#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kai n PRO 8 N 0.00 0.00 -1.43 1.47 -0.04 -1.26 -4.44 135.00 129.30 3kai n PRO 8 Ca 0.00 0.00 -0.46 0.00 -0.04 0.00 0.00 63.50 63.00 3kai n PRO 8 Cb 0.00 -0.79 -0.13 0.00 -0.04 0.00 0.00 33.50 32.54 3kai n PRO 8 CO 0.00 0.00 0.00 -2.30 -0.04 0.00 0.00 175.50 173.16 3kai n PRO 9 N 1.96 0.12 0.00 0.54 -0.02 -1.26 -2.88 135.00 133.47 3kai n PRO 9 Ca -0.02 0.02 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 3kai n PRO 9 Cb 0.48 -1.68 0.00 0.00 -0.02 0.00 0.00 33.50 32.28 3kai n PRO 9 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kai n GLY 10 N 6.75 1.06 3.79 -1.23 0.00 -1.26 -4.87 105.19 109.42 3kai n GLY 10 Ca 0.60 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 46.26 3kai n GLY 10 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 3kai s TRP 11 N -2.00 3.42 0.13 1.61 0.52 -1.14 -1.22 118.94 120.26 3kai s TRP 11 Ca 0.00 0.38 0.02 0.00 0.02 0.00 0.00 56.10 56.52 3kai s TRP 11 Cb 0.00 -1.91 -0.04 0.00 -1.15 0.00 0.00 33.47 30.37 3kai s TRP 11 CO 0.00 0.59 -0.04 -1.83 0.02 0.00 0.00 176.95 175.69 3kai s GLU 12 N -0.83 0.96 -0.11 4.98 -1.05 -0.22 -4.93 118.70 117.51 3kai s GLU 12 Ca 0.13 -1.42 -0.10 0.00 -0.15 0.00 0.00 54.97 53.43 3kai s GLU 12 Cb -0.12 -0.27 -0.05 0.00 -0.44 0.00 0.00 34.13 33.26 3kai s GLU 12 CO 0.03 -0.05 0.22 0.21 0.95 0.00 0.00 175.26 176.62 3kai s LYS 13 N -3.86 3.75 0.39 -4.83 2.20 -1.26 -1.18 119.74 114.95 3kai s LYS 13 Ca 0.17 0.02 0.05 0.00 -0.36 0.00 0.00 55.97 55.85 3kai s LYS 13 Cb 0.05 -3.26 -0.02 0.00 -1.51 0.00 0.00 37.83 33.09 3kai s LYS 13 CO -0.01 0.63 0.19 0.00 -0.36 0.00 0.00 175.35 175.79 3kai s ALA 14 N -0.66 2.60 -0.09 3.13 0.00 -0.20 -4.94 121.76 121.60 3kai s ALA 14 Ca 0.16 -1.48 0.02 0.00 0.00 0.00 0.00 51.96 50.67 3kai s ALA 14 Cb -0.13 1.01 0.01 0.00 0.00 0.00 0.00 23.12 24.01 3kai s ALA 14 CO 0.05 -0.45 -0.15 1.41 0.00 0.00 0.00 175.76 176.62 3kai s MET 15 N -3.60 2.11 0.26 0.00 1.75 -1.26 -1.47 119.30 117.09 3kai s MET 15 Ca 0.29 -0.53 -0.31 0.00 -1.25 0.00 0.00 55.69 53.88 3kai s MET 15 Cb 0.02 -1.77 -0.12 0.00 2.84 0.00 0.00 34.83 35.80 3kai s MET 15 CO 0.19 -0.02 1.56 0.45 -0.65 0.00 0.00 175.02 176.56 3kai n SER 16 N 4.04 3.53 0.09 1.11 2.88 0.10 -4.89 113.62 120.48 3kai n SER 16 Ca -0.20 1.13 -0.12 0.00 -1.33 0.00 0.00 58.87 58.35 3kai n SER 16 Cb 0.51 -1.53 -0.11 0.00 -0.75 0.00 0.00 64.21 62.33 3kai n SER 16 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 3kai h ARG 17 N 5.01 0.19 -0.09 -1.46 2.43 -1.97 -0.88 114.38 117.61 3kai h ARG 17 Ca -0.46 -0.29 -0.01 0.00 -0.81 0.00 0.00 59.98 58.41 3kai h ARG 17 Cb 1.24 0.10 -0.00 0.00 -0.42 0.00 0.00 29.97 30.89 3kai h ARG 17 CO 0.81 1.11 0.00 0.77 -1.51 0.00 0.00 179.97 181.15 3kai h SER 18 N 0.07 0.16 0.00 -3.80 0.02 -1.98 -3.41 113.55 104.60 3kai h SER 18 Ca -0.08 -0.31 0.00 0.00 -0.84 0.00 0.00 61.79 60.56 3kai h SER 18 Cb 1.82 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 64.31 3kai h SER 18 CO 0.17 0.43 -0.87 -1.54 -1.14 0.00 0.00 176.83 173.88 3kai n SER 19 N -4.83 4.06 0.00 3.07 3.41 -1.25 -5.02 113.62 113.07 3kai n SER 19 Ca -0.06 -0.08 0.00 0.00 -0.26 0.00 0.00 58.87 58.46 3kai n SER 19 Cb 0.20 1.02 0.00 0.00 -0.26 0.00 0.00 64.21 65.17 3kai n SER 19 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kai n GLY 20 N 2.23 0.90 3.76 5.00 0.00 -0.34 -4.98 105.19 111.76 3kai n GLY 20 Ca -0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 3kai n GLY 20 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3kai s ARG 21 N -0.06 4.67 0.18 1.61 3.52 -1.26 -4.58 118.95 123.02 3kai s ARG 21 Ca 0.00 1.29 -0.33 0.00 -0.13 0.00 0.00 55.73 56.56 3kai s ARG 21 Cb 0.00 -3.29 -0.15 0.00 -1.56 0.00 0.00 34.95 29.94 3kai s ARG 21 CO 0.00 0.47 1.23 0.28 -0.81 0.00 0.00 175.30 176.48 3kai n VAL 22 N 1.86 0.83 -4.25 7.11 0.31 -1.26 0.00 118.33 122.94 3kai n VAL 22 Ca -0.03 -0.21 -0.18 0.00 -0.01 0.00 0.00 64.34 63.91 3kai n VAL 22 Cb 0.48 -0.98 -0.07 0.00 -0.91 0.00 0.00 33.84 32.36 3kai n VAL 22 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kai n TYR 23 N 1.69 -0.82 -4.72 3.52 0.18 -0.54 -4.85 117.16 111.62 3kai n TYR 23 Ca 0.15 -2.62 -0.24 0.00 1.88 0.00 0.00 57.90 57.07 3kai n TYR 23 Cb 0.26 0.30 -0.15 0.00 -0.38 0.00 0.00 39.34 39.36 3kai n TYR 23 CO 0.00 0.00 0.00 0.71 -2.08 0.00 0.00 176.86 175.49 3kai s TYR 24 N -3.25 1.44 0.00 -3.48 1.51 0.36 -1.03 117.35 112.90 3kai s TYR 24 Ca 0.37 -0.33 0.04 0.00 -1.01 0.00 0.00 57.07 56.14 3kai s TYR 24 Cb 0.02 -0.95 -0.01 0.00 -0.11 0.00 0.00 41.96 40.90 3kai s TYR 24 CO 0.26 -0.07 -0.14 0.12 -1.11 0.00 0.00 175.55 174.61 3kai s PHE 25 N -0.18 1.20 -0.23 2.71 5.36 -0.32 -1.89 117.98 124.63 3kai s PHE 25 Ca 0.02 -0.26 -0.01 0.00 -0.96 0.00 0.00 56.93 55.73 3kai s PHE 25 Cb -0.08 -0.76 0.03 0.00 -0.34 0.00 0.00 43.02 41.87 3kai