USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 THR OG1 : rot 180:sc= 0.0734 USER MOD Set 1.2: A 15 THR OG1 : rot -84:sc= 0.0712 USER MOD Single : A 1 GLN : amide:sc= 0 K(o=0,f=0.64) USER MOD Single : A 1 GLN N :NH3+ 146:sc= 0.0641 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 86:sc= 0 USER MOD Single : A 10 THR OG1 : rot -20:sc= 0.115 USER MOD Single : A 11 ASN : amide:sc= 0.702 K(o=0.7,f=-3.5!) USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0341) USER MOD Single : A 20 ASN : amide:sc= -1.78! C(o=-1.8!,f=-11!) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= -1.22 (180deg=-1.77!) USER MOD Single : A 31 THR OG1 : rot 59:sc= 1.23 USER MOD Single : A 32 LYS NZ :NH3+ -123:sc= 0.0126 (180deg=-1.73) USER MOD Single : A 38 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.066) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -5.889 -9.490 -8.497 1.00 43.14 N ATOM 2 CA GLN A 1 -4.665 -9.869 -7.760 1.00 60.42 C ATOM 3 C GLN A 1 -3.780 -8.621 -7.560 1.00 13.20 C ATOM 4 O GLN A 1 -3.813 -7.703 -8.392 1.00 40.03 O ATOM 5 CB GLN A 1 -3.891 -10.967 -8.538 1.00 34.15 C ATOM 6 CG GLN A 1 -2.726 -11.611 -7.757 1.00 11.25 C ATOM 7 CD GLN A 1 -1.804 -12.457 -8.636 1.00 61.14 C ATOM 8 OE1 GLN A 1 -0.808 -11.962 -9.175 1.00 52.22 O ATOM 9 NE2 GLN A 1 -2.132 -13.729 -8.804 1.00 14.40 N ATOM 0 H1 GLN A 1 -6.180 -10.275 -9.114 1.00 43.14 H new ATOM 0 H2 GLN A 1 -6.651 -9.281 -7.821 1.00 43.14 H new ATOM 0 H3 GLN A 1 -5.699 -8.647 -9.076 1.00 43.14 H new ATOM 0 HA GLN A 1 -4.939 -10.270 -6.784 1.00 60.42 H new ATOM 0 HB2 GLN A 1 -4.592 -11.749 -8.829 1.00 34.15 H new ATOM 0 HB3 GLN A 1 -3.498 -10.533 -9.457 1.00 34.15 H new ATOM 0 HG2 GLN A 1 -2.141 -10.826 -7.278 1.00 11.25 H new ATOM 0 HG3 GLN A 1 -3.132 -12.236 -6.962 1.00 11.25 H new ATOM 0 HE21 GLN A 1 -2.961 -14.107 -8.345 1.00 14.40 H new ATOM 0 HE22 GLN A 1 -1.556 -14.331 -9.392 1.00 14.40 H new ATOM 20 N CYS A 2 -3.006 -8.608 -6.453 1.00 11.24 N ATOM 21 CA CYS A 2 -2.022 -7.550 -6.123 1.00 11.12 C ATOM 22 C CYS A 2 -2.707 -6.174 -5.897 1.00 2.11 C ATOM 23 O CYS A 2 -3.072 -5.486 -6.854 1.00 75.42 O ATOM 24 CB CYS A 2 -0.917 -7.463 -7.204 1.00 22.00 C ATOM 25 SG CYS A 2 -0.163 -9.057 -7.674 1.00 10.50 S ATOM 0 H CYS A 2 -3.047 -9.346 -5.750 1.00 11.24 H new ATOM 0 HA CYS A 2 -1.547 -7.827 -5.182 1.00 11.12 H new ATOM 0 HB2 CYS A 2 -1.340 -7.002 -8.097 1.00 22.00 H new ATOM 0 HB3 CYS A 2 -0.131 -6.799 -6.844 1.00 22.00 H new ATOM 30 N TYR A 3 -2.873 -5.797 -4.618 1.00 4.33 N ATOM 31 CA TYR A 3 -3.634 -4.593 -4.213 1.00 55.24 C ATOM 32 C TYR A 3 -2.995 -3.288 -4.743 1.00 54.20 C ATOM 33 O TYR A 3 -1.874 -2.942 -4.363 1.00 74.30 O ATOM 34 CB TYR A 3 -3.724 -4.553 -2.675 1.00 61.22 C ATOM 35 CG TYR A 3 -4.650 -3.471 -2.097 1.00 60.44 C ATOM 36 CD1 TYR A 3 -5.984 -3.360 -2.506 1.00 0.53 C ATOM 37 CD2 TYR A 3 -4.194 -2.560 -1.149 1.00 33.24 C ATOM 38 CE1 TYR A 3 -6.813 -2.380 -1.989 1.00 2.13 C ATOM 39 CE2 TYR A 3 -5.015 -1.585 -0.637 1.00 3.03 C ATOM 40 CZ TYR A 3 -6.320 -1.490 -1.054 1.00 61.33 C ATOM 41 OH TYR A 3 -7.133 -0.502 -0.532 1.00 41.12 O ATOM 0 H TYR A 3 -2.484 -6.317 -3.831 1.00 4.33 H new ATOM 0 HA TYR A 3 -4.630 -4.658 -4.651 1.00 55.24 H new ATOM 0 HB2 TYR A 3 -4.066 -5.526 -2.323 1.00 61.22 H new ATOM 0 HB3 TYR A 3 -2.722 -4.402 -2.273 1.00 61.22 H new ATOM 0 HD1 TYR A 3 -6.373 -4.052 -3.238 1.00 0.53 H new ATOM 0 HD2 TYR A 3 -3.171 -2.621 -0.808 1.00 33.24 H new ATOM 0 HE1 TYR A 3 -7.840 -2.311 -2.315 1.00 2.13 H new ATOM 0 HE2 TYR A 3 -4.633 -0.890 0.096 1.00 3.03 H new ATOM 0 HH TYR A 3 -6.625 0.033 0.112 1.00 41.12 H new ATOM 51 N THR A 4 -3.727 -2.590 -5.627 1.00 53.25 N ATOM 52 CA THR A 4 -3.302 -1.302 -6.202 1.00 42.41 C ATOM 53 C THR A 4 -3.958 -0.121 -5.438 1.00 61.33 C ATOM 54 O THR A 4 -5.167 -0.133 -5.168 1.00 45.22 O ATOM 55 CB THR A 4 -3.657 -1.245 -7.728 1.00 52.43 C ATOM 56 OG1 THR A 4 -3.150 -2.429 -8.373 1.00 71.44 O ATOM 57 CG2 THR A 4 -3.082 0.006 -8.439 1.00 2.15 C ATOM 0 H THR A 4 -4.636 -2.905 -5.965 1.00 53.25 H new ATOM 0 HA THR A 4 -2.221 -1.213 -6.097 1.00 42.41 H new ATOM 0 HB THR A 4 -4.743 -1.187 -7.804 1.00 52.43 H new ATOM 0 HG1 THR A 4 -3.370 -2.401 -9.328 1.00 71.44 H new ATOM 0 HG21 THR A 4 -3.362 -0.013 -9.492 1.00 2.15 H new ATOM 0 HG22 THR A 4 -3.483 0.906 -7.973 1.00 2.15 H new ATOM 0 HG23 THR A 4 -1.995 0.006 -8.353 1.00 2.15 H new ATOM 65 N PHE A 5 -3.120 0.868 -5.081 1.00 3.04 N ATOM 66 CA PHE