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 20 GLN :FLIP amide:sc= 1.06 F(o=-1.8,f=0.56) USER MOD Set 1.2: A 38 GLN : amide:sc= -0.494 K(o=0.56,f=-8.1!) USER MOD Set 2.1: A 32 SER OG : rot 136:sc= -1.68! USER MOD Set 2.2: A 35 ASN : amide:sc= 0 X(o=-1.7,f=-1.8) USER MOD Set 3.1: A 27 THR OG1 : rot 126:sc= 1.12 USER MOD Set 3.2: A 30 TYR OH : rot -51:sc= 1.76 USER MOD Single : A 1 GLN : amide:sc= 0.264 K(o=0.26,f=-2.6!) USER MOD Single : A 1 GLN N :NH3+ -175:sc= 0.288 (180deg=0.175) USER MOD Single : A 2 ASN : amide:sc= -2.88! C(o=-2.9!,f=-5.2!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -2.9! C(o=-4.4!,f=-2.9!) 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 -89:sc=-0.00535 USER MOD Single : A 21 TYR OH : rot -29:sc= 0.372 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -103:sc= 1.51 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -5.141 -0.931 10.283 1.00 0.00 N ATOM 2 CA GLN A 1 -4.882 -0.460 8.896 1.00 0.00 C ATOM 3 C GLN A 1 -5.232 1.016 8.748 1.00 0.00 C ATOM 4 O GLN A 1 -6.243 1.477 9.288 1.00 0.00 O ATOM 5 CB GLN A 1 -5.692 -1.290 7.888 1.00 0.00 C ATOM 6 CG GLN A 1 -5.185 -2.717 7.698 1.00 0.00 C ATOM 7 CD GLN A 1 -5.632 -3.659 8.805 1.00 0.00 C ATOM 8 OE1 GLN A 1 -4.947 -3.815 9.816 1.00 0.00 O ATOM 9 NE2 GLN A 1 -6.785 -4.289 8.616 1.00 0.00 N ATOM 0 H1 GLN A 1 -4.816 -1.914 10.382 1.00 0.00 H new ATOM 0 H2 GLN A 1 -4.627 -0.327 10.956 1.00 0.00 H new ATOM 0 H3 GLN A 1 -6.161 -0.881 10.482 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.819 -0.587 8.691 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.731 -1.327 8.217 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -5.681 -0.781 6.924 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -5.539 -3.098 6.740 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.096 -2.707 7.655 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -7.320 -4.129 7.762 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.136 -4.933 9.325 1.00 0.00 H new ATOM 20 N ASN A 2 -4.388 1.746 8.013 1.00 0.00 N ATOM 21 CA ASN A 2 -4.591 3.180 7.780 1.00 0.00 C ATOM 22 C ASN A 2 -5.302 3.452 6.459 1.00 0.00 C ATOM 23 O ASN A 2 -5.923 4.506 6.299 1.00 0.00 O ATOM 24 CB ASN A 2 -3.249 3.933 7.787 1.00 0.00 C ATOM 25 CG ASN A 2 -2.938 4.542 9.140 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.365 3.888 10.011 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.314 5.803 9.323 1.00 0.00 N ATOM 0 H ASN A 2 -3.553 1.366 7.567 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.221 3.539 8.594 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.449 3.248 7.507 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.273 4.720 7.033 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.130 6.266 10.213 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.787 6.308 8.573 1.00 0.00 H new ATOM 34 N CYS A 3 -5.215 2.496 5.515 1.00 0.00 N ATOM 35 CA CYS A 3 -5.808 2.658 4.180 1.00 0.00 C ATOM 36 C CYS A 3 -5.728 1.354 3.370 1.00 0.00 C ATOM 37 O CYS A 3 -5.186 0.349 3.841 1.00 0.00 O ATOM 38 CB CYS A 3 -5.063 3.801 3.462 1.00 0.00 C ATOM 39 SG CYS A 3 -5.149 3.807 1.643 1.00 0.00 S ATOM 0 H CYS A 3 -4.739 1.605 5.655 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.866 2.903 4.275 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.460 4.749 3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.014 3.761 3.754 1.00 0.00 H new ATOM 44 N GLY A 4 -6.278 1.397 2.146 1.00 0.00 N ATOM 45 CA GLY A 4 -6.265 0.251 1.257 1.00 0.00 C ATOM 46 C GLY A 4 -7.501 0.184 0.386 1.00 0.00 C ATOM 47 O GLY A 4 -7.737 1.076 -0.434 1.00 0.00 O ATOM 0 H GLY A 4 -6.736 2.222 1.759 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.379 0.296 0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.189 -0.662 1.847 1.00 0.00 H new ATOM 51 N ARG A 5 -8.287 -0.878 0.568 1.00 0.00 N ATOM 52 CA ARG A 5 -9.522 -1.082 -0.200 1.00 0.00 C ATOM 53 C ARG A 5 -10.692 -1.390 0.729 1.00 0.00 C ATOM 54 O ARG A 5 -11.857 -1.210 0.363 1.00 0.00 O ATOM 55 CB ARG A 5 -9.358 -2.229 -1.202 1.00 0.00 C ATOM 56 CG ARG A 5 -8.186 -2.049 -2.151 1.00 0.00 C ATOM 57 CD ARG A 5 -8.267 -2.996 -3.340 1.00 0.00 C ATOM 58 NE ARG A 5 -9.257 -2.556 -4.333 1.00 0.00 N ATOM 59 CZ ARG A 5 -9.681 -3.296 -5.368 1.00 0.00 C ATOM 60 NH1 ARG A 5 -9.214 -4.527 -5.573 1.00 0.00 N ATOM 61 NH2 ARG A 5 -10.581 -2.796 -6.204 1.00 0.00 N ATOM 0 H ARG A 5 -8.091 -1.616 1.244 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.728 -0.160 -0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.230 -3.163 -0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.274 -2.324 -1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.163 -1.019 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.254 -2.221 -1.613 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.288 -3.068 -3.813 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.526 -3.995 -2.990 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.650 -1.621 -4.227 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.522 -4.922 -4.937 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.549 -5.074 -6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.946 -1.855 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.908 -3.353 -6.994 1.00 0.00 H new ATOM 75 N GLN A 6 -10.351 -1.852 1.931 1.00 0.00 N ATOM 76 CA GLN A 6 -11.341 -2.217 2.956 1.00 0.00 C ATOM 77 C GLN A 6 -11.653 -1.049 3.896 1.00 0.00 C ATOM 78 O GLN A 6 -12.715 -1.022 4.525 1.00 0.00 O ATOM 79 CB GLN A 6 -10.847 -3.416 3.774 1.00 0.00 C ATOM 80 CG GLN A 6 -10.869 -4.734 3.013 1.00 0.00 C ATOM 81 CD GLN A 6 -10.399 -5.902 3.857 1.00 0.00 C ATOM 82 OE1 GLN A 6 -11.196 -6.558 4.529 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.098 -6.168 3.828 1.00 0.00 N ATOM 0 H GLN A 6 -9.384 -1.985 2.226 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.260 -2.483 2.433 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.829 -3.219 4.110 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.465 -3.513 4.667 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.882 -4.929 2.661 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.235 -4.650 2.130 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.474 -5.598 3.257 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.723 -6.942 4.377 1.00 0.00 H new ATOM 92 N ALA A 7 -10.723 -0.094 3.982 1.00 0.00 N ATOM 93 CA ALA A 7 -10.879 1.089 4.840 1.00 0.00 C ATOM 94 C ALA A 7 -11.622 2.223 4.115 1.00 0.00 C ATOM 95 O ALA A 7 -11.642 3.369 4.585 1.00 0.00 O ATOM 96 CB ALA A 7 -9.508 1.561 5.311 1.00 0.00 C ATOM 0 H ALA A 7 -9.845 -0.116 3.463 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.483 0.809 5.703 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.624 2.438 5.947 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.023 0.765 5.876 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.895 1.818 4.447 1.00 0.00 H new ATOM 102 N GLY A 8 -12.250 1.884 2.981 1.00 0.00 N ATOM 103 CA GLY A 8 -12.975 2.866 2.183 1.00 0.00 C ATOM 104 C GLY A 8 -12.102 3.476 1.097 1.00 0.00 C ATOM 105 O GLY A 8 -12.456 4.501 0.509 1.00 0.00 O ATOM 0 H GLY A 8 -12.267 0.938 2.601 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.843 2.391 1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.349 3.656 2.834 1.00 0.00 H new ATOM 109 N ASN A 9 -10.945 2.827 0.840 1.00 0.00 N ATOM 110 CA ASN A 9 -9.954 3.260 -0.169 1.00 0.00 C ATOM 111 C ASN A 9 -9.486 4.709 0.074 1.00 0.00 C ATOM 112 O ASN A 9 -9.769 5.620 -0.716 1.00 0.00 O ATOM 113 CB ASN A 9 -10.496 3.084 -1.604 1.00 0.00 C ATOM 114 CG ASN A 9 -10.664 1.626 -1.989 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.615 