s PHE 25 CO 0.00 -0.01 -0.09 1.21 -1.46 0.00 0.00 175.22 174.87 3kai s ASN 26 N -0.53 4.09 0.00 6.13 3.84 0.28 -1.05 114.94 127.69 3kai s ASN 26 Ca 0.04 -0.86 0.30 0.00 0.21 0.00 0.00 52.86 52.55 3kai s ASN 26 Cb -0.06 -1.62 1.51 0.00 -0.55 0.00 0.00 41.25 40.54 3kai s ASN 26 CO -0.00 -0.10 2.03 0.00 -2.79 0.00 0.00 177.10 176.24 3kai n HIS 27 N 4.64 0.00 -0.03 0.43 1.44 -0.36 0.00 115.22 121.34 3kai n HIS 27 Ca -0.17 0.00 -0.19 0.00 -2.01 0.00 0.00 57.72 55.35 3kai n HIS 27 Cb 0.47 -0.18 -0.14 0.00 0.12 0.00 0.00 29.99 30.27 3kai n HIS 27 CO 0.00 0.00 0.00 -0.89 -2.81 0.00 0.00 176.34 172.64 3kai n ILE 28 N -1.08 1.69 0.46 0.61 5.41 -1.26 -4.43 119.36 120.76 3kai n ILE 28 Ca 0.17 -0.66 0.09 0.00 1.00 0.00 0.00 62.75 63.35 3kai n ILE 28 Cb 0.22 -1.55 -0.12 0.00 -0.71 0.00 0.00 39.64 37.49 3kai n ILE 28 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 176.55 176.90 3kai n THR 29 N -3.36 0.00 -1.52 1.39 -2.24 -1.20 -4.14 114.28 103.20 3kai n THR 29 Ca -0.34 -0.23 -0.18 0.00 -2.27 0.00 0.00 64.05 61.03 3kai n THR 29 Cb 1.04 0.59 -0.08 0.00 -2.10 0.00 0.00 70.33 69.78 3kai n THR 29 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 3kai n ASN 30 N -1.74 -5.32 -4.80 3.42 5.03 0.10 -1.23 115.26 110.71 3kai n ASN 30 Ca 0.00 0.45 -0.35 0.00 0.87 0.00 0.00 54.58 55.55 3kai n ASN 30 Cb 0.37 -4.41 -0.06 0.00 -1.02 0.00 0.00 39.78 34.66 3kai n ASN 30 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3kai s ALA 31 N -2.62 3.07 0.01 5.41 0.00 -1.21 -3.03 121.76 123.39 3kai s ALA 31 Ca 0.00 0.50 0.03 0.00 0.00 0.00 0.00 51.96 52.49 3kai s ALA 31 Cb 0.00 -3.19 -0.01 0.00 0.00 0.00 0.00 23.12 19.92 3kai s ALA 31 CO 0.00 0.05 -0.10 -1.54 0.00 0.00 0.00 175.76 174.17 3kai s SER 32 N -1.92 1.14 0.16 0.00 1.04 -1.26 -0.56 113.70 112.29 3kai s SER 32 Ca 0.59 -0.29 -0.10 0.00 0.48 0.00 0.00 55.95 56.63 3kai s SER 32 Cb -0.14 -0.09 -0.00 0.00 0.10 0.00 0.00 66.02 65.89 3kai s SER 32 CO 0.19 0.04 0.30 0.00 0.98 0.00 0.00 173.24 174.75 3kai s GLN 33 N -0.65 1.14 -0.04 4.02 -2.07 -0.79 -5.00 119.66 116.26 3kai s GLN 33 Ca 0.01 -1.10 -0.16 0.00 -1.82 0.00 0.00 55.36 52.29 3kai s GLN 33 Cb -0.05 0.39 -0.31 0.00 -1.09 0.00 0.00 33.01 31.94 3kai s GLN 33 CO 0.00 -0.42 0.78 -1.49 -1.32 0.00 0.00 175.29 172.85 3kai h TRP 34 N 2.53 0.68 -4.16 9.60 4.06 -1.89 0.10 115.95 126.87 3kai h TRP 34 Ca -0.32 -0.50 -0.47 0.00 2.06 0.00 0.00 58.89 59.67 3kai h TRP 34 Cb 1.23 -0.03 0.02 0.00 -1.00 0.00 0.00 29.16 29.38 3kai h TRP 34 CO 0.39 1.53 0.37 -1.21 -3.56 0.00 0.00 178.44 175.96 3kai s GLU 35 N -2.52 3.91 -0.20 0.49 2.02 -1.26 -4.56 118.70 116.58 3kai s GLU 35 Ca -0.15 1.06 -0.29 0.00 0.02 0.00 0.00 54.97 55.61 3kai s GLU 35 Cb 0.04 -2.13 -0.02 0.00 0.10 0.00 0.00 34.13 32.12 3kai s GLU 35 CO 0.85 -0.31 1.40 0.50 0.02 0.00 0.00 175.26 177.72 3kai s ARG 36 N -3.82 4.04 0.23 1.61 3.52 -1.26 -4.71 118.95 118.56 3kai s ARG 36 Ca 0.61 1.60 -0.30 0.00 -0.13 0.00 0.00 55.73 57.52 3kai s ARG 36 Cb -0.11 -3.88 -0.15 0.00 -1.56 0.00 0.00 34.95 29.24 3kai s ARG 36 CO 0.27 -0.97 0.90 -0.35 -0.81 0.00 0.00 175.30 174.35 3kai n PRO 37 N 7.10 0.86 0.00 5.12 -0.04 -1.26 -5.05 135.00 141.74 3kai n PRO 37 Ca 0.16 0.30 0.00 0.00 -0.04 0.00 0.00 63.50 63.92 3kai n PRO 37 Cb 0.45 -1.60 0.00 0.00 -0.04 0.00 0.00 33.50 32.31 3kai n PRO 37 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 3kai n SER 38 N 1.63 0.00 -4.33 3.54 7.64 -1.26 -4.56 113.62 116.28 3kai n SER 38 Ca 0.14 0.00 -0.33 0.00 1.01 0.00 0.00 58.87 59.69 3kai n SER 38 Cb 0.27 0.00 -0.15 0.00 -1.01 0.00 0.00 64.21 63.33 3kai n SER 38 CO 0.00 0.00 0.00 -0.70 -3.01 0.00 0.00 175.04 171.33 3kai s GLU 51 N -0.53 3.32 0.65 1.43 2.12 -1.26 -5.19 118.70 119.24 3kai s GLU 51 Ca 0.00 -0.71 -0.08 0.00 0.36 0.00 0.00 54.97 54.54 3kai s GLU 51 Cb 0.00 -2.62 0.03 0.00 0.26 0.00 0.00 34.13 31.80 3kai s GLU 51 CO 0.00 0.15 0.98 -1.25 -0.54 0.00 0.00 175.26 174.60 3kai s PRO 52 N 0.51 2.70 0.23 4.30 0.04 -1.26 -5.04 135.00 136.47 3kai s PRO 52 Ca -0.10 0.05 0.10 0.00 0.04 0.00 0.00 61.00 61.09 3kai s PRO 52 Cb -0.16 -2.18 0.19 0.00 0.04 0.00 0.00 34.50 32.40 3kai s PRO 52 CO 0.04 -0.94 1.51 0.00 0.04 0.00 0.00 177.00 177.65 3kai h ALA 53 N -0.42 0.79 -2.78 8.56 0.00 -2.03 -3.46 119.26 119.91 3kai h ALA 53 Ca -0.45 -0.66 -0.15 0.00 0.00 0.00 0.00 54.91 53.65 3kai h ALA 53 Cb 1.27 -0.12 -0.20 0.00 0.00 0.00 0.00 17.79 18.74 3kai h ALA 53 CO 0.62 0.91 -0.54 1.03 0.00 0.00 0.00 179.25 181.26 3kai s ARG 54 N -3.34 0.46 0.11 0.00 0.52 -1.26 -4.17 118.95 111.27 3kai s ARG 54 Ca -0.01 -0.50 0.01 0.00 -0.52 0.00 0.00 55.73 54.71 3kai s ARG 54 Cb 0.12 0.18 -0.04 0.00 0.52 0.00 0.00 34.95 35.73 3kai s ARG 54 CO 0.78 -0.10 -0.03 0.14 0.02 0.00 0.00 175.30 176.11 3kai s VAL 55 N -1.59 0.53 -0.09 3.52 -7.23 -0.66 -4.95 120.40 109.94 3kai s VAL 55 Ca -0.14 -1.92 0.04 