USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 355 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 25 CYS SG : rot 180:sc= -1.44! USER MOD Set 1.2: A 28 CYS SG : rot 125:sc= 0.766 USER MOD Set 1.3: A 52 CYS SG : rot -47:sc= 1.6 USER MOD Set 1.4: A 55 CYS SG : rot -15:sc= -0.278 USER MOD Set 2.1: A 9 CYS SG : rot 150:sc= -2.85! USER MOD Set 2.2: A 12 CYS SG : rot 180:sc= -1.58! USER MOD Set 2.3: A 33 HIS : no HD1:sc= -5.45! C(o=-9.7!,f=-11!) USER MOD Set 2.4: A 35 LYS NZ :NH3+ -128:sc= 0.116 (180deg=0) USER MOD Set 2.5: A 36 CYS SG : rot 170:sc= 0.0027 USER MOD Single : A 8 GLN : amide:sc= -1.87! K(o=-1.9!,f=-0.83) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00691 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 39:sc= 0.715 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.423 USER MOD Single : A 46 HIS : no HD1:sc= -0.884 K(o=-0.88,f=-0.25) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 170:sc= -0.912 USER MOD Single : A 57 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -4.965 12.759 5.803 1.00 0.00 N ATOM 67 CA GLN A 8 -3.646 12.143 5.880 1.00 0.00 C ATOM 68 C GLN A 8 -3.756 10.622 5.920 1.00 0.00 C ATOM 69 O GLN A 8 -4.851 10.072 6.036 1.00 0.00 O ATOM 70 CB GLN A 8 -2.897 12.644 7.116 1.00 0.00 C ATOM 71 CG GLN A 8 -2.760 14.157 7.172 1.00 0.00 C ATOM 72 CD GLN A 8 -1.683 14.681 6.242 1.00 0.00 C ATOM 73 OE1 GLN A 8 -1.899 14.818 5.038 1.00 0.00 O ATOM 74 NE2 GLN A 8 -0.513 14.976 6.797 1.00 0.00 N ATOM 0 HA GLN A 8 -3.089 12.425 4.987 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.418 12.301 8.010 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -1.903 12.196 7.135 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.714 14.614 6.910 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.531 14.460 8.194 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.377 14.847 7.800 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.250 15.331 6.221 1.00 0.00 H new ATOM 83 N CYS A 9 -2.615 9.949 5.822 1.00 0.00 N ATOM 84 CA CYS A 9 -2.583 8.491 5.846 1.00 0.00 C ATOM 85 C CYS A 9 -3.308 7.951 7.075 1.00 0.00 C ATOM 86 O CYS A 9 -2.865 8.146 8.206 1.00 0.00 O ATOM 87 CB CYS A 9 -1.136 7.992 5.833 1.00 0.00 C ATOM 88 SG CYS A 9 -0.950 6.241 6.299 1.00 0.00 S ATOM 0 H CYS A 9 -1.700 10.389 5.725 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.094 8.126 4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.722 8.138 4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.546 8.603 6.516 1.00 0.00 H new ATOM 0 HG CYS A 9 0.082 5.737 5.690 1.00 0.00 H new ATOM 93 N GLY A 10 -4.426 7.270 6.844 1.00 0.00 N ATOM 94 CA GLY A 10 -5.195 6.712 7.941 1.00 0.00 C ATOM 95 C GLY A 10 -4.345 5.880 8.880 1.00 0.00 C ATOM 96 O GLY A 10 -4.551 5.897 10.093 1.00 0.00 O ATOM 0 H GLY A 10 -4.813 7.095 5.917 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.664 7.521 8.501 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.999 6.095 7.540 1.00 0.00 H new ATOM 100 N ALA A 11 -3.388 5.148 8.319 1.00 0.00 N ATOM 101 CA ALA A 11 -2.504 4.306 9.115 1.00 0.00 C ATOM 102 C ALA A 11 -1.773 5.125 10.173 1.00 0.00 C ATOM 103 O ALA A 11 -1.794 4.789 11.358 1.00 0.00 O ATOM 104 CB ALA A 11 -1.507 3.590 8.216 1.00 0.00 C ATOM 0 H ALA A 11 -3.205 5.121 7.316 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.114 3.562 9.627 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.853 2.965 8.824 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.044 2.966 7.501 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.909 4.325 7.678 1.00 0.00 H new ATOM 110 N CYS A 12 -1.124 6.201 9.739 1.00 0.00 N ATOM 111 CA CYS A 12 -0.385 7.067 10.648 1.00 0.00 C ATOM 112 C CYS A 12 -0.703 8.535 10.381 1.00 0.00 C ATOM 113 O CYS A 12 -0.962 9.304 11.306 1.00 0.00 O ATOM 114 CB CYS A 12 1.120 6.826 10.505 1.00 0.00 C ATOM 115 SG CYS A 12 1.822 7.423 8.934 1.00 0.00 S ATOM 0 H CYS A 12 -1.096 6.493 8.762 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.690 6.827 11.666 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.636 7.316 11.331 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.316 5.758 10.596 1.00 0.00 H new ATOM 0 HG CYS A 12 3.098 7.176 8.907 1.00 0.00 H new ATOM 120 N GLY A 13 -0.684 8.917 9.107 1.00 0.00 N ATOM 121 CA GLY A 13 -0.972 10.291 8.740 1.00 0.00 C ATOM 122 C GLY A 13 0.268 11.163 8.735 1.00 0.00 C ATOM 123 O GLY A 13 0.478 11.958 9.649 1.00 0.00 O ATOM 0 H GLY A 13 -0.474 8.299 8.323 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.430 10.311 7.751 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.700 10.705 9.437 1.00 0.00 H new ATOM 127 N GLU A 14 1.092 11.011 7.703 1.00 0.00 N ATOM 128 CA GLU A 14 2.319 11.790 7.585 1.00 0.00 C ATOM 129 C GLU A 14 2.147 12.928 6.584 1.00 0.00 C ATOM 130 O GLU A 14 1.054 13.151 6.063 1.00 0.00 O ATOM 131 CB GLU A 14 3.480 10.890 7.156 1.00 0.00 C ATOM 132 CG GLU A 14 4.029 10.027 8.280 1.00 0.00 C ATOM 133 CD GLU A 14 5.152 10.704 9.041 1.00 0.00 C ATOM 134 OE1 GLU A 14 5.886 11.505 8.427 1.00 0.00 O ATOM 135 OE2 GLU A 14 5.297 10.431 10.251 1.00 0.00 O ATOM 0 H GLU A 14 0.932 10.356 6.937 1.00 0.00 H new ATOM 0 HA GLU A 14 2.542 12.219 8.562 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.147 10.245 6.343 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.284 11.511 6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.223 9.782 8.972 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.391 9.086 7.866 1.00 0.00 H new ATOM 142 N SER A 15 3.234 13.646 6.320 1.00 0.00 N ATOM 143 CA SER A 15 3.203 14.765 5.385 1.00 0.00 C ATOM 144 C SER A 15 3.038 14.270 3.951 1.00 0.00 C ATOM 145 O SER A 15 3.400 13.139 3.627 1.00 0.00 O ATOM 146 CB SER A 15 4.483 15.593 5.506 1.00 0.00 C ATOM 147 OG