USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 223 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -80:sc= 1.25 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 19.944 30.538 13.331 1.00 0.00 N ATOM 34 CA CYS A 3 21.198 31.265 13.124 1.00 0.00 C ATOM 35 C CYS A 3 21.046 32.495 12.206 1.00 0.00 C ATOM 36 O CYS A 3 20.758 32.356 11.016 1.00 0.00 O ATOM 37 CB CYS A 3 22.219 30.274 12.550 1.00 0.00 C ATOM 38 SG CYS A 3 22.826 29.067 13.760 1.00 0.00 S ATOM 0 HA CYS A 3 21.533 31.664 14.082 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.764 29.741 11.715 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.066 30.831 12.149 1.00 0.00 H new ATOM 43 N ASN A 4 21.302 33.692 12.742 1.00 0.00 N ATOM 44 CA ASN A 4 21.449 34.932 11.971 1.00 0.00 C ATOM 45 C ASN A 4 22.910 34.980 11.476 1.00 0.00 C ATOM 46 O ASN A 4 23.823 35.259 12.260 1.00 0.00 O ATOM 47 CB ASN A 4 21.072 36.122 12.877 1.00 0.00 C ATOM 48 CG ASN A 4 19.626 36.108 13.341 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.322 35.870 14.505 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.688 36.351 12.457 1.00 0.00 N ATOM 0 H ASN A 4 21.415 33.830 13.746 1.00 0.00 H new ATOM 0 HA ASN A 4 20.790 34.978 11.104 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.724 36.122 13.751 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.262 37.050 12.338 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.708 36.342 12.738 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.939 36.549 11.488 1.00 0.00 H new ATOM 57 N LEU A 5 23.162 34.628 10.212 1.00 0.00 N ATOM 58 CA LEU A 5 24.516 34.367 9.709 1.00 0.00 C ATOM 59 C LEU A 5 25.378 35.624 9.561 1.00 0.00 C ATOM 60 O LEU A 5 26.524 35.605 10.008 1.00 0.00 O ATOM 61 CB LEU A 5 24.445 33.562 8.399 1.00 0.00 C ATOM 62 CG LEU A 5 24.020 32.091 8.573 1.00 0.00 C ATOM 63 CD1 LEU A 5 23.744 31.474 7.202 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.101 31.249 9.262 1.00 0.00 C ATOM 0 H LEU A 5 22.433 34.516 9.507 1.00 0.00 H new ATOM 0 HA LEU A 5 25.024 33.771 10.467 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.743 34.052 7.724 1.00 0.00 H new ATOM 0 HB3 LEU A 5 25.422 33.590 7.917 1.00 0.00 H new ATOM 0 HG LEU A 5 23.127 32.089 9.198 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.443 30.434 7.325 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.945 32.027 6.709 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.647 31.521 6.593 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.753 30.221 9.361 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.013 31.268 8.665 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.307 31.659 10.251 1.00 0.00 H new ATOM 76 N ARG A 6 24.856 36.737 9.031 1.00 0.00 N ATOM 77 CA ARG A 6 25.611 38.005 8.976 1.00 0.00 C ATOM 78 C ARG A 6 25.937 38.556 10.365 1.00 0.00 C ATOM 79 O ARG A 6 27.033 39.090 10.557 1.00 0.00 O ATOM 80 CB ARG A 6 24.857 39.058 8.148 1.00 0.00 C ATOM 81 CG ARG A 6 24.804 38.779 6.641 1.00 0.00 C ATOM 82 CD ARG A 6 26.199 38.581 6.040 1.00 0.00 C ATOM 83 NE ARG A 6 26.188 38.708 4.575 1.00 0.00 N ATOM 84 CZ ARG A 6 27.015 38.113 3.738 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.000 37.365 4.139 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.873 38.248 2.456 1.00 0.00 N ATOM 0 H ARG A 6 23.918 36.790 8.634 1.00 0.00 H new ATOM 0 HA ARG A 6 26.559 37.781 8.487 