USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 hydrogens (2 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 23 SER OG : rot 140:sc= 0 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0 X(o=-0.47,f=-0.88) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -168:sc= -0.469 (180deg=-0.88) USER MOD Single : A 1 GLU N :NH3+ -115:sc= 0.0775 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -166:sc=-0.00449 (180deg=-0.115) USER MOD Single : A 14 ASN : amide:sc= -0.493 X(o=-0.49,f=-0.076) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.167 X(o=-0.17,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.443) USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= 0.169 (180deg=0.0274) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.152 5.741 -0.280 1.00 0.00 N ATOM 2 CA GLU A 1 24.119 4.532 -1.126 1.00 0.00 C ATOM 3 C GLU A 1 22.688 4.152 -1.526 1.00 0.00 C ATOM 4 O GLU A 1 21.717 4.692 -0.993 1.00 0.00 O ATOM 5 CB GLU A 1 24.885 3.370 -0.460 1.00 0.00 C ATOM 6 CG GLU A 1 24.272 2.818 0.843 1.00 0.00 C ATOM 7 CD GLU A 1 23.006 1.985 0.622 1.00 0.00 C ATOM 8 OE1 GLU A 1 21.948 2.398 1.144 1.00 0.00 O ATOM 9 OE2 GLU A 1 23.117 0.944 -0.063 1.00 0.00 O ATOM 0 H1 GLU A 1 24.641 6.506 -0.787 1.00 0.00 H new ATOM 0 H2 GLU A 1 23.180 6.038 -0.060 1.00 0.00 H new ATOM 0 H3 GLU A 1 24.658 5.532 0.604 1.00 0.00 H new ATOM 0 HA GLU A 1 24.638 4.760 -2.057 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.962 2.553 -1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.901 3.704 -0.248 1.00 0.00 H new ATOM 0 HG2 GLU A 1 25.015 2.205 1.353 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.037 3.651 1.505 1.00 0.00 H new ATOM 18 N CYS A 2 22.577 3.200 -2.464 1.00 0.00 N ATOM 19 CA CYS A 2 21.321 2.625 -2.921 1.00 0.00 C ATOM 20 C CYS A 2 21.435 1.104 -3.062 1.00 0.00 C ATOM 21 O CYS A 2 22.508 0.570 -3.351 1.00 0.00 O ATOM 22 CB CYS A 2 20.897 3.306 -4.227 1.00 0.00 C ATOM 23 SG CYS A 2 21.959 3.003 -5.664 1.00 0.00 S ATOM 0 H CYS A 2 23.390 2.802 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 2 20.543 2.806 -2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.886 2.979 -4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.851 4.381 -4.054 1.00 0.00 H new ATOM 28 N LYS A 3 20.306 0.415 -2.848 1.00 0.00 N ATOM 29 CA LYS A 3 20.190 -1.035 -2.949 1.00 0.00 C ATOM 30 C LYS A 3 20.001 -1.453 -4.410 1.00 0.00 C ATOM 31 O LYS A 3 19.072 -1.004 -5.080 1.00 0.00 O ATOM 32 CB LYS A 3 19.019 -1.519 -2.080 1.00 0.00 C ATOM 33 CG LYS A 3 19.279 -1.459 -0.564 1.00 0.00 C ATOM 34 CD LYS A 3 20.296 -2.484 -0.036 1.00 0.00 C ATOM 35 CE LYS A 3 21.723 -1.930 0.014 1.00 0.00 C ATOM 36 NZ LYS A 3 22.671 -2.934 0.519 1.00 0.00 N ATOM 0 H LYS A 3 19.428 0.868 -2.593 1.00 0.00 H new ATOM 0 HA LYS A 3 21.108 -1.498 -2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.140 -0.916 -2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.781 -2.547 -2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.630 -0.459 -0.310 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.333 -1.607 -0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.999 -2.802 0.963 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.277 -3.369 -0.672 1.00 0.00 H new ATOM 0 HE2 LYS A 3 22.026 -1.610 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 3 21.750 -1.048 0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 23.628 -2.528 0.