#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kup n SER 2 N 0.00 -0.30 -3.69 1.61 2.88 -1.26 -5.19 113.62 107.68 2kup n SER 2 Ca 0.00 -1.17 -0.10 0.00 -1.33 0.00 0.00 58.87 56.26 2kup n SER 2 Cb 0.00 0.48 -0.10 0.00 -0.75 0.00 0.00 64.21 63.85 2kup n SER 2 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2kup s SER 3 N -1.36 -0.60 0.00 -3.46 0.15 -1.26 -5.18 113.70 102.00 2kup s SER 3 Ca 0.03 1.03 0.00 0.00 0.70 0.00 0.00 55.95 57.71 2kup s SER 3 Cb -0.01 0.94 0.00 0.00 -1.71 0.00 0.00 66.02 65.24 2kup s SER 3 CO 0.01 -0.20 0.00 0.61 1.20 0.00 0.00 173.24 174.87 2kup n GLY 4 N 3.95 2.47 3.22 9.45 0.00 -1.26 -5.18 105.19 117.84 2kup n GLY 4 Ca -0.20 -1.88 -0.09 0.00 0.00 0.00 0.00 46.02 43.84 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 -0.64 0.11 0.37 1.61 0.01 -1.26 -5.19 113.70 108.71 2kup s SER 5 Ca 0.00 -0.69 -0.13 0.00 1.31 0.00 0.00 55.95 56.44 2kup s SER 5 Cb 0.00 0.35 0.05 0.00 0.21 0.00 0.00 66.02 66.63 2kup s SER 5 CO 0.00 -0.75 0.72 -0.24 0.41 0.00 0.00 173.24 173.38 2kup n SER 6 N -0.08 -2.09 0.00 2.44 2.88 -1.26 -5.17 113.62 110.34 2kup n SER 6 Ca -0.14 -2.56 0.00 0.00 -1.33 0.00 0.00 58.87 54.84 2kup n SER 6 Cb 0.62 3.51 0.00 0.00 -0.75 0.00 0.00 64.21 67.60 2kup n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kup n GLY 7 N -0.52 1.85 3.82 0.46 0.00 -1.26 -5.07 105.19 104.47 2kup n GLY 7 Ca -0.07 -1.93 -0.33 0.00 0.00 0.00 0.00 46.02 43.70 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 -0.08 3.60 -0.04 0.99 1.02 -1.26 -5.09 118.68 117.81 2kup s LEU 8 Ca 0.00 1.71 0.01 0.00 0.02 0.00 0.00 54.13 55.86 2kup s LEU 8 Cb 0.00 -4.52 0.02 0.00 0.02 0.00 0.00 46.19 41.71 2kup s LEU 8 CO 0.00 -0.84 -0.02 0.20 0.02 0.00 0.00 176.35 175.71 2kup s ASN 9 N -2.84 0.65 -0.41 2.29 0.01 -1.26 -5.11 114.94 108.27 2kup s ASN 9 Ca 0.62 -0.07 0.07 0.00 -0.71 0.00 0.00 52.86 52.76 2kup s ASN 9 Cb -0.13 -0.32 0.18 0.00 0.41 0.00 0.00 41.25 41.39 2kup s ASN 9 CO 0.32 -0.08 0.67 -0.60 -1.51 0.00 0.00 177.10 175.90 2kup s ARG 10 N 0.98 0.80 0.15 -0.60 6.06 -1.26 -5.16 118.95 119.93 2kup s ARG 10 Ca -0.10 -0.32 -0.16 0.00 -2.50 0.00 0.00 55.73 52.65 2kup s ARG 10 Cb -0.14 0.08 0.03 0.00 0.06 0.00 0.00 34.95 34.98 2kup s ARG 10 CO -0.01 -1.13 0.43 -0.51 -2.50 0.00 0.00 175.30 171.58 2kup s ASP 11 N 1.76 -0.22 0.73 -2.12 1.01 -1.26 -5.17 116.67 111.40 2kup s ASP 11 Ca 0.17 -0.43 -0.15 0.00 0.71 0.00 0.00 52.55 52.86 2kup s ASP 11 Cb -0.03 0.51 0.04 0.00 1.01 0.00 0.00 42.92 44.45 2kup s ASP 11 CO -0.07 -0.93 1.20 -0.44 0.21 0.00 0.00 175.17 175.13 2kup s SER 12 N -2.84 4.25 -0.10 0.27 0.01 -1.26 -4.91 113.70 109.12 2kup s SER 12 Ca 0.07 2.31 -0.37 0.00 1.31 0.00 0.00 55.95 59.27 2kup s SER 12 Cb 0.01 -2.58 -0.14 0.00 0.21 0.00 0.00 66.02 63.52 2kup s SER 12 CO -0.08 -2.23 1.72 0.55 0.41 0.00 0.00 173.24 173.62 2kup n VAL 13 N -2.74 0.33 -2.29 3.43 3.14 -1.26 -4.94 118.33 114.01 2kup n VAL 13 Ca 0.13 -0.06 -0.32 0.00 -2.96 0.00 0.00 64.34 61.13 2kup n VAL 13 Cb 0.50 -1.47 -0.02 0.00 -1.06 0.00 0.00 33.84 31.79 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 3.00 3.84 0.00 1.45 0.04 -1.26 -4.95 135.00 137.12 2kup s PRO 14 Ca 0.92 0.95 0.08 0.00 0.04 0.00 0.00 61.00 62.98 2kup s PRO 14 Cb -0.85 -2.12 0.41 0.00 0.04 0.00 0.00 34.50 31.98 2kup s PRO 14 CO 0.54 -0.37 1.09 -0.25 0.04 0.00 0.00 177.00 178.05 2kup n ASP 15 N -1.79 0.00 -0.22 6.66 8.00 -1.26 -2.33 116.55 125.61 2kup n ASP 15 Ca 0.07 0.10 0.02 0.00 0.71 0.00 0.00 54.79 55.69 2kup n ASP 15 Cb 0.54 -0.24 0.06 0.00 -0.02 0.00 0.00 41.12 41.46 2kup n ASP 15 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 2kup n ASN 16 N -1.24 2.34 -4.69 -2.24 0.23 -1.26 -4.77 115.26 103.63 2kup n ASN 16 Ca 0.04 -2.08 -0.44 0.00 -0.53 0.00 0.00 54.58 51.57 2kup n ASN 16 Cb 0.06 -0.10 -0.02 0.00 -2.08 0.00 0.00 39.78 37.63 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 -0.25 2.31 0.41 -2.53 -0.00 -0.98 -4.90 115.22 109.27 2kup n HIS 17 Ca 0.05 0.45 0.07 0.00 0.46 0.00 0.00 57.72 58.75 2kup n HIS 17 Cb 0.34 -2.46 0.31 0.00 -0.12 0.00 0.00 29.99 28.06 2kup n HIS 17 CO 0.00 0.00 0.00 -0.35 0.46 0.00 0.00 176.34 176.45 2kup n PRO 18 N 1.53 0.04 0.00 1.57 -0.04 -1.26 -3.89 135.00 132.95 2kup n PRO 18 Ca 0.09 0.33 0.00 0.00 -0.04 0.00 0.00 63.50 63.87 2kup n PRO 18 Cb 0.34 -1.59 0.00 0.00 -0.04 0.00 0.00 33.50 32.21 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 -1.66 0.00 -3.63 0.52 -2.24 -1.26 -4.99 114.28 101.01 2kup n THR 19 Ca 0.03 0.00 -0.39 0.00 -2.27 0.00 0.00 64.05 61.42 2kup n THR 19 Cb 0.16 0.03 -0.09 0.00 -2.10 0.00 0.00 70.33 68.33 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 -0.90 2.42 -0.20 -0.78 3.01 -1.25 -2.33 119.74 119.71 2kup