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.837 39.133 8.525 1.00 0.00 H new ATOM 0 HB3 ARG A 6 25.327 40.028 8.307 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.202 37.889 6.459 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.307 39.608 6.137 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.884 39.316 6.463 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.577 37.597 6.316 1.00 0.00 H new ATOM 0 HE ARG A 6 25.474 39.313 4.168 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.157 37.220 5.136 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.616 36.924 3.456 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.115 38.820 2.084 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.520 37.782 1.819 1.00 0.00 H new ATOM 100 N ARG A 7 25.040 38.387 11.344 1.00 0.00 N ATOM 101 CA ARG A 7 25.299 38.732 12.756 1.00 0.00 C ATOM 102 C ARG A 7 26.327 37.799 13.407 1.00 0.00 C ATOM 103 O ARG A 7 27.190 38.262 14.146 1.00 0.00 O ATOM 104 CB ARG A 7 23.972 38.761 13.533 1.00 0.00 C ATOM 105 CG ARG A 7 24.107 39.571 14.835 1.00 0.00 C ATOM 106 CD ARG A 7 22.774 39.707 15.580 1.00 0.00 C ATOM 107 NE ARG A 7 21.817 40.558 14.842 1.00 0.00 N ATOM 108 CZ ARG A 7 20.544 40.288 14.604 1.00 0.00 C ATOM 109 NH1 ARG A 7 19.918 39.262 15.090 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.821 41.046 13.844 1.00 0.00 N ATOM 0 H ARG A 7 24.108 38.005 11.183 1.00 0.00 H new ATOM 0 HA ARG A 7 25.743 39.727 12.788 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.192 39.197 12.909 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.661 37.742 13.766 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.836 39.088 15.486 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.494 40.564 14.604 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.340 38.719 15.731 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.951 40.132 16.568 1.00 0.00 H new ATOM 0 HE ARG A 7 22.174 41.442 14.480 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.409 38.605 15.696 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.934 39.112 14.866 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.231 41.874 13.412 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.842 40.815 13.677 1.00 0.00 H new ATOM 124 N CYS A 8 26.308 36.513 13.065 1.00 0.00 N ATOM 125 CA CYS A 8 27.345 35.560 13.475 1.00 0.00 C ATOM 126 C CYS A 8 28.721 35.900 12.857 1.00 0.00 C ATOM 127 O CYS A 8 29.731 35.909 13.557 1.00 0.00 O ATOM 128 CB CYS A 8 26.864 34.141 13.138 1.00 0.00 C ATOM 129 SG CYS A 8 27.988 32.788 13.565 1.00 0.00 S ATOM 0 H CYS A 8 25.572 36.098 12.494 1.00 0.00 H new ATOM 0 HA CYS A 8 27.501 35.625 14.552 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.916 33.971 13.648 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.663 34.093 12.068 1.00 0.00 H new ATOM 134 N GLU A 9 28.780 36.284 11.576 1.00 0.00 N ATOM 135 CA GLU A 9 30.008 36.774 10.926 1.00 0.00 C ATOM 136 C GLU A 9 30.553 38.053 11.591 1.00 0.00 C ATOM 137 O GLU A 9 31.769 38.176 11.756 1.00 0.00 O ATOM 138 CB GLU A 9 29.758 37.024 9.425 1.00 0.00 C ATOM 139 CG GLU A 9 29.628 35.737 8.589 1.00 0.00 C ATOM 140 CD GLU A 9 29.167 35.991 7.141 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.046 35.011 6.364 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.915 37.156 6.758 1.00 0.00 O1- ATOM 0 H GLU A 9 27.972 36.264 10.954 1.00 