USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 138:sc= -1.72! (180deg=-4.85!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.189 K(o=-0.19,f=-2.4!) USER MOD Single : A 17 SER OG : rot -27:sc= 1.13 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 77:sc= 0.0528 USER MOD Single : A 40 LYS NZ :NH3+ -142:sc= -1.22 (180deg=-1.76) USER MOD Single : A 43 LYS NZ :NH3+ 162:sc= -0.401 (180deg=-1.67!) USER MOD Single : A 44 LYS NZ :NH3+ -137:sc= -0.111 (180deg=-0.314) USER MOD Single : A 46 THR OG1 : rot -89:sc= -0.471! USER MOD Single : A 47 SER OG : rot -76:sc= 0.0366 USER MOD Single : A 48 LYS NZ :NH3+ 155:sc= -0.0172 (180deg=-0.463) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.461 -3.401 24.331 1.00 0.00 N ATOM 2 CA ALA A 1 1.679 -3.682 25.145 1.00 0.00 C ATOM 3 C ALA A 1 2.845 -2.834 24.654 1.00 0.00 C ATOM 4 O ALA A 1 3.306 -1.931 25.353 1.00 0.00 O ATOM 5 CB ALA A 1 2.056 -5.165 25.065 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.328 -3.985 24.674 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.211 -2.395 24.417 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.650 -3.627 23.334 1.00 0.00 H new ATOM 0 HA ALA A 1 1.459 -3.431 26.183 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.947 -5.347 25.666 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.233 -5.771 25.444 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.257 -5.434 24.028 1.00 0.00 H new ATOM 13 N GLU A 2 3.320 -3.132 23.449 1.00 0.00 N ATOM 14 CA GLU A 2 4.437 -2.402 22.857 1.00 0.00 C ATOM 15 C GLU A 2 4.217 -0.898 22.968 1.00 0.00 C ATOM 16 O GLU A 2 3.224 -0.367 22.469 1.00 0.00 O ATOM 17 CB GLU A 2 4.600 -2.799 21.393 1.00 0.00 C ATOM 18 CG GLU A 2 6.060 -3.091 21.061 1.00 0.00 C ATOM 19 CD GLU A 2 6.292 -4.594 20.976 1.00 0.00 C ATOM 20 OE1 GLU A 2 5.581 -5.346 21.675 1.00 0.00 O ATOM 21 OE2 GLU A 2 7.184 -5.016 20.212 1.00 0.00 O ATOM 0 H GLU A 2 2.947 -3.877 22.861 1.00 0.00 H new ATOM 0 HA GLU A 2 5.346 -2.658 23.402 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.993 -3.680 21.182 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.232 -1.997 20.753 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.326 -2.621 20.114 1.00 0.00 H new ATOM 0 HG3 GLU A 2 6.707 -2.659 21.824 1.00 0.00 H new ATOM 28 N GLY A 3 5.150 -0.217 23.624 1.00 0.00 N ATOM 29 CA GLY A 3 5.068 1.223 23.803 1.00 0.00 C ATOM 30 C GLY A 3 6.270 1.924 23.182 1.00 0.00 C ATOM 31 O GLY A 3 6.597 3.053 23.545 1.00 0.00 O ATOM 0 H GLY A 3 5.976 -0.645 24.042 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.151 1.597 23.349 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.016 1.458 24.866 1.00 0.00 H new ATOM 35 N ASP A 4 6.924 1.248 22.245 1.00 0.00 N ATOM 36 CA ASP A 4 8.092 1.806 21.571 1.00 0.00 C ATOM 37 C ASP A 4 7.678 2.942 20.646 1.00 0.00 C ATOM 38 O ASP A 4 8.391 3.937 20.511 1.00 0.00 O ATOM 39 CB ASP A 4 8.801 0.716 20.772 1.00 0.00 C ATOM 40 CG ASP A 4 10.310 0.832 20.944 1.00 0.00 C ATOM 41 OD1 ASP A 4 10.897 1.805 20.424 1.00 0.00 O ATOM 42 OD2 ASP A 4 10.905 -0.051 21.597 1.00 0.00 O ATOM 0 H ASP A 4 6.666 0.312 21.934 1.00 0.00 H new ATOM 0 HA ASP A 4 8.775 2.200 22.323 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.465 -0.266 21.105 1.00 0.00 H new ATOM 0 HB3 ASP A 4 8.541 0.801 19.717 1.00 0.00 H new ATOM 47 N ASP A 5 6.522 2.788 20.012 1.00 0.00 N ATOM 48 CA ASP A 5 6.007 3.799 19.095 1.00 0.00 C ATOM 49 C ASP A 5 6.971 3.996 17.927 1.00 0.00 C ATOM 50 O ASP A 5 8.134 4.346 18.129 1.00 0.00 O ATOM 51 CB ASP A 5 5.813 5.119 19.836 1.00 0.00 C ATOM 52 CG ASP A 5 5.259 6.180 18.893 1.00 0.00 C ATOM 53 OD1 ASP A 5 5.088 5.881 17.692 1.00 0.00 O ATOM 54 OD2 ASP A 5 4.996 7.309 19.358 1.00 0.00 O ATOM 0 H ASP A 5 5.921 1.970 20.116 1.00 0.00 H new ATOM 0 HA ASP A 5 5.047 3.462 18.704 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.131 4.976 20.674 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.763 5.453 20.252 1.00 0.00 H new ATOM 59 N PRO A 6 6.503 3.774 16.684 1.00 0.00 N ATOM 60 CA PRO A 6 7.337 3.930 15.487 1.00 0.00 C ATOM 61 C PRO A 6 7.433 5.382 15.020 1.00 0.00 C ATOM 62 O PRO A 6 7.948 5.657 13.936 1.00 0.00 O ATOM 63 CB PRO A 6 6.632 3.075 14.444 1.00 0.00 C ATOM 64 CG PRO A 6 5.199 3.001 14.871 1.00 0.00 C ATOM 65 CD PRO A 6 5.135 3.351 16.342 1.00 0.00 C ATOM 0 HA PRO A 6 8.368 3.630 15.673 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.721 3.517 13.452 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.075 2.081 14.390 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.591 3.692 14.287 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.800 2.001 14.699 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.415 4.148 16.529 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.824 2.494 16.940 1.00 0.00 H new ATOM 73 N ALA A 7 6.938 6.308 15.837 1.00 0.00 N ATOM 74 CA ALA A 7 6.973 7.726 15.495 1.00 0.00 C ATOM 75 C ALA A 7 8.412 8.195 15.317 1.00 0.00 C ATOM 76 O ALA A 7 8.825 8.559 14.216 1.00 0.00 O ATOM 77 CB ALA A 7 6.292 8.543 16.590 1.00 0.00 C ATOM 0 H ALA A 7 6.509 6.102 16.739 1.00 0.00 H new ATOM 0 HA ALA A 7 6.439 7.871 14.556 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.322 9.600 16.327 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.255 8.224 16.690 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.812 8.389 17.535 1.00 0.00 H new ATOM 83 N LYS A 8 9.171 8.187 16.408 1.00 0.00 N ATOM 84 CA LYS A 8 10.561 8.612 16.384 1.00 0.00 C ATOM 85 C LYS A 8 11.363 7.771 15.399 1.00 0.00 