1.038 -2.555 1.00 0.00 O flip ATOM 116 ND2 ASN A 9 -11.723 1.034 -1.780 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.670 1.978 1.333 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.083 2.613 -0.060 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.457 3.592 -1.691 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.816 3.566 -2.307 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -12.503 1.524 -1.343 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.820 0.054 -2.044 1.00 0.00 H new ATOM 123 N ARG A 10 -8.780 4.900 1.194 1.00 0.00 N ATOM 124 CA ARG A 10 -8.248 6.213 1.581 1.00 0.00 C ATOM 125 C ARG A 10 -6.805 6.374 1.068 1.00 0.00 C ATOM 126 O ARG A 10 -6.445 5.771 0.052 1.00 0.00 O ATOM 127 CB ARG A 10 -8.322 6.366 3.112 1.00 0.00 C ATOM 128 CG ARG A 10 -9.727 6.617 3.639 1.00 0.00 C ATOM 129 CD ARG A 10 -9.732 6.807 5.146 1.00 0.00 C ATOM 130 NE ARG A 10 -11.079 7.075 5.663 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.351 7.474 6.915 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.380 7.659 7.806 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.610 7.688 7.274 1.00 0.00 N ATOM 0 H ARG A 10 -8.562 4.154 1.855 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.849 7.001 1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.926 5.463 3.577 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.678 7.191 3.417 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.144 7.502 3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.371 5.778 3.375 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.331 5.914 5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.072 7.633 5.409 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.865 6.949 5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.408 7.497 7.542 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.608 7.963 8.753 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.363 7.549 6.600 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.825 7.991 8.224 1.00 0.00 H new ATOM 147 N ALA A 11 -5.990 7.203 1.751 1.00 0.00 N ATOM 148 CA ALA A 11 -4.589 7.416 1.371 1.00 0.00 C ATOM 149 C ALA A 11 -3.717 7.615 2.609 1.00 0.00 C ATOM 150 O ALA A 11 -4.143 8.261 3.571 1.00 0.00 O ATOM 151 CB ALA A 11 -4.456 8.612 0.437 1.00 0.00 C ATOM 0 H ALA A 11 -6.284 7.735 2.570 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.246 6.526 0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.408 8.750 0.169 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.041 8.436 -0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.823 9.508 0.938 1.00 0.00 H new ATOM 157 N CYS A 12 -2.498 7.059 2.577 1.00 0.00 N ATOM 158 CA CYS A 12 -1.565 7.176 3.702 1.00 0.00 C ATOM 159 C CYS A 12 -0.455 8.182 3.396 1.00 0.00 C ATOM 160 O CYS A 12 0.397 7.945 2.532 1.00 0.00 O ATOM 161 CB CYS A 12 -0.966 5.809 4.045 1.00 0.00 C ATOM 162 SG CYS A 12 -2.169 4.614 4.712 1.00 0.00 S ATOM 0 H CYS A 12 -2.137 6.526 1.786 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.123 7.541 4.564 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.512 5.388 3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.166 5.947 4.773 1.00 0.00 H new ATOM 167 N ALA A 13 -0.482 9.315 4.113 1.00 0.00 N ATOM 168 CA ALA A 13 0.513 10.383 3.941 1.00 0.00 C ATOM 169 C ALA A 13 0.902 11.024 5.285 1.00 0.00 C ATOM 170 O ALA A 13 1.450 12.133 5.318 1.00 0.00 O ATOM 171 CB ALA A 13 -0.018 11.438 2.974 1.00 0.00 C ATOM 0 H ALA A 13 -1.187 9.516 4.822 1.00 0.00 H new ATOM 0 HA ALA A 13 1.416 9.937 3.524 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.725 12.226 2.852 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.220 10.977 2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.938 11.866 3.372 1.00 0.00 H new ATOM 177 N ASN A 14 0.640 10.307 6.388 