#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 -0.27 0.18 1.61 0.15 -1.26 -5.20 113.70 108.91 2kup s SER 2 Ca 0.00 -0.38 -0.24 0.00 0.70 0.00 0.00 55.95 56.03 2kup s SER 2 Cb 0.00 0.57 0.06 0.00 -1.71 0.00 0.00 66.02 64.94 2kup s SER 2 CO 0.00 -1.02 0.93 -0.55 1.20 0.00 0.00 173.24 173.79 2kup s SER 3 N -2.86 -0.17 0.00 5.45 0.15 -1.26 -5.17 113.70 109.84 2kup s SER 3 Ca 0.10 -0.46 0.00 0.00 0.70 0.00 0.00 55.95 56.28 2kup s SER 3 Cb -0.03 0.53 0.00 0.00 -1.71 0.00 0.00 66.02 64.81 2kup s SER 3 CO 0.01 -0.99 0.00 0.61 1.20 0.00 0.00 173.24 174.07 2kup n GLY 4 N -0.48 3.42 3.41 9.45 0.00 -1.26 -5.17 105.19 114.56 2kup n GLY 4 Ca -0.06 -1.09 0.02 0.00 0.00 0.00 0.00 46.02 44.88 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 0.00 -0.77 -0.03 1.61 0.15 -1.26 -5.19 113.70 108.21 2kup s SER 5 Ca 0.00 0.93 -0.30 0.00 0.70 0.00 0.00 55.95 57.28 2kup s SER 5 Cb 0.00 1.83 0.11 0.00 -1.71 0.00 0.00 66.02 66.25 2kup s SER 5 CO 0.00 -0.15 0.99 -0.55 1.20 0.00 0.00 173.24 174.73 2kup s SER 6 N 2.65 -0.28 0.26 5.45 0.15 -1.26 -5.17 113.70 115.50 2kup s SER 6 Ca -0.01 -0.05 -0.20 0.00 0.70 0.00 0.00 55.95 56.40 2kup s SER 6 Cb -0.09 0.33 -0.09 0.00 -1.71 0.00 0.00 66.02 64.46 2kup s SER 6 CO -0.17 -0.54 0.77 -0.83 1.20 0.00 0.00 173.24 173.66 2kup s GLY 7 N -2.48 2.59 0.26 9.45 0.00 -1.26 -5.01 107.32 110.87 2kup s GLY 7 Ca 0.07 0.21 0.03 0.00 0.00 0.00 0.00 44.72 45.03 2kup s GLY 7 CO -0.07 0.55 1.64 1.41 0.00 0.00 0.00 173.10 176.64 2kup h LEU 8 N 3.12 0.38 -7.00 0.66 -0.00 -2.07 -3.46 115.31 106.94 2kup h LEU 8 Ca -0.48 -0.17 0.16 0.00 -0.00 0.00 0.00 57.88 57.39 2kup h LEU 8 Cb 1.19 -0.11 -0.29 0.00 -0.00 0.00 0.00 40.66 41.45 2kup h LEU 8 CO 0.65 0.77 0.76 0.54 -0.00 0.00 0.00 178.44 181.16 2kup s ASN 9 N -6.87 -0.18 -0.40 -0.43 2.20 -1.26 -5.12 114.94 102.89 2kup s ASN 9 Ca -0.05 0.30 0.10 0.00 -0.94 0.00 0.00 52.86 52.26 2kup s ASN 9 Cb 0.13 0.29 0.31 0.00 -2.00 0.00 0.00 41.25 39.98 2kup s ASN 9 CO 0.79 -0.09 0.75 0.54 -2.94 0.00 0.00 177.10 176.16 2kup n ARG 10 N 1.43 0.89 -3.92 3.55 1.74 -1.26 -5.11 116.66 113.98 2kup n ARG 10 Ca -0.09 -2.98 -0.09 0.00 -0.77 0.00 0.00 57.85 53.92 2kup n ARG 10 Cb 0.57 -1.45 -0.06 0.00 -1.02 0.00 0.00 32.46 30.50 2kup n ARG 10 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2kup s ASP 11 N -1.86 -0.05 0.33 0.55 1.01 -1.26 -5.16 116.67 110.23 2kup s ASP 11 Ca 0.35 -0.80 -0.29 0.00 0.71 0.00 0.00 52.55 52.53 2kup s ASP 11 Cb 0.28 0.49 -0.10 0.00 1.01 0.00 0.00 42.92 44.60 2kup s ASP 11 CO -0.10 -0.97 1.36 -0.94 0.21 0.00 0.00 175.17 174.73 2kup s SER 12 N -2.96 6.68 -0.04 0.27 1.04 -1.26 -4.92 113.70 112.51 2kup s SER 12 Ca 0.17 2.75 -0.31 0.00 0.48 0.00 0.00 55.95 59.04 2kup s SER 12 Cb 0.02 -2.65 -0.09 0.00 0.10 0.00 0.00 66.02 63.39 2kup s SER 12 CO 0.01 -0.62 1.99 0.55 0.98 0.00 0.00 173.24 176.15 2kup n VAL 13 N 0.95 0.66 -1.60 5.02 3.14 -1.26 -4.99 118.33 120.25 2kup n VAL 13 Ca 0.01 -0.17 -0.31 0.00 -2.96 0.00 0.00 64.34 60.91 2kup n VAL 13 Cb 0.41 -2.21 0.05 0.00 -1.06 0.00 0.00 33.84 31.02 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 4.65 2.98 0.64 1.45 0.04 -1.26 -4.96 135.00 138.55 2kup s PRO 14 Ca 0.92 0.96 0.39 0.00 0.04 0.00 0.00 61.00 63.31 2kup s PRO 14 Cb -0.50 -2.00 2.20 0.00 0.04 0.00 0.00 34.50 34.24 2kup s PRO 14 CO 0.44 -1.07 2.33 -0.44 0.04 0.00 0.00 177.00 178.31 2kup h ASP 15 N -0.66 0.00 -0.11 6.66 5.19 -1.94 -3.08 116.42 122.48 2kup h ASP 15 Ca -0.44 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.97 2kup h ASP 15 Cb 1.21 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.72 2kup h ASP 15 CO 0.57 0.00 0.00 -0.46 -3.12 0.00 0.00 179.24 176.23 2kup n ASN 16 N -3.39 3.00 -4.59 6.45 0.23 -1.26 -3.51 115.26 112.19 2kup n ASN 16 Ca -0.03 -3.05 -0.42 0.00 -0.53 0.00 0.00 54.58 50.56 2kup n ASN 16 Cb 0.07 -0.47 0.01 0.00 -2.08 0.00 0.00 39.78 37.31 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 -1.03 1.01 0.40 -2.53 -0.00 -1.17 -4.89 115.22 107.01 2kup n HIS 17 Ca 0.18 0.58 0.05 0.00 0.46 0.00 0.00 57.72 59.00 2kup n HIS 17 Cb 0.74 -2.21 0.23 0.00 -0.12 0.00 0.00 29.99 28.64 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 0.27 0.04 0.00 1.57 -0.04 -1.26 -3.35 135.00 132.23 2kup n PRO 18 Ca 0.10 0.28 0.00 0.00 -0.04 0.00 0.00 63.50 63.84 2kup n PRO 18 Cb 0.38 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.34 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 -1.44 0.00 -5.06 0.52 -2.24 -1.26 -5.04 114.28 99.76 2kup n THR 19 Ca 0.03 -0.07 -0.32 0.00 -2.27 0.00 0.00 64.05 61.42 2kup n THR 19 Cb 0.11 0.45 -0.16 0.00 -2.10 0.00 0.00 70.33 68.63 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 -0.88 3.02 -0.20 -0.78 3.01 -1.21 -2.93 