A 5 -3.506 2.084 -4.338 1.00 51.22 C ATOM 67 C PHE A 5 -2.522 3.209 -4.709 1.00 1.12 C ATOM 68 O PHE A 5 -1.313 2.969 -4.792 1.00 31.24 O ATOM 69 CB PHE A 5 -3.497 1.813 -2.795 1.00 32.43 C ATOM 70 CG PHE A 5 -2.236 1.103 -2.271 1.00 5.34 C ATOM 71 CD1 PHE A 5 -2.096 -0.272 -2.424 1.00 43.01 C ATOM 72 CD2 PHE A 5 -1.200 1.796 -1.643 1.00 43.13 C ATOM 73 CE1 PHE A 5 -0.984 -0.939 -1.973 1.00 33.30 C ATOM 74 CE2 PHE A 5 -0.075 1.128 -1.190 1.00 42.54 C ATOM 75 CZ PHE A 5 0.032 -0.244 -1.357 1.00 73.02 C ATOM 0 H PHE A 5 -2.126 0.844 -5.307 1.00 3.04 H new ATOM 0 HA PHE A 5 -4.519 2.382 -4.607 1.00 51.22 H new ATOM 0 HB2 PHE A 5 -3.605 2.764 -2.273 1.00 32.43 H new ATOM 0 HB3 PHE A 5 -4.368 1.209 -2.541 1.00 32.43 H new ATOM 0 HD1 PHE A 5 -2.883 -0.830 -2.910 1.00 43.01 H new ATOM 0 HD2 PHE A 5 -1.277 2.865 -1.509 1.00 43.13 H new ATOM 0 HE1 PHE A 5 -0.906 -2.009 -2.101 1.00 33.30 H new ATOM 0 HE2 PHE A 5 0.720 1.676 -0.706 1.00 42.54 H new ATOM 0 HZ PHE A 5 0.910 -0.766 -1.005 1.00 73.02 H new ATOM 85 N ARG A 6 -3.034 4.434 -4.909 1.00 4.00 N ATOM 86 CA ARG A 6 -2.226 5.575 -5.399 1.00 23.24 C ATOM 87 C ARG A 6 -2.259 6.730 -4.394 1.00 21.31 C ATOM 88 O ARG A 6 -3.341 7.216 -4.042 1.00 42.44 O ATOM 89 CB ARG A 6 -2.767 6.055 -6.774 1.00 71.42 C ATOM 90 CG ARG A 6 -1.990 7.235 -7.406 1.00 25.32 C ATOM 91 CD ARG A 6 -2.558 7.661 -8.774 1.00 43.21 C ATOM 92 NE ARG A 6 -1.820 8.803 -9.343 1.00 63.14 N ATOM 93 CZ ARG A 6 -2.373 9.902 -9.885 1.00 22.15 C ATOM 94 NH1 ARG A 6 -3.697 10.043 -9.953 1.00 52.14 N ATOM 95 NH2 ARG A 6 -1.584 10.858 -10.363 1.00 31.03 N ATOM 0 H ARG A 6 -4.013 4.666 -4.739 1.00 4.00 H new ATOM 0 HA ARG A 6 -1.194 5.244 -5.514 1.00 23.24 H new ATOM 0 HB2 ARG A 6 -2.749 5.215 -7.468 1.00 71.42 H new ATOM 0 HB3 ARG A 6 -3.810 6.348 -6.655 1.00 71.42 H new ATOM 0 HG2 ARG A 6 -2.016 8.087 -6.726 1.00 25.32 H new ATOM 0 HG3 ARG A 6 -0.944 6.953 -7.524 1.00 25.32 H new ATOM 0 HD2 ARG A 6 -2.512 6.819 -9.464 1.00 43.21 H new ATOM 0 HD3 ARG A 6 -3.609 7.926 -8.664 1.00 43.21 H new ATOM 0 HE ARG A 6 -0.801 8.755 -9.324 1.00 63.14 H new ATOM 0 HH11 ARG A 6 -4.307 9.310 -9.590 1.00 52.14 H new ATOM 0 HH12 ARG A 6 -4.100 10.883 -10.367 1.00 52.14 H new ATOM 0 HH21 ARG A 6 -0.570 10.753 -10.316 1.00 31.03 H new ATOM 0 HH22 ARG A 6 -1.992 11.696 -10.777 1.00 31.03 H new ATOM 109 N SER A 7 -1.074 7.171 -3.941 1.00 51.32 N ATOM 110 CA SER A 7 -0.941 8.338 -3.058 1.00 2.32 C ATOM 111 C SER A 7 -0.768 9.600 -3.920 1.00 73.53 C ATOM 112 O SER A 7 0.133 9.656 -4.772 1.00 32.03 O ATOM 113 CB SER A 7 0.254 8.157 -2.086 1.00 1.42 C ATOM 114 OG SER A 7 0.499 9.338 -1.326 1.00 45.31 O ATOM 0 H SER A 7 -0.185 6.729 -4.176 1.00 51.32 H new ATOM 0 HA SER A 7 -1.841 8.441 -2.451 1.00 2.32 H new ATOM 0 HB2 SER A 7 0.051 7.325 -1.411 1.00 1.42 H new ATOM 0 HB3 SER A 7 1.148 7.897 -2.653 1.00 1.42 H new ATOM 0 HG SER A 7 -0.070 9.337 -0.528 1.00 45.31 H new ATOM 120 N GLU A 8 -1.655 10.590 -3.704 1.00 61.22 N ATOM 121 CA GLU A 8 -1.600 11.908 -4.376 1.00 61.12 C ATOM 122 C GLU A 8 -0.308 12.663 -3.986 1.00 72.44 C ATOM 123 O GLU A 8 0.292 13.365 -4.809 1.00 30.10 O ATOM 124 CB GLU A 8 -2.847 12.749 -3.976 1.00 51.04 C ATOM 125 CG GLU A 8 -2.927 14.161 -4.603 1.00 52.41 C ATOM 126 CD GLU A 8 -3.998 15.049 -3.948 1.00 24.42 C ATOM 127 OE1 GLU A 8 -3.707 15.659 -2.895 1.00 4.34 O ATOM 128 OE2 GLU A 8 -5.136 15.126 -4.467 1.00 31.22 O ATOM 0 H GLU A 8 -2.436 10.500 -3.054 1.00 61.22 H new ATOM 0 HA GLU A 8 -1.597 11.753 -5.455 1.00 61.12 H new ATOM 0 HB2 GLU A 8 -3.743 12.195 -4.257 1.00 51.04 H new ATOM 0 HB3 GLU A 8 -2.862 12.851 -2.891 1.00 51.04 H new ATOM 0 HG2 GLU A 8 -1.956 14.647 -4.514 1.00 52.41 H new ATOM 0 HG3 GLU A 8 -3.141 14.068 -5.668 1.00 52.41 H new ATOM 135 N CYS A 9 0.117 12.458 -2.719 1.00 44.31 N ATOM 136 CA CYS A 9 1.268 13.153 -2.100 1.00 1.32 C ATOM 137 C CYS A 9 2.599 12.900 -2.850 1.00 51.21 C ATOM 138 O CYS A 9 3.507 13.731 -2.809 1.00 55.34 O ATOM 139 CB CYS A 9 1.411 12.716 -0.625 1.00 35.33 C ATOM 140 SG CYS A 9 -0.012 13.114 0.445 1.00 73.41 S ATOM 0 H CYS A 9 -0.336 11.796 -2.089 1.00 44.31 H new ATOM 0 HA CYS A 9 1.064 14.222 -2.161 1.00 1.32 H new ATOM 0 HB2 CYS A 9 1.577 11.639 -0.596 1.00 35.33 H new ATOM 0 HB3 CYS A 9 2.301 13.187 -0.208 1.00 35.33 H new ATOM 145 N THR A 10 2.687 11.762 -3.551 1.00 44.23 N ATOM 146 CA THR A 10 3.919 11.313 -4.216 1.00 22.01 C ATOM 147 C THR A 10 3.687 11.210 -5.735 