#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 -0.24 -0.08 1.61 0.15 -1.26 -5.08 113.70 108.80 2kup s SER 2 Ca 0.00 -0.42 -0.16 0.00 0.70 0.00 0.00 55.95 56.06 2kup s SER 2 Cb 0.00 0.57 0.04 0.00 -1.71 0.00 0.00 66.02 64.91 2kup s SER 2 CO 0.00 -1.04 0.40 -0.44 1.20 0.00 0.00 173.24 173.37 2kup s SER 3 N -2.89 -0.35 0.00 5.45 0.01 -1.26 -5.17 113.70 109.48 2kup s SER 3 Ca 0.11 0.50 0.00 0.00 1.31 0.00 0.00 55.95 57.87 2kup s SER 3 Cb -0.03 0.58 0.00 0.00 0.21 0.00 0.00 66.02 66.79 2kup s SER 3 CO 0.02 -0.33 0.00 0.61 0.41 0.00 0.00 173.24 173.95 2kup n GLY 4 N 1.95 -1.14 3.84 3.44 0.00 -1.26 -5.04 105.19 106.98 2kup n GLY 4 Ca -0.17 -0.99 -0.06 0.00 0.00 0.00 0.00 46.02 44.79 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 -4.00 0.02 -0.18 1.61 0.15 -1.26 -5.13 113.70 104.91 2kup s SER 5 Ca 0.00 -0.96 -0.28 0.00 0.70 0.00 0.00 55.95 55.42 2kup s SER 5 Cb 0.00 0.70 0.07 0.00 -1.71 0.00 0.00 66.02 65.08 2kup s SER 5 CO 0.00 -1.39 0.71 -0.94 1.20 0.00 0.00 173.24 172.81 2kup s SER 6 N -3.24 -0.70 0.00 5.45 1.04 -1.26 -5.17 113.70 109.82 2kup s SER 6 Ca 0.19 1.12 0.00 0.00 0.48 0.00 0.00 55.95 57.74 2kup s SER 6 Cb -0.04 1.06 0.00 0.00 0.10 0.00 0.00 66.02 67.14 2kup s SER 6 CO 0.09 -0.40 0.00 0.61 0.98 0.00 0.00 173.24 174.52 2kup n GLY 7 N 1.91 -0.48 3.76 7.32 0.00 -1.26 -5.13 105.19 111.31 2kup n GLY 7 Ca -0.16 -1.54 -0.40 0.00 0.00 0.00 0.00 46.02 43.91 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 4.52 -0.11 0.99 2.01 -1.26 -4.96 118.68 119.87 2kup s LEU 8 Ca 0.00 2.35 0.08 0.00 0.01 0.00 0.00 54.13 56.57 2kup s LEU 8 Cb 0.00 -3.63 0.42 0.00 0.01 0.00 0.00 46.19 43.00 2kup s LEU 8 CO 0.00 -0.24 1.18 -0.46 1.01 0.00 0.00 176.35 177.85 2kup n ASN 9 N 1.23 3.31 -0.92 2.29 0.23 -1.26 -4.71 115.26 115.43 2kup n ASN 9 Ca -0.00 -2.42 0.00 0.00 -0.53 0.00 0.00 54.58 51.62 2kup n ASN 9 Cb 0.44 -0.55 0.00 0.00 -2.08 0.00 0.00 39.78 37.59 2kup n ASN 9 CO 0.00 0.00 0.00 -2.11 -0.93 0.00 0.00 177.26 174.22 2kup n ARG 10 N 0.38 0.74 -3.76 -3.83 1.85 -1.26 -4.77 116.66 106.02 2kup n ARG 10 Ca 0.15 0.00 -0.13 0.00 -1.00 0.00 0.00 57.85 56.86 2kup n ARG 10 Cb 0.69 -1.17 -0.08 0.00 -1.05 0.00 0.00 32.46 30.85 2kup n ARG 10 CO 0.00 0.00 0.00 0.34 -0.01 0.00 0.00 177.63 177.96 2kup s ASP 11 N 0.79 -0.19 0.25 2.89 2.15 -1.26 -5.16 116.67 116.14 2kup s ASP 11 Ca 0.00 0.05 -0.30 0.00 0.43 0.00 0.00 52.55 52.74 2kup s ASP 11 Cb 0.00 0.32 -0.09 0.00 -0.30 0.00 0.00 42.92 42.85 2kup s ASP 11 CO 0.00 -0.47 1.05 -0.44 -0.17 0.00 0.00 175.17 175.13 2kup s SER 12 N -1.44 7.39 -0.03 -0.34 0.01 -1.26 -4.99 113.70 113.06 2kup s SER 12 Ca -0.12 2.14 -0.35 0.00 1.31 0.00 0.00 55.95 58.93 2kup s SER 12 Cb -0.04 -2.62 -0.13 0.00 0.21 0.00 0.00 66.02 63.44 2kup s SER 12 CO 0.03 -0.05 1.76 0.55 0.41 0.00 0.00 173.24 175.94 2kup n VAL 13 N 1.47 0.37 -2.33 3.43 3.14 -1.26 -5.00 118.33 118.16 2kup n VAL 13 Ca -0.01 -0.07 -0.29 0.00 -2.96 0.00 0.00 64.34 61.01 2kup n VAL 13 Cb 0.46 -1.69 0.00 0.00 -1.06 0.00 0.00 33.84 31.55 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 2.99 3.59 0.24 1.45 0.04 -1.26 -4.98 135.00 137.06 2kup s PRO 14 Ca 0.89 0.46 0.22 0.00 0.04 0.00 0.00 61.00 62.60 2kup s PRO 14 Cb -0.73 -2.25 0.95 0.00 0.04 0.00 0.00 34.50 32.51 2kup s PRO 14 CO 0.49 -0.35 1.66 -0.40 0.04 0.00 0.00 177.00 178.44 2kup n ASP 15 N -2.39 0.57 -0.93 6.66 5.75 -1.26 -3.44 116.55 121.51 2kup n ASP 15 Ca 0.03 0.66 0.08 0.00 -0.01 0.00 0.00 54.79 55.55 2kup n ASP 15 Cb 0.55 -0.77 0.22 0.00 -1.03 0.00 0.00 41.12 40.08 2kup n ASP 15 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 2kup n ASN 16 N -2.15 3.34 -4.75 -1.12 5.15 -1.26 -4.33 115.26 110.13 2kup n ASN 16 Ca 0.02 -2.00 -0.39 0.00 -0.60 0.00 0.00 54.58 51.61 2kup n ASN 16 Cb 0.19 -0.33 0.04 0.00 -0.53 0.00 0.00 39.78 39.14 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 0.98 2.43 0.58 1.20 -0.00 -1.22 -4.93 115.22 114.26 2kup n HIS 17 Ca 0.17 0.43 0.09 0.00 0.46 0.00 0.00 57.72 58.87 2kup n HIS 17 Cb 0.51 -2.39 0.40 0.00 -0.12 0.00 0.00 29.99 28.39 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 -0.87 0.05 0.00 1.57 -0.04 -1.26 -3.85 135.00 130.59 2kup n PRO 18 Ca 0.09 0.23 0.00 0.00 -0.04 0.00 0.00 63.50 63.78 2kup n PRO 18 Cb 0.44 -1.58 0.00 0.00 -0.04 0.00 0.00 33.50 32.32 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 -4.47 0.52 -2.24 -1.26 -5.05 114.28 100.12 2kup n THR 19 Ca 0.04 -0.07 -0.32 0.00 -2.27 0.00 0.00 64.05 61.43 2kup n THR 19 Cb 0.22 0.46 -0.11 0.00 -2.10 0.00 0.00 70.33 68.81 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 -0.77 2.48 -0.06 -0.78 1.02 -1.25 -2.76 119.74 117.62 2kup s LYS 20 Ca 0.00 -0.77 -0.03 0.00 0.02 0.00 0.00 55.97 55.20 