USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 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= -0.0283 X(o=-0.028,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00551) USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= 1.25 (180deg=1.23) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 19.430 31.017 15.148 1.00 0.00 N ATOM 34 CA CYS A 3 20.701 31.645 14.768 1.00 0.00 C ATOM 35 C CYS A 3 20.547 32.643 13.603 1.00 0.00 C ATOM 36 O CYS A 3 19.677 32.485 12.740 1.00 0.00 O ATOM 37 CB CYS A 3 21.709 30.523 14.491 1.00 0.00 C ATOM 38 SG CYS A 3 23.374 31.004 13.963 1.00 0.00 S ATOM 0 HA CYS A 3 21.073 32.263 15.585 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.803 29.925 15.397 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.287 29.874 13.723 1.00 0.00 H new ATOM 43 N ASN A 4 21.390 33.679 13.579 1.00 0.00 N ATOM 44 CA ASN A 4 21.422 34.734 12.559 1.00 0.00 C ATOM 45 C ASN A 4 22.806 34.725 11.876 1.00 0.00 C ATOM 46 O ASN A 4 23.824 34.904 12.545 1.00 0.00 O ATOM 47 CB ASN A 4 21.114 36.093 13.218 1.00 0.00 C ATOM 48 CG ASN A 4 19.884 36.125 14.103 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.806 36.537 13.706 1.00 0.00 O ATOM 50 ND2 ASN A 4 20.024 35.737 15.346 1.00 0.00 N ATOM 0 H ASN A 4 22.099 33.812 14.300 1.00 0.00 H new ATOM 0 HA ASN A 4 20.664 34.558 11.796 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.977 36.392 13.813 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.995 36.839 12.433 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.231 35.779 15.986 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.926 35.393 15.674 1.00 0.00 H new ATOM 57 N LEU A 5 22.877 34.522 10.557 1.00 0.00 N ATOM 58 CA LEU A 5 24.144 34.262 9.858 1.00 0.00 C ATOM 59 C LEU A 5 25.076 35.475 9.832 1.00 0.00 C ATOM 60 O LEU A 5 26.234 35.386 10.239 1.00 0.00 O ATOM 61 CB LEU A 5 23.836 33.759 8.437 1.00 0.00 C ATOM 62 CG LEU A 5 25.054 33.664 7.491 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.100 32.664 7.986 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.584 33.253 6.099 1.00 0.00 C ATOM 0 H LEU A 5 22.062 34.533 9.944 1.00 0.00 H new ATOM 0 HA LEU A 5 24.684 33.495 10.413 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.376 32.774 8.510 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.098 34.423 7.987 1.00 0.00 H new ATOM 0 HG LEU A 5 25.524 34.647 7.464 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.935 32.635 7.286 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.460 32.970 8.968 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.651 31.673 8.057 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.442 33.186 5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.089 32.283 6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.884 33.996 5.717 1.00 0.00 H new ATOM 76 N ARG A 6 24.591 36.621 9.358 1.00 0.00 N ATOM 77 CA ARG A 6 25.415 37.827 9.212 1.00 0.00 C ATOM 78 C ARG A 6 25.785 38.421 10.581 1.00 0.00 C ATOM 79 O ARG A 6 26.892 38.942 10.741 1.00 0.00 O ATOM 80 CB ARG A 6 24.702 38.794 8.254 1.00 0.00 C ATOM 81 CG ARG A 6 24.480 38.235 6.827 1.00 0.00 C ATOM 82 CD ARG A 6 25.759 37.748 6.122 1.00 0.00 C ATOM 83 NE ARG A 6 25.509 37.346 4.721 1.00 0.00 N ATOM 84 CZ ARG A 6 26.398 36.942 3.828 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.654 36.738 4.096 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.009 