SER A 15 4.511 16.633 4.544 1.00 0.00 O ATOM 0 H SER A 15 4.147 13.473 6.740 1.00 0.00 H new ATOM 0 HA SER A 15 2.348 15.392 5.635 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.552 16.018 6.507 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.351 14.947 5.374 1.00 0.00 H new ATOM 0 HG SER A 15 5.338 17.149 4.644 1.00 0.00 H new ATOM 153 N TYR A 16 2.488 15.126 3.097 1.00 0.00 N ATOM 154 CA TYR A 16 2.272 14.776 1.698 1.00 0.00 C ATOM 155 C TYR A 16 3.575 14.335 1.039 1.00 0.00 C ATOM 156 O TYR A 16 4.572 15.054 1.066 1.00 0.00 O ATOM 157 CB TYR A 16 1.681 15.966 0.939 1.00 0.00 C ATOM 158 CG TYR A 16 1.038 15.586 -0.376 1.00 0.00 C ATOM 159 CD1 TYR A 16 1.781 14.996 -1.390 1.00 0.00 C ATOM 160 CD2 TYR A 16 -0.313 15.818 -0.603 1.00 0.00 C ATOM 161 CE1 TYR A 16 1.197 14.648 -2.593 1.00 0.00 C ATOM 162 CE2 TYR A 16 -0.906 15.472 -1.802 1.00 0.00 C ATOM 163 CZ TYR A 16 -0.146 14.888 -2.794 1.00 0.00 C ATOM 164 OH TYR A 16 -0.731 14.542 -3.991 1.00 0.00 O ATOM 0 H TYR A 16 2.184 16.066 3.349 1.00 0.00 H new ATOM 0 HA TYR A 16 1.569 13.944 1.662 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.938 16.456 1.569 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.470 16.695 0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.833 14.806 -1.236 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.910 16.277 0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.789 14.190 -3.372 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.958 15.658 -1.962 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.682 14.777 -3.970 1.00 0.00 H new ATOM 174 N ALA A 17 3.556 13.145 0.446 1.00 0.00 N ATOM 175 CA ALA A 17 4.734 12.607 -0.223 1.00 0.00 C ATOM 176 C ALA A 17 4.451 12.331 -1.695 1.00 0.00 C ATOM 177 O ALA A 17 3.386 11.827 -2.048 1.00 0.00 O ATOM 178 CB ALA A 17 5.203 11.338 0.474 1.00 0.00 C ATOM 0 H ALA A 17 2.738 12.536 0.416 1.00 0.00 H new ATOM 0 HA ALA A 17 5.526 13.353 -0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.083 10.947 -0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.454 11.564 1.510 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.408 10.593 0.448 1.00 0.00 H new ATOM 184 N ALA A 18 5.412 12.666 -2.551 1.00 0.00 N ATOM 185 CA ALA A 18 5.266 12.453 -3.985 1.00 0.00 C ATOM 186 C ALA A 18 6.199 11.350 -4.474 1.00 0.00 C ATOM 187 O ALA A 18 5.749 10.309 -4.951 1.00 0.00 O ATOM 188 CB ALA A 18 5.532 13.746 -4.741 1.00 0.00 C ATOM 0 H ALA A 18 6.300 13.086 -2.275 1.00 0.00 H new ATOM 0 HA ALA A 18 4.241 12.137 -4.178 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.419 13.572 -5.811 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.821 14.508 -4.421 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.546 14.087 -4.534 1.00 0.00 H new ATOM 194 N ASP A 19 7.501 11.587 -4.353 1.00 0.00 N ATOM 195 CA ASP A 19 8.498 10.614 -4.783 1.00 0.00 C ATOM 196 C ASP A 19 8.505 9.399 -3.860 1.00 0.00 C ATOM 197 O ASP A 19 9.427 9.218 -3.065 1.00 0.00 O ATOM 198 CB ASP A 19 9.887 11.254 -4.814 1.00 0.00 C ATOM 199 CG ASP A 19 10.277 11.856 -3.478 1.00 0.00 C ATOM 200 OD1 ASP A 19 9.410 12.483 -2.835 1.00 0.00 O ATOM 201 OD2 ASP A 19 11.449 11.701 -3.077 1.00 0.00 O ATOM 0 H ASP A 19 7.890 12.444 -3.961 1.00 0.00 H new ATOM 0 HA ASP A 19 8.237 10.283 -5.788 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.624 10.503 -5.100 1.00 0.00 H new ATOM 0 HB3 ASP A 19 9.909 12.030 -5.579 1.00 0.00 H new ATOM 206 N GLU A 20 7.471 8.572 -3.971 1.00 0.00 N ATOM 207 CA GLU A 20 7.358 7.376 -3.144 1.00 0.00 C ATOM 208 C GLU A 20 6.164 6.528 -3.575 1.00 0.00 C ATOM 209 O GLU A 20 5.273 7.002 -4.280 1.00 0.00 O ATOM 210 CB GLU A 20 7.219 7.759 -1.670 1.00 0.00 C ATOM 211 CG GLU A 20 5.866 8.356 -1.320 1.00 0.00 C ATOM 212 CD GLU A 20 5.536 8.230 0.154 1.00 0.00 C ATOM 213 OE1 GLU A 20 6.305 8.761 0.983 1.00 0.00 O ATOM 214 OE2 GLU A 20 4.507 7.600 0.479 1.00 0.00 O ATOM 0 H GLU A 20 6.700 8.708 -4.625 1.00 0.00 H new ATOM 0 HA GLU A 20 8.266 6.788 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.386 6.874 -1.056 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.000 8.475 -1.415 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.854 9.409 -1.602 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.092 7.860 -1.905 1.00 0.00 H new ATOM 221 N PHE A 21 6.155 5.270 -3.146 1.00 0.00 N ATOM 222 CA PHE A 21 5.072 4.354 -3.488 1.00 0.00 C ATOM 223 C PHE A 21 3.897 4.520 -2.530 1.00 0.00 C ATOM 224 O PHE A 21 4.061 4.455 -1.311 1.00 0.00 O ATOM 225 CB PHE A 21 5.571 2.908 -3.456 1.00 0.00 C ATOM 226 CG PHE A 21 4.511 1.917 -3.067 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.294 1.888 -3.729 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.732 1.015 -2.039 1.00 0.00 C ATOM 229 CE1 PHE A 21 2.317 0.978 -3.374 1.00 0.00 C ATOM 230 CE2 PHE A 21 3.759 0.101 -1.680 1.00 0.00 C ATOM 231 CZ PHE A 21 2.549 0.084 -2.347 1.00 0.00 C ATOM 0 H PHE A 21 6.884 4.862 -2.562 1.00 0.00 H new ATOM 0 HA PHE A 21 4.732 4.592 -4.496 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.960 2.644 -4.439 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.402 2.834 -2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.107 2.585 -4.532 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.675 1.026 -1.512 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.373 0.966 -3.899 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.944 -0.599 -0.879 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.786 -0.627 -2.066 1.00 0.00 H new ATOM 241 N TRP A 22 2.712 4.735 -3.089 1.00 0.00 N ATOM 242 CA TRP A 22 1.508 4.911 -2.285 1.00 0.00 C ATOM 243 C TRP A 22 0.519 3.776 -2.529 1.00 0.00 C ATOM 244 O TRP A 22 0.424 3.252 -3.639 1.00 0.00 O ATOM 245 CB TRP A 22 0.849 6.254 -2.602 1.00 0.00 C ATOM 246 CG TRP A 22 1.453 7.403 -1.853 1.00 0.00 C ATOM 247 CD1 TRP A 22 2.662 7.992 -2.091 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.876 8.101 -0.743 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.872 9.013 -1.196 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.790 9.101 -0.359 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.324 7.979 -0.039 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.540 9.971 0.699 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.571 8.843 1.011 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.357 9.829 1.371 1.00 0.00 C ATOM 0 H TRP A 22 2.559 4.792 -4.096 1.00 0.00 H new ATOM 0 HA TRP A 22 1.798 4.896 -1.234 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.928 6.446 -3.672 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.213 6.194 -2.366 1.00 0.00 H new ATOM 0 HD1 TRP A 22 3.352 7.698 -2.869 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.699 9.609 -1.160 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.046 7.223 -0.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 2.255 10.731 0.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.495 8.757 1.563 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.134 10.490 2.195 1.00 0.00 H new ATOM 265 N ILE A 23 -0.214 3.401 -1.486 1.00 0.00 N ATOM 266 CA ILE A 23 -1.196 2.329 -1.590 1.00 0.00 C ATOM 267 C ILE A 23 -2.604 2.845 -1.313 1.00 0.00 C ATOM 268 O ILE A 23 -2.907 3.288 -0.204 1.00 0.00 O ATOM 269 CB ILE A 23 -0.881 1.180 -0.613 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.151 0.388 -0.296 1.00 0.00 C ATOM 271 CG2 ILE A 23 -0.258 1.726 0.663 1.00 0.00 C ATOM 272 CD1 ILE A 23 -2.914 -0.048 -1.527 1.00 0.00 C ATOM 0 H ILE A 23 -0.146 3.823 -0.560 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.144 1.951 -2.611 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.165 0.507 -1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.884 -0.493 0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.803 0.998 0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.041 0.902 1.343 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.667 2.250 0.421 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.953 2.417 1.140 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.802 -0.604 -1.227 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.212 0.830 -2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.278 -0.685 -2.143 1.00 0.00 H new ATOM 284 N CYS A 24 -3.461 2.782 -2.325 1.00 0.00 N ATOM 285 CA CYS A 24 -4.839 3.242 -2.191 1.00 0.00 C ATOM 286 C CYS A 24 -5.803 2.061 -2.135 1.00 0.00 C ATOM 287 O CYS A 24 -5.670 1.100 -2.894 1.00 0.00 O ATOM 288 CB CYS A 24 -5.207 4.162 -3.356 1.00 0.00 C ATOM 289 SG CYS A 24 -6.807 4.984 -3.170 1.00 0.00 S ATOM 0 H CYS A 24 -3.226 2.417 -3.248 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.921 3.799 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.432 4.920 -3.465 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.215 3.579 -4.277 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.972 5.336 -1.930 1.00 0.00 H new ATOM 295 N CYS A 25 -6.773 2.139 -1.230 1.00 0.00 N ATOM 296 CA CYS A 25 -7.759 1.076 -1.073 1.00 0.00 C ATOM 297 C CYS A 25 -9.059 1.429 -1.790 1.00 0.00 C ATOM 298 O CYS A 25 -9.320 2.596 -2.085 1.00 0.00 O ATOM 299 CB CYS A 25 -8.035 0.824 0.411 1.00 0.00 C ATOM 300 SG CYS A 25 -9.562 -0.115 0.734 1.00 0.00 S ATOM 0 H CYS A 25 -6.897 2.927 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.353 0.169 -1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.191 0.283 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.095 1.783 0.926 1.00 0.00 H new ATOM 0 HG CYS A 25 -9.708 -0.279 2.015 1.00 0.00 H new ATOM 305 N ASP A 26 -9.869 0.414 -2.068 1.00 0.00 N ATOM 306 CA ASP A 26 -11.143 0.617 -2.749 1.00 0.00 C ATOM 307 C ASP A 26 -12.274 0.800 -1.743 1.00 0.00 C ATOM 308 O ASP A 26 -13.066 1.739 -1.847 1.00 0.00 O ATOM 309 CB ASP A 26 -11.447 -0.568 -3.668 1.00 0.00 C ATOM 310 CG ASP A 26 -12.508 -0.241 -4.701 1.00 0.00 C ATOM 311 OD1 ASP A 26 -13.681 -0.064 -4.310 1.00 0.00 O ATOM 312 OD2 ASP A 26 -12.166 -0.164 -5.899 1.00 0.00 O ATOM 0 H ASP A 26 -9.667 -0.558 -1.833 1.00 0.00 H new ATOM 0 HA ASP A 26 -11.066 1.523 -3.350 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.532 -0.875 -4.175 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.778 -1.415 -3.067 1.00 0.00 H new ATOM 317 N LEU A 27 -12.346 -0.101 -0.770 1.00 0.00 N ATOM 318 CA LEU A 27 -13.382 -0.040 0.255 1.00 0.00 C ATOM 319 C LEU A 27 -13.406 1.331 0.924 1.00 0.00 C ATOM 320 O LEU A 27 -14.348 2.104 0.746 1.00 0.00 O ATOM 321 CB LEU A 27 -13.154 -1.128 1.305 1.00 0.00 C ATOM 322 CG LEU A 27 -13.595 -2.540 0.916 1.00 0.00 C ATOM 323 CD1 LEU A 27 -12.703 -3.579 1.577 1.00 0.00 C ATOM 324 CD2 LEU A 27 -15.052 -2.766 1.294 1.00 0.00 C ATOM 0 H LEU A 27 -11.699 -0.883 -0.669 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.345 -0.206 -0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.091 -1.155 1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.681 -0.842 2.215 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.500 -2.645 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.032 -4.577 1.289 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.672 -3.430 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.765 -3.475 2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.349 -3.776 1.010 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.172 -2.641 2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.679 -2.043 0.773 1.00 0.00 H new ATOM 336 N CYS A 28 -12.362 1.627 1.691 1.00 0.00 N ATOM 337 CA CYS A 28 -12.261 2.905 2.386 1.00 0.00 C ATOM 338 C CYS A 