USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 330 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 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.7 K(o=0.7,f=-3.6!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00118 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.116 K(o=-0.12,f=-1.1) USER MOD Single : A 19 TYR OH : rot -160:sc= 0.238 USER MOD Single : A 21 ASN : amide:sc= -0.0701 X(o=-0.07,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.145 K(o=-0.15,f=-1.5) USER MOD Single : B 4 GLN : amide:sc= 0.0913 X(o=0.091,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.44 K(o=0.44,f=-2.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.526 -0.584 -4.271 1.00 25.00 N ATOM 10 CA ILE A 2 0.875 -0.283 -5.542 1.00 25.00 C ATOM 11 C ILE A 2 -0.127 -1.374 -5.965 1.00 25.00 C ATOM 12 O ILE A 2 -1.103 -1.116 -6.631 1.00 25.00 O ATOM 13 CB ILE A 2 1.936 0.002 -6.658 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.377 0.961 -7.731 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.475 -1.329 -7.279 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.349 2.466 -7.302 1.00 25.00 C ATOM 0 HA ILE A 2 0.289 0.625 -5.398 1.00 25.00 H new ATOM 0 HB ILE A 2 2.785 0.505 -6.195 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.978 0.865 -8.635 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.364 0.650 -7.987 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.210 -1.099 -8.051 1.00 25.00 H new ATOM 0 HG22 ILE A 2 2.943 -1.931 -6.500 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.648 -1.886 -7.720 1.00 25.00 H new ATOM 0 HD11 ILE A 2 0.942 3.068 -8.114 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.723 2.580 -6.417 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.362 2.799 -7.076 1.00 25.00 H new ATOM 28 N VAL A 3 0.019 -2.566 -5.410 1.00 25.00 N ATOM 29 CA VAL A 3 -0.867 -3.666 -5.780 1.00 25.00 C ATOM 30 C VAL A 3 -2.314 -3.393 -5.463 1.00 25.00 C ATOM 31 O VAL A 3 -3.236 -3.621 -6.266 1.00 25.00 O ATOM 32 CB VAL A 3 -0.452 -4.991 -5.057 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.466 -6.147 -5.389 1.00 25.00 C ATOM 34 CG2 VAL A 3 0.967 -5.419 -5.436 1.00 25.00 C ATOM 0 H VAL A 3 0.728 -2.798 -4.714 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.763 -3.769 -6.860 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.473 -4.795 -3.985 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.159 -7.059 -4.877 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -2.464 -5.862 -5.056 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.479 -6.322 -6.465 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.220 -6.342 -4.915 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.022 -5.583 -6.512 1.00 25.00 H new ATOM 0 HG23 VAL A 3 1.671 -4.637 -5.151 1.00 25.00 H new ATOM 44 N GLU A 4 -2.560 -2.961 -4.233 1.00 25.00 N ATOM 45 CA GLU A 4 -3.953 -2.745 -3.781 1.00 25.00 C ATOM 46 C GLU A 4 -4.508 -1.552 -4.495 1.00 25.00 C ATOM 47 O GLU A 4 -5.679 -1.557 -4.848 1.00 25.00 O ATOM 48 CB GLU A 4 -4.055 -2.671 -2.258 1.00 25.00 C ATOM 49 CG GLU A 4 -3.278 -1.548 -1.621 1.00 25.00 C ATOM 50 CD GLU A 4 -3.309 -1.599 -0.087 1.00 25.00 C ATOM 51 OE1 GLU A 4 -4.026 -2.278 0.531 1.00 25.00 O ATOM 52 OE2 GLU A 4 -2.410 -0.796 0.488 1.00 25.00 O ATOM 0 H GLU A 4 -1.843 -2.754 -3.537 1.00 25.00 H new ATOM 0 HA GLU A 4 -4.571 -3.603 -4.044 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -5.105 -2.567 -1.984 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.708 -3.616 -1.839 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.243 -1.590 -1.961 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.685 -0.594 -1.957 1.00 25.00 H new ATOM 60 N GLN A 5 -3.629 -0.587 -4.771 1.00 25.00 N ATOM 61 CA GLN A 5 -4.047 0.595 -5.484 1.00 25.00 C ATOM 62 C GLN A 5 -4.540 0.249 -6.907 1.00 25.00 C ATOM 63 O GLN A 5 -5.601 0.728 -7.334 1.00 25.00 O ATOM 64 CB GLN A 5 -2.899 1.618 -5.514 1.00 25.00 C ATOM 65 CG GLN A 5 -2.469 2.180 -4.128 1.00 25.00 C ATOM 66 CD GLN A 5 -1.353 3.199 -4.245 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.454 4.164 -5.032 1.00 25.00 O ATOM 68 NE2 GLN A 5 -0.297 3.013 -3.499 1.00 25.00 N ATOM 0 H GLN A 5 -2.643 -0.609 -4.512 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.892 1.041 -4.959 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.032 1.152 -5.983 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.195 2.453 -6.149 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.329 2.640 -3.642 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.143 1.359 -3.490 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -0.253 2.212 -2.869 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.483 3.668 -3.547 1.00 25.00 H new ATOM 77 N CYS A 6 -3.802 -0.577 -7.626 1.00 25.00 N ATOM 78 CA CYS A 6 -4.214 -0.982 -8.975 1.00 25.00 C ATOM 79 C CYS A 6 -5.360 -1.988 -8.934 1.00 25.00 C ATOM 80 O CYS A 6 -5.980 -2.272 -9.945 1.00 25.00 O ATOM 81 CB CYS A 6 -3.059 -1.540 -9.775 1.00 25.00 C ATOM 82 SG CYS A 6 -1.689 -0.366 -9.964 1.00 25.00 S ATOM 0 H CYS A 6 -2.921 -0.982 -7.310 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.566 -0.080 -9.475 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -2.691 -2.443 -9.288 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.417 -1.833 -10.762 1.00 25.00 H new ATOM 87 N CYS A 7 -5.642 -2.543 -7.737 1.00 25.00 N ATOM 88 CA CYS A 7 -6.794 -3.395 -7.621 1.00 25.00 C ATOM 89 C CYS A 7 -8.083 -2.570 -7.276 1.00 25.00 C ATOM 90 O CYS A 7 -9.143 -2.834 -7.894 1.00 25.00 O ATOM 91 CB CYS A 7 -6.533 -4.513 -6.625 1.00 25.00 C ATOM 92 SG CYS A 7 -7.669 -5.924 -6.875 1.00 25.00 S ATOM 0 H CYS A 7 -5.100 -2.412 -6.883 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.978 -3.861 -8.589 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.502 -4.854 -6.723 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -6.647 -4.130 -5.611 1.00 25.00 H new ATOM 97 N THR A 8 -8.007 -1.616 -6.400 1.00 25.00 N ATOM 98 CA THR A 8 -9.185 -0.857 -5.978 1.00 25.00 C ATOM 99 C THR A 8 -9.564 0.253 -7.008 1.00 25.00 C ATOM 100 O THR A 8 -10.693 0.685 -7.119 1.00 25.00 O ATOM 101 CB THR A 8 -9.041 -0.267 -4.557 1.00 25.00 C ATOM 102 OG1 THR A 8 -10.312 0.206 -4.132 1.00 25.00 O ATOM 103 CG2 THR A 8 -8.035 0.843 -4.507 1.00 25.00 C ATOM 0 H THR A 8 -7.139 -1.328 -5.948 1.00 25.00 H new ATOM 0 HA THR A 8 -10.004 -1.575 -5.942 1.00 25.00 H new ATOM 0 HB THR A 8 -8.682 -1.052 -3.891 1.00 25.00 H new ATOM 0 HG1 THR A 8 -10.236 0.582 -3.230 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.967 1.227 -3.489 1.00 25.00 H new ATOM 0 HG22 THR A 8 -7.061 0.465 -4.818 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.344 1.645 -5.178 1.00 25.00 H new ATOM 111 N SER A 9 -8.571 0.683 -7.783 1.00 25.00 N ATOM 112 CA SER A 9 -8.755 1.659 -8.855 1.00 25.00 C ATOM 113 C SER A 9 -8.018 1.087 -9.991 1.00 25.00 C ATOM 114 O SER A 9 -7.541 -0.037 -9.919 1.00 25.00 O ATOM 115 CB SER A 9 -8.197 2.989 -8.452 1.00 25.00 C ATOM 116 OG SER A 9 -8.660 4.059 -9.258 1.00 25.00 O ATOM 0 H SER A 9 -7.608 0.361 -7.684 1.00 25.00 H new ATOM 0 HA SER A 9 -9.803 1.836 -9.096 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.460 3.186 -7.413 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.109 2.949 -8.503 1.00 25.00 H new ATOM 0 HG SER A 9 -8.263 4.899 -8.946 1.00 25.00 H new ATOM 122 N ILE A 10 -8.020 1.784 -11.096 1.00 25.00 N ATOM 123 CA ILE A 10 -7.369 1.292 -12.295 1.00 25.00 C ATOM 124 C ILE A 10 -6.075 2.044 -12.557 1.00 25.00 C ATOM 125 O ILE A 10 -6.066 3.268 -12.600 1.00 25.00 O ATOM 126 CB ILE A 10 -8.327 1.373 -13.514 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.574 0.506 -13.237 1.00 25.00 C ATOM 128 CG2 ILE A 10 -7.597 0.923 -14.784 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.548 0.369 -14.405 1.00 25.00 C ATOM 0 H ILE A 10 -8.464 2.697 -11.197 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.115 0.243 -12.140 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.651 2.402 -13.668 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -9.245 -0.490 -12.942 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.109 0.930 -12.387 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -8.276 0.983 -15.635 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -6.738 1.571 -14.959 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -7.257 -0.105 -14.663 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.388 -0.259 -14.107 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.915 1.355 -14.690 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.037 -0.087 -15.253 1.00 25.00 H new ATOM 141 N CYS A 11 -5.025 1.292 -12.787 1.00 25.00 N ATOM 142 CA CYS A 11 -3.756 1.874 -13.180 1.00 25.00 C ATOM 143 C CYS A 11 -3.652 1.690 -14.717 1.00 25.00 C ATOM 144 O CYS A 11 -3.475 0.582 -15.238 1.00 25.00 O ATOM 145 CB CYS A 11 -2.606 1.164 -12.474 1.00 25.00 C ATOM 146 SG CYS A 11 -2.625 1.318 -10.671 1.00 25.00 S ATOM 0 H CYS A 11 -5.020 0.275 -12.710 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.699 2.927 -12.906 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.633 0.106 -12.736 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -1.664 1.562 -12.850 1.00 25.00 H new ATOM 151 N SER A 12 -3.799 2.805 -15.433 1.00 25.00 N ATOM 152 CA SER A 12 -3.742 2.846 -16.934 1.00 25.00 C ATOM 153 C SER A 12 -2.400 2.428 -17.540 1.00 25.00 C ATOM 154 O SER A 12 -1.396 2.304 -16.870 1.00 25.00 O ATOM 155 CB SER A 12 -4.087 4.255 -17.378 1.00 25.00 C ATOM 156 OG SER A 12 -5.344 4.653 -16.870 1.00 25.00 O ATOM 0 H SER A 12 -3.962 3.718 -15.008 1.00 25.00 H new ATOM 0 HA SER A 12 -4.459 2.110 -17.298 1.00 25.00 H new ATOM 0 HB2 SER A 12 -3.317 4.947 -17.036 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.099 4.304 -18.467 1.00 25.00 H new ATOM 0 HG SER A 12 -5.543 5.565 -17.168 1.00 25.00 H new ATOM 162 N LEU A 13 -2.431 2.261 -18.863 1.00 25.00 N ATOM 163 CA LEU A 13 -1.291 1.869 -19.650 1.00 25.00 C ATOM 164 C LEU A 13 -0.018 2.724 -19.322 1.00 25.00 C ATOM 165 O LEU A 13 1.093 2.170 -19.234 1.00 25.00 O ATOM 166 CB LEU A 13 -1.663 2.027 -21.108 1.00 25.00 C ATOM 167 CG LEU A 13 -0.594 2.158 -22.196 1.00 25.00 C ATOM 168 CD1 LEU A 13 0.166 0.814 -22.414 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.263 2.560 -23.530 1.00 25.00 C ATOM 0 H LEU A 13 -3.276 2.401 -19.417 1.00 25.00 H new ATOM 0 HA LEU A 13 -1.038 0.835 -19.417 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -2.281 1.169 -21.372 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -2.298 2.910 -21.179 1.00 25.00 H new