1.00 43.54 C ATOM 148 O THR A 10 4.653 11.099 -6.503 1.00 52.02 O ATOM 149 CB THR A 10 4.366 9.915 -3.663 1.00 65.32 C ATOM 150 OG1 THR A 10 5.614 9.502 -4.238 1.00 71.33 O ATOM 151 CG2 THR A 10 3.320 8.828 -3.930 1.00 75.21 C ATOM 0 H THR A 10 1.902 11.123 -3.674 1.00 44.23 H new ATOM 0 HA THR A 10 4.704 12.041 -4.014 1.00 22.01 H new ATOM 0 HB THR A 10 4.480 10.038 -2.586 1.00 65.32 H new ATOM 0 HG1 THR A 10 5.774 10.001 -5.066 1.00 71.33 H new ATOM 0 HG21 THR A 10 3.673 7.878 -3.530 1.00 75.21 H new ATOM 0 HG22 THR A 10 2.382 9.100 -3.447 1.00 75.21 H new ATOM 0 HG23 THR A 10 3.161 8.732 -5.004 1.00 75.21 H new ATOM 159 N ASN A 11 2.378 11.206 -6.130 1.00 14.33 N ATOM 160 CA ASN A 11 1.896 11.009 -7.529 1.00 64.22 C ATOM 161 C ASN A 11 1.942 9.513 -7.965 1.00 1.42 C ATOM 162 O ASN A 11 1.116 9.075 -8.777 1.00 23.55 O ATOM 163 CB ASN A 11 2.664 11.932 -8.525 1.00 31.05 C ATOM 164 CG ASN A 11 2.334 11.715 -10.014 1.00 34.30 C ATOM 165 OD1 ASN A 11 1.180 11.507 -10.403 1.00 14.01 O ATOM 166 ND2 ASN A 11 3.356 11.745 -10.865 1.00 4.14 N ATOM 0 H ASN A 11 1.614 11.343 -5.468 1.00 14.33 H new ATOM 0 HA ASN A 11 0.846 11.302 -7.553 1.00 64.22 H new ATOM 0 HB2 ASN A 11 2.451 12.970 -8.270 1.00 31.05 H new ATOM 0 HB3 ASN A 11 3.734 11.782 -8.382 1.00 31.05 H new ATOM 0 HD21 ASN A 11 3.195 11.595 -11.861 1.00 4.14 H new ATOM 0 HD22 ASN A 11 4.301 11.919 -10.522 1.00 4.14 H new ATOM 173 N LYS A 12 2.887 8.736 -7.396 1.00 3.41 N ATOM 174 CA LYS A 12 3.111 7.325 -7.765 1.00 4.33 C ATOM 175 C LYS A 12 1.981 6.414 -7.247 1.00 41.14 C ATOM 176 O LYS A 12 1.479 6.589 -6.126 1.00 20.44 O ATOM 177 CB LYS A 12 4.471 6.813 -7.203 1.00 74.44 C ATOM 178 CG LYS A 12 5.728 7.514 -7.766 1.00 63.33 C ATOM 179 CD LYS A 12 7.041 6.840 -7.290 1.00 70.21 C ATOM 180 CE LYS A 12 8.311 7.544 -7.795 1.00 10.10 C ATOM 181 NZ LYS A 12 8.434 8.929 -7.273 1.00 5.00 N ATOM 0 H LYS A 12 3.517 9.071 -6.667 1.00 3.41 H new ATOM 0 HA LYS A 12 3.125 7.283 -8.854 1.00 4.33 H new ATOM 0 HB2 LYS A 12 4.465 6.931 -6.119 1.00 74.44 H new ATOM 0 HB3 LYS A 12 4.550 5.745 -7.406 1.00 74.44 H new ATOM 0 HG2 LYS A 12 5.691 7.502 -8.855 1.00 63.33 H new ATOM 0 HG3 LYS A 12 5.727 8.560 -7.458 1.00 63.33 H new ATOM 0 HD2 LYS A 12 7.055 6.820 -6.200 1.00 70.21 H new ATOM 0 HD3 LYS A 12 7.051 5.804 -7.628 1.00 70.21 H new ATOM 0 HE2 LYS A 12 9.186 6.967 -7.497 1.00 10.10 H new ATOM 0 HE3 LYS A 12 8.301 7.568 -8.885 1.00 10.10 H new ATOM 0 HZ1 LYS A 12 9.345 9.333 -7.571 1.00 5.00 H new ATOM 0 HZ2 LYS A 12 7.658 9.511 -7.648 1.00 5.00 H new ATOM 0 HZ3 LYS A 12 8.385 8.914 -6.234 1.00 5.00 H new ATOM 195 N GLU A 13 1.595 5.442 -8.086 1.00 22.40 N ATOM 196 CA GLU A 13 0.692 4.355 -7.699 1.00 53.45 C ATOM 197 C GLU A 13 1.508 3.115 -7.321 1.00 11.30 C ATOM 198 O GLU A 13 2.613 2.886 -7.836 1.00 63.31 O ATOM 199 CB GLU A 13 -0.325 4.050 -8.830 1.00 11.13 C ATOM 200 CG GLU A 13 0.283 3.635 -10.183 1.00 44.52 C ATOM 201 CD GLU A 13 -0.770 3.517 -11.294 1.00 45.15 C ATOM 202 OE1 GLU A 13 -1.584 2.569 -11.249 1.00 50.45 O ATOM 203 OE2 GLU A 13 -0.806 4.382 -12.198 1.00 42.14 O ATOM 0 H GLU A 13 1.904 5.390 -9.057 1.00 22.40 H new ATOM 0 HA GLU A 13 0.116 4.664 -6.827 1.00 53.45 H new ATOM 0 HB2 GLU A 13 -0.988 3.254 -8.492 1.00 11.13 H new ATOM 0 HB3 GLU A 13 -0.942 4.935 -8.986 1.00 11.13 H new ATOM 0 HG2 GLU A 13 1.036 4.366 -10.478 1.00 44.52 H new ATOM 0 HG3 GLU A 13 0.794 2.679 -10.069 1.00 44.52 H new ATOM 210 N PHE A 14 0.949 2.327 -6.406 1.00 12.14 N ATOM 211 CA PHE A 14 1.619 1.175 -5.786 1.00 22.23 C ATOM 212 C PHE A 14 0.754 -0.069 -6.002 1.00 2.33 C ATOM 213 O PHE A 14 -0.467 0.038 -6.063 1.00 2.13 O ATOM 214 CB PHE A 14 1.812 1.430 -4.270 1.00 63.42 C ATOM 215 CG PHE A 14 2.395 2.803 -3.938 1.00 74.22 C ATOM 216 CD1 PHE A 14 3.744 3.079 -4.146 1.00 0.54 C ATOM 217 CD2 PHE A 14 1.582 3.820 -3.431 1.00 75.03 C ATOM 218 CE1 PHE A 14 4.262 4.326 -3.855 1.00 4.23 C ATOM 219 CE2 PHE A 14 2.102 5.062 -3.146 1.00 2.32 C ATOM 220 CZ PHE A 14 3.438 5.314 -3.355 1.00 35.34 C ATOM 0 H PHE A 14 -0.001 2.470 -6.064 1.00 12.14 H new ATOM 0 HA PHE A 14 2.599 1.027 -6.240 1.00 22.23 H new ATOM 0 HB2 PHE A 14 0.849 1.325 -3.769 1.00 63.42 H new ATOM 0 HB3 PHE A 14 2.468 0.660 -3.864 1.00 63.42 H new ATOM 0 HD1 PHE A 14 4.392 2.310 -4.539 1.00 0.54 H new ATOM 0 HD2 PHE A 14 0.533 3.629 -3.261 1.00 75.03 H new ATOM 0 HE1 PHE A 14 5.310 4.528 -4.018 1.00 4.23 H new ATOM 0 HE2 PHE A 14 