USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 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 5 GLN :FLIP amide:sc= -0.248 F(o=-2.8!,f=-0.25) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.593 USER MOD Single : A 9 SER OG : rot -30:sc= -0.187! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.408 F(o=-2.9!,f=-0.41) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.92 F(o=-3.6!,f=-1.9) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.17! C(o=-2.2!,f=-8!) USER MOD Single : B 24 ASN : amide:sc= -0.193! C(o=-0.19!,f=-4.2!) USER MOD Single : B 25 GLN : amide:sc= -0.426 X(o=-0.43,f=0) USER MOD Single : B 26 HIS : no HD1:sc= -7.85 K(o=-7.9,f=-8.7!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot 180:sc= -0.967 USER MOD Single : B 47 TYR OH : rot 180:sc= -1.3 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.572 2.856 0.146 1.00 0.00 N ATOM 11 CA ILE A 2 -5.118 2.999 -0.128 1.00 0.00 C ATOM 12 C ILE A 2 -4.901 4.050 -1.214 1.00 0.00 C ATOM 13 O ILE A 2 -3.949 4.805 -1.185 1.00 0.00 O ATOM 14 CB ILE A 2 -4.557 1.654 -0.595 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.052 1.806 -0.853 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.267 1.209 -1.880 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.386 0.440 -1.088 1.00 0.00 C ATOM 0 HA ILE A 2 -4.605 3.312 0.781 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.723 0.899 0.174 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.892 2.445 -1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.583 2.300 -0.002 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.862 0.251 -2.206 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.335 1.105 -1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.109 1.954 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.320 0.581 -1.268 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.526 -0.189 -0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.840 -0.042 -1.954 1.00 0.00 H new ATOM 29 N VAL A 3 -5.777 4.100 -2.170 1.00 0.00 N ATOM 30 CA VAL A 3 -5.642 5.088 -3.264 1.00 0.00 C ATOM 31 C VAL A 3 -5.409 6.470 -2.684 1.00 0.00 C ATOM 32 O VAL A 3 -4.589 7.222 -3.160 1.00 0.00 O ATOM 33 CB VAL A 3 -6.938 5.097 -4.068 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.712 5.830 -5.380 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.370 3.658 -4.352 1.00 0.00 C ATOM 0 H VAL A 3 -6.591 3.490 -2.240 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.799 4.821 -3.901 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.718 5.603 -3.499 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.637 5.838 -5.956 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.403 6.855 -5.176 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.933 5.324 -5.950 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.296 3.663 -4.927 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.592 3.150 -4.922 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.530 3.134 -3.410 1.00 0.00 H new ATOM 45 N GLU A 4 -6.132 6.817 -1.671 1.00 0.00 N ATOM 46 CA GLU A 4 -5.962 8.169 -1.082 1.00 0.00 C ATOM 47 C GLU A 4 -4.578 8.302 -0.448 1.00 0.00 C ATOM 48 O GLU A 4 -3.796 9.157 -0.809 1.00 0.00 O ATOM 49 CB GLU A 4 -7.041 8.393 -0.027 1.00 0.00 C ATOM 50 CG GLU A 4 -8.422 8.280 -0.684 1.00 0.00 C ATOM 51 CD GLU A 4 -8.736 9.569 -1.448 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.374 9.647 -2.611 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.333 10.454 -0.859 1.00 0.00 O ATOM 0 H GLU A 4 -6.834 6.228 -1.222 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.055 8.919 -1.868 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.944 7.657 0.771 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.922 9.376 0.429 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.444 7.428 -1.364 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.183 8.101 0.075 1.00 0.00 H new ATOM 60 N GLN A 5 -4.280 7.469 0.500 1.00 0.00 N ATOM 61 CA GLN A 5 -2.956 7.544 1.181 1.00 0.00 C ATOM 62 C GLN A 5 -1.818 7.597 0.156 1.00 0.00 C ATOM 63 O GLN A 5 -0.926 8.417 0.250 1.00 0.00 O ATOM 64 CB GLN A 5 -2.769 6.302 2.058 1.00 0.00 C ATOM 65 CG GLN A 5 -3.942 6.159 3.032 1.00 0.00 C ATOM 66 CD GLN A 5 -3.777 7.152 4.180 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.774 7.980 4.159 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -4.568 7.173 5.102 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.898 6.732 0.839 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.930 8.450 1.787 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.697 5.413 1.431 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.834 6.377 2.613 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.883 6.340 2.513 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.983 5.142 3.421 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.353 6.522 5.115 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.447 7.841 5.863 1.00 0.00 H new ATOM 77 N CYS A 6 -1.812 6.703 -0.794 1.00 0.00 N ATOM 78 CA CYS A 6 -0.704 6.669 -1.787 1.00 0.00 C ATOM 79 C CYS A 6 -0.896 7.699 -2.908 1.00 0.00 C ATOM 80 O CYS A 6 0.067 8.195 -3.458 1.00 0.00 O ATOM 81 CB CYS A 6 -0.653 5.271 -2.385 1.00 0.00 C ATOM 82 SG CYS A 6 -0.868 4.047 -1.069 1.00 0.00 S ATOM 0 H CYS A 6 -2.531 5.991 -0.925 1.00 0.00 H new ATOM 0 HA CYS A 6 0.227 6.919 -1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.435 5.156 -3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.300 5.114 -2.891 1.00 0.00 H new ATOM 87 N CYS A 7 -2.110 8.025 -3.271 1.00 0.00 N ATOM 88 CA CYS A 7 -2.311 9.024 -4.374 1.00 0.00 C ATOM 89 C CYS A 7 -2.446 10.423 -3.777 1.00 0.00 C ATOM 90 O CYS A 7 -1.655 11.303 -4.053 1.00 0.00 O ATOM 91 CB CYS A 7 -3.574 8.671 -5.169 1.00 0.00 C ATOM 92 SG CYS A 7 -3.569 9.517 -6.780 1.00 0.00 S ATOM 0 H CYS A 7 -2.965 7.650 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.452 9.001 -5.044 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.628 7.593 -5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.460 8.959 -4.603 1.00 0.00 H new ATOM 97 N THR A 8 -3.430 10.637 -2.952 1.00 0.00 N ATOM 98 CA THR A 8 -3.595 11.973 -2.335 1.00 0.00 C ATOM 99 C THR A 8 -2.302 12.343 -1.630 1.00 0.00 C ATOM 100 O THR A 8 -2.067 13.482 -1.277 1.00 0.00 O ATOM 101 CB THR A 8 -4.711 11.907 -1.296 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.825 11.215 -1.838 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.124 13.317 -0.917 1.00 0.00 C ATOM 0 H THR A 8 -4.126 9.942 -2.680 1.00 0.00 H new ATOM 0 HA THR A 8 -3.838 12.710 -3.100 1.00 0.00 H new ATOM 0 HB THR A 8 -4.356 11.379 -0.411 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.540 11.172 -1.169 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.921 13.276 -0.175 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.268 13.847 -0.500 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.480 13.842 -1.803 1.00 0.00 H new ATOM 111 N SER A 9 -1.481 11.369 -1.390 1.00 0.00 N ATOM 112 CA SER A 9 -0.217 11.622 -0.670 1.00 0.00 C ATOM 113 C SER A 9 0.775 10.502 -0.996 1.00 0.00 C ATOM 114 O SER A 9 0.763 9.958 -2.080 1.00 0.00 O ATOM 115 CB SER A 9 -0.539 11.629 0.819 1.00 0.00 C ATOM 116 OG SER A 9 -1.699 12.422 1.040 1.00 0.00 O ATOM 0 H SER A 9 -1.635 10.399 -1.666 1.00 0.00 H new ATOM 0 HA SER A 9 0.227 12.573 -0.963 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.706 10.612 1.172 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.303 12.029 1.384 1.00 0.00 H new ATOM 0 HG SER A 9 -1.743 13.132 0.366 1.00 0.00 H new ATOM 122 N ILE A 10 1.635 10.155 -0.069 1.00 0.00 N ATOM 123 CA ILE A 10 2.636 9.068 -0.317 1.00 0.00 C ATOM 124 C ILE A 10 2.474 7.986 0.751 1.00 0.00 C ATOM 125 O ILE A 10 2.295 8.272 1.918 1.00 0.00 O ATOM 126 CB ILE A 10 4.040 9.664 -0.246 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.165 10.769 -1.291 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.080 8.582 -0.537 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.413 11.599 -1.005 1.00 0.00 C ATOM 0 H ILE A 10 1.687 10.581 0.856 1.00 0.00 H new ATOM 0 HA ILE A 10 2.479 8.627 -1.301 1.00 0.00 H new ATOM 0 HB ILE A 10 4.210 10.069 0.752 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.224 10.335 -2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.280 11.405 -1.272 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.079 9.014 -0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.991 7.784 0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.913 8.175 -1.534 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.504 12.389 -1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.335 12.044 -0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.294 10.958 -1.047 1.00 0.00 H new ATOM 141 N CYS A 11 2.521 6.741 0.355 1.00 0.00 N ATOM 142 CA CYS A 11 2.353 5.625 1.338 1.00 0.00 C ATOM 143 C CYS A 11 3.715 5.068 1.747 1.00 0.00 C ATOM 144 O CYS A 11 4.732 5.379 1.159 1.00 0.00 O ATOM 145 CB CYS A 11 1.541 4.499 0.692 1.00 0.00 C ATOM 146 SG CYS A 11 -0.198 4.981 0.593 1.00 0.00 S ATOM 0 H CYS A 11 2.669 6.446 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 11 1.839 6.010 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.926 4.286 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.642 3.584 1.275 1.00 0.00 H new ATOM 151 N SER A 12 3.724 4.222 2.746 1.00 0.00 N ATOM 152 CA SER A 12 4.993 3.591 3.218 1.00 0.00 C ATOM 153 C SER A 12 4.870 2.080 3.027 1.00 0.00 C ATOM 154 O SER A 12 3.799 1.519 3.149 1.00 0.00 O ATOM 155 CB SER A 12 5.203 3.905 4.699 1.00 0.00 C ATOM 156 OG SER A 12 5.424 5.300 4.859 1.00 0.00 O ATOM 0 H SER A 12 2.892 3.938 3.262 1.00 0.00 H new ATOM 0 HA SER A 12 5.841 3.977 2.653 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.331 3.595 5.275 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.055 3.344 5.084 1.00 0.00 H new ATOM 0 HG SER A 12 5.557 5.503 5.808 1.00 0.00 H new ATOM 162 N LEU A 13 5.949 1.421 2.713 1.00 0.00 N ATOM 163 CA LEU A 13 5.902 -0.051 2.495 1.00 0.00 C ATOM 164 C LEU A 13 5.048 -0.720 3.579 1.00 0.00 C ATOM 165 O LEU A 13 4.384 -1.704 3.335 1.00 0.00 O ATOM 166 CB LEU A 13 7.346 -0.592 2.549 1.00 0.00 C ATOM 167 CG LEU A 13 7.554 -1.721 1.526 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.386 -1.186 0.087 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.964 -2.295 1.716 1.00 0.00 C ATOM 0 H LEU A 13 6.870 1.843 2.597 1.00 0.00 H new ATOM 0 HA LEU A 13 5.454 -0.271 1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.048 0.217 2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.562 -0.961 3.552 1.00 0.00 H new ATOM 0 HG LEU A 13 6.809 -2.501 1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.537 -1.999 -0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.382 -0.779 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.120 -0.402 -0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.130 -3.098 0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.702 -1.508 1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.064 -2.687 2.728 1.00 0.00 H new ATOM 181 N TYR A 14 5.056 -0.203 4.772 1.00 0.00 N ATOM 182 CA TYR A 14 4.238 -0.843 5.838 1.00 0.00 C ATOM 183 C TYR A 14 2.757 -0.721 5.461 1.00 0.00 C ATOM 184 O TYR A 14 1.970 -1.612 5.706 1.00 0.00 O ATOM 185 CB TYR A 14 4.543 -0.171 7.203 1.00 0.00 C ATOM 186 CG TYR A 14 3.354 0.621 7.710 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.383 2.012 7.692 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.232 -0.048 8.201 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.290 2.746 8.167 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.136 0.678 8.674 1.00 0.00 C ATOM 191 CZ TYR A 14 1.164 2.077 8.660 1.00 0.00 C ATOM 192 OH TYR A 14 0.083 2.794 9.129 1.00 0.00 O ATOM 0 H TYR A 14 5.584 0.622 5.055 1.00 0.00 H new ATOM 0 HA TYR A 14 4.485 -1.901 5.931 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.811 -0.934 7.934 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.404 0.489 7.100 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.252 2.527 7.310 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.211 -1.128 8.215 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.316 3.826 8.153 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.267 0.159 9.051 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.613 2.175 9.433 1.00 0.00 H new ATOM 202 N GLN A 15 2.376 0.375 4.868 1.00 0.00 N ATOM 203 CA GLN A 15 0.956 0.544 4.481 1.00 0.00 C ATOM 204 C GLN A 15 0.694 -0.296 3.237 1.00 0.00 C ATOM 205 O GLN A 15 -0.362 -0.859 3.065 1.00 0.00 O ATOM 206 CB GLN A 15 0.670 2.013 4.163 1.00 0.00 C ATOM 207 CG GLN A 15 1.158 2.899 5.305 1.00 0.00 C ATOM 208 CD GLN A 15 0.994 4.364 4.905 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.514 4.649 3.727 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.304 5.256 5.670 1.00 0.00 N flip ATOM 0 H GLN A 15 2.988 1.158 4.637 1.00 0.00 H new ATOM 0 HA GLN A 15 0.312 0.227 5.301 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.166 2.296 3.235 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.399 2.159 4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.590 2.691 6.212 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.203 2.684 5.527 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.679 5.030 6.591 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.189 6.230 5.391 1.00 0.00 H new ATOM 219 N LEU A 16 1.659 -0.374 2.365 1.00 0.00 N ATOM 220 CA LEU A 16 1.494 -1.165 1.121 1.00 0.00 C ATOM 221 C LEU A 16 1.476 -2.657 1.466 1.00 0.00 C ATOM 222 O LEU A 16 0.598 -3.389 1.056 1.00 0.00 O ATOM 223 CB LEU A 16 2.685 -0.843 0.199 1.00 0.00 C ATOM 224 CG LEU A 16 2.294 -0.921 -1.286 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.140 0.050 -1.604 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.523 -0.584 -2.156 1.00 0.00 C ATOM 0 H LEU A 16 2.565 0.083 2.465 1.00 0.00 H new ATOM 0 HA LEU A 16 0.558 -0.916 0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.060 0.155 0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.498 -1.541 0.398 1.00 0.00 H new ATOM 0 HG LEU A 16 1.954 -1.933 -1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.882 -0.025 -2.661 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.270 -0.208 -0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.450 1.070 -1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.249 -0.638 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.869 0.423 -1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.321 -1.298 -1.951 1.00 0.00 H new ATOM 238 N GLU A 17 2.437 -3.109 2.220 1.00 0.00 N ATOM 239 CA GLU A 17 2.466 -4.551 2.592 1.00 0.00 C ATOM 240 C GLU A 17 1.205 -4.869 3.388 1.00 0.00 C ATOM 241 O GLU A 17 0.766 -5.998 3.477 1.00 0.00 O ATOM 242 CB GLU A 17 3.690 -4.831 3.471 1.00 0.00 C ATOM 243 CG GLU A 17 4.974 -4.477 2.710 1.00 0.00 C ATOM 244 CD GLU A 17 6.106 -4.193 3.702 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.122 -4.864 3.620 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.937 -3.309 4.526 1.00 0.00 O ATOM 0 H GLU A 17 3.201 -2.546 2.594 1.00 0.00 H new ATOM 0 HA GLU A 17 2.517 -5.165 1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.629 -4.248 4.390 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.707 -5.882 3.761 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.254 -5.298 2.050 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.804 -3.605 2.079 1.00 0.00 H new ATOM 253 N ASN A 18 0.638 -3.862 3.979 1.00 0.00 N ATOM 254 CA ASN A 18 -0.590 -4.043 4.803 1.00 0.00 C ATOM 255 C ASN A 18 -1.773 -4.473 3.910 1.00 0.00 C ATOM 256 O ASN A 18 -2.634 -5.216 4.338 1.00 0.00 O ATOM 257 CB ASN A 18 -0.885 -2.699 5.510 1.00 0.00 C ATOM 258 CG ASN A 18 -0.573 -2.774 6.996 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.014 -1.765 7.565 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -0.865 -3.758 7.646 1.00 0.00 N flip ATOM 0 H ASN A 18 0.977 -2.902 3.927 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.444 -4.827 5.546 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.292 -1.907 5.052 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.933 -2.435 5.370 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.326 -4.548 7.195 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.649 -3.794 8.642 1.00 