1.00 0.00 N ATOM 178 CA ASN A 14 0.950 10.807 7.731 1.00 0.00 C ATOM 179 C ASN A 14 2.328 10.344 8.203 1.00 0.00 C ATOM 180 O ASN A 14 3.212 11.169 8.455 1.00 0.00 O ATOM 181 CB ASN A 14 -0.137 10.378 8.730 1.00 0.00 C ATOM 182 CG ASN A 14 -1.458 11.089 8.497 1.00 0.00 C ATOM 183 OD1 ASN A 14 -2.307 10.613 7.742 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.636 12.234 9.144 1.00 0.00 N ATOM 0 H ASN A 14 0.215 9.380 6.374 1.00 0.00 H new ATOM 0 HA ASN A 14 0.970 11.896 7.681 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.290 9.301 8.655 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.207 10.581 9.744 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.504 12.757 9.026 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.905 12.591 9.760 1.00 0.00 H new ATOM 191 N GLN A 15 2.498 9.025 8.317 1.00 0.00 N ATOM 192 CA GLN A 15 3.766 8.423 8.763 1.00 0.00 C ATOM 193 C GLN A 15 4.045 7.104 8.047 1.00 0.00 C ATOM 194 O GLN A 15 5.194 6.804 7.707 1.00 0.00 O ATOM 195 CB GLN A 15 3.760 8.188 10.283 1.00 0.00 C ATOM 196 CG GLN A 15 3.905 9.462 11.104 1.00 0.00 C ATOM 197 CD GLN A 15 3.893 9.196 12.597 1.00 0.00 C ATOM 198 OE1 GLN A 15 2.837 9.197 13.231 1.00 0.00 O ATOM 199 NE2 GLN A 15 5.071 8.968 13.167 1.00 0.00 N ATOM 0 H GLN A 15 1.769 8.344 8.105 1.00 0.00 H new ATOM 0 HA GLN A 15 4.558 9.129 8.512 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.830 7.692 10.561 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.572 7.508 10.539 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.836 9.960 10.835 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.094 10.146 10.854 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.921 8.977 12.603 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.126 8.784 14.169 1.00 0.00 H new ATOM 208 N LEU A 16 2.985 6.330 7.825 1.00 0.00 N ATOM 209 CA LEU A 16 3.084 5.030 7.156 1.00 0.00 C ATOM 210 C LEU A 16 2.587 5.126 5.702 1.00 0.00 C ATOM 211 O LEU A 16 2.257 6.221 5.233 1.00 0.00 O ATOM 212 CB LEU A 16 2.334 3.931 7.969 1.00 0.00 C ATOM 213 CG LEU A 16 0.846 4.175 8.301 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.179 2.862 8.678 1.00 0.00 C ATOM 215 CD2 LEU A 16 0.674 5.174 9.444 1.00 0.00 C ATOM 0 H LEU A 16 2.036 6.583 8.101 1.00 0.00 H new ATOM 0 HA LEU A 16 4.133 4.736 7.116 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.405 2.996 7.414 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.868 3.785 8.908 1.00 0.00 H new ATOM 0 HG LEU A 16 0.376 4.594 7.411 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.871 3.041 8.911 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.252 2.164 7.844 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.677 2.438 9.550 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.388 5.317 9.646 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.165 4.791 10.339 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.122 6.128 9.164 1.00 0.00 H new ATOM 227 N CYS A 17 2.535 3.984 4.996 1.00 0.00 N ATOM 228 CA CYS A 17 2.122 3.969 3.589 1.00 0.00 C ATOM 229 C CYS A 17 1.037 2.951 3.300 1.00 0.00 C ATOM 230 O CYS A 17 1.024 1.858 3.865 1.00 0.00 O ATOM 231 CB CYS A 17 3.313 3.685 2.673 1.00 0.00 C ATOM 232 SG CYS A 17 4.917 3.531 3.527 1.00 0.00 S ATOM 0 H CYS A 17 2.772 3.068 5.376 1.00 0.00 H new ATOM 0 HA CYS A 17 1.718 4.962 3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.120 2.763 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.385 4.485 1.936 1.00 0.00 H new ATOM 237 N CYS A 18 0.150 3.334 2.380 1.00 0.00 N ATOM 238 CA CYS A 18 -0.979 2.508 1.964 1.00 0.00 C ATOM 239 C CYS A 18 -0.660 1.634 0.756 1.00 0.00 C ATOM 240 O CYS A 18 0.274 1.904 -0.005 1.00 0.00 O ATOM 241 CB CYS A 18 -2.153 3.411 1.603 1.00 0.00 C ATOM 242 SG CYS A 18 -3.673 2.525 1.123 1.00 0.00 S ATOM 0 H CYS A 