28 -12.078 4.050 1.394 1.00 0.00 C ATOM 339 O CYS A 28 -12.677 5.115 1.542 1.00 0.00 O ATOM 340 CB CYS A 28 -11.094 2.881 3.375 1.00 0.00 C ATOM 341 SG CYS A 28 -10.889 1.293 4.244 1.00 0.00 S ATOM 0 H CYS A 28 -11.574 0.999 1.847 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.189 3.067 2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -10.173 3.112 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.240 3.670 4.112 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.679 0.853 4.065 1.00 0.00 H new ATOM 346 N GLU A 29 -11.247 3.822 0.382 1.00 0.00 N ATOM 347 CA GLU A 29 -10.984 4.835 -0.634 1.00 0.00 C ATOM 348 C GLU A 29 -10.100 5.947 -0.078 1.00 0.00 C ATOM 349 O GLU A 29 -10.301 7.123 -0.379 1.00 0.00 O ATOM 350 CB GLU A 29 -12.299 5.423 -1.150 1.00 0.00 C ATOM 351 CG GLU A 29 -12.245 5.847 -2.608 1.00 0.00 C ATOM 352 CD GLU A 29 -11.812 7.290 -2.781 1.00 0.00 C ATOM 353 OE1 GLU A 29 -12.661 8.189 -2.602 1.00 0.00 O ATOM 354 OE2 GLU A 29 -10.626 7.520 -3.095 1.00 0.00 O ATOM 0 H GLU A 29 -10.744 2.945 0.244 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.458 4.357 -1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -13.091 4.685 -1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.566 6.285 -0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.554 5.198 -3.146 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -13.228 5.710 -3.059 1.00 0.00 H new ATOM 361 N MET A 30 -9.121 5.565 0.736 1.00 0.00 N ATOM 362 CA MET A 30 -8.205 6.530 1.334 1.00 0.00 C ATOM 363 C MET A 30 -6.802 6.379 0.754 1.00 0.00 C ATOM 364 O MET A 30 -6.546 5.483 -0.050 1.00 0.00 O ATOM 365 CB MET A 30 -8.163 6.352 2.853 1.00 0.00 C ATOM 366 CG MET A 30 -9.189 7.195 3.592 1.00 0.00 C ATOM 367 SD MET A 30 -9.746 6.427 5.125 1.00 0.00 S ATOM 368 CE MET A 30 -9.106 7.582 6.335 1.00 0.00 C ATOM 0 H MET A 30 -8.942 4.595 0.996 1.00 0.00 H new ATOM 0 HA MET A 30 -8.569 7.531 1.103 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.328 5.301 3.092 1.00 0.00 H new ATOM 0 HB3 MET A 30 -7.167 6.608 3.213 1.00 0.00 H new ATOM 0 HG2 MET A 30 -8.758 8.171 3.815 1.00 0.00 H new ATOM 0 HG3 MET A 30 -10.048 7.366 2.943 1.00 0.00 H new ATOM 0 HE1 MET A 30 -9.370 7.243 7.337 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.021 7.639 6.245 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.537 8.568 6.160 1.00 0.00 H new ATOM 378 N TRP A 31 -5.899 7.261 1.166 1.00 0.00 N ATOM 379 CA TRP A 31 -4.522 7.226 0.686 1.00 0.00 C ATOM 380 C TRP A 31 -3.568 6.806 1.800 1.00 0.00 C ATOM 381 O TRP A 31 -3.291 7.579 2.717 1.00 0.00 O ATOM 382 CB TRP A 31 -4.116 8.595 0.139 1.00 0.00 C ATOM 383 CG TRP A 31 -4.834 9.734 0.796 1.00 0.00 C ATOM 384 CD1 TRP A 31 -5.079 9.888 2.131 1.00 0.00 C ATOM 385 CD2 TRP A 31 -5.401 10.878 0.148 1.00 0.00 C ATOM 386 NE1 TRP A 31 -5.764 11.058 2.351 1.00 0.00 N ATOM 387 CE2 TRP A 31 -5.974 11.684 1.151 1.00 0.00 C ATOM 388 CE3 TRP A 31 -5.480 11.300 -1.182 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -6.616 12.886 0.863 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -6.118 12.492 -1.466 1.00 0.00 C ATOM 391 CH2 TRP A 31 -6.678 13.274 -0.447 1.00 0.00 C ATOM 0 H TRP A 31 -6.095 8.009 1.831 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.461 6.490 -0.116 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.042 8.727 0.271 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.311 8.622 -0.933 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -4.778 9.192 2.900 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.067 11.405 3.261 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.050 10.705 -1.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -7.049 13.490 1.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.186 12.827 -2.491 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.169 14.202 -0.701 1.00 0.00 H new ATOM 402 N PHE A 32 -3.068 5.578 1.713 1.00 0.00 N ATOM 403 CA PHE A 32 -2.146 5.056 2.715 1.00 0.00 C ATOM 404 C PHE A 32 -0.725 4.985 2.161 1.00 0.00 C ATOM 405 O PHE A 32 -0.477 5.345 1.010 1.00 0.00 O ATOM 406 CB PHE A 32 -2.594 3.669 3.178 1.00 0.00 C ATOM 407 CG PHE A 32 -4.063 3.583 3.479 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.625 4.355 4.483 1.00 0.00 C ATOM 409 CD2 PHE A 32 -4.883 2.730 2.757 1.00 0.00 C ATOM 410 CE1 PHE A 32 -5.977 4.279 4.761 1.00 0.00 C ATOM 411 CE2 PHE A 32 -6.235 2.650 3.031 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.782 3.424 4.035 1.00 0.00 C ATOM 0 H PHE A 32 -3.286 4.926 0.959 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.152 5.735 3.567 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.346 2.940 2.407 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.032 3.393 4.070 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.999 5.024 5.055 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.460 2.121 1.971 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.403 4.888 5.545 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.863 1.982 2.460 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.838 3.361 4.252 1.00 0.00 H new ATOM 422 N HIS A 33 0.204 4.519 2.990 1.00 0.00 N ATOM 423 CA HIS A 33 1.600 4.400 2.584 1.00 0.00 C ATOM 424 C HIS A 33 2.004 2.935 2.449 1.00 0.00 C ATOM 425 O HIS A 33 1.490 2.071 3.159 1.00 0.00 O ATOM 426 CB HIS A 33 2.508 5.101 3.595 1.00 0.00 C ATOM 427 CG HIS A 33 2.088 6.504 3.906 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.157 7.048 5.171 1.00 0.00 N ATOM 429 CD2 HIS A 33 1.591 7.477 3.107 1.00 0.00 C ATOM 430 CE1 HIS A 33 1.721 8.294 5.137 1.00 0.00 C ATOM 431 NE2 HIS A 33 1.372 8.580 3.896 1.00 0.00 N ATOM 0 H HIS A 33 0.015 4.218 3.946 1.00 0.00 H new ATOM 0 HA HIS A 33 1.712 4.880 1.612 