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 22.395 -3.220 1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.662 -3.765 -0.106 1.00 0.00 H new ATOM 50 N GLY A 4 20.887 -2.337 -4.886 1.00 0.00 N ATOM 51 CA GLY A 4 20.837 -2.918 -6.220 1.00 0.00 C ATOM 52 C GLY A 4 19.704 -3.938 -6.367 1.00 0.00 C ATOM 53 O GLY A 4 18.960 -4.210 -5.426 1.00 0.00 O ATOM 0 H GLY A 4 21.677 -2.672 -4.334 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.706 -2.124 -6.955 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.789 -3.401 -6.439 1.00 0.00 H new ATOM 57 N PHE A 5 19.580 -4.486 -7.581 1.00 0.00 N ATOM 58 CA PHE A 5 18.541 -5.393 -8.004 1.00 0.00 C ATOM 59 C PHE A 5 18.559 -6.688 -7.187 1.00 0.00 C ATOM 60 O PHE A 5 19.575 -7.383 -7.126 1.00 0.00 O ATOM 61 CB PHE A 5 18.777 -5.651 -9.494 1.00 0.00 C ATOM 62 CG PHE A 5 17.811 -6.626 -10.117 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.424 -6.455 -9.945 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.308 -7.734 -10.828 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.536 -7.403 -10.470 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.419 -8.674 -11.363 1.00 0.00 C ATOM 67 CZ PHE A 5 16.039 -8.503 -11.177 1.00 0.00 C ATOM 0 H PHE A 5 20.247 -4.288 -8.327 1.00 0.00 H new ATOM 0 HA PHE A 5 17.553 -4.963 -7.840 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.714 -4.703 -10.029 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.791 -6.026 -9.629 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.046 -5.596 -9.410 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.373 -7.859 -10.961 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.471 -7.287 -10.331 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.793 -9.524 -11.915 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.354 -9.231 -11.585 1.00 0.00 H new ATOM 77 N GLY A 6 17.414 -6.990 -6.563 1.00 0.00 N ATOM 78 CA GLY A 6 17.197 -8.170 -5.746 1.00 0.00 C ATOM 79 C GLY A 6 17.900 -8.081 -4.392 1.00 0.00 C ATOM 80 O GLY A 6 18.440 -9.086 -3.931 1.00 0.00 O ATOM 0 H GLY A 6 16.589 -6.392 -6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.127 -8.307 -5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.556 -9.049 -6.281 1.00 0.00 H new ATOM 84 N LYS A 7 17.873 -6.897 -3.757 1.00 0.00 N ATOM 85 CA LYS A 7 18.419 -6.660 -2.424 1.00 0.00 C ATOM 86 C LYS A 7 17.360 -6.039 -1.510 1.00 0.00 C ATOM 87 O LYS A 7 16.517 -5.258 -1.954 1.00 0.00 O ATOM 88 CB LYS A 7 19.672 -5.779 -2.493 1.00 0.00 C ATOM 89 CG LYS A 7 20.802 -6.429 -3.304 1.00 0.00 C ATOM 90 CD LYS A 7 22.071 -5.577 -3.228 1.00 0.00 C ATOM 91 CE LYS A 7 23.184 -6.222 -4.057 1.00 0.00 C ATOM 92 NZ LYS A 7 24.378 -5.364 -4.111 1.00 0.00 N ATOM 0 H LYS A 7 17.459 -6.062 -4.173 1.00 0.00 H new ATOM 0 HA LYS A 7 18.711 -7.621 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.413 -4.819 -2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 7 20.025 -5.575 -1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 7 21.004 -7.429 -2.921 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.494 -6.542 -4.343 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.867 -4.572 -3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.390 -5.477 -2.191 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.447 -7.188 -3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 7 22.824 -6.411 -5.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.114 -5.829 -4.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.130 -4.451 -4.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.735 -5.204 -3.147 1.00 0.00 H new ATOM 106 N SER A 8 17.428 -6.412 -0.225 1.00 0.00 N ATOM 107 CA SER A 8 16.463 -6.055 0.809 1.00 0.00 C ATOM 108 C SER A 8 16.411 -4.538 1.018 1.00 0.00 C ATOM 109 O SER A 8 17.449 -3.888 1.141 1.00 0.00 O ATOM 110 CB SER A 8 16.829 -6.783 2.107 1.00 0.00 C ATOM 111 OG SER A 8 15.851 -6.549 3.099 1.00 0.00 O ATOM 0 H SER A 8 18.188 -6.993 0.130 1.00 0.00 H new ATOM 0 HA SER A 8 15.467 -6.366 0.493 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.915 -7.853 1.919 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.802 -6.442 2.460 1.00 0.00 H new ATOM 0 HG SER A 8 16.099 -7.022 3.921 1.00 0.00 H new ATOM 117 N CYS A 9 15.185 -3.999 1.039 1.00 0.00 N ATOM 118 CA CYS A 9 14.898 -2.570 0.990 1.00 0.00 C ATOM 119 C CYS A 9 14.219 -2.055 2.267 1.00 0.00 C ATOM 120 O CYS A 9 13.877 -2.818 3.172 1.00 0.00 O ATOM 121 CB CYS A 9 13.974 -2.324 -0.210 1.00 0.00 C ATOM 122 SG CYS A 9 12.284 -2.923 0.088 1.00 0.00 S ATOM 0 H CYS A 9 14.341 -4.570 1.092 1.00 0.00 H new ATOM 0 HA CYS A 9 15.841 -2.031 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.945 -1.257 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.384 -2.821 -1.089 1.00 0.00 H new ATOM 127 N VAL A 10 13.949 -0.744 2.256 1.00 0.00 N ATOM 128 CA VAL A 10 12.823 -0.129 2.943 1.00 0.00 C ATOM 129 C VAL A 10 11.635 -0.238 1.968 1.00 0.00 C ATOM 130 O VAL A 10 11.752 0.271 0.850 1.00 0.00 O ATOM 131 CB VAL A 10 13.139 1.347 3.269 1.00 0.00 C ATOM 132 CG1 VAL A 10 11.911 2.067 3.853 1.00 0.00 C ATOM 133 CG2 VAL A 10 14.291 1.456 4.278 1.00 0.00 C ATOM 0 H VAL A 10 14.527 -0.070 1.754 1.00 0.00 H new ATOM 0 HA VAL A 10 12.603 -0.620 3.891 1.00 0.00 H new ATOM 0 HB VAL A 10 13.426 1.821 2.330 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.167 3.104 4.072 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.095 2.039 3.131 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.600 1.569 4.771 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.492 2.506 4.489 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.015 0.947 5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.185 0.992 3.861 1.00 0.00 H new ATOM 143 N PRO A 11 10.520 -0.906 2.339 1.00 0.00 N ATOM 144 CA PRO A 11 9.365 -1.129 1.464 1.00 0.00 C ATOM 145 C PRO A 11 8.428 0.096 1.405 1.00 0.00 C ATOM 146 O PRO A 11 7.203 -0.025 1.442 1.00 0.00 O ATOM 147 CB PRO A 11 8.701 -2.378 2.045 1.00 0.00 C ATOM 148 CG PRO A 11 8.924 -2.211 3.546 1.00 0.00 C ATOM 149 CD PRO A 11 10.328 -1.610 3.599 1.00 0.00 C ATOM 0 HA PRO A 11 9.647 -1.272 0.421 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.641 -2.426 1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.158 -3.292 1.667 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.182 -1.552 3.997 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.868 -3.163 4.074 1.00 0.00 H new ATOM 0 HD2 PRO A 11 10.427 -0.929 4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.080 -2.389 3.727 1.00 0.00 H new ATOM 157 N GLY A 12 9.039 1.274 1.259 1.00 0.00 N ATOM 158 CA GLY A 12 8.409 2.547 0.942 1.00 0.00 C ATOM 159 C GLY A 12 9.243 3.325 -0.081 1.00 0.00 C ATOM 160 O GLY A 12 9.155 4.552 -0.124 1.00 0.00 O ATOM 0 H GLY A 12 10.049 1.364 1.367 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.408 2.374 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.295 3.138 1.851 1.00 0.00 H new ATOM 164 N LYS A 13 10.020 2.601 -0.908 1.00 0.00 N ATOM 165 CA LYS A 13 10.901 3.093 -1.957 1.00 0.00 C ATOM 166 C LYS A 13 11.816 4.213 -1.440 1.00 0.00 C ATOM 167 O LYS A 13 11.724 5.357 -1.887 1.00 0.00 O ATOM 168 CB LYS A 13 10.099 3.488 -3.211 1.00 0.00 C ATOM 169 CG LYS A 13 9.347 2.340 -3.906 1.00 0.00 C ATOM 170 CD LYS A 13 8.054 1.881 -3.207 1.00 0.00 C ATOM 171 CE LYS A 13 7.168 1.043 -4.134 1.00 0.00 C ATOM 172 NZ LYS A 13 6.530 1.857 -5.183 1.00 0.00 N ATOM 0 H LYS A 13 10.042 1.583 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 13 11.564 2.283 -2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.377 4.255 -2.932 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.782 3.939 -3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.101 2.651 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.019 1.485 -3.989 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.308 1.297 -2.322 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.498 2.753 -2.864 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.769 0.261 -4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.398 0.545 -3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.768 1.310 -5.