0.00 -1.81 0.00 0.00 61.98 58.15 3kai s VAL 55 Cb -0.07 -1.82 0.00 0.00 0.56 0.00 0.00 36.38 35.05 3kai s VAL 55 CO 0.00 -0.74 -0.22 -0.60 -0.31 0.00 0.00 175.10 173.24 3kai s ARG 56 N -3.90 2.68 0.06 4.82 3.52 -0.61 -0.17 118.95 125.34 3kai s ARG 56 Ca 0.16 -0.78 0.03 0.00 -0.13 0.00 0.00 55.73 55.00 3kai s ARG 56 Cb 0.06 -2.08 -0.03 0.00 -1.56 0.00 0.00 34.95 31.35 3kai s ARG 56 CO -0.03 0.18 -0.09 0.00 -0.81 0.00 0.00 175.30 174.55 3kai s SER 58 N -1.81 5.03 0.19 0.00 0.01 -0.09 -1.39 113.70 115.64 3kai s SER 58 Ca -0.06 -0.69 -0.16 0.00 1.31 0.00 0.00 55.95 56.35 3kai s SER 58 Cb -0.08 -0.72 0.02 0.00 0.21 0.00 0.00 66.02 65.45 3kai s SER 58 CO 0.00 -0.49 0.48 -1.38 0.41 0.00 0.00 173.24 172.26 3kai s HIS 59 N -2.42 -0.01 -0.16 2.43 -3.43 -0.32 -0.63 115.29 110.75 3kai s HIS 59 Ca 0.44 -0.34 -0.00 0.00 -0.80 0.00 0.00 55.06 54.36 3kai s HIS 59 Cb -0.03 0.31 0.04 0.00 -1.43 0.00 0.00 32.58 31.46 3kai s HIS 59 CO 0.26 -0.88 -0.08 -1.17 -2.00 0.00 0.00 174.74 170.87 3kai s LEU 60 N -2.89 1.70 -0.20 5.38 0.20 -0.14 -4.36 118.68 118.37 3kai s LEU 60 Ca 0.11 -0.62 -0.11 0.00 0.69 0.00 0.00 54.13 54.19 3kai s LEU 60 Cb -0.00 -1.01 -0.05 0.00 -0.43 0.00 0.00 46.19 44.70 3kai s LEU 60 CO -0.02 -0.14 0.18 -0.22 -0.29 0.00 0.00 176.35 175.86 3kai s LEU 61 N 1.57 4.20 -0.25 -0.68 2.96 -1.26 -1.09 118.68 124.13 3kai s LEU 61 Ca 0.02 0.29 -0.04 0.00 -0.22 0.00 0.00 54.13 54.18 3kai s LEU 61 Cb -0.15 -2.18 0.01 0.00 0.50 0.00 0.00 46.19 44.38 3kai s LEU 61 CO -0.08 0.13 -0.02 -0.69 -1.32 0.00 0.00 176.35 174.38 3kai s VAL 62 N 0.52 3.32 0.66 1.68 1.01 0.14 0.05 120.40 127.77 3kai s VAL 62 Ca 0.10 -0.79 -0.08 0.00 0.00 0.00 0.00 61.98 61.21 3kai s VAL 62 Cb -0.12 -2.65 0.02 0.00 0.00 0.00 0.00 36.38 33.63 3kai s VAL 62 CO 0.01 0.22 1.00 -0.54 0.00 0.00 0.00 175.10 175.79 3kai s LYS 63 N 1.42 2.79 0.32 2.72 1.02 -1.26 -1.71 119.74 125.04 3kai s LYS 63 Ca 0.02 0.17 0.06 0.00 0.02 0.00 0.00 55.97 56.24 3kai s LYS 63 Cb -0.16 -2.15 -0.03 0.00 -0.52 0.00 0.00 37.83 34.97 3kai s LYS 63 CO -0.02 -0.92 0.26 -3.38 -0.92 0.00 0.00 175.35 170.37 3kai s HIS 64 N -3.19 1.70 0.60 3.18 -3.43 -1.26 -4.82 115.29 108.07 3kai s HIS 64 Ca 0.56 -1.62 0.30 0.00 -0.80 0.00 0.00 55.06 53.51 3kai s HIS 64 Cb -0.11 -0.72 1.79 0.00 -1.43 0.00 0.00 32.58 32.11 3kai s HIS 64 CO 0.48 -0.82 2.19 0.66 -2.00 0.00 0.00 174.74 175.25 3kai h SER 65 N 2.17 0.00 -0.36 7.38 4.64 -0.76 -0.67 113.55 125.95 3kai h SER 65 Ca -0.26 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.06 3kai h SER 65 Cb 1.24 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.33 3kai h SER 65 CO 0.39 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 176.35 3kai n GLN 66 N -3.75 2.06 -1.57 4.77 6.02 -1.26 -4.86 117.38 118.79 3kai n GLN 66 Ca -0.01 -1.63 -0.36 0.00 -0.01 0.00 0.00 57.00 54.99 3kai n GLN 66 Cb 0.19 -1.41 0.08 0.00 1.02 0.00 0.00 30.24 30.13 3kai n GLN 66 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 3kai s SER 67 N -1.29 4.31 0.19 1.08 0.01 -0.26 -4.93 113.70 112.81 3kai s SER 67 Ca 0.33 2.57 -0.23 0.00 1.31 0.00 0.00 55.95 59.94 3kai s SER 67 Cb 0.18 -2.61 0.10 0.00 0.21 0.00 0.00 66.02 63.90 3kai s SER 67 CO 0.25 -2.20 1.57 -0.09 0.41 0.00 0.00 173.24 173.18 3kai h ARG 68 N 0.16 -0.14 -3.73 12.44 2.43 -0.99 -3.27 114.38 121.28 3kai h ARG 68 Ca -0.50 0.01 -0.65 0.00 -0.81 0.00 0.00 59.98 58.03 3kai h ARG 68 Cb 1.33 0.03 -0.40 0.00 -0.42 0.00 0.00 29.97 30.51 3kai h ARG 68 CO 0.51 -0.09 -0.61 1.03 -1.51 0.00 0.00 179.97 179.30 3kai s ARG 69 N -5.88 1.96 -0.10 0.20 0.52 -1.26 -5.02 118.95 109.37 3kai s ARG 69 Ca -0.14 -2.42 -0.03 0.00 -0.52 0.00 0.00 55.73 52.62 3kai s ARG 69 Cb 0.15 -3.37 -0.12 0.00 0.52 0.00 0.00 34.95 32.14 3kai s ARG 69 CO 0.68 -1.08 2.00 -0.35 0.02 0.00 0.00 175.30 176.57 3kai n PRO 70 N 3.46 1.07 -3.72 3.54 -0.04 -1.24 -4.73 135.00 133.34 3kai n PRO 70 Ca 0.05 -0.59 -0.13 0.00 -0.04 0.00 0.00 63.50 62.79 3kai n PRO 70 Cb 0.35 -1.82 -0.08 0.00 -0.04 0.00 0.00 33.50 31.91 3kai n PRO 70 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 3kai s SER 71 N 2.66 -0.23 0.31 3.54 0.15 -1.26 0.05 113.70 118.92 3kai s SER 71 Ca 0.33 0.07 -0.17 0.00 0.70 0.00 0.00 55.95 56.87 3kai s SER 71 Cb 0.15 0.36 0.03 0.00 -1.71 0.00 0.00 66.02 64.84 3kai s SER 71 CO -0.00 -0.54 0.68 -0.94 1.20 0.00 0.00 173.24 173.64 3kai s SER 72 N -1.60 -0.06 0.62 5.45 1.04 -0.16 -4.97 113.70 114.02 3kai s SER 72 Ca -0.10 -0.89 0.31 0.00 0.48 0.00 0.00 55.95 55.75 3kai s SER 72 Cb -0.03 0.74 1.73 0.00 0.10 0.00 0.00 66.02 68.55 3kai s SER 72 CO 0.02 -1.41 2.07 4.11 0.98 0.00 0.00 173.24 179.00 3kai h TRP 73 N 2.05 0.00 0.00 5.02 5.08 -1.92 -1.27 115.95 124.91 3kai h TRP 73 Ca -0.25 0.00 -0.21 0.00 1.08 0.00 0.00 58.89 59.51 3kai h TRP 73 Cb 1.25 0.00 -0.03 0.00 -3.00 0.00 0.00 29.16 27.38 3kai h TRP 73 CO 