USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 284 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 18 HIS : no HE2:sc= -0.639 K(o=-3,f=-0.43) USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= -0.941 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.44 K(o=-3,f=-0.43) USER MOD Set 1.4: A 36 SER OG : rot 180:sc= 0 USER MOD Set 1.5: A 38 TYR OH : rot -152:sc= 0.0422 USER MOD Single : A 4 HIS : no HD1:sc= -0.813 K(o=-0.81,f=-0.21) USER MOD Single : A 6 ASN : amide:sc= 0.266 X(o=0.27,f=-0.0067) USER MOD Single : A 11 SER OG : rot -122:sc= 0.0272 USER MOD Single : A 12 HIS : no HD1:sc= -0.0225 X(o=-0.022,f=-0.24) USER MOD Single : A 13 THR OG1 : rot 145:sc= -0.545! USER MOD Single : A 14 GLN : amide:sc= 0.154 K(o=0.15,f=-5.6!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -0.847 15.654 0.357 1.00 0.00 N ATOM 45 CA HIS A 4 -0.259 14.980 1.502 1.00 0.00 C ATOM 46 C HIS A 4 -1.033 13.691 1.792 1.00 0.00 C ATOM 47 O HIS A 4 -2.172 13.737 2.251 1.00 0.00 O ATOM 48 CB HIS A 4 -0.195 15.916 2.710 1.00 0.00 C ATOM 49 CG HIS A 4 -1.384 16.837 2.837 1.00 0.00 C ATOM 50 ND1 HIS A 4 -1.327 18.048 3.505 1.00 0.00 N ATOM 51 CD2 HIS A 4 -2.662 16.712 2.375 1.00 0.00 C ATOM 52 CE1 HIS A 4 -2.521 18.617 3.442 1.00 0.00 C ATOM 53 NE2 HIS A 4 -3.348 17.788 2.742 1.00 0.00 N ATOM 0 HA HIS A 4 0.770 14.703 1.275 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.114 15.317 3.617 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.712 16.517 2.643 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.050 15.879 1.807 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.793 19.571 3.870 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.331 17.965 2.535 1.00 0.00 H new ATOM 61 N PHE A 5 -0.381 12.572 1.511 1.00 0.00 N ATOM 62 CA PHE A 5 -1.003 11.274 1.710 1.00 0.00 C ATOM 63 C PHE A 5 -2.459 11.285 1.238 1.00 0.00 C ATOM 64 O PHE A 5 -3.374 11.458 2.042 1.00 0.00 O ATOM 65 CB PHE A 5 -0.969 10.988 3.213 1.00 0.00 C ATOM 66 CG PHE A 5 -1.859 9.820 3.645 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.956 8.714 2.860 1.00 0.00 C ATOM 68 CD2 PHE A 5 -2.552 9.889 4.813 1.00 0.00 C ATOM 69 CE1 PHE A 5 -2.782 7.629 3.260 1.00 0.00 C ATOM 70 CE2 PHE A 5 -3.377 8.806 5.213 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.475 7.699 4.429 1.00 0.00 C ATOM 0 H PHE A 5 0.571 12.538 1.147 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.470 10.514 1.139 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.059 10.777 3.509 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.278 11.885 3.750 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.405 8.660 1.933 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.474 10.768 5.436 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.860 6.750 2.637 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.927 8.861 6.141 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.103 6.875 4.734 1.00 0.00 H new ATOM 81 N ASN A 6 -2.627 11.098 -0.062 1.00 0.00 N ATOM 82 CA ASN A 6 -3.951 11.142 -0.659 1.00 0.00 C ATOM 83 C ASN A 6 -3.833 10.910 -2.168 1.00 0.00 C ATOM 84 O ASN A 6 -2.731 10.898 -2.713 1.00 0.00 O ATOM 85 CB ASN A 6 -4.609 12.505 -0.441 1.00 0.00 C ATOM 86 CG ASN A 6 -6.057 12.347 0.024 1.00 0.00 C ATOM 87 OD1 ASN A 6 -6.994 12.367 -0.758 1.00 0.00 O ATOM 88 ND2 ASN A 6 -6.190 12.189 1.338 1.00 0.00 N ATOM 0 H ASN A 6 -1.868 10.916 -0.719 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.559 10.369 -0.188 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.045 13.071 0.301 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.581 13.078 -1.368 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.118 12.075 1.747 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.364 12.182 1.937 1.00 0.00 H new ATOM 95 N ASP A 7 -4.985 10.733 -2.798 1.00 0.00 N ATOM 96 CA ASP A 7 -5.026 10.510 -4.234 1.00 0.00 C ATOM 97 C ASP A 7 -4.253 9.232 -4.568 1.00 0.00 C ATOM 98 O ASP A 7 -3.787 9.061 -5.695 1.00 0.00 O ATOM 99 CB ASP A 7 -4.374 11.669 -4.989 1.00 0.00 C ATOM 100 CG ASP A 7 -5.059 12.051 -6.303 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.206 12.628 -6.172 1.00 0.00 O ATOM 102 OD2 ASP A 7 -4.525 11.809 -7.396 1.00 0.00 O ATOM 0 H ASP A 7 -5.897 10.739 -2.341 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.071 10.427 -4.534 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.357 12.543 -4.338 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.337 11.408 -5.200 1.00 0.00 H new ATOM 107 N CYS A 8 -4.138 8.368 -3.571 1.00 0.00 N ATOM 108 CA CYS A 8 -3.406 7.125 -3.737 1.00 0.00 C ATOM 109 C CYS A 8 -3.952 6.407 -4.973 1.00 0.00 C ATOM 110 O CYS A 8 -5.163 6.360 -5.184 1.00 0.00 O ATOM 111 CB CYS A 8 -3.488 6.248 -2.486 1.00 0.00 C ATOM 112 SG CYS A 8 -3.032 4.494 -2.747 1.00 0.00 S ATOM 0 H CYS A 8 -4.540 8.505 -2.644 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.347 