0.00 H new ATOM 0 HA GLU A 9 30.764 35.998 11.045 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.847 37.612 9.312 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.576 37.623 9.026 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.590 35.225 8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.919 35.067 9.076 1.00 0.00 H new ATOM 149 N LEU A 10 29.680 38.971 12.030 1.00 0.00 N ATOM 150 CA LEU A 10 30.039 40.138 12.849 1.00 0.00 C ATOM 151 C LEU A 10 30.595 39.717 14.222 1.00 0.00 C ATOM 152 O LEU A 10 31.674 40.158 14.614 1.00 0.00 O ATOM 153 CB LEU A 10 28.804 41.059 12.957 1.00 0.00 C ATOM 154 CG LEU A 10 28.884 42.177 14.017 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.973 43.199 13.701 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.544 42.911 14.092 1.00 0.00 C ATOM 0 H LEU A 10 28.683 38.922 11.821 1.00 0.00 H new ATOM 0 HA LEU A 10 30.846 40.694 12.371 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.633 41.520 11.984 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.933 40.441 13.175 1.00 0.00 H new ATOM 0 HG LEU A 10 29.125 41.700 14.967 1.00 0.00 H new ATOM 0 HD11 LEU A 10 29.989 43.965 14.476 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.941 42.700 13.664 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.767 43.663 12.736 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.603 43.700 14.841 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.314 43.349 13.121 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.759 42.207 14.367 1.00 0.00 H new ATOM 168 N SER A 11 29.916 38.806 14.921 1.00 0.00 N ATOM 169 CA SER A 11 30.356 38.269 16.219 1.00 0.00 C ATOM 170 C SER A 11 31.764 37.658 16.142 1.00 0.00 C ATOM 171 O SER A 11 32.598 37.877 17.030 1.00 0.00 O ATOM 172 CB SER A 11 29.335 37.230 16.707 1.00 0.00 C ATOM 173 OG SER A 11 29.681 36.720 17.984 1.00 0.00 O ATOM 0 H SER A 11 29.031 38.412 14.601 1.00 0.00 H new ATOM 0 HA SER A 11 30.411 39.092 16.932 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.345 37.684 16.752 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.278 36.411 15.990 1.00 0.00 H new ATOM 0 HG SER A 11 29.011 36.063 18.266 1.00 0.00 H new ATOM 179 N CYS A 12 32.079 36.944 15.057 1.00 0.00 N ATOM 180 CA CYS A 12 33.392 36.334 14.845 1.00 0.00 C ATOM 181 C CYS A 12 34.442 37.317 14.314 1.00 0.00 C ATOM 182 O CYS A 12 35.638 37.051 14.455 1.00 0.00 O ATOM 183 CB CYS A 12 33.262 35.134 13.914 1.00 0.00 C ATOM 184 SG CYS A 12 32.091 33.886 14.502 1.00 0.00 S ATOM 0 H CYS A 12 31.423 36.773 14.295 1.00 0.00 H new ATOM 0 HA CYS A 12 33.750 36.008 15.822 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.947 35.481 12.930 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.242 34.672 13.791 1.00 0.00 H new ATOM 189 N ARG A 13 34.030 38.477 13.784 1.00 0.00 N ATOM 190 CA ARG A 13 34.950 39.565 13.395 1.00 0.00 C ATOM 191 C ARG A 13 35.768 40.081 14.586 1.00 0.00 C ATOM 192 O ARG A 13 36.925 40.459 14.408 1.00 0.00 O ATOM 193 CB ARG A 13 34.182 40.703 12.691 1.00 0.00 C ATOM 194 CG ARG A 13 35.138 41.579 11.863 1.00 0.00 C ATOM 195 CD ARG A 13 34.399 42.665 11.072 1.00 0.00 C ATOM 196 NE ARG A 13 35.360 43.487 10.321 1.00 0.00 N ATOM 197 CZ ARG A 13 35.127 44.581 9.619 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.960 45.136 9.518 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 36.082 45.176 8.976 