.03 2.92 -0.00 -1.26 -5.08 121.20 120.73 2kup s ILE 119 Ca 0.13 1.33 0.01 0.00 -0.00 0.00 0.00 60.65 62.12 2kup s ILE 119 Cb -0.11 -3.68 -0.02 0.00 -0.00 0.00 0.00 42.46 38.64 2kup s ILE 119 CO 0.02 0.01 -0.06 0.28 -0.00 0.00 0.00 174.94 175.19 2kup s THR 120 N -1.66 0.36 -1.32 8.37 -1.32 -1.26 -5.08 115.64 113.73 2kup s THR 120 Ca 0.58 -1.01 -0.12 0.00 -1.21 0.00 0.00 61.69 59.92 2kup s THR 120 Cb -0.22 -0.46 0.12 0.00 -1.51 0.00 0.00 72.50 70.43 2kup s THR 120 CO 0.27 -0.43 1.87 -1.14 -2.21 0.00 0.00 174.62 172.98 2kup n ARG 121 N 1.52 3.32 -2.48 7.08 0.63 -1.26 -4.65 116.66 120.83 2kup n ARG 121 Ca -0.23 -3.32 -0.19 0.00 -0.92 0.00 0.00 57.85 53.19 2kup n ARG 121 Cb 0.55 -3.11 -0.01 0.00 0.45 0.00 0.00 32.46 30.34 2kup n ARG 121 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41 2kup n ASN 122 N 5.34 -5.45 -3.87 6.15 5.15 -1.26 -4.97 115.26 116.36 2kup n ASN 122 Ca 0.44 0.00 -0.15 0.00 -0.60 0.00 0.00 54.58 54.27 2kup n ASN 122 Cb 0.39 -4.54 -0.15 0.00 -0.53 0.00 0.00 39.78 34.96 2kup n ASN 122 CO 0.00 0.00 0.00 -0.44 1.40 0.00 0.00 177.26 178.22 2kup s SER 123 N -2.11 0.28 -0.01 1.20 0.01 -1.26 -5.16 113.70 106.65 2kup s SER 123 Ca 0.03 -0.03 -0.24 0.00 1.31 0.00 0.00 55.95 57.02 2kup s SER 123 Cb -0.01 -0.09 0.05 0.00 0.21 0.00 0.00 66.02 66.18 2kup s SER 123 CO 0.04 -0.03 0.53 -1.38 0.41 0.00 0.00 173.24 172.81 2kup s HIS 124 N 0.38 -0.46 0.55 2.43 -3.43 -1.26 -4.89 115.29 108.62 2kup s HIS 124 Ca -0.03 0.71 -0.18 0.00 -0.80 0.00 0.00 55.06 54.75 2kup s HIS 124 Cb -0.06 0.30 -0.05 0.00 -1.43 0.00 0.00 32.58 31.34 2kup s HIS 124 CO -0.01 -0.55 1.07 -1.25 -2.00 0.00 0.00 174.74 172.00 2kup s PRO 125 N -1.56 3.43 -1.44 -0.38 0.04 -1.26 -4.94 135.00 128.89 2kup s PRO 125 Ca -0.10 1.37 -0.11 0.00 0.04 0.00 0.00 61.00 62.19 2kup s PRO 125 Cb -0.02 -2.04 -0.05 0.00 0.04 0.00 0.00 34.50 32.43 2kup s PRO 125 CO 0.05 -0.74 2.60 0.00 0.04 0.00 0.00 177.00 178.95 2kup n ALA 126 N -1.56 6.41 -1.97 8.56 0.00 -1.26 -4.94 120.51 125.77 2kup n ALA 126 Ca 0.10 -3.40 -0.42 0.00 0.00 0.00 0.00 53.44 49.71 2kup n ALA 126 Cb 0.52 -3.39 -0.03 0.00 0.00 0.00 0.00 19.45 16.56 2kup n ALA 126 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 2kup s GLU 127 N 2.77 3.24 -0.15 0.00 2.12 -1.26 -4.93 118.70 120.50 2kup s GLU 127 Ca 0.59 1.41 -0.29 0.00 0.36 0.00 0.00 54.97 57.03 2kup s GLU 127 Cb 0.16 -4.23 0.11 0.00 0.26 0.00 0.00 34.13 30.42 2kup s GLU 127 CO -0.05 -1.97 0.90 -1.17 -0.54 0.00 0.00 