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.133 2.720 -4.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.238 2.117 -5.899 1.00 0.00 H new ATOM 186 N ASN A 14 12.694 3.858 -0.490 1.00 0.00 N ATOM 187 CA ASN A 14 13.636 4.776 0.157 1.00 0.00 C ATOM 188 C ASN A 14 15.083 4.247 0.144 1.00 0.00 C ATOM 189 O ASN A 14 15.934 4.803 0.839 1.00 0.00 O ATOM 190 CB ASN A 14 13.156 5.093 1.590 1.00 0.00 C ATOM 191 CG ASN A 14 11.762 5.730 1.653 1.00 0.00 C ATOM 192 OD1 ASN A 14 11.446 6.628 0.875 1.00 0.00 O ATOM 193 ND2 ASN A 14 10.928 5.286 2.599 1.00 0.00 N ATOM 0 H ASN A 14 12.768 2.901 -0.144 1.00 0.00 H new ATOM 0 HA ASN A 14 13.653 5.700 -0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.150 4.172 2.173 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.873 5.764 2.062 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.998 5.694 2.691 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.222 4.539 3.228 1.00 0.00 H new ATOM 200 N GLU A 15 15.376 3.210 -0.660 1.00 0.00 N ATOM 201 CA GLU A 15 16.698 2.607 -0.803 1.00 0.00 C ATOM 202 C GLU A 15 17.045 2.383 -2.275 1.00 0.00 C ATOM 203 O GLU A 15 18.117 2.808 -2.693 1.00 0.00 O ATOM 204 CB GLU A 15 16.763 1.276 -0.041 1.00 0.00 C ATOM 205 CG GLU A 15 16.857 1.431 1.483 1.00 0.00 C ATOM 206 CD GLU A 15 18.203 2.008 1.923 1.00 0.00 C ATOM 207 OE1 GLU A 15 19.175 1.222 1.955 1.00 0.00 O ATOM 208 OE2 GLU A 15 18.240 3.221 2.224 1.00 0.00 O ATOM 0 H GLU A 15 14.671 2.759 -1.244 1.00 0.00 H new ATOM 0 HA GLU A 15 17.428 3.297 -0.380 1.00 0.00 H new ATOM 0 HB2 GLU A 15 15.877 0.688 -0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.626 0.710 -0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.054 2.081 1.831 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.708 0.460 1.955 1.00 0.00 H new ATOM 215 N CYS A 16 16.182 1.685 -3.032 1.00 0.00 N ATOM 216 CA CYS A 16 16.509 1.104 -4.331 1.00 0.00 C ATOM 217 C CYS A 16 17.013 2.145 -5.343 1.00 0.00 C ATOM 218 O CYS A 16 16.497 3.262 -5.397 1.00 0.00 O ATOM 219 CB CYS A 16 15.292 0.350 -4.874 1.00 0.00 C ATOM 220 SG CYS A 16 14.675 -0.999 -3.830 1.00 0.00 S ATOM 0 H CYS A 16 15.219 1.509 -2.746 1.00 0.00 H new ATOM 0 HA CYS A 16 17.334 0.408 -4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.484 1.065 -5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.547 -0.059 -5.852 1.00 0.00 H new ATOM 225 N CYS A 17 18.037 1.761 -6.126 1.00 0.00 N ATOM 226 CA CYS A 17 18.747 2.616 -7.082 1.00 0.00 C ATOM 227 C CYS A 17 17.853 3.101 -8.236 1.00 0.00 C ATOM 228 O CYS A 17 16.691 2.711 -8.358 1.00 0.00 O ATOM 229 CB CYS A 17 19.963 1.863 -7.651 1.00 0.00 C ATOM 230 SG CYS A 17 21.208 1.286 -6.467 1.00 0.00 S ATOM 0 H CYS A 17 18.403 0.809 -6.106 1.00 0.00 H new ATOM 0 HA CYS A 17 19.069 3.502 -6.535 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.596 0.998 -8.204 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.458 2.515 -8.371 1.00 0.00 H new ATOM 235 N SER A 18 18.425 3.959 -9.095 1.00 0.00 N ATOM 236 CA SER A 18 17.801 4.455 -10.314 1.00 0.00 C ATOM 237 C SER A 18 17.596 3.304 -11.308 1.00 0.00 C ATOM 238 O SER A 18 18.561 2.731 -11.816 1.00 0.00 O ATOM 239 CB SER A 18 18.676 5.564 -10.907 1.00 0.00 C ATOM 240 OG SER A 18 18.069 6.113 -12.057 1.00 0.00 O ATOM 0 H SER A 18 19.363 4.333 -8.949 1.00 0.00 H new ATOM 0 HA SER A 18 16.819 4.871 -10.090 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.835 6.346 -10.164 1.00 0.00 H new ATOM 0 HB3 SER A 18 19.657 5.163 -11.163 1.00 0.00 H new ATOM 0 HG SER A 18 18.640 6.821 -12.422 