18 0.197 4.233 1.901 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.218 1.851 2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.376 4.053 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.854 4.063 0.782 1.00 0.00 H new ATOM 247 N SER A 19 -1.467 0.584 0.616 1.00 0.00 N ATOM 248 CA SER A 19 -1.381 -0.351 -0.493 1.00 0.00 C ATOM 249 C SER A 19 -2.775 -0.542 -1.107 1.00 0.00 C ATOM 250 O SER A 19 -3.777 -0.148 -0.497 1.00 0.00 O ATOM 251 CB SER A 19 -0.820 -1.674 -0.009 1.00 0.00 C ATOM 252 OG SER A 19 -0.032 -2.291 -1.008 1.00 0.00 O ATOM 0 H SER A 19 -2.207 0.360 1.281 1.00 0.00 H new ATOM 0 HA SER A 19 -0.712 0.045 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.217 -1.511 0.885 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.638 -2.337 0.274 1.00 0.00 H new ATOM 0 HG SER A 19 -0.601 -2.858 -1.570 1.00 0.00 H new ATOM 258 N GLN A 20 -2.845 -1.142 -2.300 1.00 0.00 N ATOM 259 CA GLN A 20 -4.129 -1.352 -2.974 1.00 0.00 C ATOM 260 C GLN A 20 -4.684 -2.768 -2.749 1.00 0.00 C ATOM 261 O GLN A 20 -4.664 -3.614 -3.653 1.00 0.00 O ATOM 262 CB GLN A 20 -4.006 -1.042 -4.474 1.00 0.00 C ATOM 263 CG GLN A 20 -4.070 0.444 -4.797 1.00 0.00 C ATOM 264 CD GLN A 20 -4.180 0.713 -6.285 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.407 0.774 -6.786 1.00 0.00 O flip ATOM 266 NE2 GLN A 20 -3.172 0.865 -6.977 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.035 -1.488 -2.814 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.844 -0.660 -2.530 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.063 -1.445 -4.844 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.804 -1.556 -5.009 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.926 0.886 -4.287 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.178 0.935 -4.408 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.247 0.810 -6.550 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.262 1.046 -7.977 1.00 0.00 H new ATOM 275 N TYR A 21 -5.170 -3.016 -1.515 1.00 0.00 N ATOM 276 CA TYR A 21 -5.779 -4.310 -1.127 1.00 0.00 C ATOM 277 C TYR A 21 -6.301 -4.278 0.315 1.00 0.00 C ATOM 278 O TYR A 21 -7.203 -5.046 0.665 1.00 0.00 O ATOM 279 CB TYR A 21 -4.832 -5.528 -1.344 1.00 0.00 C ATOM 280 CG TYR A 21 -3.577 -5.575 -0.489 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.562 -6.274 0.713 1.00 0.00 C ATOM 282 CD2 TYR A 21 -2.399 -4.966 -0.906 1.00 0.00 C ATOM 283 CE1 TYR A 21 -2.413 -6.362 1.471 1.00 0.00 C ATOM 284 CE2 TYR A 21 -1.248 -5.045 -0.148 1.00 0.00 C ATOM 285 CZ TYR A 21 -1.259 -5.748 1.036 1.00 0.00 C ATOM 286 OH TYR A 21 -0.111 -5.836 1.790 1.00 0.00 O ATOM 0 H TYR A 21 -5.153 -2.330 -0.761 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.625 -4.450 -1.799 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.402 -6.439 -1.163 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.531 -5.543 -2.392 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.465 -6.756 1.059 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.384 -4.422 -1.839 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.418 -6.910 2.402 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.344 -4.558 -0.482 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.348 -5.928 2.737 1.00 0.00 H new ATOM 296 N GLY A 22 -5.729 -3.392 1.140 1.00 0.00 N ATOM 297 CA GLY A 22 -6.157 -3.270 2.529 1.00 0.00 C ATOM 298 C GLY A 22 -5.016 -3.346 3.524 1.00 0.00 C ATOM 299 O GLY A 22 -5.183 -3.929 4.600 1.00 0.00 O ATOM 0 H GLY A 22 -4.977 -2.758 0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.678 -2.321 2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.874 -4.060 2.750 1.00 0.00 H new ATOM 303 N PHE A 23 -3.856 -2.762 3.180 1.00 0.00 N ATOM 304 CA PHE A 23 -2.703 -2.778 4.083 1.00 0.00 C ATOM 305 C PHE A 23 -1.880 -1.491 4.016 1.00 0.00 C ATOM 306 O