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.524 4.522 4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.527 5.113 3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.402 7.400 2.046 1.00 0.00 H new ATOM 0 HE1 HIS A 33 1.660 8.965 5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 33 1.000 9.474 3.575 1.00 0.00 H new ATOM 439 N GLY A 34 2.927 2.663 1.532 1.00 0.00 N ATOM 440 CA GLY A 34 3.383 1.301 1.320 1.00 0.00 C ATOM 441 C GLY A 34 3.968 0.684 2.575 1.00 0.00 C ATOM 442 O GLY A 34 3.740 -0.491 2.863 1.00 0.00 O ATOM 0 H GLY A 34 3.367 3.361 0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.548 0.691 0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.134 1.291 0.530 1.00 0.00 H new ATOM 446 N LYS A 35 4.728 1.477 3.323 1.00 0.00 N ATOM 447 CA LYS A 35 5.349 1.003 4.555 1.00 0.00 C ATOM 448 C LYS A 35 4.293 0.674 5.605 1.00 0.00 C ATOM 449 O LYS A 35 4.339 -0.381 6.238 1.00 0.00 O ATOM 450 CB LYS A 35 6.316 2.055 5.100 1.00 0.00 C ATOM 451 CG LYS A 35 5.669 3.407 5.346 1.00 0.00 C ATOM 452 CD LYS A 35 6.700 4.460 5.716 1.00 0.00 C ATOM 453 CE LYS A 35 6.052 5.669 6.372 1.00 0.00 C ATOM 454 NZ LYS A 35 5.516 6.626 5.365 1.00 0.00 N ATOM 0 H LYS A 35 4.929 2.451 3.098 1.00 0.00 H new ATOM 0 HA LYS A 35 5.904 0.093 4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.746 1.692 6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.140 2.178 4.397 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.131 3.722 4.452 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.934 3.319 6.146 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.436 4.028 6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.237 4.775 4.821 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.244 5.338 7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.783 6.176 7.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.880 7.580 5.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.816 6.333 4.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.477 6.635 5.413 1.00 0.00 H new ATOM 468 N CYS A 36 3.341 1.584 5.785 1.00 0.00 N ATOM 469 CA CYS A 36 2.272 1.391 6.758 1.00 0.00 C ATOM 470 C CYS A 36 1.445 0.154 6.420 1.00 0.00 C ATOM 471 O CYS A 36 1.136 -0.657 7.292 1.00 0.00 O ATOM 472 CB CYS A 36 1.369 2.625 6.805 1.00 0.00 C ATOM 473 SG CYS A 36 2.096 4.046 7.683 1.00 0.00 S ATOM 0 H CYS A 36 3.288 2.463 5.270 1.00 0.00 H new ATOM 0 HA CYS A 36 2.728 1.245 7.737 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.130 2.926 5.785 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.429 2.356 7.287 1.00 0.00 H new ATOM 0 HG CYS A 36 1.359 5.099 7.488 1.00 0.00 H new ATOM 478 N VAL A 37 1.090 0.017 5.146 1.00 0.00 N ATOM 479 CA VAL A 37 0.300 -1.121 4.691 1.00 0.00 C ATOM 480 C VAL A 37 1.135 -2.396 4.671 1.00 0.00 C ATOM 481 O VAL A 37 0.631 -3.477 4.363 1.00 0.00 O ATOM 482 CB VAL A 37 -0.279 -0.877 3.285 1.00 0.00 C ATOM 483 CG1 VAL A 37 0.780 -1.124 2.221 1.00 0.00 C ATOM 484 CG2 VAL A 37 -1.497 -1.756 3.050 1.00 0.00 C ATOM 0 H VAL A 37 1.337 0.680 4.411 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.521 -1.239 5.398 1.00 0.00 H new ATOM 0 HB VAL A 37 -0.593 0.165 3.217 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.353 -0.947 1.234 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.620 -0.447 2.380 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.127 -2.155 2.286 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.893 -1.570 2.052 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.212 -2.804 3.138 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.261 -1.525 3.792 1.00 0.00 H new ATOM 494 N LYS A 38 2.415 -2.264 5.000 1.00 0.00 N ATOM 495 CA LYS A 38 3.322 -3.405 5.022 1.00 0.00 C ATOM 496 C LYS A 38 3.407 -4.060 3.646 1.00 0.00 C ATOM 497 O LYS A 38 3.320 -5.282 3.524 1.00 0.00 O ATOM 498 CB LYS A 38 2.860 -4.431 6.059 1.00 0.00 C ATOM 499 CG LYS A 38 3.183 -4.038 7.490 1.00 0.00 C ATOM 500 CD LYS A 38 4.561 -4.527 7.904 1.00 0.00 C ATOM 501 CE LYS A 38 4.586 -6.036 8.087 1.00 0.00 C ATOM 502 NZ LYS A 38 5.821 -6.490 8.784 1.00 0.00 N ATOM 0 H LYS A 38 2.848 -1.377 5.255 1.00 0.00 H new ATOM 0 HA LYS A 38 4.313 -3.043 5.295 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.783 -4.571 5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.327 -5.391 5.841 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.135 -2.954 7.590 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.431 -4.454 8.161 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.292 -4.239 7.149 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.856 -4.042 8.834 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.711 -6.347 8.658 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.520 -6.521 7.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.800 -7.524 8.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.655 -6.216 8.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.872 -6.047 9.724 1.00 0.00 H new ATOM 516 N ILE A 39 3.577 -3.239 2.615 1.00 0.00 N ATOM 517 CA ILE A 39 3.675 -3.739 1.250 1.00 0.00 C ATOM 518 C ILE A 39 4.921 -3.200 0.555 1.00 0.00 C ATOM 519 O ILE A 39 5.157 -1.992 0.526 1.00 0.00 O ATOM 520 CB ILE A 39 2.434 -3.359 0.420 1.00 0.00 C ATOM 521 CG1 ILE A 39 1.225 -4.184 0.864 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.706 -3.563 -1.063 1.00 0.00 C ATOM 523 CD1 ILE A 39 -0.059 -3.799 0.164 1.00 0.00 C ATOM 0 H ILE A 39 3.650 -2.225 2.699 1.00 0.00 H new ATOM 0 HA ILE A 39 3.739 -4.825 1.316 1.00 0.00 H new ATOM 0 HB ILE A 39 2.212 -2.305 0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.428 -5.239 0.679 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.092 -4.068 1.940 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.820 -3.290 -1.636 