USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 342 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 45 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 55 LYS NZ :NH3+ -159:sc= -0.0359 (180deg=-0.578) USER MOD Set 2.1: A 11 SER OG : rot -177:sc= 1.43 USER MOD Set 2.2: A 40 CYS SG : rot 180:sc= 1.06 USER MOD Single : A 1 VAL N :NH3+ 152:sc= -0.0851 (180deg=-0.394) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0.089) USER MOD Single : A 7 SER OG : rot -171:sc= -0.247 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.147 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0679 USER MOD Single : A 16 CYS SG : rot 170:sc= -1.56 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=0.93) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot -43:sc= -0.776 USER MOD Single : A 33 CYS SG : rot 180:sc= 0.0252 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0805 USER MOD Single : A 37 HIS : no HD1:sc= -0.608 K(o=-0.61,f=0.011) USER MOD Single : A 38 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.02) USER MOD Single : A 39 HIS : no HD1:sc= -0.123 K(o=-0.12,f=-0.84) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0698 USER MOD Single : A 52 GLN : amide:sc= -0.954 K(o=-0.95,f=-2.6!) USER MOD Single : A 54 GLN : amide:sc= 0.0464 K(o=0.046,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.514 -9.089 6.848 1.00 0.00 N ATOM 2 CA VAL A 1 -10.813 -7.967 6.172 1.00 0.00 C ATOM 3 C VAL A 1 -10.853 -6.700 7.028 1.00 0.00 C ATOM 4 O VAL A 1 -11.910 -6.315 7.528 1.00 0.00 O ATOM 5 CB VAL A 1 -11.440 -7.667 4.795 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.948 -7.503 4.916 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.813 -6.428 4.172 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.891 -9.744 6.133 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.846 -9.595 7.463 1.00 0.00 H new ATOM 0 H3 VAL A 1 -12.297 -8.714 7.421 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.776 -8.274 6.032 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.239 -8.514 4.139 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.371 -7.292 3.934 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -13.384 -8.422 5.309 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.171 -6.678 5.592 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.271 -6.237 3.202 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -10.975 -5.571 4.825 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.743 -6.588 4.042 1.00 0.00 H new ATOM 17 N PRO A 2 -9.698 -6.032 7.207 1.00 0.00 N ATOM 18 CA PRO A 2 -9.615 -4.805 8.006 1.00 0.00 C ATOM 19 C PRO A 2 -10.316 -3.631 7.333 1.00 0.00 C ATOM 20 O PRO A 2 -10.701 -3.713 6.166 1.00 0.00 O ATOM 21 CB PRO A 2 -8.111 -4.541 8.105 1.00 0.00 C ATOM 22 CG PRO A 2 -7.527 -5.212 6.911 1.00 0.00 C ATOM 23 CD PRO A 2 -8.388 -6.416 6.647 1.00 0.00 C ATOM 0 HA PRO A 2 -10.104 -4.916 8.974 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.896 -3.472 8.103 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.698 -4.947 9.028 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.520 -4.542 6.052 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.493 -5.505 7.095 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.456 -6.635 5.581 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.990 -7.308 7.131 1.00 0.00 H new ATOM 31 N CYS A 3 -10.478 -2.539 8.076 1.00 0.00 N ATOM 32 CA CYS A 3 -11.132 -1.342 7.554 1.00 0.00 C ATOM 33 C CYS A 3 -12.552 -1.650 7.081 1.00 0.00 C ATOM 34 O CYS A 3 -13.077 -2.736 7.330 1.00 0.00 O ATOM 35 CB CYS A 3 -10.315 -0.753 6.402 1.00 0.00 C ATOM 36 SG CYS A 3 -9.395 0.759 6.834 1.00 0.00 S ATOM 0 H CYS A 3 -10.165 -2.458 9.043 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.192 -0.613 8.362 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.610 -1.506 6.050 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.986 -0.532 5.572 1.00 0.00 H new ATOM 41 N ASP A 4 -13.163 -0.686 6.394 1.00 0.00 N ATOM 42 CA ASP A 4 -14.522 -0.844 5.877 1.00 0.00 C ATOM 43 C ASP A 4 -15.512 -1.149 6.999 1.00 0.00 C ATOM 44 O ASP A 4 -15.144 -1.199 8.172 1.00 0.00 O ATOM 45 CB ASP A 4 -14.565 -1.956 4.827 1.00 0.00 C ATOM 46 CG ASP A 4 -13.701 -1.646 3.621 1.00 0.00 C ATOM 47 OD1 ASP A 4 -12.481 -1.445 3.799 1.00 0.00 O ATOM 48 OD2 ASP A 4 -14.243 -1.606 2.496 1.00 0.00 O ATOM 0 H ASP A 4 -12.737 0.216 6.182 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.813 0.099 5.414 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -14.232 -2.891 5.278 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -15.595 -2.107 4.504 1.00 0.00 H new ATOM 53 N ASN A 5 -16.774 -1.351 6.626 1.00 0.00 N ATOM 54 CA ASN A 5 -17.824 -1.652 7.594 1.00 0.00 C ATOM 55 C ASN A 5 -19.099 -2.104 6.890 1.00 0.00 C ATOM 56 O ASN A 5 -19.900 -2.851 7.453 1.00 0.00 O ATOM 57 CB ASN A 5 -18.117 -0.428 8.465 1.00 0.00 C ATOM 58 CG ASN A 5 -18.493 -0.809 9.884 1.00 0.00 C ATOM 59 OD1 ASN A 5 -19.528 -1.434 10.118 1.00 0.00 O ATOM 60 ND2 ASN A 5 -17.652 -0.433 10.840 1.00 0.00 N ATOM 0 H ASN A 5 -17.094 -1.311 5.658 1.00 0.00 H new ATOM 0 HA ASN A 5 -17.471 -2.464 8.230 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -17.240 0.219 8.485 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -18.928 0.147 8.018 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -17.852 -0.661 11.814 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -16.806 0.084 10.601 1.00 0.00 H new ATOM 67 N VAL A 6 -19.283 -1.643 5.657 1.00 0.00 N ATOM 68 CA VAL A 6 -20.462 -1.998 4.876 1.00 0.00 C ATOM 69 C VAL A 6 -20.075 -2.710 3.584 1.00 0.00 C ATOM 70 O VAL A 6 -20.934 -3.212 2.859 1.00 0.00 