1.00 0.00 N ATOM 0 H ARG A 13 33.048 38.692 13.611 1.00 0.00 H new ATOM 0 HA ARG A 13 35.666 39.154 12.684 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.414 40.282 12.042 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.671 41.316 13.433 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.864 42.048 12.527 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.698 40.948 11.173 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.688 42.205 10.386 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.825 43.294 11.752 1.00 0.00 H new ATOM 0 HE ARG A 13 36.330 43.172 10.346 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.158 44.727 9.997 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.844 45.982 8.960 1.00 0.00 H new ATOM 0 HH21 ARG A 13 37.030 44.800 9.008 1.00 0.00 H new ATOM 0 HH22 ARG A 13 35.886 46.020 8.438 1.00 0.00 H new ATOM 213 N SER A 14 35.243 39.975 15.812 1.00 0.00 N ATOM 214 CA SER A 14 36.003 40.227 17.053 1.00 0.00 C ATOM 215 C SER A 14 37.218 39.289 17.237 1.00 0.00 C ATOM 216 O SER A 14 38.196 39.673 17.879 1.00 0.00 O ATOM 217 CB SER A 14 35.076 40.132 18.273 1.00 0.00 C ATOM 218 OG SER A 14 34.657 38.798 18.517 1.00 0.00 O ATOM 0 H SER A 14 34.272 39.710 15.978 1.00 0.00 H new ATOM 0 HA SER A 14 36.403 41.237 16.965 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.593 40.517 19.152 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.202 40.764 18.115 1.00 0.00 H new ATOM 0 HG SER A 14 33.919 38.571 17.913 1.00 0.00 H new ATOM 224 N LEU A 15 37.197 38.094 16.629 1.00 0.00 N ATOM 225 CA LEU A 15 38.298 37.114 16.559 1.00 0.00 C ATOM 226 C LEU A 15 39.016 37.112 15.188 1.00 0.00 C ATOM 227 O LEU A 15 39.928 36.314 14.951 1.00 0.00 O ATOM 228 CB LEU A 15 37.741 35.707 16.865 1.00 0.00 C ATOM 229 CG LEU A 15 36.844 35.577 18.106 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.402 34.123 18.260 1.00 0.00 C ATOM 231 CD2 LEU A 15 37.550 36.011 19.394 1.00 0.00 C ATOM 0 H LEU A 15 36.363 37.763 16.143 1.00 0.00 H new ATOM 0 HA LEU A 15 39.043 37.402 17.301 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.174 35.369 15.998 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.583 35.025 16.980 1.00 0.00 H new ATOM 0 HG LEU A 15 35.990 36.237 17.954 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.765 34.027 19.140 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.846 33.816 17.374 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.279 33.486 18.376 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.869 35.898 20.238 1.00 0.00 H new ATOM 0 HD22 LEU A 15 38.431 35.390 19.553 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.853 37.055 19.309 1.00 0.00 H new ATOM 243 N GLY A 16 38.560 37.960 14.261 1.00 0.00 N ATOM 244 CA GLY A 16 39.020 38.072 12.876 1.00 0.00 C ATOM 245 C GLY A 16 38.451 37.013 11.923 1.00 0.00 C ATOM 246 O GLY A 16 38.847 36.993 10.754 1.00 0.00 O ATOM 0 H GLY A 16 37.816 38.625 14.471 1.00 0.00 H new ATOM 0 HA2 GLY A 16 38.756 39.060 12.499 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.108 38.006 12.863 1.00 0.00 H new ATOM 250 N LEU A 17 37.562 36.129 12.393 1.00 0.00 N ATOM 251 CA LEU A 17 37.041 34.996 11.613 1.00 0.00 C ATOM 252 C LEU A 17 35.700 35.321 10.941 1.00 0.00 C ATOM 253 O LEU A 17 35.085 36.370 11.154 1.00 0.00 O ATOM 254 CB LEU A 17 36.876 33.724 12.482 1.00 0.00 C ATOM 255 CG LEU A 