36.728 2.608 1.00 0.00 N ATOM 0 H ARG A 6 23.622 36.743 9.065 1.00 0.00 H new ATOM 0 HA ARG A 6 26.379 37.589 8.762 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.735 39.061 8.681 1.00 0.00 H new ATOM 0 HB3 ARG A 6 25.285 39.713 8.184 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.773 37.407 6.882 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.017 39.010 6.216 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.507 38.541 6.142 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.175 36.903 6.671 1.00 0.00 H new ATOM 0 HE ARG A 6 24.539 37.385 4.407 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.005 36.890 5.042 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.288 36.426 3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.032 36.872 2.352 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.680 36.416 1.906 1.00 0.00 H new ATOM 100 N ARG A 7 24.939 38.232 11.604 1.00 0.00 N ATOM 101 CA ARG A 7 25.240 38.509 13.024 1.00 0.00 C ATOM 102 C ARG A 7 26.306 37.572 13.589 1.00 0.00 C ATOM 103 O ARG A 7 27.119 38.006 14.405 1.00 0.00 O ATOM 104 CB ARG A 7 23.955 38.359 13.845 1.00 0.00 C ATOM 105 CG ARG A 7 24.022 38.966 15.258 1.00 0.00 C ATOM 106 CD ARG A 7 22.641 38.998 15.936 1.00 0.00 C ATOM 107 NE ARG A 7 21.742 39.891 15.189 1.00 0.00 N ATOM 108 CZ ARG A 7 20.433 39.852 15.069 1.00 0.00 C ATOM 109 NH1 ARG A 7 19.647 39.116 15.797 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.899 40.585 14.145 1.00 0.00 N ATOM 0 H ARG A 7 23.995 37.871 11.466 1.00 0.00 H new ATOM 0 HA ARG A 7 25.629 39.525 13.086 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.135 38.828 13.301 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.716 37.299 13.930 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.713 38.386 15.870 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.421 39.979 15.199 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.221 37.993 15.975 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.739 39.343 16.965 1.00 0.00 H new ATOM 0 HE ARG A 7 22.202 40.653 14.691 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.038 38.514 16.522 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.639 39.140 15.644 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.490 41.162 13.546 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.887 40.586 14.016 1.00 0.00 H new ATOM 124 N CYS A 8 26.335 36.318 13.139 1.00 0.00 N ATOM 125 CA CYS A 8 27.407 35.385 13.471 1.00 0.00 C ATOM 126 C CYS A 8 28.732 35.780 12.791 1.00 0.00 C ATOM 127 O CYS A 8 29.776 35.822 13.438 1.00 0.00 O ATOM 128 CB CYS A 8 26.952 33.964 13.118 1.00 0.00 C ATOM 129 SG CYS A 8 28.095 32.678 13.657 1.00 0.00 S ATOM 0 H CYS A 8 25.615 35.922 12.534 1.00 0.00 H new ATOM 0 HA CYS A 8 27.611 35.422 14.541 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.977 33.782 13.569 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.822 33.892 12.038 1.00 0.00 H new ATOM 134 N GLU A 9 28.695 36.199 11.520 1.00 0.00 N ATOM 135 CA GLU A 9 29.873 36.746 10.831 1.00 0.00 C ATOM 136 C GLU A 9 30.402 38.028 11.499 1.00 0.00 C ATOM 137 O GLU A 9 31.617 38.221 11.554 1.00 0.00 O ATOM 138 CB GLU A 9 29.559 37.014 9.349 1.00 0.00 C ATOM 139 CG GLU A 9 29.444 35.725 8.524 1.00 0.00 C ATOM 140 CD GLU A 9 29.339 35.991 7.014 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.813 35.140 6.221 