O ATOM 71 CB VAL A 6 -21.302 -0.753 4.533 1.00 0.00 C ATOM 72 CG1 VAL A 6 -21.927 -0.167 5.789 1.00 0.00 C ATOM 73 CG2 VAL A 6 -20.450 0.286 3.818 1.00 0.00 C ATOM 0 H VAL A 6 -18.631 -1.023 5.177 1.00 0.00 H new ATOM 0 HA VAL A 6 -21.058 -2.672 5.492 1.00 0.00 H new ATOM 0 HB VAL A 6 -22.106 -1.054 3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -22.516 0.712 5.526 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -22.573 -0.911 6.255 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -21.140 0.119 6.487 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -21.060 1.158 3.584 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -19.623 0.584 4.462 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -20.056 -0.139 2.895 1.00 0.00 H new ATOM 83 N SER A 7 -18.776 -2.748 3.302 1.00 0.00 N ATOM 84 CA SER A 7 -18.273 -3.399 2.097 1.00 0.00 C ATOM 85 C SER A 7 -17.476 -4.650 2.451 1.00 0.00 C ATOM 86 O SER A 7 -17.251 -4.942 3.625 1.00 0.00 O ATOM 87 CB SER A 7 -17.401 -2.431 1.295 1.00 0.00 C ATOM 88 OG SER A 7 -17.152 -1.243 2.027 1.00 0.00 O ATOM 0 H SER A 7 -18.053 -2.336 3.891 1.00 0.00 H new ATOM 0 HA SER A 7 -19.127 -3.694 1.487 1.00 0.00 H new ATOM 0 HB2 SER A 7 -16.456 -2.912 1.043 1.00 0.00 H new ATOM 0 HB3 SER A 7 -17.895 -2.186 0.355 1.00 0.00 H new ATOM 0 HG SER A 7 -16.721 -0.584 1.444 1.00 0.00 H new ATOM 94 N SER A 8 -17.053 -5.390 1.429 1.00 0.00 N ATOM 95 CA SER A 8 -16.281 -6.611 1.639 1.00 0.00 C ATOM 96 C SER A 8 -15.268 -6.819 0.518 1.00 0.00 C ATOM 97 O SER A 8 -15.615 -7.272 -0.572 1.00 0.00 O ATOM 98 CB SER A 8 -17.216 -7.818 1.729 1.00 0.00 C ATOM 99 OG SER A 8 -17.154 -8.415 3.014 1.00 0.00 O ATOM 0 H SER A 8 -17.231 -5.166 0.450 1.00 0.00 H new ATOM 0 HA SER A 8 -15.736 -6.509 2.578 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.239 -7.506 1.518 1.00 0.00 H new ATOM 0 HB3 SER A 8 -16.943 -8.551 0.970 1.00 0.00 H new ATOM 0 HG SER A 8 -17.762 -9.183 3.047 1.00 0.00 H new ATOM 105 N CYS A 9 -14.011 -6.487 0.799 1.00 0.00 N ATOM 106 CA CYS A 9 -12.939 -6.638 -0.178 1.00 0.00 C ATOM 107 C CYS A 9 -11.914 -7.667 0.299 1.00 0.00 C ATOM 108 O CYS A 9 -11.870 -8.000 1.484 1.00 0.00 O ATOM 109 CB CYS A 9 -12.256 -5.291 -0.425 1.00 0.00 C ATOM 110 SG CYS A 9 -13.343 -3.845 -0.191 1.00 0.00 S ATOM 0 H CYS A 9 -13.710 -6.111 1.698 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.374 -6.992 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.402 -5.201 0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.865 -5.276 -1.442 1.00 0.00 H new ATOM 115 N PRO A 10 -11.078 -8.195 -0.616 1.00 0.00 N ATOM 116 CA PRO A 10 -10.065 -9.194 -0.274 1.00 0.00 C ATOM 117 C PRO A 10 -8.782 -8.568 0.263 1.00 0.00 C ATOM 118 O PRO A 10 -8.710 -7.356 0.467 1.00 0.00 O ATOM 119 CB PRO A 10 -9.805 -9.874 -1.614 1.00 0.00 C ATOM 120 CG PRO A 10 -10.006 -8.793 -2.623 1.00 0.00 C ATOM 121 CD PRO A 10 -11.063 -7.874 -2.059 1.00 0.00 C ATOM 0 HA PRO A 10 -10.397 -9.867 0.517 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.795 -10.281 -1.664 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.492 -10.704 -1.778 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.077 -8.252 -2.803 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.323 -9.209 -3.579 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.816 -6.827 -2.233 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.035 -8.053 -2.519 1.00 0.00 H new ATOM 129 N SER A 11 -7.777 -9.406 0.497 1.00 0.00 N ATOM 130 CA SER A 11 -6.494 -8.947 1.021 1.00 0.00 C ATOM 131 C SER A 11 -5.929 -7.800 0.190 1.00 0.00 C ATOM 132 O SER A 11 -5.758 -6.689 0.688 1.00 0.00 O ATOM 133 CB SER A 11 -5.491 -10.100 1.050 1.00 0.00 C ATOM 134 OG SER A 11 -5.139 -10.438 2.379 1.00 0.00 O ATOM 0 H SER A 11 -7.826 -10.411 0.331 1.00 0.00 H new ATOM 0 HA SER A 11 -6.663 -8.584 2.035 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.918 -10.970 0.552 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.596 -9.821 0.493 1.00 0.00 H new ATOM 0 HG SER A 11 -4.457 -11.142 2.368 1.00 0.00 H new ATOM 140 N SER A 12 -5.632 -8.084 -1.076 1.00 0.00 N ATOM 141 CA SER A 12 -5.076 -7.083 -1.982 1.00 0.00 C ATOM 142 C SER A 12 -6.052 -5.930 -2.198 1.00 0.00 C ATOM 143 O SER A 12 -6.754 -5.882 -3.210 1.00 0.00 O ATOM 144 CB SER A 12 -4.722 -7.724 -3.324 1.00 0.00 C ATOM 145 OG SER A 12 -5.292 -9.018 -3.440 1.00 0.00 O ATOM 0 H SER A 12 -5.768 -9.002 -1.498 1.00 0.00 H new ATOM 0 HA SER A 12 -4.171 -6.682 -1.525 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.079 -7.092 -4.137 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.639 -7.791 -3.424 1.00 0.00 H new ATOM 0 HG SER A 12 -5.052 -9.405 -4.308 1.00 0.00 H new ATOM 151 N ASP A 13 -6.087 -5.002 -1.243 1.00 0.00 N ATOM 152 CA ASP A 13 -6.971 -3.843 -1.322 1.00 0.00 C ATOM 153 C ASP A 13 -6.813 -2.953 -0.094 1.00 0.00 C ATOM 154 O ASP A 13 -6.333 -3.394 0.950 1.00 0.00 O ATOM 155 CB ASP A 13 -8.432 -4.289 -1.454 1.00 0.00 C ATOM 156 CG ASP A 13 -9.263 -3.947 -0.231 1.00 0.00 C ATOM 157 OD1 ASP A 13 -9.790 -2.817 -0.166 1.00 0.00 O ATOM 158 OD2 ASP A 13 -9.384 -4.809 0.664 1.00 0.00 O ATOM 0 H ASP A 13 -5.510 -5.032 -0.402 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.692 -3.270 -2.206 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.874 -3.817 -2.332 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.465 -5.366 -1.621 1.00 0.00 H new ATOM 163 N THR A 14 -7.234 -1.702 -0.227 1.00 0.00 N ATOM 164 CA THR A 14 -7.161 -0.746 0.866 1.00 0.00 C ATOM 165 C THR A 14 -8.488 -0.013 1.011 1.00 0.00 C ATOM 166 O THR A 14 -9.288 0.029 0.073 1.00 0.00 O ATOM 167 CB THR A 14 -6.022 0.272 0.662 1.00 0.00 C ATOM 168 