0.79 0.00 -1.01 0.00 -1.28 0.00 0.00 178.44 176.94 3kai h ARG 74 N 0.00 0.00 -1.90 0.12 3.08 -1.92 -3.46 114.38 110.30 3kai h ARG 74 Ca 0.07 -0.00 0.07 0.00 0.07 0.00 0.00 59.98 60.19 3kai h ARG 74 Cb 0.56 0.00 -0.21 0.00 0.08 0.00 0.00 29.97 30.40 3kai h ARG 74 CO -0.00 1.00 -0.03 -1.14 -1.07 0.00 0.00 179.97 178.72 3kai s GLN 75 N -2.71 0.59 0.19 0.04 0.74 -0.48 -5.05 119.66 112.98 3kai s GLN 75 Ca 0.01 1.30 -0.11 0.00 0.05 0.00 0.00 55.36 56.61 3kai s GLN 75 Cb 0.10 0.59 0.12 0.00 1.10 0.00 0.00 33.01 34.92 3kai s GLN 75 CO 0.82 -0.17 1.79 1.49 -0.55 0.00 0.00 175.29 178.67 3kai h GLU 76 N 7.57 0.97 -4.56 1.67 4.81 -1.91 -0.40 114.58 122.74 3kai h GLU 76 Ca -0.22 -0.13 -0.62 0.00 -0.13 0.00 0.00 59.36 58.26 3kai h GLU 76 Cb 1.14 -0.18 -0.37 0.00 0.63 0.00 0.00 28.75 29.97 3kai h GLU 76 CO 0.12 0.75 -0.80 0.21 -0.73 0.00 0.00 179.01 178.56 3kai s LYS 77 N -5.77 1.97 -0.17 1.92 2.20 -1.26 -4.41 119.74 114.22 3kai s LYS 77 Ca -0.13 -0.92 -0.23 0.00 -0.36 0.00 0.00 55.97 54.33 3kai s LYS 77 Cb 0.14 -2.50 -0.02 0.00 -1.51 0.00 0.00 37.83 33.94 3kai s LYS 77 CO 0.80 -0.47 0.74 0.42 -0.36 0.00 0.00 175.35 176.47 3kai s ILE 78 N 1.37 4.95 -0.07 5.43 1.01 0.11 -4.92 121.20 129.08 3kai s ILE 78 Ca -0.03 1.44 0.01 0.00 0.00 0.00 0.00 60.65 62.07 3kai s ILE 78 Cb -0.17 -4.05 -0.00 0.00 0.01 0.00 0.00 42.46 38.24 3kai s ILE 78 CO -0.08 0.08 0.20 0.35 0.00 0.00 0.00 174.94 175.49 3kai n THR 79 N 4.65 0.00 -1.70 2.92 -2.24 -1.26 -4.06 114.28 112.59 3kai n THR 79 Ca 0.02 -0.49 -0.35 0.00 -2.27 0.00 0.00 64.05 60.96 3kai n THR 79 Cb 0.49 1.01 0.06 0.00 -2.10 0.00 0.00 70.33 69.79 3kai n THR 79 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kai s ARG 80 N -0.75 2.54 0.70 -0.78 1.70 -1.26 -4.52 118.95 116.57 3kai s ARG 80 Ca 0.01 1.75 -0.11 0.00 -0.47 0.00 0.00 55.73 56.91 3kai s ARG 80 Cb 0.01 -1.88 0.01 0.00 -0.57 0.00 0.00 34.95 32.51 3kai s ARG 80 CO 0.03 -1.52 1.06 0.95 -1.08 0.00 0.00 175.30 174.74 3kai s THR 81 N -1.86 3.99 0.42 4.99 -4.23 -1.26 -0.25 115.64 117.43 3kai s THR 81 Ca 0.75 0.64 0.15 0.00 -1.18 0.00 0.00 61.69 62.06 3kai s THR 81 Cb -0.29 -3.45 0.36 0.00 1.34 0.00 0.00 72.50 70.46 3kai s THR 81 CO 0.40 -0.84 1.90 0.50 -0.54 0.00 0.00 174.62 176.04 3kai h LYS 82 N -0.69 0.43 -0.24 3.99 3.64 -1.93 -1.37 116.57 120.40 3kai h LYS 82 Ca -0.44 -0.03 -0.19 0.00 -1.27 0.00 0.00 60.65 58.73 3kai h LYS 82 Cb 1.22 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.94 3kai h LYS 82 CO 0.59 0.28 -0.59 1.49 -2.27 0.00 0.00 179.45 178.95 3kai h GLU 83 N 0.44 0.77 -0.45 1.90 4.81 -2.00 -1.51 114.58 118.55 3kai h GLU 83 Ca 0.40 -0.51 -0.08 0.00 -0.13 0.00 0.00 59.36 59.04 3kai h GLU 83 Cb 0.90 0.07 -0.02 0.00 0.63 0.00 0.00 28.75 30.33 3kai h GLU 83 CO -0.14 1.13 -0.06 0.93 -0.73 0.00 0.00 179.01 180.14 3kai h GLU 84 N 0.58 0.77 -0.55 1.92 5.08 -1.83 -1.80 114.58 118.75 3kai h GLU 84 Ca 0.00 -0.23 -0.04 0.00 -1.00 0.00 0.00 59.36 58.09 3kai h GLU 84 Cb 1.18 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 30.33 3kai h GLU 84 CO 0.12 0.82 0.20 0.00 -1.00 0.00 0.00 179.01 179.16 3kai h ALA 85 N 1.22 0.72 -0.64 3.43 0.00 -1.15 -2.09 119.26 120.74 3kai h ALA 85 Ca 0.13 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.80 3kai h ALA 85 Cb 0.52 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 3kai h ALA 85 CO 0.03 0.35 0.12 1.25 0.00 0.00 0.00 179.25 181.00 3kai h LEU 86 N 0.75 1.01 -0.73 0.00 5.85 -1.10 -0.70 115.31 120.39 3kai h LEU 86 Ca 0.18 -0.25 0.07 0.00 0.84 0.00 0.00 57.88 58.72 3kai h LEU 86 Cb 0.23 -0.27 -0.06 0.00 0.37 0.00 0.00 40.66 40.93 3kai h LEU 86 CO -0.01 1.00 0.41 -0.33 -0.34 0.00 0.00 178.44 179.17 3kai h GLU 87 N 0.97 0.72 -0.11 1.25 5.08 -1.19 0.12 114.58 121.41 3kai h GLU 87 Ca 0.20 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.51 3kai h GLU 87 Cb 0.41 -0.16 -0.00 0.00 0.50 0.00 0.00 28.75 29.49 3kai h GLU 87 CO 0.01 0.48 0.04 -0.07 -1.00 0.00 0.00 179.01 178.47 3kai h LEU 88 N 0.74 0.16 -0.45 1.33 3.38 -1.11 -1.68 115.31 117.68 3kai h LEU 88 Ca 0.33 -0.18 0.09 0.00 0.09 0.00 0.00 57.88 58.21 3kai h LEU 88 Cb 0.23 -0.04 -0.07 0.00 0.09 0.00 0.00 40.66 40.87 3kai h LEU 88 CO -0.20 0.30 0.00 0.40 0.09 0.00 0.00 178.44 179.03 3kai h ILE 89 N 0.01 0.65 -0.73 1.22 1.08 -0.91 -1.74 117.51 117.10 3kai h ILE 89 Ca 0.04 -0.04 -0.05 0.00 -0.39 0.00 0.00 64.86 64.42 3kai h ILE 89 Cb 0.19 0.53 -0.03 0.00 -3.07 0.00 0.00 36.82 34.44 3kai h ILE 89 CO -0.00 0.02 0.28 0.78 -0.69 0.00 0.00 178.15 178.54 3kai h ASN 90 N 0.12 1.02 -0.80 1.72 2.35 -0.79 -0.05 115.58 119.15 3kai h ASN 90 Ca 0.23 -0.18 -0.03 0.00 -0.55 0.00 0.00 56.30 55.77 3kai h ASN 90 Cb 0.33 -0.27 -0.04 0.00 0.05 0.00 0.00 38.32 38.40 3kai h ASN 90 CO -0.37 0.93 0.40 1.23 -1.65 0.00 0.00 177.43 177.96 3kai h GLY 91 N 1.06 1.22 1.19 2.83 0.00 -1.04 -1.54 103.07 106.79 