0.00 H new ATOM 267 N TYR A 19 -1.827 -4.026 2.677 1.00 0.00 N ATOM 268 CA TYR A 19 -2.963 -4.438 1.787 1.00 0.00 C ATOM 269 C TYR A 19 -2.619 -5.760 1.112 1.00 0.00 C ATOM 270 O TYR A 19 -3.421 -6.331 0.399 1.00 0.00 O ATOM 271 CB TYR A 19 -3.210 -3.369 0.720 1.00 0.00 C ATOM 272 CG TYR A 19 -3.649 -2.088 1.388 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.978 -1.922 1.799 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.720 -1.071 1.601 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.372 -0.733 2.429 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.111 0.119 2.229 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.437 0.286 2.646 1.00 0.00 C ATOM 278 OH TYR A 19 -4.823 1.457 3.265 1.00 0.00 O ATOM 0 H TYR A 19 -1.143 -3.401 2.251 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.865 -4.554 2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.301 -3.198 0.143 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.974 -3.708 0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.698 -2.709 1.631 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.697 -1.200 1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.396 -0.603 2.747 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.390 0.907 2.391 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.052 2.058 3.339 1.00 0.00 H new ATOM 288 N CYS A 20 -1.430 -6.259 1.335 1.00 0.00 N ATOM 289 CA CYS A 20 -1.027 -7.553 0.716 1.00 0.00 C ATOM 290 C CYS A 20 -1.192 -8.677 1.736 1.00 0.00 C ATOM 291 O CYS A 20 -0.987 -8.494 2.920 1.00 0.00 O ATOM 292 CB CYS A 20 0.430 -7.479 0.268 1.00 0.00 C ATOM 293 SG CYS A 20 1.017 -9.140 -0.136 1.00 0.00 S ATOM 0 H CYS A 20 -0.719 -5.822 1.922 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.659 -7.751 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.523 -6.827 -0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.044 -7.046 1.058 1.00 0.00 H new ATOM 298 N ASN A 21 -1.559 -9.839 1.281 1.00 0.00 N ATOM 299 CA ASN A 21 -1.739 -10.983 2.205 1.00 0.00 C ATOM 300 C ASN A 21 -0.414 -11.289 2.907 1.00 0.00 C ATOM 301 O ASN A 21 0.614 -10.885 2.389 1.00 0.00 O ATOM 302 CB ASN A 21 -2.185 -12.197 1.394 1.00 0.00 C ATOM 303 CG ASN A 21 -3.285 -11.782 0.416 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.658 -10.627 0.357 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.825 -12.682 -0.359 1.00 0.00 N ATOM 306 OXT ASN A 21 -0.451 -11.920 3.950 1.00 0.00 O ATOM 0 H ASN A 21 -1.743 -10.045 0.299 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.490 -10.742 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.338 -12.615 0.849 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.552 -12.978 2.060 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.560 -12.416 -1.014 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.512 -13.652 -0.310 1.00 0.00 H new ATOM 314 N PHE B 22 12.083 1.499 -0.195 1.00 0.00 N ATOM 315 CA PHE B 22 11.102 1.907 -1.241 1.00 0.00 C ATOM 316 C PHE B 22 11.133 3.432 -1.390 1.00 0.00 C ATOM 317 O PHE B 22 11.388 4.151 -0.444 1.00 0.00 O ATOM 318 CB PHE B 22 9.694 1.438 -0.822 1.00 0.00 C ATOM 319 CG PHE B 22 8.845 1.160 -2.045 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.018 2.160 -2.574 1.00 0.00 C ATOM 321 CD2 PHE B 22 8.887 -0.102 -2.648 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.235 1.896 -3.704 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.104 -0.366 -3.777 1.00 0.00 C ATOM 324 CZ PHE B 22 7.278 0.632 -4.305 1.00 0.00 C ATOM 0 HA PHE B 22 11.358 1.451 -2.197 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.770 0.538 -0.212 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.218 2.201 -0.206 1.00 0.00 H new ATOM 0 HD1 PHE B 22 7.985 3.135 -2.110 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.525 -0.873 -2.241 1.00 0.00 H new ATOM 0 HE1 PHE B 22 6.598 2.667 -4.112 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.137 -1.341 -4.241 1.00 0.00 H new ATOM 0 HZ PHE B 22 6.673 0.428 -5.176 1.00 0.00 H new ATOM 336 N VAL B 23 10.883 3.932 -2.568 1.00 0.00 N ATOM 337 CA VAL B 23 10.908 5.408 -2.763 1.00 0.00 C ATOM 338 C VAL B 23 9.624 6.029 -2.220 1.00 0.00 C ATOM 339 O VAL B 23 8.589 5.398 -2.168 1.00 0.00 O ATOM 340 CB VAL B 23 11.021 5.735 -4.253 1.00 0.00 C ATOM 341 CG1 VAL B 23 9.734 5.314 -4.972 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.224 7.243 -4.415 1.00 0.00 C ATOM 0 H VAL B 23 10.663 3.385 -3.401 1.00 0.00 H new ATOM 0 HA VAL B 23 11.767 5.814 -2.229 1.00 0.00 H new ATOM 0 HB VAL B 23 11.865 5.197 -4.685 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.817 5.548 -6.033 1.00 0.00 H new ATOM 0 HG12 VAL B 23 9.582 4.242 -4.848 1.00 0.00 H new ATOM 0 HG13 VAL B 23 8.887 5.852 -4.547 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.306 7.487 -5.474 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.374 7.773 -3.985 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.137 7.544 -3.901 1.00 0.00 H new ATOM 352 N ASN B 24 9.684 7.274 -1.831 1.00 0.00 N ATOM 353 CA ASN B 24 8.476 7.964 -1.304 1.00 0.00 C ATOM 354 C ASN B 24 7.884 8.829 -2.423 1.00 0.00 C ATOM 355 O ASN B 24 8.277 9.961 -2.625 1.00 0.00 O ATOM 356 CB ASN B 24 8.875 8.844 -0.106 1.00 0.00 C ATOM 357 CG ASN B 24 10.161 8.309 0.533 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.200 8.286 -0.095 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.133 7.877 1.764 1.00 0.00 N ATOM 0 H ASN B 24 10.528 