1.00 0.00 H new ATOM 246 N GLY A 19 16.322 2.979 -11.557 1.00 0.00 N ATOM 247 CA GLY A 19 15.872 1.888 -12.413 1.00 0.00 C ATOM 248 C GLY A 19 15.335 0.702 -11.608 1.00 0.00 C ATOM 249 O GLY A 19 15.251 -0.399 -12.148 1.00 0.00 O ATOM 0 H GLY A 19 15.545 3.497 -11.146 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.093 2.252 -13.083 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.700 1.555 -13.039 1.00 0.00 H new ATOM 253 N LEU A 20 14.971 0.937 -10.336 1.00 0.00 N ATOM 254 CA LEU A 20 14.437 -0.044 -9.399 1.00 0.00 C ATOM 255 C LEU A 20 13.325 0.587 -8.552 1.00 0.00 C ATOM 256 O LEU A 20 13.215 1.810 -8.440 1.00 0.00 O ATOM 257 CB LEU A 20 15.550 -0.563 -8.474 1.00 0.00 C ATOM 258 CG LEU A 20 16.692 -1.329 -9.163 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.864 -1.494 -8.191 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.234 -2.711 -9.643 1.00 0.00 C ATOM 0 H LEU A 20 15.048 1.865 -9.921 1.00 0.00 H new ATOM 0 HA LEU A 20 14.029 -0.878 -9.970 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.978 0.286 -7.940 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.100 -1.216 -7.726 1.00 0.00 H new ATOM 0 HG LEU A 20 17.004 -0.751 -10.033 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.671 -2.037 -8.683 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.223 -0.512 -7.883 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.534 -2.051 -7.314 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.067 -3.223 -10.125 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.892 -3.297 -8.790 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.417 -2.596 -10.356 1.00 0.00 H new ATOM 272 N THR A 21 12.508 -0.285 -7.950 1.00 0.00 N ATOM 273 CA THR A 21 11.386 0.052 -7.083 1.00 0.00 C ATOM 274 C THR A 21 11.069 -1.180 -6.231 1.00 0.00 C ATOM 275 O THR A 21 10.924 -2.281 -6.765 1.00 0.00 O ATOM 276 CB THR A 21 10.173 0.533 -7.911 1.00 0.00 C ATOM 277 OG1 THR A 21 9.132 0.906 -7.034 1.00 0.00 O ATOM 278 CG2 THR A 21 9.613 -0.477 -8.926 1.00 0.00 C ATOM 0 H THR A 21 12.622 -1.292 -8.063 1.00 0.00 H new ATOM 0 HA THR A 21 11.641 0.883 -6.425 1.00 0.00 H new ATOM 0 HB THR A 21 10.549 1.369 -8.501 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.361 1.214 -7.554 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.766 -0.035 -9.450 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.389 -0.737 -9.646 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.287 -1.376 -8.403 1.00 0.00 H new ATOM 286 N CYS A 22 10.999 -1.004 -4.903 1.00 0.00 N ATOM 287 CA CYS A 22 10.806 -2.127 -4.003 1.00 0.00 C ATOM 288 C CYS A 22 9.362 -2.629 -4.023 1.00 0.00 C ATOM 289 O CYS A 22 8.430 -1.869 -3.762 1.00 0.00 O ATOM 290 CB CYS A 22 11.242 -1.807 -2.575 1.00 0.00 C ATOM 291 SG CYS A 22 11.544 -3.372 -1.728 1.00 0.00 S ATOM 0 H CYS A 22 11.074 -0.098 -4.441 1.00 0.00 H new ATOM 0 HA CYS A 22 11.448 -2.926 -4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.144 -1.194 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.471 -1.236 -2.059 1.00 0.00 H new ATOM 296 N SER A 23 9.205 -3.929 -4.304 1.00 0.00 N ATOM 297 CA SER A 23 7.941 -4.649 -4.242 1.00 0.00 C ATOM 298 C SER A 23 7.334 -4.599 -2.836 1.00 0.00 C ATOM 299 O SER A 23 8.052 -4.681 -1.839 1.00 0.00 O ATOM 300 CB SER A 23 8.200 -6.101 -4.647 1.00 0.00 C ATOM 301 OG SER A 23 6.991 -6.821 -4.756 1.00 0.00 O ATOM 0 H SER A 23 9.984 -4.522 -4.589 1.00 0.00 H new ATOM 0 HA SER A 23 7.228 -4.180 -4.920 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.730 -6.127 -5.599 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.846 -6.578 -3.910 1.00 0.00 H new ATOM 0 HG SER A 23 7.033 -7.415 -5.534 1.00 0.00 H new ATOM 307 N ASN A 24 6.001 -4.497 -2.771 1.00 0.00 N ATOM 308 CA ASN A 24 5.237 -4.654 -1.540 