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.779 37.030 6.592 1.00 0.00 O1- ATOM 0 H GLU A 9 27.855 36.169 10.943 1.00 0.00 H new ATOM 0 HA GLU A 9 30.658 35.993 10.903 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.626 37.572 9.275 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.341 37.643 8.924 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.313 35.096 8.718 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.567 35.166 8.852 1.00 0.00 H new ATOM 149 N LEU A 10 29.523 38.869 12.058 1.00 0.00 N ATOM 150 CA LEU A 10 29.880 40.028 12.882 1.00 0.00 C ATOM 151 C LEU A 10 30.517 39.609 14.221 1.00 0.00 C ATOM 152 O LEU A 10 31.548 40.159 14.609 1.00 0.00 O ATOM 153 CB LEU A 10 28.603 40.867 13.091 1.00 0.00 C ATOM 154 CG LEU A 10 28.758 42.082 14.016 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.559 43.199 13.348 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.375 42.607 14.402 1.00 0.00 C ATOM 0 H LEU A 10 28.515 38.758 11.946 1.00 0.00 H new ATOM 0 HA LEU A 10 30.637 40.624 12.373 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.253 41.214 12.119 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.826 40.220 13.497 1.00 0.00 H new ATOM 0 HG LEU A 10 29.302 41.763 14.905 1.00 0.00 H new ATOM 0 HD11 LEU A 10 29.648 44.042 14.033 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.553 42.832 13.093 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.048 43.521 12.441 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.484 43.470 15.059 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.834 42.901 13.503 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.820 41.824 14.920 1.00 0.00 H new ATOM 168 N SER A 11 29.929 38.610 14.889 1.00 0.00 N ATOM 169 CA SER A 11 30.383 38.053 16.175 1.00 0.00 C ATOM 170 C SER A 11 31.827 37.541 16.099 1.00 0.00 C ATOM 171 O SER A 11 32.625 37.781 17.008 1.00 0.00 O ATOM 172 CB SER A 11 29.437 36.909 16.586 1.00 0.00 C ATOM 173 OG SER A 11 29.624 36.488 17.925 1.00 0.00 O ATOM 0 H SER A 11 29.091 38.147 14.537 1.00 0.00 H new ATOM 0 HA SER A 11 30.361 38.848 16.921 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.405 37.234 16.454 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.592 36.060 15.920 1.00 0.00 H new ATOM 0 HG SER A 11 28.997 35.763 18.131 1.00 0.00 H new ATOM 179 N CYS A 12 32.184 36.900 14.981 1.00 0.00 N ATOM 180 CA CYS A 12 33.511 36.344 14.730 1.00 0.00 C ATOM 181 C CYS A 12 34.497 37.391 14.164 1.00 0.00 C ATOM 182 O CYS A 12 35.710 37.268 14.361 1.00 0.00 O ATOM 183 CB CYS A 12 33.349 35.143 13.793 1.00 0.00 C ATOM 184 SG CYS A 12 32.195 33.864 14.369 1.00 0.00 S ATOM 0 H CYS A 12 31.537 36.751 14.206 1.00 0.00 H new ATOM 0 HA CYS A 12 33.952 36.023 15.674 1.00 0.00 H new ATOM 0 HB2 CYS A 12 33.012 35.503 12.821 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.327 34.686 13.641 1.00 0.00 H new ATOM 189 N ARG A 13 34.008 38.467 13.525 1.00 0.00 N ATOM 190 CA ARG A 13 34.862 39.585 13.053 1.00 0.00 C ATOM 191 C ARG A 13 35.552 40.327 14.205 1.00 0.00 C ATOM 192 O ARG A 13 36.680 40.787 14.035 1.00 0.00 O ATOM 193 CB ARG A 13 34.070 40.522 12.114 1.00 0.00 C ATOM 194 CG ARG A 13 34.977 41.452 11.279 1.00 0.00 C ATOM 195 CD ARG A 13 34.243 42.024 10.054 1.00 0.00 C ATOM 196 NE ARG A 13 35.037 43.060 9.356 1.00 0.00 N ATOM 197 CZ ARG A 13 35.557 43.030 8.137 1.00 0.00 C ATOM 198 NH1 ARG A 13 35.572 41.970 7.384 