PHE A 23 -1.314 -1.149 2.970 1.00 0.00 O ATOM 307 CB PHE A 23 -1.777 -3.976 3.799 1.00 0.00 C ATOM 308 CG PHE A 23 -1.101 -4.572 5.022 1.00 0.00 C ATOM 309 CD1 PHE A 23 -0.822 -5.930 5.066 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.748 -3.790 6.122 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.213 -6.496 6.170 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.139 -4.353 7.227 1.00 0.00 C ATOM 313 CZ PHE A 23 0.127 -5.707 7.252 1.00 0.00 C ATOM 0 H PHE A 23 -3.697 -2.280 2.295 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.121 -2.867 5.086 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.358 -4.756 3.308 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.007 -3.661 3.095 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.085 -6.554 4.225 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.954 -2.730 6.110 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.003 -7.555 6.187 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.129 -3.734 8.071 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.600 -6.149 8.116 1.00 0.00 H new ATOM 323 N CYS A 24 -1.853 -0.771 5.140 1.00 0.00 N ATOM 324 CA CYS A 24 -1.051 0.434 5.279 1.00 0.00 C ATOM 325 C CYS A 24 -0.098 0.275 6.467 1.00 0.00 C ATOM 326 O CYS A 24 -0.540 0.008 7.591 1.00 0.00 O ATOM 327 CB CYS A 24 -1.940 1.667 5.458 1.00 0.00 C ATOM 328 SG CYS A 24 -1.012 3.228 5.638 1.00 0.00 S ATOM 0 H CYS A 24 -2.388 -1.011 5.975 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.469 0.579 4.369 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.607 1.749 4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.568 1.525 6.338 1.00 0.00 H new ATOM 333 N GLY A 25 1.205 0.435 6.207 1.00 0.00 N ATOM 334 CA GLY A 25 2.214 0.287 7.248 1.00 0.00 C ATOM 335 C GLY A 25 3.578 0.801 6.824 1.00 0.00 C ATOM 336 O GLY A 25 3.677 1.856 6.195 1.00 0.00 O ATOM 0 H GLY A 25 1.579 0.666 5.286 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.890 0.823 8.140 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.296 -0.765 7.521 1.00 0.00 H new ATOM 340 N SER A 26 4.629 0.045 7.163 1.00 0.00 N ATOM 341 CA SER A 26 6.009 0.428 6.832 1.00 0.00 C ATOM 342 C SER A 26 6.801 -0.723 6.211 1.00 0.00 C ATOM 343 O SER A 26 7.816 -0.492 5.547 1.00 0.00 O ATOM 344 CB SER A 26 6.731 0.904 8.087 1.00 0.00 C ATOM 345 OG SER A 26 6.174 2.112 8.575 1.00 0.00 O ATOM 0 H SER A 26 4.551 -0.838 7.668 1.00 0.00 H new ATOM 0 HA SER A 26 5.948 1.230 6.097 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.670 0.136 8.858 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.788 1.051 7.867 1.00 0.00 H new ATOM 0 HG SER A 26 6.656 2.392 9.381 1.00 0.00 H new ATOM 351 N THR A 27 6.333 -1.956 6.436 1.00 0.00 N ATOM 352 CA THR A 27 6.987 -3.171 5.926 1.00 0.00 C ATOM 353 C THR A 27 7.107 -3.162 4.389 1.00 0.00 C ATOM 354 O THR A 27 6.398 -2.416 3.707 1.00 0.00 O ATOM 355 CB THR A 27 6.230 -4.438 6.403 1.00 0.00 C ATOM 356 OG1 THR A 27 5.765 -4.252 7.746 1.00 0.00 O ATOM 357 CG2 THR A 27 7.111 -5.686 6.356 1.00 0.00 C ATOM 0 H THR A 27 5.489 -2.142 6.978 1.00 0.00 H new ATOM 0 HA THR A 27 7.999 -3.189 6.332 1.00 0.00 H new ATOM 0 HB THR A 27 5.390 -4.586 5.724 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.801 -4.425 7.785 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.539 -6.548 6.699 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.446 -5.856 5.333 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.977 -5.545 7.003 1.00 0.00 H new ATOM 365 N SER A 28 8.013 -4.004 3.869 1.00 0.00 N ATOM 366 CA SER A 28 8.278 -4.104 2.431 1.00 0.00 C ATOM 367 C SER A 28 7.225 -4.949 1.701 1.00 0.00 C ATOM 368 O SER A 28 7.501 -6.049 1.202 1.00 0.00 O ATOM 369 CB SER A 28 9.677 -4.671 2.199 1.00 0.00 C ATOM 370 OG SER A 28 10.671 -3.826 2.753 1.00 0.00 O ATOM 0 H SER