7.341 -3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.835 6.669 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.505 6.290 -2.096 1.00 0.00 H new ATOM 117 N PRO A 9 -3.073 5.838 -5.810 1.00 0.00 N ATOM 118 CA PRO A 9 -3.526 5.070 -6.972 1.00 0.00 C ATOM 119 C PRO A 9 -4.204 3.768 -6.575 1.00 0.00 C ATOM 120 O PRO A 9 -4.259 3.428 -5.394 1.00 0.00 O ATOM 121 CB PRO A 9 -2.241 4.821 -7.765 1.00 0.00 C ATOM 122 CG PRO A 9 -1.166 4.840 -6.717 1.00 0.00 C ATOM 123 CD PRO A 9 -1.601 5.877 -5.722 1.00 0.00 C ATOM 0 HA PRO A 9 -4.282 5.602 -7.549 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.273 3.866 -8.289 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.080 5.592 -8.518 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.059 3.863 -6.246 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.198 5.092 -7.151 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.252 5.641 -4.717 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.209 6.863 -5.972 1.00 0.00 H new ATOM 131 N ASP A 10 -4.707 3.070 -7.582 1.00 0.00 N ATOM 132 CA ASP A 10 -5.425 1.828 -7.346 1.00 0.00 C ATOM 133 C ASP A 10 -4.445 0.656 -7.416 1.00 0.00 C ATOM 134 O ASP A 10 -4.489 -0.139 -8.355 1.00 0.00 O ATOM 135 CB ASP A 10 -6.505 1.606 -8.406 1.00 0.00 C ATOM 136 CG ASP A 10 -7.350 0.345 -8.216 1.00 0.00 C ATOM 137 OD1 ASP A 10 -7.616 0.047 -6.989 1.00 0.00 O ATOM 138 OD2 ASP A 10 -7.734 -0.320 -9.189 1.00 0.00 O ATOM 0 H ASP A 10 -4.632 3.340 -8.563 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.892 1.890 -6.363 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.168 2.471 -8.414 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.028 1.561 -9.385 1.00 0.00 H new ATOM 143 N SER A 11 -3.583 0.585 -6.413 1.00 0.00 N ATOM 144 CA SER A 11 -2.782 -0.608 -6.198 1.00 0.00 C ATOM 145 C SER A 11 -1.389 -0.420 -6.803 1.00 0.00 C ATOM 146 O SER A 11 -0.430 -1.059 -6.373 1.00 0.00 O ATOM 147 CB SER A 11 -3.459 -1.842 -6.797 1.00 0.00 C ATOM 148 OG SER A 11 -3.014 -3.047 -6.180 1.00 0.00 O ATOM 0 H SER A 11 -3.422 1.334 -5.740 1.00 0.00 H new ATOM 0 HA SER A 11 -2.686 -0.766 -5.124 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.539 -1.754 -6.683 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.254 -1.885 -7.867 1.00 0.00 H new ATOM 0 HG SER A 11 -2.632 -3.641 -6.860 1.00 0.00 H new ATOM 154 N HIS A 12 -1.323 0.460 -7.791 1.00 0.00 N ATOM 155 CA HIS A 12 -0.055 0.773 -8.430 1.00 0.00 C ATOM 156 C HIS A 12 0.878 1.439 -7.419 1.00 0.00 C ATOM 157 O HIS A 12 2.087 1.510 -7.636 1.00 0.00 O ATOM 158 CB HIS A 12 -0.274 1.622 -9.684 1.00 0.00 C ATOM 159 CG HIS A 12 -1.301 1.057 -10.637 1.00 0.00 C ATOM 160 ND1 HIS A 12 -2.636 1.420 -10.601 1.00 0.00 N ATOM 161 CD2 HIS A 12 -1.174 0.154 -11.650 1.00 0.00 C ATOM 162 CE1 HIS A 12 -3.275 0.757 -11.555 1.00 0.00 C ATOM 163 NE2 HIS A 12 -2.366 -0.027 -12.203 1.00 0.00 N ATOM 0 H HIS A 12 -2.126 0.966 -8.165 1.00 0.00 H new ATOM 0 HA HIS A 12 0.425 -0.147 -8.764 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.584 2.623 -9.383 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.675 1.727 -10.209 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.258 -0.332 -11.951 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.329 0.826 -11.779 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.570 -0.650 -12.984 1.00 0.00 H new ATOM 171 N THR A 13 0.283 1.911 -6.333 1.00 0.00 N ATOM 172 CA THR A 13 1.050 2.546 -5.275 1.00 0.00 C ATOM 173 C THR A 13 2.348 1.776 -5.021 1.00 0.00 C ATOM 174 O THR A 13 3.401 2.139 -5.541 1.00 0.00 O ATOM 175 CB THR A 13 0.154 2.650 -4.039 1.00 0.00 C ATOM 176 OG1 THR A 13 1.038 2.413 -2.947 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.860 1.507 -3.952 1.00 0.00 C ATOM 0 H THR A 13 -0.722 1.866 -6.163 1.00 0.00 H new ATOM 0 HA THR A 13 1.356 3.553 -5.558 1.00 0.00 H new ATOM 0 HB THR A 13 -0.374 3.603 -4.054 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.765 2.959 -2.180 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.470 1.629 -3.057 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.501 1.522 -4.833 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.332 0.555 -3.904 1.00 0.00 H new ATOM 185 N GLN A 14 2.228 0.726 -4.221 1.00 0.00 N ATOM 186 CA GLN A 14 3.357 -0.152 -3.966 1.00 0.00 C ATOM 187 C GLN A 14 3.130 -1.514 -4.624 1.00 0.00 C ATOM 188 O GLN A 14 3.754 -2.503 -4.243 1.00 0.00 O ATOM 189 CB GLN A 14 3.606 -0.304 -2.464 1.00 0.00 C ATOM 190 CG GLN A 14 2.567 -1.228 -1.826 1.00 0.00 C ATOM 191 CD GLN A 14 3.220 -2.167 -0.809 1.00 0.00 C ATOM 192 OE1 GLN A 14 3.190 -1.942 0.390 1.00 0.00 O ATOM 193 NE2 GLN A 14 3.810 -3.228 -1.352 1.00 0.00 N ATOM 0 H GLN A 14 1.367 0.464 -3.741 1.00 0.00 H new ATOM 0 HA GLN A 14 4.248 0.298 -4.405 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.606 -0.705 -2.296 1.00 0.00 H new ATOM 0 