ATOM 0 HG LEU A 13 0.118 2.918 -21.873 1.00 25.00 H new ATOM 0 HD11 LEU A 13 0.917 0.943 -23.193 1.00 25.00 H new ATOM 0 HD12 LEU A 13 0.653 0.517 -21.485 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.541 0.041 -22.716 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -0.502 2.653 -24.305 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -1.984 1.796 -23.820 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -1.775 3.514 -23.407 1.00 25.00 H new ATOM 181 N TYR A 14 -0.193 4.024 -19.191 1.00 25.00 N ATOM 182 CA TYR A 14 0.931 4.950 -18.941 1.00 25.00 C ATOM 183 C TYR A 14 1.504 4.758 -17.555 1.00 25.00 C ATOM 184 O TYR A 14 2.691 4.773 -17.320 1.00 25.00 O ATOM 185 CB TYR A 14 0.458 6.391 -19.124 1.00 25.00 C ATOM 186 CG TYR A 14 -0.806 6.483 -19.982 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.754 6.321 -21.390 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.081 6.669 -19.369 1.00 25.00 C ATOM 189 CE1 TYR A 14 -2.009 6.364 -22.163 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.279 6.711 -20.131 1.00 25.00 C ATOM 191 CZ TYR A 14 -3.221 6.572 -21.505 1.00 25.00 C ATOM 192 OH TYR A 14 -4.379 6.583 -22.194 1.00 25.00 O ATOM 0 H TYR A 14 -1.103 4.480 -19.252 1.00 25.00 H new ATOM 0 HA TYR A 14 1.722 4.733 -19.659 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.264 6.834 -18.147 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.253 6.976 -19.588 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.192 6.168 -21.889 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.137 6.781 -18.296 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -1.990 6.235 -23.235 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.230 6.851 -19.639 1.00 25.00 H new ATOM 0 HH TYR A 14 -5.125 6.740 -21.578 1.00 25.00 H new ATOM 202 N GLN A 15 0.618 4.444 -16.614 1.00 25.00 N ATOM 203 CA GLN A 15 1.040 4.211 -15.234 1.00 25.00 C ATOM 204 C GLN A 15 1.845 2.912 -15.163 1.00 25.00 C ATOM 205 O GLN A 15 2.863 2.893 -14.551 1.00 25.00 O ATOM 206 CB GLN A 15 -0.205 4.173 -14.356 1.00 25.00 C ATOM 207 CG GLN A 15 -1.102 5.353 -14.549 1.00 25.00 C ATOM 208 CD GLN A 15 -2.245 5.353 -13.580 1.00 25.00 C ATOM 209 OE1 GLN A 15 -3.386 5.208 -13.982 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.944 5.471 -12.305 1.00 25.00 N ATOM 0 H GLN A 15 -0.384 4.346 -16.777 1.00 25.00 H new ATOM 0 HA GLN A 15 1.688 5.010 -14.874 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.764 3.262 -14.570 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.098 4.123 -13.310 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.525 6.270 -14.430 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -1.490 5.351 -15.568 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -0.972 5.591 -12.019 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.682 5.443 -11.602 1.00 25.00 H new ATOM 219 N LEU A 16 1.419 1.875 -15.869 1.00 25.00 N ATOM 220 CA LEU A 16 2.223 0.672 -15.968 1.00 25.00 C ATOM 221 C LEU A 16 3.575 0.949 -16.621 1.00 25.00 C ATOM 222 O LEU A 16 4.574 0.479 -16.127 1.00 25.00 O ATOM 223 CB LEU A 16 1.459 -0.393 -16.780 1.00 25.00 C ATOM 224 CG LEU A 16 0.099 -0.911 -16.261 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.538 -1.729 -17.342 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.216 -1.713 -14.985 1.00 25.00 C ATOM 0 H LEU A 16 0.533 1.844 -16.374 1.00 25.00 H new ATOM 0 HA LEU A 16 2.410 0.307 -14.958 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.295 0.012 -17.779 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.117 -1.255 -16.890 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.520 -0.049 -16.013 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.501 -2.104 -16.995 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.688 -1.110 -18.227 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.110 -2.569 -17.592 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.774 -2.047 -14.673 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.854 -2.580 -15.157 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.652 -1.091 -14.203 1.00 25.00 H new ATOM 238 N GLU A 17 3.616 1.737 -17.672 1.00 25.00 N ATOM 239 CA GLU A 17 4.885 2.105 -18.243 1.00 25.00 C ATOM 240 C GLU A 17 5.717 2.910 -17.260 1.00 25.00 C ATOM 241 O GLU A 17 6.942 2.792 -17.310 1.00 25.00 O ATOM 242 CB GLU A 17 4.685 2.927 -19.524 1.00 25.00 C ATOM 243 CG GLU A 17 4.145 2.128 -20.711 1.00 25.00 C ATOM 244 CD GLU A 17 3.796 3.034 -21.890 1.00 25.00 C ATOM 245 OE1 GLU A 17 3.061 3.961 -21.813 1.00 25.00 O ATOM 246 OE2 GLU A 17 4.441 2.739 -22.976 1.00 25.00 O ATOM 0 H GLU A 17 2.798 2.128 -18.140 1.00 25.00 H new ATOM 0 HA GLU A 17 5.414 1.182 -18.482 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.999 3.747 -19.311 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.638 3.374 -19.806 1.00 25.00 H new ATOM 0 HG2 GLU A 17 4.888 1.394 -21.024 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.258 1.573 -20.403 1.00 25.00 H new ATOM 254 N ASN A 18 5.098 3.676 -16.385 1.00 25.00 N ATOM 255 CA ASN A 18 5.841 4.449 -15.389 1.00 25.00 C ATOM 256 C ASN A 18 6.439 3.511 -14.325 1.00 25.00 C ATOM 257 O ASN A 18 7.364 3.887 -13.616 1.00 25.00 O ATOM 258 CB ASN A 18 4.924 5.472 -14.697 1.00 25.00 C ATOM 259 CG ASN A 18 4.423 6.553 -15.639 