USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=17 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 51 SER OG : rot -92:sc= 0.0342 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -7.04! C(o=-8.9!,f=-7!) USER MOD Set 2.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 34 LYS NZ :NH3+ 148:sc= 0.0765 (180deg=-1.73) USER MOD Set 2.3: A 35 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 33 ASN : amide:sc= -2.39 K(o=-3.8,f=-6.4!) USER MOD Set 3.2: A 36 ASN : amide:sc= -1.39 K(o=-3.8,f=-6.6) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0657 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= -0.465 (180deg=-0.564) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.827 USER MOD Single : A 26 SER OG : rot 75:sc= 1.18 USER MOD Single : A 28 ASN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= -0.236 (180deg=-0.725) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.902 USER MOD Single : A 31 TYR OH : rot 113:sc= -0.749! USER MOD Single : A 39 ASN : amide:sc= -2.6 K(o=-2.6,f=-7.2!) USER MOD Single : A 44 SER OG : rot -67:sc= 1.23 USER MOD Single : A 45 ASN : amide:sc= -0.605 X(o=-0.61,f=-0.25) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -38:sc= 0.931 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 1.850 10.089 -3.648 1.00 0.00 N ATOM 59 CA SER A 5 2.751 8.947 -3.761 1.00 0.00 C ATOM 60 C SER A 5 2.673 8.086 -2.503 1.00 0.00 C ATOM 61 O SER A 5 1.758 8.239 -1.691 1.00 0.00 O ATOM 62 CB SER A 5 4.181 9.387 -4.041 1.00 0.00 C ATOM 63 OG SER A 5 4.914 8.377 -4.712 1.00 0.00 O ATOM 0 HA SER A 5 2.430 8.345 -4.611 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.172 10.294 -4.646 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.677 9.635 -3.102 1.00 0.00 H new ATOM 0 HG SER A 5 5.827 8.691 -4.879 1.00 0.00 H new ATOM 69 N VAL A 6 3.489 7.036 -2.480 1.00 0.00 N ATOM 70 CA VAL A 6 3.330 5.968 -1.499 1.00 0.00 C ATOM 71 C VAL A 6 4.692 5.411 -1.100 1.00 0.00 C ATOM 72 O VAL A 6 5.577 5.228 -1.932 1.00 0.00 O ATOM 73 CB VAL A 6 2.360 4.891 -2.026 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.913 3.924 -0.935 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.161 5.507 -2.727 1.00 0.00 C ATOM 0 H VAL A 6 4.265 6.902 -3.128 1.00 0.00 H new ATOM 0 HA VAL A 6 2.879 6.368 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 6 2.919 4.312 -2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.232 3.187 -1.359 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.784 3.417 -0.519 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.404 4.477 -0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.502 4.716 -3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.618 6.144 -2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.501 6.104 -3.573 1.00 0.00 H new ATOM 85 N ASP A 7 4.870 5.230 0.206 1.00 0.00 N ATOM 86 CA ASP A 7 6.155 4.809 0.744 1.00 0.00 C ATOM 87 C ASP A 7 6.149 3.310 1.030 1.00 0.00 C ATOM 88 O ASP A 7 5.489 2.847 1.962 1.00 0.00 O ATOM 89 CB ASP A 7 6.581 5.671 1.930 1.00 0.00 C ATOM 90 CG ASP A 7 7.880 5.216 2.568 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.913 4.207 3.288 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.903 5.871 2.270 1.00 0.00 O ATOM 0 H ASP A 7 4.142 5.368 0.907 1.00 0.00 H new ATOM 0 HA ASP A 7 6.926 4.972 -0.010 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.689 6.704 1.599 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.791 5.658 2.681 1.00 0.00 H new ATOM 97 N CYS A 8 6.687 2.552 0.080 1.00 0.00 N ATOM 98 CA CYS A 8 6.587 1.098 0.116 1.00 0.00 C ATOM 99 C CYS A 8 7.977 0.479 0.017 1.00 0.00 C ATOM 100 O CYS A 8 8.173 -0.570 -0.588 1.00 0.00 O ATOM 101 CB CYS A 8 5.651 0.578 -0.971 1.00 0.00 C ATOM 102 SG CYS A 8 3.993 1.298 -0.950 1.00 0.00 S ATOM 0 H CYS A 8 7.196 2.920 -0.723 1.00 0.00 H new ATOM 0 HA CYS A 8 6.151 0.800 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.104 0.771 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.564 -0.504 -0.869 1.00 0.00 H new ATOM 107 N SER A 9 8.956 1.209 0.551 1.00 0.00 N ATOM 108 CA SER A 9 10.346 0.780 0.473 1.00 0.00 C ATOM 109 C SER A 9 10.683 -0.134 1.651 1.00 0.00 C ATOM 110 O SER A 9 11.294 0.291 2.632 1.00 0.00 O ATOM 111 CB SER A 9 11.298 1.962 0.390 1.00 0.00 C ATOM 112 OG SER A 9 12.600 1.557 0.004 1.00 0.00 O ATOM 0 H SER A 9 8.811 2.093 1.038 1.00 0.00 H new ATOM 0 HA SER A 9 10.475 0.212 -0.448 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.915 2.689 -0.326 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.344 2.462 1.358 1.00 0.00 H new ATOM 0 HG SER A 9 13.186 2.341 -0.041 1.00 0.00 H new ATOM 118 N GLU A 10 9.953 -1.253 1.699 1.00 0.00 N ATOM 119 CA GLU A 10 10.014 -2.160 2.833 1.00 0.00 C ATOM 120 C GLU A 10 9.185 -3.419 2.520 1.00 0.00 C ATOM 121 O GLU A 10 9.679 -4.537 2.704 1.00 0.00 O ATOM 122 CB GLU A 10 9.454 -1.432 4.057 1.00 0.00 C ATOM 123 CG GLU A 10 9.823 -1.708 5.401 1.00 0.00 C ATOM 124 CD GLU A 10 11.148 -2.374 5.623 1.00 0.00 C ATOM 125 OE1 GLU A 10 12.209 -1.779 5.702 1.00 0.00 O ATOM 126 OE2 GLU A 10 11.038 -3.612 5.750 1.00 0.00 O ATOM 0 H GLU A 10 9.314 -1.546 0.960 1.00 0.00 H new ATOM 0 HA GLU A 10 11.041 -2.466 3.032 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.662 -0.374 3.899 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.372 -1.554 4.011 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.821 -0.768 5.952 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.050 -2.338 5.841 1.00 0.00 H new ATOM 133 N TYR A 11 8.217 -3.221 1.623 1.00 0.00 N ATOM 134 CA TYR A 11 7.558 -4.314 0.931 1.00 0.00 C ATOM 135 C TYR A 11 8.578 -5.157 0.158 1.00 0.00 C ATOM 136 O TYR A 11 9.606 -4.619 -0.275 1.00 0.00 O ATOM 137 CB TYR A 11 6.473 -3.772 -0.030 1.00 0.00 C ATOM 138 CG TYR A 11 5.288 -3.148 0.668 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.378 -1.858 1.194 1.00 0.00 C ATOM 140 CD2 TYR A 11 4.101 -3.857 0.864 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.312 -1.277 1.872 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.031 -3.298 1.562 1.00 0.00 C ATOM 143 CZ TYR A 11 3.138 -1.998 2.052 1.00 0.00 C ATOM 144 OH TYR A 11 2.120 -1.402 2.742 1.00 0.00 O ATOM 0 H TYR A 11 7.873 -2.297 1.361 1.00 0.00 H new ATOM 0 HA TYR A 11 7.078 -4.949 1.676 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.924 -3.031 -0.690 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.121 -4.588 -0.661 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.294 -1.300 1.072 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.010 -4.857 0.467 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.396 -0.271 2.256 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.127 -3.868 1.721 1.00 0.00 H new ATOM 0 HH TYR A 11 1.357 -2.015 2.794 1.00 0.00 H new ATOM 154 N PRO A 12 8.234 -6.388 -0.242 1.00 0.00 N ATOM 155 CA PRO A 12 6.906 -6.965 0.008 1.00 0.00 C ATOM 156 C PRO A 12 6.834 -7.450 1.443 1.00 0.00 C ATOM 157 O PRO A 12 7.764 -8.066 1.963 1.00 0.00 O ATOM 158 CB PRO A 12 6.896 -7.945 -1.161 1.00 0.00 C ATOM 159 CG PRO A 12 8.349 -8.194 -1.532 1.00 0.00 C ATOM 160 CD PRO A 12 9.220 -7.339 -0.629 1.00 0.00 C ATOM 0 HA PRO A 12 6.001 -6.358 -0.002 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.402 -8.876 -0.882 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.345 -7.533 -2.007 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.597 -9.249 -1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.523 -7.942 -2.578 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.630 -7.894 0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.062 -6.888 -1.154 1.00 0.00 H new ATOM 168 N LYS A 13 5.694 -7.189 2.081 1.00 0.00 N ATOM 169 CA LYS A 13 5.428 -7.728 3.410 1.00 0.00 C ATOM 170 C LYS A 13 4.776 -9.108 3.294 1.00 0.00 C ATOM 171 O LYS A 13 4.639 -9.623 2.174 1.00 0.00 O ATOM 172 CB LYS A 13 4.524 -6.808 4.226 1.00 0.00 C ATOM 173 CG LYS A 13 5.274 -5.964 5.262 1.00 0.00 C ATOM 174 CD LYS A 13 5.070 -4.473 5.072 1.00 0.00 C ATOM 175 CE LYS A 13 5.811 -3.623 6.024 1.00 0.00 C ATOM 176 NZ LYS A 13 7.176 -4.111 6.254 1.00 0.00 N ATOM 0 H LYS A 13 4.945 -6.611 1.700 1.00 0.00 H new ATOM 0 HA LYS A 13 6.384 -7.809 3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.990 -6.143 3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.774 -7.411 4.737 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.942 -6.246 6.261 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.339 -6.190 5.204 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.369 -4.205 4.058 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.006 -4.251 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.851 -2.603 5.643 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.274 -3.589 6.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.698 -3.423 6.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.139 -5.024 6.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.660 -4.232 5.341 1.00 0.00 H new ATOM 257 N GLU A 19 -6.424 -3.990 4.538 1.00 0.00 N ATOM 258 CA GLU A 19 -7.845 -3.760 4.223 1.00 0.00 C ATOM 259 C GLU A 19 -7.967 -3.078 2.866 1.00 0.00 C ATOM 260 O GLU A 19 -6.976 -2.608 2.303 1.00 0.00 O ATOM 261 CB GLU A 19 -8.417 -2.892 5.346 1.00 0.00 C ATOM 262 CG GLU A 19 -9.677 -2.239 5.303 1.00 0.00 C ATOM 263 CD GLU A 19 -9.685 -0.754 5.505 1.00 0.00 C ATOM 264 OE1 GLU A 19 -8.982 -0.167 6.308 1.00 0.00 O ATOM 265 OE2 GLU A 19 -10.489 -0.178 4.740 1.00 0.00 O ATOM 0 HA GLU A 19 -8.401 -4.695 4.161 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.436 -3.524 6.234 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.679 -2.110 5.527 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.135 -2.451 4.337 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.316 -2.687 6.064 1.00 0.00 H new ATOM 271 N TYR A 20 -9.140 -3.223 2.253 1.00 0.00 N ATOM 272 CA TYR A 20 -9.311 -2.902 0.845 1.00 0.00 C ATOM 273 C TYR A 20 -9.451 -1.381 0.664 1.00 0.00 C ATOM 274 O TYR A 20 -10.326 -0.776 1.296 1.00 0.00 O ATOM 275 CB TYR A 20 -10.541 -3.618 0.249 1.00 0.00 C ATOM 276 CG TYR A 20 -10.768 -3.323 -1.222 1.00 0.00 C ATOM 277 CD1 TYR A 20 -11.234 -2.076 -1.647 1.00 0.00 C ATOM 278 CD2 TYR A 20 -10.320 -4.219 -2.192 1.00 0.00 C ATOM 279 CE1 TYR A 20 -11.230 -1.723 -2.997 1.00 0.00 C ATOM 280 CE2 TYR A 20 -10.367 -3.908 -3.547 1.00 0.00 C ATOM 281 CZ TYR A 20 -10.834 -2.662 -3.947 1.00 0.00 C ATOM 282 OH TYR A 20 -10.939 -2.418 -5.288 1.00 0.00 O ATOM 0 H TYR A 20 -9.985 -3.561 2.713 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.427 -3.251 0.312 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.423 -4.694 0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.428 -3.324 0.810 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.604 -1.372 -0.917 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.927 -5.177 -1.884 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.531 -0.732 -3.302 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -10.043 -4.629 -4.282 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.610 -3.194 -5.788 1.00 0.00 H new ATOM 292 N ARG A 21 -8.954 -0.908 -0.478 1.00 0.00 N ATOM 293 CA ARG A 21 -9.416 0.343 -1.070 1.00 0.00 C ATOM 294 C ARG A 21 -8.611 0.636 -2.345 1.00 0.00 C ATOM 295 O ARG A 21 -7.432 0.293 -2.425 1.00 0.00 O ATOM 296 CB ARG A 21 -9.304 1.517 -0.100 1.00 0.00 C ATOM 297 CG ARG A 21 -7.943 1.677 0.563 1.00 0.00 C ATOM 298 CD ARG A 21 -7.032 2.534 -0.249 1.00 0.00 C ATOM 299 NE ARG A 21 -7.695 3.736 -0.734 1.00 0.00 N ATOM 300 CZ ARG A 21 -8.181 4.679 0.076 1.00 0.00 C ATOM 301 NH1 ARG A 21 -7.911 4.684 1.377 1.00 0.00 N ATOM 302 NH2 ARG A 21 -8.906 5.671 -0.442 1.00 0.00 N ATOM 0 H ARG A 21 -8.225 -1.378 -1.014 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.472 0.225 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.540 2.436 -0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.059 1.399 0.678 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.070 2.116 1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.490 0.696 0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.168 2.815 0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.657 1.961 -1.097 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.793 3.864 -1.741 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.320 3.956 1.778 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.295 5.416 1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.083 5.703 -1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.283 6.398 0.166 1.00 0.00 H new ATOM 316 N PRO A 22 -9.275 1.037 -3.441 1.00 0.00 N ATOM 317 CA PRO A 22 -8.731 0.947 -4.800 1.00 0.00 C ATOM 318 C PRO A 22 -7.847 2.152 -5.072 1.00 0.00 C ATOM 319 O PRO A 22 -8.314 3.295 -5.071 1.00 0.00 O ATOM 320 CB PRO A 22 -10.064 0.766 -5.522 1.00 0.00 C ATOM 321 CG PRO A 22 -11.120 1.402 -4.632 1.00 0.00 C ATOM 322 CD PRO A 22 -10.470 1.781 -3.313 1.00 0.00 C ATOM 0 HA PRO A 22 -8.029 0.166 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.043 1.242 -6.502 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -10.278 -0.290 -5.685 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -11.541 2.284 -5.114 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -11.943 0.707 -4.464 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -10.292 2.853 -3.222 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -11.063 1.482 -2.449 1.00 0.00 H new ATOM 330 N LEU A 23 -6.618 1.887 -5.520 1.00 0.00 N ATOM 331 CA LEU A 23 -5.824 2.896 -6.212 1.00 0.00 C ATOM 332 C LEU A 23 -5.661 2.511 -7.685 1.00 0.00 C ATOM 333 O LEU A 23 -6.120 1.446 -8.104 1.00 0.00 O ATOM 334 CB LEU A 23 -4.490 3.059 -5.471 1.00 0.00 C ATOM 335 CG LEU A 23 -4.479 2.812 -3.976 1.00 0.00 C ATOM 336 CD1 LEU A 23 -3.986 1.404 -3.661 1.00 0.00 C ATOM 337 CD2 LEU A 23 -3.579 3.837 -3.294 1.00 0.00 C ATOM 0 H LEU A 23 -6.155 0.984 -5.415 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.323 3.865 -6.207 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.768 2.382 -5.928 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.131 4.073 -5.646 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.498 2.911 -3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.987 1.251 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.645 0.674 -4.132 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.973 1.279 -4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.573 3.657 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.565 3.747 -3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.955 4.841 -3.492 1.00 0.00 H new ATOM 349 N CYS A 24 -4.789 3.241 -8.375 1.00 0.00 N ATOM 350 CA CYS A 24 -4.183 2.729 -9.610 1.00 0.00 C ATOM 351 C CYS A 24 -2.666 2.768 -9.490 1.00 0.00 C ATOM 352 O CYS A 24 -2.096 3.666 -8.873 1.00 0.00 O ATOM 353 CB CYS A 24 -4.682 3.504 -10.824 1.00 0.00 C ATOM 354 SG CYS A 24 -4.283 2.745 -12.419 1.00 0.00 S ATOM 0 H CYS A 24 -4.486 4.178 -8.108 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.484 1.692 -9.755 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.764 3.614 -10.749 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.257 4.508 -10.798 1.00 0.00 H new ATOM 359 N GLY A 25 -2.014 1.777 -10.094 1.00 0.00 N ATOM 360 CA GLY A 25 -0.569 1.852 -10.307 1.00 0.00 C ATOM 361 C GLY A 25 -0.264 2.743 -11.509 1.00 0.00 C ATOM 362 O GLY A 25 -1.149 3.026 -12.319 1.00 0.00 O ATOM 0 H GLY A 25 -2.454 0.925 -10.440 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.082 2.249 -9.416 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.165 0.853 -10.472 1.00 0.00 H new ATOM 366 N SER A 26 1.028 2.951 -11.751 1.00 0.00 N ATOM 367 CA SER A 26 1.487 3.494 -13.024 1.00 0.00 C ATOM 368 C SER A 26 1.958 2.370 -13.940 1.00 0.00 C ATOM 369 O SER A 26 2.817 2.571 -14.800 1.00 0.00 O ATOM 370 CB SER A 26 2.573 4.543 -12.827 1.00 0.00 C ATOM 371 OG SER A 26 2.372 5.285 -11.639 1.00 0.00 O ATOM 0 H SER A 26 1.773 2.752 -11.083 1.00 0.00 H new ATOM 0 HA SER A 26 0.645 3.995 -13.502 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.548 4.056 -12.792 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.585 