HB3 GLN A 14 3.570 0.675 -1.985 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.798 -0.632 -1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.071 -1.813 -2.600 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.798 -3.356 -2.364 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.274 -3.914 -0.757 1.00 0.00 H new ATOM 202 N PHE A 15 2.233 -1.522 -5.599 1.00 0.00 N ATOM 203 CA PHE A 15 1.902 -2.750 -6.302 1.00 0.00 C ATOM 204 C PHE A 15 1.293 -3.780 -5.348 1.00 0.00 C ATOM 205 O PHE A 15 2.017 -4.501 -4.663 1.00 0.00 O ATOM 206 CB PHE A 15 3.209 -3.307 -6.869 1.00 0.00 C ATOM 207 CG PHE A 15 4.303 -2.254 -7.060 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.054 -1.143 -7.805 1.00 0.00 C ATOM 209 CD2 PHE A 15 5.523 -2.429 -6.486 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.070 -0.167 -7.983 1.00 0.00 C ATOM 211 CE2 PHE A 15 6.538 -1.452 -6.665 1.00 0.00 C ATOM 212 CZ PHE A 15 6.290 -0.342 -7.409 1.00 0.00 C ATOM 0 H PHE A 15 1.725 -0.697 -5.919 1.00 0.00 H new ATOM 0 HA PHE A 15 1.173 -2.545 -7.086 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.580 -4.085 -6.202 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.004 -3.781 -7.829 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.085 -1.004 -8.260 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.720 -3.311 -5.894 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.873 0.715 -8.575 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.507 -1.591 -6.210 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.062 0.401 -7.544 1.00 0.00 H new ATOM 222 N CYS A 16 -0.031 -3.816 -5.334 1.00 0.00 N ATOM 223 CA CYS A 16 -0.747 -4.630 -4.367 1.00 0.00 C ATOM 224 C CYS A 16 -1.768 -5.486 -5.120 1.00 0.00 C ATOM 225 O CYS A 16 -1.801 -5.480 -6.350 1.00 0.00 O ATOM 226 CB CYS A 16 -1.409 -3.773 -3.285 1.00 0.00 C ATOM 227 SG CYS A 16 -0.493 -2.251 -2.847 1.00 0.00 S ATOM 0 H CYS A 16 -0.627 -3.294 -5.977 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.044 -5.279 -3.845 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.408 -3.495 -3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.532 -4.378 -2.387 1.00 0.00 H new ATOM 232 N PHE A 17 -2.576 -6.201 -4.352 1.00 0.00 N ATOM 233 CA PHE A 17 -3.612 -7.038 -4.930 1.00 0.00 C ATOM 234 C PHE A 17 -4.928 -6.890 -4.165 1.00 0.00 C ATOM 235 O PHE A 17 -5.984 -6.699 -4.768 1.00 0.00 O ATOM 236 CB PHE A 17 -3.131 -8.487 -4.817 1.00 0.00 C ATOM 237 CG PHE A 17 -2.007 -8.847 -5.791 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.726 -8.488 -5.512 1.00 0.00 C ATOM 239 CD2 PHE A 17 -2.290 -9.525 -6.935 1.00 0.00 C ATOM 240 CE1 PHE A 17 0.318 -8.822 -6.415 1.00 0.00 C ATOM 241 CE2 PHE A 17 -1.248 -9.859 -7.839 1.00 0.00 C ATOM 242 CZ PHE A 17 0.035 -9.501 -7.560 1.00 0.00 C ATOM 0 H PHE A 17 -2.534 -6.218 -3.333 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.790 -6.747 -5.965 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.787 -8.666 -3.798 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.976 -9.154 -4.990 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.502 -7.949 -4.603 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.308 -9.810 -7.156 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.336 -8.537 -6.193 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.473 -10.397 -8.748 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.828 -9.756 -8.247 1.00 0.00 H new ATOM 252 N HIS A 18 -4.824 -6.984 -2.848 1.00 0.00 N ATOM 253 CA HIS A 18 -5.996 -6.884 -1.995 1.00 0.00 C ATOM 254 C HIS A 18 -5.600 -6.283 -0.645 1.00 0.00 C ATOM 255 O HIS A 18 -5.375 -7.011 0.321 1.00 0.00 O ATOM 256 CB HIS A 18 -6.688 -8.242 -1.859 1.00 0.00 C ATOM 257 CG HIS A 18 -8.031 -8.182 -1.173 1.00 0.00 C ATOM 258 ND1 HIS A 18 -9.019 -9.128 -1.377 1.00 0.00 N ATOM 259 CD2 HIS A 18 -8.539 -7.280 -0.284 1.00 0.00 C ATOM 260 CE1 HIS A 18 -10.071 -8.802 -0.640 1.00 0.00 C ATOM 261 NE2 HIS A 18 -9.771 -7.655 0.037 1.00 0.00 N ATOM 0 H HIS A 18 -3.946 -7.128 -2.350 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.725 -6.214 -2.452 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.818 -8.673 -2.852 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.037 -8.916 -1.302 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -8.950 -9.940 -1.991 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.025 -6.408 0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.002 -9.347 -0.585 1.00 0.00 H new ATOM 269 N GLY A 19 -5.525 -4.961 -0.621 1.00 0.00 N ATOM 270 CA GLY A 19 -5.246 -4.249 0.615 1.00 0.00 C ATOM 271 C GLY A 19 -5.471 -2.745 0.445 1.00 0.00 C ATOM 272 O GLY A 19 -5.486 -2.239 -0.676 1.00 0.00 O ATOM 0 H GLY A 19 -5.653 -4.364 -1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.888 -4.629 1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.216 -4.434 0.921 1.00 0.00 H new ATOM 276 N THR A 20 -5.639 -2.072 1.574 1.00 0.00 N ATOM 277 CA THR A 20 -5.837 -0.634 1.566 1.00 0.00 C ATOM 278 C THR A 20 -4.630 0.066 0.939 1.00 0.00 C ATOM 279 O THR A 20 -3.488 -0.208 1.307 1.00 0.00 O ATOM 280 CB THR A 20 -6.120 -0.186 3.001 1.00 0.00 C ATOM 281 OG1 THR A 20 -6.549 -1.377 3.657 1.00 0.00 O ATOM 282 CG2 THR A 20 -7.330 0.747 3.096 1.00 0.00 C ATOM 0 H THR A 20 -5.642 -2.497 2.501 1.00 0.00 H new ATOM 0 HA THR A 20 -6.692 -0.357 0.950 1.00 0.00 H new ATOM 0 HB THR A 20 -5.241 0.317 3.404 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.753 -1.179 4.595 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.487 1.035 4.136 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.150 1.639 2.496 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.216 0.233 2.724 1.00 0.00 H new ATOM 290 N CYS A 21 -4.922 0.958 0.004 1.00 0.00 N ATOM 291 CA CYS A 21 -3.873 1.634 -0.740 1.00 0.00 C ATOM 292 C CYS A 21 -3.511 2.922 0.003 1.00 0.00 C ATOM 293 O CYS A 21 -4.389 3.615 0.516 1.00 0.00 O ATOM 294 CB CYS A 21 -4.291 1.909 -2.186 1.00 0.00 C ATOM 295 SG CYS A 21 -4.911 3.602 -2.498 1.00 0.00 S ATOM 0 H CYS A 21 -5.871 1.228 -0.255 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.995 0.991 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.437 1.724 -2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.066 1.196 -2.467 1.00 0.00 H new ATOM 300 N ARG A 22 -2.216 3.203 0.039 1.00 0.00 N ATOM 301 CA ARG A 22 -1.737 4.450 0.607 1.00 0.00 C ATOM 302 C ARG A 22 -0.489 4.928 -0.138 1.00 0.00 C ATOM 303 O ARG A 22 0.349 4.120 -0.535 1.00 0.00 O ATOM 304 CB ARG A 22 -1.406 4.288 2.092 1.00 0.00 C ATOM 305 CG ARG A 22 -2.624 3.795 2.875 1.00 0.00 C ATOM 306 CD ARG A 22 -2.356 3.821 4.381 1.00 0.00 C ATOM 307 NE ARG A 22 -3.513 3.258 5.111 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.585 3.162 6.456 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.579 3.607 7.184 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.671 2.619 7.047 1.00 0.00 N ATOM 0 H ARG A 22 -1.484 2.587 -0.316 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.532 5.189 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.584 3.582 2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.069 5.241 2.499 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.486 4.421 2.645 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.874 2.781 2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.458 3.247 4.609 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.172 4.844 4.708 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.306 2.921 4.564 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.763 4.016 6.730 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.618 3.542 8.201 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.445 2.278 6.477 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.717 2.550 8.064 1.00 0.00 H new ATOM 320 N PHE A 23 -0.404 6.240 -0.303 1.00 0.00 N ATOM 321 CA PHE A 23 0.755 6.840 -0.942 1.00 0.00 C ATOM 322 C PHE A 23 1.119 8.171 -0.280 1.00 0.00 C ATOM 323 O PHE A 23 0.467 9.186 -0.519 1.00 0.00 O ATOM 324 CB PHE A 23 0.377 7.098 -2.403 1.00 0.00 C ATOM 325 CG PHE A 23 1.578 7.236 -3.341 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.187 8.442 -3.493 1.00 0.00 C ATOM 327 CD2 PHE A 23 2.036 6.152 -4.024 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.301 8.570 -4.364 1.00 0.00 C ATOM 329 CE2 PHE A 23 3.150 6.280 -4.894 1.00 0.00 C ATOM 330 CZ PHE A 23 3.759 7.487 -5.046 1.00 0.00 C ATOM 0 H PHE A 23 -1.119 6.904 -0.005 1.00 0.00 H new ATOM 0 HA PHE A 23 1.614 6.174 -0.855 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.253 6.281 -2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.220 8.008 -2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.823 9.303 -2.951 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.552 5.194 -3.904 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.785 9.528 -4.485 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.514 5.419 -5.435 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.606 7.585 -5.709 1.00 0.00 H new ATOM 340 N LEU A 24 2.159 8.123 0.539 1.00 0.00 N ATOM 341 CA LEU A 24 2.608 9.308 1.249 1.00 0.00 C ATOM 342 C LEU A 24 3.224 10.292 0.252 1.00 0.00 C ATOM 343 O LEU A 24 4.433 10.280 0.028 1.00 0.00 O ATOM 344 CB LEU A 24 3.548 8.923 2.393 1.00 0.00 C ATOM 345 CG LEU A 24 3.016 9.162 3.808 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.832 10.657 4.078 1.00 0.00 C ATOM 347 CD2 LEU A 24 1.729 8.373 4.050 1.00 0.00 C ATOM 0 H LEU A 24 2.704 7.281 0.727 1.00 0.00 H new ATOM 0 HA LEU A 24 1.764 9.814 1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.796 7.866 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.477 9.481 2.277 1.00 0.00 H new ATOM 0 HG LEU A 24 3.756 8.795 4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.453 10.800 5.090 