OG1 THR A 14 -6.007 1.216 1.739 1.00 0.00 O ATOM 169 CG2 THR A 14 -6.178 1.008 -0.658 1.00 0.00 C ATOM 0 H THR A 14 -7.632 -1.326 -1.088 1.00 0.00 H new ATOM 0 HA THR A 14 -6.950 -1.305 1.777 1.00 0.00 H new ATOM 0 HB THR A 14 -5.080 -0.276 0.644 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.279 1.858 1.602 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.361 1.720 -0.776 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.157 0.291 -1.479 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.128 1.542 -0.667 1.00 0.00 H new ATOM 177 N CYS A 15 -8.728 0.544 2.194 1.00 0.00 N ATOM 178 CA CYS A 15 -9.973 1.250 2.469 1.00 0.00 C ATOM 179 C CYS A 15 -9.924 2.695 1.991 1.00 0.00 C ATOM 180 O CYS A 15 -9.233 3.532 2.571 1.00 0.00 O ATOM 181 CB CYS A 15 -10.283 1.212 3.965 1.00 0.00 C ATOM 182 SG CYS A 15 -8.837 1.515 5.033 1.00 0.00 S ATOM 0 H CYS A 15 -8.076 0.520 2.978 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.764 0.741 1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -11.047 1.958 4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -10.707 0.239 4.213 1.00 0.00 H new ATOM 187 N CYS A 16 -10.686 2.979 0.940 1.00 0.00 N ATOM 188 CA CYS A 16 -10.761 4.323 0.386 1.00 0.00 C ATOM 189 C CYS A 16 -12.195 4.834 0.465 1.00 0.00 C ATOM 190 O CYS A 16 -13.006 4.587 -0.430 1.00 0.00 O ATOM 191 CB CYS A 16 -10.267 4.343 -1.062 1.00 0.00 C ATOM 192 SG CYS A 16 -10.833 2.946 -2.060 1.00 0.00 S ATOM 0 H CYS A 16 -11.262 2.292 0.454 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.116 4.978 0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.597 5.269 -1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.177 4.356 -1.062 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.545 3.160 -3.309 1.00 0.00 H new ATOM 198 N GLN A 17 -12.504 5.530 1.553 1.00 0.00 N ATOM 199 CA GLN A 17 -13.841 6.065 1.769 1.00 0.00 C ATOM 200 C GLN A 17 -14.115 7.257 0.858 1.00 0.00 C ATOM 201 O GLN A 17 -13.286 8.158 0.729 1.00 0.00 O ATOM 202 CB GLN A 17 -14.010 6.474 3.233 1.00 0.00 C ATOM 203 CG GLN A 17 -15.460 6.648 3.655 1.00 0.00 C ATOM 204 CD GLN A 17 -15.607 7.498 4.901 1.00 0.00 C ATOM 205 OE1 GLN A 17 -15.154 7.119 5.982 1.00 0.00 O ATOM 206 NE2 GLN A 17 -16.243 8.655 4.758 1.00 0.00 N ATOM 0 H GLN A 17 -11.843 5.737 2.302 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.561 5.283 1.526 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.544 5.720 3.868 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -13.476 7.409 3.404 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -16.019 7.106 2.839 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.902 5.668 3.834 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.602 8.930 3.844 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -16.372 9.269 5.562 1.00 0.00 H new ATOM 215 N LEU A 18 -15.288 7.254 0.232 1.00 0.00 N ATOM 216 CA LEU A 18 -15.680 8.334 -0.666 1.00 0.00 C ATOM 217 C LEU A 18 -16.454 9.410 0.093 1.00 0.00 C ATOM 218 O LEU A 18 -16.435 9.446 1.324 1.00 0.00 O ATOM 219 CB LEU A 18 -16.530 7.787 -1.814 1.00 0.00 C ATOM 220 CG LEU A 18 -15.803 6.826 -2.756 1.00 0.00 C ATOM 221 CD1 LEU A 18 -16.533 5.494 -2.827 1.00 0.00 C ATOM 222 CD2 LEU A 18 -15.671 7.438 -4.143 1.00 0.00 C ATOM 0 H LEU A 18 -15.984 6.515 0.331 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.776 8.782 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.395 7.274 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -16.909 8.626 -2.397 1.00 0.00 H new ATOM 0 HG LEU A 18 -14.802 6.648 -2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -16.001 4.823 -3.502 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -16.576 5.049 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -17.546 5.653 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -15.151 6.741 -4.800 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -16.663 7.645 -4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -15.104 8.367 -4.078 1.00 0.00 H new ATOM 234 N THR A 19 -17.133 10.282 -0.646 1.00 0.00 N ATOM 235 CA THR A 19 -17.911 11.354 -0.037 1.00 0.00 C ATOM 236 C THR A 19 -19.354 10.924 0.200 1.00 0.00 C ATOM 237 O THR A 19 -20.074 11.538 0.988 1.00 0.00 O ATOM 238 CB THR A 19 -17.902 12.625 -0.907 1.00 0.00 C ATOM 239 OG1 THR A 19 -18.505 12.355 -2.179 1.00 0.00 O ATOM 240 CG2 THR A 19 -16.482 13.132 -1.111 1.00 0.00 C ATOM 0 H THR A 19 -17.160 10.267 -1.666 1.00 0.00 H new ATOM 0 HA THR A 19 -17.440 11.577 0.920 1.00 0.00 H new ATOM 0 HB THR A 19 -18.475 13.395 -0.390 1.00 0.00 H new ATOM 0 HG1 THR A 19 -18.496 13.169 -2.725 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.501 14.030 -1.728 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.037 13.366 -0.144 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.889 12.364 -1.607 1.00 0.00 H new ATOM 248 N SER A 20 -19.772 9.864 -0.487 1.00 0.00 N ATOM 249 CA SER A 20 -21.131 9.352 -0.349 1.00 0.00 C ATOM 250 C SER A 20 -21.286 8.562 0.948 1.00 0.00 C ATOM 251 O SER A 20 -22.381 8.474 1.505 1.00 0.00 O ATOM 252 CB SER A 20 -21.492 8.471 -1.546 1.00 0.00 C ATOM 253 OG SER A 20 -22.066 9.238 -2.589 1.00 0.00 O ATOM 0 H SER A 20 -19.190 9.344 -1.144 1.00 0.00 H new ATOM 0 HA SER A 20 -21.812 10.203 -0.317 1.00 0.00 H new ATOM 0 HB2 SER A 20 -20.598 7.965 -1.912 1.00 0.00 H new ATOM 0 HB3 SER A 20 -22.192 7.696 -1.233 1.00 0.00 H new ATOM 0 HG SER A 20 -22.286 8.652 -3.343 1.00 0.00 H new ATOM 259 N GLY A 21 -20.183 7.993 1.425 1.00 0.00 N ATOM 260 CA GLY A 21 -20.218 7.223 2.655 1.00 0.00 C ATOM 261 C GLY A 21 -20.009 5.739 2.424 1.00 0.00 C ATOM 262 O GLY A 21 -20.458 4.912 3.219 1.00 0.00 O ATOM 0 H GLY A 21 -19.266 