A 28 8.581 -4.633 4.436 1.00 0.00 H new ATOM 0 HA SER A 28 8.220 -3.098 2.014 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.749 -5.663 2.646 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.851 -4.790 1.130 1.00 0.00 H new ATOM 0 HG SER A 28 11.557 -4.213 2.592 1.00 0.00 H new ATOM 376 N GLU A 29 6.010 -4.410 1.667 1.00 0.00 N ATOM 377 CA GLU A 29 4.858 -5.032 1.001 1.00 0.00 C ATOM 378 C GLU A 29 3.898 -3.928 0.593 1.00 0.00 C ATOM 379 O GLU A 29 3.332 -3.937 -0.504 1.00 0.00 O ATOM 380 CB GLU A 29 4.140 -6.045 1.919 1.00 0.00 C ATOM 381 CG GLU A 29 4.885 -7.365 2.110 1.00 0.00 C ATOM 382 CD GLU A 29 4.737 -8.307 0.927 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.782 -9.111 0.925 1.00 0.00 O ATOM 384 OE2 GLU A 29 5.576 -8.238 0.004 1.00 0.00 O ATOM 0 H GLU A 29 5.789 -3.516 2.106 1.00 0.00 H new ATOM 0 HA GLU A 29 5.208 -5.585 0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.985 -5.585 2.895 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.154 -6.255 1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.943 -7.159 2.273 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.515 -7.858 3.009 1.00 0.00 H new ATOM 391 N TYR A 30 3.738 -2.982 1.516 1.00 0.00 N ATOM 392 CA TYR A 30 2.891 -1.810 1.331 1.00 0.00 C ATOM 393 C TYR A 30 3.740 -0.605 0.938 1.00 0.00 C ATOM 394 O TYR A 30 3.296 0.259 0.174 1.00 0.00 O ATOM 395 CB TYR A 30 2.094 -1.502 2.614 1.00 0.00 C ATOM 396 CG TYR A 30 2.397 -2.412 3.799 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.979 -3.742 3.812 1.00 0.00 C ATOM 398 CD2 TYR A 30 3.091 -1.937 4.903 1.00 0.00 C ATOM 399 CE1 TYR A 30 2.244 -4.564 4.888 1.00 0.00 C ATOM 400 CE2 TYR A 30 3.358 -2.756 5.983 1.00 0.00 C ATOM 401 CZ TYR A 30 2.933 -4.066 5.971 1.00 0.00 C ATOM 402 OH TYR A 30 3.198 -4.883 7.046 1.00 0.00 O ATOM 0 H TYR A 30 4.200 -3.010 2.425 1.00 0.00 H new ATOM 0 HA TYR A 30 2.183 -2.022 0.530 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.293 -0.471 2.908 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.030 -1.569 2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.438 -4.136 2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.428 -0.911 4.918 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.913 -5.592 4.881 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.899 -2.370 6.835 1.00 0.00 H new ATOM 0 HH TYR A 30 2.370 -5.318 7.338 1.00 0.00 H new ATOM 412 N CYS A 31 4.962 -0.565 1.472 1.00 0.00 N ATOM 413 CA CYS A 31 5.913 0.503 1.184 1.00 0.00 C ATOM 414 C CYS A 31 7.062 -0.057 0.343 1.00 0.00 C ATOM 415 O CYS A 31 8.225 -0.070 0.772 1.00 0.00 O ATOM 416 CB CYS A 31 6.443 1.124 2.486 1.00 0.00 C ATOM 417 SG CYS A 31 5.156 1.524 3.711 1.00 0.00 S ATOM 0 H CYS A 31 5.317 -1.272 2.115 1.00 0.00 H new ATOM 0 HA CYS A 31 5.410 1.290 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.156 0.435 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.991 2.034 2.243 1.00 0.00 H new ATOM 422 N SER A 32 6.723 -0.531 -0.862 1.00 0.00 N ATOM 423 CA SER A 32 7.718 -1.121 -1.759 1.00 0.00 C ATOM 424 C SER A 32 8.284 -0.092 -2.734 1.00 0.00 C ATOM 425 O SER A 32 7.539 0.550 -3.482 1.00 0.00 O ATOM 426 CB SER A 32 7.111 -2.298 -2.525 1.00 0.00 C ATOM 427 OG SER A 32 8.126 -3.117 -3.076 1.00 0.00 O ATOM 0 H SER A 32 5.774 -0.517 -1.235 1.00 0.00 H new ATOM 0 HA SER A 32 8.543 -1.481 -1.144 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.484 -2.888 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.466 -1.926 -3.321 1.00 0.00 H new ATOM 0 HG SER A 32 7.905 -4.059 -2.923 1.00 0.00 H new ATOM 433 N ARG A 33 9.614 0.051 -2.709 1.00 0.00 N ATOM 434 CA ARG A 33 10.324 0.987 -3.585 1.00 0.00 C ATOM 435 C ARG A 33 10.863 0.263 -4.827 1.00 0.00 C ATOM 436 O ARG A 33 11.136 0.896 -5.851 1.00 0.00 O ATOM 437 CB ARG A 33 11.475 1.662 -2.810 1.00 