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 36.103 44.097 7.636 1.00 0.00 N ATOM 0 H ARG A 13 33.017 38.592 13.319 1.00 0.00 H new ATOM 0 HA ARG A 13 35.674 39.156 12.466 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.459 39.920 11.441 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.387 41.129 12.708 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.331 42.271 11.905 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.857 40.900 10.949 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.015 41.215 9.360 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.291 42.451 10.370 1.00 0.00 H new ATOM 0 HE ARG A 13 35.208 43.915 9.886 1.00 0.00 H new ATOM 0 HH11 ARG A 13 35.168 41.097 7.724 1.00 0.00 H new ATOM 0 HH12 ARG A 13 35.988 42.011 6.454 1.00 0.00 H new ATOM 0 HH21 ARG A 13 36.132 44.959 8.181 1.00 0.00 H new ATOM 0 HH22 ARG A 13 36.503 44.073 6.698 1.00 0.00 H new ATOM 213 N SER A 14 34.967 40.327 15.409 1.00 0.00 N ATOM 214 CA SER A 14 35.626 40.803 16.643 1.00 0.00 C ATOM 215 C SER A 14 36.842 39.948 17.059 1.00 0.00 C ATOM 216 O SER A 14 37.635 40.376 17.899 1.00 0.00 O ATOM 217 CB SER A 14 34.631 40.828 17.813 1.00 0.00 C ATOM 218 OG SER A 14 33.477 41.580 17.479 1.00 0.00 O ATOM 0 H SER A 14 34.015 39.995 15.561 1.00 0.00 H new ATOM 0 HA SER A 14 35.983 41.807 16.414 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.344 39.809 18.073 1.00 0.00 H new ATOM 0 HB3 SER A 14 35.109 41.259 18.693 1.00 0.00 H new ATOM 0 HG SER A 14 32.856 41.581 18.237 1.00 0.00 H new ATOM 224 N LEU A 15 36.995 38.746 16.489 1.00 0.00 N ATOM 225 CA LEU A 15 38.091 37.798 16.743 1.00 0.00 C ATOM 226 C LEU A 15 39.130 37.758 15.603 1.00 0.00 C ATOM 227 O LEU A 15 40.280 37.385 15.840 1.00 0.00 O ATOM 228 CB LEU A 15 37.512 36.379 16.943 1.00 0.00 C ATOM 229 CG LEU A 15 36.225 36.244 17.776 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.799 34.777 17.818 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.403 36.741 19.210 1.00 0.00 C ATOM 0 H LEU A 15 36.327 38.390 15.805 1.00 0.00 H new ATOM 0 HA LEU A 15 38.604 38.142 17.641 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.321 35.953 15.958 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.281 35.766 17.412 1.00 0.00 H new ATOM 0 HG LEU A 15 35.465 36.861 17.297 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.887 34.680 18.408 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.615 34.422 16.804 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.591 34.181 18.272 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.466 36.624 19.755 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.184 36.161 19.702 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.686 37.793 19.198 1.00 0.00 H new ATOM 243 N GLY A 16 38.729 38.091 14.368 1.00 0.00 N ATOM 244 CA GLY A 16 39.557 37.982 13.157 1.00 0.00 C ATOM 245 C GLY A 16 39.298 36.712 12.326 1.00 0.00 C ATOM 246 O GLY A 16 40.225 36.180 11.715 1.00 0.00 O ATOM 0 H GLY A 16 37.795 38.453 14.178 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.379 38.855 12.530 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.608 38.005 13.446 1.00 0.00 H new ATOM 250 N LEU A 17 38.070 36.178 12.362 1.00 0.00 N ATOM 251 CA LEU A 17 37.654 34.977 11.616 1.00 0.00 C ATOM 252 C LEU A 17 36.171 35.051 11.192 1.00 0.00 C ATOM 253 O LEU A 17 35.428 35.910 11.672 1.00 0.00 O ATOM 254 CB LEU A 17 38.022 