17 37.939 33.477 13.547 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.707 32.201 14.354 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.361 33.441 12.979 1.00 0.00 C ATOM 0 H LEU A 17 37.179 36.180 13.337 1.00 0.00 H new ATOM 0 HA LEU A 17 37.783 34.805 10.838 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.905 33.773 12.976 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.853 32.860 11.818 1.00 0.00 H new ATOM 0 HG LEU A 17 37.841 34.335 14.213 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.500 32.088 15.093 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.744 32.262 14.862 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.710 31.341 13.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.071 33.262 13.786 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.439 32.641 12.243 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.587 34.395 12.502 1.00 0.00 H new ATOM 269 N LEU A 18 35.242 34.346 10.166 1.00 0.00 N ATOM 270 CA LEU A 18 33.877 34.275 9.655 1.00 0.00 C ATOM 271 C LEU A 18 33.025 33.454 10.638 1.00 0.00 C ATOM 272 O LEU A 18 33.559 32.789 11.532 1.00 0.00 O ATOM 273 CB LEU A 18 33.899 33.694 8.222 1.00 0.00 C ATOM 274 CG LEU A 18 34.307 34.752 7.176 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.786 34.082 5.897 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.125 35.665 6.841 1.00 0.00 C ATOM 0 H LEU A 18 35.823 33.563 9.867 1.00 0.00 H new ATOM 0 HA LEU A 18 33.423 35.263 9.583 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.595 32.856 8.181 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.913 33.301 7.975 1.00 0.00 H new ATOM 0 HG LEU A 18 35.115 35.345 7.603 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.069 34.844 5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.648 33.452 6.117 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.984 33.469 5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.434 36.404 6.102 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.307 35.068 6.438 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.791 36.174 7.745 1.00 0.00 H new ATOM 288 N GLY A 19 31.703 33.529 10.485 1.00 0.00 N ATOM 289 CA GLY A 19 30.723 32.862 11.343 1.00 0.00 C ATOM 290 C GLY A 19 29.831 31.887 10.572 1.00 0.00 C ATOM 291 O GLY A 19 29.473 32.151 9.421 1.00 0.00 O ATOM 0 H GLY A 19 31.271 34.072 9.738 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.245 32.323 12.133 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.099 33.613 11.828 1.00 0.00 H new ATOM 295 N LYS A 20 29.481 30.767 11.211 1.00 0.00 N ATOM 296 CA LYS A 20 28.674 29.647 10.688 1.00 0.00 C ATOM 297 C LYS A 20 27.713 29.118 11.761 1.00 0.00 C ATOM 298 O LYS A 20 27.856 29.434 12.940 1.00 0.00 O ATOM 299 CB LYS A 20 29.601 28.512 10.194 1.00 0.00 C ATOM 300 CG LYS A 20 30.549 28.880 9.039 1.00 0.00 C ATOM 301 CD LYS A 20 29.811 29.260 7.747 1.00 0.00 C ATOM 302 CE LYS A 20 30.834 29.682 6.690 1.00 0.00 C ATOM 303 NZ LYS A 20 30.212 30.397 5.552 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.771 30.602 12.175 1.00 0.00 H new ATOM 0 HA LYS A 20 28.081 30.012 9.850 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.201 28.165 11.