s LYS 20 Ca 0.00 -1.97 -0.13 0.00 -1.01 0.00 0.00 55.97 52.86 2kup s LYS 20 Cb 0.00 -3.82 -0.04 0.00 -1.01 0.00 0.00 37.83 32.95 2kup s LYS 20 CO 0.00 -1.16 0.28 -0.06 0.51 0.00 0.00 175.35 174.92 2kup s PHE 21 N 0.96 3.38 0.12 3.18 0.40 -0.08 -4.34 117.98 121.60 2kup s PHE 21 Ca 0.09 0.47 -0.28 0.00 -0.60 0.00 0.00 56.93 56.61 2kup s PHE 21 Cb -0.23 -2.37 -0.06 0.00 0.51 0.00 0.00 43.02 40.86 2kup s PHE 21 CO -0.03 0.10 0.89 0.15 0.70 0.00 0.00 175.22 177.03 2kup s LYS 22 N 0.95 4.66 0.19 0.44 1.02 -1.26 -0.44 119.74 125.30 2kup s LYS 22 Ca 0.14 1.34 -0.02 0.00 0.02 0.00 0.00 55.97 57.44 2kup s LYS 22 Cb -0.14 -3.35 -0.04 0.00 -0.52 0.00 0.00 37.83 33.79 2kup s LYS 22 CO 0.05 0.32 0.15 0.14 -0.92 0.00 0.00 175.35 175.09 2kup s VAL 23 N -0.32 0.02 -0.06 3.17 -7.23 0.12 -4.75 120.40 111.34 2kup s VAL 23 Ca 0.43 -1.91 -0.02 0.00 -1.81 0.00 0.00 61.98 58.66 2kup s VAL 23 Cb -0.23 -2.37 0.04 0.00 0.56 0.00 0.00 36.38 34.38 2kup s VAL 23 CO 0.28 -0.10 0.11 -0.89 -0.31 0.00 0.00 175.10 174.19 2kup s THR 24 N -4.12 -0.16 0.17 5.32 2.01 -0.82 -0.91 115.64 117.13 2kup s THR 24 Ca 0.34 0.35 -0.31 0.00 0.31 0.00 0.00 61.69 62.38 2kup s THR 24 Cb 0.06 -0.21 -0.10 0.00 0.01 0.00 0.00 72.50 72.26 2kup s THR 24 CO 0.09 0.15 1.53 0.21 -0.69 0.00 0.00 174.62 175.91 2kup s ASN 25 N 2.02 6.62 0.16 3.53 2.47 0.01 -0.72 114.94 129.02 2kup s ASN 25 Ca 0.01 2.60 0.05 0.00 0.42 0.00 0.00 52.86 55.94 2kup s ASN 25 Cb -0.12 -2.60 -0.04 0.00 -1.45 0.00 0.00 41.25 37.04 2kup s ASN 25 CO -0.04 -0.79 -0.11 0.68 -3.72 0.00 0.00 177.10 173.11 2kup s VAL 26 N 0.98 1.32 0.08 -5.21 -7.23 -0.47 -2.01 120.40 107.85 2kup s VAL 26 Ca 0.68 -2.06 -0.00 0.00 -1.81 0.00 0.00 61.98 58.78 2kup s VAL 26 Cb -0.43 -1.86 0.02 0.00 0.56 0.00 0.00 36.38 34.67 2kup s VAL 26 CO 0.33 -0.68 0.11 -0.90 -0.31 0.00 0.00 175.10 173.65 2kup n ASP 27 N -0.17 0.12 0.31 4.85 5.75 -1.08 -4.53 116.55 121.80 2kup n ASP 27 Ca -0.10 -1.11 0.19 0.00 -0.01 0.00 0.00 54.79 53.76 2kup n ASP 27 Cb 0.60 -0.08 1.04 0.00 -1.03 0.00 0.00 41.12 41.65 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 -0.09 0.00 -0.01 -1.12 3.32 -2.00 -2.17 116.42 114.35 2kup h ASP 28 Ca -0.04 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.01 2kup h ASP 28 Cb 0.13 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.68 2kup h ASP 28 CO 0.04 0.00 -0.37 -0.62 -1.72 0.00 0.00 179.24 176.56 2kup n GLU 29 N -3.32 1.54 -0.82 3.56 1.02 -1.26 -4.99 120.64 116.36 2kup n GLU 29 Ca -0.02 -0.88 0.00 0.00 -0.02 0.00 0.00 57.16 56.24 2kup n GLU 29 Cb 0.16 -1.34 0.00 0.00 -0.02 0.00 0.00 31.44 30.24 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 1.23 0.52 3.77 0.62 0.00 -0.81 -5.06 105.19 105.45 2kup n GLY 30 Ca 0.08 -0.66 -0.38 0.00 0.00 0.00 0.00 46.02 45.05 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 2.99 -0.25 1.61 -7.23 -1.26 -4.75 120.40 109.52 2kup s VAL 31 Ca 0.00 0.81 -0.19 0.00 -1.81 0.00 0.00 61.98 60.79 2kup s VAL 31 Cb 0.00 -3.44 -0.03 0.00 0.56 0.00 0.00 36.38 33.47 2kup s VAL 31 CO 0.00 0.05 0.55 -1.61 -0.31 0.00 0.00 175.10 173.78 2kup s GLU 32 N -2.46 4.11 -0.14 4.82 2.02 -1.26 -2.63 118.70 123.17 2kup s GLU 32 Ca 0.60 0.41 -0.09 0.00 0.02 0.00 0.00 54.97 55.91 2kup s GLU 32 Cb -0.32 -3.63 -0.06 0.00 0.10 0.00 0.00 34.13 30.22 2kup s GLU 32 CO 0.39 -0.33 -0.22 1.28 0.02 0.00 0.00 175.26 176.41 2kup n LEU 33 N 5.43 1.33 -3.72 1.80 4.77 -0.85 -5.04 117.00 120.71 2kup n LEU 33 Ca -0.03 0.22 -0.12 0.00 -0.03 0.00 0.00 56.01 56.05 2kup n LEU 33 Cb 0.50 -0.52 -0.12 0.00 -2.33 0.00 0.00 43.42 40.95 2kup n LEU 33 CO 0.41 0.08 -0.02 -0.83 -1.33 0.00 0.00 177.39 175.70 2kup s GLY 34 N -5.05 -0.24 0.39 -0.72 0.00 -1.23 -5.04 107.32 95.43 2kup s GLY 34 Ca -0.21 1.21 -0.10 0.00 0.00 0.00 0.00 44.72 45.61 2kup s GLY 34 CO 0.28 1.34 0.75 -0.56 0.00 0.00 0.00 173.10 174.91 2kup s SER 35 N 1.10 6.52 0.28 1.64 0.01 -1.26 -0.81 113.70 121.18 2kup s SER 35 Ca -0.08 1.09 -0.16 0.00 1.31 0.00 0.00 55.95 58.11 2kup s SER 35 Cb -0.08 -2.31 0.01 0.00 0.21 0.00 0.00 66.02 63.86 2kup s SER 35 CO -0.08 -0.37 0.62 -0.83 0.41 0.00 0.00 173.24 172.98 2kup s GLY 36 N -3.14 0.29 -0.19 3.44 0.00 -0.09 -4.52 107.32 103.11 2kup s GLY 36 Ca 0.51 -0.64 -0.01 0.00 0.00 0.00 0.00 44.72 44.57 2kup s GLY 36 CO 0.31 -0.37 -0.12 0.14 0.00 0.00 0.00 173.10 173.06 2kup s VAL 37 N -3.75 2.78 -0.32 1.40 1.01 0.40 -0.71 120.40 121.21 2kup s VAL 37 Ca 0.17 -0.70 -0.17 0.00 0.00 0.00 0.00 61.98 61.28 2kup s VAL 37 Cb -0.04 -2.22 -0.01 0.00 0.00 0.00 0.00 36.38 34.11 2kup s VAL 37 CO 0.09 0.48 0.47 -0.32 0.00 0.00 0.00 175.10 175.82 2kup s MET 38 N 1.29 3.74 -0.17 2.72 1.75 0.41 -1.20 119.30 127.86 2kup s MET 38 Ca 0.04 -0.09 -0.04 0.00 -1.25 