119.74 119.76 2kup s LYS 20 Ca 0.00 -0.81 -0.00 0.00 -1.01 0.00 0.00 55.97 54.15 2kup s LYS 20 Cb 0.00 -2.38 0.05 0.00 -1.01 0.00 0.00 37.83 34.48 2kup s LYS 20 CO 0.00 0.27 -0.06 -0.06 0.51 0.00 0.00 175.35 176.01 2kup s PHE 21 N 0.16 2.01 0.14 3.18 0.40 0.08 -3.15 117.98 120.80 2kup s PHE 21 Ca -0.11 -1.38 -0.31 0.00 -0.60 0.00 0.00 56.93 54.54 2kup s PHE 21 Cb -0.16 -1.44 -0.08 0.00 0.51 0.00 0.00 43.02 41.85 2kup s PHE 21 CO 0.06 -0.69 1.34 0.15 0.70 0.00 0.00 175.22 176.78 2kup s LYS 22 N 1.53 4.36 0.14 0.44 1.02 -1.23 -0.68 119.74 125.32 2kup s LYS 22 Ca -0.02 2.03 -0.02 0.00 0.02 0.00 0.00 55.97 57.98 2kup s LYS 22 Cb -0.17 -3.24 -0.04 0.00 -0.52 0.00 0.00 37.83 33.87 2kup s LYS 22 CO -0.07 -0.34 0.09 0.14 -0.92 0.00 0.00 175.35 174.24 2kup s VAL 23 N 0.70 0.10 -0.07 3.17 -7.23 0.04 -4.85 120.40 112.26 2kup s VAL 23 Ca 0.61 -1.84 -0.01 0.00 -1.81 0.00 0.00 61.98 58.93 2kup s VAL 23 Cb -0.36 -2.02 0.03 0.00 0.56 0.00 0.00 36.38 34.58 2kup s VAL 23 CO 0.33 -0.43 -0.02 -0.89 -0.31 0.00 0.00 175.10 173.77 2kup s THR 24 N -4.04 0.52 0.12 5.32 2.01 -1.02 -1.24 115.64 117.31 2kup s THR 24 Ca 0.23 -0.01 -0.31 0.00 0.31 0.00 0.00 61.69 61.91 2kup s THR 24 Cb 0.07 -0.62 -0.09 0.00 0.01 0.00 0.00 72.50 71.87 2kup s THR 24 CO 0.02 0.27 1.61 0.21 -0.69 0.00 0.00 174.62 176.03 2kup s ASN 25 N 1.63 6.59 0.16 3.53 2.47 -0.04 -0.91 114.94 128.36 2kup s ASN 25 Ca 0.00 2.57 0.08 0.00 0.42 0.00 0.00 52.86 55.92 2kup s ASN 25 Cb -0.13 -2.58 -0.04 0.00 -1.45 0.00 0.00 41.25 37.05 2kup s ASN 25 CO -0.04 -0.85 -0.16 0.68 -3.72 0.00 0.00 177.10 173.00 2kup s VAL 26 N 1.81 1.66 0.00 -5.21 -7.23 -0.67 -1.67 120.40 109.08 2kup s VAL 26 Ca 0.72 -1.92 0.00 0.00 -1.81 0.00 0.00 61.98 58.97 2kup s VAL 26 Cb -0.42 -1.79 0.00 0.00 0.56 0.00 0.00 36.38 34.73 2kup s VAL 26 CO 0.32 -0.40 0.00 -0.90 -0.31 0.00 0.00 175.10 173.81 2kup n ASP 27 N 0.23 0.00 0.22 4.85 5.75 -1.02 -4.51 116.55 122.07 2kup n ASP 27 Ca -0.13 -0.79 0.05 0.00 -0.01 0.00 0.00 54.79 53.92 2kup n ASP 27 Cb 0.58 0.00 0.52 0.00 -1.03 0.00 0.00 41.12 41.18 2kup n ASP 27 CO 0.00 0.00 0.00 -0.78 -0.11 0.00 0.00 177.20 176.31 2kup h ASP 28 N 0.00 0.03 0.83 -1.12 3.58 -1.99 -2.48 116.42 115.26 2kup h ASP 28 Ca 0.00 -0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2kup h ASP 28 Cb 0.00 -0.01 0.00 0.00 1.72 0.00 0.00 39.33 41.04 2kup h ASP 28 CO 0.00 0.17 -0.21 -0.62 -2.88 0.00 0.00 179.24 175.70 2kup n GLU 29 N -4.36 0.02 -0.96 0.28 1.02 -1.26 -4.95 120.64 110.43 2kup n GLU 29 Ca -0.02 0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 2kup n GLU 29 Cb 0.21 -1.52 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 2kup n GLU 29 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2kup n GLY 30 N 1.49 0.45 3.81 0.62 0.00 -0.94 -5.07 105.19 105.55 2kup n GLY 30 Ca 0.06 -0.68 -0.33 0.00 0.00 0.00 0.00 46.02 45.07 2kup n GLY 30 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kup s VAL 31 N -2.00 4.18 -0.21 1.61 -7.23 -1.26 -4.77 120.40 110.71 2kup s VAL 31 Ca 0.00 1.37 -0.20 0.00 -1.81 0.00 0.00 61.98 61.33 2kup s VAL 31 Cb 0.00 -3.55 -0.02 0.00 0.56 0.00 0.00 36.38 33.36 2kup s VAL 31 CO 0.00 -0.28 0.62 -1.61 -0.31 0.00 0.00 175.10 173.52 2kup s GLU 32 N -3.18 4.18 -0.22 4.82 2.02 -1.26 -2.44 118.70 122.63 2kup s GLU 32 Ca 0.64 0.58 -0.12 0.00 0.02 0.00 0.00 54.97 56.08 2kup s GLU 32 Cb -0.12 -3.60 -0.09 0.00 0.10 0.00 0.00 34.13 30.43 2kup s GLU 32 CO 0.16 -0.28 -0.30 1.28 0.02 0.00 0.00 175.26 176.14 2kup n LEU 33 N 5.21 1.66 -3.73 1.80 4.77 -0.67 -5.03 117.00 120.99 2kup n LEU 33 Ca -0.01 0.28 -0.13 0.00 -0.03 0.00 0.00 56.01 56.12 2kup n LEU 33 Cb 0.50 -0.68 -0.09 0.00 -2.33 0.00 0.00 43.42 40.81 2kup n LEU 33 CO 0.43 0.34 0.07 -0.83 -1.33 0.00 0.00 177.39 176.07 2kup s GLY 34 N -5.31 -0.25 0.26 -0.72 0.00 -1.24 -5.04 107.32 95.02 2kup s GLY 34 Ca -0.31 0.80 -0.10 0.00 0.00 0.00 0.00 44.72 45.10 2kup s GLY 34 CO 0.40 0.61 0.59 -1.35 0.00 0.00 0.00 173.10 173.35 2kup s SER 35 N -0.52 6.64 0.27 1.64 1.04 -1.26 -0.86 113.70 120.65 2kup s SER 35 Ca -0.06 0.99 -0.21 0.00 0.48 0.00 0.00 55.95 57.14 2kup s SER 35 Cb -0.04 -2.25 0.03 0.00 0.10 0.00 0.00 66.02 63.86 2kup s SER 35 CO 0.03 -0.11 0.78 -0.83 0.98 0.00 0.00 173.24 174.08 2kup s GLY 36 N -2.40 -0.07 -0.20 7.32 0.00 -0.37 -4.16 107.32 107.44 2kup s GLY 36 Ca 0.49 -0.28 -0.02 0.00 0.00 0.00 0.00 44.72 44.91 2kup s GLY 36 CO 0.21 -0.04 -0.10 0.14 0.00 0.00 0.00 173.10 173.31 2kup s VAL 37 N -3.60 2.91 -0.01 1.40 1.01 0.44 -0.78 120.40 121.77 2kup s VAL 37 Ca 0.12 -0.65 -0.23 0.00 0.00 0.00 0.00 61.98 61.21 2kup s VAL 37 Cb -0.05 -2.29 -0.05 0.00 0.00 0.00 0.00 36.38 33.99 2kup s VAL 37 CO 0.07 0.47 0.69 -0.32 0.00 0.00 0.00 175.10 