8.051 0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -19.448 7.593 3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -21.178 7.378 3.148 1.00 0.00 H new ATOM 266 N GLU A 22 -19.326 5.400 1.336 1.00 0.00 N ATOM 267 CA GLU A 22 -19.059 4.005 1.005 1.00 0.00 C ATOM 268 C GLU A 22 -17.560 3.724 0.992 1.00 0.00 C ATOM 269 O GLU A 22 -16.780 4.488 0.422 1.00 0.00 O ATOM 270 CB GLU A 22 -19.663 3.654 -0.356 1.00 0.00 C ATOM 271 CG GLU A 22 -21.168 3.852 -0.423 1.00 0.00 C ATOM 272 CD GLU A 22 -21.801 3.110 -1.585 1.00 0.00 C ATOM 273 OE1 GLU A 22 -21.740 1.862 -1.595 1.00 0.00 O ATOM 274 OE2 GLU A 22 -22.354 3.776 -2.484 1.00 0.00 O ATOM 0 H GLU A 22 -18.947 6.072 0.668 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.522 3.384 1.772 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -19.190 4.267 -1.123 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.431 2.615 -0.590 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -21.618 3.511 0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -21.388 4.916 -0.513 1.00 0.00 H new ATOM 281 N TRP A 23 -17.165 2.621 1.620 1.00 0.00 N ATOM 282 CA TRP A 23 -15.759 2.236 1.677 1.00 0.00 C ATOM 283 C TRP A 23 -15.366 1.457 0.425 1.00 0.00 C ATOM 284 O TRP A 23 -15.841 0.343 0.204 1.00 0.00 O ATOM 285 CB TRP A 23 -15.491 1.387 2.922 1.00 0.00 C ATOM 286 CG TRP A 23 -15.764 2.107 4.208 1.00 0.00 C ATOM 287 CD1 TRP A 23 -16.959 2.196 4.862 1.00 0.00 C ATOM 288 CD2 TRP A 23 -14.819 2.839 4.997 1.00 0.00 C ATOM 289 NE1 TRP A 23 -16.815 2.940 6.010 1.00 0.00 N ATOM 290 CE2 TRP A 23 -15.511 3.347 6.114 1.00 0.00 C ATOM 291 CE3 TRP A 23 -13.455 3.116 4.867 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -14.883 4.111 7.094 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -12.834 3.876 5.841 1.00 0.00 C ATOM 294 CH2 TRP A 23 -13.548 4.366 6.941 1.00 0.00 C ATOM 0 H TRP A 23 -17.798 1.978 2.096 1.00 0.00 H new ATOM 0 HA TRP A 23 -15.157 3.143 1.729 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -16.108 0.489 2.879 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -14.451 1.060 2.912 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -17.883 1.748 4.527 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -17.558 3.154 6.675 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -12.896 2.743 4.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -15.431 4.489 7.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.780 4.095 5.752 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.034 4.958 7.684 1.00 0.00 H new ATOM 305 N GLY A 24 -14.500 2.049 -0.391 1.00 0.00 N ATOM 306 CA GLY A 24 -14.067 1.389 -1.610 1.00 0.00 C ATOM 307 C GLY A 24 -12.814 0.559 -1.411 1.00 0.00 C ATOM 308 O GLY A 24 -12.104 0.723 -0.417 1.00 0.00 O ATOM 0 H GLY A 24 -14.091 2.970 -0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.869 0.748 -1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.883 2.139 -2.379 1.00 0.00 H new ATOM 312 N CYS A 25 -12.540 -0.330 -2.361 1.00 0.00 N ATOM 313 CA CYS A 25 -11.361 -1.188 -2.294 1.00 0.00 C ATOM 314 C CYS A 25 -10.339 -0.771 -3.348 1.00 0.00 C ATOM 315 O CYS A 25 -10.480 -1.099 -4.526 1.00 0.00 O ATOM 316 CB CYS A 25 -11.755 -2.654 -2.494 1.00 0.00 C ATOM 317 SG CYS A 25 -13.483 -3.030 -2.047 1.00 0.00 S ATOM 0 H CYS A 25 -13.119 -0.475 -3.188 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.911 -1.078 -1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -11.595 -2.923 -3.538 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -11.092 -3.281 -1.898 1.00 0.00 H new ATOM 322 N CYS A 26 -9.314 -0.041 -2.917 1.00 0.00 N ATOM 323 CA CYS A 26 -8.273 0.428 -3.829 1.00 0.00 C ATOM 324 C CYS A 26 -7.054 -0.495 -3.794 1.00 0.00 C ATOM 325 O CYS A 26 -6.749 -1.088 -2.762 1.00 0.00 O ATOM 326 CB CYS A 26 -7.866 1.861 -3.468 1.00 0.00 C ATOM 327 SG CYS A 26 -6.138 2.263 -3.829 1.00 0.00 S ATOM 0 H CYS A 26 -9.181 0.238 -1.945 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.675 0.416 -4.842 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.508 2.555 -4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -8.049 2.021 -2.405 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.377 1.274 -3.465 1.00 0.00 H new ATOM 333 N PRO A 27 -6.341 -0.631 -4.928 1.00 0.00 N ATOM 334 CA PRO A 27 -5.155 -1.491 -5.014 1.00 0.00 C ATOM 335 C PRO A 27 -4.136 -1.196 -3.915 1.00 0.00 C ATOM 336 O PRO A 27 -4.171 -0.138 -3.287 1.00 0.00 O ATOM 337 CB PRO A 27 -4.570 -1.157 -6.388 1.00 0.00 C ATOM 338 CG PRO A 27 -5.730 -0.673 -7.186 1.00 0.00 C ATOM 339 CD PRO A 27 -6.634 0.033 -6.214 1.00 0.00 C ATOM 0 HA PRO A 27 -5.410 -2.543 -4.888 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.795 -0.394 -6.313 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.112 -2.033 -6.847 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.405 0.002 -7.978 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.247 -1.503 -7.667 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.422 1.101 -6.172 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.683 -0.073 -6.491 1.00 0.00 H new ATOM 347 N ILE A 28 -3.229 -2.141 -3.695 1.00 0.00 N ATOM 348 CA ILE A 28 -2.193 -1.998 -2.684 1.00 0.00 C ATOM 349 C ILE A 28 -0.863 -2.538 -3.214 1.00 0.00 C ATOM 350 O ILE A 28 -0.825 -3.152 -4.280 1.00 0.00 O ATOM 351 CB ILE A 28 -2.571 -2.735 -1.379 1.00 0.00 C ATOM 352 CG1 ILE A 28 -2.818 -4.220 -1.646 1.00 0.00 C ATOM 353 CG2 ILE A 28 -3.790 -2.092 -0.740 1.00 0.00 C ATOM 354 CD1 ILE A 28 -2.592 -5.096 -0.431 1.00 0.00 C ATOM 0 H ILE A 28 -3.192 -3.021 -4.209 1.00 0.00 H new ATOM 0 HA ILE A 28 -2.093 -0.936 -2.459 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.735 -2.652 -0.684 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.842 -4.353 -1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -2.161 -4.551 -2.450 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -4.043 -2.623 0.178 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.572 -1.050 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.632 -2.141 -1.431 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.785 -6.137 -0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.561 -4.992 -0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.267 -4.791 0.368 1.00 0.00 H new ATOM 366 N PRO A 29 0.247 -2.324 -2.486 1.00 0.00 N ATOM 367 CA PRO A 29 1.566 -2.795 -2.897 1.00 0.00 C ATOM 368 C PRO A 29 1.742 -4.265 -2.561 1.00 0.00 C ATOM 369 O PRO A 29 2.230 -4.610 -1.483 1.00 0.00 O ATOM 370 CB PRO A 29 2.530 -1.927 -2.069 1.00 0.00 C ATOM 371 CG PRO A 29 1.662 -0.957 -1.329 1.00 0.00 C ATOM 372 CD PRO A 29 0.329 -1.619 -1.209 1.00 0.00 C ATOM 0 HA PRO A 29 1.732 -2.711 -3.971 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.113 -2.537 -1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.240 -1.407 -2.712 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.077 -0.731 -0.347 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.583 -0.012 -1.867 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.283 -2.300 -0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.479 -0.898 -1.084 1.00 0.00 H new ATOM 380 N GLU A 30 1.307 -5.130 -3.472 1.00 0.00 N ATOM 381 CA GLU A 30 1.385 -6.563 -3.247 1.00 0.00 C ATOM 382 C GLU A 30 0.604 -6.901 -1.975 1.00 0.00 C ATOM 383 O GLU A 30 -0.626 -6.834 -1.978 1.00 0.00 O ATOM 384 CB GLU A 30 2.849 -7.015 -3.160 1.00 0.00 C ATOM 385 CG GLU A 30 3.020 -8.510 -2.940 1.00 0.00 C ATOM 386 CD GLU A 30 3.228 -9.269 -4.236 1.00 0.00 C ATOM 387 OE1 GLU A 30 3.591 -8.633 -5.248 1.00 0.00 O ATOM 388 OE2 GLU A 30 3.027 -10.502 -4.239 1.00 0.00 O ATOM 0 H GLU A 30 0.899 -4.862 -4.368 1.00 0.00 H new ATOM 0 HA GLU A 30 0.940 -7.101 -4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.362 -6.732 -4.079 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.337 -6.480 -2.345 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.872 -8.682 -2.282 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.139 -8.902 -2.431 1.00 0.00 H new ATOM 395 N ALA A 31 1.307 -7.225 -0.888 1.00 0.00 N ATOM 396 CA ALA A 31 0.656 -7.532 0.384 1.00 0.00 C ATOM 397 C ALA A 31 1.670 -8.019 1.415 1.00 0.00 C ATOM 398 O ALA A 31 2.874 -8.036 1.156 1.00 0.00 O ATOM 399 CB ALA A 31 -0.439 -8.576 0.199 1.00 0.00 C ATOM 0 H ALA A 31 2.325 -7.281 -0.864 1.00 0.00 H new ATOM 0 HA ALA A 31 0.202 -6.611 0.750 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.907 -8.786 1.161 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.189 -8.197 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.004 -9.492 -0.201 1.00 0.00 H new ATOM 405 N VAL A 32 1.172 -8.427 2.576 1.00 0.00 N ATOM 406 CA VAL A 32 2.028 -8.932 3.643 1.00 0.00 C ATOM 407 C VAL A 32 1.835 -10.439 3.811 1.00 0.00 C ATOM 408 O VAL A 32 0.936 -10.891 4.522 1.00 0.00 O ATOM 409 CB VAL A 32 1.747 -8.214 4.983 1.00 0.00 C ATOM 410 CG1 VAL A 32 0.253 -8.150 5.263 1.00 0.00 C ATOM 411 CG2 VAL A 32 2.484 -8.896 6.128 1.00 0.00 C ATOM 0 H VAL A 32 0.178 -8.418 2.803 1.00 0.00 H new ATOM 0 HA VAL A 32 3.061 -8.730 3.360 1.00 0.00 H new ATOM 0 HB VAL A 32 2.118 -7.192 4.902 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.082 -7.640 6.211 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.244 -7.603 4.462 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.151 -9.161 5.317 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.271 -8.373 7.060 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.153 -9.931 6.209 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.557 -8.872 5.936 1.00 0.00 H new ATOM 421 N CYS A 33 2.678 -11.213 3.135 1.00 0.00 N ATOM 422 CA CYS A 33 2.594 -12.668 3.195 1.00 0.00 C ATOM 423 C CYS A 33 3.920 -13.281 3.628 1.00 0.00 C ATOM 424 O CYS A 33 4.942 -12.598 3.696 1.00 0.00 O ATOM 425 CB CYS A 33 2.187 -13.225 1.830 1.00 0.00 C ATOM 426 SG CYS A 33 2.634 -12.163 0.437 1.00 0.00 S ATOM 0 H CYS A 33 3.426 -10.858 2.540 1.00 0.00 H new ATOM 0 HA CYS A 33 1.839 -12.931 3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.654 -14.201 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.109 -13.383 1.821 1.00 0.00 H new ATOM 0 HG CYS A 33 2.251 -12.720 -0.674 1.00 0.00 H new ATOM 432 N CYS A 34 3.895 -14.580 3.914 1.00 0.00 N ATOM 433 CA CYS A 34 5.090 -15.299 4.335 1.00 0.00 C ATOM 434 C CYS A 34 5.309 -16.531 3.462 1.00 0.00 C ATOM 435 O CYS A 34 4.399 -16.976 2.763 1.00 0.00 O ATOM 436 CB CYS A 34 4.975 -15.710 5.803 1.00 0.00 C ATOM 437 SG CYS A 34 6.409 -15.238 6.824 1.00 0.00 S ATOM 0 H CYS A 34 3.055 -15.157 3.861 1.00 0.00 H new ATOM 0 HA CYS A 34 5.947 -14.635 4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.077 -15.259 6.226 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.844 -16.791 5.857 1.00 0.00 H new ATOM 442 N SER A 35 6.522 -17.075 3.503 1.00 0.00 N ATOM 443 CA SER A 35 6.857 -18.253 2.712 1.00 0.00 C ATOM 444 C SER A 35 6.181 -19.501 3.273 1.00 0.00 C ATOM 445 O SER A 35 6.768 -20.230 4.073 1.00 0.00 O ATOM 446 CB SER A 35 8.373 -18.451 2.673 1.00 0.00 C ATOM 447 OG SER A 35 8.986 -17.934 3.844 1.00 0.00 O ATOM 0 H SER A 35 7.288 -16.719 4.075 1.00 0.00 H new ATOM 0 HA SER A 35 6.492 -18.093 1.698 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.602 -19.512 2.577 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.785 -17.955 1.794 1.00 0.00 H new ATOM 0 HG SER A 35 9.955 -18.074 3.795 