1.461 5.839 -2.758 1.00 2.32 H new ATOM 0 HZ PHE A 14 3.844 6.289 -3.127 1.00 35.34 H new ATOM 230 N THR A 15 1.396 -1.228 -6.138 1.00 25.22 N ATOM 231 CA THR A 15 0.718 -2.519 -6.323 1.00 13.01 C ATOM 232 C THR A 15 1.471 -3.586 -5.501 1.00 20.53 C ATOM 233 O THR A 15 2.654 -3.837 -5.761 1.00 21.04 O ATOM 234 CB THR A 15 0.675 -2.893 -7.844 1.00 65.10 C ATOM 235 OG1 THR A 15 0.022 -1.844 -8.591 1.00 24.41 O ATOM 236 CG2 THR A 15 -0.060 -4.207 -8.125 1.00 74.42 C ATOM 0 H THR A 15 2.413 -1.303 -6.123 1.00 25.22 H new ATOM 0 HA THR A 15 -0.313 -2.461 -5.974 1.00 13.01 H new ATOM 0 HB THR A 15 1.713 -3.016 -8.154 1.00 65.10 H new ATOM 0 HG1 THR A 15 -0.949 -1.975 -8.559 1.00 24.41 H new ATOM 0 HG21 THR A 15 -0.053 -4.406 -9.197 1.00 74.42 H new ATOM 0 HG22 THR A 15 0.439 -5.022 -7.601 1.00 74.42 H new ATOM 0 HG23 THR A 15 -1.090 -4.129 -7.778 1.00 74.42 H new ATOM 244 N VAL A 16 0.803 -4.201 -4.496 1.00 0.52 N ATOM 245 CA VAL A 16 1.471 -5.109 -3.537 1.00 72.10 C ATOM 246 C VAL A 16 0.770 -6.489 -3.482 1.00 12.14 C ATOM 247 O VAL A 16 -0.431 -6.593 -3.213 1.00 23.52 O ATOM 248 CB VAL A 16 1.578 -4.442 -2.106 1.00 34.34 C ATOM 249 CG1 VAL A 16 0.208 -4.230 -1.411 1.00 41.33 C ATOM 250 CG2 VAL A 16 2.550 -5.220 -1.192 1.00 23.20 C ATOM 0 H VAL A 16 -0.197 -4.084 -4.330 1.00 0.52 H new ATOM 0 HA VAL A 16 2.487 -5.284 -3.891 1.00 72.10 H new ATOM 0 HB VAL A 16 1.985 -3.445 -2.277 1.00 34.34 H new ATOM 0 HG11 VAL A 16 0.362 -3.769 -0.435 1.00 41.33 H new ATOM 0 HG12 VAL A 16 -0.415 -3.580 -2.025 1.00 41.33 H new ATOM 0 HG13 VAL A 16 -0.288 -5.192 -1.283 1.00 41.33 H new ATOM 0 HG21 VAL A 16 2.600 -4.735 -0.217 1.00 23.20 H new ATOM 0 HG22 VAL A 16 2.195 -6.243 -1.070 1.00 23.20 H new ATOM 0 HG23 VAL A 16 3.542 -5.232 -1.643 1.00 23.20 H new ATOM 260 N CYS A 17 1.539 -7.544 -3.803 1.00 3.50 N ATOM 261 CA CYS A 17 1.082 -8.942 -3.739 1.00 53.02 C ATOM 262 C CYS A 17 1.797 -9.644 -2.578 1.00 22.24 C ATOM 263 O CYS A 17 2.950 -10.071 -2.716 1.00 34.45 O ATOM 264 CB CYS A 17 1.336 -9.670 -5.097 1.00 23.44 C ATOM 265 SG CYS A 17 -0.188 -10.159 -5.970 1.00 44.30 S ATOM 0 H CYS A 17 2.505 -7.448 -4.117 1.00 3.50 H new ATOM 0 HA CYS A 17 0.007 -8.971 -3.560 1.00 53.02 H new ATOM 0 HB2 CYS A 17 1.920 -9.016 -5.745 1.00 23.44 H new ATOM 0 HB3 CYS A 17 1.939 -10.559 -4.914 1.00 23.44 H new ATOM 270 N ARG A 18 1.142 -9.686 -1.409 1.00 1.54 N ATOM 271 CA ARG A 18 1.652 -10.400 -0.220 1.00 35.34 C ATOM 272 C ARG A 18 0.865 -11.722 -0.043 1.00 13.21 C ATOM 273 O ARG A 18 -0.292 -11.794 -0.457 1.00 22.25 O ATOM 274 CB ARG A 18 1.574 -9.482 1.051 1.00 42.34 C ATOM 275 CG ARG A 18 2.941 -9.054 1.662 1.00 62.54 C ATOM 276 CD ARG A 18 3.731 -8.030 0.824 1.00 53.04 C ATOM 277 NE ARG A 18 4.223 -8.567 -0.464 1.00 73.02 N ATOM 278 CZ ARG A 18 5.091 -7.950 -1.290 1.00 1.10 C ATOM 279 NH1 ARG A 18 5.611 -6.761 -0.995 1.00 25.21 N ATOM 280 NH2 ARG A 18 5.395 -8.520 -2.445 1.00 53.03 N ATOM 0 H ARG A 18 0.244 -9.227 -1.257 1.00 1.54 H new ATOM 0 HA ARG A 18 2.704 -10.650 -0.359 1.00 35.34 H new ATOM 0 HB2 ARG A 18 1.015 -8.582 0.793 1.00 42.34 H new ATOM 0 HB3 ARG A 18 1.002 -10.003 1.818 1.00 42.34 H new ATOM 0 HG2 ARG A 18 2.765 -8.634 2.652 1.00 62.54 H new ATOM 0 HG3 ARG A 18 3.557 -9.943 1.798 1.00 62.54 H new ATOM 0 HD2 ARG A 18 3.095 -7.167 0.628 1.00 53.04 H new ATOM 0 HD3 ARG A 18 4.580 -7.675 1.407 1.00 53.04 H new ATOM 0 HE ARG A 18 3.876 -9.482 -0.751 1.00 73.02 H new ATOM 0 HH11 ARG A 18 5.355 -6.294 -0.125 1.00 25.21 H new ATOM 0 HH12 ARG A 18 6.266 -6.317 -1.639 1.00 25.21 H new ATOM 0 HH21 ARG A 18 4.974 -9.414 -2.699 1.00 53.03 H new ATOM 0 HH22 ARG A 18 6.050 -8.066 -3.081 1.00 53.03 H new ATOM 294 N PRO A 19 1.474 -12.789 0.585 1.00 24.21 N ATOM 295 CA PRO A 19 0.821 -14.131 0.724 1.00 44.45 C ATOM 296 C PRO A 19 -0.461 -14.138 1.593 1.00 20.25 C ATOM 297 O PRO A 19 -1.108 -15.184 1.723 1.00 65.34 O ATOM 298 CB PRO A 19 1.936 -15.001 1.363 1.00 12.23 C ATOM 299 CG PRO A 19 2.825 -14.022 2.063 1.00 4.32 C ATOM 300 CD PRO A 19 2.846 -12.798 1.181 1.00 20.33 C ATOM 0 HA PRO A 19 0.463 -14.493 -0.240 1.00 44.45 H new ATOM 0 HB2 PRO A 19 1.520 -15.728 2.061 1.00 12.23 H new ATOM 0 HB3 PRO A 19 2.483 -15.562 0.606 1.00 12.23 H new ATOM 0 HG2 PRO A 19 2.443 -13.784 3.056 1.00 4.32 H new ATOM 0 HG3 PRO A 19 3.828 -14.428 2.196 1.00 4.32 H new ATOM 0 HD2 PRO A 19 3.043 -11.892 1.753 1.00 20.33 H new ATOM 0 HD3 PRO A 19 3.618 -12.866 0.415 