3kai h GLY 91 Ca 0.24 -0.59 -0.11 0.00 0.00 0.00 0.00 47.33 46.87 3kai h GLY 91 CO -0.02 0.56 -0.14 -0.97 0.00 0.00 0.00 176.54 175.98 3kai h TYR 92 N 1.12 1.06 -0.76 5.60 0.99 -0.74 -1.32 116.97 122.92 3kai h TYR 92 Ca 0.28 -0.22 -0.02 0.00 2.00 0.00 0.00 58.73 60.77 3kai h TYR 92 Cb 0.10 -0.26 -0.04 0.00 1.00 0.00 0.00 36.73 37.53 3kai h TYR 92 CO 0.01 1.01 0.41 0.82 -0.00 0.00 0.00 178.16 180.41 3kai h ILE 93 N 0.84 1.23 -0.03 -2.88 2.04 -0.86 -0.62 117.51 117.22 3kai h ILE 93 Ca 0.13 -0.59 -0.00 0.00 1.00 0.00 0.00 64.86 65.39 3kai h ILE 93 Cb 0.69 0.23 -0.00 0.00 -0.74 0.00 0.00 36.82 36.99 3kai h ILE 93 CO 0.05 0.26 0.01 1.56 0.00 0.00 0.00 178.15 180.03 3kai h GLN 94 N 1.06 0.05 -0.29 2.37 4.20 -0.89 0.22 115.11 121.83 3kai h GLN 94 Ca 0.27 -0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.95 3kai h GLN 94 Cb 0.05 -0.01 -0.02 0.00 0.30 0.00 0.00 27.48 27.80 3kai h GLN 94 CO -0.04 0.23 0.12 0.87 -0.67 0.00 0.00 178.83 179.34 3kai h LYS 95 N -0.14 0.40 -0.03 1.46 1.57 -1.12 -1.16 116.57 117.56 3kai h LYS 95 Ca 0.01 -0.04 -0.24 0.00 -1.87 0.00 0.00 60.65 58.50 3kai h LYS 95 Cb 0.20 -0.08 0.01 0.00 0.08 0.00 0.00 32.23 32.45 3kai h LYS 95 CO -0.00 0.34 -0.96 0.82 -0.57 0.00 0.00 179.45 179.08 3kai h ILE 96 N 0.41 1.32 -0.19 1.86 2.04 -0.84 -1.88 117.51 120.22 3kai h ILE 96 Ca 0.10 -2.26 -0.12 0.00 1.00 0.00 0.00 64.86 63.58 3kai h ILE 96 Cb 0.08 2.31 -0.01 0.00 -0.74 0.00 0.00 36.82 38.47 3kai h ILE 96 CO -0.01 0.69 -0.41 0.11 0.00 0.00 0.00 178.15 178.53 3kai h LYS 97 N 0.36 0.45 0.00 2.37 1.57 -0.56 -2.67 116.57 118.09 3kai h LYS 97 Ca -0.10 -0.22 -0.03 0.00 -1.87 0.00 0.00 60.65 58.43 3kai h LYS 97 Cb 1.60 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.90 3kai h LYS 97 CO 0.18 0.78 -0.15 0.66 -0.57 0.00 0.00 179.45 180.36 3kai h SER 98 N 0.37 0.00 0.00 0.86 4.64 -1.30 -3.47 113.55 114.65 3kai h SER 98 Ca 0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 3kai h SER 98 Cb 0.88 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.97 3kai h SER 98 CO 0.07 0.15 0.00 0.61 -0.87 0.00 0.00 176.83 176.79 3kai n GLY 99 N -0.05 1.03 0.35 -0.77 0.00 -1.01 -4.92 105.19 99.82 3kai n GLY 99 Ca -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 3kai n GLY 99 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3kai h GLU 100 N 3.53 1.13 -5.02 1.61 4.81 -1.71 -3.43 114.58 115.50 3kai h GLU 100 Ca 0.00 -0.07 -0.34 0.00 -0.13 0.00 0.00 59.36 58.82 3kai h GLU 100 Cb 0.00 -0.25 -0.19 0.00 0.63 0.00 0.00 28.75 28.94 3kai h GLU 100 CO 0.00 0.75 -0.74 -1.21 -0.73 0.00 0.00 179.01 177.08 3kai s GLU 101 N -6.09 0.83 0.23 1.92 0.41 -0.75 -5.04 118.70 110.20 3kai s GLU 101 Ca -0.13 -1.10 0.05 0.00 -0.41 0.00 0.00 54.97 53.38 3kai s GLU 101 Cb 0.18 -0.59 -0.03 0.00 -1.78 0.00 0.00 34.13 31.91 3kai s GLU 101 CO 0.80 0.10 0.32 0.16 -0.49 0.00 0.00 175.26 176.16 3kai s ASP 102 N -2.27 6.21 0.19 -0.19 3.84 -1.26 -4.05 116.67 119.14 3kai s ASP 102 Ca 0.03 0.04 -0.12 0.00 -0.00 0.00 0.00 52.55 52.50 3kai s ASP 102 Cb -0.05 -1.81 0.21 0.00 -1.38 0.00 0.00 42.92 39.90 3kai s ASP 102 CO 0.01 -0.05 1.71 0.15 -0.00 0.00 0.00 175.17 176.99 3kai h PHE 103 N 1.38 0.12 -0.49 2.11 3.57 -1.95 -2.29 116.94 119.38 3kai h PHE 103 Ca -0.51 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 60.97 3kai h PHE 103 Cb 1.23 0.02 -0.02 0.00 2.79 0.00 0.00 35.95 39.97 3kai h PHE 103 CO 0.48 -0.04 0.09 0.93 -2.23 0.00 0.00 178.31 177.54 3kai h GLU 104 N 0.21 0.77 -0.11 1.11 3.07 -1.94 0.13 114.58 117.81 3kai h GLU 104 Ca 0.26 -0.16 -0.04 0.00 -0.50 0.00 0.00 59.36 58.92 3kai h GLU 104 Cb 0.38 -0.11 -0.00 0.00 -0.84 0.00 0.00 28.75 28.17 3kai h GLU 104 CO -0.36 0.71 -0.10 1.03 -1.40 0.00 0.00 179.01 178.89 3kai h SER 105 N 0.74 0.28 -0.72 1.42 0.87 -1.81 -0.83 113.55 113.50 3kai h SER 105 Ca 0.16 -0.47 -0.04 0.00 -1.23 0.00 0.00 61.79 60.21 3kai h SER 105 Cb 0.32 -0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 62.17 3kai h SER 105 CO 0.00 0.69 0.27 -0.07 -0.53 0.00 0.00 176.83 177.19 3kai h LEU 106 N -0.13 1.00 -0.55 2.23 3.38 -1.08 -1.91 115.31 118.25 3kai h LEU 106 Ca 0.02 -0.18 -0.02 0.00 0.09 0.00 0.00 57.88 57.79 3kai h LEU 106 Cb 0.60 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.07 3kai h LEU 106 CO 0.02 0.91 0.28 0.00 0.09 0.00 0.00 178.44 179.74 3kai h ALA 107 N 1.13 0.71 -0.73 1.53 0.00 -0.65 0.21 119.26 121.46 3kai h ALA 107 Ca 0.24 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 3kai h ALA 107 Cb 0.23 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 3kai h ALA 107 CO -0.02 0.27 0.35 0.77 0.00 0.00 0.00 179.25 180.62 3kai h SER 108 N 0.75 0.96 0.07 0.00 0.02 -0.95 -1.90 113.55 112.50 3kai h SER 108 Ca 0.19 -0.13 -0.25 0.00 -0.84 0.00 0.00 61.79 60.75 3kai h SER 108 Cb 0.10 -0.25 0.02 0.00 0.14 0.00 0.00 62.40 62.42 3kai h SER 108 CO -0.03 