USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 100:sc= -0.832 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.1! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.757) USER MOD Single : A 15 ASN : amide:sc= -0.371 K(o=-0.37,f=-4.2!) USER MOD Single : A 16 THR OG1 : rot 36:sc= 1.09 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -8:sc= 0.36 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 152:sc= -0.02 (180deg=-0.373) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 4.199 0.585 9.338 1.00 15.00 N ATOM 19 CA VAL A 2 2.939 0.687 8.548 1.00 15.00 C ATOM 20 C VAL A 2 1.725 0.553 9.473 1.00 15.00 C ATOM 21 O VAL A 2 1.566 -0.435 10.163 1.00 15.00 O ATOM 22 CB VAL A 2 2.993 -0.481 7.562 1.00 15.00 C ATOM 23 CG1 VAL A 2 1.667 -0.573 6.806 1.00 15.00 C ATOM 24 CG2 VAL A 2 4.132 -0.255 6.565 1.00 15.00 C ATOM 0 HA VAL A 2 2.847 1.646 8.038 1.00 15.00 H new ATOM 0 HB VAL A 2 3.165 -1.408 8.108 1.00 15.00 H new ATOM 0 HG11 VAL A 2 1.706 -1.405 6.103 1.00 15.00 H new ATOM 0 HG12 VAL A 2 0.855 -0.734 7.515 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.494 0.355 6.260 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.171 -1.087 5.862 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.959 0.673 6.020 1.00 15.00 H new ATOM 0 HG23 VAL A 2 5.078 -0.189 7.102 1.00 15.00 H new ATOM 34 N THR A 3 0.868 1.536 9.491 1.00 15.00 N ATOM 35 CA THR A 3 -0.334 1.463 10.372 1.00 15.00 C ATOM 36 C THR A 3 -1.610 1.462 9.527 1.00 15.00 C ATOM 37 O THR A 3 -2.267 2.473 9.376 1.00 15.00 O ATOM 38 CB THR A 3 -0.271 2.718 11.245 1.00 15.00 C ATOM 39 OG1 THR A 3 -1.362 2.714 12.155 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.348 3.964 10.361 1.00 15.00 C ATOM 0 H THR A 3 0.947 2.387 8.934 1.00 15.00 H new ATOM 0 HA THR A 3 -0.348 0.553 10.972 1.00 15.00 H new ATOM 0 HB THR A 3 0.667 2.727 11.800 1.00 15.00 H new ATOM 0 HG1 THR A 3 -1.323 3.516 12.716 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.303 4.856 10.985 1.00 15.00 H new ATOM 0 HG22 THR A 3 0.489 3.967 9.663 1.00 15.00 H new ATOM 0 HG23 THR A 3 -1.285 3.958 9.804 1.00 15.00 H new ATOM 48 N CYS A 4 -1.965 0.335 8.973 1.00 15.00 N ATOM 49 CA CYS A 4 -3.197 0.271 8.138 1.00 15.00 C ATOM 50 C CYS A 4 -3.837 -1.114 8.252 1.00 15.00 C ATOM 51 O CYS A 4 -3.253 -2.037 8.783 1.00 15.00 O ATOM 52 CB CYS A 4 -2.719 0.524 6.708 1.00 15.00 C ATOM 53 SG CYS A 4 -1.392 -0.640 6.303 1.00 15.00 S ATOM 0 H CYS A 4 -1.455 -0.544 9.063 1.00 15.00 H new ATOM 0 HA CYS A 4 -3.948 0.996 8.451 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -3.547 0.406 6.010 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -2.362 1.549 6.608 1.00 15.00 H new ATOM 58 N GLU A 5 -5.033 -1.267 7.755 1.00 15.00 N ATOM 59 CA GLU A 5 -5.705 -2.595 7.832 1.00 15.00 C ATOM 60 C GLU A 5 -5.340 -3.437 6.608 1.00 15.00 C ATOM 61 O GLU A 5 -5.112 -2.908 5.537 1.00 15.00 O ATOM 62 CB GLU A 5 -7.201 -2.281 7.842 1.00 15.00 C ATOM 63 CG GLU A 5 -7.565 -1.578 9.151 1.00 15.00 C ATOM 64 CD GLU A 5 -7.474 -2.574 10.307 1.00 15.00 C ATOM 65 OE1 GLU A 5 -7.370 -3.759 10.037 1.00 15.00 O ATOM 66 OE2 GLU A 5 -7.509 -2.135 11.445 1.00 15.00 O ATOM 0 H GLU A 5 -5.574 -0.532 7.300 1.00 15.00 H new ATOM 0 HA GLU A 5 -5.404 -3.164 8.712 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.456 -1.647 