2kup s LYS 20 Cb 0.00 -2.46 0.04 0.00 -0.52 0.00 0.00 37.83 34.89 2kup s LYS 20 CO 0.00 0.59 0.09 -0.06 -0.92 0.00 0.00 175.35 175.05 2kup s PHE 21 N -1.00 0.01 0.10 3.18 0.08 0.12 -3.73 117.98 116.73 2kup s PHE 21 Ca 0.17 0.30 -0.31 0.00 0.12 0.00 0.00 56.93 57.21 2kup s PHE 21 Cb -0.11 -0.44 -0.07 0.00 -0.57 0.00 0.00 43.02 41.82 2kup s PHE 21 CO 0.08 -0.24 1.35 0.15 -0.10 0.00 0.00 175.22 176.46 2kup s LYS 22 N 2.20 4.34 0.10 0.44 1.02 -1.26 -0.59 119.74 125.98 2kup s LYS 22 Ca 0.04 2.00 0.01 0.00 0.02 0.00 0.00 55.97 58.05 2kup s LYS 22 Cb -0.12 -3.29 -0.04 0.00 -0.52 0.00 0.00 37.83 33.86 2kup s LYS 22 CO -0.04 -0.41 -0.05 0.14 -0.92 0.00 0.00 175.35 174.08 2kup s VAL 23 N 1.17 0.57 -0.10 3.17 -7.23 0.17 -4.81 120.40 113.35 2kup s VAL 23 Ca 0.63 -1.91 -0.01 0.00 -1.81 0.00 0.00 61.98 58.88 2kup s VAL 23 Cb -0.35 -1.71 0.03 0.00 0.56 0.00 0.00 36.38 34.91 2kup s VAL 23 CO 0.30 -0.84 -0.03 -0.89 -0.31 0.00 0.00 175.10 173.33 2kup s THR 24 N -3.71 0.68 0.15 5.32 2.01 -0.77 -0.92 115.64 118.41 2kup s THR 24 Ca 0.13 -0.14 -0.31 0.00 0.31 0.00 0.00 61.69 61.67 2kup s THR 24 Cb 0.06 -0.82 -0.10 0.00 0.01 0.00 0.00 72.50 71.65 2kup s THR 24 CO -0.05 0.25 1.64 0.21 -0.69 0.00 0.00 174.62 175.98 2kup s ASN 25 N 1.84 6.53 0.17 3.53 2.47 -0.26 -0.60 114.94 128.62 2kup s ASN 25 Ca 0.04 2.65 0.09 0.00 0.42 0.00 0.00 52.86 56.06 2kup s ASN 25 Cb -0.13 -2.59 -0.04 0.00 -1.45 0.00 0.00 41.25 37.04 2kup s ASN 25 CO -0.07 -0.88 -0.19 0.68 -3.72 0.00 0.00 177.10 172.92 2kup s VAL 26 N 1.56 1.89 0.08 -5.21 -7.23 -0.55 -1.79 120.40 109.15 2kup s VAL 26 Ca 0.73 -1.93 -0.01 0.00 -1.81 0.00 0.00 61.98 58.96 2kup s VAL 26 Cb -0.44 -1.88 0.02 0.00 0.56 0.00 0.00 36.38 34.64 2kup s VAL 26 CO 0.32 -0.29 0.11 -0.90 -0.31 0.00 0.00 175.10 174.03 2kup n ASP 27 N 0.29 0.04 0.28 4.85 5.75 -0.95 -4.55 116.55 122.26 2kup n ASP 27 Ca -0.13 -1.06 0.15 0.00 -0.01 0.00 0.00 54.79 53.74 2kup n ASP 27 Cb 0.57 -0.08 0.82 0.00 -1.03 0.00 0.00 41.12 41.40 2kup n ASP 27 CO 0.00 0.00 0.00 -2.24 -0.11 0.00 0.00 177.20 174.85 2kup h ASP 28 N -0.12 0.00 0.22 -1.12 3.04 -1.99 -2.11 116.42 114.33 2kup h ASP 28 Ca -0.03 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.76 2kup h ASP 28 Cb 0.10 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.39 2kup h ASP 28 CO 0.03 0.07 -0.40 -0.62 -2.04 0.00 0.00 179.24 176.28 2kup n GLU 29 N -3.60 0.70 -0.89 4.15 -0.58 -1.26 -4.97 120.64 114.18 2kup n GLU 29 Ca -0.02 -0.47 0.00 0.00 -0.42 0.00 0.00 57.16 56.25 2kup n GLU 29 Cb 0.19 -1.49 0.00 0.00 -0.57 0.00 0.00 31.44 29.57 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 1.40 0.50 3.77 0.62 0.00 -0.79 -5.06 105.19 105.63 2kup n GLY 30 Ca 0.10 -0.51 -0.38 0.00 0.00 0.00 0.00 46.02 45.23 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 3.83 -0.26 1.61 -7.23 -1.26 -4.73 120.40 110.35 2kup s VAL 31 Ca 0.00 1.54 -0.22 0.00 -1.81 0.00 0.00 61.98 61.50 2kup s VAL 31 Cb 0.00 -3.87 -0.01 0.00 0.56 0.00 0.00 36.38 33.06 2kup s VAL 31 CO 0.00 0.14 0.70 -1.61 -0.31 0.00 0.00 175.10 174.02 2kup s GLU 32 N -2.08 4.09 -0.16 4.82 2.02 -1.26 -2.24 118.70 123.89 2kup s GLU 32 Ca 0.52 0.63 -0.12 0.00 0.02 0.00 0.00 54.97 56.02 2kup s GLU 32 Cb -0.23 -3.66 -0.07 0.00 0.10 0.00 0.00 34.13 30.26 2kup s GLU 32 CO 0.29 -0.48 -0.27 1.28 0.02 0.00 0.00 175.26 176.10 2kup n LEU 33 N 5.85 1.60 -3.79 1.80 4.77 -0.74 -5.04 117.00 121.45 2kup n LEU 33 Ca 0.01 0.27 -0.13 0.00 -0.03 0.00 0.00 56.01 56.14 2kup n LEU 33 Cb 0.48 -0.63 -0.11 0.00 -2.33 0.00 0.00 43.42 40.84 2kup n LEU 33 CO 0.45 0.05 -0.07 -0.83 -1.33 0.00 0.00 177.39 175.65 2kup s GLY 34 N -5.05 -0.16 0.02 -0.72 0.00 -1.24 -5.03 107.32 95.13 2kup s GLY 34 Ca -0.26 0.57 -0.12 0.00 0.00 0.00 0.00 44.72 44.92 2kup s GLY 34 CO 0.35 0.45 0.37 -1.35 0.00 0.00 0.00 173.10 172.92 2kup s SER 35 N -0.25 6.69 0.25 1.64 1.04 -1.26 -1.10 113.70 120.70 2kup s SER 35 Ca -0.04 0.83 -0.09 0.00 0.48 0.00 0.00 55.95 57.13 2kup s SER 35 Cb -0.03 -2.20 -0.01 0.00 0.10 0.00 0.00 66.02 63.88 2kup s SER 35 CO 0.01 0.27 0.40 -0.83 0.98 0.00 0.00 173.24 174.08 2kup s GLY 36 N -1.37 0.87 -0.20 7.32 0.00 -0.10 -4.22 107.32 109.62 2kup s GLY 36 Ca 0.27 -1.15 -0.02 0.00 0.00 0.00 0.00 44.72 43.81 2kup s GLY 36 CO 0.14 -0.85 -0.10 0.14 0.00 0.00 0.00 173.10 172.44 2kup s VAL 37 N -3.90 2.95 0.10 1.40 1.01 0.57 -0.65 120.40 121.87 2kup s VAL 37 Ca 0.27 -0.64 -0.22 0.00 0.00 0.00 0.00 61.98 61.39 2kup s VAL 37 Cb 0.01 -2.31 -0.07 0.00 0.00 0.00 0.00 36.38 34.01 2kup s VAL 37 CO 0.11 0.47 0.65 -0.32 0.00 0.00 0.00 175.10 176.01 2kup s MET 38 N 1.34 4.36 -0.03 2.72 1.75 0.24 -1.08 119.30 128.59 2kup s MET 38 Ca 0.04 0.90 -0.00 0.00 -1.25 0.00 0.00 55.69 55.38 2kup s MET 