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.543 -2.936 -1.369 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.950 -4.609 -1.248 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.874 -4.425 0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.286 -2.753 0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.056 -3.941 -0.911 1.00 0.00 H new ATOM 535 N THR A 40 5.718 -4.105 -0.005 1.00 0.00 N ATOM 536 CA THR A 40 6.940 -3.722 -0.701 1.00 0.00 C ATOM 537 C THR A 40 6.627 -2.941 -1.972 1.00 0.00 C ATOM 538 O THR A 40 5.577 -3.111 -2.591 1.00 0.00 O ATOM 539 CB THR A 40 7.790 -4.954 -1.064 1.00 0.00 C ATOM 540 OG1 THR A 40 7.011 -5.876 -1.836 1.00 0.00 O ATOM 541 CG2 THR A 40 8.307 -5.644 0.189 1.00 0.00 C ATOM 0 H THR A 40 5.539 -5.109 0.010 1.00 0.00 H new ATOM 0 HA THR A 40 7.507 -3.088 -0.019 1.00 0.00 H new ATOM 0 HB THR A 40 8.644 -4.618 -1.652 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.559 -6.656 -2.064 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.904 -6.511 -0.093 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.923 -4.949 0.759 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.464 -5.967 0.800 1.00 0.00 H new ATOM 549 N PRO A 41 7.560 -2.064 -2.373 1.00 0.00 N ATOM 550 CA PRO A 41 7.406 -1.240 -3.575 1.00 0.00 C ATOM 551 C PRO A 41 7.489 -2.063 -4.856 1.00 0.00 C ATOM 552 O PRO A 41 7.124 -1.592 -5.933 1.00 0.00 O ATOM 553 CB PRO A 41 8.582 -0.264 -3.490 1.00 0.00 C ATOM 554 CG PRO A 41 9.604 -0.973 -2.669 1.00 0.00 C ATOM 555 CD PRO A 41 8.835 -1.809 -1.683 1.00 0.00 C ATOM 0 HA PRO A 41 6.432 -0.752 -3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.968 -0.022 -4.480 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.284 0.676 -3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.243 -1.596 -3.294 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.254 -0.264 -2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.358 -2.736 -1.449 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.684 -1.282 -0.741 1.00 0.00 H new ATOM 563 N ALA A 42 7.971 -3.295 -4.732 1.00 0.00 N ATOM 564 CA ALA A 42 8.100 -4.184 -5.880 1.00 0.00 C ATOM 565 C ALA A 42 6.853 -5.046 -6.050 1.00 0.00 C ATOM 566 O ALA A 42 6.442 -5.345 -7.171 1.00 0.00 O ATOM 567 CB ALA A 42 9.334 -5.062 -5.732 1.00 0.00 C ATOM 0 H ALA A 42 8.279 -3.700 -3.848 1.00 0.00 H new ATOM 0 HA ALA A 42 8.210 -3.569 -6.773 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.418 -5.721 -6.596 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.222 -4.433 -5.667 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.247 -5.662 -4.826 1.00 0.00 H new ATOM 573 N ARG A 43 6.256 -5.442 -4.930 1.00 0.00 N ATOM 574 CA ARG A 43 5.057 -6.270 -4.955 1.00 0.00 C ATOM 575 C ARG A 43 3.823 -5.431 -5.273 1.00 0.00 C ATOM 576 O ARG A 43 2.913 -5.886 -5.965 1.00 0.00 O ATOM 577 CB ARG A 43 4.873 -6.980 -3.612 1.00 0.00 C ATOM 578 CG ARG A 43 3.588 -7.786 -3.520 1.00 0.00 C ATOM 579 CD ARG A 43 3.222 -8.087 -2.075 1.00 0.00 C ATOM 580 NE ARG A 43 2.472 -9.334 -1.949 1.00 0.00 N ATOM 581 CZ ARG A 43 3.025 -10.538 -2.056 1.00 0.00 C ATOM 582 NH1 ARG A 43 4.325 -10.656 -2.288 1.00 0.00 N ATOM 583 NH2 ARG A 43 2.276 -11.626 -1.929 1.00 0.00 N ATOM 0 H ARG A 43 6.584 -5.202 -3.994 1.00 0.00 H new ATOM 0 HA ARG A 43 5.178 -7.017 -5.739 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.721 -7.644 -3.442 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.884 -6.238 -2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.776 -7.235 -3.995 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.703 -8.720 -4.070 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.131 -8.148 -1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.630 -7.265 -1.672 1.00 0.00 H new ATOM 0 HE ARG A 43 1.470 -9.278 -1.769 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.904 -9.822 -2.385 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.747 -11.581 -2.370 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.276 -11.538 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.700 -12.550 -2.011 1.00 0.00 H new ATOM 597 N ALA A 44 3.800 -4.205 -4.761 1.00 0.00 N ATOM 598 CA ALA A 44 2.679 -3.302 -4.992 1.00 0.00 C ATOM 599 C ALA A 44 2.484 -3.037 -6.481 1.00 0.00 C ATOM 600 O ALA A 44 1.355 -2.932 -6.959 1.00 0.00 O ATOM 601 CB ALA A 44 2.893 -1.994 -4.244 1.00 0.00 C ATOM 0 H ALA A 44 4.545 -3.814 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 44 1.775 -3.780 -4.615 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.049 -1.329 -4.425 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.974 -2.195 -3.176 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.810 -1.520 -4.595 1.00 0.00 H new ATOM 607 N GLU A 45 3.592 -2.930 -7.208 1.00 0.00 N ATOM 608 CA GLU A 45 3.541 -2.675 -8.643 1.00 0.00 C ATOM 609 C GLU A 45 2.529 -3.593 -9.323 1.00 0.00 C ATOM 610 O GLU A 45 1.841 -3.190 -10.261 1.00 0.00 O ATOM 611 CB GLU A 45 4.924 -2.871 -9.267 1.00 0.00 C ATOM 612 CG GLU A 45 5.829 -1.658 -9.135 1.00 0.00 C ATOM 613 CD GLU A 45 5.321 -0.463 -9.919 1.00 0.00 C ATOM 614 OE1 GLU A 45 4.699 -0.673 -10.982 1.00 0.00 O ATOM 615 OE2 GLU A 45 5.545 0.680 -9.471 1.00 0.00 O ATOM 0 H GLU A 45 4.534 -3.016 -6.827 1.00 0.00 H new ATOM 0 HA GLU A 45 3.226 -1.642 -8.792 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.407 -3.727 -8.797 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.806 -3.112 -10.323 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.916 -1.387 -8.083 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.830 -1.916 -9.481 1.00 0.00 H new ATOM 622 N HIS A 46 2.445 -4.830 -8.843 1.00 0.00 N ATOM 623 CA HIS A 46 1.518 -5.806 -9.404 1.00 0.00 C ATOM 624 C HIS A 46 0.114 -5.608 -8.841 1.00 0.00 