1.00 0.00 C ATOM 309 C ASN A 24 5.303 -6.106 -1.040 1.00 0.00 C ATOM 310 O ASN A 24 5.485 -6.323 0.157 1.00 0.00 O ATOM 311 CB ASN A 24 3.789 -4.206 -1.784 1.00 0.00 C ATOM 312 CG ASN A 24 2.933 -4.329 -0.522 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.143 -3.601 0.446 1.00 0.00 O ATOM 314 ND2 ASN A 24 1.968 -5.253 -0.529 1.00 0.00 N ATOM 0 H ASN A 24 5.420 -4.300 -3.586 1.00 0.00 H new ATOM 0 HA ASN A 24 5.669 -4.027 -0.760 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.782 -3.172 -2.128 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.352 -4.809 -2.580 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.372 -5.374 0.290 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.827 -5.837 -1.353 1.00 0.00 H new ATOM 321 N LYS A 25 5.135 -7.082 -1.948 1.00 0.00 N ATOM 322 CA LYS A 25 5.088 -8.509 -1.647 1.00 0.00 C ATOM 323 C LYS A 25 6.472 -9.012 -1.218 1.00 0.00 C ATOM 324 O LYS A 25 6.657 -9.368 -0.054 1.00 0.00 O ATOM 325 CB LYS A 25 4.573 -9.305 -2.865 1.00 0.00 C ATOM 326 CG LYS A 25 3.056 -9.215 -3.121 1.00 0.00 C ATOM 327 CD LYS A 25 2.501 -7.839 -3.519 1.00 0.00 C ATOM 328 CE LYS A 25 3.220 -7.252 -4.737 1.00 0.00 C ATOM 329 NZ LYS A 25 2.643 -5.957 -5.131 1.00 0.00 N ATOM 0 H LYS A 25 5.025 -6.885 -2.943 1.00 0.00 H new ATOM 0 HA LYS A 25 4.394 -8.664 -0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.096 -8.954 -3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.840 -10.353 -2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.802 -9.925 -3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.539 -9.542 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.437 -7.928 -3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.598 -7.153 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.279 -7.126 -4.510 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.154 -7.950 -5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.659 -5.870 -6.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.661 -5.898 -4.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.200 -5.186 -4.710 1.00 0.00 H new ATOM 343 N HIS A 26 7.421 -9.065 -2.166 1.00 0.00 N ATOM 344 CA HIS A 26 8.753 -9.640 -1.990 1.00 0.00 C ATOM 345 C HIS A 26 9.636 -8.838 -1.025 1.00 0.00 C ATOM 346 O HIS A 26 10.515 -9.425 -0.394 1.00 0.00 O ATOM 347 CB HIS A 26 9.439 -9.768 -3.357 1.00 0.00 C ATOM 348 CG HIS A 26 8.730 -10.709 -4.299 1.00 0.00 C ATOM 349 ND1 HIS A 26 8.938 -12.065 -4.402 1.00 0.00 N ATOM 350 CD2 HIS A 26 7.750 -10.384 -5.199 1.00 0.00 C ATOM 351 CE1 HIS A 26 8.101 -12.536 -5.343 1.00 0.00 C ATOM 352 NE2 HIS A 26 7.353 -11.548 -5.862 1.00 0.00 N ATOM 0 H HIS A 26 7.272 -8.695 -3.105 1.00 0.00 H new ATOM 0 HA HIS A 26 8.622 -10.623 -1.539 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.500 -8.782 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.462 -10.115 -3.211 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.351 -9.395 -5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.038 -13.572 -5.642 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.643 -11.631 -6.589 1.00 0.00 H new ATOM 360 N LYS A 27 9.412 -7.517 -0.925 1.00 0.00 N ATOM 361 CA LYS A 27 10.232 -6.564 -0.176 1.00 0.00 C ATOM 362 C LYS A 27 11.716 -6.658 -0.562 1.00 0.00 C ATOM 363 O LYS A 27 12.600 -6.651 0.297 1.00 0.00 O ATOM 364 CB LYS A 27 9.962 -6.659 1.338 1.00 0.00 C ATOM 365 CG LYS A 27 8.487 -6.397 1.681 1.00 0.00 C ATOM 366 CD LYS A 27 8.277 -6.340 3.200 1.00 0.00 C ATOM 367 CE LYS A 27 6.827 -6.004 3.559 1.00 0.00 C ATOM 368 NZ LYS A 27 5.900 -7.096 3.212 1.00 0.00 N ATOM 0 H LYS A 27 8.619 -7.070 -1.386 1.00 0.00 H new ATOM 0 HA LYS A 27 9.932 -5.556 -0.462 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.246 -7.649 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.589 -5.939 1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.167 -5.458 1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.865 -7.184 1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.548 -7.299 3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.942 -5.591 3.631 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.758 -5.796 4.627 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.527 -5.095 3.