176.01 2kup s MET 38 N 1.35 4.42 -0.06 2.72 1.75 0.15 -1.12 119.30 128.52 2kup s MET 38 Ca 0.05 0.90 0.02 0.00 -1.25 0.00 0.00 55.69 55.41 2kup s MET 38 Cb -0.14 -3.39 0.01 0.00 2.84 0.00 0.00 34.83 34.16 2kup s MET 38 CO -0.06 0.23 -0.10 -2.00 -0.65 0.00 0.00 175.02 172.44 2kup s GLU 39 N 0.20 1.48 -0.30 4.11 2.12 0.10 -0.74 118.70 125.67 2kup s GLU 39 Ca 0.36 -0.34 -0.07 0.00 0.36 0.00 0.00 54.97 55.28 2kup s GLU 39 Cb -0.19 -1.26 0.01 0.00 0.26 0.00 0.00 34.13 32.95 2kup s GLU 39 CO 0.20 0.01 0.09 -0.51 -0.54 0.00 0.00 175.26 174.50 2kup s LEU 40 N 0.70 3.87 0.48 2.70 1.02 -1.15 -0.94 118.68 125.36 2kup s LEU 40 Ca -0.14 -0.67 0.06 0.00 0.02 0.00 0.00 54.13 53.40 2kup s LEU 40 Cb -0.15 -1.90 0.00 0.00 0.02 0.00 0.00 46.19 44.16 2kup s LEU 40 CO 0.03 -0.19 0.33 0.42 0.02 0.00 0.00 176.35 176.96 2kup s THR 41 N 1.52 2.02 -1.62 5.49 -4.23 -0.88 -4.91 115.64 113.02 2kup s THR 41 Ca 0.03 -1.53 0.00 0.00 -1.18 0.00 0.00 61.69 59.01 2kup s THR 41 Cb -0.17 -2.55 0.00 0.00 1.34 0.00 0.00 72.50 71.12 2kup s THR 41 CO 0.03 0.00 0.64 0.00 -0.54 0.00 0.00 174.62 174.75 2kup n GLN 42 N -1.57 0.79 0.00 3.99 6.02 -1.26 -3.80 117.38 121.56 2kup n GLN 42 Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.98 2kup n GLN 42 Cb 0.64 -1.15 0.00 0.00 1.02 0.00 0.00 30.24 30.75 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 -0.27 2.42 -3.67 1.08 2.88 -1.26 -5.08 113.62 109.72 2kup n SER 43 Ca 0.00 0.00 -0.01 0.00 -1.33 0.00 0.00 58.87 57.53 2kup n SER 43 Cb 0.07 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.53 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 -1.76 0.88 -0.00 -1.46 1.03 -1.25 -4.33 118.70 111.82 2kup s GLU 44 Ca 0.00 -0.50 -0.22 0.00 0.03 0.00 0.00 54.97 54.28 2kup s GLU 44 Cb 0.00 0.29 -0.05 0.00 -0.80 0.00 0.00 34.13 33.57 2kup s GLU 44 CO 0.00 -0.41 0.66 -0.51 -1.33 0.00 0.00 175.26 173.67 2kup s LEU 45 N -3.03 4.41 -0.03 1.83 1.43 -0.54 -2.07 118.68 120.68 2kup s LEU 45 Ca 0.14 1.24 0.02 0.00 -1.03 0.00 0.00 54.13 54.50 2kup s LEU 45 Cb 0.01 -3.03 0.01 0.00 0.03 0.00 0.00 46.19 43.21 2kup s LEU 45 CO 0.00 0.04 -0.07 -0.69 0.23 0.00 0.00 176.35 175.86 2kup s VAL 46 N 0.03 0.66 -0.20 -1.59 1.01 -0.12 -1.31 120.40 118.89 2kup s VAL 46 Ca 0.34 -0.27 -0.09 0.00 0.00 0.00 0.00 61.98 61.96 2kup s VAL 46 Cb -0.19 -0.61 -0.05 0.00 0.00 0.00 0.00 36.38 35.53 2kup s VAL 46 CO 0.19 0.22 0.11 -0.76 0.00 0.00 0.00 175.10 174.87 2kup s LEU 47 N 0.40 4.09 -0.24 3.92 1.43 -0.12 -0.72 118.68 127.43 2kup s LEU 47 Ca -0.06 0.17 -0.05 0.00 -1.03 0.00 0.00 54.13 53.17 2kup s LEU 47 Cb -0.10 -2.06 -0.01 0.00 0.03 0.00 0.00 46.19 44.06 2kup s LEU 47 CO 0.00 0.16 0.01 -1.00 0.23 0.00 0.00 176.35 175.76 2kup s HIS 48 N 0.45 3.03 0.05 0.29 3.76 -0.28 -2.31 115.29 120.28 2kup s HIS 48 Ca 0.07 -0.85 0.09 0.00 -0.15 0.00 0.00 55.06 54.21 2kup s HIS 48 Cb -0.12 -2.16 -0.03 0.00 1.11 0.00 0.00 32.58 31.38 2kup s HIS 48 CO -0.01 -0.52 -0.24 -0.51 -0.85 0.00 0.00 174.74 172.61 2kup s LEU 49 N 1.51 2.27 -0.28 0.89 1.43 -1.21 -0.42 118.68 122.88 2kup s LEU 49 Ca 0.05 -0.55 -0.29 0.00 -1.03 0.00 0.00 54.13 52.31 2kup s LEU 49 Cb -0.15 -1.34 -0.02 0.00 0.03 0.00 0.00 46.19 44.71 2kup s LEU 49 CO -0.01 0.26 1.67 -2.28 0.23 0.00 0.00 176.35 176.22 2kup s HIS 50 N -0.84 2.01 0.00 0.29 5.65 -1.26 -3.88 115.29 117.27 2kup s HIS 50 Ca 0.12 0.58 0.00 0.00 0.25 0.00 0.00 55.06 56.02 2kup s HIS 50 Cb -0.10 -4.08 0.00 0.00 -1.18 0.00 0.00 32.58 27.22 2kup s HIS 50 CO 0.03 -2.85 0.00 0.54 -0.65 0.00 0.00 174.74 171.80 2kup n ARG 51 N 8.02 -1.63 0.00 2.88 5.12 -1.26 -4.84 116.66 124.95 2kup n ARG 51 Ca 0.20 0.41 0.00 0.00 -1.93 0.00 0.00 57.85 56.53 2kup n ARG 51 Cb 0.46 -4.90 0.00 0.00 -1.16 0.00 0.00 32.46 26.86 2kup n ARG 51 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 2kup n ARG 52 N 0.44 0.00 -3.87 5.56 3.00 -1.25 -5.14 116.66 115.40 2kup n ARG 52 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.85 57.77 2kup n ARG 52 Cb 0.41 -0.03 -0.01 0.00 0.00 0.00 0.00 32.46 32.82 2kup n ARG 52 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.63 176.42 2kup s GLU 53 N 0.00 1.88 -0.02 -0.14 2.02 -1.26 -5.09 118.70 116.08 2kup s GLU 53 Ca 0.00 -1.17 0.04 0.00 0.02 0.00 0.00 54.97 53.87 2kup s GLU 53 Cb 0.00 0.59 -0.01 0.00 0.10 0.00 0.00 34.13 34.81 2kup s GLU 53 CO 0.00 -0.85 -0.15 0.00 0.02 0.00 0.00 175.26 174.27 2kup s ALA 54 N -3.49 1.29 -0.03 5.21 0.00 -1.26 -3.28 121.76 120.19 2kup s ALA 54 Ca 0.14 -0.63 0.01 0.00 0.00 0.00 0.00 51.96 51.49 2kup s ALA 54 Cb -0.05 -0.37 0.02 0.00 0.00 0.00 0.00 23.12 22.72 2kup s ALA 54 CO 0.09 0.28 -0.04 0.08 0.00 0.00 0.00 175.76 176.17 2kup s VAL 55 N -0.19 0.48 0.01 0.00 1.01 -0.98 -4.99 120.40 115.75 2kup s VAL 