0.00 0.00 55.69 54.35 2kup s MET 38 Cb -0.14 -3.76 -0.03 0.00 2.84 0.00 0.00 34.83 33.75 2kup s MET 38 CO -0.06 -0.52 -0.03 -2.00 -0.65 0.00 0.00 175.02 171.75 2kup s GLU 39 N 2.28 3.64 -0.12 4.11 2.12 0.28 -0.91 118.70 130.11 2kup s GLU 39 Ca 0.17 -0.53 -0.05 0.00 0.36 0.00 0.00 54.97 54.93 2kup s GLU 39 Cb -0.16 -2.94 -0.04 0.00 0.26 0.00 0.00 34.13 31.25 2kup s GLU 39 CO 0.12 0.18 0.06 -0.51 -0.54 0.00 0.00 175.26 174.57 2kup s LEU 40 N 0.53 3.88 0.29 2.70 1.02 -0.98 -0.94 118.68 125.18 2kup s LEU 40 Ca -0.03 0.22 0.03 0.00 0.02 0.00 0.00 54.13 54.37 2kup s LEU 40 Cb -0.14 -1.93 -0.04 0.00 0.02 0.00 0.00 46.19 44.10 2kup s LEU 40 CO 0.03 0.33 0.14 0.42 0.02 0.00 0.00 176.35 177.29 2kup s THR 41 N -0.60 0.39 -1.97 5.49 -4.23 -1.09 -4.89 115.64 108.72 2kup s THR 41 Ca 0.11 -2.00 0.19 0.00 -1.18 0.00 0.00 61.69 58.81 2kup s THR 41 Cb -0.12 -2.54 0.55 0.00 1.34 0.00 0.00 72.50 71.73 2kup s THR 41 CO 0.02 0.00 1.56 0.00 -0.54 0.00 0.00 174.62 175.66 2kup n GLN 42 N -0.55 0.59 -0.03 3.99 3.00 -1.26 -3.90 117.38 119.23 2kup n GLN 42 Ca 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 57.00 56.96 2kup n GLN 42 Cb 0.65 -1.50 -0.03 0.00 0.00 0.00 0.00 30.24 29.36 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 -1.01 3.33 -3.62 1.08 7.64 -1.26 -4.68 113.62 115.09 2kup n SER 43 Ca 0.14 -0.03 -0.02 0.00 1.01 0.00 0.00 58.87 59.98 2kup n SER 43 Cb 0.07 -0.10 -0.01 0.00 -1.01 0.00 0.00 64.21 63.16 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 -2.12 0.57 0.09 1.43 -1.05 -1.25 -4.39 118.70 111.97 2kup s GLU 44 Ca -0.08 -0.28 -0.22 0.00 -0.15 0.00 0.00 54.97 54.23 2kup s GLU 44 Cb 0.02 0.21 -0.07 0.00 -0.44 0.00 0.00 34.13 33.86 2kup s GLU 44 CO 0.14 -0.26 0.67 -0.51 0.95 0.00 0.00 175.26 176.25 2kup s LEU 45 N -2.70 4.52 -0.03 1.83 1.43 -0.54 -2.69 118.68 120.49 2kup s LEU 45 Ca 0.11 1.41 0.01 0.00 -1.03 0.00 0.00 54.13 54.63 2kup s LEU 45 Cb 0.01 -3.09 0.02 0.00 0.03 0.00 0.00 46.19 43.17 2kup s LEU 45 CO -0.04 0.19 -0.05 -0.69 0.23 0.00 0.00 176.35 176.00 2kup s VAL 46 N -0.82 0.50 -0.17 -1.59 1.01 -0.11 -1.34 120.40 117.87 2kup s VAL 46 Ca 0.33 -0.14 -0.06 0.00 0.00 0.00 0.00 61.98 62.11 2kup s VAL 46 Cb -0.21 -0.51 -0.04 0.00 0.00 0.00 0.00 36.38 35.62 2kup s VAL 46 CO 0.22 0.20 0.04 -0.76 0.00 0.00 0.00 175.10 174.80 2kup s LEU 47 N 0.70 3.72 -0.18 3.92 1.43 0.24 -0.55 118.68 127.95 2kup s LEU 47 Ca -0.09 0.06 -0.04 0.00 -1.03 0.00 0.00 54.13 53.02 2kup s LEU 47 Cb -0.12 -1.93 -0.02 0.00 0.03 0.00 0.00 46.19 44.15 2kup s LEU 47 CO 0.00 0.19 -0.02 -1.00 0.23 0.00 0.00 176.35 175.75 2kup s HIS 48 N 0.27 3.02 0.23 0.29 3.76 -0.34 -1.52 115.29 121.01 2kup s HIS 48 Ca 0.02 -0.42 -0.21 0.00 -0.15 0.00 0.00 55.06 54.31 2kup s HIS 48 Cb -0.13 -2.02 0.03 0.00 1.11 0.00 0.00 32.58 31.58 2kup s HIS 48 CO 0.01 -0.16 0.66 -0.48 -0.85 0.00 0.00 174.74 173.91 2kup s LEU 49 N 0.73 -0.30 -0.01 0.89 2.34 -1.26 -0.45 118.68 120.61 2kup s LEU 49 Ca -0.01 -0.42 0.13 0.00 0.06 0.00 0.00 54.13 53.88 2kup s LEU 49 Cb -0.14 2.60 -0.17 0.00 -0.56 0.00 0.00 46.19 47.92 2kup s LEU 49 CO 0.02 -1.20 0.41 0.00 -1.06 0.00 0.00 176.35 174.53 2kup n HIS 50 N -0.42 0.00 1.63 3.48 1.44 -1.26 -4.52 115.22 115.56 2kup n HIS 50 Ca -0.08 0.00 0.15 0.00 -2.01 0.00 0.00 57.72 55.78 2kup n HIS 50 Cb 0.61 -0.14 0.79 0.00 0.12 0.00 0.00 29.99 31.37 2kup n HIS 50 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 2kup n ARG 51 N -1.60 0.73 -3.85 -1.40 5.12 -1.26 -4.92 116.66 109.48 2kup n ARG 51 Ca 0.00 -0.09 -0.05 0.00 -1.93 0.00 0.00 57.85 55.79 2kup n ARG 51 Cb 0.26 -1.50 0.01 0.00 -1.16 0.00 0.00 32.46 30.08 2kup n ARG 51 CO 0.00 0.00 0.00 0.50 -1.93 0.00 0.00 177.63 176.20 2kup s ARG 52 N -2.33 1.52 0.79 5.56 6.06 -1.26 -5.17 118.95 124.12 2kup s ARG 52 Ca 0.36 -0.96 -0.11 0.00 -2.50 0.00 0.00 55.73 52.52 2kup s ARG 52 Cb 0.21 0.44 0.07 0.00 0.06 0.00 0.00 34.95 35.72 2kup s ARG 52 CO 0.43 -0.71 1.09 -1.83 -2.50 0.00 0.00 175.30 171.78 2kup s GLU 53 N -2.40 2.13 0.43 5.12 -1.05 -1.26 -4.71 118.70 116.95 2kup s GLU 53 Ca 0.19 1.12 -0.26 0.00 -0.15 0.00 0.00 54.97 55.86 2kup s GLU 53 Cb -0.03 -1.89 -0.09 0.00 -0.44 0.00 0.00 34.13 31.69 2kup s GLU 53 CO 0.06 -1.72 1.42 0.00 0.95 0.00 0.00 175.26 175.98 2kup s ALA 54 N -2.91 3.31 -0.12 -0.84 0.00 -1.26 -4.83 121.76 115.11 2kup s ALA 54 Ca 0.61 1.46 0.02 0.00 0.00 0.00 0.00 51.96 54.06 2kup s ALA 54 Cb -0.17 -3.58 0.01 0.00 0.00 0.00 0.00 23.12 19.38 2kup s ALA 54 CO 0.56 -1.12 -0.19 0.08 0.00 0.00 0.00 175.76 175.09 2kup s VAL 55 N -1.19 1.79 0.02 0.00 1.01 -0.57 -4.98 120.40 116.47 2kup s VAL 55 Ca 0.59 -0.82 0.06 0.00 0.00 0.00 0.00 61.98 61.81 2kup s VAL 55 Cb -0.44 -1.60 -0.03 0.00 0.00 0.00 0.00 36.38 