C ATOM 86 O LYS A 8 12.365 8.228 14.848 1.00 0.00 O ATOM 87 CB LYS A 8 11.148 8.487 17.783 1.00 0.00 C ATOM 88 CG LYS A 8 11.159 7.035 18.268 1.00 0.00 C ATOM 89 CD LYS A 8 12.527 6.626 18.849 1.00 0.00 C ATOM 90 CE LYS A 8 13.198 7.751 19.653 1.00 0.00 C ATOM 91 NZ LYS A 8 12.192 8.573 20.383 1.00 0.00 N ATOM 0 H LYS A 8 8.841 7.888 17.326 1.00 0.00 H new ATOM 0 HA LYS A 8 10.610 9.652 16.060 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.165 8.879 17.787 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.569 9.097 18.476 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.389 6.902 19.028 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.906 6.375 17.438 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.397 5.755 19.492 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.186 6.326 18.035 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.904 7.321 20.364 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.772 8.388 18.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.542 8.780 21.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.035 9.465 19.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.296 8.049 20.448 1.00 0.00 H new ATOM 105 N ALA A 9 10.918 6.540 15.188 1.00 0.00 N ATOM 106 CA ALA A 9 11.592 5.623 14.273 1.00 0.00 C ATOM 107 C ALA A 9 11.818 6.288 12.922 1.00 0.00 C ATOM 108 O ALA A 9 12.941 6.325 12.417 1.00 0.00 O ATOM 109 CB ALA A 9 10.756 4.360 14.096 1.00 0.00 C ATOM 0 H ALA A 9 10.090 6.150 15.639 1.00 0.00 H new ATOM 0 HA ALA A 9 12.560 5.357 14.697 1.00 0.00 H new ATOM 0 HB1 ALA A 9 11.264 3.680 13.412 1.00 0.00 H new ATOM 0 HB2 ALA A 9 10.625 3.872 15.062 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.781 4.624 13.687 1.00 0.00 H new ATOM 115 N ALA A 10 10.746 6.814 12.339 1.00 0.00 N ATOM 116 CA ALA A 10 10.825 7.479 11.041 1.00 0.00 C ATOM 117 C ALA A 10 11.847 8.608 11.085 1.00 0.00 C ATOM 118 O ALA A 10 12.688 8.733 10.193 1.00 0.00 O ATOM 119 CB ALA A 10 9.456 8.034 10.656 1.00 0.00 C ATOM 0 H ALA A 10 9.810 6.793 12.745 1.00 0.00 H new ATOM 0 HA ALA A 10 11.139 6.750 10.294 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.523 8.528 9.687 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.736 7.218 10.598 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.130 8.753 11.408 1.00 0.00 H new ATOM 125 N PHE A 11 11.772 9.430 12.127 1.00 0.00 N ATOM 126 CA PHE A 11 12.694 10.551 12.287 1.00 0.00 C ATOM 127 C PHE A 11 14.116 10.040 12.480 1.00 0.00 C ATOM 128 O PHE A 11 15.077 10.661 12.028 1.00 0.00 O ATOM 129 CB PHE A 11 12.285 11.413 13.481 1.00 0.00 C ATOM 130 CG PHE A 11 11.981 12.848 13.091 1.00 0.00 C ATOM 131 CD1 PHE A 11 13.020 13.712 12.769 1.00 0.00 C ATOM 132 CD2 PHE A 11 10.668 13.308 13.053 1.00 0.00 C ATOM 133 CE1 PHE A 11 12.750 15.023 12.413 1.00 0.00 C ATOM 134 CE2 PHE A 11 10.403 14.620 12.696 1.00 0.00 C ATOM 135 CZ PHE A 11 11.443 15.476 12.377 1.00 0.00 C ATOM 0 H PHE A 11 11.083 9.342 12.874 1.00 0.00 H new ATOM 0 HA PHE A 11 12.655 11.161 11.384 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.406 10.976 13.955 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.085 11.404 14.221 1.00 0.00 H new ATOM 0 HD1 PHE A 11 14.041 13.361 12.796 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.855 12.642 13.302 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.560 15.692 12.163 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.384 14.975 12.667 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.234 16.499 12.100 1.00 0.00 H new ATOM 145 N ASN A 12 14.242 8.900 13.152 1.00 0.00 N ATOM 146 CA ASN A 12 15.548 8.300 13.406 1.00 0.00 C ATOM 147 C ASN A 12 16.059 7.598 12.155 1.00 0.00 C ATOM 148 O ASN A 12 17.264 7.532 11.918 1.00 0.00 O ATOM 149 CB ASN A 12 15.451 7.305 14.560 1.00 0.00 C ATOM 150 CG ASN A 12 16.840 6.992 15.103 1.00 0.00 C ATOM 151 OD1 ASN A 12 17.399 7.762 15.884 1.00 0.00 O ATOM 152 ND2 ASN A 12 17.396 5.859 14.692 1.00 0.00 N ATOM 0 H ASN A 12 13.455 8.373 13.531 1.00 0.00 H new ATOM 0 HA ASN A 12 16.249 9.090 13.676 1.00 0.00 H new ATOM 0 HB2 ASN A 12 14.827 7.717 15.353 1.00 0.00 H new ATOM 0 HB3 ASN A 12 14.970 6.388 14.220 1.00 0.00 H new ATOM 0 HD21 ASN A 12 18.324 5.596 15.024 1.00 0.00 H new ATOM 0 HD22 ASN A 12 16.895 5.251 14.044 1.00 0.00 H new ATOM 159 N SER A 13 15.135 7.076 11.352 1.00 0.00 N ATOM 160 CA SER A 13 15.499 6.382 10.120 1.00 0.00 C ATOM 161 C SER A 13 16.156 7.352 9.151 1.00 0.00 C ATOM 162 O SER A 13 16.984 6.959 8.328 1.00 0.00 O ATOM 163 CB SER A 13 14.264 5.769 9.465 1.00 0.00 C ATOM 164 OG SER A 13 14.603 4.565 8.795 1.00 0.00 O ATOM 0 H SER A 13 14.132 7.120 11.532 1.00 0.00 H new ATOM 0 HA SER A 13 16.200 5.585 10.369 1.00 0.00 H new ATOM 0 HB2 SER A 13 13.505 5.570 10.221 1.00 0.00 H new ATOM 0 HB3 SER A 13 13.831 6.476 8.758 1.00 0.00 H new ATOM 0 HG SER A 13 13.800 4.183 8.382 1.00 0.00 H new ATOM 170 N LEU A 14 15.780 8.622 9.252 1.00 0.00 N ATOM 171 CA LEU A 14 16.331 9.651 8.383 1.00 0.00 C ATOM 172 C LEU A 14 17.803 9.876 8.702 1.00 0.00 C ATOM 173 O LEU A 14 18.578 10.302 7.845 1.00 0.00 O ATOM 174 CB LEU A 14 15.552 10.953 8.566 1.00 0.00 C ATOM 175 CG LEU A 14 16.103 12.070 7.653 1.00 0.00 C ATOM 176 CD1 LEU A 14 15.567 11.929 6.223 1.00 0.00 C ATOM 177 CD2 LEU A 14 15.762 13.470 8.191 1.00 0.00 C ATOM 0 H LEU A 14 15.096 8.962 9.928 1.00 0.00 H new ATOM 0 HA LEU A 14 16.244 9.324 7.347 1.00 0.00 H new ATOM 0 HB2 LEU A 14 14.499 10.784 8.342 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.609 