1.00 20.33 H new ATOM 308 N ASN A 20 -0.812 -12.978 2.181 1.00 54.10 N ATOM 309 CA ASN A 20 -2.023 -12.815 3.009 1.00 73.52 C ATOM 310 C ASN A 20 -2.470 -11.326 3.052 1.00 63.05 C ATOM 311 O ASN A 20 -1.622 -10.423 2.962 1.00 31.22 O ATOM 312 CB ASN A 20 -1.773 -13.348 4.447 1.00 44.14 C ATOM 313 CG ASN A 20 -0.554 -12.720 5.109 1.00 41.34 C ATOM 314 OD1 ASN A 20 -0.622 -11.623 5.633 1.00 54.45 O ATOM 315 ND2 ASN A 20 0.551 -13.425 5.138 1.00 2.02 N ATOM 0 H ASN A 20 -0.261 -12.124 2.095 1.00 54.10 H new ATOM 0 HA ASN A 20 -2.825 -13.398 2.556 1.00 73.52 H new ATOM 0 HB2 ASN A 20 -2.653 -13.153 5.059 1.00 44.14 H new ATOM 0 HB3 ASN A 20 -1.643 -14.430 4.411 1.00 44.14 H new ATOM 0 HD21 ASN A 20 1.379 -13.057 5.607 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.583 -14.342 4.692 1.00 2.02 H new ATOM 322 N PRO A 21 -3.823 -11.048 3.188 1.00 11.32 N ATOM 323 CA PRO A 21 -4.368 -9.670 3.357 1.00 41.43 C ATOM 324 C PRO A 21 -3.891 -8.992 4.666 1.00 34.30 C ATOM 325 O PRO A 21 -3.849 -7.766 4.755 1.00 33.54 O ATOM 326 CB PRO A 21 -5.910 -9.886 3.366 1.00 14.11 C ATOM 327 CG PRO A 21 -6.112 -11.221 2.722 1.00 31.52 C ATOM 328 CD PRO A 21 -4.924 -12.046 3.147 1.00 13.43 C ATOM 0 HA PRO A 21 -4.028 -9.000 2.567 1.00 41.43 H new ATOM 0 HB2 PRO A 21 -6.305 -9.873 4.382 1.00 14.11 H new ATOM 0 HB3 PRO A 21 -6.423 -9.099 2.814 1.00 14.11 H new ATOM 0 HG2 PRO A 21 -7.046 -11.678 3.048 1.00 31.52 H new ATOM 0 HG3 PRO A 21 -6.162 -11.132 1.637 1.00 31.52 H new ATOM 0 HD2 PRO A 21 -5.083 -12.512 4.119 1.00 13.43 H new ATOM 0 HD3 PRO A 21 -4.716 -12.848 2.439 1.00 13.43 H new ATOM 336 N GLU A 22 -3.523 -9.829 5.656 1.00 44.34 N ATOM 337 CA GLU A 22 -3.001 -9.396 6.977 1.00 35.34 C ATOM 338 C GLU A 22 -1.785 -8.450 6.818 1.00 61.33 C ATOM 339 O GLU A 22 -1.685 -7.418 7.499 1.00 34.54 O ATOM 340 CB GLU A 22 -2.616 -10.660 7.818 1.00 73.11 C ATOM 341 CG GLU A 22 -3.798 -11.475 8.393 1.00 20.21 C ATOM 342 CD GLU A 22 -4.746 -12.062 7.330 1.00 35.44 C ATOM 343 OE1 GLU A 22 -4.325 -12.973 6.588 1.00 20.54 O ATOM 344 OE2 GLU A 22 -5.910 -11.620 7.230 1.00 63.02 O ATOM 0 H GLU A 22 -3.579 -10.843 5.563 1.00 44.34 H new ATOM 0 HA GLU A 22 -3.779 -8.838 7.498 1.00 35.34 H new ATOM 0 HB2 GLU A 22 -2.016 -11.320 7.192 1.00 73.11 H new ATOM 0 HB3 GLU A 22 -1.982 -10.342 8.646 1.00 73.11 H new ATOM 0 HG2 GLU A 22 -3.401 -12.290 8.997 1.00 20.21 H new ATOM 0 HG3 GLU A 22 -4.374 -10.834 9.061 1.00 20.21 H new ATOM 351 N GLU A 23 -0.880 -8.822 5.899 1.00 53.43 N ATOM 352 CA GLU A 23 0.311 -8.027 5.562 1.00 62.01 C ATOM 353 C GLU A 23 -0.048 -6.868 4.613 1.00 51.12 C ATOM 354 O GLU A 23 0.450 -5.757 4.802 1.00 11.42 O ATOM 355 CB GLU A 23 1.402 -8.921 4.924 1.00 14.41 C ATOM 356 CG GLU A 23 2.082 -9.923 5.874 1.00 24.53 C ATOM 357 CD GLU A 23 3.215 -10.703 5.188 1.00 42.14 C ATOM 358 OE1 GLU A 23 4.299 -10.118 4.974 1.00 61.45 O ATOM 359 OE2 GLU A 23 3.030 -11.891 4.854 1.00 72.41 O ATOM 0 H GLU A 23 -0.955 -9.688 5.366 1.00 53.43 H new ATOM 0 HA GLU A 23 0.702 -7.604 6.487 1.00 62.01 H new ATOM 0 HB2 GLU A 23 0.955 -9.476 4.099 1.00 14.41 H new ATOM 0 HB3 GLU A 23 2.169 -8.276 4.495 1.00 14.41 H new ATOM 0 HG2 GLU A 23 2.482 -9.389 6.736 1.00 24.53 H new ATOM 0 HG3 GLU A 23 1.338 -10.625 6.251 1.00 24.53 H new ATOM 366 N VAL A 24 -0.921 -7.144 3.608 1.00 24.43 N ATOM 367 CA VAL A 24 -1.300 -6.152 2.573 1.00 23.44 C ATOM 368 C VAL A 24 -1.863 -4.870 3.222 1.00 31.21 C ATOM 369 O VAL A 24 -1.463 -3.775 2.853 1.00 70.52 O ATOM 370 CB VAL A 24 -2.343 -6.725 1.530 1.00 31.02 C ATOM 371 CG1 VAL A 24 -2.907 -5.611 0.615 1.00 0.14 C ATOM 372 CG2 VAL A 24 -1.731 -7.852 0.669 1.00 64.43 C ATOM 0 H VAL A 24 -1.376 -8.050 3.495 1.00 24.43 H new ATOM 0 HA VAL A 24 -0.387 -5.914 2.027 1.00 23.44 H new ATOM 0 HB VAL A 24 -3.164 -7.144 2.112 1.00 31.02 H new ATOM 0 HG11 VAL A 24 -3.620 -6.043 -0.088 1.00 0.14 H new ATOM 0 HG12 VAL A 24 -3.409 -4.859 1.224 1.00 0.14 H new ATOM 0 HG13 VAL A 24 -2.090 -5.145 0.063 1.00 0.14 H new ATOM 0 HG21 VAL A 24 -2.478 -8.219 -0.034 1.00 64.43 H new ATOM 0 HG22 VAL A 24 -0.874 -7.465 0.118 1.00 64.43 H new ATOM 0 HG23 VAL A 24 -1.408 -8.669 1.315 1.00 64.43 H new ATOM 382 N GLU A 25 -2.755 -5.032 4.214 1.00 43.43 N ATOM 383 CA GLU A 25 -3.386 -3.899 4.914 1.00 21.12 C ATOM 384 C GLU A 25 -2.352 -3.062 5.685 1.00 12.22 C ATOM 385 O GLU A 25 -2.443 -1.834 5.715 1.00 52.20 O ATOM 386 CB GLU A 25 -4.508 -4.411 5.851 1.00 44.22 