USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 270 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 27 THR OG1 : rot 124:sc= 0.896 USER MOD Set 1.2: A 30 TYR OH : rot -67:sc= 0.599 USER MOD Single : A 1 GLN :FLIP amide:sc= 1.16 F(o=-0.24,f=1.2) USER MOD Single : A 1 GLN N :NH3+ -175:sc= 0 (180deg=-0.0181) USER MOD Single : A 2 ASN : amide:sc= -2.86! C(o=-2.9!,f=-4.7!) USER MOD Single : A 6 GLN : amide:sc= -0.231 X(o=-0.23,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.61 K(o=-1.6,f=-2.4) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0783 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 62:sc= 0.0757 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.446 F(o=-6.3!,f=-0.45) USER MOD Single : A 39 SER OG : rot 50:sc= -0.236 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.785 -0.475 10.220 1.00 0.00 N ATOM 2 CA GLN A 1 -4.380 -0.181 8.889 1.00 0.00 C ATOM 3 C GLN A 1 -4.832 1.272 8.806 1.00 0.00 C ATOM 4 O GLN A 1 -5.486 1.780 9.722 1.00 0.00 O ATOM 5 CB GLN A 1 -5.569 -1.109 8.617 1.00 0.00 C ATOM 6 CG GLN A 1 -5.170 -2.543 8.306 1.00 0.00 C ATOM 7 CD GLN A 1 -6.366 -3.462 8.156 1.00 0.00 C ATOM 8 OE1 GLN A 1 -6.791 -4.064 9.260 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -6.902 -3.629 7.060 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -3.408 -1.444 10.225 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.015 0.197 10.412 1.00 0.00 H new ATOM 0 H3 GLN A 1 -4.516 -0.384 10.955 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.614 -0.352 8.133 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.227 -1.105 9.486 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.144 -0.712 7.780 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.585 -2.562 7.387 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.526 -2.918 9.102 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.542 -3.146 6.237 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.706 -4.251 6.975 1.00 0.00 H new ATOM 20 N ASN A 2 -4.476 1.930 7.698 1.00 0.00 N ATOM 21 CA ASN A 2 -4.837 3.333 7.473 1.00 0.00 C ATOM 22 C ASN A 2 -5.509 3.534 6.124 1.00 0.00 C ATOM 23 O ASN A 2 -6.386 4.391 5.983 1.00 0.00 O ATOM 24 CB ASN A 2 -3.599 4.237 7.553 1.00 0.00 C ATOM 25 CG ASN A 2 -3.120 4.442 8.977 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.324 3.660 9.496 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.606 5.498 9.618 1.00 0.00 N ATOM 0 H ASN A 2 -3.936 1.511 6.941 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.541 3.605 8.259 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.795 3.799 6.962 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.831 5.205 7.108 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.321 5.687 10.579 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.264 6.121 9.149 1.00 0.00 H new ATOM 34 N CYS A 3 -5.093 2.735 5.132 1.00 0.00 N ATOM 35 CA CYS A 3 -5.611 2.846 3.764 1.00 0.00 C ATOM 36 C CYS A 3 -5.405 1.556 2.961 1.00 0.00 C ATOM 37 O CYS A 3 -4.662 0.660 3.378 1.00 0.00 O ATOM 38 CB CYS A 3 -4.906 4.036 3.084 1.00 0.00 C ATOM 39 SG CYS A 3 -4.637 3.892 1.285 1.00 0.00 S ATOM 0 H CYS A 3 -4.395 2.001 5.254 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.688 3.011 3.801 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.493 4.935 3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.938 4.181 3.565 1.00 0.00 H new ATOM 44 N GLY A 4 -6.079 1.487 1.801 1.00 0.00 N ATOM 45 CA GLY A 4 -5.973 0.344 0.911 1.00 0.00 C ATOM 46 C GLY A 4 -7.258 0.083 0.148 1.00 0.00 C ATOM 47 O GLY A 4 -7.657 0.893 -0.693 1.00 0.00 O ATOM 0 H GLY A 4 -6.704 2.220 1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.161 0.512 0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.712 -0.541 1.491 1.00 0.00 H new ATOM 51 N ARG A 5 -7.896 -1.053 0.439 1.00 0.00 N ATOM 52 CA ARG A 5 -9.146 -1.446 -0.208 1.00 0.00 C ATOM 53 C ARG A 5 -10.205 -1.847 0.835 1.00 0.00 C ATOM 54 O ARG A 5 -11.404 -1.852 0.541 1.00 0.00 O ATOM 55 CB ARG A 5 -8.869 -2.609 -1.175 1.00 0.00 C ATOM 56 CG ARG A 5 -10.086 -3.074 -1.952 1.00 0.00 C ATOM 57 CD ARG A 5 -9.707 -4.016 -3.083 1.00 0.00 C ATOM 58 NE ARG A 5 -10.881 -4.471 -3.837 1.00 0.00 N ATOM 59 CZ ARG A 5 -10.836 -5.284 -4.903 1.00 0.00 C ATOM 60 NH1 ARG A 5 -9.679 -5.750 -5.366 1.00 0.00 N ATOM 61 NH2 ARG A 5 -11.964 -5.631 -5.508 1.00 0.00 N ATOM 0 H ARG A 5 -7.560 -1.724 1.129 