33.691 12.395 1.00 0.00 C ATOM 255 CG LEU A 17 37.852 33.650 13.931 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.698 32.205 14.406 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.079 34.158 14.697 1.00 0.00 C ATOM 0 H LEU A 17 37.318 36.577 12.924 1.00 0.00 H new ATOM 0 HA LEU A 17 38.214 34.936 10.682 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.427 32.878 11.980 1.00 0.00 H new ATOM 0 HB3 LEU A 17 39.066 33.466 12.177 1.00 0.00 H new ATOM 0 HG LEU A 17 36.984 34.280 14.127 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.579 32.189 15.489 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.820 31.760 13.938 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.585 31.635 14.130 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.888 34.100 15.769 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.944 33.542 14.449 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.279 35.193 14.419 1.00 0.00 H new ATOM 269 N LEU A 18 35.732 34.208 10.249 1.00 0.00 N ATOM 270 CA LEU A 18 34.330 34.150 9.796 1.00 0.00 C ATOM 271 C LEU A 18 33.464 33.286 10.729 1.00 0.00 C ATOM 272 O LEU A 18 33.987 32.630 11.631 1.00 0.00 O ATOM 273 CB LEU A 18 34.271 33.667 8.331 1.00 0.00 C ATOM 274 CG LEU A 18 34.657 34.743 7.301 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.840 34.096 5.930 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.570 35.812 7.162 1.00 0.00 C ATOM 0 H LEU A 18 36.341 33.542 9.774 1.00 0.00 H new ATOM 0 HA LEU A 18 33.909 35.155 9.839 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.936 32.812 8.214 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.261 33.317 8.115 1.00 0.00 H new ATOM 0 HG LEU A 18 35.579 35.208 7.651 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.113 34.859 5.201 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.629 33.346 5.984 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.908 33.620 5.625 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.881 36.553 6.426 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.640 35.345 6.837 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.414 36.300 8.124 1.00 0.00 H new ATOM 288 N GLY A 19 32.144 33.288 10.504 1.00 0.00 N ATOM 289 CA GLY A 19 31.159 32.551 11.304 1.00 0.00 C ATOM 290 C GLY A 19 29.984 31.987 10.502 1.00 0.00 C ATOM 291 O GLY A 19 29.712 32.433 9.384 1.00 0.00 O ATOM 0 H GLY A 19 31.721 33.816 9.741 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.664 31.729 11.812 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.770 33.213 12.078 1.00 0.00 H new ATOM 295 N LYS A 20 29.310 30.983 11.080 1.00 0.00 N ATOM 296 CA LYS A 20 28.138 30.274 10.530 1.00 0.00 C ATOM 297 C LYS A 20 27.312 29.569 11.620 1.00 0.00 C ATOM 298 O LYS A 20 27.786 29.350 12.735 1.00 0.00 O ATOM 299 CB LYS A 20 28.554 29.306 9.397 1.00 0.00 C ATOM 300 CG LYS A 20 29.884 28.549 9.555 1.00 0.00 C ATOM 301 CD LYS A 20 29.929 27.609 10.764 1.00 0.00 C ATOM 302 CE LYS A 20 31.317 26.990 10.977 1.00 0.00 C ATOM 303 NZ LYS A 20 31.786 26.196 9.817 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.580 30.621 11.995 1.00 0.00 H new ATOM 0 HA LYS A 20 27.481 31.027 10.095 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.760 28.568 9.278 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.601 29.876 8.469 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.069 27.969 8.651 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.694 29.273 9.641 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.639 28.160 11.659 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.197 26.813 10.628 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.035 27.785 11.179 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.291 26.351 11.