6.993 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -7.777 -3.200 7.738 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -6.891 -0.739 9.326 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -8.573 -1.169 9.088 1.00 15.00 H new ATOM 73 N PRO A 6 -5.295 -4.724 6.809 1.00 15.00 N ATOM 74 CA PRO A 6 -4.954 -5.655 5.706 1.00 15.00 C ATOM 75 C PRO A 6 -6.105 -5.726 4.699 1.00 15.00 C ATOM 76 O PRO A 6 -7.213 -6.095 5.032 1.00 15.00 O ATOM 77 CB PRO A 6 -4.753 -6.991 6.415 1.00 15.00 C ATOM 78 CG PRO A 6 -5.549 -6.884 7.676 1.00 15.00 C ATOM 79 CD PRO A 6 -5.557 -5.429 8.068 1.00 15.00 C ATOM 0 HA PRO A 6 -4.076 -5.351 5.137 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -5.099 -7.821 5.799 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -3.699 -7.170 6.628 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.565 -7.248 7.523 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -5.107 -7.494 8.464 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.515 -5.136 8.498 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -4.793 -5.212 8.814 1.00 15.00 H new ATOM 87 N GLY A 7 -5.850 -5.364 3.472 1.00 15.00 N ATOM 88 CA GLY A 7 -6.928 -5.399 2.443 1.00 15.00 C ATOM 89 C GLY A 7 -7.553 -4.010 2.327 1.00 15.00 C ATOM 90 O GLY A 7 -8.757 -3.856 2.316 1.00 15.00 O ATOM 0 H GLY A 7 -4.941 -5.045 3.137 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.520 -5.709 1.481 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.687 -6.131 2.718 1.00 15.00 H new ATOM 94 N THR A 8 -6.736 -2.993 2.248 1.00 15.00 N ATOM 95 CA THR A 8 -7.276 -1.606 2.139 1.00 15.00 C ATOM 96 C THR A 8 -6.264 -0.682 1.453 1.00 15.00 C ATOM 97 O THR A 8 -6.633 0.244 0.761 1.00 15.00 O ATOM 98 CB THR A 8 -7.511 -1.159 3.584 1.00 15.00 C ATOM 99 OG1 THR A 8 -8.159 -2.200 4.301 1.00 15.00 O ATOM 100 CG2 THR A 8 -8.386 0.095 3.596 1.00 15.00 C ATOM 0 H THR A 8 -5.718 -3.063 2.254 1.00 15.00 H new ATOM 0 HA THR A 8 -8.187 -1.570 1.542 1.00 15.00 H new ATOM 0 HB THR A 8 -6.554 -0.935 4.056 1.00 15.00 H new ATOM 0 HG1 THR A 8 -7.500 -2.686 4.840 1.00 15.00 H new ATOM 0 HG21 THR A 8 -8.553 0.412 4.625 1.00 15.00 H new ATOM 0 HG22 THR A 8 -7.886 0.893 3.047 1.00 15.00 H new ATOM 0 HG23 THR A 8 -9.344 -0.125 3.125 1.00 15.00 H new ATOM 108 N THR A 9 -4.994 -0.925 1.648 1.00 15.00 N ATOM 109 CA THR A 9 -3.950 -0.064 1.019 1.00 15.00 C ATOM 110 C THR A 9 -4.361 1.410 1.078 1.00 15.00 C ATOM 111 O THR A 9 -5.264 1.787 1.798 1.00 15.00 O ATOM 112 CB THR A 9 -3.845 -0.543 -0.434 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.690 0.026 -1.034 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.086 -0.117 -1.219 1.00 15.00 C ATOM 0 H THR A 9 -4.633 -1.689 2.220 1.00 15.00 H new ATOM 0 HA THR A 9 -2.994 -0.142 1.537 1.00 15.00 H new ATOM 0 HB THR A 9 -3.771 -1.630 -0.447 1.00 15.00 H new ATOM 0 HG1 THR A 9 -2.619 -0.280 -1.962 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.001 -0.462 -2.249 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.974 -0.554 -0.762 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.169 0.970 -1.206 1.00 15.00 H new ATOM 122 N PHE A 10 -3.696 2.247 0.333 1.00 15.00 N ATOM 123 CA PHE A 10 -4.041 3.699 0.348 1.00 15.00 C ATOM 124 C PHE A 10 -3.094 4.471 -0.572 1.00 15.00 C ATOM 125 O PHE A 10 -2.294 3.894 -1.281 1.00 15.00 O ATOM 126 CB PHE A 10 -3.868 4.148 1.803 1.00 15.00 C ATOM 127 CG PHE A 10 -2.636 3.505 2.398 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.372 4.067 2.175 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.759 2.344 3.168 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.233 3.467 2.726 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.621 1.744 3.718 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.357 2.304 3.497 1.00 15.00 C ATOM 0 H PHE A 10 -2.928 1.990 -0.287 1.00 15.00 H new ATOM 0 HA PHE A 10 -5.055 3.883 -0.008 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.781 5.233 1.850 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.748 3.874 2.384 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -1.276 4.962 1.579 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.733 1.910 3.338 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.741 3.901 2.556 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.718 0.848 4.313 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.521 1.840 3.920 1.00 15.00 H new ATOM 142 N LYS A 11 -3.180 5.772 -0.571 1.00 15.00 N ATOM 143 CA LYS A 11 -2.287 6.575 -1.453 1.00 15.00 C ATOM 144 C LYS A 11 -1.147 7.195 -0.640 1.00 15.00 C ATOM 145 O LYS A 11 -1.321 8.190 0.034 1.00 15.00 O ATOM 146 CB LYS A 11 -3.187 7.663 -2.038 1.00 15.00 C ATOM 147 CG LYS A 11 -3.669 7.229 -3.425 1.00 15.00 C ATOM 148 CD LYS A 11 -4.509 8.344 -4.052 1.00 15.00 C ATOM 149 CE LYS A 11 -3.810 8.862 -5.311 1.00 15.00 C ATOM 150 NZ LYS A 11 -4.240 7.938 -6.398 1.00 15.00 N ATOM 0 H LYS A 11 -3.828 6.313 0.001 1.00 15.00 H new ATOM 0 HA LYS A 11 -1.821 5.969 -2.230 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -4.040 7.837 -1.382 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -2.641 8.604 -2.108 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -2.815 7.002 -4.063 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -4.260 6.316 -3.346 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -5.502 7.969 -4.302 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -4.645 9.156 -3.338 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -4.100 9.890 -5.529 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -2.727 8.855 -5.192 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -3.801 8.229 -7.295 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -3.944 6.968 -6.166 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -5.275 7.971 -6.493 1.00 15.00 H new ATOM 164 N ASP A 12 0.019 6.616 -0.705 1.00 15.00 N ATOM 165 CA ASP A 12 1.173 7.169 0.051 1.00 15.00 C ATOM 166 C ASP A 12 2.329 7.429 -0.910 1.00 15.00 C ATOM 167 O ASP A 12 2.267 7.092 -2.076 1.00 15.00 O ATOM 168 CB ASP A 12 1.553 6.080 1.051 1.00 15.00 C ATOM 169 CG ASP A 12 2.194 6.719 2.284 1.00 15.00 C ATOM 170 OD1 ASP A 12 2.055 7.921 2.444 1.00 15.00 O ATOM 171 OD2 ASP A 12 2.813 5.996 3.047 1.00 15.00 O ATOM 0 H ASP A 12 0.222 5.780 -1.252 1.00 15.00 H new ATOM 0 HA ASP A 12 0.936 8.110 0.548 1.00 15.00 H new ATOM 0 HB2 ASP A 12 0.668 5.513 1.341 1.00 15.00 H new ATOM 0 HB3 ASP A 12 2.246 5.376 0.591 1.00 15.00 H new ATOM 176 N LYS A 13 3.387 8.014 -0.434 1.00 15.00 N ATOM 177 CA LYS A 13 4.546 8.280 -1.329 1.00 15.00 C ATOM 178 C LYS A 13 4.049 8.867 -2.650 1.00 15.00 C ATOM 179 O LYS A 13 