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.056 -7.040 3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.618 -7.009 2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.371 -8.011 3.360 1.00 0.00 H new ATOM 382 N TRP A 28 11.967 -6.689 -1.879 1.00 0.00 N ATOM 383 CA TRP A 28 13.275 -6.469 -2.478 1.00 0.00 C ATOM 384 C TRP A 28 13.143 -5.592 -3.730 1.00 0.00 C ATOM 385 O TRP A 28 12.054 -5.436 -4.288 1.00 0.00 O ATOM 386 CB TRP A 28 14.003 -7.803 -2.722 1.00 0.00 C ATOM 387 CG TRP A 28 13.600 -8.702 -3.860 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.541 -8.574 -4.693 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.293 -9.905 -4.316 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.542 -9.582 -5.629 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.606 -10.437 -5.449 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.450 -10.592 -3.889 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.047 -11.585 -6.124 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.903 -11.743 -4.559 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.206 -12.240 -5.674 1.00 0.00 C ATOM 0 H TRP A 28 11.239 -6.874 -2.569 1.00 0.00 H new ATOM 0 HA TRP A 28 13.907 -5.918 -1.782 1.00 0.00 H new ATOM 0 HB2 TRP A 28 15.060 -7.572 -2.855 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.917 -8.387 -1.806 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.800 -7.791 -4.632 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.842 -9.683 -6.364 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.997 -10.227 -3.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.503 -11.960 -6.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.793 -12.249 -4.214 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.561 -13.124 -6.184 1.00 0.00 H new ATOM 406 N CYS A 29 14.261 -4.992 -4.152 1.00 0.00 N ATOM 407 CA CYS A 29 14.316 -4.128 -5.323 1.00 0.00 C ATOM 408 C CYS A 29 14.052 -4.938 -6.597 1.00 0.00 C ATOM 409 O CYS A 29 14.622 -6.013 -6.781 1.00 0.00 O ATOM 410 CB CYS A 29 15.681 -3.441 -5.385 1.00 0.00 C ATOM 411 SG CYS A 29 16.113 -2.443 -3.932 1.00 0.00 S ATOM 0 H CYS A 29 15.160 -5.097 -3.681 1.00 0.00 H new ATOM 0 HA CYS A 29 13.542 -3.365 -5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.447 -4.204 -5.522 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.707 -2.800 -6.266 1.00 0.00 H new ATOM 416 N LYS A 30 13.174 -4.419 -7.465 1.00 0.00 N ATOM 417 CA LYS A 30 12.891 -4.988 -8.780 1.00 0.00 C ATOM 418 C LYS A 30 12.657 -3.890 -9.821 1.00 0.00 C ATOM 419 O LYS A 30 12.248 -2.780 -9.490 1.00 0.00 O ATOM 420 CB LYS A 30 11.743 -6.009 -8.731 1.00 0.00 C ATOM 421 CG LYS A 30 10.446 -5.505 -8.081 1.00 0.00 C ATOM 422 CD LYS A 30 9.240 -6.402 -8.411 1.00 0.00 C ATOM 423 CE LYS A 30 9.464 -7.902 -8.171 1.00 0.00 C ATOM 424 NZ LYS A 30 9.774 -8.212 -6.766 1.00 0.00 N ATOM 0 H LYS A 30 12.633 -3.577 -7.265 1.00 0.00 H new ATOM 0 HA LYS A 30 13.775 -5.542 -9.096 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.520 -6.329 -9.749 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.085 -6.890 -8.187 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.578 -5.460 -7.000 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.244 -4.489 -8.420 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.389 -6.076 -7.812 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.970 -6.253 -9.456 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.572 -8.451 -8.472 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.280 -8.249 -8.