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.541 -0.597 -0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.096 -2.304 -1.880 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.470 -3.451 -0.609 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.778 -3.577 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.610 -2.209 -2.359 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.016 -3.512 -3.758 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.181 -4.879 -2.675 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.797 -4.146 -3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.805 -5.490 -4.909 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.666 -6.367 -6.178 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.857 -5.280 -5.162 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.938 -6.249 -6.319 1.00 0.00 H new ATOM 75 N GLN A 6 -9.741 -2.176 2.040 1.00 0.00 N ATOM 76 CA GLN A 6 -10.615 -2.604 3.145 1.00 0.00 C ATOM 77 C GLN A 6 -11.136 -1.422 3.967 1.00 0.00 C ATOM 78 O GLN A 6 -12.218 -1.501 4.557 1.00 0.00 O ATOM 79 CB GLN A 6 -9.874 -3.581 4.065 1.00 0.00 C ATOM 80 CG GLN A 6 -9.652 -4.957 3.455 1.00 0.00 C ATOM 81 CD GLN A 6 -8.929 -5.902 4.394 1.00 0.00 C ATOM 82 OE1 GLN A 6 -9.554 -6.619 5.176 1.00 0.00 O ATOM 83 NE2 GLN A 6 -7.603 -5.907 4.322 1.00 0.00 N ATOM 0 H GLN A 6 -8.751 -2.155 2.283 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.474 -3.100 2.694 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.908 -3.152 4.331 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.439 -3.692 4.991 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.615 -5.389 3.182 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.076 -4.854 2.535 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.126 -5.296 3.659 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.062 -6.522 4.930 1.00 0.00 H new ATOM 92 N ALA A 7 -10.359 -0.338 3.998 1.00 0.00 N ATOM 93 CA ALA A 7 -10.720 0.873 4.745 1.00 0.00 C ATOM 94 C ALA A 7 -11.589 1.822 3.903 1.00 0.00 C ATOM 95 O ALA A 7 -11.818 2.978 4.285 1.00 0.00 O ATOM 96 CB ALA A 7 -9.453 1.582 5.214 1.00 0.00 C ATOM 0 H ALA A 7 -9.466 -0.272 3.510 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.311 0.576 5.611 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.723 2.481 5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.881 0.916 5.860 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.849 1.857 4.350 1.00 0.00 H new ATOM 102 N GLY A 8 -12.089 1.313 2.768 1.00 0.00 N ATOM 103 CA GLY A 8 -12.911 2.111 1.866 1.00 0.00 C ATOM 104 C GLY A 8 -12.076 2.836 0.823 1.00 0.00 C ATOM 105 O GLY A 8 -12.521 3.828 0.240 1.00 0.00 O ATOM 0 H GLY A 8 -11.935 0.353 2.459 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.633 1.465 1.367 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.481 2.839 2.444 1.00 0.00 H new ATOM 109 N ASN A 9 -10.848 2.321 0.596 1.00 0.00 N ATOM 110 CA ASN A 9 -9.876 2.882 -0.366 1.00 0.00 C ATOM 111 C ASN A 9 -9.567 4.361 -0.067 1.00 0.00 C ATOM 112 O ASN A 9 -10.064 5.274 -0.739 1.00 0.00 O ATOM 113 CB ASN A 9 -10.348 2.698 -1.825 1.00 0.00 C ATOM 114 CG ASN A 9 -10.357 1.244 -2.256 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.363 0.731 -2.771 1.00 0.00 O ATOM 116 ND2 ASN A 9 -11.483 0.572 -2.047 1.00 0.00 N ATOM 0 H ASN A 9 -10.500 1.494 1.082 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.949 2.321 -0.245 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.351 3.111 -1.933 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.696 3.266 -2.488 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.549 -0.410 -2.316 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -12.282 1.037 -1.617 1.00 0.00 H new ATOM 123 N ARG A 10 -8.755 4.575 0.973 1.00 0.00 N ATOM 124 CA ARG A 10 -8.354 5.919 1.398 1.00 0.00 C ATOM 125 C ARG A 10 -6.902 6.201 0.974 1.00 0.00 C ATOM 126 O ARG A 10 -6.417 5.609 0.005 1.00 0.00 O ATOM 127 CB ARG A 10 -8.532 6.054 2.923 1.00 0.00 C ATOM 128 CG ARG A 10 -9.987 6.137 3.370 1.00 0.00 C ATOM 129 CD ARG A 10 -10.107 6.274 4.882 1.00 0.00 C ATOM 130 NE ARG A 10 -9.731 7.615 5.353 1.00 0.00 N ATOM 131 CZ ARG A 10 -9.735 8.003 6.636 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.094 7.166 7.608 1.00 0.00 N ATOM 133 NH2 ARG A 10 -9.377 9.241 6.947 1.00 0.00 N ATOM 0 H ARG A 10 -8.359 3.826 1.541 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.989 