3.098 9.623 -2.682 1.00 15.00 O ATOM 180 CB LYS A 13 5.210 6.922 -1.566 1.00 15.00 C ATOM 181 CG LYS A 13 5.045 6.048 -0.324 1.00 15.00 C ATOM 182 CD LYS A 13 6.320 5.236 -0.085 1.00 15.00 C ATOM 183 CE LYS A 13 7.225 5.981 0.901 1.00 15.00 C ATOM 184 NZ LYS A 13 8.507 5.219 0.905 1.00 15.00 N ATOM 0 H LYS A 13 3.502 8.320 0.532 1.00 15.00 H new ATOM 0 HA LYS A 13 5.246 8.993 -0.893 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.761 6.432 -2.430 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.268 7.057 -1.790 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.832 6.672 0.544 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.195 5.378 -0.451 1.00 15.00 H new ATOM 0 HD2 LYS A 13 6.068 4.252 0.309 1.00 15.00 H new ATOM 0 HD3 LYS A 13 6.844 5.077 -1.027 1.00 15.00 H new ATOM 0 HE2 LYS A 13 7.381 7.014 0.589 1.00 15.00 H new ATOM 0 HE3 LYS A 13 6.782 6.012 1.896 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 9.001 5.375 1.807 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 8.308 4.205 0.790 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 9.107 5.545 0.121 1.00 15.00 H new ATOM 198 N CYS A 14 4.677 8.529 -3.740 1.00 15.00 N ATOM 199 CA CYS A 14 4.225 9.076 -5.051 1.00 15.00 C ATOM 200 C CYS A 14 3.389 8.026 -5.787 1.00 15.00 C ATOM 201 O CYS A 14 3.151 8.131 -6.974 1.00 15.00 O ATOM 202 CB CYS A 14 5.499 9.396 -5.855 1.00 15.00 C ATOM 203 SG CYS A 14 6.909 9.659 -4.756 1.00 15.00 S ATOM 0 H CYS A 14 5.480 7.901 -3.782 1.00 15.00 H new ATOM 0 HA CYS A 14 3.610 9.966 -4.921 1.00 15.00 H new ATOM 0 HB2 CYS A 14 5.716 8.577 -6.541 1.00 15.00 H new ATOM 0 HB3 CYS A 14 5.336 10.286 -6.463 1.00 15.00 H new ATOM 208 N ASN A 15 2.943 7.008 -5.095 1.00 15.00 N ATOM 209 CA ASN A 15 2.131 5.955 -5.772 1.00 15.00 C ATOM 210 C ASN A 15 1.117 5.339 -4.802 1.00 15.00 C ATOM 211 O ASN A 15 -0.007 5.789 -4.697 1.00 15.00 O ATOM 212 CB ASN A 15 3.146 4.903 -6.221 1.00 15.00 C ATOM 213 CG ASN A 15 3.758 5.321 -7.559 1.00 15.00 C ATOM 214 OD1 ASN A 15 3.133 6.015 -8.336 1.00 15.00 O ATOM 215 ND2 ASN A 15 4.963 4.925 -7.863 1.00 15.00 N ATOM 0 H ASN A 15 3.105 6.862 -4.099 1.00 15.00 H new ATOM 0 HA ASN A 15 1.557 6.359 -6.606 1.00 15.00 H new ATOM 0 HB2 ASN A 15 3.928 4.794 -5.470 1.00 15.00 H new ATOM 0 HB3 ASN A 15 2.660 3.932 -6.319 1.00 15.00 H new ATOM 0 HD21 ASN A 15 5.380 5.198 -8.753 1.00 15.00 H new ATOM 0 HD22 ASN A 15 5.488 4.342 -7.211 1.00 15.00 H new ATOM 222 N THR A 16 1.499 4.304 -4.103 1.00 15.00 N ATOM 223 CA THR A 16 0.546 3.654 -3.156 1.00 15.00 C ATOM 224 C THR A 16 1.286 2.718 -2.209 1.00 15.00 C ATOM 225 O THR A 16 2.471 2.480 -2.337 1.00 15.00 O ATOM 226 CB THR A 16 -0.427 2.885 -4.062 1.00 15.00 C ATOM 227 OG1 THR A 16 -1.488 3.749 -4.447 1.00 15.00 O ATOM 228 CG2 THR A 16 -1.004 1.673 -3.324 1.00 15.00 C ATOM 0 H THR A 16 2.426 3.881 -4.146 1.00 15.00 H new ATOM 0 HA THR A 16 0.028 4.371 -2.520 1.00 15.00 H new ATOM 0 HB THR A 16 0.112 2.536 -4.943 1.00 15.00 H new ATOM 0 HG1 THR A 16 -1.141 4.657 -4.575 1.00 15.00 H new ATOM 0 HG21 THR A 16 -1.691 1.140 -3.981 1.00 15.00 H new ATOM 0 HG22 THR A 16 -0.193 1.007 -3.029 1.00 15.00 H new ATOM 0 HG23 THR A 16 -1.539 2.009 -2.435 1.00 15.00 H new ATOM 236 N CYS A 17 0.585 2.207 -1.242 1.00 15.00 N ATOM 237 CA CYS A 17 1.219 1.305 -0.253 