34.31 2kup s VAL 55 CO 0.57 0.50 -0.17 -0.13 0.00 0.00 0.00 175.10 175.86 2kup s ARG 56 N 0.85 2.18 -0.08 2.72 0.52 -1.26 -0.59 118.95 123.27 2kup s ARG 56 Ca -0.08 -0.91 -0.03 0.00 -0.52 0.00 0.00 55.73 54.19 2kup s ARG 56 Cb -0.15 -2.23 0.04 0.00 0.52 0.00 0.00 34.95 33.13 2kup s ARG 56 CO -0.01 0.56 0.05 -1.58 0.02 0.00 0.00 175.30 174.35 2kup s TRP 57 N -0.87 0.28 0.44 -0.53 0.51 -0.45 -4.37 118.94 113.94 2kup s TRP 57 Ca 0.14 -0.02 -0.24 0.00 -2.12 0.00 0.00 56.10 53.85 2kup s TRP 57 Cb -0.10 -0.63 -0.08 0.00 -0.81 0.00 0.00 33.47 31.85 2kup s TRP 57 CO 0.04 -0.31 1.24 -1.25 -0.51 0.00 0.00 176.95 176.16 2kup s PRO 58 N 2.10 3.82 0.55 4.98 0.04 -1.26 -1.47 135.00 143.75 2kup s PRO 58 Ca 0.04 1.99 0.23 0.00 0.04 0.00 0.00 61.00 63.30 2kup s PRO 58 Cb -0.13 -2.57 1.53 0.00 0.04 0.00 0.00 34.50 33.37 2kup s PRO 58 CO -0.05 -0.56 2.18 1.88 0.04 0.00 0.00 177.00 180.49 2kup h TYR 59 N 2.33 0.00 -0.65 0.56 0.05 -1.95 -1.99 116.97 115.32 2kup h TYR 59 Ca -0.49 0.00 0.02 0.00 0.05 0.00 0.00 58.73 58.31 2kup h TYR 59 Cb 1.25 0.00 -0.04 0.00 1.01 0.00 0.00 36.73 38.95 2kup h TYR 59 CO 0.53 0.03 0.41 1.25 -1.05 0.00 0.00 178.16 179.32 2kup h LEU 60 N 0.00 0.68 0.00 3.88 6.46 -1.94 -2.78 115.31 121.62 2kup h LEU 60 Ca -0.00 -0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.76 2kup h LEU 60 Cb 0.05 -0.15 0.00 0.00 -0.73 0.00 0.00 40.66 39.83 2kup h LEU 60 CO 0.00 0.48 0.00 0.00 -0.62 0.00 0.00 178.44 178.30 2kup s LEU 62 N -1.84 4.10 0.17 0.00 1.43 -1.05 -0.92 118.68 120.56 2kup s LEU 62 Ca 0.38 0.63 -0.03 0.00 -1.03 0.00 0.00 54.13 54.08 2kup s LEU 62 Cb 0.17 -3.03 0.04 0.00 0.03 0.00 0.00 46.19 43.40 2kup s LEU 62 CO 0.29 -0.59 1.42 0.03 0.23 0.00 0.00 176.35 177.74 2kup h ARG 63 N 8.12 0.46 -2.39 1.70 3.08 -1.50 -3.48 114.38 120.37 2kup h ARG 63 Ca -0.25 -0.37 0.11 0.00 0.07 0.00 0.00 59.98 59.55 2kup h ARG 63 Cb 1.10 0.08 -0.13 0.00 0.08 0.00 0.00 29.97 31.10 2kup h ARG 63 CO 0.87 1.00 0.46 -0.98 -1.07 0.00 0.00 179.97 180.25 2kup s ARG 64 N -3.65 0.98 -0.24 0.04 1.70 -1.26 -5.02 118.95 111.50 2kup s ARG 64 Ca -0.06 -0.43 -0.02 0.00 -0.47 0.00 0.00 55.73 54.75 2kup s ARG 64 Cb 0.10 0.41 0.13 0.00 -0.57 0.00 0.00 34.95 35.02 2kup s ARG 64 CO 0.85 -0.44 0.34 1.52 -1.08 0.00 0.00 175.30 176.49 2kup s TYR 65 N -3.25 -0.69 0.30 5.89 1.13 -1.26 -3.21 117.35 116.26 2kup s TYR 65 Ca 0.07 0.56 0.10 0.00 -1.41 0.00 0.00 57.07 56.38 2kup s TYR 65 Cb -0.01 -0.12 -0.05 0.00 -1.10 0.00 0.00 41.96 40.68 2kup s TYR 65 CO -0.06 -0.74 -0.03 0.20 -2.51 0.00 0.00 175.55 172.41 2kup s GLY 66 N 2.48 1.85 0.11 5.49 0.00 -0.17 -5.00 107.32 112.08 2kup s GLY 66 Ca 0.11 -1.81 -0.01 0.00 0.00 0.00 0.00 44.72 43.01 2kup s GLY 66 CO -0.18 -1.83 0.03 -2.52 0.00 0.00 0.00 173.10 168.60 2kup s TYR 67 N -2.43 0.79 0.00 1.90 1.13 -1.26 -2.22 117.35 115.26 2kup s TYR 67 Ca 0.33 -1.17 0.00 0.00 -1.41 0.00 0.00 57.07 54.82 2kup s TYR 67 Cb -0.04 -0.47 0.00 0.00 -1.10 0.00 0.00 41.96 40.35 2kup s TYR 67 CO 0.19 -0.45 0.00 -3.47 -2.51 0.00 0.00 175.55 169.31 2kup n ASP 68 N -0.05 0.00 0.27 -0.18 -0.08 -0.19 -4.98 116.55 111.34 2kup n ASP 68 Ca -0.08 -0.96 0.14 0.00 -1.51 0.00 0.00 54.79 52.38 2kup n ASP 68 Cb 0.63 0.00 0.76 0.00 2.34 0.00 0.00 41.12 44.85 2kup n ASP 68 CO 0.00 0.00 0.00 -1.28 0.12 0.00 0.00 177.20 176.04 2kup h SER 69 N 0.00 0.00 0.00 1.67 0.87 -1.97 -3.34 113.55 110.78 2kup h SER 69 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kup h SER 69 Cb 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.96 2kup h SER 69 CO 0.00 0.10 -0.10 -3.20 -0.53 0.00 0.00 176.83 173.11 2kup n ASN 70 N -3.58 0.00 -3.74 6.23 5.15 -1.26 -4.78 115.26 113.29 2kup n ASN 70 Ca -0.02 -1.19 -0.15 0.00 -0.60 0.00 0.00 54.58 52.63 2kup n ASN 70 Cb 0.23 -0.04 -0.15 0.00 -0.53 0.00 0.00 39.78 39.29 2kup n ASN 70 CO 0.00 0.00 0.00 -0.22 1.40 0.00 0.00 177.26 178.44 2kup s LEU 71 N 0.00 0.66 -0.00 1.20 1.98 -1.23 -1.22 118.68 120.06 2kup s LEU 71 Ca 0.00 0.24 0.08 0.00 -2.89 0.00 0.00 54.13 51.56 2kup s LEU 71 Cb 0.00 0.25 -0.02 0.00 0.66 0.00 0.00 46.19 47.08 2kup s LEU 71 CO 0.00 -0.16 -0.25 0.12 -1.89 0.00 0.00 176.35 174.17 2kup s PHE 72 N 1.34 2.23 0.09 5.38 5.36 -0.32 -1.02 117.98 131.04 2kup s PHE 72 Ca -0.07 -0.42 -0.17 0.00 -0.96 0.00 0.00 56.93 55.31 2kup s PHE 72 Cb -0.12 -1.41 0.04 0.00 -0.34 0.00 0.00 43.02 41.18 2kup s PHE 72 CO -0.05 -0.00 0.40 0.45 -1.46 0.00 0.00 175.22 174.56 2kup s SER 73 N -0.73 -0.25 0.02 6.13 0.15 -0.94 -0.44 113.70 117.64 2kup s SER 73 Ca 0.10 -0.18 -0.21 0.00 0.70 0.00 0.00 55.95 56.36 2kup s SER 73 Cb -0.10 0.45 0.04 0.00 -1.71 0.00 0.00 66.02 64.71 2kup s SER 73 CO -0.00 -0.77 0.47 0.72 1.20 0.00 0.00 173.24 174.86 2kup s PHE 74 