C ATOM 387 CG GLU A 25 -5.661 -5.121 5.118 1.00 74.13 C ATOM 388 CD GLU A 25 -6.300 -4.265 4.007 1.00 63.31 C ATOM 389 OE1 GLU A 25 -7.203 -3.455 4.313 1.00 15.23 O ATOM 390 OE2 GLU A 25 -5.892 -4.382 2.828 1.00 75.33 O ATOM 0 H GLU A 25 -3.058 -5.946 4.552 1.00 43.43 H new ATOM 0 HA GLU A 25 -3.831 -3.242 4.167 1.00 21.12 H new ATOM 0 HB2 GLU A 25 -4.075 -5.099 6.577 1.00 44.22 H new ATOM 0 HB3 GLU A 25 -4.912 -3.568 6.412 1.00 44.22 H new ATOM 0 HG2 GLU A 25 -5.288 -6.048 4.683 1.00 74.13 H new ATOM 0 HG3 GLU A 25 -6.428 -5.394 5.842 1.00 74.13 H new ATOM 397 N LYS A 26 -1.346 -3.746 6.255 1.00 50.04 N ATOM 398 CA LYS A 26 -0.279 -3.108 7.031 1.00 60.34 C ATOM 399 C LYS A 26 0.684 -2.346 6.082 1.00 3.03 C ATOM 400 O LYS A 26 1.161 -1.261 6.419 1.00 50.34 O ATOM 401 CB LYS A 26 0.438 -4.202 7.891 1.00 61.31 C ATOM 402 CG LYS A 26 1.427 -3.691 8.980 1.00 11.31 C ATOM 403 CD LYS A 26 2.857 -3.372 8.457 1.00 32.42 C ATOM 404 CE LYS A 26 3.746 -4.617 8.250 1.00 43.12 C ATOM 405 NZ LYS A 26 3.241 -5.532 7.191 1.00 43.45 N ATOM 0 H LYS A 26 -1.253 -4.760 6.188 1.00 50.04 H new ATOM 0 HA LYS A 26 -0.685 -2.363 7.716 1.00 60.34 H new ATOM 0 HB2 LYS A 26 -0.326 -4.806 8.380 1.00 61.31 H new ATOM 0 HB3 LYS A 26 0.984 -4.862 7.217 1.00 61.31 H new ATOM 0 HG2 LYS A 26 1.012 -2.792 9.436 1.00 11.31 H new ATOM 0 HG3 LYS A 26 1.501 -4.442 9.766 1.00 11.31 H new ATOM 0 HD2 LYS A 26 2.775 -2.836 7.511 1.00 32.42 H new ATOM 0 HD3 LYS A 26 3.348 -2.701 9.162 1.00 32.42 H new ATOM 0 HE2 LYS A 26 4.755 -4.295 7.992 1.00 43.12 H new ATOM 0 HE3 LYS A 26 3.817 -5.164 9.190 1.00 43.12 H new ATOM 0 HZ1 LYS A 26 3.986 -6.211 6.935 1.00 43.45 H new ATOM 0 HZ2 LYS A 26 2.410 -6.047 7.545 1.00 43.45 H new ATOM 0 HZ3 LYS A 26 2.974 -4.978 6.352 1.00 43.45 H new ATOM 419 N GLU A 27 0.918 -2.911 4.877 1.00 14.42 N ATOM 420 CA GLU A 27 1.796 -2.308 3.852 1.00 33.22 C ATOM 421 C GLU A 27 1.109 -1.112 3.195 1.00 61.05 C ATOM 422 O GLU A 27 1.721 -0.063 2.996 1.00 45.44 O ATOM 423 CB GLU A 27 2.186 -3.343 2.751 1.00 21.40 C ATOM 424 CG GLU A 27 3.099 -4.476 3.234 1.00 13.20 C ATOM 425 CD GLU A 27 4.411 -3.966 3.855 1.00 50.12 C ATOM 426 OE1 GLU A 27 5.320 -3.560 3.099 1.00 74.43 O ATOM 427 OE2 GLU A 27 4.543 -3.964 5.098 1.00 53.10 O ATOM 0 H GLU A 27 0.503 -3.797 4.589 1.00 14.42 H new ATOM 0 HA GLU A 27 2.704 -1.978 4.358 1.00 33.22 H new ATOM 0 HB2 GLU A 27 1.275 -3.778 2.341 1.00 21.40 H new ATOM 0 HB3 GLU A 27 2.682 -2.817 1.936 1.00 21.40 H new ATOM 0 HG2 GLU A 27 2.565 -5.077 3.970 1.00 13.20 H new ATOM 0 HG3 GLU A 27 3.331 -5.131 2.394 1.00 13.20 H new ATOM 434 N ALA A 28 -0.178 -1.291 2.896 1.00 42.42 N ATOM 435 CA ALA A 28 -0.949 -0.342 2.103 1.00 23.32 C ATOM 436 C ALA A 28 -1.155 0.954 2.867 1.00 54.33 C ATOM 437 O ALA A 28 -0.823 2.025 2.358 1.00 74.11 O ATOM 438 CB ALA A 28 -2.280 -0.964 1.690 1.00 64.55 C ATOM 0 H ALA A 28 -0.715 -2.103 3.200 1.00 42.42 H new ATOM 0 HA ALA A 28 -0.391 -0.103 1.198 1.00 23.32 H new ATOM 0 HB1 ALA A 28 -2.849 -0.247 1.098 1.00 64.55 H new ATOM 0 HB2 ALA A 28 -2.095 -1.859 1.096 1.00 64.55 H new ATOM 0 HB3 ALA A 28 -2.849 -1.231 2.581 1.00 64.55 H new ATOM 444 N ARG A 29 -1.650 0.833 4.118 1.00 4.33 N ATOM 445 CA ARG A 29 -1.935 1.997 4.970 1.00 2.41 C ATOM 446 C ARG A 29 -0.652 2.808 5.223 1.00 0.02 C ATOM 447 O ARG A 29 -0.642 4.018 5.050 1.00 2.51 O ATOM 448 CB ARG A 29 -2.615 1.581 6.311 1.00 63.34 C ATOM 449 CG ARG A 29 -1.752 0.763 7.309 1.00 14.43 C ATOM 450 CD ARG A 29 -2.543 0.315 8.548 1.00 64.21 C ATOM 451 NE ARG A 29 -1.746 -0.517 9.478 1.00 31.22 N ATOM 452 CZ ARG A 29 -2.098 -1.740 9.921 1.00 72.23 C ATOM 453 NH1 ARG A 29 -3.233 -2.305 9.527 1.00 1.32 N ATOM 454 NH2 ARG A 29 -1.298 -2.394 10.757 1.00 33.10 N ATOM 0 H ARG A 29 -1.859 -0.064 4.557 1.00 4.33 H new ATOM 0 HA ARG A 29 -2.643 2.633 4.438 1.00 2.41 H new ATOM 0 HB2 ARG A 29 -2.952 2.486 6.816 1.00 63.34 H new ATOM 0 HB3 ARG A 29 -3.505 0.998 6.074 1.00 63.34 H new ATOM 0 HG2 ARG A 29 -1.351 -0.115 6.802 1.00 14.43 H new ATOM 0 HG3 ARG A 29 -0.900 1.365 7.625 1.00 14.43 H new ATOM 0 HD2 ARG A 29 -2.905 1.196 9.078 1.00 64.21 H new ATOM 0 HD3 ARG A 29 -3.420 -0.248 8.228 1.00 64.21 H new ATOM 0 HE ARG A 29 -0.861 -0.134 9.810 1.00 31.22 H new ATOM 0 HH11 ARG A 29 -3.850 -1.813 8.881 1.00 1.32 H new ATOM 0 HH12 ARG A 29 -3.488 -3.231 9.870 1.00 1.32 H new ATOM 0 HH21 ARG A 29 -0.421 -1.970 11.061 1.00 33.10 H new ATOM 0 HH22 ARG A 29 -1.561 -3.320 11.095 1.00 33.10 H new ATOM 468 N ARG A 30 0.444 2.104 5.542 1.00 15.13 N ATOM 469 CA ARG A 30 1.723 2.719 5.930 1.00 53.34 C ATOM 470 C ARG A 30 2.485 3.321 4.732 1.00 31.33 C ATOM 471 O ARG A 30 3.245 4.279 4.913 1.00 60.24 O ATOM 472 CB ARG A 30 2.586 1.699 6.717 1.00 52.44 C ATOM 473 CG ARG A 30 2.076 1.414 8.150 1.00 44.23 C ATOM 474 CD ARG A 30 2.096 2.673 9.041 1.00 23.53 C ATOM 475 NE ARG A 30 1.565 2.433 10.395 1.00 24.23 N ATOM 476 CZ ARG A 30 2.051 2.969 11.529 1.00 31.24 C ATOM 477 NH1 ARG A 30 3.103 3.782 11.508 1.00 73.32 N ATOM 478 NH2 ARG A 30 1.454 2.712 12.681 1.00 31.50 N ATOM 0 H ARG A 30 0.468 1.084 5.538 1.00 15.13 H new ATOM 0 HA ARG A 30 1.500 3.561 6.585 1.00 53.34 H new ATOM 0 HB2 ARG A 30 2.619 0.762 6.161 1.00 52.44 H new ATOM 0 HB3 ARG A 30 3.609 2.072 6.774 1.00 52.44 H new ATOM 0 HG2 ARG A 30 1.060 1.023 8.100 1.00 44.23 H new ATOM 0 HG3 ARG A 30 2.693 0.640 8.605 1.00 44.23 H new ATOM 0 HD2 ARG A 30 3.120 3.039 9.119 1.00 23.53 H new ATOM 0 HD3 ARG A 30 1.512 3.459 8.562 1.00 23.53 H new ATOM 0 HE ARG A 30 0.763 1.809 10.479 1.00 24.23 H new ATOM 0 HH11 ARG A 30 3.555 4.008 10.622 1.00 73.32 H new ATOM 0 HH12 ARG A 30 3.458 4.179 12.378 1.00 73.32 H new ATOM 0 HH21 ARG A 30 0.630 2.111 12.706 1.00 31.50 H new ATOM 0 HH22 ARG A 30 1.817 3.115 13.545 1.00 31.50 H new ATOM 492 N THR A 31 2.299 2.756 3.519 1.00 74.13 N ATOM 493 CA THR A 31 2.849 3.365 2.283 1.00 40.23 C ATOM 494 C THR A 31 2.124 4.700 2.014 1.00 42.14 C ATOM 495 O THR A 31 2.763 5.738 1.836 1.00 30.50 O ATOM 496 CB THR A 31 2.732 2.417 1.040 1.00 55.42 C ATOM 497 OG1 THR A 31 3.402 1.173 1.309 1.00 54.33 O ATOM 498 CG2 THR A 31 3.338 3.039 -0.235 1.00 1.23 C ATOM 0 H THR A 31 1.780 1.891 3.367 1.00 74.13 H new ATOM 0 HA THR A 31 3.914 3.539 2.439 1.00 40.23 H new ATOM 0 HB THR A 31 1.669 2.254 0.865 1.00 55.42 H new ATOM 0 HG1 THR A 31 2.999 0.747 2.094 1.00 54.33 H new ATOM 0 HG21 THR A 31 3.231 2.342 -1.066 1.00 1.23 H new ATOM 0 HG22 THR A 31 2.817 3.967 -0.470 1.00 1.23 H new ATOM 0 HG23 THR A 31 4.395 3.248 -0.071 1.00 1.23 H new ATOM 506 N LYS A 32 0.777 4.641 2.060 1.00 51.22 N ATOM 507 CA LYS A 32 -0.116 5.806 1.875 1.00 40.53 C ATOM 508 C LYS A 32 0.221 6.936 2.880 1.00 55.13 C ATOM 509 O LYS A 32 0.298 8.114 2.504 1.00 12.03 O ATOM 510 CB LYS A 32 -1.600 5.348 2.037 1.00 3.54 C ATOM 511 CG LYS A 32 -2.134 4.420 0.909 1.00 41.30 C ATOM 512 CD LYS A 32 -2.467 5.170 -0.400 1.00 55.24 C ATOM 513 CE LYS A 32 -3.669 6.115 -0.229 1.00 21.25 C ATOM 514 NZ LYS A 32 -3.983 6.855 -1.473 1.00 34.32 N ATOM 0 H LYS A 32 0.271 3.771 2.229 1.00 51.22 H new ATOM 0 HA LYS A 32 0.032 6.208 0.872 1.00 40.53 H new ATOM 0 HB2 LYS A 32 -1.701 4.829 2.990 1.00 3.54 H new ATOM 0 HB3 LYS A 32 -2.233 6.234 2.087 1.00 3.54 H new ATOM 0 HG2 LYS A 32 -1.390 3.652 0.699 1.00 41.30 H new ATOM 0 HG3 LYS A 32 -3.029 3.909 1.263 1.00 41.30 H new ATOM 0 HD2 LYS A 32 -1.597 5.743 -0.722 1.00 55.24 H new ATOM 0 HD3 LYS A 32 -2.682 4.448 -1.188 1.00 55.24 H new ATOM 0 HE2 LYS A 32 -4.541 5.538 0.078 1.00 21.25 H new ATOM 0 HE3 LYS A 32 -3.459 6.825 0.571 1.00 21.25 H new ATOM 0 HZ1 LYS A 32 -3.953 7.878 -1.286 1.00 34.32 H new ATOM 0 HZ2 LYS A 32 -3.283 6.617 -2.205 1.00 34.32 H new ATOM 0 HZ3 LYS A 32 -4.933 6.591 -1.803 1.00 34.32 H new ATOM 528 N GLU A 33 0.453 6.545 4.152 1.00 14.02 N ATOM 529 CA GLU A 33 0.760 7.483 5.243 1.00 2.22 C ATOM 530 C GLU A 33 2.149 8.125 5.053 1.00 4.34 C ATOM 531 O GLU A 33 2.266 9.347 5.106 1.00 64.30 O ATOM 532 CB GLU A 33 0.674 6.773 6.629 1.00 32.14 C ATOM 533 CG GLU A 33 -0.747 6.345 7.055 1.00 52.14 C ATOM 534 CD GLU A 33 -1.746 7.512 7.115 1.00 32.23 C ATOM 535 OE1 GLU A 33 -1.632 8.346 8.035 1.00 12.42 O ATOM 536 OE2 GLU A 33 -2.648 7.604 6.244 1.00 3.30 O ATOM 0 H GLU A 33 0.432 5.569 4.447 1.00 14.02 H new ATOM 0 HA GLU A 33 0.013 8.276 5.215 1.00 2.22 H new ATOM 0 HB2 GLU A 33 1.312 5.890 6.608 1.00 32.14 H new ATOM 0 HB3 GLU A 33 1.079 7.441 7.389 1.00 32.14 H new ATOM 0 HG2 GLU A 33 -1.117 5.596 6.355 1.00 52.14 H new ATOM 0 HG3 GLU A 33 -0.696 5.869 8.034 1.00 52.14 H new ATOM 543 N GLU A 34 3.177 7.292 4.782 1.00 24.12 N ATOM 544 CA GLU A 34 4.600 7.727 4.752 1.00 32.41 C ATOM 545 C GLU A 34 4.883 8.714 3.601 1.00 34.43 C ATOM 546 O GLU A 34 5.760 9.575 3.716 1.00 31.00 O ATOM 547 CB GLU A 34 5.553 6.494 4.668 1.00 63.51 C ATOM 548 CG GLU A 34 7.059 6.836 4.748 1.00 34.21 C ATOM 549 CD