175.26 172.43 2kup s LEU 128 N 7.26 -0.48 0.04 2.70 0.20 -1.26 -5.19 118.68 121.95 2kup s LEU 128 Ca 0.81 0.60 0.02 0.00 0.69 0.00 0.00 54.13 56.25 2kup s LEU 128 Cb -0.22 2.08 -0.02 0.00 -0.43 0.00 0.00 46.19 47.60 2kup s LEU 128 CO 0.33 -0.39 -0.08 1.51 -0.29 0.00 0.00 176.35 177.43 2kup s ASP 129 N -0.89 0.85 -0.12 3.68 -4.77 -1.26 -5.17 116.67 108.99 2kup s ASP 129 Ca -0.04 -0.49 -0.04 0.00 -3.30 0.00 0.00 52.55 48.68 2kup s ASP 129 Cb -0.01 0.02 -0.03 0.00 -1.09 0.00 0.00 42.92 41.80 2kup s ASP 129 CO 0.03 -0.17 0.02 -1.48 0.70 0.00 0.00 175.17 174.27 2kup s LEU 130 N -1.40 3.62 0.47 2.11 0.05 -1.26 -5.12 118.68 117.15 2kup s LEU 130 Ca -0.08 0.10 -0.17 0.00 0.05 0.00 0.00 54.13 54.03 2kup s LEU 130 Cb -0.09 -1.86 -0.09 0.00 -2.05 0.00 0.00 46.19 42.10 2kup s LEU 130 CO 0.00 0.29 0.93 -2.16 -0.55 0.00 0.00 176.35 174.87 2kup s PRO 131 N -0.37 4.01 0.92 1.48 0.04 -1.26 -5.09 135.00 134.73 2kup s PRO 131 Ca 0.08 0.92 -0.13 0.00 0.04 0.00 0.00 61.00 61.91 2kup s PRO 131 Cb -0.12 -2.20 0.15 0.00 0.04 0.00 0.00 34.50 32.37 2kup s PRO 131 CO 0.02 -0.15 1.16 -0.98 0.04 0.00 0.00 177.00 177.09 2kup s ARG 132 N -3.74 1.02 -0.08 4.56 1.04 -1.26 -5.08 118.95 115.42 2kup s ARG 132 Ca 0.59 0.18 -0.11 0.00 -1.04 0.00 0.00 55.73 55.35 2kup s ARG 132 Cb -0.10 -1.84 -0.05 0.00 -2.04 0.00 0.00 34.95 30.93 2kup s ARG 132 CO 0.25 -2.26 0.27 0.00 -0.04 0.00 0.00 175.30 173.53 2kup s ALA 133 N -3.35 3.76 0.97 7.88 0.00 -1.26 -5.10 121.76 124.65 2kup s ALA 133 Ca 0.65 -0.45 -0.14 0.00 0.00 0.00 0.00 51.96 52.03 2kup s ALA 133 Cb -0.13 -2.21 0.17 0.00 0.00 0.00 0.00 23.12 20.95 2kup s ALA 133 CO 0.53 0.46 1.15 -1.25 0.00 0.00 0.00 175.76 176.65 2kup s PRO 134 N -0.75 0.66 -0.01 0.00 0.04 -1.26 -5.10 135.00 128.57 2kup s PRO 134 Ca 0.18 0.17 0.00 0.00 0.04 0.00 0.00 61.00 61.40 2kup s PRO 134 Cb -0.14 -1.79 0.01 0.00 0.04 0.00 0.00 34.50 32.62 2kup s PRO 134 CO 0.07 -2.50 -0.01 -1.14 0.04 0.00 0.00 177.00 173.47 2kup s GLN 135 N -5.34 0.18 0.24 4.56 0.74 -1.26 -5.15 119.66 113.64 2kup s GLN 135 Ca 0.66 0.01 -0.30 0.00 0.05 0.00 0.00 55.36 55.78 2kup s GLN 135 Cb -0.13 -0.28 -0.09 0.00 1.10 0.00 0.00 33.01 33.61 2kup s GLN 135 CO 0.54 -0.04 1.33 -1.25 -0.55 0.00 0.00 175.29 175.32 2kup s PRO 136 N 0.45 4.37 0.93 1.67 0.04 -1.26 -5.03 135.00 136.17 2kup s PRO 136 Ca -0.04 2.13 -0.15 0.00 0.04 0.00 0.00 61.00 62.98 2kup s PRO 136 Cb -0.07 -3.15 0.17 0.00 0.04 0.00 0.00 34.50 31.49 2kup s PRO 136 CO -0.01 -0.25 