N -3.23 -0.36 -0.13 3.44 -0.71 -1.12 -1.00 117.98 114.86 2kup s PHE 74 Ca -0.01 0.44 -0.03 0.00 -1.04 0.00 0.00 56.93 56.29 2kup s PHE 74 Cb 0.01 0.27 -0.03 0.00 -1.21 0.00 0.00 43.02 42.05 2kup s PHE 74 CO -0.08 -0.57 -0.02 -2.00 -1.34 0.00 0.00 175.22 171.21 2kup s GLU 75 N -2.09 3.47 -0.05 1.99 2.12 -1.20 -2.16 118.70 120.78 2kup s GLU 75 Ca -0.07 -0.48 -0.00 0.00 0.36 0.00 0.00 54.97 54.77 2kup s GLU 75 Cb -0.01 -2.89 -0.03 0.00 0.26 0.00 0.00 34.13 31.45 2kup s GLU 75 CO 0.01 0.39 -0.00 -1.12 -0.54 0.00 0.00 175.26 173.99 2kup s SER 76 N -0.02 5.16 0.71 -1.70 0.01 -0.45 -1.34 113.70 116.07 2kup s SER 76 Ca 0.02 0.08 -0.13 0.00 1.31 0.00 0.00 55.95 57.23 2kup s SER 76 Cb -0.13 -1.41 0.02 0.00 0.21 0.00 0.00 66.02 64.72 2kup s SER 76 CO 0.02 0.34 1.10 -0.83 0.41 0.00 0.00 173.24 174.29 2kup s GLY 77 N -1.13 1.95 0.35 3.44 0.00 -0.10 -3.30 107.32 108.54 2kup s GLY 77 Ca 0.16 0.43 0.26 0.00 0.00 0.00 0.00 44.72 45.56 2kup s GLY 77 CO 0.05 0.78 1.78 3.21 0.00 0.00 0.00 173.10 178.92 2kup h ARG 78 N -0.46 0.00 0.00 2.90 3.08 -1.92 -3.02 114.38 114.96 2kup h ARG 78 Ca -0.45 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.60 2kup h ARG 78 Cb 1.24 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.29 2kup h ARG 78 CO 0.53 0.00 -0.62 2.89 -1.07 0.00 0.00 179.97 181.70 2kup n ARG 79 N -2.42 0.05 -1.19 0.04 1.85 -1.26 -4.26 116.66 109.47 2kup n ARG 79 Ca 0.00 0.01 -0.23 0.00 -1.00 0.00 0.00 57.85 56.63 2kup n ARG 79 Cb 0.16 -1.52 0.17 0.00 -1.05 0.00 0.00 32.46 30.22 2kup n ARG 79 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 2kup h GLN 81 N 0.00 1.03 0.00 0.00 4.15 -1.91 -2.96 115.11 115.41 2kup h GLN 81 Ca -0.32 -0.06 -0.11 0.00 0.77 0.00 0.00 58.65 58.92 2kup h GLN 81 Cb 0.93 -0.23 -0.02 0.00 0.21 0.00 0.00 27.48 28.37 2kup h GLN 81 CO 0.22 0.68 -1.55 0.25 -1.93 0.00 0.00 178.83 176.50 2kup n THR 82 N -4.58 0.79 -3.51 2.39 -2.24 -1.26 -5.10 114.28 100.78 2kup n THR 82 Ca 0.17 -0.63 0.00 0.00 -2.27 0.00 0.00 64.05 61.32 2kup n THR 82 Cb 0.27 -0.43 0.00 0.00 -2.10 0.00 0.00 70.33 68.07 2kup n THR 82 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2kup n GLY 83 N 1.35 -1.64 3.71 3.38 0.00 -1.12 -4.91 105.19 105.95 2kup n GLY 83 Ca -0.09 -1.42 -0.42 0.00 0.00 0.00 0.00 46.02 44.10 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 4.24 0.00 1.61 0.74 -1.25 -4.56 119.66 120.44 2kup s GLN 84 Ca 0.00 2.25 0.00 0.00 0.05 0.00 0.00 55.36 57.66 2kup s GLN 84 Cb 0.00 -3.32 0.00 0.00 1.10 0.00 0.00 33.01 30.79 2kup s GLN 84 CO 0.00 -0.59 0.00 0.41 -0.55 0.00 0.00 175.29 174.56 2kup n GLY 85 N 3.74 1.96 3.62 2.59 0.00 -1.21 -5.01 105.19 110.88 2kup n GLY 85 Ca 0.14 -0.81 -0.34 0.00 0.00 0.00 0.00 46.02 45.00 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 4.60 -0.10 -0.61 1.01 -1.26 -1.34 121.20 121.51 2kup s ILE 86 Ca 0.00 -0.11 0.01 0.00 0.00 0.00 0.00 60.65 60.56 2kup s ILE 86 Cb 0.00 -3.05 0.02 0.00 0.01 0.00 0.00 42.46 39.44 2kup s ILE 86 CO 0.00 0.49 -0.12 -0.36 0.00 0.00 0.00 174.94 174.95 2kup s PHE 87 N 0.19 1.65 0.03 3.97 0.08 -0.92 -5.02 117.98 117.95 2kup s PHE 87 Ca 0.03 -0.74 0.07 0.00 0.12 0.00 0.00 56.93 56.41 2kup s PHE 87 Cb -0.13 -1.24 -0.02 0.00 -0.57 0.00 0.00 43.02 41.06 2kup s PHE 87 CO 0.01 -0.42 -0.21 0.00 -0.10 0.00 0.00 175.22 174.50 2kup s ALA 88 N 1.11 1.76 -0.04 5.36 0.00 -1.26 -2.79 121.76 125.89 2kup s ALA 88 Ca -0.06 -1.02 -0.01 0.00 0.00 0.00 0.00 51.96 50.88 2kup s ALA 88 Cb -0.14 -0.37 0.03 0.00 0.00 0.00 0.00 23.12 22.63 2kup s ALA 88 CO -0.02 0.41 0.03 -0.06 0.00 0.00 0.00 175.76 176.12 2kup s PHE 89 N -0.71 0.19 0.18 0.00 0.40 0.41 -1.37 117.98 117.09 2kup s PHE 89 Ca 0.08 0.12 -0.31 0.00 -0.60 0.00 0.00 56.93 56.21 2kup s PHE 89 Cb -0.09 -0.45 -0.10 0.00 0.51 0.00 0.00 43.02 42.89 2kup s PHE 89 CO 0.01 -0.17 1.53 0.15 0.70 0.00 0.00 175.22 177.44 2kup s LYS 90 N 1.66 4.23 -0.30 0.44 1.02 0.10 -1.17 119.74 125.71 2kup s LYS 90 Ca -0.01 2.34 -0.15 0.00 0.02 0.00 0.00 55.97 58.17 2kup s LYS 90 Cb -0.13 -3.14 0.16 0.00 -0.52 0.00 0.00 37.83 34.20 2kup s LYS 90 CO -0.03 -0.56 0.99 0.00 -0.92 0.00 0.00 175.35 174.83 2kup n SER 92 N 4.60 0.62 -1.24 0.00 2.88 -1.26 -2.61 113.62 116.61 2kup n SER 92 Ca -0.12 0.67 0.03 0.00 -1.33 0.00 0.00 58.87 58.12 2kup n SER 92 Cb 0.54 -0.79 0.27 0.00 -0.75 0.00 0.00 64.21 63.47 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 -2.20 2.99 -0.33 -1.46 1.74 -1.26 -4.71 116.66 111.43 2kup n ARG 93 Ca 0.02 -2.98 0.20 0.00 -0.77 0.00 0.00 57.85 54.32 2kup n ARG 93 Cb 0.20 -1.94 0.46 0.00 -1.02 0.00 0.00 32.46 30.15 2kup n ARG 93 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2kup h ALA 94 N 1.95 2.05 -0.43 7.54 0.00 -1.78 -1.00 119.26 127.59 