1.00 0.00 H new ATOM 453 N ASP A 36 4.945 -19.742 2.844 1.00 0.00 N ATOM 454 CA ASP A 36 4.189 -20.904 3.298 1.00 0.00 C ATOM 455 C ASP A 36 3.010 -21.186 2.371 1.00 0.00 C ATOM 456 O ASP A 36 2.952 -20.674 1.252 1.00 0.00 O ATOM 457 CB ASP A 36 3.689 -20.689 4.728 1.00 0.00 C ATOM 458 CG ASP A 36 3.680 -21.973 5.535 1.00 0.00 C ATOM 459 OD1 ASP A 36 4.587 -22.808 5.333 1.00 0.00 O ATOM 460 OD2 ASP A 36 2.765 -22.146 6.368 1.00 0.00 O ATOM 0 H ASP A 36 4.446 -19.147 2.182 1.00 0.00 H new ATOM 0 HA ASP A 36 4.855 -21.767 3.280 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.323 -19.955 5.225 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.682 -20.274 4.699 1.00 0.00 H new ATOM 465 N HIS A 37 2.074 -22.004 2.842 1.00 0.00 N ATOM 466 CA HIS A 37 0.897 -22.360 2.055 1.00 0.00 C ATOM 467 C HIS A 37 -0.336 -21.587 2.525 1.00 0.00 C ATOM 468 O HIS A 37 -0.219 -20.487 3.067 1.00 0.00 O ATOM 469 CB HIS A 37 0.639 -23.866 2.150 1.00 0.00 C ATOM 470 CG HIS A 37 0.322 -24.504 0.834 1.00 0.00 C ATOM 471 ND1 HIS A 37 1.288 -25.019 -0.005 1.00 0.00 N ATOM 472 CD2 HIS A 37 -0.862 -24.711 0.212 1.00 0.00 C ATOM 473 CE1 HIS A 37 0.712 -25.513 -1.086 1.00 0.00 C ATOM 474 NE2 HIS A 37 -0.593 -25.340 -0.978 1.00 0.00 N ATOM 0 H HIS A 37 2.107 -22.434 3.766 1.00 0.00 H new ATOM 0 HA HIS A 37 1.090 -22.092 1.016 1.00 0.00 H new ATOM 0 HB2 HIS A 37 1.517 -24.350 2.577 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.188 -24.042 2.838 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -1.837 -24.433 0.583 1.00 0.00 H new ATOM 0 HE1 HIS A 37 1.221 -25.979 -1.917 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.288 -25.627 -1.667 1.00 0.00 H new ATOM 483 N GLN A 38 -1.512 -22.173 2.311 1.00 0.00 N ATOM 484 CA GLN A 38 -2.773 -21.552 2.709 1.00 0.00 C ATOM 485 C GLN A 38 -2.969 -20.206 2.010 1.00 0.00 C ATOM 486 O GLN A 38 -3.314 -20.160 0.828 1.00 0.00 O ATOM 487 CB GLN A 38 -2.826 -21.381 4.229 1.00 0.00 C ATOM 488 CG GLN A 38 -3.043 -22.686 4.977 1.00 0.00 C ATOM 489 CD GLN A 38 -4.199 -22.613 5.956 1.00 0.00 C ATOM 490 OE1 GLN A 38 -5.016 -23.529 6.038 1.00 0.00 O ATOM 491 NE2 GLN A 38 -4.274 -21.518 6.703 1.00 0.00 N ATOM 0 H GLN A 38 -1.618 -23.082 1.861 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.586 -22.210 2.403 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.895 -20.927 4.569 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.629 -20.689 4.481 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.230 -23.485 4.259 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -2.132 -22.948 5.515 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.574 -20.783 6.602 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.031 -21.412 7.378 1.00 0.00 H new ATOM 500 N HIS A 39 -2.755 -19.114 2.739 1.00 0.00 N ATOM 501 CA HIS A 39 -2.917 -17.778 2.177 1.00 0.00 C ATOM 502 C HIS A 39 -2.067 -16.759 2.929 1.00 0.00 C ATOM 503 O HIS A 39 -1.236 -17.121 3.762 1.00 0.00 O ATOM 504 CB HIS A 39 -4.387 -17.361 2.221 1.00 0.00 C ATOM 505 CG HIS A 39 -4.895 -16.814 0.923 1.00 0.00 C ATOM 506 ND1 HIS A 39 -4.088 -16.173 0.007 1.00 0.00 N ATOM 507 CD2 HIS A 39 -6.139 -16.817 0.387 1.00 0.00 C ATOM 508 CE1 HIS A 39 -4.812 -15.804 -1.033 1.00 0.00 C ATOM 509 NE2 HIS A 39 -6.060 -16.183 -0.829 1.00 0.00 N ATOM 0 H HIS A 39 -2.470 -19.129 3.718 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.582 -17.806 1.140 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.992 -18.222 2.504 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.519 -16.609 2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.028 -17.239 0.833 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.445 -15.281 -1.904 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -6.839 -16.030 -1.470 1.00 0.00 H new ATOM 518 N CYS A 40 -2.285 -15.483 2.629 1.00 0.00 N ATOM 519 CA CYS A 40 -1.543 -14.406 3.273 1.00 0.00 C ATOM 520 C CYS A 40 -2.322 -13.846 4.460 1.00 0.00 C ATOM 521 O CYS A 40 -3.314 -14.431 4.895 1.00 0.00 O ATOM 522 CB CYS A 40 -1.251 -13.290 2.268 1.00 0.00 C ATOM 523 SG CYS A 40 -2.691 -12.279 1.850 1.00 0.00 S ATOM 0 H CYS A 40 -2.971 -15.169 1.942 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.600 -14.813 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.472 -12.644 2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.854 -13.733 1.355 1.00 0.00 H new ATOM 0 HG CYS A 40 -2.344 -11.362 0.996 1.00 0.00 H new ATOM 529 N CYS A 41 -1.867 -12.710 4.978 1.00 0.00 N ATOM 530 CA CYS A 41 -2.523 -12.072 6.112 1.00 0.00 C ATOM 531 C CYS A 41 -2.990 -10.664 5.748 1.00 0.00 C ATOM 532 O CYS A 41 -2.286 -9.929 5.055 1.00 0.00 O ATOM 533 CB CYS A 41 -1.576 -12.015 7.312 1.00 0.00 C ATOM 534 SG CYS A 41 -0.511 -13.482 7.492 1.00 0.00 S ATOM 0 H CYS A 41 -1.047 -12.213 4.630 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.396 -12.668 6.377 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.945 -11.131 7.221 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.166 -11.894 8.221 1.00 0.00 H new ATOM 539 N PRO A 42 -4.191 -10.269 6.209 1.00 0.00 N ATOM 540 CA PRO A 42 -4.750 -8.941 5.926 1.00 0.00 C ATOM 541 C PRO A 42 -3.829 -7.813 6.382 1.00 0.00 C ATOM 542 O PRO A 42 -2.844 -8.048 7.082 1.00 0.00 O ATOM 543 CB PRO A 42 -6.056 -8.918 6.726 1.00 0.00 C ATOM 544 CG PRO A 42 -6.406 -10.350 6.936 1.00 0.00 C ATOM 545 CD PRO A 42 -5.100 -11.083 7.038 1.00 0.00 C ATOM 0 HA PRO A 42 -4.889 -8.783 4.857 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -5.927 -8.400 7.676 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -6.843 -8.395 6.182 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -6.998 -10.478 7.842 