0.82 -1.03 1.56 -1.14 0.00 0.00 176.83 177.01 3kai h GLN 109 N 1.03 0.57 0.00 3.45 4.20 -1.21 -3.43 115.11 119.72 3kai h GLN 109 Ca 0.25 -0.71 0.00 0.00 0.06 0.00 0.00 58.65 58.25 3kai h GLN 109 Cb 0.12 0.23 0.00 0.00 0.30 0.00 0.00 27.48 28.12 3kai h GLN 109 CO -0.03 1.30 0.00 1.19 -0.67 0.00 0.00 178.83 180.62 3kai n PHE 110 N -3.92 0.00 -2.53 2.96 0.99 0.05 -5.02 117.46 109.98 3kai n PHE 110 Ca -0.13 0.00 -0.41 0.00 -0.00 0.00 0.00 57.45 56.91 3kai n PHE 110 Cb 0.89 0.00 -0.04 0.00 -1.00 0.00 0.00 39.48 39.33 3kai n PHE 110 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.76 177.21 3kai s SER 111 N -0.61 7.26 -0.06 4.37 0.15 -0.72 -4.83 113.70 119.27 3kai s SER 111 Ca 0.00 2.01 0.03 0.00 0.70 0.00 0.00 55.95 58.69 3kai s SER 111 Cb 0.00 -2.59 0.17 0.00 -1.71 0.00 0.00 66.02 61.89 3kai s SER 111 CO 0.00 -0.26 0.84 0.47 1.20 0.00 0.00 173.24 175.49 3kai n ASP 112 N 2.84 2.20 -4.58 5.45 8.00 0.11 -4.75 116.55 125.82 3kai n ASP 112 Ca 0.04 -2.22 -0.31 0.00 0.71 0.00 0.00 54.79 53.01 3kai n ASP 112 Cb 0.47 -0.55 -0.10 0.00 -0.02 0.00 0.00 41.12 40.92 3kai n ASP 112 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3kai h SER 114 N 3.94 0.00 0.42 0.00 4.64 -2.00 -1.63 113.55 118.92 3kai h SER 114 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 3kai h SER 114 Cb 1.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 3kai h SER 114 CO 0.53 0.00 0.00 -1.54 -0.87 0.00 0.00 176.83 174.95 3kai n SER 115 N -2.91 0.00 -0.34 4.97 3.41 -1.26 -2.73 113.62 114.77 3kai n SER 115 Ca -0.02 0.24 0.15 0.00 -0.26 0.00 0.00 58.87 58.98 3kai n SER 115 Cb 0.10 -0.38 0.37 0.00 -0.26 0.00 0.00 64.21 64.04 3kai n SER 115 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kai h ALA 116 N 2.70 1.80 0.00 7.33 0.00 -1.54 0.19 119.26 129.74 3kai h ALA 116 Ca 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 3kai h ALA 116 Cb 0.21 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 3kai h ALA 116 CO 0.00 -0.18 -0.05 0.87 0.00 0.00 0.00 179.25 179.90 3kai h LYS 117 N 0.67 0.00 -0.95 0.00 1.79 -1.78 -0.79 116.57 115.51 3kai h LYS 117 Ca 0.57 0.00 -0.54 0.00 -2.18 0.00 0.00 60.65 58.50 3kai h LYS 117 Cb 1.01 0.00 -0.29 0.00 -1.58 0.00 0.00 32.23 31.37 3kai h LYS 117 CO -0.35 0.05 0.64 0.00 -1.08 0.00 0.00 179.45 178.71 3kai n ALA 118 N -2.44 5.71 -2.24 3.86 0.00 -0.10 -4.93 120.51 120.37 3kai n ALA 118 Ca -0.03 -3.08 -0.18 0.00 0.00 0.00 0.00 53.44 50.15 3kai n ALA 118 Cb 0.13 -1.47 -0.02 0.00 0.00 0.00 0.00 19.45 18.09 3kai n ALA 118 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kai n ARG 119 N -1.08 -1.78 -0.30 0.00 1.74 -0.30 -1.92 116.66 113.01 3kai n ARG 119 Ca 0.59 0.90 0.00 0.00 -0.77 0.00 0.00 57.85 58.57 3kai n ARG 119 Cb 1.37 -5.49 0.00 0.00 -1.02 0.00 0.00 32.46 27.32 3kai n ARG 119 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kai n GLY 120 N -0.82 1.57 3.69 -0.13 0.00 -0.32 -4.68 105.19 104.49 3kai n GLY 120 Ca -0.21 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.39 3kai n GLY 120 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3kai s ASP 121 N -3.23 6.62 0.00 1.61 2.15 -0.81 -1.17 116.67 121.84 3kai s ASP 121 Ca 0.00 2.45 0.22 0.00 0.43 0.00 0.00 52.55 55.65 3kai s ASP 121 Cb 0.00 -2.56 -0.01 0.00 -0.30 0.00 0.00 42.92 40.05 3kai s ASP 121 CO 0.00 -0.89 1.07 0.18 -0.17 0.00 0.00 175.17 175.37 3kai n LEU 122 N 5.78 2.02 0.00 -1.34 4.77 -0.49 -4.89 117.00 122.85 3kai n LEU 122 Ca 0.16 -0.76 0.00 0.00 -0.03 0.00 0.00 56.01 55.38 3kai n LEU 122 Cb 0.41 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.50 3kai n LEU 122 CO 0.63 0.38 -0.01 0.61 -1.33 0.00 0.00 177.39 177.66 3kai n GLY 123 N 1.40 -1.68 3.86 -0.72 0.00 -1.25 -4.92 105.19 101.88 3kai n GLY 123 Ca 0.09 -1.27 -0.33 0.00 0.00 0.00 0.00 46.02 44.51 3kai n GLY 123 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kai s ALA 124 N -1.39 3.53 0.14 4.61 0.00 -1.26 -3.23 121.76 124.15 3kai s ALA 124 Ca 0.00 -0.16 -0.13 0.00 0.00 0.00 0.00 51.96 51.66 3kai s ALA 124 Cb 0.00 -2.53 0.02 0.00 0.00 0.00 0.00 23.12 20.61 3kai s ALA 124 CO 0.00 0.46 0.36 -0.59 0.00 0.00 0.00 175.76 175.99 3kai s PHE 125 N -1.72 0.02 0.51 0.00 -0.12 0.76 -4.94 117.98 112.47 3kai s PHE 125 Ca 0.45 -0.37 0.02 0.00 -0.05 0.00 0.00 56.93 56.98 3kai s PHE 125 Cb -0.12 0.16 -0.01 0.00 -0.63 0.00 0.00 43.02 42.42 3kai s PHE 125 CO 0.20 -0.73 0.05 -1.54 -0.05 0.00 0.00 175.22 173.15 3kai s SER 126 N -2.87 4.18 0.60 1.98 1.04 -1.26 -1.65 113.70 115.72 3kai s SER 126 Ca 0.08 -1.58 -0.19 0.00 0.48 0.00 0.00 55.95 54.74 3kai s SER 126 Cb 0.02 0.44 -0.03 0.00 0.10 0.00 0.00 66.02 66.55 3kai s SER 126 CO -0.07 -0.85 1.25 -0.13 0.98 0.00 0.00 173.24 174.42 3kai s ARG 127 N -3.91 2.88 0.00 4.02 0.52 -1.26 -3.63 118.95 117.57 3kai s ARG 127 Ca 0.11 1.94 0.00 0.00 -0.52 0.00 0.00 55.73 57.26 3kai s ARG 127 Cb 