38 Cb -0.14 -3.26 0.03 0.00 2.84 0.00 0.00 34.83 34.30 2kup s MET 38 CO -0.06 0.57 0.02 -2.00 -0.65 0.00 0.00 175.02 172.91 2kup s GLU 39 N -0.98 0.10 -0.12 4.11 2.12 0.29 -0.71 118.70 123.51 2kup s GLU 39 Ca 0.32 0.16 -0.03 0.00 0.36 0.00 0.00 54.97 55.79 2kup s GLU 39 Cb -0.21 -0.38 -0.03 0.00 0.26 0.00 0.00 34.13 33.78 2kup s GLU 39 CO 0.22 -0.17 -0.03 -0.51 -0.54 0.00 0.00 175.26 174.22 2kup s LEU 40 N 1.17 3.34 0.27 2.70 1.02 -1.11 -0.81 118.68 125.27 2kup s LEU 40 Ca -0.08 -0.03 0.02 0.00 0.02 0.00 0.00 54.13 54.06 2kup s LEU 40 Cb -0.13 -1.78 -0.05 0.00 0.02 0.00 0.00 46.19 44.25 2kup s LEU 40 CO -0.03 0.26 0.10 0.42 0.02 0.00 0.00 176.35 177.13 2kup s THR 41 N -0.16 0.55 -1.41 5.49 -4.23 -1.08 -4.92 115.64 109.89 2kup s THR 41 Ca 0.03 -2.00 0.15 0.00 -1.18 0.00 0.00 61.69 58.70 2kup s THR 41 Cb -0.13 -2.62 0.26 0.00 1.34 0.00 0.00 72.50 71.35 2kup s THR 41 CO 0.02 0.00 1.43 0.00 -0.54 0.00 0.00 174.62 175.53 2kup n GLN 42 N -0.50 0.20 -0.08 3.99 6.02 -1.26 -3.80 117.38 121.95 2kup n GLN 42 Ca -0.00 0.15 -0.14 0.00 -0.01 0.00 0.00 57.00 57.00 2kup n GLN 42 Cb 0.66 -1.50 -0.07 0.00 1.02 0.00 0.00 30.24 30.35 2kup n GLN 42 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 2kup n SER 43 N -1.30 2.20 -3.69 1.08 2.88 -1.26 -4.94 113.62 108.60 2kup n SER 43 Ca 0.07 0.02 -0.02 0.00 -1.33 0.00 0.00 58.87 57.61 2kup n SER 43 Cb 0.12 -0.35 -0.01 0.00 -0.75 0.00 0.00 64.21 63.23 2kup n SER 43 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 2kup s GLU 44 N -2.32 0.88 0.16 -1.46 -1.05 -1.25 -4.11 118.70 109.56 2kup s GLU 44 Ca -0.23 -0.48 -0.20 0.00 -0.15 0.00 0.00 54.97 53.91 2kup s GLU 44 Cb 0.07 0.31 -0.08 0.00 -0.44 0.00 0.00 34.13 33.99 2kup s GLU 44 CO 0.35 -0.40 0.68 -0.51 0.95 0.00 0.00 175.26 176.33 2kup s LEU 45 N -2.90 4.45 -0.04 1.83 1.43 -0.56 -2.64 118.68 120.24 2kup s LEU 45 Ca 0.12 1.39 0.01 0.00 -1.03 0.00 0.00 54.13 54.63 2kup s LEU 45 Cb 0.01 -3.31 0.02 0.00 0.03 0.00 0.00 46.19 42.94 2kup s LEU 45 CO -0.01 0.14 -0.04 -0.69 0.23 0.00 0.00 176.35 175.98 2kup s VAL 46 N -1.33 0.50 -0.14 -1.59 1.01 0.01 -1.74 120.40 117.13 2kup s VAL 46 Ca 0.37 -0.11 -0.05 0.00 0.00 0.00 0.00 61.98 62.19 2kup s VAL 46 Cb -0.19 -0.53 -0.04 0.00 0.00 0.00 0.00 36.38 35.63 2kup s VAL 46 CO 0.21 0.21 0.03 -0.76 0.00 0.00 0.00 175.10 174.80 2kup s LEU 47 N 0.87 3.66 -0.22 3.92 1.43 0.44 -0.54 118.68 128.24 2kup s LEU 47 Ca -0.11 0.08 -0.01 0.00 -1.03 0.00 0.00 54.13 53.05 2kup s LEU 47 Cb -0.14 -1.89 0.02 0.00 0.03 0.00 0.00 46.19 44.20 2kup s LEU 47 CO 0.00 0.25 -0.10 -1.00 0.23 0.00 0.00 176.35 175.73 2kup s HIS 48 N -0.10 2.96 0.23 0.29 3.76 -0.24 -1.54 115.29 120.64 2kup s HIS 48 Ca 0.05 -1.43 0.09 0.00 -0.15 0.00 0.00 55.06 53.63 2kup s HIS 48 Cb -0.12 -2.03 -0.05 0.00 1.11 0.00 0.00 32.58 31.49 2kup s HIS 48 CO 0.02 -0.70 -0.16 -0.51 -0.85 0.00 0.00 174.74 172.53 2kup s LEU 49 N 1.35 2.57 0.00 0.89 1.02 -1.26 -0.32 118.68 122.93 2kup s LEU 49 Ca 0.03 -1.02 0.21 0.00 0.02 0.00 0.00 54.13 53.37 2kup s LEU 49 Cb -0.15 -0.81 -0.11 0.00 0.02 0.00 0.00 46.19 45.15 2kup s LEU 49 CO -0.07 -0.10 0.96 0.00 0.02 0.00 0.00 176.35 177.16 2kup n HIS 50 N -0.45 0.00 0.24 0.29 1.44 -1.26 -4.36 115.22 111.12 2kup n HIS 50 Ca -0.07 0.00 0.03 0.00 -2.01 0.00 0.00 57.72 55.67 2kup n HIS 50 Cb 0.60 0.00 0.03 0.00 0.12 0.00 0.00 29.99 30.74 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 -0.69 -0.11 -3.80 -1.40 5.12 -1.26 -5.05 116.66 109.47 2kup n ARG 51 Ca 0.07 -0.88 -0.10 0.00 -1.93 0.00 0.00 57.85 55.01 2kup n ARG 51 Cb 0.39 -1.12 -0.07 0.00 -1.16 0.00 0.00 32.46 30.50 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 -0.51 0.82 0.87 5.56 1.81 -1.26 -5.17 118.95 121.07 2kup s ARG 52 Ca 0.07 -0.73 -0.11 0.00 -1.72 0.00 0.00 55.73 53.25 2kup s ARG 52 Cb 0.05 0.34 0.12 0.00 -0.45 0.00 0.00 34.95 35.02 2kup s ARG 52 CO 0.08 -0.26 1.15 -1.21 -0.68 0.00 0.00 175.30 174.37 2kup s GLU 53 N -3.17 1.29 0.37 3.54 8.01 -1.26 -4.35 118.70 123.14 2kup s GLU 53 Ca -0.00 1.54 -0.27 0.00 0.01 0.00 0.00 54.97 56.24 2kup s GLU 53 Cb 0.02 -1.76 -0.10 0.00 -4.31 0.00 0.00 34.13 27.98 2kup s GLU 53 CO -0.07 -2.43 1.36 0.00 0.01 0.00 0.00 175.26 174.14 2kup s ALA 54 N -2.59 3.43 -0.03 5.21 0.00 -1.26 -4.67 121.76 121.85 2kup s ALA 54 Ca 0.67 1.35 0.04 0.00 0.00 0.00 0.00 51.96 54.02 2kup s ALA 54 Cb -0.23 -3.53 -0.00 0.00 0.00 0.00 0.00 23.12 19.36 2kup s ALA 54 CO 0.56 -0.85 -0.14 0.08 0.00 0.00 0.00 175.76 175.41 2kup s VAL 55 N -1.17 1.16 0.04 0.00 1.01 -0.59 -4.99 120.40 115.87 2kup s VAL 55 Ca 0.53 -0.58 0.03 0.00 0.00 0.00 0.00 61.98 61.96 2kup s VAL 55 Cb -0.41 -1.