11.270 9.607 1.00 0.00 H new ATOM 0 HG LEU A 14 17.187 11.959 7.643 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.971 12.729 5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 14 15.869 10.965 5.815 1.00 0.00 H new ATOM 0 HD13 LEU A 14 14.479 11.993 6.234 1.00 0.00 H new ATOM 0 HD21 LEU A 14 16.168 14.227 7.519 1.00 0.00 H new ATOM 0 HD22 LEU A 14 14.680 13.582 8.253 1.00 0.00 H new ATOM 0 HD23 LEU A 14 16.197 13.594 9.183 1.00 0.00 H new ATOM 189 N GLN A 15 18.184 9.587 9.943 1.00 0.00 N ATOM 190 CA GLN A 15 19.564 9.757 10.386 1.00 0.00 C ATOM 191 C GLN A 15 20.386 8.512 10.076 1.00 0.00 C ATOM 192 O GLN A 15 21.567 8.604 9.744 1.00 0.00 O ATOM 193 CB GLN A 15 19.591 10.033 11.887 1.00 0.00 C ATOM 194 CG GLN A 15 21.018 10.223 12.395 1.00 0.00 C ATOM 195 CD GLN A 15 21.421 11.689 12.299 1.00 0.00 C ATOM 196 OE1 GLN A 15 20.571 12.578 12.298 1.00 0.00 O ATOM 197 NE2 GLN A 15 22.722 11.941 12.220 1.00 0.00 N ATOM 0 H GLN A 15 17.553 9.233 10.662 1.00 0.00 H new ATOM 0 HA GLN A 15 20.000 10.601 9.852 1.00 0.00 H new ATOM 0 HB2 GLN A 15 19.004 10.926 12.105 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.121 9.205 12.419 1.00 0.00 H new ATOM 0 HG2 GLN A 15 21.092 9.885 13.429 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.704 9.611 11.810 1.00 0.00 H new ATOM 0 HE21 GLN A 15 23.392 11.172 12.224 1.00 0.00 H new ATOM 0 HE22 GLN A 15 23.052 12.904 12.155 1.00 0.00 H new ATOM 206 N ALA A 16 19.757 7.348 10.197 1.00 0.00 N ATOM 207 CA ALA A 16 20.434 6.080 9.938 1.00 0.00 C ATOM 208 C ALA A 16 20.275 5.656 8.480 1.00 0.00 C ATOM 209 O ALA A 16 20.502 4.496 8.139 1.00 0.00 O ATOM 210 CB ALA A 16 19.869 4.999 10.851 1.00 0.00 C ATOM 0 H ALA A 16 18.779 7.255 10.473 1.00 0.00 H new ATOM 0 HA ALA A 16 21.497 6.215 10.140 1.00 0.00 H new ATOM 0 HB1 ALA A 16 20.377 4.055 10.654 1.00 0.00 H new ATOM 0 HB2 ALA A 16 20.023 5.284 11.892 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.802 4.883 10.661 1.00 0.00 H new ATOM 216 N SER A 17 19.888 6.595 7.622 1.00 0.00 N ATOM 217 CA SER A 17 19.706 6.301 6.203 1.00 0.00 C ATOM 218 C SER A 17 20.966 6.643 5.409 1.00 0.00 C ATOM 219 O SER A 17 20.946 6.646 4.177 1.00 0.00 O ATOM 220 CB SER A 17 18.520 7.090 5.657 1.00 0.00 C ATOM 221 OG SER A 17 18.330 6.802 4.279 1.00 0.00 O ATOM 0 H SER A 17 19.695 7.562 7.882 1.00 0.00 H new ATOM 0 HA SER A 17 19.511 5.234 6.096 1.00 0.00 H new ATOM 0 HB2 SER A 17 17.619 6.838 6.216 1.00 0.00 H new ATOM 0 HB3 SER A 17 18.691 8.158 5.792 1.00 0.00 H new ATOM 0 HG SER A 17 19.185 6.541 3.878 1.00 0.00 H new ATOM 227 N ALA A 18 22.063 6.929 6.110 1.00 0.00 N ATOM 228 CA ALA A 18 23.322 7.270 5.455 1.00 0.00 C ATOM 229 C ALA A 18 24.258 6.068 5.433 1.00 0.00 C ATOM 230 O ALA A 18 25.467 6.206 5.623 1.00 0.00 O ATOM 231 CB ALA A 18 23.990 8.429 6.183 1.00 0.00 C ATOM 0 H ALA A 18 22.104 6.931 7.129 1.00 0.00 H new ATOM 0 HA ALA A 18 23.108 7.565 4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.929 8.677 5.688 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.331 9.297 6.167 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.189 8.144 7.216 1.00 0.00 H new ATOM 237 N THR A 19 23.694 4.889 5.204 1.00 0.00 N ATOM 238 CA THR A 19 24.478 3.657 5.159 1.00 0.00 C ATOM 239 C THR A 19 25.020 3.396 3.751 1.00 0.00 C ATOM 240 O THR A 19 25.831 2.491 3.553 1.00 0.00 O ATOM 241 CB THR A 19 23.616 2.474 5.608 1.00 0.00 C ATOM 242 OG1 THR A 19 22.469 2.374 4.778 1.00 0.00 O ATOM 243 CG2 THR A 19 23.189 2.619 7.072 1.00 0.00 C ATOM 0 H THR A 19 22.695 4.758 5.046 1.00 0.00 H new ATOM 0 HA THR A 19 25.325 3.770 5.836 1.00 0.00 H new ATOM 0 HB THR A 19 24.213 1.566 5.520 1.00 0.00 H new ATOM 0 HG1 THR A 19 21.921 1.615 5.067 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.578 1.763 7.359 1.00 0.00 H new ATOM 0 HG22 THR A 19 24.074 2.663 7.707 1.00 0.00 H new ATOM 0 HG23 THR A 19 22.610 3.535 7.193 1.00 0.00 H new ATOM 251 N GLU A 20 24.569 4.180 2.776 1.00 0.00 N ATOM 252 CA GLU A 20 25.007 4.020 1.394 1.00 0.00 C ATOM 253 C GLU A 20 26.201 4.913 1.072 1.00 0.00 C ATOM 254 O GLU A 20 26.827 4.772 0.022 1.00 0.00 O ATOM 255 CB GLU A 20 23.850 4.354 0.463 1.00 0.00 C ATOM 256 CG GLU A 20 23.694 3.306 -0.629 1.00 0.00 C ATOM 257 CD GLU A 20 23.527 1.920 -0.019 1.00 0.00 C ATOM 258 OE1 GLU A 20 22.375 1.530 0.267 1.00 0.00 O ATOM 259 OE2 GLU A 20 24.548 1.225 0.170 1.00 0.00 O ATOM 0 H GLU A 20 23.898 4.935 2.919 1.00 0.00 H new ATOM 0 HA GLU A 20 25.321 2.986 1.253 1.00 0.00 H new ATOM 0 HB2 GLU A 20 22.927 4.422 1.038 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.016 5.331 0.010 1.00 0.00 H new ATOM 0 HG2 GLU A 20 22.829 3.544 -1.248 1.00 0.00 H new ATOM 0 HG3 GLU A 20 24.567 3.320 -1.282 1.00 0.00 H new ATOM 266 N TYR A 21 26.511 5.831 1.974 1.00 0.00 N ATOM 267 CA TYR A 21 27.629 6.753 1.786 1.00 0.00 C ATOM 268 C TYR A 21 28.911 6.198 2.403 1.00 0.00 C ATOM 269 O TYR A 21 30.004 6.695 2.133 1.00 0.00 O ATOM 270 CB TYR A 21 27.297 8.097 2.422 1.00 0.00 C ATOM 271 CG TYR A 21 26.560 9.021 1.479 1.00 0.00 C ATOM 272 CD1 TYR A 21 25.187 8.906 1.343 1.00 0.00 C ATOM 273 CD2 TYR A 21 27.246 9.980 0.744 1.00 0.00 C ATOM 274 CE1 TYR A 21 24.500 9.743 0.481 1.00 0.00 C ATOM 275 CE2 TYR A 21 26.556 10.816 -0.117 1.00 0.00 C ATOM 276 CZ TYR A 21 25.188 10.694 -0.244 1.00 0.00 C ATOM 277 OH TYR A 21 24.503 11.525 -1.102 1.00 0.00 O ATOM 0 H TYR A 21 26.003 5.961 2.849 1.00 0.00 H new ATOM 0 HA TYR A 21 27.791 6.879 0.716 1.00 0.00 H new ATOM 0 HB2 TYR A 21 26.690 7.933 3.312 