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.021 6.830 -16.661 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.372 7.225 -15.250 1.00 25.00 N ATOM 0 H ASN A 18 4.085 3.785 -16.337 1.00 25.00 H new ATOM 0 HA ASN A 18 6.642 4.978 -15.905 1.00 25.00 H new ATOM 0 HB2 ASN A 18 4.070 4.951 -14.264 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.465 5.938 -13.873 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.031 8.007 -15.809 1.00 25.00 H new ATOM 0 HD22 ASN A 18 2.892 6.967 -14.387 1.00 25.00 H new ATOM 268 N TYR A 19 5.875 2.296 -14.171 1.00 25.00 N ATOM 269 CA TYR A 19 6.433 1.354 -13.172 1.00 25.00 C ATOM 270 C TYR A 19 7.660 0.628 -13.762 1.00 25.00 C ATOM 271 O TYR A 19 8.537 0.169 -13.045 1.00 25.00 O ATOM 272 CB TYR A 19 5.399 0.334 -12.728 1.00 25.00 C ATOM 273 CG TYR A 19 4.107 0.930 -12.203 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.102 2.121 -11.434 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.861 0.302 -12.479 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.895 2.688 -10.982 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.663 0.885 -12.064 1.00 25.00 C ATOM 278 CZ TYR A 19 1.692 2.082 -11.328 1.00 25.00 C ATOM 279 OH TYR A 19 0.534 2.696 -10.959 1.00 25.00 O ATOM 0 H TYR A 19 5.071 1.952 -14.697 1.00 25.00 H new ATOM 0 HA TYR A 19 6.733 1.933 -12.299 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.167 -0.318 -13.570 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.837 -0.292 -11.951 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.039 2.601 -11.191 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.842 -0.635 -13.015 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.903 3.581 -10.375 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.719 0.419 -12.307 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.199 2.046 -10.971 1.00 25.00 H new ATOM 289 N CYS A 20 7.690 0.531 -15.098 1.00 25.00 N ATOM 290 CA CYS A 20 8.823 -0.024 -15.830 1.00 25.00 C ATOM 291 C CYS A 20 9.822 1.140 -16.005 1.00 25.00 C ATOM 292 O CYS A 20 9.561 2.279 -15.612 1.00 25.00 O ATOM 293 CB CYS A 20 8.296 -0.547 -17.165 1.00 25.00 C ATOM 294 SG CYS A 20 9.515 -1.285 -18.278 1.00 25.00 S ATOM 0 H CYS A 20 6.924 0.838 -15.698 1.00 25.00 H new ATOM 0 HA CYS A 20 9.319 -0.852 -15.323 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.526 -1.291 -16.960 1.00 25.00 H new ATOM 0 HB3 CYS A 20 7.812 0.278 -17.688 1.00 25.00 H new ATOM 299 N ASN A 21 10.958 0.883 -16.711 1.00 25.00 N ATOM 300 CA ASN A 21 11.860 1.964 -17.121 1.00 25.00 C ATOM 301 C ASN A 21 11.130 3.065 -17.930 1.00 25.00 C ATOM 302 O ASN A 21 10.533 2.854 -18.961 1.00 25.00 O ATOM 303 CB ASN A 21 12.967 1.360 -18.022 1.00 25.00 C ATOM 304 CG ASN A 21 13.827 2.424 -18.646 1.00 25.00 C ATOM 305 OD1 ASN A 21 14.653 3.021 -18.065 1.00 25.00 O ATOM 306 ND2 ASN A 21 13.520 2.783 -19.915 1.00 25.00 N ATOM 307 OXT ASN A 21 11.195 4.257 -17.442 1.00 25.00 O ATOM 0 H ASN A 21 11.256 -0.050 -16.997 1.00 25.00 H new ATOM 0 HA ASN A 21 12.268 2.420 -16.219 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.591 0.690 -17.430 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.508 0.758 -18.806 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.005 3.565 -20.355 1.00 25.00 H new ATOM 0 HD22 ASN A 21 12.804 2.272 -20.431 1.00 25.00 H new ATOM 316 N PHE B 1 -5.206 -1.363 -25.970 1.00 25.00 N ATOM 317 CA PHE B 1 -5.179 -1.558 -24.527 1.00 25.00 C ATOM 318 C PHE B 1 -6.530 -1.306 -23.888 1.00 25.00 C ATOM 319 O PHE B 1 -7.246 -0.351 -24.184 1.00 25.00 O ATOM 320 CB PHE B 1 -4.132 -0.624 -23.964 1.00 25.00 C ATOM 321 CG PHE B 1 -3.875 -0.742 -22.492 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.751 -0.159 -21.566 1.00 25.00 C ATOM 323 CD2 PHE B 1 -2.815 -1.528 -22.035 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.524 -0.288 -20.210 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.619 -1.670 -20.674 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.477 -1.015 -19.787 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.261 -1.546 -26.363 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.891 -2.019 -26.396 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.485 -0.384 -26.183 1.00 25.00 H new ATOM 0 HA PHE B 1 -4.933 -2.596 -24.304 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.195 -0.799 -24.492 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.433 0.401 -24.180 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.610 0.395 -21.916 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.156 -2.019 -22.736 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -5.181 0.190 -19.498 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -1.811 -2.281 -20.300 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.292 -1.096 -18.726 1.00 25.00 H new ATOM 337 N VAL B 2 -6.852 -2.141 -22.908 1.00 25.00 N ATOM 338 CA VAL B 2 -8.131 -2.068 -22.224 1.00 25.00 C ATOM 339 C VAL B 2 -7.873 -1.832 -20.799 1.00 25.00 C ATOM 340 O VAL B 2 -7.208 -2.668 -20.160 1.00 25.00 O ATOM 341 CB VAL B 2 -8.891 -3.417 -22.336 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.251 -3.335 -21.672 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.086 -3.809 -23.857 1.00 25.00 C ATOM 0 H VAL B 2 -6.238 -2.881 -22.569 