7.846 -1.857 1.00 0.00 H new ATOM 0 HA ASN B 24 7.735 7.237 -0.973 1.00 0.00 H new ATOM 0 HB2 ASN B 24 9.023 9.873 -0.434 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.071 8.856 0.630 1.00 0.00 H new ATOM 0 HD21 ASN B 24 10.984 7.520 2.199 1.00 0.00 H new ATOM 0 HD22 ASN B 24 9.260 7.896 2.292 1.00 0.00 H new ATOM 366 N GLN B 25 6.952 8.295 -3.159 1.00 0.00 N ATOM 367 CA GLN B 25 6.330 9.066 -4.281 1.00 0.00 C ATOM 368 C GLN B 25 4.820 8.834 -4.295 1.00 0.00 C ATOM 369 O GLN B 25 4.343 7.766 -3.970 1.00 0.00 O ATOM 370 CB GLN B 25 6.934 8.590 -5.607 1.00 0.00 C ATOM 371 CG GLN B 25 6.451 9.477 -6.760 1.00 0.00 C ATOM 372 CD GLN B 25 6.706 8.763 -8.076 1.00 0.00 C ATOM 373 OE1 GLN B 25 5.954 8.903 -9.020 1.00 0.00 O ATOM 374 NE2 GLN B 25 7.748 7.996 -8.174 1.00 0.00 N ATOM 0 H GLN B 25 6.588 7.350 -3.034 1.00 0.00 H new ATOM 0 HA GLN B 25 6.525 10.130 -4.145 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.022 8.617 -5.549 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.650 7.554 -5.793 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.388 9.693 -6.649 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.974 10.433 -6.743 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.375 7.883 -7.377 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.940 7.506 -9.048 1.00 0.00 H new ATOM 383 N HIS B 26 4.063 9.831 -4.675 1.00 0.00 N ATOM 384 CA HIS B 26 2.589 9.668 -4.718 1.00 0.00 C ATOM 385 C HIS B 26 2.231 8.741 -5.881 1.00 0.00 C ATOM 386 O HIS B 26 2.360 9.101 -7.034 1.00 0.00 O ATOM 387 CB HIS B 26 1.929 11.032 -4.948 1.00 0.00 C ATOM 388 CG HIS B 26 2.419 12.032 -3.933 1.00 0.00 C ATOM 389 ND1 HIS B 26 1.561 12.650 -3.033 1.00 0.00 N ATOM 390 CD2 HIS B 26 3.666 12.549 -3.675 1.00 0.00 C ATOM 391 CE1 HIS B 26 2.296 13.494 -2.283 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.581 13.469 -2.637 1.00 0.00 N ATOM 0 H HIS B 26 4.407 10.749 -4.956 1.00 0.00 H new ATOM 0 HA HIS B 26 2.238 9.247 -3.776 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.153 11.386 -5.954 1.00 0.00 H new ATOM 0 HB3 HIS B 26 0.846 10.935 -4.878 1.00 0.00 H new ATOM 0 HD2 HIS B 26 4.572 12.282 -4.198 1.00 0.00 H new ATOM 0 HE1 HIS B 26 1.895 14.113 -1.494 1.00 0.00 H new ATOM 0 HE2 HIS B 26 4.343 14.012 -2.231 1.00 0.00 H new ATOM 401 N LEU B 27 1.790 7.547 -5.592 1.00 0.00 N ATOM 402 CA LEU B 27 1.434 6.594 -6.677 1.00 0.00 C ATOM 403 C LEU B 27 -0.054 6.722 -7.008 1.00 0.00 C ATOM 404 O LEU B 27 -0.867 7.037 -6.163 1.00 0.00 O ATOM 405 CB LEU B 27 1.711 5.164 -6.214 1.00 0.00 C ATOM 406 CG LEU B 27 3.097 5.065 -5.553 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.178 3.783 -4.728 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.176 5.033 -6.633 1.00 0.00 C ATOM 0 H LEU B 27 1.661 7.190 -4.645 1.00 0.00 H new ATOM 0 HA LEU B 27 2.031 6.822 -7.560 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.943 4.850 -5.508 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.659 4.485 -7.065 1.00 0.00 H new ATOM 0 HG LEU B 27 3.250 5.929 -4.906 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.160 3.713 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.408 3.798 -3.956 1.00 0.00 H new ATOM 0 HD13 LEU B 27 3.024 2.922 -5.378 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.158 4.963 -6.165 1.00 0.00 H new ATOM 0 HD22 LEU B 27 4.019 4.169 -7.278 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.122 5.945 -7.228 1.00 0.00 H new ATOM 420 N CYS B 28 -0.405 6.455 -8.231 1.00 0.00 N ATOM 421 CA CYS B 28 -1.829 6.534 -8.652 1.00 0.00 C ATOM 422 C CYS B 28 -2.014 5.641 -9.879 1.00 0.00 C ATOM 423 O CYS B 28 -1.089 4.988 -10.318 1.00 0.00 O ATOM 424 CB CYS B 28 -2.184 7.977 -9.015 1.00 0.00 C ATOM 425 SG CYS B 28 -1.785 9.075 -7.632 1.00 0.00 S ATOM 0 H CYS B 28 0.244 6.181 -8.969 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.478 6.206 -7.840 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.634 8.283 -9.905 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.245 8.051 -9.255 1.00 0.00 H new ATOM 430 N GLY B 29 -3.189 5.599 -10.441 1.00 0.00 N ATOM 431 CA GLY B 29 -3.395 4.736 -11.640 1.00 0.00 C ATOM 432 C GLY B 29 -2.868 3.332 -11.351 1.00 0.00 C ATOM 433 O GLY B 29 -3.001 2.821 -10.258 1.00 0.00 O ATOM 0 H GLY B 29 -4.009 6.118 -10.127 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.454 4.694 -11.894 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.878 5.161 -12.500 1.00 0.00 H new ATOM 437 N SER B 30 -2.273 2.705 -12.324 1.00 0.00 N ATOM 438 CA SER B 30 -1.738 1.330 -12.105 1.00 0.00 C ATOM 439 C SER B 30 -0.405 1.401 -11.353 1.00 0.00 C ATOM 440 O SER B 30 0.038 0.430 -10.773 1.00 0.00 O ATOM 441 CB SER B 30 -1.535 0.635 -13.452 1.00 0.00 C ATOM 442 OG SER B 30 -2.615 0.962 -14.316 1.00 0.00 O ATOM 0 H SER B 30 -2.133 3.082 -13.261 1.00 0.00 H new ATOM 0 HA SER B 30 -2.452 0.761 -11.510 1.00 0.00 H new ATOM 0 HB2 SER B 30 -0.590 0.948 -13.897 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.480 -0.445 -13.313 1.00 0.00 H new ATOM 0 HG SER B 30 -2.487 0.520 -15.181 1.00 0.00 H new ATOM 448 N ASP B 31 0.239 2.540 -11.348 1.00 0.00 N ATOM 449 CA ASP B 31 1.540 2.656 -10.617 1.00 0.00 C ATOM 450 C ASP B 31 1.363 2.073 -9.217 1.00 0.00 C ATOM 451 O ASP B 31 2.022 1.130 -8.828 1.00 0.00 O ATOM 452 CB ASP B 31 1.938 4.130 -10.504 1.00 0.00 C ATOM 453 CG ASP B 31 1.857 4.787 -11.883 1.00 0.00 C ATOM 454 OD1 ASP B 31 2.605 4.380 -12.756 1.00 0.00 O