1.00 15.00 C ATOM 238 C CYS A 17 0.226 0.214 0.164 1.00 15.00 C ATOM 239 O CYS A 17 -0.550 0.384 1.083 1.00 15.00 O ATOM 240 CB CYS A 17 1.535 2.227 0.921 1.00 15.00 C ATOM 241 SG CYS A 17 3.320 2.525 1.037 1.00 15.00 S ATOM 0 H CYS A 17 -0.410 2.378 -1.094 1.00 15.00 H new ATOM 0 HA CYS A 17 2.104 0.794 -0.633 1.00 15.00 H new ATOM 0 HB2 CYS A 17 1.010 3.174 0.798 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.174 1.781 1.848 1.00 15.00 H new ATOM 246 N ARG A 18 0.242 -0.900 -0.512 1.00 15.00 N ATOM 247 CA ARG A 18 -0.703 -2.004 -0.169 1.00 15.00 C ATOM 248 C ARG A 18 -0.486 -2.472 1.273 1.00 15.00 C ATOM 249 O ARG A 18 0.610 -2.820 1.665 1.00 15.00 O ATOM 250 CB ARG A 18 -0.370 -3.118 -1.165 1.00 15.00 C ATOM 251 CG ARG A 18 -0.849 -4.470 -0.628 1.00 15.00 C ATOM 252 CD ARG A 18 -2.378 -4.495 -0.574 1.00 15.00 C ATOM 253 NE ARG A 18 -2.727 -5.919 -0.312 1.00 15.00 N ATOM 254 CZ ARG A 18 -3.921 -6.363 -0.597 1.00 15.00 C ATOM 255 NH1 ARG A 18 -4.310 -6.428 -1.841 1.00 15.00 N ATOM 256 NH2 ARG A 18 -4.722 -6.740 0.361 1.00 15.00 N ATOM 0 H ARG A 18 0.871 -1.096 -1.291 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.746 -1.695 -0.233 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.844 -2.911 -2.124 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.705 -3.149 -1.341 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -0.486 -5.275 -1.267 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -0.438 -4.643 0.367 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -2.757 -3.844 0.214 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -2.813 -4.147 -1.511 1.00 15.00 H new ATOM 0 HE ARG A 18 -2.032 -6.548 0.091 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -3.682 -6.132 -2.588 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -5.242 -6.775 -2.066 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -4.415 -6.688 1.332 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -5.655 -7.087 0.139 1.00 15.00 H new ATOM 270 N CYS A 19 -1.528 -2.491 2.061 1.00 15.00 N ATOM 271 CA CYS A 19 -1.390 -2.947 3.474 1.00 15.00 C ATOM 272 C CYS A 19 -1.350 -4.477 3.524 1.00 15.00 C ATOM 273 O CYS A 19 -2.304 -5.146 3.180 1.00 15.00 O ATOM 274 CB CYS A 19 -2.633 -2.412 4.186 1.00 15.00 C ATOM 275 SG CYS A 19 -2.346 -2.390 5.973 1.00 15.00 S ATOM 0 H CYS A 19 -2.469 -2.210 1.786 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.473 -2.589 3.942 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -2.863 -1.407 3.832 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.495 -3.037 3.954 1.00 15.00 H new ATOM 280 N GLY A 20 -0.246 -5.033 3.939 1.00 15.00 N ATOM 281 CA GLY A 20 -0.130 -6.518 4.005 1.00 15.00 C ATOM 282 C GLY A 20 -1.301 -7.101 4.797 1.00 15.00 C ATOM 283 O GLY A 20 -2.135 -6.384 5.315 1.00 15.00 O ATOM 0 H GLY A 20 0.585 -4.521 4.237 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -0.118 -6.935 2.998 1.00 15.00 H new ATOM 0 HA3 GLY A 20 0.813 -6.797 4.476 1.00 15.00 H new ATOM 287 N SER A 21 -1.367 -8.402 4.895 1.00 15.00 N ATOM 288 CA SER A 21 -2.480 -9.042 5.653 1.00 15.00 C ATOM 289 C SER A 21 -2.255 -8.878 7.158 1.00 15.00 C ATOM 290 O SER A 21 -3.112 -9.188 7.962 1.00 15.00 O ATOM 291 CB SER A 21 -2.424 -10.518 5.263 1.00 15.00 C ATOM 292 OG SER A 21 -3.745 -11.040 5.204 1.00 15.00 O ATOM 