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.712 25.777 10.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.102 25.439 9.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.873 26.814 8.985 1.00 0.00 H new ATOM 317 N CYS A 21 26.071 29.199 11.304 1.00 0.00 N ATOM 318 CA CYS A 21 25.206 28.450 12.218 1.00 0.00 C ATOM 319 C CYS A 21 25.478 26.935 12.111 1.00 0.00 C ATOM 320 O CYS A 21 25.321 26.356 11.035 1.00 0.00 O ATOM 321 CB CYS A 21 23.745 28.808 11.904 1.00 0.00 C ATOM 322 SG CYS A 21 23.361 30.584 11.973 1.00 0.00 S ATOM 0 H CYS A 21 25.636 29.410 10.406 1.00 0.00 H new ATOM 0 HA CYS A 21 25.418 28.723 13.252 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.501 28.437 10.909 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.098 28.284 12.607 1.00 0.00 H new ATOM 327 N ILE A 22 25.874 26.272 13.207 1.00 0.00 N ATOM 328 CA ILE A 22 26.211 24.825 13.244 1.00 0.00 C ATOM 329 C ILE A 22 25.025 23.906 13.626 1.00 0.00 C ATOM 330 O ILE A 22 25.105 22.678 13.520 1.00 0.00 O ATOM 331 CB ILE A 22 27.448 24.618 14.154 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.178 23.299 13.821 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.082 24.681 15.648 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.578 23.208 14.438 1.00 0.00 C ATOM 0 H ILE A 22 25.974 26.727 14.114 1.00 0.00 H new ATOM 0 HA ILE A 22 26.455 24.515 12.228 1.00 0.00 H new ATOM 0 HB ILE A 22 28.131 25.443 13.951 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.578 22.461 14.174 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.259 23.200 12.739 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.979 24.531 16.249 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.651 25.656 15.876 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.356 23.901 15.878 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.035 22.257 14.165 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.194 24.027 14.065 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.502 23.276 15.523 1.00 0.00 H new ATOM 346 N GLY A 23 23.922 24.508 14.077 1.00 0.00 N ATOM 347 CA GLY A 23 22.709 23.840 14.566 1.00 0.00 C ATOM 348 C GLY A 23 21.920 24.747 15.511 1.00 0.00 C ATOM 349 O GLY A 23 21.807 24.445 16.699 1.00 0.00 O ATOM 0 H GLY A 23 23.845 25.524 14.114 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.081 23.557 13.721 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.981 22.920 15.084 1.00 0.00 H new ATOM 353 N GLU A 24 21.466 25.900 15.010 1.00 0.00 N ATOM 354 CA GLU A 24 20.879 27.034 15.763 1.00 0.00 C ATOM 355 C GLU A 24 21.796 27.686 16.816 1.00 0.00 C ATOM 356 O GLU A 24 21.356 28.547 17.584 1.00 0.00 O ATOM 357 CB GLU A 24 19.479 26.719 16.330 1.00 0.00 C ATOM 358 CG GLU A 24 18.450 26.245 15.296 1.00 0.00 C ATOM 359 CD GLU A 24 18.138 27.238 14.162 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.339 26.863 13.270 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.663 28.376 14.131 1.00 0.00 O1- ATOM 0 H GLU A 24 21.496 26.087 14.008 1.00 0.00 H new ATOM 0 HA GLU A 24 