ATOM 455 OD2 ASP B 31 1.046 5.685 -12.042 1.00 0.00 O ATOM 0 H ASP B 31 -0.076 3.391 -11.815 1.00 0.00 H new ATOM 0 HA ASP B 31 2.318 2.116 -11.156 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.278 4.644 -9.805 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.950 4.215 -10.108 1.00 0.00 H new ATOM 460 N LEU B 32 0.453 2.625 -8.470 1.00 0.00 N ATOM 461 CA LEU B 32 0.180 2.116 -7.100 1.00 0.00 C ATOM 462 C LEU B 32 0.019 0.596 -7.162 1.00 0.00 C ATOM 463 O LEU B 32 0.722 -0.141 -6.500 1.00 0.00 O ATOM 464 CB LEU B 32 -1.118 2.767 -6.618 1.00 0.00 C ATOM 465 CG LEU B 32 -1.608 2.132 -5.319 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.529 2.240 -4.238 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.859 2.879 -4.870 1.00 0.00 C ATOM 0 H LEU B 32 -0.122 3.418 -8.754 1.00 0.00 H new ATOM 0 HA LEU B 32 0.994 2.355 -6.416 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -0.957 3.834 -6.466 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -1.885 2.667 -7.386 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.830 1.077 -5.481 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.890 1.784 -3.316 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.372 1.723 -4.570 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.299 3.290 -4.057 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.229 2.443 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.617 3.929 -4.707 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.626 2.799 -5.640 1.00 0.00 H new ATOM 479 N VAL B 33 -0.897 0.124 -7.964 1.00 0.00 N ATOM 480 CA VAL B 33 -1.100 -1.346 -8.080 1.00 0.00 C ATOM 481 C VAL B 33 0.237 -2.020 -8.324 1.00 0.00 C ATOM 482 O VAL B 33 0.661 -2.880 -7.578 1.00 0.00 O ATOM 483 CB VAL B 33 -2.005 -1.656 -9.277 1.00 0.00 C ATOM 484 CG1 VAL B 33 -1.883 -3.145 -9.654 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.448 -1.332 -8.911 1.00 0.00 C ATOM 0 H VAL B 33 -1.513 0.694 -8.543 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.555 -1.710 -7.159 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.700 -1.050 -10.130 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.529 -3.359 -10.506 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -0.849 -3.370 -9.917 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.184 -3.761 -8.807 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.096 -1.551 -9.759 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -3.751 -1.937 -8.057 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.530 -0.276 -8.655 1.00 0.00 H new ATOM 495 N GLU B 34 0.878 -1.650 -9.399 1.00 0.00 N ATOM 496 CA GLU B 34 2.170 -2.265 -9.760 1.00 0.00 C ATOM 497 C GLU B 34 3.014 -2.428 -8.498 1.00 0.00 C ATOM 498 O GLU B 34 3.628 -3.450 -8.277 1.00 0.00 O ATOM 499 CB GLU B 34 2.878 -1.358 -10.771 1.00 0.00 C ATOM 500 CG GLU B 34 2.462 -1.725 -12.202 1.00 0.00 C ATOM 501 CD GLU B 34 3.253 -0.874 -13.199 1.00 0.00 C ATOM 502 OE1 GLU B 34 4.202 -1.391 -13.766 1.00 0.00 O ATOM 503 OE2 GLU B 34 2.894 0.278 -13.381 1.00 0.00 O ATOM 0 H GLU B 34 0.549 -0.935 -10.048 1.00 0.00 H new ATOM 0 HA GLU B 34 2.018 -3.247 -10.208 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.631 -0.316 -10.570 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.958 -1.456 -10.663 1.00 0.00 H new ATOM 0 HG2 GLU B 34 2.646 -2.784 -12.385 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.393 -1.560 -12.335 1.00 0.00 H new ATOM 510 N ALA B 35 3.016 -1.436 -7.653 1.00 0.00 N ATOM 511 CA ALA B 35 3.788 -1.554 -6.395 1.00 0.00 C ATOM 512 C ALA B 35 3.296 -2.790 -5.654 1.00 0.00 C ATOM 513 O ALA B 35 4.037 -3.717 -5.432 1.00 0.00 O ATOM 514 CB ALA B 35 3.573 -0.298 -5.549 1.00 0.00 C ATOM 0 H ALA B 35 2.518 -0.555 -7.781 1.00 0.00 H new ATOM 0 HA ALA B 35 4.854 -1.651 -6.601 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.140 -0.382 -4.622 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.912 0.577 -6.104 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.513 -0.192 -5.317 1.00 0.00 H new ATOM 520 N LEU B 36 2.042 -2.839 -5.298 1.00 0.00 N ATOM 521 CA LEU B 36 1.529 -4.054 -4.607 1.00 0.00 C ATOM 522 C LEU B 36 1.928 -5.269 -5.430 1.00 0.00 C ATOM 523 O LEU B 36 2.477 -6.227 -4.927 1.00 0.00 O ATOM 524 CB LEU B 36 0.005 -3.998 -4.517 1.00 0.00 C ATOM 525 CG LEU B 36 -0.429 -2.886 -3.550 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.855 -2.458 -3.879 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.397 -3.403 -2.111 1.00 0.00 C ATOM 0 H LEU B 36 1.357 -2.099 -5.454 1.00 0.00 H new ATOM 0 HA LEU B 36 1.944 -4.111 -3.601 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.418 -3.817 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.382 -4.958 -4.176 1.00 0.00 H new ATOM 0 HG LEU B 36 0.253 -2.042 -3.653 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.165 -1.669 -3.194 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -1.896 -2.087 -4.903 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.524 -3.312 -3.776 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.706 -2.608 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.077 -4.249 -2.013 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.615 -3.721 -1.861 1.00 0.00 H new ATOM 539 N TYR B 37 1.680 -5.221 -6.709 1.00 0.00 N ATOM 540 CA TYR B 37 2.073 -6.355 -7.578 1.00 0.00 C ATOM 541 C TYR B 37 3.557 -6.627 -7.335 1.00 0.00 C ATOM 542 O TYR B 37 4.044 -7.725 -7.504 1.00 0.00 O ATOM 543 CB