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.790 11.166 3.974 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.121 11.071 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.372 8.561 5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.970 8.687 3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.926 7.308 3.926 1.00 0.00 H new ATOM 359 N VAL A 25 2.363 11.121 -0.320 1.00 0.00 N ATOM 360 CA VAL A 25 2.798 12.071 -1.331 1.00 0.00 C ATOM 361 C VAL A 25 3.881 12.975 -0.741 1.00 0.00 C ATOM 362 O VAL A 25 4.715 13.509 -1.472 1.00 0.00 O ATOM 363 CB VAL A 25 1.596 12.849 -1.868 1.00 0.00 C ATOM 364 CG1 VAL A 25 2.047 13.988 -2.786 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.618 11.920 -2.588 1.00 0.00 C ATOM 0 H VAL A 25 1.367 11.155 -0.103 1.00 0.00 H new ATOM 0 HA VAL A 25 3.237 11.551 -2.182 1.00 0.00 H new ATOM 0 HB VAL A 25 1.075 13.289 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.173 14.526 -3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.686 14.673 -2.229 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.603 13.577 -3.629 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.227 12.499 -2.960 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.123 11.438 -3.425 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.260 11.160 -1.894 1.00 0.00 H new ATOM 375 N GLN A 26 3.835 13.120 0.575 1.00 0.00 N ATOM 376 CA GLN A 26 4.755 14.010 1.263 1.00 0.00 C ATOM 377 C GLN A 26 6.202 13.650 0.916 1.00 0.00 C ATOM 378 O GLN A 26 7.033 14.534 0.715 1.00 0.00 O ATOM 379 CB GLN A 26 4.528 13.970 2.775 1.00 0.00 C ATOM 380 CG GLN A 26 3.171 14.574 3.142 1.00 0.00 C ATOM 381 CD GLN A 26 2.986 14.626 4.659 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.348 13.778 5.262 1.00 0.00 O ATOM 383 NE2 GLN A 26 3.577 15.664 5.242 1.00 0.00 N ATOM 0 H GLN A 26 3.175 12.636 1.183 1.00 0.00 H new ATOM 0 HA GLN A 26 4.564 15.029 0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.578 12.940 3.127 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.323 14.519 3.280 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.093 15.579 2.728 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.373 13.982 2.695 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.096 16.338 4.679 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.512 15.787 6.252 1.00 0.00 H new ATOM 392 N GLU A 27 6.456 12.352 0.856 1.00 0.00 N ATOM 393 CA GLU A 27 7.791 11.864 0.551 1.00 0.00 C ATOM 394 C GLU A 27 7.730 10.806 -0.553 1.00 0.00 C ATOM 395 O GLU A 27 8.686 10.060 -0.756 1.00 0.00 O ATOM 396 CB GLU A 27 8.473 11.311 1.804 1.00 0.00 C ATOM 397 CG GLU A 27 8.706 12.416 2.835 1.00 0.00 C ATOM 398 CD GLU A 27 9.433 11.872 4.067 1.00 0.00 C ATOM 399 OE1 GLU A 27 8.678 11.283 4.931 1.00 0.00 O ATOM 400 OE2 GLU A 27 10.660 12.016 4.176 1.00 0.00 O ATOM 0 H GLU A 27 5.761 11.622 1.013 1.00 0.00 H new ATOM 0 HA GLU A 27 8.389 12.701 0.192 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.857 10.525 2.241 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.425 10.855 1.533 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.292 13.218 2.387 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.750 12.848 3.133 1.00 0.00 H new ATOM 407 N ASP A 28 6.596 10.777 -1.237 1.00 0.00 N ATOM 408 CA ASP A 28 6.379 9.793 -2.284 1.00 0.00 C ATOM 409 C ASP A 28 6.786 8.410 -1.771 1.00 0.00 C ATOM 410 O ASP A 28 7.750 7.822 -2.256 1.00 0.00 O ATOM 411 CB ASP A 28 7.227 10.106 -3.518 1.00 0.00 C ATOM 412 CG ASP A 28 6.844 9.331 -4.781 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.103 8.123 -4.892 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.245 10.027 -5.686 1.00 0.00 O ATOM 0 H ASP A 28 5.818 11.419 -1.087 1.00 0.00 H new ATOM 0 HA ASP A 28 5.324 9.817 -2.555 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.154 11.173 -3.729 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.271 9.898 -3.285 1.00 0.00 H new ATOM 419 N LYS A 29 6.028 7.930 -0.794 1.00 0.00 N ATOM 420 CA LYS A 29 6.323 6.647 -0.180 1.00 0.00 C ATOM 421 C LYS A 29 5.175 5.676 -0.461 1.00 0.00 C ATOM 422 O LYS A 29 4.138 5.728 0.198 1.00 0.00 O ATOM 423 CB LYS A 29 6.629 6.823 1.308 1.00 0.00 C ATOM 424 CG LYS A 29 8.014 7.441 1.514 1.00 0.00 C ATOM 425 CD LYS A 29 8.358 7.533 3.002 1.00 0.00 C ATOM 426 CE LYS A 29 9.813 7.959 3.203 1.00 0.00 C ATOM 427 NZ LYS A 29 10.095 8.179 4.639 1.00 0.00 N ATOM 0 H LYS A 29 5.211 8.407 -0.413 1.00 0.00 H new ATOM 0 HA LYS A 29 7.222 6.213 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.871 7.459 1.766 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.580 5.857 1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.764 6.840 1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.042 8.435 1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.695 8.249 3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.189 6.567 3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.480 7.193 2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.011 8.873 2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.087 8.468 4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.471 8.926 5.