20.761 27.802 14.999 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.579 25.952 17.098 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.093 27.613 16.820 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.809 25.316 14.852 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.521 26.012 15.816 1.00 0.00 H new ATOM 368 N LYS A 25 23.084 27.332 16.789 1.00 0.00 N ATOM 369 CA LYS A 25 24.195 27.943 17.526 1.00 0.00 C ATOM 370 C LYS A 25 25.191 28.549 16.532 1.00 0.00 C ATOM 371 O LYS A 25 25.554 27.885 15.560 1.00 0.00 O ATOM 372 CB LYS A 25 24.838 26.854 18.408 1.00 0.00 C ATOM 373 CG LYS A 25 26.058 27.290 19.234 1.00 0.00 C ATOM 374 CD LYS A 25 25.719 28.384 20.257 1.00 0.00 C ATOM 375 CE LYS A 25 26.799 28.503 21.338 1.00 0.00 C ATOM 376 NZ LYS A 25 28.074 29.060 20.832 1.00 0.00 N1+ ATOM 0 H LYS A 25 23.401 26.555 16.210 1.00 0.00 H new ATOM 0 HA LYS A 25 23.851 28.752 18.170 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.079 26.473 19.091 1.00 0.00 H new ATOM 0 HB3 LYS A 25 25.136 26.024 17.767 1.00 0.00 H new ATOM 0 HG2 LYS A 25 26.467 26.425 19.755 1.00 0.00 H new ATOM 0 HG3 LYS A 25 26.835 27.654 18.562 1.00 0.00 H new ATOM 0 HD2 LYS A 25 25.610 29.340 19.745 1.00 0.00 H new ATOM 0 HD3 LYS A 25 24.760 28.161 20.724 1.00 0.00 H new ATOM 0 HE2 LYS A 25 26.428 29.136 22.144 1.00 0.00 H new ATOM 0 HE3 LYS A 25 26.985 27.518 21.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 28.668 29.352 21.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 28.573 28.336 20.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 27.878 29.884 20.229 1.00 0.00 H new ATOM 390 N CYS A 26 25.623 29.784 16.755 1.00 0.00 N ATOM 391 CA CYS A 26 26.699 30.430 16.001 1.00 0.00 C ATOM 392 C CYS A 26 28.086 29.937 16.446 1.00 0.00 C ATOM 393 O CYS A 26 28.396 29.958 17.642 1.00 0.00 O ATOM 394 CB CYS A 26 26.591 31.949 16.198 1.00 0.00 C ATOM 395 SG CYS A 26 28.053 32.890 15.672 1.00 0.00 S ATOM 0 H CYS A 26 25.228 30.381 17.481 1.00 0.00 H new ATOM 0 HA CYS A 26 26.590 30.173 14.947 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.724 32.312 15.646 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.405 32.152 17.253 1.00 0.00 H new ATOM 400 N GLU A 27 28.942 29.560 15.491 1.00 0.00 N ATOM 401 CA GLU A 27 30.368 29.277 15.690 1.00 0.00 C ATOM 402 C GLU A 27 31.250 29.831 14.564 1.00 0.00 C ATOM 403 O GLU A 27 30.788 30.113 13.455 1.00 0.00 O ATOM 404 CB GLU A 27 30.596 27.768 15.797 1.00 0.00 C ATOM 405 CG GLU A 27 29.855 27.137 16.972 1.00 0.00 C ATOM 406 CD GLU A 27 30.336 27.596 18.359 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.447 28.167 18.494 1.00 0.00 O ATOM 408 OE2 GLU A 27 29.639 27.322 19.366 1.00 0.00 O1- ATOM 0 H GLU A 27 28.650 29.439 14.521 1.00 0.00 H new ATOM 0 HA GLU A 27 30.655 29.777 16.615 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.273 27.290 14.872 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.663 27.573 15.901 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.793 27.364 16.878 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.956 26.054 16.908 1.00 0.00 H new ATOM 415 N CYS A 28 32.544 29.947 14.861 1.00 0.00 N ATOM 416 CA CYS A 28 33.542 30.621 14.027 1.00 0.00 C ATOM 417 C CYS A 28 34.552 29.649 13.382 1.00 0.00 C ATOM 418 O CYS A 28 34.594 28.465 13.727 1.00 0.00 O ATOM 419 CB CYS A 28 34.250 31.704 14.852 1.00 0.00 C ATOM 420 SG CYS A 28 33.205 