5.220 -13.681 1.00 0.00 H new ATOM 0 HG SER A 26 2.611 4.734 -10.865 1.00 0.00 H new ATOM 377 N ASP A 27 1.160 1.301 -13.963 1.00 0.00 N ATOM 378 CA ASP A 27 1.460 0.156 -14.814 1.00 0.00 C ATOM 379 C ASP A 27 0.239 -0.240 -15.634 1.00 0.00 C ATOM 380 O ASP A 27 0.128 -1.366 -16.114 1.00 0.00 O ATOM 381 CB ASP A 27 2.064 -0.990 -14.001 1.00 0.00 C ATOM 382 CG ASP A 27 1.065 -1.642 -13.061 1.00 0.00 C ATOM 383 OD1 ASP A 27 0.034 -1.035 -12.722 1.00 0.00 O ATOM 384 OD2 ASP A 27 1.200 -2.876 -12.891 1.00 0.00 O ATOM 0 H ASP A 27 0.310 1.207 -13.407 1.00 0.00 H new ATOM 0 HA ASP A 27 2.227 0.436 -15.536 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.458 -1.744 -14.683 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.907 -0.612 -13.422 1.00 0.00 H new ATOM 389 N ASN A 28 -0.754 0.650 -15.631 1.00 0.00 N ATOM 390 CA ASN A 28 -2.007 0.387 -16.324 1.00 0.00 C ATOM 391 C ASN A 28 -2.793 -0.710 -15.613 1.00 0.00 C ATOM 392 O ASN A 28 -3.715 -1.295 -16.186 1.00 0.00 O ATOM 393 CB ASN A 28 -1.787 0.135 -17.813 1.00 0.00 C ATOM 394 CG ASN A 28 -1.333 1.370 -18.570 1.00 0.00 C ATOM 395 OD1 ASN A 28 -0.118 1.830 -18.273 1.00 0.00 O flip ATOM 396 ND2 ASN A 28 -2.093 1.937 -19.369 1.00 0.00 N flip ATOM 0 H ASN A 28 -0.712 1.553 -15.158 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.629 1.281 -16.281 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.043 -0.652 -17.935 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.714 -0.232 -18.253 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.014 1.544 -19.563 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.797 2.796 -19.833 1.00 0.00 H new ATOM 403 N LYS A 29 -2.659 -0.718 -14.283 1.00 0.00 N ATOM 404 CA LYS A 29 -3.391 -1.674 -13.462 1.00 0.00 C ATOM 405 C LYS A 29 -3.948 -0.985 -12.216 1.00 0.00 C ATOM 406 O LYS A 29 -3.184 -0.576 -11.338 1.00 0.00 O ATOM 407 CB LYS A 29 -2.513 -2.848 -13.027 1.00 0.00 C ATOM 408 CG LYS A 29 -1.420 -3.215 -14.032 1.00 0.00 C ATOM 409 CD LYS A 29 -1.959 -3.893 -15.277 1.00 0.00 C ATOM 410 CE LYS A 29 -2.404 -5.286 -15.079 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.539 -6.013 -14.141 1.00 0.00 N ATOM 0 H LYS A 29 -2.057 -0.080 -13.762 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.205 -2.061 -14.075 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.047 -2.605 -12.072 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.146 -3.719 -12.860 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.883 -2.312 -14.321 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.698 -3.875 -13.550 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.797 -3.309 -15.658 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.186 -3.879 -16.045 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.428 -5.290 -14.705 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.413 -5.803 -16.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.734 -7.032 -14.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.542 -5.834 -14.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.728 -5.688 -13.171 1.00 0.00 H new ATOM 425 N THR A 30 -5.253 -1.150 -12.013 1.00 0.00 N ATOM 426 CA THR A 30 -5.864 -0.873 -10.715 1.00 0.00 C ATOM 427 C THR A 30 -5.366 -1.868 -9.675 1.00 0.00 C ATOM 428 O THR A 30 -4.846 -2.932 -10.008 1.00 0.00 O ATOM 429 CB THR A 30 -7.447 -0.898 -10.802 1.00 0.00 C ATOM 430 OG1 THR A 30 -7.808 0.066 -11.841 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.144 -0.602 -9.475 1.00 0.00 C ATOM 0 H THR A 30 -5.906 -1.473 -12.727 1.00 0.00 H new ATOM 0 HA THR A 30 -5.568 0.131 -10.411 1.00 0.00 H new ATOM 0 HB THR A 30 -7.789 -1.903 -11.049 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.783 0.091 -11.940 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.224 -0.637 -9.616 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.850 -1.347 -8.735 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.856 0.390 -9.126 1.00 0.00 H new ATOM 439 N TYR A 31 -5.422 -1.450 -8.413 1.00 0.00 N ATOM 440 CA TYR A 31 -4.831 -2.225 -7.331 1.00 0.00 C ATOM 441 C TYR A 31 -5.786 -2.295 -6.142 1.00 0.00 C ATOM 442 O TYR A 31 -6.447 -1.311 -5.807 1.00 0.00 O ATOM 443 CB TYR A 31 -3.467 -1.641 -6.910 1.00 0.00 C ATOM 444 CG TYR A 31 -2.306 -2.116 -7.762 1.00 0.00 C ATOM 445 CD1 TYR A 31 -2.140 -3.478 -8.020 1.00 0.00 C ATOM 446 CD2 TYR A 31 -1.532 -1.212 -8.493 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.184 -3.934 -8.922 1.00 0.00 C ATOM 448 CE2 TYR A 31 -0.565 -1.651 -9.397 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.436 -3.017 -9.649 1.00 0.00 C ATOM 450 OH TYR A 31 0.562 -3.505 -10.451 1.00 0.00 O ATOM 0 H TYR A 31 -5.869 -0.582 -8.117 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.659 -3.239 -7.693 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.518 -0.553 -6.957 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.274 -1.906 -5.870 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.767 -4.193 -7.508 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.685 -0.152 -8.355 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.025 -4.994 -9.056 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.077 -0.941 -9.897 1.00 0.00 H new ATOM 0 HH TYR A 31 0.329 -3.354 -11.391 1.00 0.00 H new ATOM 460 N GLY A 32 -6.023 -3.517 -5.672 1.00 0.00 N ATOM 461 CA GLY A 32 -7.130 -3.782 -4.761 1.00 