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.981 27.673 9.878 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.180 29.713 9.347 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.210 28.037 8.838 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.225 28.415 7.386 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.112 30.074 7.939 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.585 30.324 7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.354 28.799 6.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.946 30.661 4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.514 29.778 5.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.738 31.255 5.899 1.00 0.00 H new ATOM 317 N CYS A 21 26.720 28.324 11.369 1.00 0.00 N ATOM 318 CA CYS A 21 25.779 27.701 12.308 1.00 0.00 C ATOM 319 C CYS A 21 26.263 26.313 12.774 1.00 0.00 C ATOM 320 O CYS A 21 26.590 25.471 11.934 1.00 0.00 O ATOM 321 CB CYS A 21 24.408 27.619 11.629 1.00 0.00 C ATOM 322 SG CYS A 21 23.010 27.316 12.735 1.00 0.00 S ATOM 0 H CYS A 21 26.541 28.092 10.392 1.00 0.00 H new ATOM 0 HA CYS A 21 25.710 28.311 13.208 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.230 28.552 11.094 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.438 26.825 10.883 1.00 0.00 H new ATOM 327 N ILE A 22 26.271 26.055 14.089 1.00 0.00 N ATOM 328 CA ILE A 22 26.570 24.727 14.674 1.00 0.00 C ATOM 329 C ILE A 22 25.297 23.930 15.047 1.00 0.00 C ATOM 330 O ILE A 22 25.336 22.696 15.102 1.00 0.00 O ATOM 331 CB ILE A 22 27.601 24.854 15.825 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.006 23.475 16.392 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.115 25.786 16.948 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.338 23.492 17.153 1.00 0.00 C ATOM 0 H ILE A 22 26.068 26.767 14.791 1.00 0.00 H new ATOM 0 HA ILE A 22 27.042 24.119 13.902 1.00 0.00 H new ATOM 0 HB ILE A 22 28.489 25.309 15.387 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.220 23.121 17.059 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.074 22.760 15.572 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.873 25.841 17.729 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.939 26.783 16.543 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.188 25.396 17.369 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.559 22.491 17.523 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.135 23.816 16.484 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.268 24.182 17.994 1.00 0.00 H new ATOM 346 N GLY A 23 24.166 24.619 15.240 1.00 0.00 N ATOM 347 CA GLY A 23 22.824 24.041 15.427 1.00 0.00 C ATOM 348 C GLY A 23 21.944 24.950 16.284 1.00 0.00 C ATOM 349 O GLY A 23 22.046 24.913 17.511 1.00 0.00 O ATOM 0 H GLY A 23 24.158 25.638 15.272 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.354 23.886 14.456 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.909 23.063 15.900 1.00 0.00 H new ATOM 353 N GLU A 24 21.137 25.811 15.649 1.00 0.00 N ATOM 354 CA GLU A 24 20.387 26.924 16.275 1.00 0.00 C ATOM 355 C GLU A 24 21.260 27.764 17.233 1.00 0.00 C ATOM 356 O GLU A 24 20.805 28.233 18.281 1.00 0.00 O ATOM 357 CB GLU A 24 19.045 26.463 16.881 1.00 0.00 C ATOM 358 CG GLU A 24 18.003 26.187 15.796 1.00 0.00 C ATOM 359 CD GLU A 24 16.790 25.429 16.338 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.063 25.961 17.215 1.00 0.00 O ATOM 361 OE2 GLU A 24 16.539 24.291 15.864 1.00 0.00 O1- ATOM 0 H GLU A 24 20.978 25.754 14.643 1.00 0.00 H new ATOM 0 HA GLU A 24 20.113 27.611 15.474 