GLU A 34 7.978 5.606 4.878 1.00 71.12 C ATOM 550 OE1 GLU A 34 8.407 5.055 3.843 1.00 31.33 O ATOM 551 OE2 GLU A 34 8.266 5.177 6.016 1.00 64.11 O ATOM 0 H GLU A 34 3.050 6.301 4.578 1.00 24.12 H new ATOM 0 HA GLU A 34 4.794 8.256 5.685 1.00 32.41 H new ATOM 0 HB2 GLU A 34 5.307 5.806 5.477 1.00 63.51 H new ATOM 0 HB3 GLU A 34 5.363 5.968 3.733 1.00 63.51 H new ATOM 0 HG2 GLU A 34 7.342 7.394 3.856 1.00 34.21 H new ATOM 0 HG3 GLU A 34 7.226 7.493 5.601 1.00 34.21 H new ATOM 558 N GLU A 35 4.136 8.595 2.496 1.00 42.21 N ATOM 559 CA GLU A 35 4.271 9.526 1.354 1.00 73.40 C ATOM 560 C GLU A 35 3.717 10.926 1.701 1.00 52.03 C ATOM 561 O GLU A 35 4.176 11.942 1.158 1.00 2.41 O ATOM 562 CB GLU A 35 3.591 8.940 0.094 1.00 42.24 C ATOM 563 CG GLU A 35 4.147 7.566 -0.353 1.00 33.04 C ATOM 564 CD GLU A 35 5.684 7.534 -0.505 1.00 31.45 C ATOM 565 OE1 GLU A 35 6.203 8.013 -1.536 1.00 43.12 O ATOM 566 OE2 GLU A 35 6.382 7.043 0.417 1.00 64.00 O ATOM 0 H GLU A 35 3.433 7.868 2.363 1.00 42.21 H new ATOM 0 HA GLU A 35 5.332 9.648 1.137 1.00 73.40 H new ATOM 0 HB2 GLU A 35 2.523 8.841 0.286 1.00 42.24 H new ATOM 0 HB3 GLU A 35 3.703 9.648 -0.727 1.00 42.24 H new ATOM 0 HG2 GLU A 35 3.847 6.810 0.373 1.00 33.04 H new ATOM 0 HG3 GLU A 35 3.691 7.293 -1.305 1.00 33.04 H new ATOM 573 N CYS A 36 2.735 10.956 2.617 1.00 33.33 N ATOM 574 CA CYS A 36 2.128 12.205 3.124 1.00 45.32 C ATOM 575 C CYS A 36 2.739 12.627 4.487 1.00 54.12 C ATOM 576 O CYS A 36 2.492 13.738 4.961 1.00 11.31 O ATOM 577 CB CYS A 36 0.597 12.008 3.239 1.00 44.03 C ATOM 578 SG CYS A 36 -0.191 11.498 1.670 1.00 54.25 S ATOM 0 H CYS A 36 2.336 10.113 3.030 1.00 33.33 H new ATOM 0 HA CYS A 36 2.341 13.011 2.422 1.00 45.32 H new ATOM 0 HB2 CYS A 36 0.391 11.256 4.001 1.00 44.03 H new ATOM 0 HB3 CYS A 36 0.143 12.939 3.579 1.00 44.03 H new ATOM 583 N ARG A 37 3.534 11.731 5.111 1.00 62.54 N ATOM 584 CA ARG A 37 4.142 11.961 6.446 1.00 61.52 C ATOM 585 C ARG A 37 5.674 11.901 6.342 1.00 32.32 C ATOM 586 O ARG A 37 6.248 10.869 5.999 1.00 23.14 O ATOM 587 CB ARG A 37 3.617 10.918 7.482 1.00 61.42 C ATOM 588 CG ARG A 37 4.259 10.969 8.895 1.00 21.24 C ATOM 589 CD ARG A 37 4.175 12.354 9.566 1.00 73.21 C ATOM 590 NE ARG A 37 2.788 12.839 9.714 1.00 14.11 N ATOM 591 CZ ARG A 37 2.436 14.100 10.038 1.00 25.32 C ATOM 592 NH1 ARG A 37 3.354 15.040 10.253 1.00 73.12 N ATOM 593 NH2 ARG A 37 1.152 14.411 10.160 1.00 22.44 N ATOM 0 H ARG A 37 3.774 10.826 4.706 1.00 62.54 H new ATOM 0 HA ARG A 37 3.853 12.953 6.795 1.00 61.52 H new ATOM 0 HB2 ARG A 37 2.541 11.055 7.590 1.00 61.42 H new ATOM 0 HB3 ARG A 37 3.772 9.920 7.072 1.00 61.42 H new ATOM 0 HG2 ARG A 37 3.767 10.235 9.534 1.00 21.24 H new ATOM 0 HG3 ARG A 37 5.306 10.675 8.819 1.00 21.24 H new ATOM 0 HD2 ARG A 37 4.644 12.305 10.549 1.00 73.21 H new ATOM 0 HD3 ARG A 37 4.745 13.073 8.977 1.00 73.21 H new ATOM 0 HE ARG A 37 2.037 12.167 9.559 1.00 14.11 H new ATOM 0 HH11 ARG A 37 4.345 14.813 10.174 1.00 73.12 H new ATOM 0 HH12 ARG A 37 3.066 15.988 10.497 1.00 73.12 H new ATOM 0 HH21 ARG A 37 0.438 13.698 10.009 1.00 22.44 H new ATOM 0 HH22 ARG A 37 0.879 15.363 10.405 1.00 22.44 H new ATOM 607 N LYS A 38 6.312 13.033 6.638 1.00 13.05 N ATOM 608 CA LYS A 38 7.769 13.184 6.627 1.00 64.42 C ATOM 609 C LYS A 38 8.292 12.989 8.068 1.00 10.52 C ATOM 610 O LYS A 38 7.890 13.768 8.961 1.00 42.44 O ATOM 611 CB LYS A 38 8.169 14.581 6.047 1.00 24.23 C ATOM 612 CG LYS A 38 8.047 14.716 4.504 1.00 74.31 C ATOM 613 CD LYS A 38 6.600 14.566 3.967 1.00 33.21 C ATOM 614 CE LYS A 38 6.520 14.675 2.440 1.00 51.41 C ATOM 615 NZ LYS A 38 6.949 16.015 1.960 1.00 21.31 N ATOM 616 OXT LYS A 38 9.091 12.061 8.302 1.00 37.31 O ATOM 0 H LYS A 38 5.822 13.889 6.898 1.00 13.05 H new ATOM 0 HA LYS A 38 8.223 12.432 5.982 1.00 64.42 H new ATOM 0 HB2 LYS A 38 7.544 15.343 6.513 1.00 24.23 H new ATOM 0 HB3 LYS A 38 9.199 14.795 6.334 1.00 24.23 H new ATOM 0 HG2 LYS A 38 8.435 15.689 4.204 1.00 74.31 H new ATOM 0 HG3 LYS A 38 8.678 13.962 4.033 1.00 74.31 H new ATOM 0 HD2 LYS A 38 6.199 13.602 4.280 1.00 33.21 H new ATOM 0 HD3 LYS A 38 5.969 15.334 4.415 1.00 33.21 H new ATOM 0 HE2 LYS A 38 7.149 13.908 1.987 1.00 51.41 H new ATOM 0 HE3 LYS A 38 5.498 14.482 2.115 1.00 51.41 H new ATOM 0 HZ1 LYS A 38 6.770 16.092 0.938 1.00 21.31 H new ATOM 0 HZ2 LYS A 38 6.413 16.752 2.462 1.00 21.31 H new ATOM 0 HZ3 LYS A 38 7.965 16.141 2.144 1.00 21.31 H new TER 630 LYS A 38