0.02 -1.95 0.00 0.00 0.52 0.00 0.00 34.95 33.54 3kai s ARG 127 CO 0.06 -1.31 0.00 0.41 0.02 0.00 0.00 175.30 174.48 3kai n GLY 128 N 0.66 0.72 0.02 -3.53 0.00 -1.26 -5.00 105.19 96.80 3kai n GLY 128 Ca 0.14 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.13 3kai n GLY 128 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3kai n GLN 129 N -1.99 1.52 -3.64 1.61 6.02 -1.24 -5.08 117.38 114.58 3kai n GLN 129 Ca 0.00 0.01 -0.20 0.00 -0.01 0.00 0.00 57.00 56.80 3kai n GLN 129 Cb 0.00 -1.09 -0.02 0.00 1.02 0.00 0.00 30.24 30.16 3kai n GLN 129 CO 0.00 0.00 0.00 -1.64 -1.01 0.00 0.00 177.06 174.41 3kai s MET 130 N -2.08 3.02 0.54 -1.09 -1.94 -1.26 -5.07 119.30 111.41 3kai s MET 130 Ca -0.04 -1.08 -0.20 0.00 -1.71 0.00 0.00 55.69 52.66 3kai s MET 130 Cb 0.01 -2.71 -0.07 0.00 2.01 0.00 0.00 34.83 34.07 3kai s MET 130 CO 0.12 0.11 0.88 1.04 -0.01 0.00 0.00 175.02 177.16 3kai n GLN 131 N -1.52 0.95 -0.29 2.03 6.02 -1.26 -4.68 117.38 118.63 3kai n GLN 131 Ca -0.02 0.36 -0.05 0.00 -0.01 0.00 0.00 57.00 57.29 3kai n GLN 131 Cb 0.58 -2.03 0.07 0.00 1.02 0.00 0.00 30.24 29.89 3kai n GLN 131 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 177.06 175.83 3kai h LYS 132 N 0.76 1.08 -0.40 -1.09 1.63 -1.98 -0.66 116.57 115.91 3kai h LYS 132 Ca -0.47 -0.10 -0.08 0.00 -0.85 0.00 0.00 60.65 59.16 3kai h LYS 132 Cb 1.36 -0.23 -0.02 0.00 -0.60 0.00 0.00 32.23 32.75 3kai h LYS 132 CO 0.52 0.76 -0.08 -1.35 -3.45 0.00 0.00 179.45 175.85 3kai h PRO 133 N 1.09 0.69 -0.11 1.90 0.11 -1.90 0.31 132.00 134.09 3kai h PRO 133 Ca 0.28 -0.21 -0.00 0.00 0.11 0.00 0.00 66.00 66.19 3kai h PRO 133 Cb -0.04 -0.07 -0.00 0.00 0.11 0.00 0.00 31.00 31.00 3kai h PRO 133 CO -0.05 0.76 0.06 0.35 -0.21 0.00 0.00 178.00 178.90 3kai h PHE 134 N 0.63 0.15 -0.09 0.65 3.57 -1.73 -1.68 116.94 118.45 3kai h PHE 134 Ca 0.12 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.60 3kai h PHE 134 Cb 0.52 -0.05 -0.00 0.00 2.79 0.00 0.00 35.95 39.21 3kai h PHE 134 CO 0.02 0.18 0.02 1.49 -2.23 0.00 0.00 178.31 177.79 3kai h GLU 135 N 0.07 0.14 -0.38 1.11 4.81 -0.76 -0.10 114.58 119.47 3kai h GLU 135 Ca 0.04 -0.04 0.04 0.00 -0.13 0.00 0.00 59.36 59.27 3kai h GLU 135 Cb 0.08 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.41 3kai h GLU 135 CO -0.01 0.35 0.16 -0.44 -0.73 0.00 0.00 179.01 178.34 3kai h ASP 136 N -0.09 0.20 -0.51 1.04 3.32 -0.42 -0.90 116.42 119.06 3kai h ASP 136 Ca 0.03 0.03 -0.00 0.00 0.02 0.00 0.00 57.03 57.11 3kai h ASP 136 Cb 0.28 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.80 3kai h ASP 136 CO 0.00 0.15 0.30 0.00 -1.72 0.00 0.00 179.24 177.98 3kai h ALA 137 N 1.23 0.65 -0.59 3.45 0.00 -1.14 -2.25 119.26 120.61 3kai h ALA 137 Ca 0.17 -0.07 0.10 0.00 0.00 0.00 0.00 54.91 55.11 3kai h ALA 137 Cb 0.12 -0.21 -0.08 0.00 0.00 0.00 0.00 17.79 17.63 3kai h ALA 137 CO -0.15 0.14 0.16 0.77 0.00 0.00 0.00 179.25 180.17 3kai h SER 138 N 0.68 0.09 1.41 0.00 0.02 -0.64 -2.04 113.55 113.07 3kai h SER 138 Ca 0.18 0.10 0.00 0.00 -0.84 0.00 0.00 61.79 61.23 3kai h SER 138 Cb -0.00 0.11 0.00 0.00 0.14 0.00 0.00 62.40 62.65 3kai h SER 138 CO -0.03 0.06 0.00 -0.26 -1.14 0.00 0.00 176.83 175.45 3kai h PHE 139 N 0.31 0.00 0.00 3.45 -1.00 -0.97 -3.09 116.94 115.64 3kai h PHE 139 Ca 0.30 0.00 0.00 0.00 2.81 0.00 0.00 57.97 61.08 3kai h PHE 139 Cb 0.42 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.98 3kai h PHE 139 CO -0.21 0.00 -0.72 0.00 -1.61 0.00 0.00 178.31 175.77 3kai n ALA 140 N -1.99 3.63 -1.79 2.45 0.00 -0.82 -4.89 120.51 117.09 3kai n ALA 140 Ca 0.03 -0.39 -0.35 0.00 0.00 0.00 0.00 53.44 52.72 3kai n ALA 140 Cb 0.40 -1.04 -0.05 0.00 0.00 0.00 0.00 19.45 18.76 3kai n ALA 140 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3kai s LEU 141 N -3.36 4.09 0.53 0.00 1.43 -0.86 -4.94 118.68 115.58 3kai s LEU 141 Ca 0.08 1.89 -0.10 0.00 -1.03 0.00 0.00 54.13 54.97 3kai s LEU 141 Cb 0.16 -4.29 -0.05 0.00 0.03 0.00 0.00 46.19 42.04 3kai s LEU 141 CO 0.75 -0.40 0.91 -0.13 0.23 0.00 0.00 176.35 177.71 3kai s ARG 142 N -2.67 3.66 0.17 1.70 0.52 -1.26 -4.97 118.95 116.09 3kai s ARG 142 Ca 0.58 0.56 -0.33 0.00 -0.52 0.00 0.00 55.73 56.03 3kai s ARG 142 Cb -0.17 -2.23 -0.13 0.00 0.52 0.00 0.00 34.95 32.94 3kai s ARG 142 CO 0.22 -0.33 1.65 2.41 0.02 0.00 0.00 175.30 179.27 3kai n THR 143 N -2.20 0.04 0.00 0.02 -1.04 -1.26 -0.99 114.28 108.85 3kai n THR 143 Ca 0.04 -0.01 0.00 0.00 -2.04 0.00 0.00 64.05 62.04 3kai n THR 143 Cb 0.54 -1.74 0.00 0.00 -1.82 0.00 0.00 70.33 67.32 3kai n THR 143 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3kai n GLY 144 N 3.69 1.46 3.86 3.41 0.00 0.15 -5.02 105.19 112.73 3kai n GLY 144 Ca 0.17 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.85 3kai n GLY 144 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3kai s GLU 145 N -0.69 3.90 0.01 1.61 2.12 -0.16 -4.80 118.70 120.68 3kai s GLU 145 Ca 0.00 0.38 0.02 0.00 0.36 0.00 0.00 54.97 55.74 3kai s GLU 145 Cb 0.00 -2.85 -0.04 0.00 0.26 0.00 0.00 34.13 31.50 3kai s GLU 145 CO 0.00 0.44 -0.03 1.41 -0.54 0.00 0.00 175.26 176.54 3kai s MET 146 N -2.22 2.67 0.75 4.30 -2.45 -1.26 -1.52 119.30 119.57 3kai s MET 146 Ca 0.40 -0.67 -0.09 0.00 -1.25 0.00 0.00 55.69 54.07 3kai s MET 146 Cb -0.14 -2.59 0.06 0.00 1.25 0.00 0.00 34.83 33.42 3kai s MET 146 CO 0.20 0.61 1.09 -1.54 1.05 0.00 0.00 175.02 176.43 3kai s SER 147 N -1.54 4.74 0.04 1.11 1.04 0.20 -4.74 113.70 114.55 3kai s SER 147 Ca 0.19 0.67 0.00 0.00 0.48 0.00 0.00 55.95 57.28 3kai s SER 147 Cb -0.11 -1.26 0.00 0.00 0.10 0.00 0.00 66.02 64.74 3kai s SER 147 CO 0.09 -1.71 0.00 0.61 0.98 0.00 0.00 173.24 173.22 3kai n GLY 148 N -3.10 -0.12 3.73 7.32 0.00 -0.37 -4.56 105.19 108.09 3kai n GLY 148 Ca 0.08 -1.73 -0.42 0.00 0.00 0.00 0.00 46.02 43.95 3kai n GLY 148 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3kai s PRO 149 N 0.55 4.26 -0.13 1.61 0.02 -1.26 -4.56 135.00 135.48 3kai s PRO 149 Ca 0.00 2.29 0.01 0.00 0.02 0.00 0.00 61.00 63.32 3kai s PRO 149 Cb 0.00 -3.15 0.02 0.00 0.02 0.00 0.00 34.50 31.39 3kai s PRO 149 CO 0.00 -0.49 -0.15 0.08 -0.33 0.00 0.00 177.00 176.11 3kai s VAL 150 N 0.58 1.55 -0.14 3.83 1.01 -0.45 -4.76 120.40 122.03 3kai s VAL 150 Ca 0.64 -0.64 -0.11 0.00 0.00 0.00 0.00 61.98 61.86 3kai s VAL 150 Cb -0.42 -1.44 -0.05 0.00 0.00 0.00 0.00 36.38 34.47 3kai s VAL 150 CO 0.37 0.45 0.23 -0.36 0.00 0.00 0.00 175.10 175.79 3kai s PHE 151 N 1.28 3.52 0.41 5.22 0.40 -1.26 -0.20 117.98 127.34 3kai s PHE 151 Ca 0.00 0.57 0.05 0.00 -0.60 0.00 0.00 56.93 56.95 3kai s PHE 151 Cb -0.14 -2.19 -0.02 0.00 0.51 0.00 0.00 43.02 41.19 3kai s PHE 151 CO -0.07 0.44 0.18 0.95 0.70 0.00 0.00 175.22 177.42 3kai s THR 152 N -0.16 0.38 0.49 0.64 -4.23 -0.35 -4.75 115.64 107.65 3kai s THR 152 Ca 0.15 -2.00 0.40 0.00 -1.18 0.00 0.00 61.69 59.06 3kai s THR 152 Cb -0.13 -2.31 0.40 0.00 1.34 0.00 0.00 72.50 71.80 3kai s THR 152 CO 0.04 0.00 2.23 0.44 -0.54 0.00 0.00 174.62 176.79 3kai h ASP 153 N 1.79 0.00 0.87 3.99 3.32 -1.98 -2.50 116.42 121.92 3kai h ASP 153 Ca -0.32 0.00 -0.23 0.00 0.02 0.00 0.00 57.03 56.50 3kai h ASP 153 Cb 1.27 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.79 3kai h ASP 153 CO 0.49 0.00 -1.15 0.28 -1.72 0.00 0.00 179.24 177.15 3kai h SER 154 N 0.00 0.06 0.00 6.45 0.02 -1.94 0.13 113.55 118.26 3kai h SER 154 Ca 0.00 -0.07 0.00 0.00 -0.84 0.00 0.00 61.79 60.88 3kai h SER 154 Cb 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 62.52 3kai h SER 154 CO 0.00 1.06 0.00 0.61 -1.14 0.00 0.00 176.83 177.36 3kai n GLY 155 N 1.41 -0.42 3.29 -3.77 0.00 -0.94 -4.59 105.19 100.16 3kai n GLY 155 Ca -0.04 -0.46 -0.32 0.00 0.00 0.00 0.00 46.02 45.20 3kai n GLY 155 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kai s ILE 156 N -3.54 2.20 0.06 -0.61 1.01 -0.69 -1.21 121.20 118.41 3kai s ILE 156 Ca 0.00 -1.01 0.09 0.00 0.00 0.00 0.00 60.65 59.73 3kai s ILE 156 Cb 0.00 -1.81 -0.03 0.00 0.01 0.00 0.00 42.46 40.63 3kai s ILE 156 CO 0.00 0.57 -0.25 -1.00 0.00 0.00 0.00 174.94 174.25 3kai s HIS 157 N -0.14 2.35 -0.15 3.97 3.76 0.71 -0.68 115.29 125.11 3kai s HIS 157 Ca -0.04 -0.39 -0.04 0.00 -0.15 0.00 0.00 55.06 54.45 3kai s HIS 157 Cb -0.14 -1.38 -0.03 0.00 1.11 0.00 0.00 32.58 32.14 3kai s HIS 157 CO 0.04 0.17 -0.04 0.42 -0.85 0.00 0.00 174.74 174.48 3kai s ILE 158 N -0.86 3.91 -0.11 0.60 1.01 -0.25 -1.34 121.20 124.16 3kai s ILE 158 Ca 0.12 -0.35 0.03 0.00 0.00 0.00 0.00 60.65 60.45 3kai s ILE 158 Cb -0.10 -2.71 -0.00 0.00 0.01 0.00 0.00 42.46 39.65 3kai s ILE 158 CO 0.03 0.49 -0.21 -0.63 0.00 0.00 0.00 174.94 174.63 3kai s ILE 159 N 0.34 2.37 -0.19 2.92 1.01 -1.26 -0.97 121.20 125.42 3kai s ILE 159 Ca -0.04 -0.91 -0.02 0.00 0.00 0.00 0.00 60.65 59.68 3kai s ILE 159 Cb -0.14 -1.93 -0.01 0.00 0.01 0.00 0.00 42.46 40.39 3kai s ILE 159 CO 0.03 0.55 -0.09 -0.22 0.00 0.00 0.00 174.94 175.21 3kai s LEU 160 N 0.33 2.73 -0.22 2.97 2.96 0.19 -0.63 118.68 127.01 3kai s LEU 160 Ca -0.16 -0.41 -0.25 0.00 -0.22 0.00 0.00 54.13 53.09 3kai s LEU 160 Cb -0.17 -1.66 -0.01 0.00 0.50 0.00 0.00 46.19 44.85 3kai s LEU 160 CO 0.08 0.03 0.83 -0.60 -1.32 0.00 0.00 176.35 175.37 3kai s ARG 161 N 1.14 4.21 -0.02 1.98 3.52 -0.57 -0.91 118.95 128.30 3kai s ARG 161 Ca 0.01 0.95 0.16 0.00 -0.13 0.00 0.00 55.73 56.73 3kai s ARG 161 Cb -0.14 -3.63 -0.25 0.00 -1.56 0.00 0.00 34.95 29.37 3kai s ARG 161 CO -0.03 -0.47 0.37 0.25 -0.81 0.00 0.00 175.30 174.62 3kai n THR 162 N 5.11 0.00 -1.59 4.11 -2.24 0.20 0.30 114.28 120.17 3kai n THR 162 Ca 0.05 -0.36 0.00 0.00 -2.27 0.00 0.00 64.05 61.47 3kai n THR 162 Cb 0.48 0.17 0.00 0.00 -2.10 0.00 0.00 70.33 68.88 3kai n THR 162 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88