2kup h ALA 94 Ca 0.10 0.08 -0.14 0.00 0.00 0.00 0.00 54.91 54.96 2kup h ALA 94 Cb 1.71 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.51 2kup h ALA 94 CO 0.38 -0.48 -0.27 1.49 0.00 0.00 0.00 179.25 180.37 2kup h GLU 95 N 0.48 0.94 -0.25 0.00 4.81 -1.84 -1.28 114.58 117.43 2kup h GLU 95 Ca 0.61 -0.44 -0.10 0.00 -0.13 0.00 0.00 59.36 59.31 2kup h GLU 95 Cb 1.38 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.73 2kup h GLU 95 CO -0.36 1.10 -0.25 0.93 -0.73 0.00 0.00 179.01 179.70 2kup h GLU 96 N 0.77 0.49 -0.04 1.92 5.08 -1.59 -0.47 114.58 120.74 2kup h GLU 96 Ca 0.09 -0.18 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 2kup h GLU 96 Cb 0.86 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 30.07 2kup h GLU 96 CO 0.08 0.70 0.02 0.82 -1.00 0.00 0.00 179.01 179.63 2kup h ILE 97 N 0.43 1.10 -0.68 3.13 2.04 -1.19 -1.99 117.51 120.36 2kup h ILE 97 Ca 0.06 -0.31 -0.01 0.00 1.00 0.00 0.00 64.86 65.60 2kup h ILE 97 Cb 0.67 1.24 -0.03 0.00 -0.74 0.00 0.00 36.82 37.96 2kup h ILE 97 CO 0.05 0.09 0.38 0.15 0.00 0.00 0.00 178.15 178.81 2kup h PHE 98 N -0.06 0.92 0.00 1.37 3.57 -0.94 0.32 116.94 122.11 2kup h PHE 98 Ca 0.01 -0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.39 2kup h PHE 98 Cb 0.12 -0.30 -0.02 0.00 2.79 0.00 0.00 35.95 38.55 2kup h PHE 98 CO -0.03 0.63 -0.52 -0.91 -2.23 0.00 0.00 178.31 175.25 2kup h ASN 99 N 0.95 0.00 0.34 0.41 2.35 -1.05 -3.30 115.58 115.28 2kup h ASN 99 Ca 0.24 0.00 -0.32 0.00 -0.55 0.00 0.00 56.30 55.67 2kup h ASN 99 Cb 0.01 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.37 2kup h ASN 99 CO -0.04 0.52 -1.70 0.25 -1.65 0.00 0.00 177.43 174.81 2kup h LEU 100 N 0.00 0.37 0.01 1.61 5.85 -0.69 -3.37 115.31 119.10 2kup h LEU 100 Ca -0.01 -0.62 0.03 0.00 0.84 0.00 0.00 57.88 58.13 2kup h LEU 100 Cb 0.96 -0.12 -0.05 0.00 0.37 0.00 0.00 40.66 41.81 2kup h LEU 100 CO 0.07 1.53 -0.35 -0.07 -0.34 0.00 0.00 178.44 179.28 2kup h LEU 101 N 0.06 -1.05 -2.61 2.25 3.38 -1.04 -1.29 115.31 115.02 2kup h LEU 101 Ca -0.31 0.13 0.01 0.00 0.09 0.00 0.00 57.88 57.80 2kup h LEU 101 Cb 2.03 0.42 -0.00 0.00 0.09 0.00 0.00 40.66 43.20 2kup h LEU 101 CO 0.13 -0.41 0.11 0.06 0.09 0.00 0.00 178.44 178.43 2kup h GLN 102 N -0.51 0.00 0.00 1.13 3.07 -1.76 0.94 115.11 117.99 2kup h GLN 102 Ca 0.06 0.00 -0.14 0.00 0.09 0.00 0.00 58.65 58.66 2kup h GLN 102 Cb 0.59 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.13 2kup h GLN 102 CO -0.28 0.00 -1.08 -0.44 0.09 0.00 0.00 178.83 177.12 2kup h ASP 103 N 0.00 0.00 0.15 0.06 3.32 -1.41 -3.30 116.42 115.24 2kup h ASP 103 Ca 0.01 0.00 -0.35 0.00 0.02 0.00 0.00 57.03 56.71 2kup h ASP 103 Cb 0.23 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 39.73 2kup h ASP 103 CO -0.00 0.53 -2.17 0.18 -1.72 0.00 0.00 179.24 176.06 2kup n LEU 104 N -3.00 1.23 0.29 1.55 4.77 -0.63 -3.95 117.00 117.26 2kup n LEU 104 Ca -0.05 0.11 0.19 0.00 -0.03 0.00 0.00 56.01 56.23 2kup n LEU 104 Cb 0.79 -0.12 0.88 0.00 -2.33 0.00 0.00 43.42 42.65 2kup n LEU 104 CO 0.42 0.61 1.06 0.24 -1.33 0.00 0.00 177.39 178.39 2kup h MET 105 N 0.01 0.00 -0.00 3.23 2.86 -1.03 -1.04 114.93 118.96 2kup h MET 105 Ca -0.47 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.17 2kup h MET 105 Cb 2.08 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.74 2kup h MET 105 CO 0.03 0.00 -0.50 0.00 1.06 0.00 0.00 176.91 177.50 2kup n GLN 106 N -3.01 0.33 0.00 1.72 10.64 -1.24 -4.46 117.38 121.35 2kup n GLN 106 Ca -0.01 -0.21 0.12 0.00 -1.83 0.00 0.00 57.00 55.07 2kup n GLN 106 Cb 0.20 -1.50 0.20 0.00 -0.86 0.00 0.00 30.24 28.29 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 -2.15 1.60 -0.74 0.00 4.22 -1.24 -4.95 114.94 111.68 2kup s ASN 108 Ca 0.28 0.73 -0.26 0.00 -2.14 0.00 0.00 52.86 51.47 2kup s ASN 108 Cb 0.20 -1.06 -0.02 0.00 1.28 0.00 0.00 41.25 41.65 2kup s ASN 108 CO 0.39 -3.72 1.79 -0.44 -2.04 0.00 0.00 177.10 173.09 2kup s SER 109 N -3.90 5.41 -0.11 3.54 0.01 -1.26 -4.83 113.70 112.56 2kup s SER 109 Ca 0.70 -0.18 -0.16 0.00 1.31 0.00 0.00 55.95 57.61 2kup s SER 109 Cb -0.11 -2.54 -0.26 0.00 0.21 0.00 0.00 66.02 63.31 2kup s SER 109 CO 0.56 -2.37 0.52 0.40 0.41 0.00 0.00 173.24 172.76 2kup h ILE 110 N 6.90 1.03 0.00 1.44 1.08 -1.92 -3.42 117.51 122.61 2kup h ILE 110 Ca -0.12 -2.38 0.00 0.00 -0.39 0.00 0.00 64.86 61.97 2kup h ILE 110 Cb 1.09 2.68 0.00 0.00 -3.07 0.00 0.00 36.82 37.53 2kup h ILE 110 CO 1.24 0.67 -0.23 0.59 -0.69 0.00 0.00 178.15 179.73 2kup n ASN 111 N -3.97 0.95 -4.51 1.72 3.02 -1.26 -4.98 115.26 106.23 2kup n ASN 111 Ca -0.25 -2.23 -0.43 0.00 -0.03 0.00 0.00 54.58 51.64 2kup n ASN 111 Cb 0.87 -0.23 -0.01 0.00 -0.61 0.00 0.00 39.78 39.80 2kup n ASN 111 