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.926 7.298 5.165 1.00 0.00 H new ATOM 440 N PRO A 30 5.337 4.776 -1.442 1.00 0.00 N ATOM 441 CA PRO A 30 4.308 3.773 -1.721 1.00 0.00 C ATOM 442 C PRO A 30 4.186 2.745 -0.608 1.00 0.00 C ATOM 443 O PRO A 30 5.192 2.304 -0.053 1.00 0.00 O ATOM 444 CB PRO A 30 4.770 3.135 -3.034 1.00 0.00 C ATOM 445 CG PRO A 30 6.262 3.314 -3.009 1.00 0.00 C ATOM 446 CD PRO A 30 6.492 4.642 -2.349 1.00 0.00 C ATOM 0 HA PRO A 30 3.313 4.212 -1.791 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.494 2.082 -3.087 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.322 3.626 -3.898 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.745 2.510 -2.454 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.677 3.299 -4.017 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.436 4.662 -1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.527 5.452 -3.077 1.00 0.00 H new ATOM 454 N ALA A 31 2.946 2.387 -0.309 1.00 0.00 N ATOM 455 CA ALA A 31 2.680 1.401 0.724 1.00 0.00 C ATOM 456 C ALA A 31 1.173 1.154 0.813 1.00 0.00 C ATOM 457 O ALA A 31 0.383 2.096 0.765 1.00 0.00 O ATOM 458 CB ALA A 31 3.271 1.880 2.052 1.00 0.00 C ATOM 0 H ALA A 31 2.114 2.762 -0.764 1.00 0.00 H new ATOM 0 HA ALA A 31 3.156 0.451 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.071 1.140 2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.348 2.012 1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.815 2.830 2.331 1.00 0.00 H new ATOM 464 N CYS A 32 0.820 -0.117 0.938 1.00 0.00 N ATOM 465 CA CYS A 32 -0.575 -0.494 1.094 1.00 0.00 C ATOM 466 C CYS A 32 -0.692 -1.405 2.317 1.00 0.00 C ATOM 467 O CYS A 32 0.112 -2.320 2.493 1.00 0.00 O ATOM 468 CB CYS A 32 -1.125 -1.159 -0.168 1.00 0.00 C ATOM 469 SG CYS A 32 -0.101 -2.527 -0.824 1.00 0.00 S ATOM 0 H CYS A 32 1.475 -0.899 0.934 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.181 0.399 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.123 -1.541 0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.233 -0.401 -0.944 1.00 0.00 H new ATOM 474 N VAL A 33 -1.699 -1.125 3.131 1.00 0.00 N ATOM 475 CA VAL A 33 -1.986 -1.961 4.283 1.00 0.00 C ATOM 476 C VAL A 33 -2.826 -3.160 3.841 1.00 0.00 C ATOM 477 O VAL A 33 -3.707 -3.027 2.992 1.00 0.00 O ATOM 478 CB VAL A 33 -2.660 -1.132 5.378 1.00 0.00 C ATOM 479 CG1 VAL A 33 -3.007 -2.000 6.589 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.782 0.053 5.787 1.00 0.00 C ATOM 0 H VAL A 33 -2.327 -0.330 3.015 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.062 -2.350 4.711 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.591 -0.736 4.972 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.485 -1.386 7.352 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.688 -2.795 6.284 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.096 -2.439 6.995 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.284 0.626 6.567 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.828 -0.314 6.164 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.608 0.693 4.922 1.00 0.00 H new ATOM 490 N CYS A 34 -2.524 -4.306 4.434 1.00 0.00 N ATOM 491 CA CYS A 34 -3.190 -5.542 4.059 1.00 0.00 C ATOM 492 C CYS A 34 -4.628 -5.490 4.579 1.00 0.00 C ATOM 493 O CYS A 34 -4.942 -4.705 5.472 1.00 0.00 O ATOM 494 CB CYS A 34 -2.439 -6.769 4.580 1.00 0.00 C ATOM 495 SG CYS A 34 -0.894 -7.161 3.682 1.00 0.00 S ATOM 0 H CYS A 34 -1.827 -4.404 5.172 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.201 -5.638 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.201 -6.612 5.632 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.102 -7.633 4.528 1.00 0.00 H new ATOM 500 N HIS A 35 -5.465 -6.336 3.996 1.00 0.00 N ATOM 501 CA HIS A 35 -6.877 -6.347 4.338 1.00 0.00 C ATOM 502 C HIS A 35 -7.172 -7.531 5.261 1.00 0.00 C ATOM 503 O HIS A 35 -7.625 -7.345 6.390 1.00 0.00 O ATOM 504 CB HIS A 35 -7.742 -6.350 3.076 1.00 0.00 C ATOM 505 CG HIS A 35 -8.442 -5.038 2.809 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.960 -3.824 3.267 1.00 0.00 N ATOM 507 CD2 HIS A 35 -9.590 -4.764 2.125 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.789 -2.870 2.872 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.799 -3.454 2.166 1.00 0.00 N ATOM 0 H HIS A 35 -5.192 -7.019 3.289 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.130 -5.436 4.880 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.116 -6.597 2.219 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.490 -7.138 3.162 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.221 -5.490 1.634 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.684 -1.814 3.074 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.586 -2.965 1.740 1.00 0.00 H new ATOM 517 N SER A 36 -6.902 -8.722 4.748 1.00 0.00 N ATOM 518 CA SER A 36 -7.215 -9.939 5.477 1.00 0.00 C ATOM 519 C SER A 36 -5.939 -10.533 6.077 1.00 0.00 C ATOM 520 O SER A 36 -5.634 -11.705 5.860 1.00 0.00 O ATOM 521 CB SER A 36 -7.901 -10.964 4.570 1.00 0.00 C ATOM 522 OG SER A 36 -8.975 -10.387 3.831 1.00 0.00 O ATOM 0 H SER A 36 -6.470 -8.870 3.836 1.00 0.00 H new ATOM 0 HA SER A 36 -7.905 -9.687 6.282 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.170 -11.384 3.879 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.279 -11.788 5.175 1.00 0.00 H new ATOM 0 HG SER A 36 -9.386 -11.072 3.263 1.00 0.00 H new ATOM 528 N GLY A 37 -5.228 -9.698 6.819 1.00 0.00 N ATOM 529 CA GLY A 37 -4.027 -10.144 7.505 1.00 0.00 C ATOM 530 C GLY A 37 -3.095 -10.891 6.550 1.00 0.00 C ATOM 531 O GLY A 37 -2.345 -11.771 6.970 1.00 0.00 O ATOM 0 H GLY A 37 -5.460 -8.715 6.961 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.506 -9.286 7.929 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.299 -10.795 8.336 1.00 0.00 H new ATOM 535 N TYR A 38 -3.172 -10.513 5.283 1.00 0.00 N ATOM 536 CA TYR A 38 -2.316 -11.109 4.271 1.00 0.00 C ATOM 537 C TYR A 38 -0.839 -10.932 4.627 1.00 0.00 C ATOM 538 O TYR A 38 -0.512 -10.414 5.694 1.00 0.00 O ATOM 539 CB TYR A 38 -2.609 -10.354 2.973 1.00 0.00 C ATOM 540 CG TYR A 38 -3.991 -10.643 2.384 1.00 0.00 C ATOM 541 CD1 TYR A 38 -4.415 -11.947 2.223 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.814 -9.599 2.013 1.00 0.00 C ATOM 543 CE1 TYR A 38 -5.716 -12.217 1.669 1.00 0.00 C ATOM 544 CE2 TYR A 38 -6.116 -9.870 1.459 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.503 -11.166 1.314 1.00 0.00 C ATOM 546 OH TYR A 38 -7.731 -11.422 0.791 1.00 0.00 O ATOM 0 H TYR A 38 -3.814 -9.801 4.934 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.510 -12.178 4.186 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.521 -9.284 3.160 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.850 -10.612 2.235 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.771 -12.764 2.513 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.482 -8.579 2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.060 -13.232 1.538 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.770 -9.062 1.165 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.992 -10.689 0.196 1.00 0.00 H new ATOM 556 N VAL A 39 0.015 -11.371 3.715 1.00 0.00 N ATOM 557 CA VAL A 39 1.445 -11.374 3.968 1.00 0.00 C ATOM 558 C VAL A 39 1.823 -10.114 4.751 1.00 0.00 C ATOM 559 O VAL A 39 2.134 -10.188 5.938 1.00 0.00 O ATOM 560 CB VAL A 39 2.210 -11.510 2.650 1.00 0.00 C ATOM 561 CG1 VAL A 39 3.676 -11.106 2.821 1.00 0.00 C ATOM 562 CG2 VAL A 39 2.094 -12.930 2.092 1.00 0.00 C ATOM 0 H VAL A 39 -0.256 -11.728 2.799 1.00 0.00 H new ATOM 0 HA VAL A 39 1.722 -12.233 4.579 1.00 0.00 H new ATOM 0 HB VAL A 39 1.757 -10.829 1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.196 -11.212 1.869 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.731 -10.069 3.151 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.146 -11.749 3.565 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.647 -12.999 1.155 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.507 -13.638 2.810 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.045 -13.166 1.913 1.00 0.00 H new ATOM 572 N GLY A 40 1.783 -8.989 4.053 1.00 0.00 N ATOM 573 CA GLY A 40 2.134 -7.718 4.663 1.00 0.00 C ATOM 574 C GLY A 40 2.484 -6.676 3.599 1.00 0.00 C ATOM 575 O GLY A 40 1.842 -5.630 3.514 1.00 0.00 O ATOM 0 H GLY A 40 1.513 -8.931 3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.302 -7.359 5.268 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.981 -7.855 5.335 1.00 0.00 H new ATOM 579 N ALA A 41 3.500 -7.000 2.812 1.00 0.00 N ATOM 580 CA ALA A 41 4.009 -6.064 1.823 1.00 0.00 C ATOM 581 C ALA A 41 2.955 -5.859 0.733 1.00 0.00 C ATOM 582 O ALA A 41 2.146 -4.936 0.811 1.00 0.00 O ATOM 583 CB ALA A 41 5.334 -6.584 1.263 1.00 0.00 C ATOM 0 H ALA A 41 3.984 -7.897 2.839 1.00 0.00 H new ATOM 0 HA ALA A 41 4.206 -5.093 2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.716 -5.882 0.521 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.057 -6.685 2.073 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.175 -7.556 0.795 1.00 0.00 H new ATOM 589 N ARG A 42 2.998 -6.737 -0.260 1.00 0.00 N ATOM 590 CA ARG A 42 2.115 -6.612 -1.407 1.00 0.00 C ATOM 591 C ARG A 42 0.732 -7.173 -1.076 1.00 0.00 C ATOM 592 O ARG A 42 -0.256 -6.819 -1.719 1.00 0.00 O ATOM 593 CB ARG A 42 2.682 -7.354 -2.620 1.00 0.00 C ATOM 594 CG ARG A 42 3.974 -6.696 -3.111 1.00 0.00 C ATOM 595 CD ARG A 42 4.439 -7.317 -4.429 1.00 0.00 C ATOM 596 NE ARG A 42 5.567 -6.537 -4.986 1.00 0.00 N ATOM 597 CZ ARG A 42 6.842 -6.635 -4.552 1.00 0.00 C ATOM 598 NH1 ARG A 42 7.124 -7.484 -3.582 1.00 0.00 N ATOM 599 NH2 ARG A 42 7.812 -5.876 -5.103 1.00 0.00 N ATOM 0 H ARG A 42 3.630 -7.537 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 42 2.032 -5.552 -1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.877 -8.394 -2.357 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.945 -7.361 -3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.813 -5.626 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.753 -6.809 -2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.746 -8.350 -4.265 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.614 -7.339 -5.141 1.00 0.00 H new ATOM 0 HE ARG A 42 5.369 -5.885 -5.745 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.384 -8.054 -3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.082 -7.570 -3.242 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.584 -5.223 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.773 -5.956 -4.770 1.00 0.00 H new ATOM 609 N CYS A 43 0.703 -8.039 -0.074 1.00 0.00 N ATOM 610 CA CYS A 43 -0.543 -8.660 0.345 1.00 0.00 C ATOM 611 C CYS A 43 -1.061 -9.522 -0.808 1.00 0.00 C ATOM 612 O CYS A 43 -2.268 -9.695 -0.963 1.00 0.00 O ATOM 613 CB CYS A 43 -1.573 -7.617 0.785 1.00 0.00 C ATOM 614 SG CYS A 43 -0.938 -6.357 1.951 1.00 0.00 S ATOM 0 H CYS A 43 1.523 -8.326 0.461 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.364 -9.290 1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.958 -7.111 -0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.414 -8.131 1.250 1.00 0.00 H new ATOM 619 N GLU A 44 -0.121 -10.041 -1.585 1.00 0.00 N ATOM 620 CA GLU A 44 -0.469 -10.860 -2.734 1.00 0.00 C ATOM 621 C GLU A 44 -0.827 -12.278 -2.285 1.00 0.00 C ATOM 622 O GLU A 44 -1.570 -12.980 -2.969 1.00 0.00 O ATOM 623 CB GLU A 44 0.667 -10.878 -3.758 1.00 0.00 C ATOM 624 CG GLU A 44 1.810 -11.782 -3.292 1.00 0.00 C ATOM 625 CD GLU A 44 3.073 -11.540 -4.121 1.00 0.00 C ATOM 626 OE1 GLU A 44 3.043 -12.028 -5.314 1.00 0.00 O ATOM 627 OE2 GLU A 44 4.025 -10.916 -3.631 1.00 0.00 O ATOM 0 H GLU A 44 0.880 -9.910 -1.442 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.342 -10.422 -3.218 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.290 -11.228 -4.719 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.039 -9.865 -3.912 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.020 -11.595 -2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.510 -12.826 -3.376 1.00 0.00 H new ATOM 634 N HIS A 45 -0.281 -12.658 -1.139 1.00 0.00 N ATOM 635 CA HIS A 45 -0.523 -13.984 -0.598 1.00 0.00 C ATOM 636 C HIS A 45 -1.103 -13.866 0.812 1.00 0.00 C ATOM 637 O HIS A 45 -1.421 -12.767 1.266 1.00 0.00 O ATOM 638 CB HIS A 45 0.751 -14.831 -0.646 1.00 0.00 C ATOM 639 CG HIS A 45 0.546 -16.215 -1.211 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.174 -16.441 -2.525 1.00 0.00 N ATOM 641 CD2 HIS A 45 0.669 -17.443 -0.629 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.078 -17.749 -2.713 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.384 -18.369 -1.536 1.00 0.00 N ATOM 0 H HIS A 45 0.328 -12.070 -0.570 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.259 -14.502 -1.213 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.498 -14.312 -1.246 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.156 -14.917 0.362 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.951 -17.630 0.397 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.195 -18.239 -3.636 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.392 -19.377 -1.380 1.00 0.00 H new ATOM 651 N ALA A 46 -1.225 -15.011 1.466 1.00 0.00 N ATOM 652 CA ALA A 46 -1.773 -15.050 2.812 1.00 0.00 C ATOM 653 C ALA A 46 -0.721 -15.610 3.771 1.00 0.00 C ATOM 654 O ALA A 46 -0.244 -16.729 3.590 1.00 0.00 O ATOM 655 CB ALA A 46 -3.062 -15.875 2.814 1.00 0.00 C ATOM 0 H ALA A 46 -0.954 -15.919 1.089 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.027 -14.046 3.152 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.473 -15.905 3.823 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.787 -15.419 2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.845 -16.890 2.481 1.00 0.00 H new ATOM 661 N ASP A 47 -0.390 -14.805 4.770 1.00 0.00 N ATOM 662 CA ASP A 47 0.592 -15.208 5.762 1.00 0.00 C ATOM 663 C ASP A 47 0.181 -16.555 6.362 1.00 0.00 C ATOM 664 O ASP A 47 -0.997 -16.907 6.357 1.00 0.00 O ATOM 665 CB ASP A 47 0.676 -14.190 6.900 1.00 0.00 C ATOM 666 CG ASP A 47 -0.519 -14.190 7.856 1.00 0.00 C ATOM 667 OD1 ASP A 47 -1.668 -14.346 7.293 1.00 0.00 O ATOM 668 OD2 ASP A 47 -0.358 -14.046 9.078 1.00 0.00 O ATOM 0 H ASP A 47 -0.785 -13.875 4.914 1.00 0.00 H new ATOM 0 HA ASP A 47 1.561 -15.277 5.268 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.582 -14.383 7.474 1.00 0.00 H new ATOM 0 HB3 ASP A 47 0.778 -13.194 6.470 1.00 0.00 H new