1.24 -1.25 0.04 0.00 0.00 177.00 176.77 2kup s PRO 137 N -0.60 0.91 0.16 0.56 0.04 -1.26 -5.12 135.00 129.70 2kup s PRO 137 Ca 0.55 -0.15 0.08 0.00 0.04 0.00 0.00 61.00 61.52 2kup s PRO 137 Cb -0.38 -1.85 -0.04 0.00 0.04 0.00 0.00 34.50 32.26 2kup s PRO 137 CO 0.43 -2.27 -0.17 1.21 0.04 0.00 0.00 177.00 176.23 2kup s ASN 138 N -4.61 2.60 0.21 6.66 2.47 -1.26 -5.17 114.94 115.84 2kup s ASN 138 Ca 0.69 -0.87 -0.12 0.00 0.42 0.00 0.00 52.86 52.98 2kup s ASN 138 Cb -0.08 -0.15 -0.00 0.00 -1.45 0.00 0.00 41.25 39.57 2kup s ASN 138 CO 0.52 -0.06 0.41 0.00 -3.72 0.00 0.00 177.10 174.25 2kup s ALA 139 N -2.16 -0.19 -0.13 1.71 0.00 -1.26 -5.18 121.76 114.54 2kup s ALA 139 Ca 0.16 -0.83 -0.07 0.00 0.00 0.00 0.00 51.96 51.22 2kup s ALA 139 Cb -0.05 1.00 0.05 0.00 0.00 0.00 0.00 23.12 24.12 2kup s ALA 139 CO 0.06 -0.77 0.31 -1.17 0.00 0.00 0.00 175.76 174.19 2kup s LEU 140 N -2.99 0.24 0.54 0.00 0.20 -1.26 -5.17 118.68 110.24 2kup s LEU 140 Ca 0.20 0.66 0.03 0.00 0.69 0.00 0.00 54.13 55.71 2kup s LEU 140 Cb 0.01 0.97 0.02 0.00 -0.43 0.00 0.00 46.19 46.76 2kup s LEU 140 CO 0.05 -0.17 0.20 -0.83 -0.29 0.00 0.00 176.35 175.30 2kup s GLY 141 N 1.28 2.77 0.06 7.98 0.00 -1.26 -5.18 107.32 112.97 2kup s GLY 141 Ca -0.09 -0.60 -0.20 0.00 0.00 0.00 0.00 44.72 43.83 2kup s GLY 141 CO -0.10 -2.09 0.48 -0.47 0.00 0.00 0.00 173.10 170.92 2kup s TYR 142 N -2.86 -0.36 0.20 1.90 5.04 -1.26 -5.19 117.35 114.83 2kup s TYR 142 Ca 0.16 0.33 -0.01 0.00 -2.44 0.00 0.00 57.07 55.11 2kup s TYR 142 Cb -0.01 0.31 -0.04 0.00 0.35 0.00 0.00 41.96 42.57 2kup s TYR 142 CO 0.10 -0.64 0.14 0.95 -1.34 0.00 0.00 175.55 174.76 2kup s THR 143 N -2.66 0.00 -0.04 4.34 -4.23 -1.26 -5.19 115.64 106.60 2kup s THR 143 Ca -0.04 -1.99 -0.21 0.00 -1.18 0.00 0.00 61.69 58.27 2kup s THR 143 Cb -0.00 -2.50 0.04 0.00 1.34 0.00 0.00 72.50 71.38 2kup s THR 143 CO -0.04 0.00 0.46 0.54 -0.54 0.00 0.00 174.62 175.04 2kup s VAL 144 N -4.14 0.03 0.03 2.29 0.11 -1.26 -5.19 120.40 112.27 2kup s VAL 144 Ca 0.39 -0.27 -0.04 0.00 -2.93 0.00 0.00 61.98 59.13 2kup s VAL 144 Cb 0.07 -0.76 -0.01 0.00 -1.53 0.00 0.00 36.38 34.15 2kup s VAL 144 CO 0.12 -0.15 0.05 -0.44 -3.33 0.00 0.00 175.10 171.36 2kup s SER 145 N -1.15 0.21 0.00 3.54 0.01 -1.26 -5.40 113.70 109.65 2kup s SER 145 Ca -0.12 -0.53 0.27 0.00 1.31 0.00 0.00 55.95 56.88 2kup s SER 145 Cb -0.03 0.19 1.60 0.00 0.21 0.00 0.00 66.02 67.99 2kup s SER 145 CO 0.06 -0.44 1.95 -1.54 0.41 0.00 0.00 173.24 173.68