6.660 0.912 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.060 5.201 3.411 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.006 6.946 3.263 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.467 6.989 2.889 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.519 5.244 3.043 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.132 6.060 5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.471 5.531 5.363 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.446 8.300 4.653 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.372 6.211 7.382 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.091 7.480 8.578 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.101 9.892 6.212 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.378 9.543 7.921 1.00 0.00 H new ATOM 147 N ALA A 11 -6.225 7.129 1.678 1.00 0.00 N ATOM 148 CA ALA A 11 -4.830 7.479 1.391 1.00 0.00 C ATOM 149 C ALA A 11 -4.073 7.773 2.683 1.00 0.00 C ATOM 150 O ALA A 11 -4.610 8.425 3.583 1.00 0.00 O ATOM 151 CB ALA A 11 -4.757 8.680 0.456 1.00 0.00 C ATOM 0 H ALA A 11 -6.631 7.651 2.455 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.362 6.626 0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.713 8.923 0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.260 8.443 -0.481 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.245 9.535 0.923 1.00 0.00 H new ATOM 157 N CYS A 12 -2.824 7.290 2.768 1.00 0.00 N ATOM 158 CA CYS A 12 -1.988 7.506 3.955 1.00 0.00 C ATOM 159 C CYS A 12 -1.097 8.739 3.781 1.00 0.00 C ATOM 160 O CYS A 12 -0.287 8.806 2.850 1.00 0.00 O ATOM 161 CB CYS A 12 -1.134 6.265 4.232 1.00 0.00 C ATOM 162 SG CYS A 12 -2.100 4.772 4.634 1.00 0.00 S ATOM 0 H CYS A 12 -2.373 6.749 2.030 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.644 7.681 4.808 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.515 6.060 3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.457 6.480 5.059 1.00 0.00 H new ATOM 167 N ALA A 13 -1.257 9.715 4.684 1.00 0.00 N ATOM 168 CA ALA A 13 -0.481 10.961 4.634 1.00 0.00 C ATOM 169 C ALA A 13 0.112 11.336 6.004 1.00 0.00 C ATOM 170 O ALA A 13 0.436 12.504 6.252 1.00 0.00 O ATOM 171 CB ALA A 13 -1.355 12.088 4.095 1.00 0.00 C ATOM 0 H ALA A 13 -1.918 9.666 5.459 1.00 0.00 H new ATOM 0 HA ALA A 13 0.363 10.803 3.962 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.777 13.011 4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.697 11.835 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.217 12.225 4.749 1.00 0.00 H new ATOM 177 N ASN A 14 0.276 10.335 6.881 1.00 0.00 N ATOM 178 CA ASN A 14 0.828 10.562 8.221 1.00 0.00 C ATOM 179 C ASN A 14 2.342 10.319 8.248 1.00 0.00 C ATOM 180 O ASN A 14 3.127 11.271 8.223 1.00 0.00 O ATOM 181 CB ASN A 14 0.106 9.683 9.257 1.00 0.00 C ATOM 182 CG ASN A 14 -1.327 10.124 9.501 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.595 10.948 10.375 1.00 0.00 O ATOM 184 ND2 ASN A 14 -2.254 9.575 8.725 1.00 0.00 N ATOM 0 H ASN A 14 0.034 9.363 6.686 1.00 0.00 H new ATOM 0 HA ASN A 14 0.661 11.607 8.484 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.110 8.648 8.916 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.656 9.711 10.198 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.234 9.833 8.841 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.986 8.896 8.013 1.00 0.00 H new ATOM 191 N GLN A 15 2.735 9.043 8.300 1.00 0.00 N ATOM 192 CA GLN A 15 4.152 8.641 8.328 1.00 0.00 C ATOM 193 C GLN A 15 4.370 7.340 7.558 1.00 0.00 C ATOM 194 O GLN A 15 5.437 7.123 6.978 1.00 0.00 O ATOM 195 CB GLN A 15 4.647 8.472 9.773 1.00 0.00 C ATOM 196 CG GLN A 15 4.850 9.785 10.513 1.00 0.00 C ATOM 197 CD GLN A 15 5.330 9.583 11.937 1.00 0.00 C ATOM 198 OE1 GLN A 15 6.533 9.532 12.197 1.00 0.00 O ATOM 199 NE2 GLN A 15 4.390 9.466 12.868 1.00 0.00 N ATOM 0 H GLN A 15 2.084 8.258 8.324 1.00 0.00 H new ATOM 0 HA GLN A 15 4.724 9.434 7.848 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.930 7.863 10.323 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.589 7.923 9.762 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.574 10.394 9.972 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.912 10.340 10.525 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.405 9.514 12.607 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.653 9.328 13.844 1.00 0.00 H new ATOM 