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 2kup s VAL 112 N -1.03 4.58 -0.48 2.41 1.01 -1.26 -4.97 120.40 120.65 2kup s VAL 112 Ca 0.10 -1.99 -0.46 0.00 0.00 0.00 0.00 61.98 59.63 2kup s VAL 112 Cb 0.09 -4.98 -0.20 0.00 0.00 0.00 0.00 36.38 31.29 2kup s VAL 112 CO 0.01 -1.75 1.65 1.15 0.00 0.00 0.00 175.10 176.16 2kup n MET 113 N 6.99 0.08 -3.54 2.72 0.00 -1.26 -4.95 117.12 117.17 2kup n MET 113 Ca 0.37 0.03 -0.09 0.00 0.00 0.00 0.00 57.70 58.01 2kup n MET 113 Cb 0.46 -1.55 -0.03 0.00 0.00 0.00 0.00 33.22 32.10 2kup n MET 113 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 175.97 173.97 2kup s GLU 114 N 3.29 0.67 0.37 3.17 2.12 -1.26 -5.16 118.70 121.89 2kup s GLU 114 Ca 1.06 -0.10 -0.28 0.00 0.36 0.00 0.00 54.97 56.01 2kup s GLU 114 Cb -1.47 0.31 -0.11 0.00 0.26 0.00 0.00 34.13 33.12 2kup s GLU 114 CO 0.80 -0.26 1.50 -0.85 -0.54 0.00 0.00 175.26 175.90 2kup n GLU 115 N 0.17 2.69 -1.99 4.30 0.28 -1.26 -5.00 120.64 119.83 2kup n GLU 115 Ca -0.08 0.94 -0.32 0.00 -0.16 0.00 0.00 57.16 57.54 2kup n GLU 115 Cb 0.60 -2.68 0.01 0.00 1.43 0.00 0.00 31.44 30.80 2kup n GLU 115 CO 0.00 0.00 0.00 -1.25 -0.16 0.00 0.00 177.13 175.72 2kup s PRO 116 N -1.99 3.41 -0.12 3.44 0.04 -1.26 -5.08 135.00 133.44 2kup s PRO 116 Ca 0.54 1.02 -0.03 0.00 0.04 0.00 0.00 61.00 62.57 2kup s PRO 116 Cb -0.48 -2.05 0.05 0.00 0.04 0.00 0.00 34.50 32.06 2kup s PRO 116 CO 0.63 -0.72 0.06 0.08 0.04 0.00 0.00 177.00 177.08 2kup s VAL 117 N -2.74 0.09 -0.08 -0.36 1.01 -1.26 -5.13 120.40 111.92 2kup s VAL 117 Ca 0.60 -0.03 0.00 0.00 0.00 0.00 0.00 61.98 62.55 2kup s VAL 117 Cb -0.13 -0.53 0.02 0.00 0.00 0.00 0.00 36.38 35.73 2kup s VAL 117 CO 0.42 -0.06 -0.06 -0.63 0.00 0.00 0.00 175.10 174.77 2kup s ILE 118 N 2.07 0.82 -0.67 2.22 1.09 -1.26 -5.05 121.20 120.42 2kup s ILE 118 Ca 0.03 -0.20 0.25 0.00 -1.10 0.00 0.00 60.65 59.63 2kup s ILE 118 Cb -0.15 -0.85 0.22 0.00 -1.06 0.00 0.00 42.46 40.62 2kup s ILE 118 CO -0.07 0.32 1.62 0.16 -0.10 0.00 0.00 174.94 176.87 2kup h ILE 119 N 6.17 0.00 -1.39 2.92 3.07 -2.08 -3.44 117.51 122.76 2kup h ILE 119 Ca -0.29 -0.55 0.13 0.00 1.55 0.00 0.00 64.86 65.71 2kup h ILE 119 Cb 1.14 1.42 -0.22 0.00 -0.27 0.00 0.00 36.82 38.89 2kup h ILE 119 CO 0.40 0.00 0.06 -0.89 -1.05 0.00 0.00 178.15 176.66 2kup s THR 120 N -3.14 -0.72 0.51 0.16 2.01 -1.26 -5.18 115.64 108.02 2kup s THR 120 Ca 0.09 0.00 -0.07 0.00 0.31 0.00 0.00 61.69 62.01 2kup s THR 120 Cb 0.12 -1.00 -0.04 0.00 0.01 0.00 0.00 72.50 71.59 2kup s THR 120 CO 0.64 0.00 0.85 -0.13 -0.69 0.00 0.00 174.62 175.30 2kup s ARG 121 N 2.67 3.59 -0.03 4.92 0.52 -1.26 -5.12 118.95 124.23 2kup s ARG 121 Ca -0.03 0.39 -0.21 0.00 -0.52 0.00 0.00 55.73 55.36 2kup s ARG 121 Cb -0.09 -2.29 0.04 0.00 0.52 0.00 0.00 34.95 33.13 2kup s ARG 121 CO -0.18 -0.29 0.46 1.21 0.02 0.00 0.00 175.30 176.52 2kup s ASN 122 N -4.01 -0.39 0.42 0.23 2.47 -1.26 -5.17 114.94 107.24 2kup s ASN 122 Ca 0.50 0.36 -0.22 0.00 0.42 0.00 0.00 52.86 53.92 2kup s ASN 122 Cb -0.10 0.42 -0.10 0.00 -1.45 0.00 0.00 41.25 40.02 2kup s ASN 122 CO 0.46 -0.51 0.99 -0.55 -3.72 0.00 0.00 177.10 173.77 2kup s SER 123 N -1.24 6.81 0.52 -4.21 0.15 -1.26 -5.05 113.70 109.42 2kup s SER 123 Ca -0.12 1.83 -0.22 0.00 0.70 0.00 0.00 55.95 58.15 2kup s SER 123 Cb -0.03 -2.56 -0.06 0.00 -1.71 0.00 0.00 66.02 61.66 2kup s SER 123 CO 0.06 -0.45 1.23 -1.38 1.20 0.00 0.00 173.24 173.90 2kup s HIS 124 N -1.95 2.60 0.48 3.44 -3.43 -1.26 -5.01 115.29 110.16 2kup s HIS 124 Ca 0.61 1.49 -0.22 0.00 -0.80 0.00 0.00 55.06 56.14 2kup s HIS 124 Cb -0.15 -3.52 -0.07 0.00 -1.43 0.00 0.00 32.58 27.42 2kup s HIS 124 CO 0.19 -2.05 1.14 -1.25 -2.00 0.00 0.00 174.74 170.76 2kup s PRO 125 N -2.92 3.67 -1.37 -0.38 0.04 -1.26 -4.94 135.00 127.85 2kup s PRO 125 Ca 0.69 1.68 -0.16 0.00 0.04 0.00 0.00 61.00 63.25 2kup s PRO 125 Cb -0.32 -2.28 0.06 0.00 0.04 0.00 0.00 34.50 32.01 2kup s PRO 125 CO 0.38 -0.60 1.96 0.00 0.04 0.00 0.00 177.00 178.78 2kup n ALA 126 N -0.73 4.58 -1.76 8.56 0.00 -1.26 -4.99 120.51 124.91 2kup n ALA 126 Ca 0.09 -3.90 -0.39 0.00 0.00 0.00 0.00 53.44 49.23 2kup n ALA 126 Cb 0.49 -3.52 0.01 0.00 0.00 0.00 0.00 19.45 16.43 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 3.46 3.65 0.12 0.00 2.12 -1.26 -5.05 118.70 121.73 2kup s GLU 127 Ca 0.50 2.25 -0.02 0.00 0.36 0.00 0.00 54.97 58.05 2kup s GLU 127 Cb 0.09 -2.58 -0.03 0.00 0.26 0.00 0.00 34.13 31.87 2kup s GLU 127 CO -0.01 -0.78 0.07 -0.48 -0.54 0.00 0.00 175.26 173.52 2kup s LEU 128 N -2.84 1.82 0.19 2.70 0.05 -1.26 -5.18 118.68 114.16 2kup s LEU 128 Ca 0.62 -1.10 -0.23 0.00 0.05 0.00 0.00 54.13 53.47 2kup s LEU 128 Cb -0.40 0.41 0.07 0.00 -2.05 0.00 0.00 46.19 44.22 2kup s LEU 128 CO 0.50 -0.72 0.96 