55 Ca 0.02 -0.12 0.08 0.00 0.00 0.00 0.00 61.98 61.96 2kup s VAL 55 Cb -0.08 -0.50 -0.02 0.00 0.00 0.00 0.00 36.38 35.78 2kup s VAL 55 CO 0.00 0.20 -0.24 -0.13 0.00 0.00 0.00 175.10 174.93 2kup s ARG 56 N 0.72 1.80 -0.15 2.72 0.52 -1.26 -0.94 118.95 122.35 2kup s ARG 56 Ca -0.09 -0.94 -0.04 0.00 -0.52 0.00 0.00 55.73 54.14 2kup s ARG 56 Cb -0.12 -1.84 0.05 0.00 0.52 0.00 0.00 34.95 33.56 2kup s ARG 56 CO -0.00 0.49 0.06 -1.58 0.02 0.00 0.00 175.30 174.29 2kup s TRP 57 N -0.67 0.44 0.50 -0.53 0.51 -0.42 -4.25 118.94 114.52 2kup s TRP 57 Ca 0.10 -0.37 -0.22 0.00 -2.12 0.00 0.00 56.10 53.48 2kup s TRP 57 Cb -0.09 -0.76 -0.06 0.00 -0.81 0.00 0.00 33.47 31.74 2kup s TRP 57 CO 0.00 -0.48 1.24 -1.25 -0.51 0.00 0.00 176.95 175.95 2kup s PRO 58 N 2.05 3.48 0.55 4.98 0.04 -1.26 -1.47 135.00 143.37 2kup s PRO 58 Ca 0.02 1.94 0.24 0.00 0.04 0.00 0.00 61.00 63.23 2kup s PRO 58 Cb -0.15 -2.31 1.48 0.00 0.04 0.00 0.00 34.50 33.56 2kup s PRO 58 CO -0.08 -0.83 2.11 1.88 0.04 0.00 0.00 177.00 180.13 2kup h TYR 59 N 1.74 0.00 0.00 0.56 0.05 -1.95 -0.99 116.97 116.39 2kup h TYR 59 Ca -0.50 0.00 -0.03 0.00 0.05 0.00 0.00 58.73 58.25 2kup h TYR 59 Cb 1.27 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 39.01 2kup h TYR 59 CO 0.50 0.00 -0.14 -0.07 -1.05 0.00 0.00 178.16 177.40 2kup h LEU 60 N 0.00 0.00 -0.23 3.88 3.38 -1.93 -2.99 115.31 117.42 2kup h LEU 60 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 2kup h LEU 60 Cb 0.38 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.13 2kup h LEU 60 CO -0.00 0.14 -0.54 0.00 0.09 0.00 0.00 178.44 178.13 2kup s LEU 62 N -2.82 3.88 0.10 0.00 1.43 -1.13 -3.35 118.68 116.79 2kup s LEU 62 Ca 0.15 0.97 -0.09 0.00 -1.03 0.00 0.00 54.13 54.13 2kup s LEU 62 Cb 0.18 -3.54 -0.18 0.00 0.03 0.00 0.00 46.19 42.67 2kup s LEU 62 CO 0.68 -0.97 1.23 -0.09 0.23 0.00 0.00 176.35 177.43 2kup h ARG 63 N 8.43 0.55 -2.88 1.70 1.12 -1.38 -3.48 114.38 118.44 2kup h ARG 63 Ca -0.22 -0.62 0.03 0.00 -1.11 0.00 0.00 59.98 58.07 2kup h ARG 63 Cb 1.06 0.18 -0.10 0.00 -0.01 0.00 0.00 29.97 31.10 2kup h ARG 63 CO 1.05 1.23 0.26 -0.98 -3.11 0.00 0.00 179.97 178.43 2kup s ARG 64 N -3.24 1.36 -0.14 0.20 1.70 -1.25 -5.02 118.95 112.56 2kup s ARG 64 Ca -0.08 -0.60 -0.12 0.00 -0.47 0.00 0.00 55.73 54.46 2kup s ARG 64 Cb 0.08 0.56 0.04 0.00 -0.57 0.00 0.00 34.95 35.06 2kup s ARG 64 CO 0.90 -0.61 0.38 1.52 -1.08 0.00 0.00 175.30 176.41 2kup s TYR 65 N -3.70 -0.44 0.32 5.89 1.13 -1.26 -1.41 117.35 117.88 2kup s TYR 65 Ca 0.05 1.04 0.02 0.00 -1.41 0.00 0.00 57.07 56.77 2kup s TYR 65 Cb -0.02 0.16 -0.01 0.00 -1.10 0.00 0.00 41.96 40.99 2kup s TYR 65 CO -0.06 -0.22 0.38 0.41 -2.51 0.00 0.00 175.55 173.54 2kup n GLY 66 N 3.15 2.50 3.48 5.49 0.00 -0.96 -5.03 105.19 113.82 2kup n GLY 66 Ca -0.15 -1.71 -0.09 0.00 0.00 0.00 0.00 46.02 44.07 2kup n GLY 66 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2kup s TYR 67 N -3.13 0.17 0.33 1.61 1.13 -1.26 -3.68 117.35 112.52 2kup s TYR 67 Ca 0.31 -0.53 -0.10 0.00 -1.41 0.00 0.00 57.07 55.34 2kup s TYR 67 Cb 0.00 0.20 0.04 0.00 -1.10 0.00 0.00 41.96 41.10 2kup s TYR 67 CO 0.22 -0.88 0.61 -3.47 -2.51 0.00 0.00 175.55 169.53 2kup n ASP 68 N -0.31 -1.77 0.30 -0.18 2.03 -0.74 -4.99 116.55 110.89 2kup n ASP 68 Ca -0.07 -2.43 0.18 0.00 0.52 0.00 0.00 54.79 52.99 2kup n ASP 68 Cb 0.62 3.01 0.95 0.00 -0.72 0.00 0.00 41.12 44.98 2kup n ASP 68 CO 0.00 0.00 0.00 0.77 -1.92 0.00 0.00 177.20 176.05 2kup h SER 69 N 1.69 0.00 0.00 1.67 4.64 -1.97 -3.34 113.55 116.24 2kup h SER 69 Ca -0.27 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.05 2kup h SER 69 Cb 1.05 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.14 2kup h SER 69 CO 0.35 0.03 -0.01 -3.20 -0.87 0.00 0.00 176.83 173.13 2kup n ASN 70 N -3.29 0.00 -3.89 4.97 5.15 -1.26 -4.71 115.26 112.23 2kup n ASN 70 Ca -0.02 -1.02 -0.21 0.00 -0.60 0.00 0.00 54.58 52.72 2kup n ASN 70 Cb 0.17 -0.00 -0.17 0.00 -0.53 0.00 0.00 39.78 39.25 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 1.25 -0.06 1.20 1.98 -1.23 -0.98 118.68 120.84 2kup s LEU 71 Ca 0.00 -0.15 0.05 0.00 -2.89 0.00 0.00 54.13 51.14 2kup s LEU 71 Cb 0.00 -0.51 -0.01 0.00 0.66 0.00 0.00 46.19 46.32 2kup s LEU 71 CO 0.00 -0.07 -0.23 0.12 -1.89 0.00 0.00 176.35 174.28 2kup s PHE 72 N 1.09 2.49 0.07 5.38 5.36 -0.26 -1.79 117.98 130.31 2kup s PHE 72 Ca -0.08 -0.64 -0.18 0.00 -0.96 0.00 0.00 56.93 55.07 2kup s PHE 72 Cb -0.14 -1.62 0.04 0.00 -0.34 0.00 0.00 43.02 40.96 2kup s PHE 72 CO -0.01 -0.16 0.42 0.45 -1.46 0.00 0.00 175.22 174.46 2kup s SER 73 N -0.21 -0.29 0.01 6.13 0.15 -1.24 -0.49 113.70 117.76 2kup s SER 73 Ca -0.02 -0.10 -0.13 0.00 0.70 0.00 0.00 55.95 56.40 2kup s SER 73 Cb -0.13 0.45 0.02 