0.00 C ATOM 462 C GLY A 32 -6.967 -2.986 -3.474 1.00 0.00 C ATOM 463 O GLY A 32 -7.824 -2.185 -3.104 1.00 0.00 O ATOM 0 H GLY A 32 -5.464 -4.337 -5.907 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.073 -3.520 -5.240 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.174 -4.847 -4.533 1.00 0.00 H new ATOM 467 N ASN A 33 -5.769 -3.074 -2.899 1.00 0.00 N ATOM 468 CA ASN A 33 -5.474 -2.385 -1.654 1.00 0.00 C ATOM 469 C ASN A 33 -4.216 -1.516 -1.824 1.00 0.00 C ATOM 470 O ASN A 33 -3.524 -1.642 -2.840 1.00 0.00 O ATOM 471 CB ASN A 33 -5.405 -3.322 -0.458 1.00 0.00 C ATOM 472 CG ASN A 33 -6.246 -4.578 -0.594 1.00 0.00 C ATOM 473 OD1 ASN A 33 -7.341 -4.544 -1.177 1.00 0.00 O ATOM 474 ND2 ASN A 33 -5.665 -5.718 -0.218 1.00 0.00 N ATOM 0 H ASN A 33 -4.992 -3.615 -3.278 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.308 -1.721 -1.426 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.366 -3.611 -0.298 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.726 -2.780 0.432 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.122 -6.610 -0.407 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.764 -5.698 0.259 1.00 0.00 H new ATOM 481 N LYS A 34 -3.730 -1.017 -0.691 1.00 0.00 N ATOM 482 CA LYS A 34 -2.358 -0.532 -0.588 1.00 0.00 C ATOM 483 C LYS A 34 -1.378 -1.693 -0.698 1.00 0.00 C ATOM 484 O LYS A 34 -0.225 -1.515 -1.094 1.00 0.00 O ATOM 485 CB LYS A 34 -2.115 0.205 0.729 1.00 0.00 C ATOM 486 CG LYS A 34 -0.702 0.774 0.871 1.00 0.00 C ATOM 487 CD LYS A 34 -0.677 2.286 0.982 1.00 0.00 C ATOM 488 CE LYS A 34 0.378 2.823 1.863 1.00 0.00 C ATOM 489 NZ LYS A 34 1.653 2.116 1.693 1.00 0.00 N ATOM 0 H LYS A 34 -4.269 -0.938 0.172 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.200 0.168 -1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.834 1.019 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.306 -0.478 1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.231 0.343 1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.106 0.469 0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.548 2.708 -0.015 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.645 2.626 1.349 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.521 3.883 1.652 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.057 2.745 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.440 2.775 1.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.709 1.333 2.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.714 1.738 0.726 1.00 0.00 H new ATOM 503 N CYS A 35 -1.798 -2.846 -0.187 1.00 0.00 N ATOM 504 CA CYS A 35 -0.889 -3.972 0.001 1.00 0.00 C ATOM 505 C CYS A 35 -0.713 -4.733 -1.311 1.00 0.00 C ATOM 506 O CYS A 35 0.383 -5.202 -1.624 1.00 0.00 O ATOM 507 CB CYS A 35 -1.379 -4.889 1.119 1.00 0.00 C ATOM 508 SG CYS A 35 -0.949 -4.332 2.785 1.00 0.00 S ATOM 0 H CYS A 35 -2.759 -3.025 0.104 1.00 0.00 H new ATOM 0 HA CYS A 35 0.085 -3.587 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.463 -4.981 1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.964 -5.885 0.964 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.412 -5.177 3.658 1.00 0.00 H new ATOM 513 N ASN A 36 -1.689 -4.545 -2.200 1.00 0.00 N ATOM 514 CA ASN A 36 -1.615 -5.106 -3.540 1.00 0.00 C ATOM 515 C ASN A 36 -0.930 -4.124 -4.489 1.00 0.00 C ATOM 516 O ASN A 36 -0.132 -4.529 -5.339 1.00 0.00 O ATOM 517 CB ASN A 36 -2.982 -5.588 -4.025 1.00 0.00 C ATOM 518 CG ASN A 36 -3.823 -6.214 -2.930 1.00 0.00 C ATOM 519 OD1 ASN A 36 -5.057 -6.085 -2.926 1.00 0.00 O ATOM 520 ND2 ASN A 36 -3.159 -6.841 -1.959 1.00 0.00 N ATOM 0 H ASN A 36 -2.536 -4.009 -2.012 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.992 -6.000 -3.518 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.525 -4.746 -4.453 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.840 -6.315 -4.824 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.667 -7.240 -1.169 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.143 -6.922 -2.006 1.00 0.00 H new ATOM 527 N PHE A 37 -1.014 -2.849 -4.133 1.00 0.00 N ATOM 528 CA PHE A 37 -0.186 -1.819 -4.760 1.00 0.00 C ATOM 529 C PHE A 37 1.290 -2.112 -4.515 1.00 0.00 C ATOM 530 O PHE A 37 2.077 -2.200 -5.463 1.00 0.00 O ATOM 531 CB PHE A 37 -0.536 -0.393 -4.278 1.00 0.00 C ATOM 532 CG PHE A 37 0.312 0.685 -4.895 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.270 0.815 -6.285 1.00 0.00 C ATOM 534 CD2 PHE A 37 1.234 1.438 -4.164 1.00 0.00 C ATOM 535 CE1 PHE A 37 1.116 1.692 -6.945 1.00 0.00 C ATOM 536 CE2 PHE A 37 2.118 2.306 -4.813 1.00 0.00 C ATOM 537 CZ PHE A 37 2.069 2.407 -6.215 1.00 0.00 C ATOM 0 H PHE A 37 -1.647 -2.500 -3.413 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.394 -1.850 -5.829 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.583 -0.191 -4.503 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.429 -0.350 -3.194 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.432 0.223 -6.854 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.264 1.349 -3.088 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.039 1.822 -8.014 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.828 2.890 -4.246 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.774 3.042 -6.731 1.00 0.00 H new ATOM 547 N CYS A 38 1.694 -2.025 -3.251 1.00 0.00 N ATOM 548 CA CYS A 38 3.110 -1.957 -2.906 1.00 0.00 C ATOM 549 C CYS A 38 3.835 -3.212 -3.376 1.00 0.00 C ATOM 550 O CYS A 38 5.057 -3.220 -3.528 1.00 0.00 O ATOM 551 CB CYS A 38 3.301 -1.729 -1.408 1.00 0.00 C ATOM 552 SG CYS A 38 2.608 -0.176 -0.794 1.00 0.00 S ATOM 0 H CYS A 38 1.062 -2.000 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 38 3.548 -1.103 -3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.843 -2.556 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.367 -1.751 -1.183 1.00 0.00 H new ATOM 557 N ASN A 39 3.108 -4.331 -3.331 1.00 0.00 N ATOM 558 CA ASN A 39 3.666 -5.604 -3.771 1.00 0.00 C ATOM 559 C ASN A 39 3.814 -5.615 -5.291 1.00 0.00 C ATOM 560 O ASN A 39 4.852 -6.024 -5.816 1.00 0.00 O ATOM 561 CB ASN A 39 2.881 -6.785 -3.210 1.00 0.00 C ATOM 562 CG ASN A 39 3.100 -7.001 -1.723 1.00 0.00 C ATOM 563 OD1 ASN A 39 4.241 -6.965 -1.240 1.00 0.00 O ATOM 564 ND2 ASN A 39 2.020 -7.318 -1.009 1.00 0.00 N ATOM 0 H ASN A 39 2.145 -4.379 -2.998 1.00 0.00 H new ATOM 0 HA ASN A 39 4.670 -5.719 -3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.818 -6.626 -3.394 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.166 -7.690 -3.747 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.112 -7.545 -0.019 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.102 -7.334 -1.453 1.00 0.00 H new ATOM 571 N ALA A 40 2.919 -4.883 -5.949 1.00 0.00 N ATOM 572 CA ALA A 40 3.068 -4.585 -7.368 1.00 0.00 C ATOM 573 C ALA A 40 4.346 -3.789 -7.611 1.00 0.00 C ATOM 574 O ALA A 40 4.872 -3.764 -8.724 1.00 0.00 O ATOM 575 CB ALA A 40 1.845 -3.829 -7.880 1.00 0.00 C ATOM 0 H ALA A 40 2.083 -4.486 -5.521 1.00 0.00 H new ATOM 0 HA ALA A 40 3.144 -5.522 -7.920 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.969 -3.613 -8.941 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.953 -4.439 -7.736 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.738 -2.895 -7.329 1.00 0.00 H new ATOM 581 N VAL A 41 4.685 -2.950 -6.635 1.00 0.00 N ATOM 582 CA VAL A 41 5.777 -2.002 -6.790 1.00 0.00 C ATOM 583 C VAL A 41 7.121 -2.709 -6.658 1.00 0.00 C ATOM 584 O VAL A 41 8.054 -2.452 -7.415 1.00 0.00 O ATOM 585 CB VAL A 41 5.610 -0.822 -5.807 1.00 0.00 C ATOM 586 CG1 VAL A 41 6.737 0.197 -5.924 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.255 -0.152 -5.963 1.00 0.00 C ATOM 0 H VAL A 41 4.217 -2.910 -5.730 1.00 0.00 H new ATOM 0 HA VAL A 41 5.749 -1.577 -7.793 1.00 0.00 H new ATOM 0 HB VAL A 41 5.664 -1.247 -4.805 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.572 1.006 -5.212 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.689 -0.287 -5.708 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.757 0.603 -6.935 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.174 0.673 -5.256 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.153 0.230 -6.979 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.466 -0.878 -5.767 1.00 0.00 H new ATOM 597 N VAL A 42 7.268 -3.443 -5.556 1.00 0.00 N ATOM 598 CA VAL A 42 8.506 -4.155 -5.281 1.00 0.00 C ATOM 599 C VAL A 42 8.770 -5.197 -6.371 1.00 0.00 C ATOM 600 O VAL A 42 9.863 -5.238 -6.941 1.00 0.00 O ATOM 601 CB VAL A 42 8.485 -4.753 -3.859 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.631 -3.690 -2.777 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.244 -5.600 -3.623 1.00 0.00 C ATOM 0 H VAL A 42 6.546 -3.557 -4.844 1.00 0.00 H new ATOM 0 HA VAL A 42 9.342 -3.456 -5.306 1.00 0.00 H new ATOM 0 HB VAL A 42 9.356 -5.404 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.610 -4.164 -1.796 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.578 -3.166 -2.907 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.809 -2.978 -2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.266 -6.003 -2.611 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.354 -4.984 -3.749 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.222 -6.421 -4.340 1.00 0.00 H new ATOM 613 N GLU A 43 7.657 -5.682 -6.936 1.00 0.00 N ATOM 614 CA GLU A 43 7.722 -6.571 -8.086 1.00 0.00 C ATOM 615 C GLU A 43 8.182 -5.809 -9.325 1.00 0.00 C ATOM 616 O GLU A 43 8.729 -6.396 -10.260 1.00 0.00 O ATOM 617 CB GLU A 43 6.322 -7.167 -8.287 1.00 0.00 C ATOM 618 CG GLU A 43 5.778 -8.229 -7.521 1.00 0.00 C ATOM 619 CD GLU A 43 6.477 -8.583 -6.243 1.00 0.00 C ATOM 620 OE1 GLU A 43 6.696 -7.795 -5.339 1.00 0.00 O ATOM 621 OE2 GLU A 43 6.833 -9.781 -6.216 1.00 0.00 O ATOM 0 H GLU A 43 6.712 -5.472 -6.614 1.00 0.00 H new ATOM 0 HA GLU A 43 8.446 -7.368 -7.917 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.624 -6.336 -8.187 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.281 -7.494 -9.326 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.745 -7.978 -7.282 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.752 -9.119 -8.149 1.00 0.00 H new ATOM 628 N SER A 44 7.681 -4.579 -9.445 1.00 0.00 N ATOM 629 CA SER A 44 7.953 -3.763 -10.619 1.00 0.00 C ATOM 630 C SER A 44 9.448 -3.487 -10.743 1.00 0.00 C ATOM 631 O SER A 44 9.977 -3.363 -11.847 1.00 0.00 O ATOM 632 CB SER A 44 7.145 -2.474 -10.613 1.00 0.00 C ATOM 633 OG SER A 44 7.742 -1.478 -9.805 1.00 0.00 O ATOM 0 H SER A 44 7.088 -4.132 -8.746 1.00 0.00 H new ATOM 0 HA SER A 44 7.637 -4.326 -11.497 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.047 -2.103 -11.633 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.138 -2.679 -10.251 1.00 0.00 H new ATOM 0 HG SER A 44 7.708 -1.755 -8.866 1.00 0.00 H new ATOM 639 