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.113 -9.192 -6.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.511 -7.564 -6.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.917 -8.099 -6.188 1.00 0.00 H new ATOM 438 N VAL A 31 12.969 -4.223 -11.080 1.00 0.00 N ATOM 439 CA VAL A 31 13.189 -3.290 -12.182 1.00 0.00 C ATOM 440 C VAL A 31 11.969 -2.397 -12.450 1.00 0.00 C ATOM 441 O VAL A 31 10.922 -2.876 -12.887 1.00 0.00 O ATOM 442 CB VAL A 31 13.646 -4.063 -13.441 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.014 -3.090 -14.569 1.00 0.00 C ATOM 444 CG2 VAL A 31 14.873 -4.952 -13.164 1.00 0.00 C ATOM 0 H VAL A 31 13.079 -5.196 -11.367 1.00 0.00 H new ATOM 0 HA VAL A 31 13.987 -2.606 -11.894 1.00 0.00 H new ATOM 0 HB VAL A 31 12.807 -4.694 -13.734 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.333 -3.653 -15.446 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.145 -2.483 -14.824 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.826 -2.441 -14.240 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.157 -5.475 -14.077 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.704 -4.331 -12.828 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.628 -5.680 -12.391 1.00 0.00 H new ATOM 454 N LEU A 32 12.146 -1.089 -12.204 1.00 0.00 N ATOM 455 CA LEU A 32 11.228 -0.028 -12.602 1.00 0.00 C ATOM 456 C LEU A 32 11.276 0.159 -14.118 1.00 0.00 C ATOM 457 O LEU A 32 10.267 -0.014 -14.802 1.00 0.00 O ATOM 458 CB LEU A 32 11.590 1.271 -11.851 1.00 0.00 C ATOM 459 CG LEU A 32 10.761 2.515 -12.233 1.00 0.00 C ATOM 460 CD1 LEU A 32 9.268 2.337 -11.914 1.00 0.00 C ATOM 461 CD2 LEU A 32 11.311 3.735 -11.479 1.00 0.00 C ATOM 0 H LEU A 32 12.963 -0.737 -11.705 1.00 0.00 H new ATOM 0 HA LEU A 32 10.206 -0.298 -12.337 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.476 1.095 -10.781 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.643 1.490 -12.027 1.00 0.00 H new ATOM 0 HG LEU A 32 10.848 2.660 -13.310 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.725 3.238 -12.200 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.876 1.485 -12.470 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.143 2.162 -10.846 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.730 4.619 -11.744 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.239 3.562 -10.405 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.355 3.892 -11.752 1.00 0.00 H new ATOM 473 N LEU A 33 12.457 0.545 -14.607 1.00 0.00 N ATOM 474 CA LEU A 33 12.721 0.922 -15.990 1.00 0.00 C ATOM 475 C LEU A 33 13.011 -0.331 -16.825 1.00 0.00 C ATOM 476 O LEU A 33 14.134 -0.831 -16.853 1.00 0.00 O ATOM 477 CB LEU A 33 13.891 1.926 -16.049 1.00 0.00 C ATOM 478 CG LEU A 33 13.620 3.291 -15.375 1.00 0.00 C ATOM 479 CD1 LEU A 33 14.895 4.148 -15.439 1.00 0.00 C ATOM 480 CD2 LEU A 33 12.458 4.056 -16.029 1.00 0.00 C ATOM 0 H LEU A 33 13.289 0.605 -14.021 1.00 0.00 H new ATOM 0 HA LEU A 33 11.841 1.410 -16.410 1.00 0.00 H new ATOM 0 HB2 LEU A 33 14.763 1.472 -15.577 1.00 0.00 H new ATOM 0 HB3 LEU A 33 14.148 2.099 -17.094 1.00 0.00 H new ATOM 0 HG LEU A 33 13.335 3.094 -14.341 1.00 0.00 H new ATOM 0 HD11 LEU A 33 14.710 5.112 -14.965 1.00 0.00 H new ATOM 0 HD12 LEU A 33 15.704 3.637 -14.917 1.00 0.00 H new ATOM 0 HD13 LEU A 33 15.177 4.304 -16.480 1.00 0.00 H new ATOM 0 HD21 LEU A 33 12.313 5.006 -15.515 1.00 0.00 H new ATOM 0 HD22 LEU A 33 12.689 4.242 -17.078 1.00 0.00 H new ATOM 0 HD23 LEU A 33 11.546 3.463 -15.959 1.00 0.00 H new HETATM 492 N NH2 A 34 11.988 -0.842 -17.516 1.00 0.00 N TER 495 NH2 A 34