C ATOM 625 O HIS A 46 -0.878 -5.749 -9.557 1.00 0.00 O ATOM 626 CB HIS A 46 2.001 -7.227 -9.111 1.00 0.00 C ATOM 627 CG HIS A 46 3.353 -7.529 -9.681 1.00 0.00 C ATOM 628 ND1 HIS A 46 3.700 -8.767 -10.180 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.446 -6.745 -9.831 1.00 0.00 C ATOM 630 CE1 HIS A 46 4.948 -8.731 -10.611 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.424 -7.516 -10.411 1.00 0.00 N ATOM 0 H HIS A 46 3.007 -5.180 -8.067 1.00 0.00 H new ATOM 0 HA HIS A 46 1.482 -5.657 -10.483 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.029 -7.377 -8.032 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.279 -7.938 -9.513 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.533 -5.707 -9.547 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.488 -9.556 -11.052 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.365 -7.201 -10.648 1.00 0.00 H new ATOM 640 N ILE A 47 0.038 -5.280 -7.555 1.00 0.00 N ATOM 641 CA ILE A 47 -1.244 -5.063 -6.897 1.00 0.00 C ATOM 642 C ILE A 47 -1.911 -3.787 -7.401 1.00 0.00 C ATOM 643 O ILE A 47 -1.267 -2.746 -7.531 1.00 0.00 O ATOM 644 CB ILE A 47 -1.085 -4.975 -5.368 1.00 0.00 C ATOM 645 CG1 ILE A 47 -0.541 -6.294 -4.814 1.00 0.00 C ATOM 646 CG2 ILE A 47 -2.415 -4.629 -4.715 1.00 0.00 C ATOM 647 CD1 ILE A 47 -0.068 -6.198 -3.380 1.00 0.00 C ATOM 0 H ILE A 47 0.849 -5.159 -6.949 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.872 -5.920 -7.140 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.373 -4.183 -5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.318 -7.055 -4.881 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.287 -6.628 -5.440 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.285 -4.571 -3.634 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.766 -3.668 -5.091 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.148 -5.400 -4.951 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.304 -7.169 -3.054 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.732 -5.461 -3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.899 -5.895 -2.742 1.00 0.00 H new ATOM 659 N LYS A 48 -3.207 -3.875 -7.682 1.00 0.00 N ATOM 660 CA LYS A 48 -3.964 -2.728 -8.169 1.00 0.00 C ATOM 661 C LYS A 48 -5.002 -2.286 -7.143 1.00 0.00 C ATOM 662 O LYS A 48 -5.142 -1.095 -6.863 1.00 0.00 O ATOM 663 CB LYS A 48 -4.653 -3.070 -9.492 1.00 0.00 C ATOM 664 CG LYS A 48 -5.645 -4.214 -9.383 1.00 0.00 C ATOM 665 CD LYS A 48 -5.927 -4.840 -10.739 1.00 0.00 C ATOM 666 CE LYS A 48 -4.802 -5.770 -11.167 1.00 0.00 C ATOM 667 NZ LYS A 48 -5.173 -6.573 -12.365 1.00 0.00 N ATOM 0 H LYS A 48 -3.755 -4.729 -7.581 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.266 -1.906 -8.331 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.171 -2.185 -9.862 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.894 -3.327 -10.231 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.253 -4.973 -8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.576 -3.849 -8.949 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.864 -5.395 -10.697 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.055 -4.055 -11.484 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.909 -5.184 -11.385 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.551 -6.440 -10.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.381 -7.194 -12.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.010 -7.151 -12.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.388 -5.935 -13.158 1.00 0.00 H new ATOM 681 N GLN A 49 -5.724 -3.251 -6.584 1.00 0.00 N ATOM 682 CA GLN A 49 -6.748 -2.960 -5.588 1.00 0.00 C ATOM 683 C GLN A 49 -6.547 -3.808 -4.336 1.00 0.00 C ATOM 684 O GLN A 49 -7.132 -4.882 -4.201 1.00 0.00 O ATOM 685 CB GLN A 49 -8.141 -3.211 -6.169 1.00 0.00 C ATOM 686 CG GLN A 49 -8.302 -4.589 -6.791 1.00 0.00 C ATOM 687 CD GLN A 49 -9.583 -4.723 -7.589 1.00 0.00 C ATOM 688 OE1 GLN A 49 -10.418 -3.817 -7.603 1.00 0.00 O ATOM 689 NE2 GLN A 49 -9.747 -5.857 -8.261 1.00 0.00 N ATOM 0 H GLN A 49 -5.619 -4.241 -6.804 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.661 -1.909 -5.311 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -8.882 -3.089 -5.379 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.352 -2.454 -6.924 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.451 -4.792 -7.441 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.288 -5.343 -6.004 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.030 -6.581 -8.222 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.590 -6.003 -8.816 1.00 0.00 H new ATOM 698 N TYR A 50 -5.715 -3.317 -3.424 1.00 0.00 N ATOM 699 CA TYR A 50 -5.434 -4.031 -2.184 1.00 0.00 C ATOM 700 C TYR A 50 -6.398 -3.606 -1.080 1.00 0.00 C ATOM 701 O TYR A 50 -6.851 -2.462 -1.041 1.00 0.00 O ATOM 702 CB TYR A 50 -3.992 -3.779 -1.742 1.00 0.00 C ATOM 703 CG TYR A 50 -3.678 -4.317 -0.364 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.299 -5.642 -0.184 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.762 -3.502 0.758 1.00 0.00 C ATOM 706 CE1 TYR A 50 -3.012 -6.139 1.073 1.00 0.00 C ATOM 707 CE2 TYR A 50 -3.476 -3.989 2.018 1.00 0.00 C ATOM 708 CZ TYR A 50 -3.101 -5.308 2.171 1.00 0.00 C ATOM 709 OH TYR A 50 -2.817 -5.798 3.425 1.00 0.00 O ATOM 0 H TYR A 50 -5.224 -2.428 -3.520 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.569 -5.097 -2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.315 -4.235 -2.464 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.798 -2.706 -1.757 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.228 -6.295 -1.042 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.056 -2.469 0.643 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.720 -7.172 1.195 