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.726 -1.272 -22.673 1.00 25.00 H new ATOM 0 HB VAL B 2 -8.294 -4.176 -21.830 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -10.760 -4.294 -21.766 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.127 -3.092 -20.617 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.846 -2.560 -22.155 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -9.620 -4.757 -23.923 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -9.661 -3.033 -24.362 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -8.111 -3.908 -24.335 1.00 25.00 H new ATOM 353 N ASN B 3 -8.341 -0.713 -20.297 1.00 25.00 N ATOM 354 CA ASN B 3 -8.231 -0.436 -18.885 1.00 25.00 C ATOM 355 C ASN B 3 -9.068 -1.412 -18.088 1.00 25.00 C ATOM 356 O ASN B 3 -10.242 -1.618 -18.397 1.00 25.00 O ATOM 357 CB ASN B 3 -8.742 0.963 -18.615 1.00 25.00 C ATOM 358 CG ASN B 3 -7.713 2.022 -18.909 1.00 25.00 C ATOM 359 OD1 ASN B 3 -6.550 1.865 -18.570 1.00 25.00 O ATOM 360 ND2 ASN B 3 -8.113 3.061 -19.576 1.00 25.00 N ATOM 0 H ASN B 3 -8.799 0.017 -20.843 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.186 -0.530 -18.590 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.629 1.145 -19.222 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -9.048 1.039 -17.572 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.446 3.787 -19.838 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.094 3.152 -19.839 1.00 25.00 H new ATOM 367 N GLN B 4 -8.508 -1.970 -17.035 1.00 25.00 N ATOM 368 CA GLN B 4 -9.202 -2.968 -16.214 1.00 25.00 C ATOM 369 C GLN B 4 -8.405 -3.001 -14.929 1.00 25.00 C ATOM 370 O GLN B 4 -7.263 -2.609 -14.916 1.00 25.00 O ATOM 371 CB GLN B 4 -9.166 -4.356 -16.908 1.00 25.00 C ATOM 372 CG GLN B 4 -7.737 -4.900 -17.038 1.00 25.00 C ATOM 373 CD GLN B 4 -7.585 -6.048 -17.972 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.530 -7.206 -17.532 1.00 25.00 O ATOM 375 NE2 GLN B 4 -7.505 -5.768 -19.261 1.00 25.00 N ATOM 0 H GLN B 4 -7.564 -1.753 -16.716 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.252 -2.726 -16.053 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.771 -5.061 -16.339 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.615 -4.277 -17.898 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.085 -4.092 -17.370 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.389 -5.205 -16.051 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -7.555 -4.799 -19.577 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -7.393 -6.521 -19.940 1.00 25.00 H new ATOM 384 N HIS B 5 -9.008 -3.457 -13.854 1.00 25.00 N ATOM 385 CA HIS B 5 -8.321 -3.545 -12.556 1.00 25.00 C ATOM 386 C HIS B 5 -7.241 -4.601 -12.561 1.00 25.00 C ATOM 387 O HIS B 5 -7.430 -5.685 -13.174 1.00 25.00 O ATOM 388 CB HIS B 5 -9.346 -3.835 -11.458 1.00 25.00 C ATOM 389 CG HIS B 5 -10.292 -2.713 -11.201 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.923 -1.572 -10.440 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.549 -2.459 -11.597 1.00 25.00 C ATOM 392 CE1 HIS B 5 -10.962 -0.782 -10.374 1.00 25.00 C ATOM 393 NE2 HIS B 5 -11.928 -1.268 -11.098 1.00 25.00 N ATOM 0 H HIS B 5 -9.976 -3.777 -13.839 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.834 -2.589 -12.362 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.917 -4.722 -11.733 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.817 -4.070 -10.534 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.010 -1.400 -10.020 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.156 -3.104 -12.214 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.011 0.135 -9.805 1.00 25.00 H new ATOM 402 N LEU B 6 -6.162 -4.350 -11.851 1.00 25.00 N ATOM 403 CA LEU B 6 -5.118 -5.317 -11.744 1.00 25.00 C ATOM 404 C LEU B 6 -4.936 -5.703 -10.274 1.00 25.00 C ATOM 405 O LEU B 6 -4.514 -4.888 -9.480 1.00 25.00 O ATOM 406 CB LEU B 6 -3.762 -4.781 -12.279 1.00 25.00 C ATOM 407 CG LEU B 6 -3.567 -4.232 -13.689 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.250 -5.053 -14.811 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.056 -2.796 -13.757 1.00 25.00 C ATOM 0 H LEU B 6 -5.995 -3.481 -11.343 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.409 -6.177 -12.348 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.456 -3.988 -11.597 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.045 -5.594 -12.165 1.00 25.00 H new ATOM 0 HG LEU B 6 -2.495 -4.299 -13.876 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.054 -4.584 -15.775 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.852 -6.068 -14.813 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -5.325 -5.086 -14.635 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -3.914 -2.411 -14.767 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -5.115 -2.760 -13.501 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.491 -2.186 -13.053 1.00 25.00 H new ATOM 421 N CYS B 7 -5.207 -6.953 -9.937 1.00 25.00 N ATOM 422 CA CYS B 7 -4.889 -7.490 -8.600 1.00 25.00 C ATOM 423 C CYS B 7 -3.551 -8.330 -8.712 1.00 25.00 C ATOM 424 O CYS B 7 -2.842 -8.243 -9.720 1.00 25.00 O ATOM 425 CB CYS B 7 -6.081 -8.283 -8.021 1.00 25.00 C ATOM 426 SG CYS B 7 -6.681 -7.665 -6.404 1.00 25.00 S ATOM 0 H CYS B 7 -5.648 -7.626 -10.564 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.720 -6.684 -7.886 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.903 -8.254 -8.736 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.789 -9.328 -7.912 1.00 25.00 H new ATOM 431 N GLY B 8 -3.143 -9.006 -7.641 1.00 25.00 N ATOM 432 CA GLY B 8 -1.788 -9.598 -7.544 1.00 25.00 C ATOM 433 C GLY B 8 -1.162 -10.246 -8.770 1.00 25.00 C ATOM 434 O GLY B 8 -0.141 -9.825 -9.299 1.00 25.00 O ATOM 0 H GLY B 8 -3.725 -9.164 -6.819 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -1.112 -8.811 -7.210 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -1.816 -10.350 -6.756 1.00 25.00 H new ATOM 438 N SER B 9 -1.824 -11.287 -9.302 1.00 25.00 N ATOM 439 CA SER B 9 -1.328 -11.962 -10.501 1.00 25.00 C ATOM 440 C SER B 9 -1.500 -11.071 -11.752 1.00 25.00 C ATOM 441 O SER B 9 -0.771 -11.213 -12.728 1.00 25.00 O ATOM 442 CB SER B 9 -2.048 -13.339 -10.646 1.00 25.00 C ATOM 443 OG SER B 9 -1.966 -14.102 -9.407 1.00 25.00 O ATOM 0 H SER B 9 -2.690 -11.671 -8.924 1.00 25.00 H new ATOM 0 HA SER B 9 -0.258 -12.145 -10.404 1.00 25.00 H new ATOM 0 HB2 SER B 9 -3.093 -13.181 -10.912 1.00 25.00 H new ATOM 0 HB3 SER B 9 -1.595 -13.907 -11.458 1.00 25.00 H new ATOM 0 HG SER B 9 -2.425 -14.960 -9.520 1.00 25.00 H new ATOM 449 N HIS B 10 -2.571 -10.274 -11.793 1.00 25.00 N ATOM 450 CA HIS B 10 -2.873 -9.520 -12.987 1.00 25.00 C ATOM 451 C HIS B 10 -1.819 -8.413 -13.254 1.00 25.00 C ATOM 452 O HIS B 10 -1.539 -8.049 -14.410 1.00 25.00 O ATOM 453 CB HIS B 10 -4.270 -8.911 -12.889 1.00 25.00 C ATOM 454 CG HIS B 10 -5.316 -9.670 -13.651 1.00 25.00 C ATOM 455 ND1 HIS B 10 -5.785 -9.265 -14.904 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.925 -10.871 -13.408 1.00 25.00 C ATOM 457 CE1 HIS B 10 -6.660 -10.178 -15.325 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.774 -11.120 -14.435 1.00 25.00 N ATOM 0 H HIS B 10 -3.226 -10.143 -11.022 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.842 -10.211 -13.829 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.562 -8.862 -11.840 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.236 -7.886 -13.259 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -5.759 -11.507 -12.551 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.194 -10.141 -16.263 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -7.403 -11.920 -14.500 1.00 25.00 H new ATOM 467 N LEU B 11 -1.257 -7.897 -12.185 1.00 25.00 N ATOM 468 CA LEU B 11 -0.242 -6.864 -12.284 1.00 25.00 C ATOM 469 C LEU B 11 1.007 -7.411 -12.965 1.00 25.00 C ATOM 470 O LEU B 11 1.495 -6.787 -13.890 1.00 25.00 O ATOM 471 CB LEU B 11 0.104 -6.305 -10.891 1.00 25.00 C ATOM 472 CG LEU B 11 -0.535 -4.966 -10.501 1.00 25.00 C ATOM 473 CD1 LEU B 11 -1.336 -5.144 -9.264 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.584 -3.976 -10.239 1.00 25.00 C ATOM 0 H LEU B 11 -1.485 -8.175 -11.230 1.00 25.00 H new ATOM 0 HA LEU B 11 -0.639 -6.049 -12.889 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.184 -7.048 -10.147 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.187 -6.195 -10.829 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.186 -4.606 -11.297 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -1.791 -4.194 -8.985 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -2.118 -5.883 -9.440 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -0.688 -5.487 -8.457 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.159 -3.012 -9.959 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.213 -4.344 -9.429 1.00 25.00 H new ATOM 0 HD23 LEU B 11 1.185 -3.859 -11.141 1.00 25.00 H new ATOM 486 N VAL B 12 1.590 -8.521 -12.476 1.00 25.00 N ATOM 487 CA VAL B 12 2.824 -9.056 -13.077 1.00 25.00 C ATOM 488 C VAL B 12 2.619 -9.321 -14.558 1.00 25.00 C ATOM 489 O VAL B 12 3.504 -9.036 -15.388 1.00 25.00 O ATOM 490 CB VAL B 12 3.369 -10.351 -12.345 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.283 -11.409 -12.162 1.00 25.00 C ATOM 492 CG2 VAL B 12 4.549 -10.986 -13.112 1.00 25.00 C ATOM 0 H VAL B 12 1.235 -9.055 -11.683 1.00 25.00 H new ATOM 0 HA VAL B 12 3.589 -8.291 -12.949 1.00 25.00 H new ATOM 0 HB VAL B 12 3.709 -10.016 -11.365 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.703 -12.278 -11.656 1.00 25.00 H new ATOM 0 HG12 VAL B 12 1.471 -10.997 -11.562 1.00 25.00 H new ATOM 0 HG13 VAL B 12 1.898 -11.708 -13.137 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.895 -11.871 -12.579 1.00 25.00 H new ATOM 0 HG22 VAL B 12 4.222 -11.269 -14.112 1.00 25.00 H new ATOM 0 HG23 VAL B 12 5.364 -10.266 -13.187 1.00 25.00 H new ATOM 502 N GLU B 13 1.452 -9.824 -14.902 1.00 25.00 N ATOM 503 CA GLU B 13 1.140 -10.066 -16.308 1.00 25.00 C ATOM 504 C GLU B 13 1.011 -8.767 -17.104 1.00 25.00 C ATOM 505 O GLU B 13 1.426 -8.714 -18.276 1.00 25.00 O ATOM 506 CB GLU B 13 -0.137 -10.881 -16.418 1.00 25.00 C ATOM 507 CG GLU B 13 0.031 -12.316 -16.562 1.00 25.00 C ATOM 508 CD GLU B 13 0.697 -12.701 -17.867 1.00 25.00 C ATOM 509 OE1 GLU B 13 0.195 -12.538 -18.928 1.00 25.00 O ATOM 510 OE2 GLU B 13 1.860 -13.275 -17.735 1.00 25.00 O ATOM 0 H GLU B 13 0.711 -10.072 -14.246 1.00 25.00 H new ATOM 0 HA GLU B 13 1.970 -10.625 -16.740 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.741 -10.694 -15.530 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.705 -10.515 -17.273 