TYR B 37 1.836 -5.970 -9.040 1.00 0.00 C ATOM 544 CG TYR B 37 1.902 -7.205 -9.905 1.00 0.00 C ATOM 545 CD1 TYR B 37 0.737 -7.928 -10.183 1.00 0.00 C ATOM 546 CD2 TYR B 37 3.131 -7.628 -10.427 1.00 0.00 C ATOM 547 CE1 TYR B 37 0.799 -9.075 -10.984 1.00 0.00 C ATOM 548 CE2 TYR B 37 3.194 -8.774 -11.228 1.00 0.00 C ATOM 549 CZ TYR B 37 2.028 -9.498 -11.507 1.00 0.00 C ATOM 550 OH TYR B 37 2.089 -10.628 -12.296 1.00 0.00 O ATOM 0 H TYR B 37 1.222 -4.444 -7.186 1.00 0.00 H new ATOM 0 HA TYR B 37 1.487 -7.247 -7.355 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.863 -5.490 -9.147 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.585 -5.247 -9.362 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.210 -7.602 -9.780 1.00 0.00 H new ATOM 0 HD2 TYR B 37 4.030 -7.070 -10.211 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.100 -9.633 -11.199 1.00 0.00 H new ATOM 0 HE2 TYR B 37 4.142 -9.100 -11.631 1.00 0.00 H new ATOM 0 HH TYR B 37 3.015 -10.781 -12.577 1.00 0.00 H new ATOM 560 N LEU B 38 4.267 -5.613 -6.917 1.00 0.00 N ATOM 561 CA LEU B 38 5.714 -5.754 -6.621 1.00 0.00 C ATOM 562 C LEU B 38 5.867 -6.262 -5.178 1.00 0.00 C ATOM 563 O LEU B 38 6.361 -7.344 -4.931 1.00 0.00 O ATOM 564 CB LEU B 38 6.352 -4.361 -6.777 1.00 0.00 C ATOM 565 CG LEU B 38 7.807 -4.454 -7.241 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.872 -4.776 -8.738 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.473 -3.100 -6.994 1.00 0.00 C ATOM 0 H LEU B 38 3.893 -4.676 -6.767 1.00 0.00 H new ATOM 0 HA LEU B 38 6.201 -6.460 -7.294 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.778 -3.776 -7.495 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.307 -3.831 -5.825 1.00 0.00 H new ATOM 0 HG LEU B 38 8.316 -5.246 -6.691 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.914 -4.839 -9.052 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.378 -5.729 -8.927 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.370 -3.989 -9.301 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.513 -3.142 -7.317 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.948 -2.328 -7.557 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.433 -2.863 -5.931 1.00 0.00 H new ATOM 579 N VAL B 39 5.424 -5.477 -4.233 1.00 0.00 N ATOM 580 CA VAL B 39 5.504 -5.870 -2.798 1.00 0.00 C ATOM 581 C VAL B 39 4.855 -7.239 -2.605 1.00 0.00 C ATOM 582 O VAL B 39 5.457 -8.165 -2.100 1.00 0.00 O ATOM 583 CB VAL B 39 4.735 -4.830 -1.968 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.895 -5.100 -0.475 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.272 -3.440 -2.269 1.00 0.00 C ATOM 0 H VAL B 39 5.002 -4.563 -4.399 1.00 0.00 H new ATOM 0 HA VAL B 39 6.546 -5.917 -2.482 1.00 0.00 H new ATOM 0 HB VAL B 39 3.680 -4.897 -2.233 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.342 -4.351 0.092 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.507 -6.091 -0.241 1.00 0.00 H new ATOM 0 HG13 VAL B 39 5.951 -5.051 -0.207 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.726 -2.703 -1.680 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.331 -3.396 -2.014 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.145 -3.223 -3.330 1.00 0.00 H new ATOM 595 N CYS B 40 3.618 -7.353 -2.983 1.00 0.00 N ATOM 596 CA CYS B 40 2.887 -8.636 -2.809 1.00 0.00 C ATOM 597 C CYS B 40 3.429 -9.701 -3.772 1.00 0.00 C ATOM 598 O CYS B 40 3.399 -10.879 -3.483 1.00 0.00 O ATOM 599 CB CYS B 40 1.394 -8.374 -3.066 1.00 0.00 C ATOM 600 SG CYS B 40 0.369 -9.448 -2.026 1.00 0.00 S ATOM 0 H CYS B 40 3.074 -6.604 -3.411 1.00 0.00 H new ATOM 0 HA CYS B 40 3.027 -9.013 -1.796 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.162 -7.329 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS B 40 1.164 -8.550 -4.117 1.00 0.00 H new ATOM 605 N GLY B 41 3.928 -9.311 -4.908 1.00 0.00 N ATOM 606 CA GLY B 41 4.463 -10.329 -5.857 1.00 0.00 C ATOM 607 C GLY B 41 3.429 -11.444 -6.052 1.00 0.00 C ATOM 608 O GLY B 41 2.299 -11.197 -6.421 1.00 0.00 O ATOM 0 H GLY B 41 3.990 -8.342 -5.221 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.694 -9.862 -6.814 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.394 -10.746 -5.472 1.00 0.00 H new ATOM 612 N GLU B 42 3.813 -12.671 -5.814 1.00 0.00 N ATOM 613 CA GLU B 42 2.859 -13.806 -5.993 1.00 0.00 C ATOM 614 C GLU B 42 1.981 -13.978 -4.749 1.00 0.00 C ATOM 615 O GLU B 42 1.046 -14.754 -4.746 1.00 0.00 O ATOM 616 CB GLU B 42 3.645 -15.093 -6.235 1.00 0.00 C ATOM 617 CG GLU B 42 4.694 -14.856 -7.323 1.00 0.00 C ATOM 618 CD GLU B 42 5.396 -16.174 -7.653 1.00 0.00 C ATOM 619 OE1 GLU B 42 6.250 -16.165 -8.524 1.00 0.00 O ATOM 620 OE2 GLU B 42 5.067 -17.170 -7.031 1.00 0.00 O ATOM 0 H GLU B 42 4.747 -12.937 -5.503 1.00 0.00 H new ATOM 0 HA GLU B 42 2.218 -13.591 -6.848 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.129 -15.414 -5.313 1.00 0.00 H new ATOM 0 HB3 GLU B 42 2.969 -15.893 -6.536 1.00 0.00 H new ATOM 0 HG2 GLU B 42 4.220 -14.451 -8.217 1.00 0.00 H new ATOM 0 HG3 GLU B 42 5.422 -14.119 -6.986 1.00 0.00 H new ATOM 627 N ARG B 43 2.270 -13.274 -3.690 1.00 0.00 N ATOM 628 CA ARG B 43 1.442 -13.423 -2.457 1.00 0.00 C ATOM 629 C ARG B 43 -0.014 -13.074 -2.768 1.00 0.00 C ATOM 630 O ARG B 43 -0.933 -13.634 -2.204 1.00 0.00 O ATOM 631 CB ARG B 43 1.961 -12.489 -1.361 1.00 0.00 C ATOM 632 CG ARG B 43 3.361 -12.913 -0.924 1.00 0.00 C ATOM 633 CD ARG B 43 3.893 -11.914 0.111 1.00 0.00 C ATOM 634 NE ARG B 43 