1.51 -0.55 0.00 0.00 176.35 178.06 2kup s ASP 129 N -3.00 -0.10 0.04 1.48 -4.77 -1.26 -5.19 116.67 103.87 2kup s ASP 129 Ca 0.19 -0.58 0.04 0.00 -3.30 0.00 0.00 52.55 48.90 2kup s ASP 129 Cb 0.07 0.54 -0.02 0.00 -1.09 0.00 0.00 42.92 42.41 2kup s ASP 129 CO -0.01 -1.03 -0.12 -1.48 0.70 0.00 0.00 175.17 173.23 2kup s LEU 130 N -3.12 2.20 0.28 2.11 0.05 -1.26 -5.15 118.68 113.79 2kup s LEU 130 Ca 0.16 -0.48 -0.29 0.00 0.05 0.00 0.00 54.13 53.57 2kup s LEU 130 Cb -0.02 -0.46 -0.09 0.00 -2.05 0.00 0.00 46.19 43.56 2kup s LEU 130 CO 0.04 -0.04 1.03 -2.16 -0.55 0.00 0.00 176.35 174.68 2kup s PRO 131 N -1.28 4.68 1.00 1.48 0.04 -1.26 -5.07 135.00 134.59 2kup s PRO 131 Ca -0.02 1.66 -0.16 0.00 0.04 0.00 0.00 61.00 62.52 2kup s PRO 131 Cb -0.08 -3.15 0.20 0.00 0.04 0.00 0.00 34.50 31.51 2kup s PRO 131 CO 0.01 0.29 1.23 -0.98 0.04 0.00 0.00 177.00 177.59 2kup s ARG 132 N -1.46 0.37 0.02 4.56 1.04 -1.26 -5.11 118.95 117.10 2kup s ARG 132 Ca 0.45 -0.18 0.09 0.00 -1.04 0.00 0.00 55.73 55.05 2kup s ARG 132 Cb -0.29 -1.79 -0.03 0.00 -2.04 0.00 0.00 34.95 30.81 2kup s ARG 132 CO 0.36 -2.63 -0.26 0.00 -0.04 0.00 0.00 175.30 172.73 2kup s ALA 133 N -3.55 2.20 0.65 7.88 0.00 -1.26 -5.14 121.76 122.54 2kup s ALA 133 Ca 0.71 -1.21 -0.12 0.00 0.00 0.00 0.00 51.96 51.34 2kup s ALA 133 Cb -0.08 -0.50 -0.01 0.00 0.00 0.00 0.00 23.12 22.53 2kup s ALA 133 CO 0.53 0.53 1.05 -1.25 0.00 0.00 0.00 175.76 176.62 2kup s PRO 134 N -0.99 3.18 0.36 0.00 0.04 -1.26 -5.05 135.00 131.29 2kup s PRO 134 Ca 0.11 0.98 -0.27 0.00 0.04 0.00 0.00 61.00 61.87 2kup s PRO 134 Cb -0.10 -2.02 -0.09 0.00 0.04 0.00 0.00 34.50 32.33 2kup s PRO 134 CO 0.01 -0.91 1.22 1.14 0.04 0.00 0.00 177.00 178.50 2kup s GLN 135 N -4.78 4.21 0.42 4.56 0.00 -1.26 -5.02 119.66 117.79 2kup s GLN 135 Ca 0.59 1.99 -0.24 0.00 -0.00 0.00 0.00 55.36 57.71 2kup s GLN 135 Cb -0.14 -2.87 -0.08 0.00 0.00 0.00 0.00 33.01 29.92 2kup s GLN 135 CO 0.49 -0.23 1.11 -1.25 0.00 0.00 0.00 175.29 175.40 2kup s PRO 136 N -2.02 3.99 0.63 9.60 0.04 -1.26 -5.04 135.00 140.93 2kup s PRO 136 Ca 0.53 1.65 -0.13 0.00 0.04 0.00 0.00 61.00 63.09 2kup s PRO 136 Cb -0.35 -2.50 -0.03 0.00 0.04 0.00 0.00 34.50 31.67 2kup s PRO 136 CO 0.45 -0.32 1.04 -1.25 0.04 0.00 0.00 177.00 176.95 2kup s PRO 137 N -2.56 3.32 -0.05 0.56 0.04 -1.26 -5.10 135.00 129.95 2kup s PRO 137 Ca 0.60 0.97 -0.03 0.00 0.04 0.00 0.00 61.00 62.59 2kup s PRO 137 Cb -0.25 -2.04 0.03 0.00 0.04 0.00 0.00 34.50 32.27 2kup s PRO 137 CO 0.31 -0.79 0.12 -0.80 0.04 0.00 0.00 177.00 175.88 2kup s ASN 138 N -3.51 -0.08 0.16 6.66 -0.87 -1.26 -5.16 114.94 110.87 2kup s ASN 138 Ca 0.59 0.24 -0.24 0.00 -1.57 0.00 0.00 52.86 51.88 2kup s ASN 138 Cb -0.13 0.16 0.06 0.00 -0.02 0.00 0.00 41.25 41.31 2kup s ASN 138 CO 0.47 -0.12 0.83 0.00 -2.57 0.00 0.00 177.10 175.71 2kup s ALA 139 N 0.88 -1.56 0.28 0.60 0.00 -1.26 -5.20 121.76 115.49 2kup s ALA 139 Ca -0.07 0.22 -0.17 0.00 0.00 0.00 0.00 51.96 51.95 2kup s ALA 139 Cb -0.09 0.69 0.01 0.00 0.00 0.00 0.00 23.12 23.73 2kup s ALA 139 CO -0.04 -0.94 0.62 -0.48 0.00 0.00 0.00 175.76 174.92 2kup s LEU 140 N -2.83 0.04 0.36 0.00 0.05 -1.26 -5.20 118.68 109.84 2kup s LEU 140 Ca 0.09 -0.80 -0.10 0.00 0.05 0.00 0.00 54.13 53.36 2kup s LEU 140 Cb -0.02 2.30 0.03 0.00 -2.05 0.00 0.00 46.19 46.45 2kup s LEU 140 CO -0.01 -1.29 0.65 -0.83 -0.55 0.00 0.00 176.35 174.33 2kup s GLY 141 N -2.98 0.83 0.07 -3.48 0.00 -1.26 -5.20 107.32 95.30 2kup s GLY 141 Ca 0.17 -1.06 -0.07 0.00 0.00 0.00 0.00 44.72 43.75 2kup s GLY 141 CO 0.09 -0.59 0.14 -0.19 0.00 0.00 0.00 173.10 172.54 2kup s TYR 142 N -2.68 0.20 0.02 1.90 2.02 -1.26 -5.18 117.35 112.37 2kup s TYR 142 Ca 0.22 -0.59 0.03 0.00 -0.37 0.00 0.00 57.07 56.36 2kup s TYR 142 Cb -0.03 -0.12 -0.01 0.00 -0.40 0.00 0.00 41.96 41.39 2kup s TYR 142 CO 0.15 -0.47 -0.10 0.99 -1.57 0.00 0.00 175.55 174.55 2kup s THR 143 N -3.44 0.76 -0.01 -0.71 2.01 -1.26 -5.16 115.64 107.83 2kup s THR 143 Ca 0.02 -0.70 0.02 0.00 0.31 0.00 0.00 61.69 61.34 2kup s THR 143 Cb 0.03 -0.70 -0.00 0.00 0.01 0.00 0.00 72.50 71.85 2kup s THR 143 CO -0.09 0.01 -0.07 -0.69 -0.69 0.00 0.00 174.62 173.09 2kup s VAL 144 N -0.65 0.61 0.27 3.82 1.01 -1.26 -5.16 120.40 119.05 2kup s VAL 144 Ca -0.00 -0.30 -0.20 0.00 0.00 0.00 0.00 61.98 61.49 2kup s VAL 144 Cb -0.06 -0.54 0.02 0.00 0.00 0.00 0.00 36.38 35.80 2kup s VAL 144 CO 0.00 0.19 0.68 -0.55 0.00 0.00 0.00 175.10 175.42 2kup s SER 145 N 0.05 -0.23 0.00 3.32 0.15 -1.26 -5.39 113.70 110.33 2kup s SER 145 Ca -0.00 -0.66 0.00 0.00 0.70 0.00 0.00 55.95 55.99 2kup s SER 145 Cb -0.06 0.70 0.00 0.00 -1.71 0.00 0.00 66.02 64.96 2kup s SER 145 CO -0.00 -1.31 0.00 -0.24 1.20 0.00 0.00 173.24 172.89