1.00 0.00 H new ATOM 0 HB3 TYR A 21 28.219 8.578 2.749 1.00 0.00 H new ATOM 0 HD1 TYR A 21 24.650 8.161 1.911 1.00 0.00 H new ATOM 0 HD2 TYR A 21 28.317 10.073 0.844 1.00 0.00 H new ATOM 0 HE1 TYR A 21 23.429 9.652 0.376 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.088 11.562 -0.688 1.00 0.00 H new ATOM 0 HH TYR A 21 25.133 12.138 -1.536 1.00 0.00 H new ATOM 287 N ILE A 22 28.770 5.185 3.252 1.00 0.00 N ATOM 288 CA ILE A 22 29.913 4.583 3.933 1.00 0.00 C ATOM 289 C ILE A 22 30.511 3.438 3.101 1.00 0.00 C ATOM 290 O ILE A 22 31.728 3.352 2.941 1.00 0.00 O ATOM 291 CB ILE A 22 29.465 4.080 5.329 1.00 0.00 C ATOM 292 CG1 ILE A 22 29.174 5.269 6.299 1.00 0.00 C ATOM 293 CG2 ILE A 22 30.511 3.107 5.929 1.00 0.00 C ATOM 294 CD1 ILE A 22 28.295 6.359 5.673 1.00 0.00 C ATOM 0 H ILE A 22 27.872 4.762 3.486 1.00 0.00 H new ATOM 0 HA ILE A 22 30.693 5.334 4.055 1.00 0.00 H new ATOM 0 HB ILE A 22 28.532 3.531 5.200 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.685 4.887 7.195 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.119 5.711 6.616 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.173 2.768 6.908 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.629 2.248 5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.467 3.619 6.032 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.131 7.155 6.399 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.793 6.767 4.793 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.336 5.930 5.382 1.00 0.00 H new ATOM 306 N GLY A 23 29.657 2.560 2.592 1.00 0.00 N ATOM 307 CA GLY A 23 30.098 1.413 1.795 1.00 0.00 C ATOM 308 C GLY A 23 31.203 1.783 0.807 1.00 0.00 C ATOM 309 O GLY A 23 32.065 0.961 0.497 1.00 0.00 O ATOM 0 H GLY A 23 28.646 2.618 2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.457 0.628 2.460 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.248 1.004 1.249 1.00 0.00 H new ATOM 313 N TYR A 24 31.171 3.011 0.305 1.00 0.00 N ATOM 314 CA TYR A 24 32.170 3.468 -0.661 1.00 0.00 C ATOM 315 C TYR A 24 33.521 3.679 0.011 1.00 0.00 C ATOM 316 O TYR A 24 34.567 3.433 -0.589 1.00 0.00 O ATOM 317 CB TYR A 24 31.709 4.767 -1.313 1.00 0.00 C ATOM 318 CG TYR A 24 30.508 4.570 -2.220 1.00 0.00 C ATOM 319 CD1 TYR A 24 30.678 4.065 -3.502 1.00 0.00 C ATOM 320 CD2 TYR A 24 29.231 4.889 -1.774 1.00 0.00 C ATOM 321 CE1 TYR A 24 29.581 3.882 -4.328 1.00 0.00 C ATOM 322 CE2 TYR A 24 28.140 4.705 -2.604 1.00 0.00 C ATOM 323 CZ TYR A 24 28.319 4.203 -3.875 1.00 0.00 C ATOM 324 OH TYR A 24 27.230 4.021 -4.697 1.00 0.00 O ATOM 0 H TYR A 24 30.468 3.709 0.548 1.00 0.00 H new ATOM 0 HA TYR A 24 32.282 2.699 -1.425 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.459 5.490 -0.537 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.530 5.191 -1.891 1.00 0.00 H new ATOM 0 HD1 TYR A 24 31.667 3.814 -3.856 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.090 5.281 -0.778 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.714 3.489 -5.325 1.00 0.00 H new ATOM 0 HE2 TYR A 24 27.148 4.955 -2.256 1.00 0.00 H new ATOM 0 HH TYR A 24 26.415 4.295 -4.226 1.00 0.00 H new ATOM 334 N ALA A 25 33.495 4.134 1.259 1.00 0.00 N ATOM 335 CA ALA A 25 34.720 4.379 2.013 1.00 0.00 C ATOM 336 C ALA A 25 35.572 3.114 2.093 1.00 0.00 C ATOM 337 O ALA A 25 36.772 3.182 2.361 1.00 0.00 O ATOM 338 CB ALA A 25 34.376 4.860 3.419 1.00 0.00 C ATOM 0 H ALA A 25 32.637 4.341 1.771 1.00 0.00 H new ATOM 0 HA ALA A 25 35.293 5.149 1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 25 35.295 5.041 3.977 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.801 5.784 3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.786 4.099 3.930 1.00 0.00 H new ATOM 344 N TRP A 26 34.950 1.960 1.865 1.00 0.00 N ATOM 345 CA TRP A 26 35.655 0.686 1.920 1.00 0.00 C ATOM 346 C TRP A 26 36.469 0.462 0.652 1.00 0.00 C ATOM 347 O TRP A 26 37.646 0.109 0.716 1.00 0.00 O ATOM 348 CB TRP A 26 34.655 -0.450 2.103 1.00 0.00 C ATOM 349 CG TRP A 26 34.647 -0.977 3.501 1.00 0.00 C ATOM 350 CD1 TRP A 26 33.604 -0.941 4.379 1.00 0.00 C ATOM 351 CD2 TRP A 26 35.739 -1.616 4.191 1.00 0.00 C ATOM 352 NE1 TRP A 26 33.996 -1.513 5.555 1.00 0.00 N ATOM 353 CE2 TRP A 26 35.289 -1.937 5.477 1.00 0.00 C ATOM 354 CE3 TRP A 26 37.050 -1.945 3.844 1.00 0.00 C ATOM 355 CZ2 TRP A 26 36.102 -2.567 6.405 1.00 0.00 C ATOM 356 CZ3 TRP A 26 37.870 -2.576 4.767 1.00 0.00 C ATOM 357 CH2 TRP A 26 37.401 -2.884 6.037 1.00 0.00 C ATOM 0 H TRP A 26 33.958 1.883 1.640 1.00 0.00 H new ATOM 0 HA TRP A 26 36.340 0.706 2.768 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.657 -0.098 1.844 1.00 0.00 H new ATOM 0 HB3 TRP A 26 34.897 -1.259 1.413 1.00 0.00 H new ATOM 0 HD1 TRP A 26 32.627 -0.527 4.177 1.00 0.00 H new ATOM 0 HE1 TRP A 26 33.403 -1.610 6.379 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.425 -1.709 2.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 35.733 -2.806 7.