0 H SER A 21 -0.696 -9.050 4.482 1.00 15.00 H new ATOM 0 HA SER A 21 -3.448 -8.595 5.425 1.00 15.00 H new ATOM 0 HB2 SER A 21 -1.932 -10.632 4.297 1.00 15.00 H new ATOM 0 HB3 SER A 21 -1.833 -11.076 5.989 1.00 15.00 H new ATOM 0 HG SER A 21 -3.712 -11.987 4.952 1.00 15.00 H new ATOM 298 N ASP A 22 -1.109 -8.391 7.544 1.00 15.00 N ATOM 299 CA ASP A 22 -0.828 -8.204 8.995 1.00 15.00 C ATOM 300 C ASP A 22 -0.980 -6.728 9.372 1.00 15.00 C ATOM 301 O ASP A 22 -0.706 -6.330 10.487 1.00 15.00 O ATOM 302 CB ASP A 22 0.619 -8.662 9.182 1.00 15.00 C ATOM 303 CG ASP A 22 0.636 -10.120 9.649 1.00 15.00 C ATOM 304 OD1 ASP A 22 0.138 -10.380 10.731 1.00 15.00 O ATOM 305 OD2 ASP A 22 1.147 -10.949 8.915 1.00 15.00 O ATOM 0 H ASP A 22 -0.354 -8.114 6.917 1.00 15.00 H new ATOM 0 HA ASP A 22 -1.515 -8.767 9.627 1.00 15.00 H new ATOM 0 HB2 ASP A 22 1.167 -8.563 8.245 1.00 15.00 H new ATOM 0 HB3 ASP A 22 1.121 -8.029 9.914 1.00 15.00 H new ATOM 310 N GLY A 23 -1.418 -5.914 8.450 1.00 15.00 N ATOM 311 CA GLY A 23 -1.591 -4.464 8.755 1.00 15.00 C ATOM 312 C GLY A 23 -0.222 -3.793 8.886 1.00 15.00 C ATOM 313 O GLY A 23 0.108 -2.886 8.149 1.00 15.00 O ATOM 0 H GLY A 23 -1.663 -6.190 7.499 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -2.167 -3.983 7.964 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -2.155 -4.343 9.680 1.00 15.00 H new ATOM 317 N LYS A 24 0.574 -4.227 9.824 1.00 15.00 N ATOM 318 CA LYS A 24 1.920 -3.607 10.008 1.00 15.00 C ATOM 319 C LYS A 24 2.907 -4.148 8.969 1.00 15.00 C ATOM 320 O LYS A 24 3.999 -4.565 9.297 1.00 15.00 O ATOM 321 CB LYS A 24 2.352 -4.019 11.416 1.00 15.00 C ATOM 322 CG LYS A 24 2.914 -2.803 12.153 1.00 15.00 C ATOM 323 CD LYS A 24 3.063 -3.132 13.640 1.00 15.00 C ATOM 324 CE LYS A 24 1.718 -2.941 14.343 1.00 15.00 C ATOM 325 NZ LYS A 24 1.721 -1.524 14.797 1.00 15.00 N ATOM 0 H LYS A 24 0.352 -4.983 10.471 1.00 15.00 H new ATOM 0 HA LYS A 24 1.893 -2.524 9.884 1.00 15.00 H new ATOM 0 HB2 LYS A 24 1.503 -4.429 11.963 1.00 15.00 H new ATOM 0 HB3 LYS A 24 3.105 -4.805 11.361 1.00 15.00 H new ATOM 0 HG2 LYS A 24 3.880 -2.524 11.733 1.00 15.00 H new ATOM 0 HG3 LYS A 24 2.251 -1.947 12.023 1.00 15.00 H new ATOM 0 HD2 LYS A 24 3.407 -4.159 13.763 1.00 15.00 H new ATOM 0 HD3 LYS A 24 3.816 -2.487 14.092 1.00 15.00 H new ATOM 0 HE2 LYS A 24 0.887 -3.137 13.666 1.00 15.00 H new ATOM 0 HE3 LYS A 24 1.611 -3.625 15.185 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 0.829 -1.315 15.290 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 2.519 -1.369 15.446 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 1.817 -0.896 13.974 1.00 15.00 H new ATOM 339 N SER A 25 2.532 -4.142 7.719 1.00 15.00 N ATOM 340 CA SER A 25 3.449 -4.653 6.660 1.00 15.00 C ATOM 341 C SER A 25 2.907 -4.282 5.278 1.00 15.00 C ATOM 342 O SER A 25 2.014 -4.922 4.764 1.00 15.00 O ATOM 343 CB SER A 25 3.458 -6.171 6.841 1.00 15.00 C ATOM 344 OG SER A 25 4.173 -6.501 8.026 1.00 15.00 O ATOM 0 H SER A 25 1.629 -3.805 7.385 1.00 15.00 H new ATOM 0 HA SER A 25 4.450 -4.229 6.738 1.00 15.00 H new ATOM 0 HB2 SER A 25 2.437 -6.547 6.903 1.00 15.00 H new ATOM 0 HB3 SER A 25 3.922 -6.649 5.978 1.00 15.00 H new ATOM 0 HG SER A 25 4.600 -5.696 8.385 1.00 15.00 H new ATOM 350 N ALA A 26 3.435 -3.253 4.674 1.00 15.00 N ATOM 351 CA ALA A 26 2.938 -2.848 3.329 1.00 15.00 C ATOM 352 C ALA A 26 4.018 -3.072 2.272 1.00 15.00 C ATOM 353 O ALA A 26 5.178 -3.254 2.582 1.00 15.00 O ATOM 354 CB ALA A 26 2.615 -1.358 3.454 1.00 15.00 C ATOM 0 H ALA A 26 4.187 -2.677 5.052 1.00 15.00 H new ATOM 0 HA ALA A 26 2.069 -3.430 3.022 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.242 -0.985 2.500 1.00 15.00 H new ATOM 0 HB2 ALA A 26 1.855 -1.214 4.222 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.517 -0.812 3.729 1.00 15.00 H new ATOM 360 N ALA A 27 3.644 -3.056 1.023 1.00 15.00 N ATOM 361 CA ALA A 27 4.648 -3.264 -0.058 1.00 15.00 C ATOM 362 C ALA A 27 4.949 -1.934 -0.746 1.00 15.00 C ATOM 363 O ALA A 27 6.081 -1.498 -0.816 1.00 15.00 O ATOM 364 CB ALA A 27 3.984 -4.230 -1.038 1.00 15.00 C ATOM 0 H ALA A 27 2.687 -2.908 0.704 1.00 15.00 H new ATOM 0 HA ALA A 27 5.592 -3.656 0.321 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.664 -4.433 -1.866 1.00 15.00 H new ATOM 0 HB2 ALA A 27 3.747 -5.162 -0.526 1.00 15.00 H new ATOM 0 HB3 ALA A 27 3.067 -3.784 -1.423 1.00 15.00 H new ATOM 370 N CYS A 28 3.935 -1.291 -1.245 1.00 15.00 N ATOM 371 CA CYS A 28 4.128 0.020 -1.929 1.00 15.00 C ATOM 372 C CYS A 28 4.924 -0.155 -3.224 1.00 15.00 C ATOM 373 O CYS A 28 5.866 -0.921 -3.289 1.00 15.00 O ATOM 374 CB CYS A 28 4.906 0.886 -0.934 1.00 15.00 C ATOM 375 SG CYS A 28 4.178 0.726 0.717 1.00 15.00 S ATOM 0 H CYS A 28 2.970 -1.619 -1.209 1.00 15.00 H new ATOM 0 HA CYS A 28 3.176 0.473 -2.206 1.00 15.00 H new ATOM 0 HB2 CYS A 28 5.952 0.580 -0.912 1.00 15.00 H new ATOM 0 HB3 CYS A 28 4.885 1.929 -1.251 1.00 15.00 H new ATOM 380 N THR A 29 4.553 0.556 -4.254 1.00 15.00 N ATOM 381 CA THR A 29 5.288 0.440 -5.547 1.00 15.00 C ATOM 382 C THR A 29 5.977 1.767 -5.883 1.00 15.00 C ATOM 383 O THR A 29 5.437 2.597 -6.587 1.00 15.00 O ATOM 384 CB THR A 29 4.218 0.115 -6.588 1.00 15.00 C ATOM 385 OG1 THR A 29 4.835 -0.084 -7.852 1.00 15.00 O ATOM 386 CG2 THR A 29 3.225 1.276 -6.682 1.00 15.00 C ATOM 0 H THR A 29 3.772 1.213 -4.256 1.00 15.00 H new ATOM 0 HA THR A 29 6.065 -0.324 -5.512 1.00 15.00 H new ATOM 0 HB THR A 29 3.688 -0.791 -6.294 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.150 -0.294 -8.521 1.00 15.00 H new ATOM 0 HG21 THR A 29 2.462 1.043 -7.425 1.00 15.00 H new ATOM 0 HG22 THR A 29 2.752 1.430 -5.712 1.00 15.00 H new ATOM 0 HG23 THR A 29 3.753 2.183 -6.976 1.00 15.00 H new ATOM 394 N LEU A 30 7.165 1.971 -5.385 1.00 15.00 N ATOM 395 CA LEU A 30 7.891 3.242 -5.677 1.00 15.00 C ATOM 396 C LEU A 30 9.296 2.937 -6.204 1.00 15.00 C ATOM 397 O LEU A 30 9.952 2.019 -5.752 1.00 15.00 O ATOM 398 CB LEU A 30 7.967 3.978 -4.337 1.00 15.00 C ATOM 399 CG LEU A 30 8.333 2.991 -3.227 1.00 15.00 C ATOM 400 CD1 LEU A 30 9.213 3.689 -2.188 1.00 15.00 C ATOM 401 CD2 LEU A 30 7.054 2.488 -2.554 1.00 15.00 C ATOM 0 H LEU A 30 7.666 1.313 -4.788 1.00 15.00 H new ATOM 0 HA LEU A 30 7.388 3.839 -6.438 1.00 15.00 H new ATOM 0 HB2 LEU A 30 8.711 4.773 -4.390 1.00 15.00 H new ATOM 0 HB3 LEU A 30 7.010 4.451 -4.116 1.00 15.00 H new ATOM 0 HG LEU A 30 8.877 2.149 -3.655 1.00 15.00 H new ATOM 0 HD11 LEU A 30 9.472 2.984 -1.398 1.00 15.00 H new ATOM 0 HD12 LEU A 30 10.124 4.050 -2.666 1.00 15.00 H new ATOM 0 HD13 LEU A 30 8.671 4.531 -1.759 1.00 15.00 H new ATOM 0 HD21 LEU A 30 7.312 1.784 -1.762 