0.00 -1.71 0.00 0.00 66.02 64.65 2kup s SER 73 CO 0.03 -0.74 0.29 0.72 1.20 0.00 0.00 173.24 174.74 2kup s PHE 74 N -2.96 -0.12 -0.12 3.44 -0.12 -1.13 -2.28 117.98 114.69 2kup s PHE 74 Ca -0.02 0.09 -0.01 0.00 -0.05 0.00 0.00 56.93 56.94 2kup s PHE 74 Cb 0.00 0.07 -0.02 0.00 -0.63 0.00 0.00 43.02 42.44 2kup s PHE 74 CO -0.06 -0.42 -0.09 -2.00 -0.05 0.00 0.00 175.22 172.60 2kup s GLU 75 N -1.83 3.28 0.04 1.99 2.12 -0.50 -2.54 118.70 121.26 2kup s GLU 75 Ca -0.10 -0.60 0.04 0.00 0.36 0.00 0.00 54.97 54.66 2kup s GLU 75 Cb -0.04 -2.70 -0.02 0.00 0.26 0.00 0.00 34.13 31.64 2kup s GLU 75 CO 0.01 0.35 -0.11 -1.12 -0.54 0.00 0.00 175.26 173.85 2kup s SER 76 N 0.03 1.28 0.71 -1.70 0.01 -0.49 -0.96 113.70 112.57 2kup s SER 76 Ca -0.02 -0.50 -0.03 0.00 1.31 0.00 0.00 55.95 56.71 2kup s SER 76 Cb -0.14 -0.04 0.10 0.00 0.21 0.00 0.00 66.02 66.16 2kup s SER 76 CO 0.03 -0.08 0.98 -0.83 0.41 0.00 0.00 173.24 173.76 2kup s GLY 77 N -1.36 1.76 0.13 3.44 0.00 -1.21 -1.92 107.32 108.16 2kup s GLY 77 Ca -0.03 -1.43 0.11 0.00 0.00 0.00 0.00 44.72 43.37 2kup s GLY 77 CO 0.01 -0.93 1.34 -0.96 0.00 0.00 0.00 173.10 172.56 2kup n ARG 78 N -2.84 0.06 0.07 2.90 -4.01 -1.26 -3.07 116.66 108.51 2kup n ARG 78 Ca 0.12 0.50 0.12 0.00 -1.04 0.00 0.00 57.85 57.55 2kup n ARG 78 Cb 0.60 -1.68 0.17 0.00 -3.04 0.00 0.00 32.46 28.51 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 -7.85 2.89 0.11 -1.94 -3.42 114.38 104.17 2kup h ARG 79 Ca 0.00 0.00 -0.44 0.00 0.10 0.00 0.00 59.98 59.64 2kup h ARG 79 Cb 0.07 0.00 0.17 0.00 1.11 0.00 0.00 29.97 31.32 2kup h ARG 79 CO 0.00 0.00 0.43 0.00 0.10 0.00 0.00 179.97 180.50 2kup h GLN 81 N -1.73 0.93 0.00 0.00 4.15 -1.92 -3.01 115.11 113.53 2kup h GLN 81 Ca -0.44 -0.06 -0.03 0.00 0.77 0.00 0.00 58.65 58.89 2kup h GLN 81 Cb 1.22 -0.21 -0.01 0.00 0.21 0.00 0.00 27.48 28.70 2kup h GLN 81 CO 0.34 0.61 -1.56 0.25 -1.93 0.00 0.00 178.83 176.54 2kup n THR 82 N -4.48 0.41 -3.02 2.39 -2.24 -1.26 -5.10 114.28 100.98 2kup n THR 82 Ca 0.12 -0.55 0.00 0.00 -2.27 0.00 0.00 64.05 61.35 2kup n THR 82 Cb 0.19 -0.22 0.00 0.00 -2.10 0.00 0.00 70.33 68.20 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 1.26 -1.90 3.73 3.38 0.00 -1.14 -4.96 105.19 105.56 2kup n GLY 83 Ca -0.04 -1.56 -0.42 0.00 0.00 0.00 0.00 46.02 44.00 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 -1.20 -4.53 119.66 117.76 2kup s GLN 84 Ca 0.00 2.20 0.00 0.00 -1.82 0.00 0.00 55.36 55.74 2kup s GLN 84 Cb 0.00 -3.18 0.00 0.00 -1.09 0.00 0.00 33.01 28.74 2kup s GLN 84 CO 0.00 -0.43 0.00 0.41 -1.32 0.00 0.00 175.29 173.95 2kup n GLY 85 N 2.97 -1.95 3.21 2.60 0.00 -0.81 -4.94 105.19 106.27 2kup n GLY 85 Ca 0.10 -1.35 -0.27 0.00 0.00 0.00 0.00 46.02 44.50 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 -2.34 1.62 -0.06 -0.61 1.01 -1.26 -1.40 121.20 118.15 2kup s ILE 86 Ca 0.00 -0.87 0.01 0.00 0.00 0.00 0.00 60.65 59.79 2kup s ILE 86 Cb 0.00 -1.35 0.02 0.00 0.01 0.00 0.00 42.46 41.14 2kup s ILE 86 CO 0.00 0.46 -0.07 -0.36 0.00 0.00 0.00 174.94 174.97 2kup s PHE 87 N -0.40 1.05 0.04 3.97 0.08 -1.05 -5.03 117.98 116.64 2kup s PHE 87 Ca 0.06 -0.37 0.06 0.00 0.12 0.00 0.00 56.93 56.79 2kup s PHE 87 Cb -0.09 -0.87 -0.02 0.00 -0.57 0.00 0.00 43.02 41.47 2kup s PHE 87 CO -0.00 -0.27 -0.17 0.00 -0.10 0.00 0.00 175.22 174.68 2kup s ALA 88 N 1.02 1.39 -0.02 5.36 0.00 -1.26 -2.85 121.76 125.40 2kup s ALA 88 Ca -0.09 -0.92 -0.00 0.00 0.00 0.00 0.00 51.96 50.95 2kup s ALA 88 Cb -0.14 -0.24 0.03 0.00 0.00 0.00 0.00 23.12 22.77 2kup s ALA 88 CO -0.00 0.28 0.03 -0.06 0.00 0.00 0.00 175.76 176.02 2kup s PHE 89 N -0.84 0.05 0.10 0.00 0.40 0.36 -1.67 117.98 116.37 2kup s PHE 89 Ca 0.04 0.15 -0.31 0.00 -0.60 0.00 0.00 56.93 56.21 2kup s PHE 89 Cb -0.08 -0.30 -0.08 0.00 0.51 0.00 0.00 43.02 43.07 2kup s PHE 89 CO 0.02 -0.11 1.53 0.15 0.70 0.00 0.00 175.22 177.51 2kup s LYS 90 N 1.29 4.24 -0.30 0.44 1.02 -0.09 -1.11 119.74 125.23 2kup s LYS 90 Ca -0.06 2.23 -0.09 0.00 0.02 0.00 0.00 55.97 58.07 2kup s LYS 90 Cb -0.13 -3.38 0.17 0.00 -0.52 0.00 0.00 37.83 33.97 2kup s LYS 90 CO -0.03 -0.61 0.79 0.00 -0.92 0.00 0.00 175.35 174.58 2kup n SER 92 N 5.34 0.00 -0.54 0.00 7.64 -1.26 -3.24 113.62 121.56 2kup n SER 92 Ca -0.07 -0.33 0.04 0.00 1.01 0.00 0.00 58.87 59.52 2kup n SER 92 Cb 0.51 -0.11 0.05 0.00 -1.01 0.00 0.00 64.21 63.66 2kup n SER 92 CO 0.00 0.00 0.00 -2.11 -3.01 0.00 0.00 175.04 169.92 2kup n ARG 93 N -1.11 0.45 -0.29 1.43 1.85 -1.26 -4.88 116.66 112.85 2kup n ARG 93 Ca 0.11 -1.72 0.20 0.00 -1.00 0.00 0.00 57.85 55.45 2kup n ARG 93 Cb 0.09 -0.77 0.49 0.00 -1.05 0.00 0.00 32.46 31.22 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 0.21 2.17 -0.40 2.89 0.00 -1.79 -0.96 119.26 