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.627 -12.693 -15.730 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.944 -12.799 -16.501 1.00 25.00 H new ATOM 518 N ALA B 14 0.351 -7.727 -16.535 1.00 25.00 N ATOM 519 CA ALA B 14 0.091 -6.486 -17.243 1.00 25.00 C ATOM 520 C ALA B 14 1.453 -5.813 -17.518 1.00 25.00 C ATOM 521 O ALA B 14 1.630 -5.212 -18.580 1.00 25.00 O ATOM 522 CB ALA B 14 -0.810 -5.603 -16.447 1.00 25.00 C ATOM 0 H ALA B 14 -0.006 -7.742 -15.580 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.420 -6.680 -18.186 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.992 -4.679 -16.996 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.757 -6.113 -16.272 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.340 -5.371 -15.491 1.00 25.00 H new ATOM 528 N LEU B 15 2.410 -5.929 -16.581 1.00 25.00 N ATOM 529 CA LEU B 15 3.701 -5.302 -16.760 1.00 25.00 C ATOM 530 C LEU B 15 4.553 -6.105 -17.731 1.00 25.00 C ATOM 531 O LEU B 15 5.281 -5.538 -18.524 1.00 25.00 O ATOM 532 CB LEU B 15 4.390 -5.209 -15.401 1.00 25.00 C ATOM 533 CG LEU B 15 3.694 -4.280 -14.410 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.257 -4.506 -12.996 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.804 -2.843 -14.812 1.00 25.00 C ATOM 0 H LEU B 15 2.303 -6.447 -15.709 1.00 25.00 H new ATOM 0 HA LEU B 15 3.569 -4.303 -17.177 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.449 -6.207 -14.967 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.414 -4.864 -15.548 1.00 25.00 H new ATOM 0 HG LEU B 15 2.631 -4.523 -14.411 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.756 -3.840 -12.294 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.088 -5.541 -12.698 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.327 -4.298 -12.993 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.294 -2.220 -14.077 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.855 -2.559 -14.862 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.343 -2.702 -15.790 1.00 25.00 H new ATOM 547 N TYR B 16 4.383 -7.423 -17.707 1.00 25.00 N ATOM 548 CA TYR B 16 5.007 -8.311 -18.682 1.00 25.00 C ATOM 549 C TYR B 16 4.517 -7.955 -20.094 1.00 25.00 C ATOM 550 O TYR B 16 5.311 -7.895 -21.040 1.00 25.00 O ATOM 551 CB TYR B 16 4.685 -9.775 -18.354 1.00 25.00 C ATOM 552 CG TYR B 16 5.068 -10.775 -19.417 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.448 -10.976 -19.737 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.135 -11.516 -20.134 1.00 25.00 C ATOM 555 CE1 TYR B 16 6.846 -11.855 -20.765 1.00 25.00 C ATOM 556 CE2 TYR B 16 4.528 -12.395 -21.163 1.00 25.00 C ATOM 557 CZ TYR B 16 5.867 -12.579 -21.475 1.00 25.00 C ATOM 558 OH TYR B 16 6.222 -13.445 -22.503 1.00 25.00 O ATOM 0 H TYR B 16 3.811 -7.905 -17.014 1.00 25.00 H new ATOM 0 HA TYR B 16 6.089 -8.182 -18.640 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.193 -10.042 -17.427 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.615 -9.861 -18.167 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.202 -10.442 -19.178 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.086 -11.416 -19.897 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.892 -11.973 -21.006 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.774 -12.934 -21.718 1.00 25.00 H new ATOM 0 HH TYR B 16 5.415 -13.857 -22.877 1.00 25.00 H new ATOM 568 N LEU B 17 3.235 -7.626 -20.256 1.00 25.00 N ATOM 569 CA LEU B 17 2.696 -7.235 -21.560 1.00 25.00 C ATOM 570 C LEU B 17 3.182 -5.875 -21.970 1.00 25.00 C ATOM 571 O LEU B 17 3.496 -5.651 -23.144 1.00 25.00 O ATOM 572 CB LEU B 17 1.185 -7.218 -21.463 1.00 25.00 C ATOM 573 CG LEU B 17 0.561 -8.618 -21.489 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.965 -8.513 -21.055 1.00 25.00 C ATOM 575 CD2 LEU B 17 0.675 -9.270 -22.838 1.00 25.00 C ATOM 0 H LEU B 17 2.550 -7.622 -19.500 1.00 25.00 H new ATOM 0 HA LEU B 17 3.033 -7.950 -22.310 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.892 -6.714 -20.542 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.781 -6.632 -22.289 1.00 25.00 H new ATOM 0 HG LEU B 17 1.111 -9.247 -20.788 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.417 -9.505 -21.071 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.029 -8.101 -20.048 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.496 -7.861 -21.748 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.218 -10.259 -22.804 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.163 -8.659 -23.582 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.727 -9.365 -23.108 1.00 25.00 H new ATOM 587 N VAL B 18 3.272 -4.962 -21.037 1.00 25.00 N ATOM 588 CA VAL B 18 3.693 -3.620 -21.397 1.00 25.00 C ATOM 589 C VAL B 18 5.164 -3.457 -21.664 1.00 25.00 C ATOM 590 O VAL B 18 5.515 -2.589 -22.486 1.00 25.00 O ATOM 591 CB VAL B 18 3.161 -2.565 -20.355 1.00 25.00 C ATOM 592 CG1 VAL B 18 4.175 -2.167 -19.307 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.613 -1.394 -21.089 1.00 25.00 C ATOM 0 H VAL B 18 3.068 -5.109 -20.049 1.00 25.00 H new ATOM 0 HA VAL B 18 3.230 -3.427 -22.365 1.00 25.00 H new ATOM 0 HB VAL B 18 2.365 -3.039 -19.781 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.731 -1.438 -18.629 1.00 25.00 H new ATOM 0 HG12 VAL B 18 4.481 -3.048 -18.743 1.00 25.00 H new ATOM 0 HG13 