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -7.004 -10.731 6.108 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.754 -11.148 8.070 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -5.181 -12.104 6.664 1.00 0.00 H new ATOM 553 N GLN A 43 -4.158 -6.589 5.980 1.00 0.00 N ATOM 554 CA GLN A 43 -3.363 -5.422 6.347 1.00 0.00 C ATOM 555 C GLN A 43 -3.302 -5.259 7.862 1.00 0.00 C ATOM 556 O GLN A 43 -4.331 -5.260 8.538 1.00 0.00 O ATOM 557 CB GLN A 43 -3.948 -4.160 5.710 1.00 0.00 C ATOM 558 CG GLN A 43 -2.941 -3.030 5.561 1.00 0.00 C ATOM 559 CD GLN A 43 -3.318 -1.803 6.368 1.00 0.00 C ATOM 560 OE1 GLN A 43 -2.874 -1.633 7.503 1.00 0.00 O ATOM 561 NE2 GLN A 43 -4.140 -0.939 5.783 1.00 0.00 N ATOM 0 H GLN A 43 -4.970 -6.380 5.400 1.00 0.00 H new ATOM 0 HA GLN A 43 -2.350 -5.573 5.975 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.348 -4.411 4.728 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.785 -3.812 6.315 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -1.958 -3.380 5.877 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -2.859 -2.757 4.509 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -4.484 -1.121 4.840 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.427 -0.094 6.277 1.00 0.00 H new ATOM 570 N GLY A 44 -2.089 -5.121 8.389 1.00 0.00 N ATOM 571 CA GLY A 44 -1.917 -4.960 9.821 1.00 0.00 C ATOM 572 C GLY A 44 -1.539 -6.258 10.506 1.00 0.00 C ATOM 573 O GLY A 44 -1.306 -6.285 11.715 1.00 0.00 O ATOM 0 H GLY A 44 -1.223 -5.118 7.850 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.145 -4.214 10.010 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.841 -4.579 10.255 1.00 0.00 H new ATOM 577 N TYR A 45 -1.477 -7.338 9.732 1.00 0.00 N ATOM 578 CA TYR A 45 -1.123 -8.645 10.272 1.00 0.00 C ATOM 579 C TYR A 45 0.237 -9.098 9.755 1.00 0.00 C ATOM 580 O TYR A 45 0.770 -8.535 8.799 1.00 0.00 O ATOM 581 CB TYR A 45 -2.185 -9.685 9.905 1.00 0.00 C ATOM 582 CG TYR A 45 -3.555 -9.388 10.472 1.00 0.00 C ATOM 583 CD1 TYR A 45 -4.343 -8.368 9.951 1.00 0.00 C ATOM 584 CD2 TYR A 45 -4.061 -10.130 11.533 1.00 0.00 C ATOM 585 CE1 TYR A 45 -5.594 -8.096 10.471 1.00 0.00 C ATOM 586 CE2 TYR A 45 -5.311 -9.864 12.058 1.00 0.00 C ATOM 587 CZ TYR A 45 -6.074 -8.847 11.524 1.00 0.00 C ATOM 588 OH TYR A 45 -7.319 -8.581 12.044 1.00 0.00 O ATOM 0 H TYR A 45 -1.667 -7.333 8.730 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.073 -8.554 11.357 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.258 -9.748 8.819 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -1.860 -10.663 10.260 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.971 -7.778 9.126 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -3.467 -10.928 11.954 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.193 -7.299 10.055 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -5.689 -10.450 12.883 1.00 0.00 H new ATOM 0 HH TYR A 45 -7.506 -9.201 12.779 1.00 0.00 H new ATOM 598 N THR A 46 0.790 -10.123 10.393 1.00 0.00 N ATOM 599 CA THR A 46 2.089 -10.661 10.001 1.00 0.00 C ATOM 600 C THR A 46 2.147 -12.169 10.233 1.00 0.00 C ATOM 601 O THR A 46 1.227 -12.752 10.805 1.00 0.00 O ATOM 602 CB THR A 46 3.235 -9.983 10.777 1.00 0.00 C ATOM 603 OG1 THR A 46 4.494 -10.306 10.177 1.00 0.00 O ATOM 604 CG2 THR A 46 3.237 -10.417 12.236 1.00 0.00 C ATOM 0 H THR A 46 0.359 -10.599 11.185 1.00 0.00 H new ATOM 0 HA THR A 46 2.214 -10.455 8.938 1.00 0.00 H new ATOM 0 HB THR A 46 3.079 -8.905 10.736 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.216 -9.869 10.676 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.055 -9.924 12.761 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.290 -10.140 12.699 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.367 -11.498 12.294 1.00 0.00 H new ATOM 612 N CYS A 47 3.235 -12.793 9.794 1.00 0.00 N ATOM 613 CA CYS A 47 3.407 -14.232 9.966 1.00 0.00 C ATOM 614 C CYS A 47 4.228 -14.527 11.217 1.00 0.00 C ATOM 615 O CYS A 47 5.029 -13.699 11.653 1.00 0.00 O ATOM 616 CB CYS A 47 4.085 -14.843 8.737 1.00 0.00 C ATOM 617 SG CYS A 47 5.621 -14.004 8.233 1.00 0.00 S ATOM 0 H CYS A 47 4.008 -12.328 9.318 1.00 0.00 H new ATOM 0 HA CYS A 47 2.421 -14.682 10.081 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.307 -15.890 8.942 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.384 -14.824 7.903 1.00 0.00 H new ATOM 622 N VAL A 48 4.025 -15.707 11.794 1.00 0.00 N ATOM 623 CA VAL A 48 4.748 -16.101 12.995 1.00 0.00 C ATOM 624 C VAL A 48 5.265 -17.526 12.868 1.00 0.00 C ATOM 625 O VAL A 48 5.137 -18.148 11.814 1.00 0.00 O ATOM 626 CB VAL A 48 3.857 -15.999 14.250 1.00 0.00 C ATOM 627 CG1 VAL A 48 3.542 -14.546 14.566 1.00 0.00 C ATOM 628 CG2 VAL A 48 2.580 -16.803 14.065 1.00 0.00 C ATOM 0 H VAL A 48 3.366 -16.405 11.449 1.00 0.00 H new ATOM 0 HA VAL A 48 5.588 -15.415 13.103 1.00 0.00 H new ATOM 0 HB VAL A 48 4.403 -16.418 15.095 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.913 -14.495 15.454 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.470 -14.004 14.747 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.017 -14.096 13.723 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.964 -16.719 14.960 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.028 -16.417 13.208 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.831 -17.850 13.894 1.00 0.00 H new ATOM 638 N ALA A 49 5.843 -18.038 13.950 1.00 0.00 N ATOM 639 CA ALA A 49 6.376 -19.395 13.965 1.00 0.00 C ATOM 640 C ALA A 49 5.368 -20.376 13.384 1.00 0.00 C ATOM 641 O ALA A 49 5.714 -21.234 12.571 1.00 0.00 O ATOM 642 CB ALA A 49 6.733 -19.797 15.385 1.00 0.00 C ATOM 0 H ALA A 49 5.954 -17.532 14.829 1.00 