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 38.884 -2.830 4.495 1.00 0.00 H new ATOM 0 HH2 TRP A 26 38.053 -3.375 6.744 1.00 0.00 H new ATOM 368 N ALA A 27 35.838 0.664 -0.499 1.00 0.00 N ATOM 369 CA ALA A 27 36.509 0.478 -1.780 1.00 0.00 C ATOM 370 C ALA A 27 37.728 1.386 -1.876 1.00 0.00 C ATOM 371 O ALA A 27 38.835 0.927 -2.161 1.00 0.00 O ATOM 372 CB ALA A 27 35.545 0.774 -2.927 1.00 0.00 C ATOM 0 H ALA A 27 34.863 0.956 -0.571 1.00 0.00 H new ATOM 0 HA ALA A 27 36.838 -0.559 -1.853 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.057 0.632 -3.879 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.692 0.098 -2.869 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.197 1.804 -2.853 1.00 0.00 H new ATOM 378 N MET A 28 37.519 2.676 -1.639 1.00 0.00 N ATOM 379 CA MET A 28 38.603 3.650 -1.701 1.00 0.00 C ATOM 380 C MET A 28 39.757 3.205 -0.811 1.00 0.00 C ATOM 381 O MET A 28 40.924 3.422 -1.136 1.00 0.00 O ATOM 382 CB MET A 28 38.103 5.033 -1.256 1.00 0.00 C ATOM 383 CG MET A 28 38.019 6.042 -2.417 1.00 0.00 C ATOM 384 SD MET A 28 37.312 5.335 -3.918 1.00 0.00 S ATOM 385 CE MET A 28 35.598 5.863 -3.772 1.00 0.00 C ATOM 0 H MET A 28 36.609 3.072 -1.402 1.00 0.00 H new ATOM 0 HA MET A 28 38.953 3.717 -2.731 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.118 4.928 -0.800 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.770 5.425 -0.488 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.417 6.896 -2.106 1.00 0.00 H new ATOM 0 HG3 MET A 28 39.018 6.419 -2.636 1.00 0.00 H new ATOM 0 HE1 MET A 28 35.031 5.501 -4.630 1.00 0.00 H new ATOM 0 HE2 MET A 28 35.169 5.457 -2.856 1.00 0.00 H new ATOM 0 HE3 MET A 28 35.554 6.952 -3.742 1.00 0.00 H new ATOM 395 N VAL A 29 39.423 2.578 0.312 1.00 0.00 N ATOM 396 CA VAL A 29 40.430 2.099 1.251 1.00 0.00 C ATOM 397 C VAL A 29 41.422 1.189 0.522 1.00 0.00 C ATOM 398 O VAL A 29 42.636 1.352 0.643 1.00 0.00 O ATOM 399 CB VAL A 29 39.719 1.386 2.428 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.126 -0.083 2.585 1.00 0.00 C ATOM 401 CG2 VAL A 29 39.969 2.140 3.733 1.00 0.00 C ATOM 0 H VAL A 29 38.461 2.390 0.594 1.00 0.00 H new ATOM 0 HA VAL A 29 41.004 2.929 1.663 1.00 0.00 H new ATOM 0 HB VAL A 29 38.655 1.392 2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.591 -0.521 3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 29 39.878 -0.629 1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.199 -0.146 2.765 1.00 0.00 H new ATOM 0 HG21 VAL A 29 39.464 1.628 4.552 1.00 0.00 H new ATOM 0 HG22 VAL A 29 41.040 2.176 3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 29 39.582 3.155 3.646 1.00 0.00 H new ATOM 411 N VAL A 30 40.890 0.233 -0.232 1.00 0.00 N ATOM 412 CA VAL A 30 41.706 -0.705 -0.981 1.00 0.00 C ATOM 413 C VAL A 30 42.652 0.036 -1.918 1.00 0.00 C ATOM 414 O VAL A 30 43.848 -0.253 -1.962 1.00 0.00 O ATOM 415 CB VAL A 30 40.794 -1.629 -1.778 1.00 0.00 C ATOM 416 CG1 VAL A 30 41.615 -2.595 -2.613 1.00 0.00 C ATOM 417 CG2 VAL A 30 39.860 -2.392 -0.844 1.00 0.00 C ATOM 0 H VAL A 30 39.886 0.090 -0.338 1.00 0.00 H new ATOM 0 HA VAL A 30 42.308 -1.292 -0.287 1.00 0.00 H new ATOM 0 HB VAL A 30 40.189 -1.021 -2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 30 40.948 -3.248 -3.176 1.00 0.00 H new ATOM 0 HG12 VAL A 30 42.243 -2.034 -3.305 1.00 0.00 H new ATOM 0 HG13 VAL A 30 42.245 -3.198 -1.958 1.00 0.00 H new ATOM 0 HG21 VAL A 30 39.215 -3.047 -1.430 1.00 0.00 H new ATOM 0 HG22 VAL A 30 40.449 -2.990 -0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.247 -1.685 -0.285 1.00 0.00 H new ATOM 427 N VAL A 31 42.112 0.990 -2.667 1.00 0.00 N ATOM 428 CA VAL A 31 42.902 1.771 -3.604 1.00 0.00 C ATOM 429 C VAL A 31 44.036 2.499 -2.888 1.00 0.00 C ATOM 430 O VAL A 31 45.009 2.918 -3.515 1.00 0.00 O ATOM 431 CB VAL A 31 41.997 2.769 -4.314 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.799 3.621 -5.282 1.00 0.00 C ATOM 433 CG2 VAL A 31 40.875 2.040 -5.050 1.00 0.00 C ATOM 0 H VAL A 31 41.124 1.241 -2.641 1.00 0.00 H new ATOM 0 HA VAL A 31 43.348 1.098 -4.336 1.00 0.00 H new ATOM 0 HB VAL A 31 41.553 3.424 -3.565 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.136 4.328 -5.780 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.567 4.168 -4.735 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.271 2.980 -6.027 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.237 2.767 -5.552 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.304 1.363 -5.788 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.282 1.469 -4.335 1.00 0.00 H new ATOM 443 N ILE A 32 43.906 2.645 -1.576 1.00 0.00 N ATOM 444 CA ILE A 32 44.921 3.321 -0.775 1.00 0.00 C ATOM 445 C ILE A 32 45.879 2.305 -0.160 1.00 0.00 C ATOM 446 O ILE A 32 47.094 2.502 -0.171 1.00 0.00 O ATOM 447 CB ILE A 32 44.250 4.148 0.319 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.360 5.223 -0.301 1.00 0.00 C ATOM 449 CG2 ILE A 32 45.288 4.786 1.237 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.607 6.005 0.771 1.00 0.00 C ATOM 0 H ILE A 32 43.107 2.304 -1.042 1.00 0.00 H new ATOM 0 HA ILE A 32 45.495 3.986 -1.421 1.00 0.00 H new ATOM 0 HB ILE A 32 43.632 3.480 0.918 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.970 5.906 -0.892 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.648 4.759 -0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.783 5.369 2.007 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.887 4.006 1.707 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.937 5.439 0.654 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.982 6.763 0.298 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.979 5.324 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 32 43.321 6.488 1.438 1.00 0.00 H new ATOM 462 N VAL A 33 45.329 1.219 0.373 1.00 0.00 N ATOM 463 CA VAL A 33 46.124 0.176 0.987 1.00 0.00 C ATOM 464 C VAL A 33 47.040 -0.474 -0.047 1.00 0.00 C ATOM 465 O VAL A 33 48.110 -0.980 0.289 1.00 0.00 O ATOM 466 CB VAL A 33 45.187 -0.858 1.597 1.00 0.00 C ATOM 467 CG1 VAL A 33 45.975 -2.021 2.164 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.319 -0.223 2.679 1.00 0.00 