121.37 2kup h ALA 94 Ca -0.03 0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.80 2kup h ALA 94 Cb 1.34 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.10 2kup h ALA 94 CO 0.01 -0.51 -0.22 1.49 0.00 0.00 0.00 179.25 180.02 2kup h GLU 95 N 0.44 0.81 -0.15 0.00 4.81 -1.90 -0.43 114.58 118.16 2kup h GLU 95 Ca 0.54 -0.33 -0.12 0.00 -0.13 0.00 0.00 59.36 59.32 2kup h GLU 95 Cb 1.29 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 30.63 2kup h GLU 95 CO -0.25 0.95 -0.43 0.93 -0.73 0.00 0.00 179.01 179.49 2kup h GLU 96 N 0.70 0.35 -0.17 1.92 4.39 -1.59 0.63 114.58 120.80 2kup h GLU 96 Ca 0.10 -0.18 -0.02 0.00 0.34 0.00 0.00 59.36 59.60 2kup h GLU 96 Cb 0.75 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.39 2kup h GLU 96 CO 0.06 0.72 0.04 0.82 -1.16 0.00 0.00 179.01 179.49 2kup h ILE 97 N 0.29 1.21 -0.74 3.13 2.04 -1.25 -2.20 117.51 120.00 2kup h ILE 97 Ca 0.02 -0.67 0.04 0.00 1.00 0.00 0.00 64.86 65.25 2kup h ILE 97 Cb 0.88 1.32 -0.05 0.00 -0.74 0.00 0.00 36.82 38.23 2kup h ILE 97 CO 0.07 0.20 0.46 0.15 0.00 0.00 0.00 178.15 179.04 2kup h PHE 98 N 0.09 0.86 -0.20 1.37 3.57 -0.83 0.70 116.94 122.50 2kup h PHE 98 Ca 0.05 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.50 2kup h PHE 98 Cb 0.28 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 38.72 2kup h PHE 98 CO 0.01 0.48 -0.22 -0.91 -2.23 0.00 0.00 178.31 175.44 2kup h ASN 99 N 0.89 0.34 0.18 0.41 2.35 -0.85 -2.97 115.58 115.93 2kup h ASN 99 Ca 0.30 -0.10 -0.27 0.00 -0.55 0.00 0.00 56.30 55.69 2kup h ASN 99 Cb 0.05 -0.09 0.02 0.00 0.05 0.00 0.00 38.32 38.35 2kup h ASN 99 CO -0.12 0.57 -1.21 0.25 -1.65 0.00 0.00 177.43 175.27 2kup h LEU 100 N 0.32 0.60 -0.29 1.61 6.46 -0.94 -3.35 115.31 119.71 2kup h LEU 100 Ca 0.05 -0.93 0.07 0.00 -0.12 0.00 0.00 57.88 56.95 2kup h LEU 100 Cb 0.56 -0.19 -0.08 0.00 -0.73 0.00 0.00 40.66 40.22 2kup h LEU 100 CO 0.04 1.57 -0.31 -0.07 -0.62 0.00 0.00 178.44 179.05 2kup h LEU 101 N -0.15 -1.02 -2.11 2.25 3.38 -0.84 -1.73 115.31 115.09 2kup h LEU 101 Ca -0.22 0.17 0.01 0.00 0.09 0.00 0.00 57.88 57.93 2kup h LEU 101 Cb 1.88 0.46 -0.00 0.00 0.09 0.00 0.00 40.66 43.09 2kup h LEU 101 CO 0.18 -0.33 0.04 0.06 0.09 0.00 0.00 178.44 178.48 2kup h GLN 102 N -0.30 0.00 0.00 1.13 3.07 -1.68 0.80 115.11 118.13 2kup h GLN 102 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.88 2kup h GLN 102 Cb 0.53 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.09 2kup h GLN 102 CO -0.46 0.00 0.00 -0.44 0.09 0.00 0.00 178.83 178.02 2kup h ASP 103 N 0.00 0.00 0.13 0.06 3.32 -1.45 -1.54 116.42 116.94 2kup h ASP 103 Ca 0.02 0.00 -0.36 0.00 0.02 0.00 0.00 57.03 56.71 2kup h ASP 103 Cb 0.09 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.59 2kup h ASP 103 CO -0.00 0.00 -2.17 0.18 -1.72 0.00 0.00 179.24 175.53 2kup n LEU 104 N -3.00 1.82 0.03 1.55 4.77 -0.23 -4.24 117.00 117.68 2kup n LEU 104 Ca 0.02 0.10 -0.03 0.00 -0.03 0.00 0.00 56.01 56.07 2kup n LEU 104 Cb 0.36 -0.45 0.22 0.00 -2.33 0.00 0.00 43.42 41.23 2kup n LEU 104 CO 0.28 0.71 0.75 0.24 -1.33 0.00 0.00 177.39 178.05 2kup h MET 105 N 0.02 0.44 0.00 3.23 2.86 -0.85 -2.43 114.93 118.20 2kup h MET 105 Ca -0.47 -0.16 0.00 0.00 -2.06 0.00 0.00 59.70 57.01 2kup h MET 105 Cb 2.04 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 33.67 2kup h MET 105 CO 0.02 0.65 0.00 0.00 1.06 0.00 0.00 176.91 178.64 2kup n GLN 106 N -4.14 0.04 0.26 1.72 10.64 -0.59 -3.17 117.38 122.15 2kup n GLN 106 Ca -0.00 0.16 0.15 0.00 -1.83 0.00 0.00 57.00 55.48 2kup n GLN 106 Cb 0.39 -1.50 0.64 0.00 -0.86 0.00 0.00 30.24 28.91 2kup n GLN 106 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 2kup n ASN 108 N -3.20 -5.23 -1.58 0.00 5.15 -1.19 -4.69 115.26 104.52 2kup n ASN 108 Ca 0.00 -0.63 -0.22 0.00 -0.60 0.00 0.00 54.58 53.14 2kup n ASN 108 Cb 0.33 -4.68 -0.05 0.00 -0.53 0.00 0.00 39.78 34.85 2kup n ASN 108 CO 0.00 0.00 0.00 -1.54 1.40 0.00 0.00 177.26 177.12 2kup n SER 109 N -2.98 0.27 -4.47 1.20 3.41 -1.26 -4.83 113.62 104.95 2kup n SER 109 Ca -0.03 0.24 -0.44 0.00 -0.26 0.00 0.00 58.87 58.39 2kup n SER 109 Cb 0.57 -0.33 -0.02 0.00 -0.26 0.00 0.00 64.21 64.17 2kup n SER 109 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2kup s ILE 110 N 2.29 4.71 -1.88 -1.33 1.09 -1.26 -4.48 121.20 120.34 2kup s ILE 110 Ca 0.45 -1.79 0.00 0.00 -1.10 0.00 0.00 60.65 58.21 2kup s ILE 110 Cb -0.55 -4.86 0.00 0.00 -1.06 0.00 0.00 42.46 35.99 2kup s ILE 110 CO 0.24 -1.60 0.00 0.59 -0.10 0.00 0.00 174.94 174.07 2kup n ASN 111 N 6.60 -5.22 -3.58 3.58 3.02 -1.26 -4.88 115.26 113.53 2kup n ASN 111 Ca 0.29 0.38 -0.41 0.00 -0.03 0.00 0.00 54.58 54.82 2kup n ASN 111 Cb 0.48 -4.32 -0.01 0.00 -0.61 0.00 0.00 39.78 35.32 2kup n ASN 111 