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.545 -3.341 2.879 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.926 -5.084 4.088 1.00 0.00 H new ATOM 719 N LYS A 51 -6.708 -4.537 -0.184 1.00 0.00 N ATOM 720 CA LYS A 51 -7.616 -4.261 0.923 1.00 0.00 C ATOM 721 C LYS A 51 -6.846 -3.797 2.156 1.00 0.00 C ATOM 722 O LYS A 51 -6.366 -4.613 2.944 1.00 0.00 O ATOM 723 CB LYS A 51 -8.435 -5.509 1.260 1.00 0.00 C ATOM 724 CG LYS A 51 -9.505 -5.268 2.311 1.00 0.00 C ATOM 725 CD LYS A 51 -10.207 -6.559 2.698 1.00 0.00 C ATOM 726 CE LYS A 51 -11.208 -6.989 1.636 1.00 0.00 C ATOM 727 NZ LYS A 51 -11.777 -8.335 1.921 1.00 0.00 N ATOM 0 H LYS A 51 -6.344 -5.490 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.291 -3.462 0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.908 -5.880 0.351 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.762 -6.291 1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.053 -4.819 3.196 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.236 -4.555 1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.468 -7.347 2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.720 -6.424 3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -12.015 -6.258 1.581 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.721 -7.000 0.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.454 -8.591 1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.010 -9.037 1.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.264 -8.318 2.840 1.00 0.00 H new ATOM 741 N CYS A 52 -6.734 -2.483 2.318 1.00 0.00 N ATOM 742 CA CYS A 52 -6.023 -1.910 3.455 1.00 0.00 C ATOM 743 C CYS A 52 -6.337 -2.679 4.735 1.00 0.00 C ATOM 744 O CYS A 52 -7.399 -3.286 4.881 1.00 0.00 O ATOM 745 CB CYS A 52 -6.398 -0.437 3.627 1.00 0.00 C ATOM 746 SG CYS A 52 -8.014 -0.168 4.423 1.00 0.00 S ATOM 0 H CYS A 52 -7.127 -1.794 1.676 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.953 -1.985 3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.627 0.056 4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.403 0.042 2.648 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.902 -0.944 3.876 1.00 0.00 H new ATOM 751 N PRO A 53 -5.392 -2.653 5.687 1.00 0.00 N ATOM 752 CA PRO A 53 -5.545 -3.342 6.972 1.00 0.00 C ATOM 753 C PRO A 53 -6.596 -2.685 7.860 1.00 0.00 C ATOM 754 O PRO A 53 -6.923 -3.194 8.932 1.00 0.00 O ATOM 755 CB PRO A 53 -4.157 -3.220 7.606 1.00 0.00 C ATOM 756 CG PRO A 53 -3.561 -2.005 6.983 1.00 0.00 C ATOM 757 CD PRO A 53 -4.103 -1.950 5.582 1.00 0.00 C ATOM 0 HA PRO A 53 -5.883 -4.371 6.846 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.224 -3.117 8.689 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.552 -4.104 7.407 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.830 -1.108 7.541 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.473 -2.063 6.978 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.232 -0.923 5.241 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.435 -2.439 4.873 1.00 0.00 H new ATOM 765 N SER A 54 -7.121 -1.551 7.408 1.00 0.00 N ATOM 766 CA SER A 54 -8.133 -0.822 8.164 1.00 0.00 C ATOM 767 C SER A 54 -9.498 -1.492 8.031 1.00 0.00 C ATOM 768 O SER A 54 -10.209 -1.681 9.018 1.00 0.00 O ATOM 769 CB SER A 54 -8.215 0.628 7.682 1.00 0.00 C ATOM 770 OG SER A 54 -8.732 1.473 8.695 1.00 0.00 O ATOM 0 H SER A 54 -6.862 -1.117 6.522 1.00 0.00 H new ATOM 0 HA SER A 54 -7.843 -0.832 9.215 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.224 0.973 7.387 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.849 0.685 6.797 1.00 0.00 H new ATOM 0 HG SER A 54 -8.773 2.394 8.363 1.00 0.00 H new ATOM 776 N CYS A 55 -9.857 -1.848 6.802 1.00 0.00 N ATOM 777 CA CYS A 55 -11.135 -2.496 6.536 1.00 0.00 C ATOM 778 C CYS A 55 -11.031 -4.006 6.730 1.00 0.00 C ATOM 779 O CYS A 55 -11.835 -4.609 7.441 1.00 0.00 O ATOM 780 CB CYS A 55 -11.603 -2.185 5.113 1.00 0.00 C ATOM 781 SG CYS A 55 -10.354 -2.523 3.830 1.00 0.00 S ATOM 0 H CYS A 55 -9.280 -1.698 5.974 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.865 -2.106 7.245 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -12.496 -2.772 4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.891 -1.135 5.058 1.00 0.00 H new ATOM 0 HG CYS A 55 -9.188 -2.667 4.387 1.00 0.00 H new ATOM 786 N SER A 56 -10.033 -4.611 6.094 1.00 0.00 N ATOM 787 CA SER A 56 -9.824 -6.051 6.193 1.00 0.00 C ATOM 788 C SER A 56 -9.942 -6.518 7.641 1.00 0.00 C ATOM 789 O SER A 56 -10.300 -7.665 7.907 1.00 0.00 O ATOM 790 CB SER A 56 -8.451 -6.428 5.634 1.00 0.00 C ATOM 791 OG SER A 56 -7.412 -5.979 6.486 1.00 0.00 O ATOM 0 H SER A 56 -9.356 -4.126 5.505 1.00 0.00 H new ATOM 0 HA SER A 56 -10.596 -6.547 5.605 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.387 -7.510 5.517 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.326 -5.992 4.643 1.00 0.00 H new ATOM 0 HG SER A 56 -6.560 -6.367 6.196 1.00 0.00 H new ATOM 797 N ASN A 57 -9.637 -5.621 8.573 1.00 0.00 N ATOM 798 CA ASN A 57 -9.708 -5.940 9.994 1.00 0.00 C ATOM 799 C ASN A 57 -11.158 -6.050 10.455 1.00 0.00 C ATOM 800 O ASN A 57 -11.642 -7.138 10.769 1.00 0.00 O ATOM 801 CB ASN A 57 -8.979 -4.874 10.814 1.00 0.00 C ATOM 802 CG ASN A 57 -8.539 -5.390 12.171 1.00 0.00 C ATOM 803 OD1 ASN A 57 -8.846 -4.793 13.203 1.00 0.00 O ATOM 804 ND2 ASN A 57 -7.816 -6.503 12.175 1.00 0.00 N ATOM 0 H ASN A 57 -9.338 -4.667 8.370 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.222 -6.903 10.150 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.107 -4.527 10.260 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.634 -4.013 10.950 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.491 -6.897 13.058 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.585 -6.964 11.295 1.00 0.00 H new