0.00 H new ATOM 0 HA ALA A 49 7.275 -19.419 13.349 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.130 -20.812 15.387 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.484 -19.113 15.779 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.841 -19.755 16.010 1.00 0.00 H new ATOM 648 N GLU A 50 4.118 -20.238 13.810 1.00 0.00 N ATOM 649 CA GLU A 50 3.048 -21.105 13.338 1.00 0.00 C ATOM 650 C GLU A 50 2.627 -20.729 11.923 1.00 0.00 C ATOM 651 O GLU A 50 2.917 -19.630 11.449 1.00 0.00 O ATOM 652 CB GLU A 50 1.843 -21.038 14.280 1.00 0.00 C ATOM 653 CG GLU A 50 2.186 -20.581 15.688 1.00 0.00 C ATOM 654 CD GLU A 50 2.865 -21.665 16.503 1.00 0.00 C ATOM 655 OE1 GLU A 50 2.207 -22.685 16.798 1.00 0.00 O ATOM 656 OE2 GLU A 50 4.054 -21.495 16.845 1.00 0.00 O ATOM 0 H GLU A 50 3.821 -19.532 14.483 1.00 0.00 H new ATOM 0 HA GLU A 50 3.427 -22.127 13.326 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.102 -20.359 13.858 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.379 -22.023 14.331 1.00 0.00 H new ATOM 0 HG2 GLU A 50 2.838 -19.709 15.634 1.00 0.00 H new ATOM 0 HG3 GLU A 50 1.275 -20.266 16.196 1.00 0.00 H new ATOM 663 N GLY A 51 1.937 -21.647 11.255 1.00 0.00 N ATOM 664 CA GLY A 51 1.483 -21.393 9.901 1.00 0.00 C ATOM 665 C GLY A 51 0.223 -20.552 9.863 1.00 0.00 C ATOM 666 O GLY A 51 -0.555 -20.632 8.912 1.00 0.00 O ATOM 0 H GLY A 51 1.684 -22.562 11.627 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.272 -20.886 9.345 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.298 -22.342 9.398 1.00 0.00 H new ATOM 670 N GLN A 52 0.018 -19.744 10.900 1.00 0.00 N ATOM 671 CA GLN A 52 -1.162 -18.888 10.976 1.00 0.00 C ATOM 672 C GLN A 52 -0.782 -17.419 10.812 1.00 0.00 C ATOM 673 O GLN A 52 0.387 -17.088 10.617 1.00 0.00 O ATOM 674 CB GLN A 52 -1.896 -19.089 12.308 1.00 0.00 C ATOM 675 CG GLN A 52 -1.234 -20.099 13.233 1.00 0.00 C ATOM 676 CD GLN A 52 -2.084 -21.337 13.455 1.00 0.00 C ATOM 677 OE1 GLN A 52 -3.279 -21.347 13.158 1.00 0.00 O ATOM 678 NE2 GLN A 52 -1.469 -22.390 13.981 1.00 0.00 N ATOM 0 H GLN A 52 0.651 -19.664 11.696 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.828 -19.170 10.161 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.963 -18.130 12.822 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.916 -19.413 12.103 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.273 -20.394 12.813 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.030 -19.626 14.194 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -0.477 -22.338 14.212 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -1.989 -23.250 14.154 1.00 0.00 H new ATOM 687 N CYS A 53 -1.781 -16.545 10.891 1.00 0.00 N ATOM 688 CA CYS A 53 -1.555 -15.109 10.751 1.00 0.00 C ATOM 689 C CYS A 53 -1.877 -14.378 12.050 1.00 0.00 C ATOM 690 O CYS A 53 -2.970 -14.519 12.599 1.00 0.00 O ATOM 691 CB CYS A 53 -2.408 -14.546 9.613 1.00 0.00 C ATOM 692 SG CYS A 53 -1.809 -14.977 7.946 1.00 0.00 S ATOM 0 H CYS A 53 -2.754 -16.805 11.051 1.00 0.00 H new ATOM 0 HA CYS A 53 -0.501 -14.954 10.519 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.429 -14.910 9.725 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -2.445 -13.460 9.704 1.00 0.00 H new ATOM 697 N GLN A 54 -0.920 -13.592 12.532 1.00 0.00 N ATOM 698 CA GLN A 54 -1.101 -12.831 13.763 1.00 0.00 C ATOM 699 C GLN A 54 -1.173 -11.340 13.461 1.00 0.00 C ATOM 700 O GLN A 54 -1.159 -10.937 12.303 1.00 0.00 O ATOM 701 CB GLN A 54 0.041 -13.112 14.742 1.00 0.00 C ATOM 702 CG GLN A 54 -0.435 -13.446 16.144 1.00 0.00 C ATOM 703 CD GLN A 54 0.227 -12.592 17.208 1.00 0.00 C ATOM 704 OE1 GLN A 54 0.216 -11.364 17.131 1.00 0.00 O ATOM 705 NE2 GLN A 54 0.810 -13.241 18.210 1.00 0.00 N ATOM 0 H GLN A 54 -0.010 -13.465 12.088 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.039 -13.143 14.222 1.00 0.00 H new ATOM 0 HB2 GLN A 54 0.639 -13.940 14.363 1.00 0.00 H new ATOM 0 HB3 GLN A 54 0.694 -12.241 14.786 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.515 -13.312 16.197 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.233 -14.497 16.351 1.00 0.00 H new ATOM 0 HE21 GLN A 54 0.795 -14.261 18.234 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.272 -12.720 18.955 1.00 0.00 H new ATOM 714 N LYS A 55 -1.250 -10.524 14.507 1.00 0.00 N ATOM 715 CA LYS A 55 -1.326 -9.078 14.338 1.00 0.00 C ATOM 716 C LYS A 55 0.057 -8.481 14.093 1.00 0.00 C ATOM 717 O LYS A 55 0.397 -8.116 12.967 1.00 0.00 O ATOM 718 CB LYS A 55 -1.966 -8.428 15.567 1.00 0.00 C ATOM 719 CG LYS A 55 -3.380 -7.923 15.321 1.00 0.00 C ATOM 720 CD LYS A 55 -3.410 -6.858 14.234 1.00 0.00 C ATOM 721 CE LYS A 55 -4.650 -5.984 14.337 1.00 0.00 C ATOM 722 NZ LYS A 55 -5.822 -6.734 14.870 1.00 0.00 N ATOM 0 H LYS A 55 -1.261 -10.838 15.477 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.947 -8.876 13.466 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.984 -9.151 16.382 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.343 -7.595 15.893 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.020 -8.757 15.033 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.787 -7.513 16.245 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.519 -6.235 14.310 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.382 -7.336 13.255 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.440 -5.133 14.984 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.893 -5.584 13.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.699 -6.244 14.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.827 -7.696 14.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.759 -6.786 15.907 1.00 0.00 H new TER 736 LYS A 55