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.94 2kup s VAL 55 CO 0.55 0.34 -0.09 -0.13 0.00 0.00 0.00 175.10 175.77 2kup s ARG 56 N 0.02 0.61 -0.14 2.72 3.00 -1.26 -0.42 118.95 123.48 2kup s ARG 56 Ca -0.02 -0.76 -0.04 0.00 0.00 0.00 0.00 55.73 54.91 2kup s ARG 56 Cb -0.09 -0.46 0.06 0.00 0.00 0.00 0.00 34.95 34.45 2kup s ARG 56 CO 0.01 0.10 0.10 -1.58 0.00 0.00 0.00 175.30 173.93 2kup s TRP 57 N -1.23 0.09 0.54 -0.53 0.51 -0.71 -4.03 118.94 113.59 2kup s TRP 57 Ca -0.07 -0.09 -0.21 0.00 -2.12 0.00 0.00 56.10 53.62 2kup s TRP 57 Cb -0.09 -0.59 -0.05 0.00 -0.81 0.00 0.00 33.47 31.93 2kup s TRP 57 CO 0.01 -0.44 1.23 -1.25 -0.51 0.00 0.00 176.95 175.98 2kup s PRO 58 N 2.18 3.26 0.63 4.98 0.04 -1.26 -1.49 135.00 143.33 2kup s PRO 58 Ca 0.03 1.90 0.42 0.00 0.04 0.00 0.00 61.00 63.39 2kup s PRO 58 Cb -0.15 -2.15 2.18 0.00 0.04 0.00 0.00 34.50 34.42 2kup s PRO 58 CO -0.08 -1.00 2.27 1.88 0.04 0.00 0.00 177.00 180.11 2kup h TYR 59 N 1.37 0.00 -0.44 0.56 0.05 -1.95 -1.69 116.97 114.87 2kup h TYR 59 Ca -0.50 0.00 -0.02 0.00 0.05 0.00 0.00 58.73 58.26 2kup h TYR 59 Cb 1.28 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 39.00 2kup h TYR 59 CO 0.49 0.00 0.20 1.25 -1.05 0.00 0.00 178.16 179.05 2kup h LEU 60 N 0.00 0.58 -0.20 3.88 6.46 -1.91 -3.21 115.31 120.91 2kup h LEU 60 Ca 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 57.88 57.63 2kup h LEU 60 Cb 0.10 -0.15 0.00 0.00 -0.73 0.00 0.00 40.66 39.88 2kup h LEU 60 CO 0.00 0.55 0.00 0.00 -0.62 0.00 0.00 178.44 178.37 2kup s LEU 62 N -4.66 3.90 0.11 0.00 1.43 -1.21 -2.13 118.68 116.13 2kup s LEU 62 Ca 0.09 1.48 0.01 0.00 -1.03 0.00 0.00 54.13 54.68 2kup s LEU 62 Cb 0.11 -3.53 -0.19 0.00 0.03 0.00 0.00 46.19 42.60 2kup s LEU 62 CO 0.55 -1.18 1.25 0.03 0.23 0.00 0.00 176.35 177.23 2kup h ARG 63 N 10.14 0.16 -2.33 1.70 2.47 -1.22 -3.48 114.38 121.82 2kup h ARG 63 Ca -0.31 -0.24 0.10 0.00 -1.26 0.00 0.00 59.98 58.27 2kup h ARG 63 Cb 1.13 0.09 -0.15 0.00 -1.65 0.00 0.00 29.97 29.39 2kup h ARG 63 CO 1.01 1.08 0.47 -0.98 0.56 0.00 0.00 179.97 182.11 2kup s ARG 64 N -2.80 0.86 -0.16 0.04 1.70 -1.23 -4.99 118.95 112.36 2kup s ARG 64 Ca -0.02 -0.31 -0.07 0.00 -0.47 0.00 0.00 55.73 54.86 2kup s ARG 64 Cb 0.09 0.39 0.06 0.00 -0.57 0.00 0.00 34.95 34.93 2kup s ARG 64 CO 0.85 -0.37 0.36 1.52 -1.08 0.00 0.00 175.30 176.58 2kup s TYR 65 N -3.15 -0.57 0.25 5.89 1.13 -1.26 -1.40 117.35 118.24 2kup s TYR 65 Ca 0.05 1.20 -0.02 0.00 -1.41 0.00 0.00 57.07 56.89 2kup s TYR 65 Cb -0.01 0.19 -0.03 0.00 -1.10 0.00 0.00 41.96 41.01 2kup s TYR 65 CO -0.09 -0.36 0.25 0.20 -2.51 0.00 0.00 175.55 173.05 2kup s GLY 66 N 1.79 1.46 -0.09 5.49 0.00 -0.59 -5.02 107.32 110.35 2kup s GLY 66 Ca -0.06 -1.61 -0.19 0.00 0.00 0.00 0.00 44.72 42.86 2kup s GLY 66 CO -0.11 -1.24 0.46 -2.52 0.00 0.00 0.00 173.10 169.69 2kup s TYR 67 N -3.88 -0.43 0.26 1.90 1.13 -1.26 -2.23 117.35 112.83 2kup s TYR 67 Ca 0.36 0.89 0.05 0.00 -1.41 0.00 0.00 57.07 56.96 2kup s TYR 67 Cb 0.04 0.20 -0.02 0.00 -1.10 0.00 0.00 41.96 41.08 2kup s TYR 67 CO 0.15 -0.38 0.24 -3.47 -2.51 0.00 0.00 175.55 169.58 2kup n ASP 68 N 1.85 -0.61 -4.64 -0.18 -0.08 0.29 -5.01 116.55 108.17 2kup n ASP 68 Ca -0.18 -2.66 -0.43 0.00 -1.51 0.00 0.00 54.79 50.01 2kup n ASP 68 Cb 0.56 1.37 -0.03 0.00 2.34 0.00 0.00 41.12 45.37 2kup n ASP 68 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 2kup n SER 69 N -1.96 3.87 -0.45 1.67 2.88 -1.26 -2.15 113.62 116.23 2kup n SER 69 Ca 0.05 0.73 -0.06 0.00 -1.33 0.00 0.00 58.87 58.26 2kup n SER 69 Cb 0.46 -1.52 -0.02 0.00 -0.75 0.00 0.00 64.21 62.38 2kup n SER 69 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 2kup n ASN 70 N 8.53 -5.79 -3.88 -3.46 5.15 -1.26 -4.97 115.26 109.58 2kup n ASN 70 Ca 0.23 0.14 -0.21 0.00 -0.60 0.00 0.00 54.58 54.14 2kup n ASN 70 Cb 0.41 -3.80 -0.17 0.00 -0.53 0.00 0.00 39.78 35.69 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 -1.33 1.21 -0.01 1.20 1.98 -0.91 -1.03 118.68 119.80 2kup s LEU 71 Ca 0.00 -0.14 0.07 0.00 -2.89 0.00 0.00 54.13 51.17 2kup s LEU 71 Cb 0.00 -0.50 -0.02 0.00 0.66 0.00 0.00 46.19 46.33 2kup s LEU 71 CO 0.00 -0.08 -0.23 0.12 -1.89 0.00 0.00 176.35 174.27 2kup s PHE 72 N 1.13 2.08 0.05 5.38 5.36 -0.26 -0.54 117.98 131.18 2kup s PHE 72 Ca -0.08 -0.39 -0.18 0.00 -0.96 0.00 0.00 56.93 55.32 2kup s PHE 72 Cb -0.14 -1.32 0.04 0.00 -0.34 0.00 0.00 43.02 41.26 2kup s PHE 72 CO -0.01 -0.01 0.42 0.45 -1.46 0.00 0.00 175.22 174.62 2kup s SER 73 N -0.68 -0.29 0.03 6.13 0.15 -0.95 -0.50 113.70 117.58 2kup s SER 73 Ca 0.09 -0.02 -0.11 0.00 0.70 0.00 0.00 55.95 56.61 2kup s SER 73 Cb -0.09 0.44 0.01 0.00 -1.71 0.00 0.00 66.02 64.67 2kup s SER 73 CO -0.00 -0.69 0.24 0.72 1.20 0.00 0.00 173.24 174.71 2kup s PHE 74 N -2.63 -0.03 -0.04 3.44 -0.12 -1.05 -1.54 117.98 116.01 2kup s PHE 74 Ca -0.04 -0.10 0.02 0.00 -0.05 0.00 0.00 56.93 56.76 2kup s PHE 74 Cb -0.00 0.03 -0.03 0.00 -0.63 0.00 0.00 43.02 42.38 2kup s PHE 74 CO -0.03 -0.43 -0.08 -2.00 -0.05 0.00 0.00 175.22 172.62 2kup s GLU 75 N -2.25 2.64 0.03 1.99 2.12 -0.49 -2.04 118.70 120.69 2kup s GLU 75 Ca -0.07 -0.63 0.01 0.00 0.36 0.00 0.00 54.97 54.64 2kup s GLU 75 Cb -0.02 -2.52 -0.02 0.00 0.26 0.00 0.00 34.13 31.82 2kup s GLU 75 CO -0.02 0.64 -0.04 -1.54 -0.54 0.00 0.00 175.26 173.76 2kup s SER 76 N -0.96 0.42 0.75 -1.70 1.04 -0.38 -0.71 113.70 112.16 2kup s SER 76 Ca 0.13 -0.54 -0.06 0.00 0.48 0.00 0.00 55.95 55.96 2kup s SER 76 Cb -0.11 0.09 0.11 0.00 0.10 0.00 0.00 66.02 66.21 2kup s SER 76 CO 0.03 -0.29 1.06 -0.83 0.98 0.00 0.00 173.24 174.19 2kup s GLY 77 N -1.57 1.74 0.30 7.32 0.00 -0.90 -2.05 107.32 112.15 2kup s GLY 77 Ca -0.13 -1.23 0.22 0.00 0.00 0.00 0.00 44.72 43.58 2kup s GLY 77 CO -0.01 -0.71 1.68 -0.96 0.00 0.00 0.00 173.10 173.10 2kup n ARG 78 N -3.04 0.16 0.16 2.90 -4.01 -1.26 -2.94 116.66 108.63 2kup n ARG 78 Ca 0.11 0.56 0.13 0.00 -1.04 0.00 0.00 57.85 57.62 2kup n ARG 78 Cb 0.60 -1.93 0.38 0.00 -3.04 0.00 0.00 32.46 28.47 2kup n ARG 78 CO 0.00 0.00 0.00 0.07 -3.04 0.00 0.00 177.63 174.66 2kup h ARG 79 N 0.00 0.00 0.00 2.89 0.11 -1.94 -3.41 114.38 112.03 2kup h ARG 79 Ca 0.00 0.00 -0.40 0.00 0.10 0.00 0.00 59.98 59.68 2kup h ARG 79 Cb 0.14 0.00 0.16 0.00 1.11 0.00 0.00 29.97 31.38 2kup h ARG 79 CO 0.00 0.00 0.37 0.00 0.10 0.00 0.00 179.97 180.44 2kup h GLN 81 N 0.00 0.83 0.00 0.00 4.15 -1.92 -3.21 115.11 114.97 2kup h GLN 81 Ca -0.40 -0.11 -0.03 0.00 0.77 0.00 0.00 58.65 58.88 2kup h GLN 81 Cb 1.10 -0.16 -0.00 0.00 0.21 0.00 0.00 27.48 28.63 2kup h GLN 81 CO 0.28 0.66 -1.54 0.25 -1.93 0.00 0.00 178.83 176.55 2kup n THR 82 N -4.35 0.41 -0.25 2.39 -2.24 -1.26 -5.08 114.28 103.90 2kup n THR 82 Ca 0.05 -0.55 0.00 0.00 -2.27 0.00 0.00 64.05 61.28 2kup n THR 82 Cb 0.14 -0.22 0.00 0.00 -2.10 0.00 0.00 70.33 68.15 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 1.25 -2.86 3.71 3.38 0.00 -1.22 -4.98 105.19 104.49 2kup n GLY 83 Ca -0.04 -1.71 -0.42 0.00 0.00 0.00 0.00 46.02 43.85 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 -0.91 4.24 0.00 1.61 -0.44 -1.24 -4.68 119.66 118.26 2kup s GLN 84 Ca 0.00 2.27 0.00 0.00 -2.50 0.00 0.00 55.36 55.13 2kup s GLN 84 Cb 0.00 -3.22 0.00 0.00 -1.64 0.00 0.00 33.01 28.15 2kup s GLN 84 CO 0.00 -0.57 0.00 0.41 0.50 0.00 0.00 175.29 175.63 2kup n GLY 85 N 3.70 -1.96 3.26 2.59 0.00 -0.87 -4.95 105.19 106.96 2kup n GLY 85 Ca 0.13 -1.16 -0.29 0.00 0.00 0.00 0.00 46.02 44.70 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 -2.28 1.87 -0.05 -0.61 1.01 -1.26 -1.25 121.20 118.63 2kup s ILE 86 Ca 0.00 -1.01 0.01 0.00 0.00 0.00 0.00 60.65 59.65 2kup s ILE 86 Cb 0.00 -1.56 0.02 0.00 0.01 0.00 0.00 42.46 40.93 2kup s ILE 86 CO 0.00 0.53 -0.05 -0.36 0.00 0.00 0.00 174.94 175.06 2kup s PHE 87 N -0.49 0.82 0.02 3.97 0.08 -0.87 -5.03 117.98 116.49 2kup s PHE 87 Ca 0.07 -0.25 0.06 0.00 0.12 0.00 0.00 56.93 56.93 2kup s PHE 87 Cb -0.10 -0.74 -0.02 0.00 -0.57 0.00 0.00 43.02 41.60 2kup s PHE 87 CO -0.00 -0.23 -0.19 0.00 -0.10 0.00 0.00 175.22 174.70 2kup s ALA 88 N 1.06 1.58 -0.02 5.36 0.00 -1.26 -2.53 121.76 125.94 2kup s ALA 88 Ca -0.09 -0.90 0.00 0.00 0.00 0.00 0.00 51.96 50.97 2kup s ALA 88 Cb -0.14 -0.34 0.03 0.00 0.00 0.00 0.00 23.12 22.66 2kup s ALA 88 CO -0.01 0.36 0.02 -0.06 0.00 0.00 0.00 175.76 176.08 2kup s PHE 89 N -0.63 0.14 0.15 0.00 0.40 0.34 -1.49 117.98 116.89 2kup s PHE 89 Ca 0.07 0.08 -0.30 0.00 -0.60 0.00 0.00 56.93 56.18 2kup s PHE 89 Cb -0.08 -0.31 -0.08 0.00 0.51 0.00 0.00 43.02 43.07 2kup s PHE 89 CO 0.01 -0.11 1.23 0.15 0.70 0.00 0.00 175.22 177.20 2kup s LYS 90 N 1.08 4.45 -0.29 0.44 1.02 0.23 -1.10 119.74 125.56 2kup s LYS 90 Ca -0.09 1.89 -0.15 0.00 0.02 0.00 0.00 55.97 57.64 2kup s LYS 90 Cb -0.13 -3.26 0.15 0.00 -0.52 0.00 0.00 37.83 34.07 2kup s LYS 90 CO -0.03 -0.18 0.94 0.00 -0.92 0.00 0.00 175.35 175.17 2kup n SER 92 N 4.49 0.00 -0.41 0.00 7.64 -1.26 -2.97 113.62 121.11 2kup n SER 92 Ca -0.13 0.45 0.08 0.00 1.01 0.00 0.00 58.87 60.27 2kup n SER 92 Cb 0.54 -0.47 0.18 0.00 -1.01 0.00 0.00 64.21 63.45 2kup n SER 92 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2kup n ARG 93 N -1.47 1.70 -0.33 1.43 1.74 -1.26 -4.82 116.66 113.64 2kup n ARG 93 Ca 0.04 -2.80 0.19 0.00 -0.77 0.00 0.00 57.85 54.50 2kup n ARG 93 Cb 0.18 -1.61 0.43 0.00 -1.02 0.00 0.00 32.46 30.43 2kup n ARG 93 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2kup h ALA 94 N 0.60 1.97 -0.23 7.54 0.00 -1.85 -0.80 119.26 126.49 2kup h ALA 94 Ca 0.02 0.08 -0.15 0.00 0.00 0.00 0.00 