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.203 25.561 17.473 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.670 27.228 17.560 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.675 27.131 15.362 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.461 25.609 14.993 1.00 0.00 H new ATOM 368 N LYS A 25 22.540 27.917 16.871 1.00 0.00 N ATOM 369 CA LYS A 25 23.566 28.711 17.557 1.00 0.00 C ATOM 370 C LYS A 25 24.787 28.931 16.654 1.00 0.00 C ATOM 371 O LYS A 25 25.090 28.086 15.807 1.00 0.00 O ATOM 372 CB LYS A 25 23.966 28.031 18.875 1.00 0.00 C ATOM 373 CG LYS A 25 24.268 29.098 19.931 1.00 0.00 C ATOM 374 CD LYS A 25 24.740 28.498 21.254 1.00 0.00 C ATOM 375 CE LYS A 25 23.625 27.775 22.024 1.00 0.00 C ATOM 376 NZ LYS A 25 24.178 26.947 23.118 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.910 27.460 16.038 1.00 0.00 H new ATOM 0 HA LYS A 25 23.149 29.691 17.788 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.162 27.381 19.220 1.00 0.00 H new ATOM 0 HB3 LYS A 25 24.841 27.400 18.720 1.00 0.00 H new ATOM 0 HG2 LYS A 25 25.033 29.775 19.550 1.00 0.00 H new ATOM 0 HG3 LYS A 25 23.373 29.695 20.106 1.00 0.00 H new ATOM 0 HD2 LYS A 25 25.551 27.796 21.058 1.00 0.00 H new ATOM 0 HD3 LYS A 25 25.149 29.291 21.880 1.00 0.00 H new ATOM 0 HE2 LYS A 25 22.930 28.507 22.435 1.00 0.00 H new ATOM 0 HE3 LYS A 25 23.057 27.145 21.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 23.401 26.471 23.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 24.823 26.234 22.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 24.699 27.553 23.783 1.00 0.00 H new ATOM 390 N CYS A 26 25.475 30.056 16.834 1.00 0.00 N ATOM 391 CA CYS A 26 26.650 30.497 16.078 1.00 0.00 C ATOM 392 C CYS A 26 27.965 29.808 16.509 1.00 0.00 C ATOM 393 O CYS A 26 28.170 29.499 17.688 1.00 0.00 O ATOM 394 CB CYS A 26 26.732 32.024 16.248 1.00 0.00 C ATOM 395 SG CYS A 26 28.190 32.880 15.587 1.00 0.00 S ATOM 0 H CYS A 26 25.213 30.727 17.556 1.00 0.00 H new ATOM 0 HA CYS A 26 26.532 30.213 15.032 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.849 32.460 15.780 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.670 32.245 17.314 1.00 0.00 H new ATOM 400 N GLU A 27 28.886 29.626 15.561 1.00 0.00 N ATOM 401 CA GLU A 27 30.287 29.231 15.755 1.00 0.00 C ATOM 402 C GLU A 27 31.216 30.006 14.799 1.00 0.00 C ATOM 403 O GLU A 27 30.782 30.480 13.749 1.00 0.00 O ATOM 404 CB GLU A 27 30.482 27.704 15.638 1.00 0.00 C ATOM 405 CG GLU A 27 30.521 27.103 14.216 1.00 0.00 C ATOM 406 CD GLU A 27 31.291 25.769 14.133 1.00 0.00 C ATOM 407 OE1 GLU A 27 30.836 24.845 13.417 1.00 0.00 O ATOM 408 OE2 GLU A 27 32.399 25.638 14.712 1.00 0.00 O1- ATOM 0 H GLU A 27 28.662 29.758 14.575 1.00 0.00 H new ATOM 0 HA GLU A 27 30.564 29.499 16.775 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.414 27.443 16.140 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.676 27.218 16.188 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.500 26.946 13.868 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.982 27.822 13.539 1.00 0.00 H new ATOM 415 N CYS A 28 32.504 30.114 15.138 1.00 0.00 N ATOM 416 CA CYS A 28 33.519 30.823 14.348 1.00 0.00 C ATOM 417 C CYS A 28 34.542 29.858 13.724 1.00 0.00 C ATOM 418 O CYS A 28 34.803 28.793 14.290 1.00 0.00 O ATOM 419 CB CYS A 28 34.191 31.887 15.220 1.00 0.00 C ATOM 420 SG CYS A 28 33.058 33.019 16.063 1.00 0.00 S ATOM 