208 N LEU A 16 3.345 6.487 7.568 1.00 0.00 N ATOM 209 CA LEU A 16 3.381 5.191 6.885 1.00 0.00 C ATOM 210 C LEU A 16 2.753 5.301 5.484 1.00 0.00 C ATOM 211 O LEU A 16 2.358 6.394 5.066 1.00 0.00 O ATOM 212 CB LEU A 16 2.676 4.103 7.745 1.00 0.00 C ATOM 213 CG LEU A 16 1.208 4.367 8.153 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.518 3.064 8.519 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.109 5.339 9.327 1.00 0.00 C ATOM 0 H LEU A 16 2.466 6.674 8.050 1.00 0.00 H new ATOM 0 HA LEU A 16 4.421 4.890 6.757 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.710 3.163 7.195 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.259 3.961 8.655 1.00 0.00 H new ATOM 0 HG LEU A 16 0.712 4.819 7.294 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.514 3.267 8.804 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.533 2.391 7.662 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.040 2.598 9.355 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.061 5.497 9.581 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.633 4.924 10.188 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.562 6.291 9.051 1.00 0.00 H new ATOM 227 N CYS A 17 2.664 4.167 4.761 1.00 0.00 N ATOM 228 CA CYS A 17 2.108 4.167 3.402 1.00 0.00 C ATOM 229 C CYS A 17 1.292 2.916 3.106 1.00 0.00 C ATOM 230 O CYS A 17 1.591 1.827 3.600 1.00 0.00 O ATOM 231 CB CYS A 17 3.235 4.334 2.365 1.00 0.00 C ATOM 232 SG CYS A 17 3.804 2.792 1.570 1.00 0.00 S ATOM 0 H CYS A 17 2.967 3.252 5.094 1.00 0.00 H new ATOM 0 HA CYS A 17 1.426 5.014 3.333 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.892 5.018 1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.087 4.807 2.853 1.00 0.00 H new ATOM 237 N CYS A 18 0.257 3.105 2.281 1.00 0.00 N ATOM 238 CA CYS A 18 -0.641 2.022 1.887 1.00 0.00 C ATOM 239 C CYS A 18 -0.506 1.609 0.422 1.00 0.00 C ATOM 240 O CYS A 18 0.146 2.276 -0.387 1.00 0.00 O ATOM 241 CB CYS A 18 -2.084 2.459 2.136 1.00 0.00 C ATOM 242 SG CYS A 18 -2.617 3.874 1.113 1.00 0.00 S ATOM 0 H CYS A 18 0.022 4.009 1.871 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.365 1.156 2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.747 1.615 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.197 2.721 3.188 1.00 0.00 H new ATOM 247 N SER A 19 -1.154 0.478 0.127 1.00 0.00 N ATOM 248 CA SER A 19 -1.225 -0.107 -1.211 1.00 0.00 C ATOM 249 C SER A 19 -2.681 -0.469 -1.533 1.00 0.00 C ATOM 250 O SER A 19 -3.534 -0.455 -0.639 1.00 0.00 O ATOM 251 CB SER A 19 -0.336 -1.360 -1.297 1.00 0.00 C ATOM 252 OG SER A 19 -0.629 -2.270 -0.248 1.00 0.00 O ATOM 0 H SER A 19 -1.654 -0.067 0.829 1.00 0.00 H new ATOM 0 HA SER A 19 -0.864 0.621 -1.938 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.485 -1.850 -2.259 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.713 -1.069 -1.247 1.00 0.00 H new ATOM 0 HG SER A 19 -0.051 -3.058 -0.327 1.00 0.00 H new ATOM 258 N GLN A 20 -2.966 -0.798 -2.805 1.00 0.00 N ATOM 259 CA GLN A 20 -4.324 -1.171 -3.229 1.00 0.00 C ATOM 260 C GLN A 20 -4.645 -2.615 -2.792 1.00 0.00 C ATOM 261 O GLN A 20 -4.738 -3.537 -3.614 1.00 0.00 O ATOM 262 CB GLN A 20 -4.472 -0.995 -4.752 1.00 0.00 C ATOM 263 CG GLN A 20 -5.905 -0.767 -5.216 1.00 0.00 C ATOM 264 CD GLN A 20 -6.010 -0.595 -6.719 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.923 0.518 -7.236 1.00 0.00 O ATOM 266 NE2 GLN A 20 -6.199 -1.702 -7.429 1.00 0.00 N ATOM 0 H GLN A 20 -2.275 -0.813 -3.555 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.043 -0.511 -2.744 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.860 -0.151 -5.070 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.077 -1.881 -5.249 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.522 -1.611 -4.906 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.306 0.119 -4.724 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.265 -2.605 -6.958 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.278 -1.649 -8.445 1.00 0.00 H new ATOM 275 N TYR A 21 -4.793 -2.787 -1.471 1.00 0.00 N ATOM 276 CA TYR A 21 -5.085 -4.090 -0.862 1.00 0.00 C ATOM 277 C TYR A 21 -5.951 -3.926 0.391 1.00 0.00 C ATOM 278 O TYR A 21 -6.970 -4.605 0.547 1.00 0.00 O ATOM 279 CB TYR A 21 -3.754 -4.818 -0.525 1.00 0.00 C ATOM 280 CG TYR A 21 -3.867 -5.965 0.468 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.555 -5.779 1.809 1.00 0.00 C ATOM 282 CD2 TYR A 21 -4.285 -7.222 0.062 1.00 0.00 C ATOM 283 CE1 TYR A 21 -3.654 -6.818 2.716 1.00 0.00 C ATOM 284 CE2 TYR A 21 -4.388 -8.267 0.960 1.00 0.00 C ATOM 285 CZ TYR A 21 -4.071 -8.060 2.286 1.00 0.00 C ATOM 286 OH TYR A 21 -4.172 -9.097 3.185 1.00 0.00 O ATOM 0 H TYR A 21 -4.714 -2.027 -0.796 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.648 -4.694 -1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -3.326 -5.203 -1.451 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.050 -4.086 -0.129 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.230 -4.807 2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.535 -7.388 -0.975 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.406 -6.658 3.755 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.715 -9.240 0.625 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.480 -9.903 2.721 1.00 0.00 H new ATOM 296 N GLY A 22 -5.523 -3.019 1.261 1.00 0.00 N ATOM 297 CA GLY A 22 -6.214 -2.769 2.518 1.00 0.00 C ATOM 298 C GLY A 22 -5.251 -2.708 3.688 1.00 0.00 C ATOM 299 O GLY A 22 -5.662 -2.896 4.838 1.00 0.00 O ATOM 0 H GLY A 22 -4.695 -2.441 1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.763 -1.830 2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.948 -3.556 2.692 1.00 0.00 H new ATOM 303 N PHE A 23 -3.964 -2.446 3.395 1.00 0.00 N ATOM 304 CA PHE A 23 -2.941 -2.377 4.434 1.00 0.00 C ATOM 305 C PHE A 23 -1.994 -1.183 4.256 1.00 0.00 C ATOM 306 O PHE A 23 -1.434 -0.965 3.170 1.00 0.00 O ATOM 307 CB PHE A 23 -2.109 -3.677 4.467 1.00 0.00 C ATOM 308 CG PHE A 23 -1.484 -4.027 5.811 1.00 0.00 C ATOM 309 CD1 PHE A 23 -1.582 -5.320 6.304 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.805 -3.079 6.579 1.00 0.00 C ATOM 311 CE1 PHE A 23 -1.026 -5.663 7.522 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.247 -3.420 7.796 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.359 -4.712 8.269 1.00 0.00 C ATOM 0 H PHE A 23 -3.617 -2.281 2.450 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.473 -2.247 5.376 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.749 -4.504 4.158 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.313 -3.596 3.727 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.101 -6.071 5.727 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.715 -2.066 6.217 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.113 -6.675 7.890 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.277 -2.676 8.377 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.074 -4.979 9.222 1.00 0.00 H new ATOM 323 N CYS A 24 -1.873 -0.401 5.335 1.00 0.00 N ATOM 324 CA CYS A 24 -0.951 0.725 5.408 1.00 0.00 C ATOM 325 C CYS A 24 0.132 0.414 6.443 1.00 0.00 C ATOM 326 O CYS A 24 -0.157 -0.203 7.474 1.00 0.00 O ATOM 327 CB CYS A 24 -1.693 1.995 5.809 1.00 0.00 C ATOM 328 SG CYS A 24 -0.757 3.535 5.521 1.00 0.00 S ATOM 0 H CYS A 24 -2.419 -0.538 6.186 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.498 0.882 4.429 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.630 2.044 5.255 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.951 1.933 6.866 1.00 0.00 H new ATOM 333 N GLY A 25 1.371 0.840 6.172 1.00 0.00 N ATOM 334 CA GLY A 25 2.472 0.581 7.094 1.00 0.00 C ATOM 335 C GLY A 25 3.826 0.946 6.517 1.00 0.00 C ATOM 336 O GLY A 25 3.980 2.011 5.913 1.00 0.00 O ATOM 0 H GLY A 25 1.630 1.358 5.333 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.310 1.146 8.012 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.471 -0.475 7.365 1.00 0.00 H new ATOM 340 N SER A 26 4.808 0.053 6.708 1.00 0.00 N ATOM 341 CA SER A 26 6.177 0.271 6.218 1.00 0.00 C ATOM 342 C SER A 26 6.805 -1.006 5.657 1.00 0.00 C ATOM 343 O SER A 26 7.747 -0.938 4.862 1.00 0.00 O ATOM 344 CB SER A 26 7.062 0.802 7.344 1.00 0.00 C ATOM 345 OG SER A 26 6.642 2.089 7.762 1.00 0.00 O ATOM 0 H SER A 26 4.679 -0.831 7.201 1.00 0.00 H new ATOM 0 HA SER A 26 6.109 1.000 5.411 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.032 0.114 8.189 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.097 0.846 7.006 1.00 0.00 H new ATOM 0 HG SER A 26 7.224 2.405 8.484 1.00 0.00 H new ATOM 351 N THR A 27 6.279 -2.166 6.077 1.00 0.00 N ATOM 352 CA THR A 27 6.780 -3.482 5.639 1.00 0.00 C ATOM 353 C THR A 27 6.673 -3.643 4.106 1.00 0.00 C ATOM 354 O THR A 27 5.990 -2.859 3.440 1.00 0.00 O ATOM 355 CB THR A 27 6.011 -4.623 6.356 1.00 0.00 C ATOM 356 