54.91 54.85 2kup h ALA 94 Cb 1.14 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 2kup h ALA 94 CO 0.08 -0.38 -0.49 1.49 0.00 0.00 0.00 179.25 179.95 2kup h GLU 95 N 0.54 0.61 -0.68 0.00 4.81 -1.87 -1.41 114.58 116.57 2kup h GLU 95 Ca 0.59 -0.36 -0.08 0.00 -0.13 0.00 0.00 59.36 59.39 2kup h GLU 95 Cb 1.25 0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.63 2kup h GLU 95 CO -0.36 0.96 0.12 0.93 -0.73 0.00 0.00 179.01 179.94 2kup h GLU 96 N 0.48 1.12 -0.20 1.92 5.08 -1.56 -0.07 114.58 121.35 2kup h GLU 96 Ca 0.02 -0.30 -0.00 0.00 -1.00 0.00 0.00 59.36 58.09 2kup h GLU 96 Cb 1.03 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 30.13 2kup h GLU 96 CO 0.10 1.02 0.11 0.82 -1.00 0.00 0.00 179.01 180.06 2kup h ILE 97 N 1.05 1.09 -0.56 3.13 2.04 -1.24 -0.88 117.51 122.14 2kup h ILE 97 Ca 0.21 -0.24 0.02 0.00 1.00 0.00 0.00 64.86 65.85 2kup h ILE 97 Cb 0.43 0.89 -0.03 0.00 -0.74 0.00 0.00 36.82 37.37 2kup h ILE 97 CO 0.01 0.09 0.35 0.15 0.00 0.00 0.00 178.15 178.75 2kup h PHE 98 N 0.23 0.66 -0.14 1.37 3.57 -1.04 0.05 116.94 121.65 2kup h PHE 98 Ca 0.07 0.02 -0.13 0.00 3.53 0.00 0.00 57.97 61.46 2kup h PHE 98 Cb 0.04 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 38.55 2kup h PHE 98 CO -0.04 0.40 -0.47 -0.91 -2.23 0.00 0.00 178.31 175.06 2kup h ASN 99 N 0.71 0.37 -0.05 0.41 2.35 -0.93 -3.08 115.58 115.36 2kup h ASN 99 Ca 0.21 -0.17 -0.21 0.00 -0.55 0.00 0.00 56.30 55.58 2kup h ASN 99 Cb -0.03 -0.10 0.01 0.00 0.05 0.00 0.00 38.32 38.25 2kup h ASN 99 CO -0.07 0.78 -0.78 0.25 -1.65 0.00 0.00 177.43 175.96 2kup h LEU 100 N 0.28 0.78 -0.08 1.61 6.46 -0.88 -3.24 115.31 120.24 2kup h LEU 100 Ca 0.02 -0.70 0.04 0.00 -0.12 0.00 0.00 57.88 57.12 2kup h LEU 100 Cb 0.93 -0.24 -0.06 0.00 -0.73 0.00 0.00 40.66 40.57 2kup h LEU 100 CO 0.08 1.37 -0.32 -0.07 -0.62 0.00 0.00 178.44 178.88 2kup h LEU 101 N 0.26 -0.98 -2.14 2.25 3.38 -0.98 -1.97 115.31 115.13 2kup h LEU 101 Ca -0.08 0.14 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 2kup h LEU 101 Cb 1.44 0.41 -0.00 0.00 0.09 0.00 0.00 40.66 42.60 2kup h LEU 101 CO 0.16 -0.37 -0.07 0.06 0.09 0.00 0.00 178.44 178.31 2kup h GLN 102 N -0.43 0.00 0.00 1.13 3.07 -1.66 0.11 115.11 117.34 2kup h GLN 102 Ca 0.08 0.00 -0.08 0.00 0.09 0.00 0.00 58.65 58.74 2kup h GLN 102 Cb 0.55 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.10 2kup h GLN 102 CO -0.32 0.07 -0.37 0.22 0.09 0.00 0.00 178.83 178.52 2kup h ASP 103 N 0.00 0.00 0.06 0.06 3.58 -1.38 -2.26 116.42 116.48 2kup h ASP 103 Ca -0.00 0.00 -0.38 0.00 0.42 0.00 0.00 57.03 57.07 2kup h ASP 103 Cb 0.18 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.18 2kup h ASP 103 CO 0.01 0.37 -2.28 0.18 -2.88 0.00 0.00 179.24 174.64 2kup n LEU 104 N -4.01 2.69 0.15 2.28 4.77 -0.80 -4.44 117.00 117.64 2kup n LEU 104 Ca -0.02 0.01 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 2kup n LEU 104 Cb 0.41 -0.91 0.24 0.00 -2.33 0.00 0.00 43.42 40.83 2kup n LEU 104 CO 0.38 0.88 0.58 0.24 -1.33 0.00 0.00 177.39 178.14 2kup h MET 105 N 0.03 0.00 0.00 3.23 2.86 -1.04 -2.69 114.93 117.31 2kup h MET 105 Ca -0.51 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.13 2kup h MET 105 Cb 1.97 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.63 2kup h MET 105 CO -0.01 0.53 0.00 -0.56 1.06 0.00 0.00 176.91 177.92 2kup h GLN 106 N 0.00 0.00 0.00 1.72 3.07 -1.62 -2.92 115.11 115.36 2kup h GLN 106 Ca -0.01 0.00 -0.07 0.00 0.09 0.00 0.00 58.65 58.66 2kup h GLN 106 Cb 0.95 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.50 2kup h GLN 106 CO 0.07 0.00 -0.35 0.00 0.09 0.00 0.00 178.83 178.64 2kup n ASN 108 N -3.57 -4.19 -4.75 0.00 3.02 -1.11 -4.85 115.26 99.81 2kup n ASN 108 Ca -0.00 -0.75 -0.41 0.00 -0.03 0.00 0.00 54.58 53.38 2kup n ASN 108 Cb 0.48 -3.39 -0.02 0.00 -0.61 0.00 0.00 39.78 36.24 2kup n ASN 108 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 2kup s SER 109 N -3.15 6.39 -0.10 6.41 0.15 -1.26 -4.95 113.70 117.19 2kup s SER 109 Ca 0.63 2.93 -0.12 0.00 0.70 0.00 0.00 55.95 60.10 2kup s SER 109 Cb -0.33 -2.63 -0.27 0.00 -1.71 0.00 0.00 66.02 61.07 2kup s SER 109 CO 0.78 -0.90 0.50 0.40 1.20 0.00 0.00 173.24 175.22 2kup h ILE 110 N 3.41 0.85 0.00 6.45 5.03 -1.94 -3.40 117.51 127.90 2kup h ILE 110 Ca -0.47 -2.40 0.00 0.00 -0.12 0.00 0.00 64.86 61.87 2kup h ILE 110 Cb 1.22 2.63 0.00 0.00 -3.03 0.00 0.00 36.82 37.63 2kup h ILE 110 CO 0.80 0.80 0.00 0.59 -0.68 0.00 0.00 178.15 179.65 2kup n ASN 111 N -3.70 0.43 -0.45 1.72 4.13 -1.26 -1.26 115.26 114.87 2kup n ASN 111 Ca -0.28 0.60 0.11 0.00 1.68 0.00 0.00 54.58 56.69 2kup n ASN 111 Cb 0.99 -0.70 0.43 0.00 -1.54 0.00 0.00 39.78 38.97 2kup n ASN 111 CO 0.00 0.00 0.00 1.33 0.28 0.00 