0 H CYS A 28 32.881 29.701 15.991 1.00 0.00 H new ATOM 0 HA CYS A 28 33.027 31.318 13.511 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.803 31.386 15.970 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.866 32.472 14.596 1.00 0.00 H new ATOM 425 N VAL A 29 35.152 30.224 12.587 1.00 0.00 N ATOM 426 CA VAL A 29 35.974 29.306 11.755 1.00 0.00 C ATOM 427 C VAL A 29 37.477 29.660 11.717 1.00 0.00 C ATOM 428 O VAL A 29 37.879 30.526 10.932 1.00 0.00 O ATOM 429 CB VAL A 29 35.392 29.150 10.333 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.196 28.189 10.348 1.00 0.00 C ATOM 431 CG2 VAL A 29 34.935 30.464 9.688 1.00 0.00 C ATOM 0 H VAL A 29 35.094 31.169 12.209 1.00 0.00 H new ATOM 0 HA VAL A 29 35.918 28.339 12.255 1.00 0.00 H new ATOM 0 HB VAL A 29 36.215 28.760 9.734 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.797 28.089 9.339 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.519 27.212 10.709 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.422 28.582 11.007 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.540 30.263 8.692 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.157 30.919 10.301 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.782 31.146 9.611 1.00 0.00 H new ATOM 441 N PRO A 30 38.332 29.019 12.550 1.00 0.00 N ATOM 442 CA PRO A 30 39.754 29.350 12.723 1.00 0.00 C ATOM 443 C PRO A 30 40.644 28.726 11.629 1.00 0.00 C ATOM 444 O PRO A 30 41.618 28.018 11.918 1.00 0.00 O ATOM 445 CB PRO A 30 40.087 28.865 14.141 1.00 0.00 C ATOM 446 CG PRO A 30 39.247 27.598 14.260 1.00 0.00 C ATOM 447 CD PRO A 30 37.967 27.990 13.522 1.00 0.00 C ATOM 0 HA PRO A 30 39.949 30.417 12.614 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.151 28.660 14.261 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.818 29.603 14.896 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.736 26.740 13.799 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.053 27.334 15.300 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.530 27.125 13.022 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.219 28.367 14.220 1.00 0.00 H new ATOM 455 N TYR A 31 40.271 28.925 10.363 1.00 0.00 N ATOM 456 CA TYR A 31 40.920 28.333 9.186 1.00 0.00 C ATOM 457 C TYR A 31 42.169 29.102 8.750 1.00 0.00 C ATOM 458 O TYR A 31 43.152 28.437 8.356 1.00 0.00 O ATOM 459 CB TYR A 31 39.887 28.178 8.051 1.00 0.00 C ATOM 460 CG TYR A 31 38.659 27.311 8.328 1.00 0.00 C ATOM 461 CD1 TYR A 31 37.564 27.380 7.442 1.00 0.00 C ATOM 462 CD2 TYR A 31 38.602 26.414 9.420 1.00 0.00 C ATOM 463 CE1 TYR A 31 36.428 26.571 7.642 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.463 25.613 9.631 1.00 0.00 C ATOM 465 CZ TYR A 31 36.374 25.686 8.740 1.00 0.00 C ATOM 466 OH TYR A 31 35.287 24.894 8.942 1.00 0.00 O ATOM 467 OXT TYR A 31 42.198 30.353 8.801 1.00 0.00 O1- ATOM 0 H TYR A 31 39.482 29.523 10.118 1.00 0.00 H new ATOM 0 HA TYR A 31 41.284 27.342 9.456 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.540 29.173 7.774 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.401 27.766 7.183 1.00 0.00 H new ATOM 0 HD1 TYR A 31 37.597 28.059 6.603 1.00 0.00 H new ATOM 0 HD2 TYR A 31 39.439 26.343 10.098 1.00 0.00 H new ATOM 0 HE1 TYR A 31 35.597 26.628 6.954 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.424 24.942 10.477 1.00 0.00 H new ATOM 0 HH TYR A 31 35.424 24.349 9.745 1.00 0.00 H new