5.371 -12.061 0.219 1.00 0.00 N ATOM 635 CZ ARG B 43 6.009 -11.529 1.226 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.303 -11.670 1.328 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.353 -10.855 2.130 1.00 0.00 N ATOM 0 H ARG B 43 3.038 -12.606 -3.623 1.00 0.00 H new ATOM 0 HA ARG B 43 1.506 -14.455 -2.112 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.982 -11.463 -1.728 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.284 -12.508 -0.507 1.00 0.00 H new ATOM 0 HG2 ARG B 43 3.333 -13.916 -0.498 1.00 0.00 H new ATOM 0 HG3 ARG B 43 4.027 -12.951 -1.786 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.637 -10.896 -0.184 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.426 -12.092 1.080 1.00 0.00 H new ATOM 0 HE ARG B 43 5.885 -12.578 -0.494 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.816 -12.196 0.621 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.801 -11.254 2.115 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.342 -10.744 2.050 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.851 -10.439 2.917 1.00 0.00 H new ATOM 651 N GLY B 44 -0.228 -12.153 -3.663 1.00 0.00 N ATOM 652 CA GLY B 44 -1.625 -11.754 -4.023 1.00 0.00 C ATOM 653 C GLY B 44 -2.096 -10.632 -3.094 1.00 0.00 C ATOM 654 O GLY B 44 -2.055 -10.760 -1.885 1.00 0.00 O ATOM 0 H GLY B 44 0.506 -11.654 -4.166 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.663 -11.421 -5.060 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.292 -12.612 -3.940 1.00 0.00 H new ATOM 658 N TYR B 45 -2.542 -9.528 -3.651 1.00 0.00 N ATOM 659 CA TYR B 45 -3.020 -8.380 -2.817 1.00 0.00 C ATOM 660 C TYR B 45 -4.481 -8.094 -3.142 1.00 0.00 C ATOM 661 O TYR B 45 -5.072 -8.728 -3.994 1.00 0.00 O ATOM 662 CB TYR B 45 -2.185 -7.132 -3.127 1.00 0.00 C ATOM 663 CG TYR B 45 -2.284 -6.817 -4.596 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.100 -5.773 -5.045 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.550 -7.572 -5.508 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.178 -5.488 -6.410 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.626 -7.290 -6.876 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.442 -6.247 -7.328 1.00 0.00 C ATOM 669 OH TYR B 45 -2.519 -5.970 -8.677 1.00 0.00 O ATOM 0 H TYR B 45 -2.595 -9.374 -4.658 1.00 0.00 H new ATOM 0 HA TYR B 45 -2.917 -8.635 -1.762 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.541 -6.287 -2.538 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.144 -7.299 -2.849 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.669 -5.188 -4.337 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -0.921 -8.377 -5.158 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -3.807 -4.682 -6.758 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.056 -7.876 -7.582 1.00 0.00 H new ATOM 0 HH TYR B 45 -1.945 -6.591 -9.172 1.00 0.00 H new ATOM 679 N PHE B 46 -5.067 -7.143 -2.460 1.00 0.00 N ATOM 680 CA PHE B 46 -6.500 -6.795 -2.706 1.00 0.00 C ATOM 681 C PHE B 46 -6.606 -5.303 -3.017 1.00 0.00 C ATOM 682 O PHE B 46 -6.327 -4.460 -2.188 1.00 0.00 O ATOM 683 CB PHE B 46 -7.313 -7.144 -1.457 1.00 0.00 C ATOM 684 CG PHE B 46 -8.653 -6.456 -1.468 1.00 0.00 C ATOM 685 CD1 PHE B 46 -8.767 -5.191 -0.907 1.00 0.00 C ATOM 686 CD2 PHE B 46 -9.771 -7.082 -2.031 1.00 0.00 C ATOM 687 CE1 PHE B 46 -10.002 -4.533 -0.900 1.00 0.00 C ATOM 688 CE2 PHE B 46 -11.010 -6.429 -2.028 1.00 0.00 C ATOM 689 CZ PHE B 46 -11.126 -5.153 -1.462 1.00 0.00 C ATOM 0 H PHE B 46 -4.610 -6.588 -1.737 1.00 0.00 H new ATOM 0 HA PHE B 46 -6.891 -7.358 -3.554 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.456 -8.223 -1.403 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -6.758 -6.851 -0.566 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -7.900 -4.714 -0.475 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -9.679 -8.066 -2.467 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -10.089 -3.549 -0.462 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -11.875 -6.909 -2.462 1.00 0.00 H new ATOM 0 HZ PHE B 46 -12.080 -4.648 -1.459 1.00 0.00 H new ATOM 699 N TYR B 47 -7.013 -4.984 -4.214 1.00 0.00 N ATOM 700 CA TYR B 47 -7.159 -3.551 -4.619 1.00 0.00 C ATOM 701 C TYR B 47 -8.540 -3.349 -5.251 1.00 0.00 C ATOM 702 O TYR B 47 -8.785 -3.764 -6.366 1.00 0.00 O ATOM 703 CB TYR B 47 -6.083 -3.210 -5.648 1.00 0.00 C ATOM 704 CG TYR B 47 -6.174 -1.747 -5.992 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.505 -0.806 -5.204 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.933 -1.329 -7.093 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.592 0.551 -5.515 1.00 0.00 C ATOM 708 CE2 TYR B 47 -7.019 0.032 -7.405 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.349 0.974 -6.615 1.00 0.00 C ATOM 710 OH TYR B 47 -6.433 2.317 -6.920 1.00 0.00 O ATOM 0 H TYR B 47 -7.254 -5.660 -4.939 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.053 -2.906 -3.747 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.095 -3.442 -5.250 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.215 -3.816 -6.545 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.921 -1.129 -4.355 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.451 -2.057 -7.700 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.074 1.277 -4.906 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.602 0.356 -8.255 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.996 2.438 -7.713 1.00 0.00 H new