C ATOM 0 H VAL A 33 44.324 1.043 0.389 1.00 0.00 H new ATOM 0 HA VAL A 33 46.753 0.604 1.768 1.00 0.00 H new ATOM 0 HB VAL A 33 44.534 -1.235 0.810 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.289 -2.750 2.596 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.551 -2.493 1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.653 -1.659 2.937 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.656 -0.977 3.103 1.00 0.00 H new ATOM 0 HG22 VAL A 33 44.956 0.183 3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.724 0.579 2.243 1.00 0.00 H new ATOM 478 N GLY A 34 46.611 -0.456 -1.305 1.00 0.00 N ATOM 479 CA GLY A 34 47.391 -1.044 -2.391 1.00 0.00 C ATOM 480 C GLY A 34 48.577 -0.159 -2.742 1.00 0.00 C ATOM 481 O GLY A 34 49.719 -0.620 -2.766 1.00 0.00 O ATOM 0 H GLY A 34 45.727 -0.041 -1.599 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.743 -2.033 -2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.758 -1.178 -3.269 1.00 0.00 H new ATOM 485 N ALA A 35 48.307 1.118 -3.005 1.00 0.00 N ATOM 486 CA ALA A 35 49.364 2.068 -3.346 1.00 0.00 C ATOM 487 C ALA A 35 50.511 1.944 -2.352 1.00 0.00 C ATOM 488 O ALA A 35 51.672 2.167 -2.691 1.00 0.00 O ATOM 489 CB ALA A 35 48.813 3.491 -3.331 1.00 0.00 C ATOM 0 H ALA A 35 47.369 1.518 -2.989 1.00 0.00 H new ATOM 0 HA ALA A 35 49.734 1.843 -4.346 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.608 4.192 -3.586 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.006 3.577 -4.059 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.431 3.723 -2.337 1.00 0.00 H new ATOM 495 N THR A 36 50.168 1.568 -1.124 1.00 0.00 N ATOM 496 CA THR A 36 51.150 1.387 -0.064 1.00 0.00 C ATOM 497 C THR A 36 52.074 0.224 -0.415 1.00 0.00 C ATOM 498 O THR A 36 53.296 0.335 -0.317 1.00 0.00 O ATOM 499 CB THR A 36 50.423 1.123 1.259 1.00 0.00 C ATOM 500 OG1 THR A 36 49.753 2.300 1.682 1.00 0.00 O ATOM 501 CG2 THR A 36 51.386 0.658 2.348 1.00 0.00 C ATOM 0 H THR A 36 49.207 1.381 -0.838 1.00 0.00 H new ATOM 0 HA THR A 36 51.754 2.288 0.041 1.00 0.00 H new ATOM 0 HB THR A 36 49.699 0.326 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 36 48.936 2.419 1.155 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.834 0.481 3.271 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.872 -0.265 2.034 1.00 0.00 H new ATOM 0 HG23 THR A 36 52.141 1.426 2.518 1.00 0.00 H new ATOM 509 N ILE A 37 51.477 -0.888 -0.831 1.00 0.00 N ATOM 510 CA ILE A 37 52.231 -2.076 -1.206 1.00 0.00 C ATOM 511 C ILE A 37 53.260 -1.749 -2.283 1.00 0.00 C ATOM 512 O ILE A 37 54.237 -2.477 -2.460 1.00 0.00 O ATOM 513 CB ILE A 37 51.262 -3.136 -1.711 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.231 -3.461 -0.633 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.001 -4.396 -2.141 1.00 0.00 C ATOM 516 CD1 ILE A 37 50.904 -3.872 0.674 1.00 0.00 C ATOM 0 H ILE A 37 50.466 -0.990 -0.917 1.00 0.00 H new ATOM 0 HA ILE A 37 52.767 -2.449 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 37 50.746 -2.738 -2.585 1.00 0.00 H new ATOM 0 HG12 ILE A 37 49.597 -2.592 -0.460 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.582 -4.266 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.283 -5.135 -2.497 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.699 -4.153 -2.942 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.550 -4.803 -1.292 1.00 0.00 H new ATOM 0 HD11 ILE A 37 50.142 -4.097 1.421 1.00 0.00 H new ATOM 0 HD12 ILE A 37 51.518 -4.757 0.505 1.00 0.00 H new ATOM 0 HD13 ILE A 37 51.533 -3.057 1.031 1.00 0.00 H new ATOM 528 N GLY A 38 53.037 -0.654 -3.005 1.00 0.00 N ATOM 529 CA GLY A 38 53.947 -0.239 -4.067 1.00 0.00 C ATOM 530 C GLY A 38 55.085 0.610 -3.518 1.00 0.00 C ATOM 531 O GLY A 38 56.145 0.712 -4.136 1.00 0.00 O ATOM 0 H GLY A 38 52.234 -0.039 -2.874 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.354 -1.119 -4.565 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.398 0.327 -4.819 1.00 0.00 H new ATOM 535 N ILE A 39 54.871 1.210 -2.351 1.00 0.00 N ATOM 536 CA ILE A 39 55.901 2.037 -1.729 1.00 0.00 C ATOM 537 C ILE A 39 56.736 1.176 -0.802 1.00 0.00 C ATOM 538 O ILE A 39 57.948 1.359 -0.682 1.00 0.00 O ATOM 539 CB ILE A 39 55.293 3.206 -0.946 1.00 0.00 C ATOM 540 CG1 ILE A 39 53.967 3.672 -1.540 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.254 4.383 -0.903 1.00 0.00 C ATOM 542 CD1 ILE A 39 54.067 3.972 -3.036 1.00 0.00 C ATOM 0 H ILE A 39 54.002 1.141 -1.821 1.00 0.00 H new ATOM 0 HA ILE A 39 56.525 2.458 -2.517 1.00 0.00 H new ATOM 0 HB ILE A 39 55.108 2.839 0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 39 53.210 2.905 -1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 39 53.632 4.567 -1.015 1.00 0.00 H new ATOM 0 HG21 ILE A 39 55.802 5.201 -0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.181 4.078 -0.417 1.00 0.00 H new ATOM 0 HG23 ILE A 39 56.469 4.714 -1.919 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.096 4.299 -3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 39 54.803 4.759 -3.201 1.00 0.00 H new ATOM 0 HD13 ILE A 39 54.374 3.071 -3.568 1.00 0.00 H new ATOM 554 N LYS A 40 56.075 0.223 -0.158 1.00 0.00 N ATOM 555 CA LYS A 40 56.739 -0.689 0.753 1.00 0.00 C ATOM 556 C LYS A 40 57.818 -1.461 0.012 1.00 0.00 C ATOM 557 O LYS A 40 58.943 -1.599 0.492 1.00 0.00 O ATOM 558 CB LYS A 40 55.718 -1.650 1.345 1.00 0.00 C ATOM 559 CG LYS A 40 56.099 -2.048 2.760 1.00 0.00 C ATOM 560 CD LYS A 40 55.311 -1.233 3.783 1.00 0.00 C ATOM 561 CE LYS A 40 55.911 0.162 3.989 1.00 0.00 C ATOM 562 NZ LYS A 40 57.388 0.095 4.183 1.00 0.00 N ATOM 0 H LYS A 40 55.072 0.064 -0.254 1.00 0.00 H new ATOM 0 HA LYS A 40 57.204 -0.122 1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.733 -1.183 1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.647 -2.540 0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.906 -3.110 2.908 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.167 -1.894 2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.277 -1.138 3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.294 -1.765 4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.684 0.789 3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.449 0.634 4.