OG1 THR A 27 5.715 -4.243 7.706 1.00 0.00 O ATOM 357 CG2 THR A 27 6.800 -5.930 6.376 1.00 0.00 C ATOM 0 H THR A 27 5.496 -2.221 6.728 1.00 0.00 H new ATOM 0 HA THR A 27 7.834 -3.544 5.910 1.00 0.00 H new ATOM 0 HB THR A 27 5.092 -4.788 5.794 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.749 -4.301 7.858 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.220 -6.697 6.888 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.001 -6.249 5.353 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.743 -5.778 6.900 1.00 0.00 H new ATOM 365 N SER A 28 7.353 -4.668 3.568 1.00 0.00 N ATOM 366 CA SER A 28 7.377 -4.929 2.124 1.00 0.00 C ATOM 367 C SER A 28 6.113 -5.649 1.627 1.00 0.00 C ATOM 368 O SER A 28 6.157 -6.796 1.160 1.00 0.00 O ATOM 369 CB SER A 28 8.635 -5.723 1.763 1.00 0.00 C ATOM 370 OG SER A 28 8.723 -6.917 2.522 1.00 0.00 O ATOM 0 H SER A 28 7.897 -5.333 4.118 1.00 0.00 H new ATOM 0 HA SER A 28 7.397 -3.964 1.617 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.623 -5.965 0.700 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.519 -5.110 1.941 1.00 0.00 H new ATOM 0 HG SER A 28 7.955 -7.491 2.319 1.00 0.00 H new ATOM 376 N GLU A 29 4.990 -4.944 1.749 1.00 0.00 N ATOM 377 CA GLU A 29 3.670 -5.420 1.311 1.00 0.00 C ATOM 378 C GLU A 29 2.791 -4.209 1.031 1.00 0.00 C ATOM 379 O GLU A 29 1.987 -4.198 0.096 1.00 0.00 O ATOM 380 CB GLU A 29 2.999 -6.313 2.377 1.00 0.00 C ATOM 381 CG GLU A 29 3.575 -7.723 2.479 1.00 0.00 C ATOM 382 CD GLU A 29 3.093 -8.645 1.371 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.757 -8.703 0.315 1.00 0.00 O ATOM 384 OE2 GLU A 29 2.051 -9.307 1.561 1.00 0.00 O ATOM 0 H GLU A 29 4.966 -4.011 2.161 1.00 0.00 H new ATOM 0 HA GLU A 29 3.797 -6.024 0.413 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.089 -5.827 3.348 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.934 -6.385 2.154 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.663 -7.668 2.450 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.303 -8.151 3.444 1.00 0.00 H new ATOM 391 N TYR A 30 2.978 -3.198 1.876 1.00 0.00 N ATOM 392 CA TYR A 30 2.259 -1.931 1.799 1.00 0.00 C ATOM 393 C TYR A 30 3.187 -0.807 1.338 1.00 0.00 C ATOM 394 O TYR A 30 2.719 0.232 0.869 1.00 0.00 O ATOM 395 CB TYR A 30 1.652 -1.575 3.169 1.00 0.00 C ATOM 396 CG TYR A 30 2.026 -2.530 4.302 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.521 -3.830 4.353 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.870 -2.122 5.322 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.848 -4.684 5.388 1.00 0.00 C ATOM 400 CE2 TYR A 30 3.202 -2.970 6.358 1.00 0.00 C ATOM 401 CZ TYR A 30 2.686 -4.249 6.389 1.00 0.00 C ATOM 402 OH TYR A 30 3.016 -5.095 7.422 1.00 0.00 O ATOM 0 H TYR A 30 3.645 -3.238 2.646 1.00 0.00 H new ATOM 0 HA TYR A 30 1.456 -2.042 1.070 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.970 -0.568 3.441 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.566 -1.552 3.075 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.863 -4.174 3.569 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.276 -1.121 5.306 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.448 -5.687 5.412 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.864 -2.634 7.142 1.00 0.00 H new ATOM 0 HH TYR A 30 2.220 -5.273 7.966 1.00 0.00 H new ATOM 412 N CYS A 31 4.503 -1.022 1.498 1.00 0.00 N ATOM 413 CA CYS A 31 5.515 -0.046 1.090 1.00 0.00 C ATOM 414 C CYS A 31 6.714 -0.744 0.443 1.00 0.00 C ATOM 415 O CYS A 31 7.657 -1.164 1.127 1.00 0.00 O ATOM 416 CB CYS A 31 5.971 0.814 2.280 1.00 0.00 C ATOM 417 SG CYS A 31 4.625 1.731 3.091 1.00 0.00 S ATOM 0 H CYS A 31 4.889 -1.871 1.911 1.00 0.00 H new ATOM 0 HA CYS A 31 5.060 0.614 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.453 0.171 3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.723 1.523 1.935 1.00 0.00 H new ATOM 422 N SER A 32 6.649 -0.885 -0.884 1.00 0.00 N ATOM 423 CA SER A 32 7.719 -1.514 -1.653 1.00 0.00 C ATOM 424 C SER A 32 8.348 -0.500 -2.608 1.00 0.00 C ATOM 425 O SER A 32 9.471 -0.042 -2.383 1.00 0.00 O ATOM 426 CB SER A 32 7.192 -2.742 -2.409 1.00 0.00 C ATOM 427 OG SER A 32 6.670 -3.708 -1.513 1.00 0.00 O ATOM 0 H SER A 32 5.860 -0.569 -1.448 1.00 0.00 H new ATOM 0 HA SER A 32 8.492 -1.857 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.416 -2.436 -3.111 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.997 -3.184 -2.997 1.00 0.00 H new ATOM 0 HG SER A 32 6.339 -4.479 -2.020 1.00 0.00 H new ATOM 433 N ARG A 33 7.607 -0.157 -3.670 1.00 0.00 N ATOM 434 CA ARG A 33 8.051 0.820 -4.685 1.00 0.00 C ATOM 435 C ARG A 33 6.937 1.118 -5.692 1.00 0.00 C ATOM 436 O ARG A 33 6.609 2.282 -5.942 1.00 0.00 O ATOM 437 CB ARG A 33 9.342 0.364 -5.419 1.00 0.00 C ATOM 438 CG ARG A 33 9.320 -1.071 -5.956 1.00 0.00 C ATOM 439 CD ARG A 33 10.632 -1.440 -6.635 1.00 0.00 C ATOM 440 NE ARG A 33 11.718 -1.660 -5.668 1.00 0.00 N ATOM 441 CZ ARG A 33 12.959 -2.050 -5.989 1.00 0.00 C ATOM 442 NH1 ARG A 33 13.307 -2.272 -7.256 1.00 0.00 N ATOM 443 NH2 ARG A 33 13.861 -2.218 -5.031 1.00 0.00 N ATOM 0 H ARG A 33 6.682 -0.546 -3.854 1.00 0.00 H new ATOM 0 HA ARG A 33 8.289 1.739 -4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.525 1.043 -6.252 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.184 0.465 -4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.128 -1.763 -5.136 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.500 -1.181 -6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.490 -2.342 -7.230 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.918 -0.646 -7.325 1.00 0.00 H new ATOM 0 HE ARG A 33 11.511 -1.504 -4.681 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.623 -2.145 -8.002 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.257 -2.568 -7.479 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.608 -2.050 -4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.808 -2.515 -5.268 1.00 0.00 H new ATOM 457 N ALA A 34 6.371 0.052 -6.255 1.00 0.00 N ATOM 458 CA ALA A 34 5.288 0.152 -7.241 1.00 0.00 C ATOM 459 C ALA A 34 4.172 -0.845 -6.942 1.00 0.00 C ATOM 460 O ALA A 34 3.020 -0.634 -7.335 1.00 0.00 O ATOM 461 CB ALA A 34 5.828 -0.068 -8.649 1.00 0.00 C ATOM 0 H ALA A 34 6.648 -0.907 -6.043 1.00 0.00 H new ATOM 0 HA ALA A 34 4.869 1.156 -7.176 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.012 0.009 -9.368 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.581 0.688 -8.872 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.277 -1.059 -8.716 1.00 0.00 H new ATOM 467 N ASN A 35 4.529 -1.928 -6.246 1.00 0.00 N ATOM 468 CA ASN A 35 3.576 -2.980 -5.875 1.00 0.00 C ATOM 469 C ASN A 35 3.026 -2.758 -4.468 1.00 0.00 C ATOM 470 O ASN A 35 1.901 -3.167 -4.162 1.00 0.00 O ATOM 471 CB ASN A 35 4.240 -4.357 -5.954 1.00 0.00 C ATOM 472 CG ASN A 35 4.522 -4.790 -7.381 1.00 0.00 C ATOM 473 OD1 ASN A 35 5.592 -4.515 -7.925 1.00 0.00 O ATOM 474 ND2 ASN A 35 3.562 -5.472 -7.993 1.00 0.00 N ATOM 0 H ASN A 35 5.482 -2.101 -5.925 1.00 0.00 H new ATOM 0 HA ASN A 35 2.747 -2.937 -6.582 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.174 -4.338 -5.393 1.00 0.00 H new ATOM 0 HB3 ASN A 35 3.596 -5.095 -5.475 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.695 -5.791 -8.953 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.691 -5.677 -7.504 1.00 0.00 H new ATOM 481 N GLY A 36 3.832 -2.108 -3.628 1.00 0.00 N ATOM 482 CA GLY A 36 3.440 -1.831 -2.257 1.00 0.00 C ATOM 483 C GLY A 36 3.285 -0.350 -1.982 1.00 0.00 C ATOM 484 O GLY A 36 2.191 0.119 -1.666 1.00 0.00 O ATOM 0 H GLY A 36 4.760 -1.766 -3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.498 -2.337 -2.043 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.186 -2.246 -1.579 1.00 0.00 H new ATOM 488 N CYS A 37 4.388 0.390 -2.122 1.00 0.00 N ATOM 489 CA CYS A 37 4.415 1.838 -1.879 1.00 0.00 C ATOM 490 C CYS A 37 3.590 2.606 -2.922 1.00 0.00 C ATOM 491 O CYS A 37 4.054 2.857 -4.042 1.00 0.00 O ATOM 492 CB CYS A 37 5.886 2.309 -1.834 1.00 0.00 C ATOM 493 SG CYS A 37 6.213 3.991 -2.467 1.00 0.00 S ATOM 0 H CYS A 37 5.288 0.004 -2.407 1.00 0.00 H new ATOM 0 HA CYS A 37 3.948 2.052 -0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.231 2.258 -0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.489 1.604 -2.406 1.00 0.00 H new ATOM 498 N GLN A 38 2.351 2.950 -2.543 1.00 0.00 N ATOM 499 CA GLN A 38 1.454 3.703 -3.422 1.00 0.00 C ATOM 500 C GLN A 38 1.136 5.053 -2.801 1.00 0.00 C ATOM 501 O GLN A 38 1.161 6.082 -3.482 1.00 0.00 O ATOM 502 CB GLN A 38 0.166 2.921 -3.701 1.00 0.00 C ATOM 503 CG GLN A 38 0.411 1.589 -4.389 1.00 0.00 C ATOM 504 CD GLN A 38 -0.632 1.266 -5.439 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.693 0.583 -5.032 1.00 0.00 O flip ATOM 506 NE2 GLN A 38 -0.485 1.628 -6.607 1.00 