0.00 177.26 178.87 2kup n VAL 112 N -1.97 0.15 -4.34 2.41 0.24 -1.26 -4.95 118.33 108.61 2kup n VAL 112 Ca 0.03 -0.28 -0.20 0.00 -2.04 0.00 0.00 64.34 61.85 2kup n VAL 112 Cb 0.22 0.27 -0.07 0.00 -1.47 0.00 0.00 33.84 32.79 2kup n VAL 112 CO 0.00 0.00 0.00 0.23 -2.14 0.00 0.00 176.83 174.92 2kup n MET 113 N 0.11 0.46 -1.90 7.34 2.81 -0.39 -4.95 117.12 120.59 2kup n MET 113 Ca 0.16 -3.18 -0.30 0.00 -1.81 0.00 0.00 57.70 52.57 2kup n MET 113 Cb 0.29 2.29 0.16 0.00 -0.71 0.00 0.00 33.22 35.24 2kup n MET 113 CO 0.00 0.00 0.00 -1.83 1.51 0.00 0.00 175.97 175.65 2kup s GLU 114 N -3.35 0.99 0.48 0.03 -1.05 -1.26 -5.00 118.70 109.53 2kup s GLU 114 Ca 0.31 -0.25 -0.24 0.00 -0.15 0.00 0.00 54.97 54.64 2kup s GLU 114 Cb 0.02 -1.87 -0.08 0.00 -0.44 0.00 0.00 34.13 31.76 2kup s GLU 114 CO 0.22 -2.21 1.34 -0.85 0.95 0.00 0.00 175.26 174.72 2kup n GLU 115 N -3.66 1.94 -1.41 -4.83 0.28 -1.26 -4.97 120.64 106.72 2kup n GLU 115 Ca 0.13 0.70 -0.31 0.00 -0.16 0.00 0.00 57.16 57.51 2kup n GLU 115 Cb 0.60 -2.52 0.07 0.00 1.43 0.00 0.00 31.44 31.02 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 -2.51 2.49 -0.08 3.44 0.04 -1.26 -5.07 135.00 132.06 2kup s PRO 116 Ca 0.65 1.16 0.03 0.00 0.04 0.00 0.00 61.00 62.88 2kup s PRO 116 Cb -0.46 -1.93 -0.02 0.00 0.04 0.00 0.00 34.50 32.14 2kup s PRO 116 CO 0.55 -1.46 -0.18 0.54 0.04 0.00 0.00 177.00 176.49 2kup s VAL 117 N -2.84 2.66 -0.22 -0.36 0.11 -1.26 -5.11 120.40 113.38 2kup s VAL 117 Ca 0.61 -0.84 -0.22 0.00 -2.93 0.00 0.00 61.98 58.60 2kup s VAL 117 Cb -0.17 -2.04 -0.02 0.00 -1.53 0.00 0.00 36.38 32.62 2kup s VAL 117 CO 0.53 0.56 0.69 -0.63 -3.33 0.00 0.00 175.10 172.93 2kup s ILE 118 N -0.18 4.96 -0.47 7.04 1.09 -1.26 -5.03 121.20 127.34 2kup s ILE 118 Ca -0.01 1.30 -0.22 0.00 -1.10 0.00 0.00 60.65 60.61 2kup s ILE 118 Cb -0.13 -4.00 0.03 0.00 -1.06 0.00 0.00 42.46 37.30 2kup s ILE 118 CO 0.03 0.04 0.77 -0.63 -0.10 0.00 0.00 174.94 175.06 2kup s ILE 119 N 2.27 4.66 0.39 2.92 1.01 -1.26 -4.94 121.20 126.25 2kup s ILE 119 Ca 0.30 0.26 0.10 0.00 0.00 0.00 0.00 60.65 61.31 2kup s ILE 119 Cb -0.16 -4.34 0.17 0.00 0.01 0.00 0.00 42.46 38.15 2kup s ILE 119 CO 0.10 -0.77 1.94 0.00 0.00 0.00 0.00 174.94 176.20 2kup h THR 120 N 5.96 1.16 -3.59 2.92 1.03 -2.08 -3.38 112.91 114.93 2kup h THR 120 Ca -0.25 -0.70 -0.63 0.00 -0.01 0.00 0.00 66.41 64.81 2kup h THR 120 Cb 1.09 1.15 -0.14 0.00 -1.07 0.00 0.00 68.15 69.18 2kup h THR 120 CO 0.97 0.22 0.24 -0.60 -0.01 0.00 0.00 175.52 176.35 2kup s ARG 121 N -4.80 3.46 0.13 0.00 6.06 -1.26 -5.02 118.95 117.52 2kup s ARG 121 Ca -0.06 -0.11 -0.17 0.00 -2.50 0.00 0.00 55.73 52.89 2kup s ARG 121 Cb 0.16 -3.90 0.04 0.00 0.06 0.00 0.00 34.95 31.30 2kup s ARG 121 CO 0.73 -0.98 0.43 0.54 -2.50 0.00 0.00 175.30 173.52 2kup s ASN 122 N 1.99 -0.28 0.06 -2.12 2.20 -1.26 -5.19 114.94 110.34 2kup s ASN 122 Ca 0.27 -0.27 -0.28 0.00 -0.94 0.00 0.00 52.86 51.64 2kup s ASN 122 Cb -0.13 0.49 0.10 0.00 -2.00 0.00 0.00 41.25 39.71 2kup s ASN 122 CO 0.19 -0.87 1.16 -0.55 -2.94 0.00 0.00 177.10 174.09 2kup s SER 123 N -2.80 -0.09 -0.09 3.54 0.15 -1.26 -5.20 113.70 107.95 2kup s SER 123 Ca 0.03 -0.27 -0.27 0.00 0.70 0.00 0.00 55.95 56.14 2kup s SER 123 Cb 0.01 0.30 0.06 0.00 -1.71 0.00 0.00 66.02 64.68 2kup s SER 123 CO -0.12 -0.55 0.62 -1.38 1.20 0.00 0.00 173.24 173.01 2kup s HIS 124 N -2.69 -0.61 0.85 3.44 -3.43 -1.26 -5.18 115.29 106.41 2kup s HIS 124 Ca 0.15 1.16 -0.12 0.00 -0.80 0.00 0.00 55.06 55.45 2kup s HIS 124 Cb 0.02 0.33 0.10 0.00 -1.43 0.00 0.00 32.58 31.60 2kup s HIS 124 CO -0.01 -0.51 1.11 -1.25 -2.00 0.00 0.00 174.74 172.08 2kup s PRO 125 N -0.84 1.63 -0.06 -0.38 0.04 -1.26 -5.09 135.00 129.05 2kup s PRO 125 Ca -0.09 0.53 0.00 0.00 0.04 0.00 0.00 61.00 61.48 2kup s PRO 125 Cb -0.02 -1.88 0.02 0.00 0.04 0.00 0.00 34.50 32.67 2kup s PRO 125 CO 0.07 -1.91 -0.04 0.00 0.04 0.00 0.00 177.00 175.16 2kup s ALA 126 N -3.18 0.74 -0.04 8.56 0.00 -1.26 -5.14 121.76 121.43 2kup s ALA 126 Ca 0.62 -0.11 -0.11 0.00 0.00 0.00 0.00 51.96 52.36 2kup s ALA 126 Cb -0.15 -0.54 0.02 0.00 0.00 0.00 0.00 23.12 22.45 2kup s ALA 126 CO 0.54 -0.15 0.25 -1.21 0.00 0.00 0.00 175.76 175.20 2kup s GLU 127 N 1.22 0.49 -0.24 0.00 0.41 -1.26 -5.18 118.70 114.14 2kup s GLU 127 Ca -0.06 -0.02 -0.14 0.00 -0.41 0.00 0.00 54.97 54.34 2kup s GLU 127 Cb -0.14 0.22 0.07 0.00 -1.78 0.00 0.00 34.13 32.50 2kup s GLU 127 CO -0.02 -0.11 0.59 -1.17 -0.49 0.00 0.00 175.26 174.06 2kup s LEU 128 N -0.76 -0.59 0.64 1.80 2.96 -1.26 -5.18 118.68 116.29 2kup s LEU 128 Ca -0.09 1.27 -0.06 0.00 -0.22 0.00 0.00 54.13 55.04 2kup s LEU 128 Cb -0.04 2.00 0.03 0.00 0.50 0.00 0.00 46.19 48.68 2kup s LEU 128 CO 0.02 -0.22 0.95 1.51 -1.32 