N ASN A 45 10.151 -3.716 -9.633 1.00 0.00 N ATOM 640 CA ASN A 45 11.600 -3.574 -9.612 1.00 0.00 C ATOM 641 C ASN A 45 11.993 -2.110 -9.780 1.00 0.00 C ATOM 642 O ASN A 45 13.091 -1.797 -10.240 1.00 0.00 O ATOM 643 CB ASN A 45 12.272 -4.521 -10.605 1.00 0.00 C ATOM 644 CG ASN A 45 13.774 -4.621 -10.414 1.00 0.00 C ATOM 645 OD1 ASN A 45 14.546 -4.470 -11.372 1.00 0.00 O ATOM 646 ND2 ASN A 45 14.192 -4.939 -9.189 1.00 0.00 N ATOM 0 H ASN A 45 9.740 -3.999 -8.743 1.00 0.00 H new ATOM 0 HA ASN A 45 11.975 -3.880 -8.635 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.833 -5.514 -10.505 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.063 -4.181 -11.619 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.187 -5.069 -9.007 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.517 -5.052 -8.433 1.00 0.00 H new ATOM 653 N GLY A 46 11.173 -1.233 -9.208 1.00 0.00 N ATOM 654 CA GLY A 46 11.487 0.186 -9.161 1.00 0.00 C ATOM 655 C GLY A 46 11.211 0.838 -10.514 1.00 0.00 C ATOM 656 O GLY A 46 12.058 0.812 -11.409 1.00 0.00 O ATOM 0 H GLY A 46 10.286 -1.483 -8.771 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.891 0.671 -8.388 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.534 0.324 -8.890 1.00 0.00 H new ATOM 660 N THR A 47 9.935 1.141 -10.742 1.00 0.00 N ATOM 661 CA THR A 47 9.476 1.580 -12.051 1.00 0.00 C ATOM 662 C THR A 47 8.028 2.058 -11.979 1.00 0.00 C ATOM 663 O THR A 47 7.605 2.903 -12.769 1.00 0.00 O ATOM 664 CB THR A 47 9.633 0.438 -13.140 1.00 0.00 C ATOM 665 OG1 THR A 47 9.519 1.103 -14.438 1.00 0.00 O ATOM 666 CG2 THR A 47 8.628 -0.703 -12.989 1.00 0.00 C ATOM 0 H THR A 47 9.202 1.089 -10.034 1.00 0.00 H new ATOM 0 HA THR A 47 10.105 2.415 -12.358 1.00 0.00 H new ATOM 0 HB THR A 47 10.597 -0.056 -13.022 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.611 0.440 -15.154 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.799 -1.444 -13.770 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.752 -1.170 -12.012 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.615 -0.310 -13.078 1.00 0.00 H new ATOM 674 N LEU A 48 7.228 1.331 -11.203 1.00 0.00 N ATOM 675 CA LEU A 48 5.780 1.500 -11.228 1.00 0.00 C ATOM 676 C LEU A 48 5.381 2.769 -10.485 1.00 0.00 C ATOM 677 O LEU A 48 5.002 3.770 -11.092 1.00 0.00 O ATOM 678 CB LEU A 48 5.150 0.219 -10.661 1.00 0.00 C ATOM 679 CG LEU A 48 3.656 0.241 -10.398 1.00 0.00 C ATOM 680 CD1 LEU A 48 3.020 -1.102 -10.733 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.414 0.578 -8.930 1.00 0.00 C ATOM 0 H LEU A 48 7.559 0.620 -10.550 1.00 0.00 H new ATOM 0 HA LEU A 48 5.407 1.636 -12.243 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.359 -0.596 -11.354 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.655 -0.020 -9.725 1.00 0.00 H new ATOM 0 HG LEU A 48 3.198 0.997 -11.035 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.949 -1.057 -10.535 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.185 -1.330 -11.786 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.470 -1.881 -10.118 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.342 0.596 -8.733 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.886 -0.176 -8.301 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.840 1.556 -8.706 1.00 0.00 H new ATOM 693 N THR A 49 5.282 2.650 -9.165 1.00 0.00 N ATOM 694 CA THR A 49 4.878 3.757 -8.318 1.00 0.00 C ATOM 695 C THR A 49 3.491 4.268 -8.706 1.00 0.00 C ATOM 696 O THR A 49 2.861 3.722 -9.619 1.00 0.00 O ATOM 697 CB THR A 49 5.941 4.926 -8.299 1.00 0.00 C ATOM 698 OG1 THR A 49 5.752 5.698 -9.521 1.00 0.00 O ATOM 699 CG2 THR A 49 7.388 4.439 -8.151 1.00 0.00 C ATOM 0 H THR A 49 5.479 1.787 -8.658 1.00 0.00 H new ATOM 0 HA THR A 49 4.824 3.373 -7.299 1.00 0.00 H new ATOM 0 HB THR A 49 5.776 5.544 -7.416 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.537 5.092 -10.261 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.062 5.296 -8.146 1.00 0.00 H new ATOM 0 HG22 THR A 49 7.493 3.889 -7.216 1.00 0.00 H new ATOM 0 HG23 THR A 49 7.639 3.785 -8.986 1.00 0.00 H new ATOM 707 N LEU A 50 2.893 5.033 -7.793 1.00 0.00 N ATOM 708 CA LEU A 50 1.448 5.243 -7.790 1.00 0.00 C ATOM 709 C LEU A 50 1.067 6.316 -8.805 1.00 0.00 C ATOM 710 O LEU A 50 1.789 7.295 -8.992 1.00 0.00 O ATOM 711 CB LEU A 50 1.025 5.567 -6.349 1.00 0.00 C ATOM 712 CG LEU A 50 -0.331 6.221 -6.155 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.426 5.176 -5.988 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.270 7.116 -4.922 1.00 0.00 C ATOM 0 H LEU A 50 3.389 5.518 -7.045 1.00 0.00 H new ATOM 0 HA LEU A 50 0.909 4.349 -8.104 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.038 4.640 -5.776 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.781 6.221 -5.914 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.570 6.813 -7.038 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.386 5.674 -5.851 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.467 4.547 -6.877 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.210 4.558 -5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.238 7.593 -4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.021 6.515 -4.048 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.493 7.881 -5.065 1.00 0.00 H new ATOM 726 N SER A 51 -0.214 6.289 -9.185 1.00 0.00 N ATOM 727 CA SER A 51 -0.766 7.313 -10.060 1.00 0.00 C