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 57.677 0.795 4.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.653 -0.858 4.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 57.866 0.301 3.283 1.00 0.00 H new ATOM 576 N LEU A 41 57.464 -1.957 -1.166 1.00 0.00 N ATOM 577 CA LEU A 41 58.393 -2.713 -1.995 1.00 0.00 C ATOM 578 C LEU A 41 59.639 -1.882 -2.285 1.00 0.00 C ATOM 579 O LEU A 41 60.712 -2.425 -2.550 1.00 0.00 O ATOM 580 CB LEU A 41 57.708 -3.100 -3.304 1.00 0.00 C ATOM 581 CG LEU A 41 56.922 -4.405 -3.163 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.941 -4.562 -4.321 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.857 -5.614 -3.090 1.00 0.00 C ATOM 0 H LEU A 41 56.534 -1.848 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 41 58.693 -3.615 -1.463 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.035 -2.301 -3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.456 -3.208 -4.089 1.00 0.00 H new ATOM 0 HG LEU A 41 56.362 -4.358 -2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.389 -5.495 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.242 -3.725 -4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 41 56.489 -4.578 -5.263 1.00 0.00 H new ATOM 0 HD21 LEU A 41 57.267 -6.525 -2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.455 -5.667 -4.000 1.00 0.00 H new ATOM 0 HD23 LEU A 41 58.516 -5.513 -2.228 1.00 0.00 H new ATOM 595 N PHE A 42 59.488 -0.560 -2.238 1.00 0.00 N ATOM 596 CA PHE A 42 60.595 0.355 -2.502 1.00 0.00 C ATOM 597 C PHE A 42 61.396 0.620 -1.232 1.00 0.00 C ATOM 598 O PHE A 42 62.622 0.720 -1.274 1.00 0.00 O ATOM 599 CB PHE A 42 60.050 1.670 -3.054 1.00 0.00 C ATOM 600 CG PHE A 42 61.107 2.510 -3.729 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.492 2.227 -5.030 1.00 0.00 C ATOM 602 CD2 PHE A 42 61.689 3.569 -3.052 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.458 3.000 -5.652 1.00 0.00 C ATOM 604 CE2 PHE A 42 62.655 4.343 -3.674 1.00 0.00 C ATOM 605 CZ PHE A 42 63.039 4.058 -4.974 1.00 0.00 C ATOM 0 H PHE A 42 58.606 -0.098 -2.019 1.00 0.00 H new ATOM 0 HA PHE A 42 61.258 -0.104 -3.235 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.254 1.456 -3.767 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.604 2.242 -2.240 1.00 0.00 H new ATOM 0 HD1 PHE A 42 61.038 1.402 -5.559 1.00 0.00 H new ATOM 0 HD2 PHE A 42 61.389 3.791 -2.038 1.00 0.00 H new ATOM 0 HE1 PHE A 42 62.758 2.778 -6.665 1.00 0.00 H new ATOM 0 HE2 PHE A 42 63.109 5.168 -3.145 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.792 4.661 -5.459 1.00 0.00 H new ATOM 615 N LYS A 43 60.701 0.744 -0.104 1.00 0.00 N ATOM 616 CA LYS A 43 61.360 1.010 1.173 1.00 0.00 C ATOM 617 C LYS A 43 62.192 -0.188 1.614 1.00 0.00 C ATOM 618 O LYS A 43 63.349 -0.041 2.010 1.00 0.00 O ATOM 619 CB LYS A 43 60.324 1.329 2.246 1.00 0.00 C ATOM 620 CG LYS A 43 59.754 2.744 2.066 1.00 0.00 C ATOM 621 CD LYS A 43 60.531 3.811 2.860 1.00 0.00 C ATOM 622 CE LYS A 43 60.675 5.118 2.071 1.00 0.00 C ATOM 623 NZ LYS A 43 59.560 5.302 1.096 1.00 0.00 N ATOM 0 H LYS A 43 59.686 0.665 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 43 62.020 1.867 1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.515 0.600 2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 43 60.779 1.240 3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 43 59.769 3.004 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 43 58.711 2.752 2.381 1.00 0.00 H new ATOM 0 HD2 LYS A 43 60.017 4.009 3.801 1.00 0.00 H new ATOM 0 HD3 LYS A 43 61.520 3.428 3.112 1.00 0.00 H new ATOM 0 HE2 LYS A 43 60.696 5.960 2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 43 61.627 5.119 1.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 59.512 6.300 0.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 59.729 4.707 0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 58.661 5.027 1.541 1.00 0.00 H new ATOM 637 N LYS A 44 61.592 -1.374 1.558 1.00 0.00 N ATOM 638 CA LYS A 44 62.266 -2.606 1.965 1.00 0.00 C ATOM 639 C LYS A 44 63.688 -2.655 1.417 1.00 0.00 C ATOM 640 O LYS A 44 64.641 -2.880 2.162 1.00 0.00 O ATOM 641 CB LYS A 44 61.466 -3.816 1.475 1.00 0.00 C ATOM 642 CG LYS A 44 62.000 -5.144 2.037 1.00 0.00 C ATOM 643 CD LYS A 44 63.266 -5.635 1.274 1.00 0.00 C ATOM 644 CE LYS A 44 63.086 -5.523 -0.244 1.00 0.00 C ATOM 645 NZ LYS A 44 61.831 -6.192 -0.689 1.00 0.00 N ATOM 0 H LYS A 44 60.635 -1.509 1.233 1.00 0.00 H new ATOM 0 HA LYS A 44 62.324 -2.629 3.053 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.422 -3.697 1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 44 61.494 -3.849 0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 44 62.239 -5.020 3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 44 61.221 -5.904 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 44 64.130 -5.046 