0.00 N flip ATOM 0 H GLN A 38 1.950 2.718 -1.634 1.00 0.00 H new ATOM 0 HA GLN A 38 1.958 3.860 -4.376 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.356 2.746 -2.760 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.492 3.528 -4.323 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.396 1.603 -4.855 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.423 0.796 -3.641 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.347 2.152 -6.878 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.195 1.404 -7.304 1.00 0.00 H new ATOM 515 N SER A 39 0.835 5.032 -1.494 1.00 0.00 N ATOM 516 CA SER A 39 0.537 6.237 -0.732 1.00 0.00 C ATOM 517 C SER A 39 1.813 7.058 -0.460 1.00 0.00 C ATOM 518 O SER A 39 2.789 6.959 -1.209 1.00 0.00 O ATOM 519 CB SER A 39 -0.107 5.804 0.573 1.00 0.00 C ATOM 520 OG SER A 39 -0.776 6.882 1.188 1.00 0.00 O ATOM 0 H SER A 39 0.793 4.175 -0.942 1.00 0.00 H new ATOM 0 HA SER A 39 -0.136 6.879 -1.300 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.812 4.994 0.384 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.655 5.412 1.247 1.00 0.00 H new ATOM 0 HG SER A 39 -1.361 7.320 0.535 1.00 0.00 H new ATOM 526 N ASN A 40 1.793 7.870 0.614 1.00 0.00 N ATOM 527 CA ASN A 40 2.938 8.698 1.001 1.00 0.00 C ATOM 528 C ASN A 40 4.038 7.828 1.633 1.00 0.00 C ATOM 529 O ASN A 40 4.134 7.697 2.861 1.00 0.00 O ATOM 530 CB ASN A 40 2.478 9.796 1.969 1.00 0.00 C ATOM 531 CG ASN A 40 3.377 11.020 1.944 1.00 0.00 C ATOM 532 OD1 ASN A 40 3.156 11.952 1.172 1.00 0.00 O ATOM 533 ND2 ASN A 40 4.399 11.020 2.792 1.00 0.00 N ATOM 0 H ASN A 40 0.986 7.966 1.230 1.00 0.00 H new ATOM 0 HA ASN A 40 3.356 9.172 0.113 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.460 10.094 1.716 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.450 9.393 2.981 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.038 11.814 2.820 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.545 10.226 3.415 1.00 0.00 H new ATOM 540 N CYS A 41 4.844 7.218 0.764 1.00 0.00 N ATOM 541 CA CYS A 41 5.934 6.342 1.185 1.00 0.00 C ATOM 542 C CYS A 41 7.290 7.057 1.062 1.00 0.00 C ATOM 543 O CYS A 41 7.597 7.936 1.873 1.00 0.00 O ATOM 544 CB CYS A 41 5.898 5.031 0.371 1.00 0.00 C ATOM 545 SG CYS A 41 5.107 5.190 -1.266 1.00 0.00 S ATOM 0 H CYS A 41 4.759 7.317 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 41 5.802 6.089 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.918 4.672 0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.367 4.273 0.947 1.00 0.00 H new ATOM 550 N ARG A 42 8.092 6.680 0.055 1.00 0.00 N ATOM 551 CA ARG A 42 9.409 7.295 -0.172 1.00 0.00 C ATOM 552 C ARG A 42 9.319 8.477 -1.143 1.00 0.00 C ATOM 553 O ARG A 42 10.193 9.348 -1.146 1.00 0.00 O ATOM 554 CB ARG A 42 10.416 6.265 -0.707 1.00 0.00 C ATOM 555 CG ARG A 42 10.726 5.131 0.269 1.00 0.00 C ATOM 556 CD ARG A 42 9.864 3.903 0.001 1.00 0.00 C ATOM 557 NE ARG A 42 9.475 3.225 1.242 1.00 0.00 N ATOM 558 CZ ARG A 42 9.671 1.922 1.498 1.00 0.00 C ATOM 559 NH1 ARG A 42 10.255 1.123 0.606 1.00 0.00 N ATOM 560 NH2 ARG A 42 9.277 1.417 2.659 1.00 0.00 N ATOM 0 H ARG A 42 7.851 5.951 -0.616 1.00 0.00 H new ATOM 0 HA ARG A 42 9.757 7.664 0.793 1.00 0.00 H new ATOM 0 HB2 ARG A 42 10.027 5.838 -1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.345 6.777 -0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 42 11.779 4.861 0.190 1.00 0.00 H new ATOM 0 HG3 ARG A 42 10.561 5.475 1.290 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.969 4.200 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.411 3.208 -0.636 1.00 0.00 H new ATOM 0 HE ARG A 42 9.022 3.785 1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.562 1.499 -0.291 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.395 0.136 0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.828 2.018 3.350 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.423 0.428 2.861 1.00 0.00 H new ATOM 574 N GLY A 43 8.259 8.490 -1.958 1.00 0.00 N ATOM 575 CA GLY A 43 8.057 9.557 -2.927 1.00 0.00 C ATOM 576 C GLY A 43 7.707 9.035 -4.307 1.00 0.00 C ATOM 577 O GLY A 43 8.165 7.926 -4.658 1.00 0.00 O ATOM 578 OXT GLY A 43 6.973 9.734 -5.037 1.00 0.00 O ATOM 0 H GLY A 43 7.533 7.773 -1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.260 10.213 -2.578 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.962 10.161 -2.990 1.00 0.00 H new TER 582 GLY A 43