ATOM 728 C SER A 51 -1.793 8.157 -9.317 1.00 0.00 C ATOM 729 O SER A 51 -1.739 9.385 -9.331 1.00 0.00 O ATOM 730 CB SER A 51 -1.356 6.705 -11.327 1.00 0.00 C ATOM 731 OG SER A 51 -1.947 7.693 -12.150 1.00 0.00 O ATOM 0 H SER A 51 -0.880 5.571 -8.899 1.00 0.00 H new ATOM 0 HA SER A 51 0.049 7.968 -10.368 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.573 6.188 -11.882 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.103 5.958 -11.059 1.00 0.00 H new ATOM 0 HG SER A 51 -2.897 7.780 -11.926 1.00 0.00 H new ATOM 737 N HIS A 52 -2.594 7.479 -8.493 1.00 0.00 N ATOM 738 CA HIS A 52 -3.666 8.152 -7.770 1.00 0.00 C ATOM 739 C HIS A 52 -4.363 7.176 -6.826 1.00 0.00 C ATOM 740 O HIS A 52 -4.121 5.970 -6.874 1.00 0.00 O ATOM 741 CB HIS A 52 -4.728 8.800 -8.696 1.00 0.00 C ATOM 742 CG HIS A 52 -5.274 7.838 -9.707 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.625 6.890 -10.430 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.555 7.877 -10.196 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.543 6.330 -11.280 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -6.688 6.962 -11.143 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.520 6.478 -8.313 1.00 0.00 H new ATOM 0 HA HIS A 52 -3.188 8.957 -7.211 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.546 9.187 -8.089 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.284 9.651 -9.212 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.332 8.548 -9.861 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.357 5.505 -11.952 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.537 6.778 -11.677 1.00 0.00 H new ATOM 755 N PHE A 53 -5.063 7.734 -5.841 1.00 0.00 N ATOM 756 CA PHE A 53 -5.514 6.956 -4.692 1.00 0.00 C ATOM 757 C PHE A 53 -6.983 6.579 -4.844 1.00 0.00 C ATOM 758 O PHE A 53 -7.620 6.133 -3.886 1.00 0.00 O ATOM 759 CB PHE A 53 -5.322 7.687 -3.338 1.00 0.00 C ATOM 760 CG PHE A 53 -3.929 7.530 -2.794 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.855 8.320 -3.204 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.750 6.617 -1.752 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.636 8.273 -2.515 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.527 6.493 -1.113 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.470 7.325 -1.490 1.00 0.00 C ATOM 0 H PHE A 53 -5.329 8.718 -5.816 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.888 6.064 -4.675 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.542 8.747 -3.466 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.038 7.298 -2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.964 8.972 -4.058 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.578 5.998 -1.440 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.837 8.954 -2.767 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.392 5.760 -0.331 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.517 7.239 -0.990 1.00 0.00 H new ATOM 775 N GLY A 54 -7.451 6.569 -6.088 1.00 0.00 N ATOM 776 CA GLY A 54 -8.713 5.913 -6.421 1.00 0.00 C ATOM 777 C GLY A 54 -8.462 4.793 -7.432 1.00 0.00 C ATOM 778 O GLY A 54 -7.370 4.706 -8.002 1.00 0.00 O ATOM 0 H GLY A 54 -6.979 7.005 -6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.171 5.506 -5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -9.413 6.639 -6.835 1.00 0.00 H new ATOM 782 N LYS A 55 -9.558 4.193 -7.896 1.00 0.00 N ATOM 783 CA LYS A 55 -9.535 3.379 -9.103 1.00 0.00 C ATOM 784 C LYS A 55 -9.118 4.235 -10.304 1.00 0.00 C ATOM 785 O LYS A 55 -8.794 5.414 -10.142 1.00 0.00 O ATOM 786 CB LYS A 55 -10.892 2.746 -9.399 1.00 0.00 C ATOM 787 CG LYS A 55 -11.585 2.152 -8.173 1.00 0.00 C ATOM 788 CD LYS A 55 -13.078 2.425 -8.141 1.00 0.00 C ATOM 789 CE LYS A 55 -13.534 3.231 -6.993 1.00 0.00 C ATOM 790 NZ LYS A 55 -14.496 2.505 -6.156 1.00 0.00 N ATOM 0 H LYS A 55 -10.473 4.258 -7.450 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.815 2.579 -8.934 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.543 3.500 -9.842 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.760 1.961 -10.144 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.418 1.075 -8.155 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.128 2.560 -7.272 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.360 2.937 -9.061 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.607 1.472 -8.131 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.674 3.520 -6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.992 4.151 -7.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.790 3.108 -5.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -15.329 2.252 -6.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.052 1.640 -5.788 1.00 0.00 H new ATOM 804 N CYS A 56 -8.862 3.565 -11.423 1.00 0.00 N ATOM 805 CA CYS A 56 -7.971 4.123 -12.452 1.00 0.00 C ATOM 806 C CYS A 56 -8.753 5.062 -13.360 1.00 0.00 C ATOM 807 O CYS A 56 -9.987 4.964 -13.434 1.00 0.00 O ATOM 808 CB CYS A 56 -7.301 3.000 -13.233 1.00 0.00 C ATOM 809 SG CYS A 56 -5.628 3.353 -13.815 1.00 0.00 S ATOM 810 OXT CYS A 56 -8.168 5.986 -13.945 1.00 0.00 O ATOM 0 H CYS A 56 -9.249 2.648 -11.645 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.181 4.704 -11.976 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.268 2.111 -12.603 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.924 2.757 -14.094 1.00 0.00 H new