0.00 0.00 176.35 177.29 2kup s ASP 129 N 1.40 5.31 0.04 3.68 -4.77 -1.26 -5.13 116.67 115.94 2kup s ASP 129 Ca -0.09 0.64 0.07 0.00 -3.30 0.00 0.00 52.55 49.87 2kup s ASP 129 Cb -0.06 -1.50 -0.02 0.00 -1.09 0.00 0.00 42.92 40.25 2kup s ASP 129 CO -0.15 -1.27 -0.20 -1.48 0.70 0.00 0.00 175.17 172.77 2kup s LEU 130 N -5.10 2.16 0.62 2.11 0.05 -1.26 -5.15 118.68 112.11 2kup s LEU 130 Ca 0.56 -0.52 -0.11 0.00 0.05 0.00 0.00 54.13 54.12 2kup s LEU 130 Cb -0.11 -0.95 -0.04 0.00 -2.05 0.00 0.00 46.19 43.04 2kup s LEU 130 CO 0.45 0.15 1.02 -2.16 -0.55 0.00 0.00 176.35 175.26 2kup s PRO 131 N -1.16 3.56 0.14 1.48 0.04 -1.26 -5.11 135.00 132.69 2kup s PRO 131 Ca 0.07 0.70 -0.20 0.00 0.04 0.00 0.00 61.00 61.61 2kup s PRO 131 Cb -0.09 -2.10 0.05 0.00 0.04 0.00 0.00 34.50 32.41 2kup s PRO 131 CO 0.02 -0.57 0.50 -0.98 0.04 0.00 0.00 177.00 176.01 2kup s ARG 132 N -5.16 1.18 -0.14 4.56 1.70 -1.26 -5.19 118.95 114.64 2kup s ARG 132 Ca 0.55 -0.59 -0.30 0.00 -0.47 0.00 0.00 55.73 54.92 2kup s ARG 132 Cb -0.11 0.53 0.10 0.00 -0.57 0.00 0.00 34.95 34.90 2kup s ARG 132 CO 0.53 -0.49 0.85 0.00 -1.08 0.00 0.00 175.30 175.11 2kup s ALA 133 N -3.78 -1.86 1.01 7.88 0.00 -1.26 -5.19 121.76 118.57 2kup s ALA 133 Ca 0.02 1.55 -0.16 0.00 0.00 0.00 0.00 51.96 53.37 2kup s ALA 133 Cb 0.00 -0.54 0.20 0.00 0.00 0.00 0.00 23.12 22.78 2kup s ALA 133 CO -0.12 -0.33 1.21 -1.25 0.00 0.00 0.00 175.76 175.27 2kup s PRO 134 N -0.88 0.30 -0.16 0.00 0.04 -1.26 -5.10 135.00 127.94 2kup s PRO 134 Ca -0.05 -0.13 -0.00 0.00 0.04 0.00 0.00 61.00 60.86 2kup s PRO 134 Cb -0.01 -1.78 0.04 0.00 0.04 0.00 0.00 34.50 32.79 2kup s PRO 134 CO 0.04 -2.68 -0.07 1.14 0.04 0.00 0.00 177.00 175.47 2kup s GLN 135 N -5.61 1.60 0.23 4.56 -2.07 -1.26 -5.14 119.66 111.98 2kup s GLN 135 Ca 0.70 -0.53 -0.30 0.00 -1.82 0.00 0.00 55.36 53.41 2kup s GLN 135 Cb -0.08 -2.02 -0.09 0.00 -1.09 0.00 0.00 33.01 29.73 2kup s GLN 135 CO 0.54 -0.40 0.98 -1.25 -1.32 0.00 0.00 175.29 173.84 2kup s PRO 136 N 1.60 4.78 0.68 9.60 0.04 -1.26 -5.05 135.00 145.39 2kup s PRO 136 Ca 0.01 1.56 -0.11 0.00 0.04 0.00 0.00 61.00 62.50 2kup s PRO 136 Cb -0.15 -3.27 -0.00 0.00 0.04 0.00 0.00 34.50 31.12 2kup s PRO 136 CO -0.08 0.40 1.05 -1.25 0.04 0.00 0.00 177.00 177.17 2kup s PRO 137 N -1.06 3.07 -0.23 0.56 0.04 -1.26 -5.10 135.00 131.03 2kup s PRO 137 Ca 0.43 0.92 -0.15 0.00 0.04 0.00 0.00 61.00 62.24 2kup s PRO 137 Cb -0.27 -2.01 0.07 0.00 0.04 0.00 0.00 34.50 32.33 2kup s PRO 137 CO 0.34 -0.99 0.56 1.21 0.04 0.00 0.00 177.00 178.16 2kup s ASN 138 N -3.85 -0.71 -0.26 6.66 3.84 -1.26 -5.17 114.94 114.19 2kup s ASN 138 Ca 0.58 1.21 -0.21 0.00 0.21 0.00 0.00 52.86 54.65 2kup s ASN 138 Cb -0.13 1.12 0.07 0.00 -0.55 0.00 0.00 41.25 41.76 2kup s ASN 138 CO 0.54 -0.21 0.68 0.00 -2.79 0.00 0.00 177.10 175.32 2kup s ALA 139 N 1.23 -1.75 -0.28 1.71 0.00 -1.26 -5.17 121.76 116.23 2kup s ALA 139 Ca -0.07 2.12 -0.17 0.00 0.00 0.00 0.00 51.96 53.83 2kup s ALA 139 Cb -0.06 -1.24 0.10 0.00 0.00 0.00 0.00 23.12 21.92 2kup s ALA 139 CO -0.12 -0.34 0.79 -1.17 0.00 0.00 0.00 175.76 174.91 2kup s LEU 140 N 0.88 -0.79 -0.02 0.00 2.96 -1.26 -5.18 118.68 115.27 2kup s LEU 140 Ca -0.04 1.28 -0.03 0.00 -0.22 0.00 0.00 54.13 55.13 2kup s LEU 140 Cb -0.05 2.19 0.00 0.00 0.50 0.00 0.00 46.19 48.83 2kup s LEU 140 CO -0.07 -0.20 0.06 -0.83 -1.32 0.00 0.00 176.35 173.98 2kup s GLY 141 N 1.41 0.01 0.05 7.98 0.00 -1.26 -5.17 107.32 110.34 2kup s GLY 141 Ca -0.09 0.02 -0.27 0.00 0.00 0.00 0.00 44.72 44.39 2kup s GLY 141 CO -0.17 -0.03 0.77 -0.47 0.00 0.00 0.00 173.10 173.20 2kup s TYR 142 N -0.40 -0.45 0.05 1.90 5.04 -1.26 -5.20 117.35 117.04 2kup s TYR 142 Ca -0.05 0.35 0.00 0.00 -2.44 0.00 0.00 57.07 54.94 2kup s TYR 142 Cb -0.03 0.53 -0.03 0.00 0.35 0.00 0.00 41.96 42.78 2kup s TYR 142 CO 0.00 -0.66 -0.04 0.95 -1.34 0.00 0.00 175.55 174.46 2kup s THR 143 N -3.10 0.30 0.05 4.34 -4.23 -1.26 -5.18 115.64 106.55 2kup s THR 143 Ca 0.02 -1.51 -0.05 0.00 -1.18 0.00 0.00 61.69 58.96 2kup s THR 143 Cb -0.01 -1.11 -0.01 0.00 1.34 0.00 0.00 72.50 72.71 2kup s THR 143 CO -0.09 -0.78 0.09 0.68 -0.54 0.00 0.00 174.62 173.99 2kup s VAL 144 N -2.95 0.15 -0.11 2.29 -7.23 -1.26 -5.17 120.40 106.12 2kup s VAL 144 Ca -0.00 -1.21 -0.01 0.00 -1.81 0.00 0.00 61.98 58.95 2kup s VAL 144 Cb 0.01 -1.06 -0.03 0.00 0.56 0.00 0.00 36.38 35.86 2kup s VAL 144 CO -0.06 -0.67 -0.07 -0.44 -0.31 0.00 0.00 175.10 173.55 2kup s SER 145 N -2.36 4.56 0.00 4.85 0.01 -1.26 -5.40 113.70 114.10 2kup s SER 145 Ca -0.02 -0.13 0.00 0.00 1.31 0.00 0.00 55.95 57.12 2kup s SER 145 Cb 0.01 -1.47 0.00 0.00 0.21 0.00 0.00 66.02 64.77 2kup s SER 145 CO -0.06 0.25 0.00 -0.24 0.41 0.00 0.00 173.24 173.60