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 2kup n VAL 112 N -2.70 3.59 -1.14 2.41 0.31 -1.26 -4.33 118.33 115.21 2kup n VAL 112 Ca -0.19 -2.74 -0.05 0.00 -0.01 0.00 0.00 64.34 61.35 2kup n VAL 112 Cb 0.61 -2.58 -0.02 0.00 -0.91 0.00 0.00 33.84 30.94 2kup n VAL 112 CO 0.00 0.00 0.00 0.23 -1.32 0.00 0.00 176.83 175.74 2kup n MET 113 N 5.32 -0.73 -0.95 5.55 2.81 -1.26 -5.01 117.12 122.85 2kup n MET 113 Ca 0.60 0.53 0.00 0.00 -1.81 0.00 0.00 57.70 57.02 2kup n MET 113 Cb 0.33 -4.30 0.00 0.00 -0.71 0.00 0.00 33.22 28.55 2kup n MET 113 CO 0.00 0.00 0.00 0.39 1.51 0.00 0.00 175.97 177.87 2kup n GLU 114 N -2.06 1.53 -1.25 0.03 4.71 -1.26 -5.11 120.64 117.22 2kup n GLU 114 Ca -0.05 0.00 -0.35 0.00 -0.01 0.00 0.00 57.16 56.75 2kup n GLU 114 Cb 0.26 0.00 0.10 0.00 -1.01 0.00 0.00 31.44 30.78 2kup n GLU 114 CO 0.00 0.00 0.00 -0.85 0.09 0.00 0.00 177.13 176.37 2kup n GLU 115 N -0.68 0.36 -2.13 3.49 0.28 -1.26 -4.91 120.64 115.79 2kup n GLU 115 Ca 0.00 0.18 -0.41 0.00 -0.16 0.00 0.00 57.16 56.78 2kup n GLU 115 Cb 0.00 -2.21 -0.02 0.00 1.43 0.00 0.00 31.44 30.64 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 -3.48 4.34 -0.13 3.44 0.04 -1.26 -4.57 135.00 133.39 2kup s PRO 116 Ca 0.72 2.19 0.01 0.00 0.04 0.00 0.00 61.00 63.95 2kup s PRO 116 Cb -0.32 -3.05 0.02 0.00 0.04 0.00 0.00 34.50 31.19 2kup s PRO 116 CO 0.52 -0.19 -0.14 0.08 0.04 0.00 0.00 177.00 177.31 2kup s VAL 117 N -1.16 1.50 -0.33 -0.36 1.01 -1.26 -5.05 120.40 114.76 2kup s VAL 117 Ca 0.49 -0.62 -0.28 0.00 0.00 0.00 0.00 61.98 61.57 2kup s VAL 117 Cb -0.39 -1.40 0.02 0.00 0.00 0.00 0.00 36.38 34.61 2kup s VAL 117 CO 0.52 0.44 1.05 -0.63 0.00 0.00 0.00 175.10 176.48 2kup s ILE 118 N 1.25 4.51 -0.12 2.22 1.09 -1.26 -4.88 121.20 124.02 2kup s ILE 118 Ca -0.01 1.63 -0.19 0.00 -1.10 0.00 0.00 60.65 60.98 2kup s ILE 118 Cb -0.14 -4.40 -0.16 0.00 -1.06 0.00 0.00 42.46 36.70 2kup s ILE 118 CO -0.06 -0.50 0.54 0.40 -0.10 0.00 0.00 174.94 175.21 2kup h ILE 119 N 5.76 1.10 -3.72 2.92 2.04 -2.01 -3.48 117.51 120.12 2kup h ILE 119 Ca -0.21 -1.75 -0.20 0.00 1.00 0.00 0.00 64.86 63.69 2kup h ILE 119 Cb 1.06 2.05 -0.02 0.00 -0.74 0.00 0.00 36.82 39.17 2kup h ILE 119 CO 1.03 0.36 -0.25 1.07 0.00 0.00 0.00 178.15 180.35 2kup n THR 120 N -4.70 -0.43 -3.54 -0.27 5.66 -1.26 -4.93 114.28 104.81 2kup n THR 120 Ca -0.06 0.00 -0.12 0.00 -3.05 0.00 0.00 64.05 60.82 2kup n THR 120 Cb 0.30 -1.40 -0.04 0.00 -1.55 0.00 0.00 70.33 67.64 2kup n THR 120 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2kup s ARG 121 N -4.76 1.15 -0.01 1.09 1.70 -1.26 -5.19 118.95 111.67 2kup s ARG 121 Ca 0.00 -0.52 -0.24 0.00 -0.47 0.00 0.00 55.73 54.50 2kup s ARG 121 Cb 0.00 0.52 0.05 0.00 -0.57 0.00 0.00 34.95 34.95 2kup s ARG 121 CO 0.00 -0.47 0.52 -0.80 -1.08 0.00 0.00 175.30 173.48 2kup s ASN 122 N -2.62 -0.46 -0.07 -2.89 0.01 -1.26 -5.19 114.94 102.45 2kup s ASN 122 Ca 0.01 0.36 -0.28 0.00 -0.71 0.00 0.00 52.86 52.24 2kup s ASN 122 Cb 0.00 0.46 0.06 0.00 0.41 0.00 0.00 41.25 42.19 2kup s ASN 122 CO -0.10 -0.60 0.63 -0.44 -1.51 0.00 0.00 177.10 175.07 2kup s SER 123 N -1.50 -0.60 -0.05 -1.22 0.01 -1.26 -5.18 113.70 103.90 2kup s SER 123 Ca -0.10 0.73 -0.01 0.00 1.31 0.00 0.00 55.95 57.88 2kup s SER 123 Cb -0.02 0.63 0.03 0.00 0.21 0.00 0.00 66.02 66.87 2kup s SER 123 CO 0.04 -0.53 0.00 -1.00 0.41 0.00 0.00 173.24 172.16 2kup s HIS 124 N -0.99 0.50 0.82 2.43 3.76 -1.26 -5.16 115.29 115.39 2kup s HIS 124 Ca -0.10 -0.07 -0.12 0.00 -0.15 0.00 0.00 55.06 54.63 2kup s HIS 124 Cb -0.01 -0.63 0.08 0.00 1.11 0.00 0.00 32.58 33.12 2kup s HIS 124 CO 0.08 -0.24 1.11 -1.25 -0.85 0.00 0.00 174.74 173.60 2kup s PRO 125 N 1.60 1.93 0.10 8.40 0.04 -1.26 -5.10 135.00 140.71 2kup s PRO 125 Ca -0.01 0.49 -0.19 0.00 0.04 0.00 0.00 61.00 61.33 2kup s PRO 125 Cb -0.13 -1.91 0.05 0.00 0.04 0.00 0.00 34.50 32.54 2kup s PRO 125 CO -0.03 -1.69 0.47 0.00 0.04 0.00 0.00 177.00 175.78 2kup s ALA 126 N -3.24 -1.16 0.24 8.56 0.00 -1.26 -5.19 121.76 119.71 2kup s ALA 126 Ca 0.61 0.25 -0.22 0.00 0.00 0.00 0.00 51.96 52.61 2kup s ALA 126 Cb -0.14 0.61 0.04 0.00 0.00 0.00 0.00 23.12 23.62 2kup s ALA 126 CO 0.53 -0.61 0.70 -1.83 0.00 0.00 0.00 175.76 174.55 2kup s GLU 127 N -3.29 1.62 0.11 0.00 1.03 -1.26 -5.20 118.70 111.72 2kup s GLU 127 Ca -0.00 -0.83 -0.19 0.00 0.03 0.00 0.00 54.97 53.97 2kup s GLU 127 Cb 0.00 0.60 0.05 0.00 -0.80 0.00 0.00 34.13 33.98 2kup s GLU 127 CO -0.08 -0.74 0.47 -0.48 -1.33 0.00 0.00 175.26 173.10 2kup s LEU 128 N -2.87 0.10 -0.10 1.83 0.05 -1.26 -5.19 118.68 111.25 2kup s LEU 128 Ca 0.08 -0.14 -0.12 0.00 0.05 0.00 0.00 54.13 54.00 2kup s LEU 128 Cb -0.04 2.05 0.03 0.00 -2.05 0.00 0.00 46.19 46.18 2kup s LEU 128 CO 0.01 -0.84 0.32 -1.81 -0.55 0.00 0.00 176.35 173.48 2kup s ASP 129 N -2.60 -0.30 0.07 1.48 1.01 -1.26 -5.18 116.67 109.89 2kup s ASP 129 Ca 0.01 0.52 -0.08 0.00 0.71 0.00 0.00 52.55 53.70 2kup s ASP 129 Cb 0.01 0.58 -0.05 0.00 1.01 0.00 0.00 42.92 44.46 2kup s ASP 129 CO -0.10 -0.20 0.36 -1.48 0.21 0.00 0.00 175.17 173.96 2kup s LEU 130 N -0.20 4.34 0.78 1.23 0.05 -1.26 -5.11 118.68 118.51 2kup s LEU 130 Ca -0.03 0.69 -0.12 0.00 0.05 0.00 0.00 54.13 54.72 2kup s LEU 130 Cb -0.03 -2.94 0.06 0.00 -2.05 0.00 0.00 46.19 41.23 2kup s LEU 130 CO 0.01 0.18 1.15 -2.16 -0.55 0.00 0.00 176.35 174.98 2kup s PRO 131 N -1.98 2.23 -0.07 1.48 0.04 -1.26 -5.11 135.00 130.33 2kup s PRO 131 Ca 0.33 0.19 -0.11 0.00 0.04 0.00 0.00 61.00 61.45 2kup s PRO 131 Cb -0.13 -1.98 0.02 0.00 0.04 0.00 0.00 34.50 32.45 2kup s PRO 131 CO 0.18 -1.42 0.27 0.50 0.04 0.00 0.00 177.00 176.57 2kup s ARG 132 N -5.50 0.45 -0.05 4.56 3.52 -1.26 -5.18 118.95 115.49 2kup s ARG 132 Ca 0.61 0.12 -0.14 0.00 -0.13 0.00 0.00 55.73 56.19 2kup s ARG 132 Cb -0.11 0.21 0.03 0.00 -1.56 0.00 0.00 34.95 33.51 2kup s ARG 132 CO 0.50 -0.09 0.31 0.00 -0.81 0.00 0.00 175.30 175.21 2kup s ALA 133 N -0.48 -0.79 0.97 6.12 0.00 -1.26 -5.18 121.76 121.14 2kup s ALA 133 Ca -0.06 0.52 -0.16 0.00 0.00 0.00 0.00 51.96 52.27 2kup s ALA 133 Cb -0.04 -0.13 0.19 0.00 0.00 0.00 0.00 23.12 23.14 2kup s ALA 133 CO 0.02 -0.23 1.25 -1.25 0.00 0.00 0.00 175.76 175.56 2kup s PRO 134 N -0.83 0.58 -0.09 0.00 0.04 -1.26 -5.11 135.00 128.34 2kup s PRO 134 Ca -0.09 -0.23 0.02 0.00 0.04 0.00 0.00 61.00 60.75 2kup s PRO 134 Cb -0.04 -1.82 0.01 0.00 0.04 0.00 0.00 34.50 32.69 2kup s PRO 134 CO 0.03 -2.48 -0.15 -1.14 0.04 0.00 0.00 177.00 173.30 2kup s GLN 135 N -5.72 2.06 0.48 4.56 2.00 -1.26 -5.15 119.66 116.64 2kup s GLN 135 Ca 0.71 -0.52 -0.20 0.00 -2.00 0.00 0.00 55.36 53.35 2kup s GLN 135 Cb -0.07 -1.71 -0.09 0.00 0.80 0.00 0.00 33.01 31.95 2kup s GLN 135 CO 0.53 0.00 1.01 -1.25 -0.50 0.00 0.00 175.29 175.08 2kup s PRO 136 N 0.78 3.91 0.75 1.67 0.04 -1.26 -5.06 135.00 135.83 2kup s PRO 136 Ca -0.11 1.23 -0.11 0.00 0.04 0.00 0.00 61.00 62.04 2kup s PRO 136 Cb -0.16 -2.12 0.04 0.00 0.04 0.00 0.00 34.50 32.30 2kup s PRO 136 CO 0.02 -0.32 1.08 -1.25 0.04 0.00 0.00 177.00 176.57 2kup s PRO 137 N -3.38 2.52 -0.24 0.56 0.04 -1.26 -5.10 135.00 128.14 2kup s PRO 137 Ca 0.64 0.72 -0.21 0.00 0.04 0.00 0.00 61.00 62.19 2kup s PRO 137 Cb -0.13 -1.96 0.06 0.00 0.04 0.00 0.00 34.50 32.51 2kup s PRO 137 CO 0.20 -1.33 0.64 1.21 0.04 0.00 0.00 177.00 177.76 2kup s ASN 138 N -3.94 -0.69 -0.20 6.66 3.84 -1.26 -5.18 114.94 114.17 2kup s ASN 138 Ca 0.59 1.31 -0.23 0.00 0.21 0.00 0.00 52.86 54.74 2kup s ASN 138 Cb -0.14 1.31 0.06 0.00 -0.55 0.00 0.00 41.25 41.93 2kup s ASN 138 CO 0.54 -0.22 0.64 0.00 -2.79 0.00 0.00 177.10 175.27 2kup s ALA 139 N 0.50 -1.59 -0.29 1.71 0.00 -1.26 -5.17 121.76 115.65 2kup s ALA 139 Ca -0.01 1.69 -0.13 0.00 0.00 0.00 0.00 51.96 53.50 2kup s ALA 139 Cb -0.05 -0.85 0.12 0.00 0.00 0.00 0.00 23.12 22.34 2kup s ALA 139 CO -0.02 -0.31 0.74 -1.17 0.00 0.00 0.00 175.76 175.00 2kup s LEU 140 N 0.04 -0.95 0.17 0.00 0.20 -1.26 -5.19 118.68 111.69 2kup s LEU 140 Ca -0.02 1.39 0.02 0.00 0.69 0.00 0.00 54.13 56.20 2kup s LEU 140 Cb -0.04 2.20 -0.05 0.00 -0.43 0.00 0.00 46.19 47.88 2kup s LEU 140 CO 0.02 -0.20 -0.00 -0.83 -0.29 0.00 0.00 176.35 175.05 2kup s GLY 141 N 2.27 1.19 0.00 7.98 0.00 -1.26 -5.18 107.32 112.32 2kup s GLY 141 Ca -0.07 -1.57 -0.17 0.00 0.00 0.00 0.00 44.72 42.91 2kup s GLY 141 CO -0.19 -1.52 0.36 -0.19 0.00 0.00 0.00 173.10 171.56 2kup s TYR 142 N -3.67 -0.22 0.20 1.90 2.02 -1.26 -5.17 117.35 111.15 2kup s TYR 142 Ca 0.23 0.28 -0.23 0.00 -0.37 0.00 0.00 57.07 56.99 2kup s TYR 142 Cb 0.06 0.14 -0.08 0.00 -0.40 0.00 0.00 41.96 41.68 2kup s TYR 142 CO 0.03 -0.46 0.76 0.99 -1.57 0.00 0.00 175.55 175.30 2kup s THR 143 N -1.72 4.45 0.03 -0.71 2.01 -1.26 -5.10 115.64 113.35 2kup s THR 143 Ca -0.10 1.52 -0.03 0.00 0.31 0.00 0.00 61.69 63.38 2kup s THR 143 Cb -0.03 -4.00 -0.02 0.00 0.01 0.00 0.00 72.50 68.46 2kup s THR 143 CO 0.02 0.36 0.04 0.68 -0.69 0.00 0.00 174.62 175.04 2kup s VAL 144 N -1.34 0.13 0.50 3.82 -7.23 -1.26 -5.17 120.40 109.85 2kup s VAL 144 Ca 0.40 -1.07 -0.16 0.00 -1.81 0.00 0.00 61.98 59.34 2kup s VAL 144 Cb -0.20 -0.70 -0.08 0.00 0.56 0.00 0.00 36.38 35.96 2kup s VAL 144 CO 0.23 -0.59 0.96 -0.55 -0.31 0.00 0.00 175.10 174.84 2kup s SER 145 N -1.91 6.61 0.00 4.85 0.15 -1.26 -5.38 113.70 116.76 2kup s SER 145 Ca -0.08 1.51 0.30 0.00 0.70 0.00 0.00 55.95 58.38 2kup s SER 145 Cb -0.04 -2.48 1.49 0.00 -1.71 0.00 0.00 66.02 63.28 2kup s SER 145 CO -0.03 -0.57 1.99 -1.54 1.20 0.00 0.00 173.24 174.30