1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 44 63.474 -6.671 1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 44 63.063 -4.472 -0.534 1.00 0.00 H new ATOM 0 HE3 LYS A 44 63.940 -5.974 -0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 62.017 -6.740 -1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 61.494 -6.830 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 61.105 -5.473 -0.884 1.00 0.00 H new ATOM 659 N PHE A 45 63.826 -2.443 0.113 1.00 0.00 N ATOM 660 CA PHE A 45 65.131 -2.462 -0.528 1.00 0.00 C ATOM 661 C PHE A 45 65.954 -1.256 -0.096 1.00 0.00 C ATOM 662 O PHE A 45 67.158 -1.363 0.135 1.00 0.00 O ATOM 663 CB PHE A 45 64.967 -2.447 -2.045 1.00 0.00 C ATOM 664 CG PHE A 45 64.892 -3.839 -2.656 1.00 0.00 C ATOM 665 CD1 PHE A 45 66.051 -4.598 -2.811 1.00 0.00 C ATOM 666 CD2 PHE A 45 63.668 -4.366 -3.065 1.00 0.00 C ATOM 667 CE1 PHE A 45 65.982 -5.865 -3.366 1.00 0.00 C ATOM 668 CE2 PHE A 45 63.610 -5.634 -3.620 1.00 0.00 C ATOM 669 CZ PHE A 45 64.764 -6.382 -3.769 1.00 0.00 C ATOM 0 H PHE A 45 63.048 -2.256 -0.520 1.00 0.00 H new ATOM 0 HA PHE A 45 65.650 -3.372 -0.227 1.00 0.00 H new ATOM 0 HB2 PHE A 45 64.062 -1.896 -2.300 1.00 0.00 H new ATOM 0 HB3 PHE A 45 65.804 -1.908 -2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 45 67.004 -4.197 -2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 45 62.765 -3.786 -2.949 1.00 0.00 H new ATOM 0 HE1 PHE A 45 66.882 -6.451 -3.484 1.00 0.00 H new ATOM 0 HE2 PHE A 45 62.661 -6.040 -3.937 1.00 0.00 H new ATOM 0 HZ PHE A 45 64.714 -7.371 -4.200 1.00 0.00 H new ATOM 679 N THR A 46 65.298 -0.106 0.006 1.00 0.00 N ATOM 680 CA THR A 46 65.957 1.122 0.403 1.00 0.00 C ATOM 681 C THR A 46 65.906 1.274 1.915 1.00 0.00 C ATOM 682 O THR A 46 65.366 2.249 2.437 1.00 0.00 O ATOM 683 CB THR A 46 65.267 2.295 -0.276 1.00 0.00 C ATOM 684 OG1 THR A 46 63.923 2.391 0.166 1.00 0.00 O ATOM 685 CG2 THR A 46 65.308 2.136 -1.794 1.00 0.00 C ATOM 0 H THR A 46 64.301 -0.004 -0.184 1.00 0.00 H new ATOM 0 HA THR A 46 67.003 1.096 0.099 1.00 0.00 H new ATOM 0 HB THR A 46 65.796 3.210 -0.009 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.349 1.845 -0.411 1.00 0.00 H new ATOM 0 HG21 THR A 46 64.809 2.985 -2.262 1.00 0.00 H new ATOM 0 HG22 THR A 46 66.345 2.095 -2.128 1.00 0.00 H new ATOM 0 HG23 THR A 46 64.799 1.215 -2.077 1.00 0.00 H new ATOM 693 N SER A 47 66.468 0.293 2.611 1.00 0.00 N ATOM 694 CA SER A 47 66.488 0.296 4.072 1.00 0.00 C ATOM 695 C SER A 47 67.547 -0.664 4.607 1.00 0.00 C ATOM 696 O SER A 47 68.377 -0.282 5.430 1.00 0.00 O ATOM 697 CB SER A 47 65.115 -0.095 4.610 1.00 0.00 C ATOM 698 OG SER A 47 65.015 -1.507 4.732 1.00 0.00 O ATOM 0 H SER A 47 66.918 -0.518 2.187 1.00 0.00 H new ATOM 0 HA SER A 47 66.737 1.302 4.409 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.951 0.373 5.581 1.00 0.00 H new ATOM 0 HB3 SER A 47 64.337 0.275 3.942 1.00 0.00 H new ATOM 0 HG SER A 47 64.891 -1.904 3.845 1.00 0.00 H new ATOM 704 N LYS A 48 67.500 -1.915 4.146 1.00 0.00 N ATOM 705 CA LYS A 48 68.433 -2.941 4.574 1.00 0.00 C ATOM 706 C LYS A 48 69.844 -2.604 4.154 1.00 0.00 C ATOM 707 O LYS A 48 70.435 -3.264 3.298 1.00 0.00 O ATOM 708 CB LYS A 48 68.073 -4.280 3.973 1.00 0.00 C ATOM 709 CG LYS A 48 66.621 -4.676 4.253 1.00 0.00 C ATOM 710 CD LYS A 48 66.396 -6.164 4.002 1.00 0.00 C ATOM 711 CE LYS A 48 66.886 -6.574 2.616 1.00 0.00 C ATOM 712 NZ LYS A 48 68.240 -7.194 2.683 1.00 0.00 N ATOM 0 H LYS A 48 66.812 -2.238 3.466 1.00 0.00 H new ATOM 0 HA LYS A 48 68.373 -2.990 5.661 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.236 -4.247 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 48 68.739 -5.045 4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.369 -4.437 5.286 1.00 0.00 H new ATOM 0 HG3 LYS A 48 65.954 -4.093 3.619 1.00 0.00 H new ATOM 0 HD2 LYS A 48 66.918 -6.746 4.761 1.00 0.00 H new ATOM 0 HD3 LYS A 48 65.335 -6.395 4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 48 66.182 -7.279 2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 48 66.915 -5.700 1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 68.374 -7.824 1.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 68.965 -6.448 2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 68.327 -7.743 3.562 1.00 0.00 H new ATOM 726 N ALA A 49 70.381 -1.595 4.777 1.00 0.00 N ATOM 727 CA ALA A 49 71.731 -1.169 4.505 1.00 0.00 C ATOM 728 C ALA A 49 72.169 -0.108 5.507 1.00 0.00 C ATOM 729 O ALA A 49 71.373 0.738 5.917 1.00 0.00 O ATOM 730 CB ALA A 49 71.841 -0.629 3.083 1.00 0.00 C ATOM 0 H ALA A 49 69.900 -1.043 5.487 1.00 0.00 H new ATOM 0 HA ALA A 49 72.390 -2.032 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 49 72.866 -0.311 2.893 1.00 0.00 H new ATOM 0 HB2 ALA A 49 71.566 -1.411 2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 49 71.170 0.221 2.964 1.00 0.00 H new ATOM 736 N SER A 50 73.438 -0.158 5.900 1.00 0.00 N ATOM 737 CA SER A 50 73.982 0.800 6.858 1.00 0.00 C ATOM 738 C SER A 50 75.421 0.444 7.209 1.00 0.00 C ATOM 739 O SER A 50 75.966 1.040 8.161 1.00 0.00 O ATOM 740 CB SER A 50 73.128 0.814 8.121 1.00 0.00 C ATOM 741 OG SER A 50 72.818 2.151 8.490 1.00 0.00 O ATOM 742 OXT SER A 50 76.001 -0.431 6.531 1.00 0.00 O ATOM 0 H SER A 50 74.109 -0.851 5.570 1.00 0.00 H new ATOM 0 HA SER A 50 73.969 1.791 6.405 1.00 0.00 H new ATOM 0 HB2 SER A 50 72.209 0.253 7.953 1.00 0.00 H new ATOM 0 HB3 SER A 50 73.660 0.319 8.934 1.00 0.00 H new ATOM 0 HG SER A 50 72.268 2.147 9.301 1.00 0.00 H new TER 748 SER A 50