1.00 15.00 H new ATOM 0 HD22 LEU A 30 6.512 3.332 -2.127 1.00 15.00 H new ATOM 0 HD23 LEU A 30 6.426 1.989 -3.292 1.00 15.00 H new ATOM 413 N LYS A 31 9.761 3.696 -7.157 1.00 15.00 N ATOM 414 CA LYS A 31 11.122 3.445 -7.711 1.00 15.00 C ATOM 415 C LYS A 31 11.973 4.715 -7.623 1.00 15.00 C ATOM 416 O LYS A 31 13.110 4.682 -7.197 1.00 15.00 O ATOM 417 CB LYS A 31 10.886 3.058 -9.172 1.00 15.00 C ATOM 418 CG LYS A 31 11.787 1.876 -9.541 1.00 15.00 C ATOM 419 CD LYS A 31 11.265 0.606 -8.866 1.00 15.00 C ATOM 420 CE LYS A 31 9.968 0.159 -9.547 1.00 15.00 C ATOM 421 NZ LYS A 31 10.403 -0.491 -10.815 1.00 15.00 N ATOM 0 H LYS A 31 9.259 4.478 -7.576 1.00 15.00 H new ATOM 0 HA LYS A 31 11.655 2.669 -7.163 1.00 15.00 H new ATOM 0 HB2 LYS A 31 9.840 2.793 -9.324 1.00 15.00 H new ATOM 0 HB3 LYS A 31 11.097 3.907 -9.822 1.00 15.00 H new ATOM 0 HG2 LYS A 31 11.807 1.744 -10.623 1.00 15.00 H new ATOM 0 HG3 LYS A 31 12.811 2.074 -9.225 1.00 15.00 H new ATOM 0 HD2 LYS A 31 12.012 -0.185 -8.929 1.00 15.00 H new ATOM 0 HD3 LYS A 31 11.086 0.792 -7.807 1.00 15.00 H new ATOM 0 HE2 LYS A 31 9.411 -0.536 -8.918 1.00 15.00 H new ATOM 0 HE3 LYS A 31 9.312 1.007 -9.743 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 9.704 -1.208 -11.095 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 10.482 0.227 -11.564 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 11.327 -0.946 -10.673 1.00 15.00 H new ATOM 435 N ALA A 32 11.433 5.834 -8.024 1.00 15.00 N ATOM 436 CA ALA A 32 12.213 7.104 -7.964 1.00 15.00 C ATOM 437 C ALA A 32 11.696 7.991 -6.829 1.00 15.00 C ATOM 438 O ALA A 32 12.265 8.045 -5.758 1.00 15.00 O ATOM 439 CB ALA A 32 11.983 7.774 -9.319 1.00 15.00 C ATOM 0 H ALA A 32 10.485 5.924 -8.391 1.00 15.00 H new ATOM 0 HA ALA A 32 13.271 6.930 -7.771 1.00 15.00 H new ATOM 0 HB1 ALA A 32 12.526 8.719 -9.355 1.00 15.00 H new ATOM 0 HB2 ALA A 32 12.341 7.120 -10.114 1.00 15.00 H new ATOM 0 HB3 ALA A 32 10.918 7.962 -9.456 1.00 15.00 H new ATOM 445 N CYS A 33 10.620 8.688 -7.061 1.00 15.00 N ATOM 446 CA CYS A 33 10.057 9.578 -6.003 1.00 15.00 C ATOM 447 C CYS A 33 11.091 10.617 -5.561 1.00 15.00 C ATOM 448 O CYS A 33 12.266 10.490 -5.845 1.00 15.00 O ATOM 449 CB CYS A 33 9.708 8.653 -4.839 1.00 15.00 C ATOM 450 SG CYS A 33 8.039 8.021 -5.059 1.00 15.00 S ATOM 0 H CYS A 33 10.103 8.681 -7.940 1.00 15.00 H new ATOM 0 HA CYS A 33 9.189 10.129 -6.364 1.00 15.00 H new ATOM 0 HB2 CYS A 33 10.418 7.827 -4.791 1.00 15.00 H new ATOM 0 HB3 CYS A 33 9.783 9.193 -3.895 1.00 15.00 H new ATOM 455 N PRO A 34 10.606 11.615 -4.874 1.00 15.00 N ATOM 456 CA PRO A 34 11.480 12.702 -4.372 1.00 15.00 C ATOM 457 C PRO A 34 12.243 12.237 -3.130 1.00 15.00 C ATOM 458 O PRO A 34 12.118 12.811 -2.067 1.00 15.00 O ATOM 459 CB PRO A 34 10.498 13.805 -4.004 1.00 15.00 C ATOM 460 CG PRO A 34 9.212 13.099 -3.713 1.00 15.00 C ATOM 461 CD PRO A 34 9.204 11.820 -4.508 1.00 15.00 C ATOM 0 HA PRO A 34 12.228 13.020 -5.098 1.00 15.00 H new ATOM 0 HB2 PRO A 34 10.844 14.368 -3.137 1.00 15.00 H new ATOM 0 HB3 PRO A 34 10.381 14.517 -4.821 1.00 15.00 H new ATOM 0 HG2 PRO A 34 9.124 12.888 -2.647 1.00 15.00 H new ATOM 0 HG3 PRO A 34 8.362 13.724 -3.985 1.00 15.00 H new ATOM 0 HD2 PRO A 34 8.821 10.987 -3.918 1.00 15.00 H new ATOM 0 HD3 PRO A 34 8.570 11.904 -5.391 1.00 15.00 H new