32.840 15.800 1.00 0.00 S ATOM 0 H CYS A 28 32.941 29.562 15.718 1.00 0.00 H new ATOM 0 HA CYS A 28 33.016 31.086 13.193 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.928 31.209 15.547 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.865 32.297 14.174 1.00 0.00 H new ATOM 425 N VAL A 29 35.373 30.138 12.439 1.00 0.00 N ATOM 426 CA VAL A 29 36.350 29.324 11.680 1.00 0.00 C ATOM 427 C VAL A 29 37.829 29.734 11.865 1.00 0.00 C ATOM 428 O VAL A 29 38.305 30.652 11.196 1.00 0.00 O ATOM 429 CB VAL A 29 35.952 29.206 10.197 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.685 28.349 10.093 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.683 30.529 9.475 1.00 0.00 C ATOM 0 H VAL A 29 35.381 31.123 12.175 1.00 0.00 H new ATOM 0 HA VAL A 29 36.298 28.330 12.125 1.00 0.00 H new ATOM 0 HB VAL A 29 36.817 28.762 9.704 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.392 28.258 9.047 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.881 27.358 10.503 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.879 28.821 10.655 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.411 30.329 8.439 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.866 31.054 9.970 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.580 31.147 9.502 1.00 0.00 H new ATOM 441 N PRO A 30 38.612 29.053 12.734 1.00 0.00 N ATOM 442 CA PRO A 30 40.026 29.366 12.997 1.00 0.00 C ATOM 443 C PRO A 30 40.994 28.881 11.893 1.00 0.00 C ATOM 444 O PRO A 30 42.033 28.270 12.165 1.00 0.00 O ATOM 445 CB PRO A 30 40.304 28.778 14.388 1.00 0.00 C ATOM 446 CG PRO A 30 39.412 27.539 14.410 1.00 0.00 C ATOM 447 CD PRO A 30 38.171 27.999 13.645 1.00 0.00 C ATOM 0 HA PRO A 30 40.208 30.441 12.981 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.356 28.523 14.517 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.046 29.478 15.183 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.891 26.687 13.928 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.169 27.234 15.428 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.726 27.171 13.094 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.409 28.372 14.330 1.00 0.00 H new ATOM 455 N TYR A 31 40.642 29.110 10.625 1.00 0.00 N ATOM 456 CA TYR A 31 41.452 28.796 9.439 1.00 0.00 C ATOM 457 C TYR A 31 42.427 29.940 9.133 1.00 0.00 C ATOM 458 O TYR A 31 43.653 29.730 9.274 1.00 0.00 O ATOM 459 CB TYR A 31 40.525 28.466 8.249 1.00 0.00 C ATOM 460 CG TYR A 31 39.405 27.453 8.481 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.264 27.503 7.653 1.00 0.00 C ATOM 462 CD2 TYR A 31 39.479 26.465 9.489 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.196 26.605 7.849 1.00 0.00 C ATOM 464 CE2 TYR A 31 38.403 25.580 9.703 1.00 0.00 C ATOM 465 CZ TYR A 31 37.254 25.652 8.888 1.00 0.00 C ATOM 466 OH TYR A 31 36.195 24.831 9.129 1.00 0.00 O ATOM 467 OXT TYR A 31 41.960 31.062 8.825 1.00 0.00 O1- ATOM 0 H TYR A 31 39.748 29.537 10.384 1.00 0.00 H new ATOM 0 HA TYR A 31 42.062 27.914 9.632 1.00 0.00 H new ATOM 0 HB2 TYR A 31 40.070 29.397 7.910 1.00 0.00 H new ATOM 0 HB3 TYR A 31 41.146 28.098 7.432 1.00 0.00 H new ATOM 0 HD1 TYR A 31 38.209 28.236 6.862 1.00 0.00 H new ATOM 0 HD2 TYR A 31 40.366 26.388 10.100 1.00 0.00 H new ATOM 0 HE1 TYR A 31 36.332 26.646 7.203 1.00 0.00 H new ATOM 0 HE2 TYR A 31 38.458 24.845 10.493 1.00 0.00 H new ATOM 0 HH TYR A 31 36.406 24.236 9.879 1.00 0.00 H new