VAL B 18 5.046 -1.727 -19.792 1.00 25.00 H new ATOM 0 HG21 VAL B 18 2.242 -0.658 -20.375 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.399 -0.946 -21.697 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.796 -1.718 -21.733 1.00 25.00 H new ATOM 603 N CYS B 19 6.044 -4.175 -20.956 1.00 25.00 N ATOM 604 CA CYS B 19 7.479 -3.928 -21.171 1.00 25.00 C ATOM 605 C CYS B 19 8.268 -5.152 -21.694 1.00 25.00 C ATOM 606 O CYS B 19 9.423 -5.039 -22.116 1.00 25.00 O ATOM 607 CB CYS B 19 8.142 -3.437 -19.862 1.00 25.00 C ATOM 608 SG CYS B 19 8.462 -1.655 -19.951 1.00 25.00 S ATOM 0 H CYS B 19 5.811 -4.891 -20.268 1.00 25.00 H new ATOM 0 HA CYS B 19 7.522 -3.165 -21.949 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.494 -3.655 -19.013 1.00 25.00 H new ATOM 0 HB3 CYS B 19 9.076 -3.974 -19.696 1.00 25.00 H new ATOM 613 N GLY B 20 7.642 -6.288 -21.703 1.00 25.00 N ATOM 614 CA GLY B 20 8.195 -7.474 -22.316 1.00 25.00 C ATOM 615 C GLY B 20 9.428 -7.952 -21.564 1.00 25.00 C ATOM 616 O GLY B 20 9.411 -8.275 -20.374 1.00 25.00 O ATOM 0 H GLY B 20 6.723 -6.428 -21.283 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.444 -8.264 -22.330 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.456 -7.264 -23.353 1.00 25.00 H new ATOM 620 N GLU B 21 10.493 -8.090 -22.318 1.00 25.00 N ATOM 621 CA GLU B 21 11.742 -8.651 -21.802 1.00 25.00 C ATOM 622 C GLU B 21 12.417 -7.642 -20.827 1.00 25.00 C ATOM 623 O GLU B 21 13.203 -8.025 -20.042 1.00 25.00 O ATOM 624 CB GLU B 21 12.681 -9.059 -22.920 1.00 25.00 C ATOM 625 CG GLU B 21 12.118 -10.243 -23.766 1.00 25.00 C ATOM 626 CD GLU B 21 13.083 -10.745 -24.829 1.00 25.00 C ATOM 627 OE1 GLU B 21 14.027 -10.141 -25.206 1.00 25.00 O ATOM 628 OE2 GLU B 21 12.756 -11.888 -25.334 1.00 25.00 O ATOM 0 H GLU B 21 10.530 -7.822 -23.301 1.00 25.00 H new ATOM 0 HA GLU B 21 11.504 -9.560 -21.249 1.00 25.00 H new ATOM 0 HB2 GLU B 21 12.860 -8.203 -23.571 1.00 25.00 H new ATOM 0 HB3 GLU B 21 13.644 -9.344 -22.496 1.00 25.00 H new ATOM 0 HG2 GLU B 21 11.865 -11.067 -23.099 1.00 25.00 H new ATOM 0 HG3 GLU B 21 11.193 -9.927 -24.247 1.00 25.00 H new ATOM 636 N ARG B 22 12.028 -6.374 -20.841 1.00 25.00 N ATOM 637 CA ARG B 22 12.628 -5.418 -19.859 1.00 25.00 C ATOM 638 C ARG B 22 12.041 -5.700 -18.464 1.00 25.00 C ATOM 639 O ARG B 22 12.719 -5.458 -17.502 1.00 25.00 O ATOM 640 CB ARG B 22 12.351 -3.956 -20.236 1.00 25.00 C ATOM 641 CG ARG B 22 13.361 -3.373 -21.124 1.00 25.00 C ATOM 642 CD ARG B 22 12.772 -2.280 -21.983 1.00 25.00 C ATOM 643 NE ARG B 22 12.752 -2.633 -23.426 1.00 25.00 N ATOM 644 CZ ARG B 22 12.312 -1.846 -24.402 1.00 25.00 C ATOM 645 NH1 ARG B 22 11.823 -0.679 -24.146 1.00 25.00 N ATOM 646 NH2 ARG B 22 12.356 -2.234 -25.632 1.00 25.00 N ATOM 0 H ARG B 22 11.337 -5.977 -21.478 1.00 25.00 H new ATOM 0 HA ARG B 22 13.708 -5.564 -19.864 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.376 -3.894 -20.719 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.294 -3.360 -19.325 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.181 -2.969 -20.530 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.782 -4.152 -21.760 1.00 25.00 H new ATOM 0 HD2 ARG B 22 11.755 -2.070 -21.650 1.00 25.00 H new ATOM 0 HD3 ARG B 22 13.348 -1.365 -21.845 1.00 25.00 H new ATOM 0 HE ARG B 22 13.104 -3.553 -23.689 1.00 25.00 H new ATOM 0 HH11 ARG B 22 11.770 -0.348 -23.183 1.00 25.00 H new ATOM 0 HH12 ARG B 22 11.490 -0.088 -24.907 1.00 25.00 H new ATOM 0 HH21 ARG B 22 12.731 -3.154 -25.864 1.00 25.00 H new ATOM 0 HH22 ARG B 22 12.015 -1.621 -26.373 1.00 25.00 H new ATOM 660 N GLY B 23 10.869 -6.280 -18.381 1.00 25.00 N ATOM 661 CA GLY B 23 10.262 -6.603 -17.121 1.00 25.00 C ATOM 662 C GLY B 23 10.089 -5.404 -16.218 1.00 25.00 C ATOM 663 O GLY B 23 10.028 -4.272 -16.687 1.00 25.00 O ATOM 0 H GLY B 23 10.309 -6.541 -19.193 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.288 -7.058 -17.301 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.873 -7.348 -16.611 1.00 25.00 H new ATOM 667 N PHE B 24 10.034 -5.631 -14.906 1.00 25.00 N ATOM 668 CA PHE B 24 9.787 -4.602 -13.890 1.00 25.00 C ATOM 669 C PHE B 24 10.368 -5.175 -12.593 1.00 25.00 C ATOM 670 O PHE B 24 10.671 -6.325 -12.515 1.00 25.00 O ATOM 671 CB PHE B 24 8.293 -4.399 -13.694 1.00 25.00 C ATOM 672 CG PHE B 24 7.626 -5.591 -13.129 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.175 -6.635 -13.943 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.453 -5.678 -11.714 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.545 -7.780 -13.404 1.00 25.00 C ATOM 676 CE2 PHE B 24 6.839 -6.844 -11.139 1.00 25.00 C ATOM 677 CZ PHE B 24 6.383 -7.899 -11.996 1.00 25.00 C ATOM 0 H PHE B 24 10.163 -6.561 -14.507 1.00 25.00 H new ATOM 0 HA PHE B 24 10.228 -3.647 -14.177 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.130 -3.548 -13.033 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.835 -4.151 -14.652 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.312 -6.565 -15.012 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.783 -4.870 -11.078 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.188 -8.561 -14.059 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.722 -6.925 -10.068 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.919 -8.779 -11.575 1.00 25.00 H new