0.00 C ATOM 438 CG ARG A 33 11.992 2.972 -3.416 1.00 0.00 C ATOM 439 CD ARG A 33 11.111 4.160 -3.047 1.00 0.00 C ATOM 440 NE ARG A 33 11.618 5.416 -3.611 1.00 0.00 N ATOM 441 CZ ARG A 33 11.046 6.617 -3.438 1.00 0.00 C ATOM 442 NH1 ARG A 33 9.936 6.752 -2.715 1.00 0.00 N ATOM 443 NH2 ARG A 33 11.592 7.689 -3.996 1.00 0.00 N ATOM 0 H ARG A 33 10.225 -0.476 -2.084 1.00 0.00 H new ATOM 0 HA ARG A 33 9.625 1.755 -3.917 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.139 1.859 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.306 0.960 -2.741 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.010 3.154 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.036 2.877 -4.501 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.097 3.985 -3.406 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.055 4.246 -1.962 1.00 0.00 H new ATOM 0 HE ARG A 33 12.467 5.373 -4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.507 5.934 -2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.515 7.673 -2.594 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.442 7.597 -4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.162 8.605 -3.868 1.00 0.00 H new ATOM 457 N ALA A 34 11.008 -1.063 -4.717 1.00 0.00 N ATOM 458 CA ALA A 34 11.505 -1.897 -5.815 1.00 0.00 C ATOM 459 C ALA A 34 10.359 -2.451 -6.662 1.00 0.00 C ATOM 460 O ALA A 34 10.522 -2.679 -7.863 1.00 0.00 O ATOM 461 CB ALA A 34 12.359 -3.032 -5.270 1.00 0.00 C ATOM 0 H ALA A 34 10.785 -1.584 -3.869 1.00 0.00 H new ATOM 0 HA ALA A 34 12.119 -1.269 -6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.722 -3.644 -6.096 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.208 -2.619 -4.724 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.761 -3.648 -4.598 1.00 0.00 H new ATOM 467 N ASN A 35 9.209 -2.660 -6.017 1.00 0.00 N ATOM 468 CA ASN A 35 8.015 -3.181 -6.691 1.00 0.00 C ATOM 469 C ASN A 35 7.064 -2.050 -7.072 1.00 0.00 C ATOM 470 O ASN A 35 6.423 -2.101 -8.126 1.00 0.00 O ATOM 471 CB ASN A 35 7.292 -4.201 -5.807 1.00 0.00 C ATOM 472 CG ASN A 35 8.058 -5.503 -5.672 1.00 0.00 C ATOM 473 OD1 ASN A 35 8.878 -5.665 -4.768 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.795 -6.441 -6.574 1.00 0.00 N ATOM 0 H ASN A 35 9.078 -2.475 -5.022 1.00 0.00 H new ATOM 0 HA ASN A 35 8.341 -3.680 -7.604 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.135 -3.772 -4.817 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.307 -4.405 -6.226 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.280 -7.337 -6.534 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.108 -6.265 -7.307 1.00 0.00 H new ATOM 481 N GLY A 36 6.982 -1.037 -6.207 1.00 0.00 N ATOM 482 CA GLY A 36 6.122 0.103 -6.455 1.00 0.00 C ATOM 483 C GLY A 36 5.146 0.363 -5.327 1.00 0.00 C ATOM 484 O GLY A 36 4.312 -0.491 -5.011 1.00 0.00 O ATOM 0 H GLY A 36 7.503 -0.990 -5.332 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.738 0.990 -6.607 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.567 -0.062 -7.378 1.00 0.00 H new ATOM 488 N CYS A 37 5.260 1.552 -4.721 1.00 0.00 N ATOM 489 CA CYS A 37 4.380 1.974 -3.624 1.00 0.00 C ATOM 490 C CYS A 37 3.012 2.395 -4.167 1.00 0.00 C ATOM 491 O CYS A 37 2.878 2.649 -5.369 1.00 0.00 O ATOM 492 CB CYS A 37 5.004 3.159 -2.887 1.00 0.00 C ATOM 493 SG CYS A 37 6.501 2.774 -1.931 1.00 0.00 S ATOM 0 H CYS A 37 5.962 2.246 -4.976 1.00 0.00 H new ATOM 0 HA CYS A 37 4.254 1.134 -2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.246 3.933 -3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.259 3.579 -2.212 1.00 0.00 H new ATOM 498 N GLN A 38 2.001 2.473 -3.292 1.00 0.00 N ATOM 499 CA GLN A 38 0.672 2.885 -3.720 1.00 0.00 C ATOM 500 C GLN A 38 0.429 4.310 -3.240 1.00 0.00 C ATOM 501 O GLN A 38 0.152 5.198 -4.052 1.00 0.00 O ATOM 502 CB GLN A 38 -0.398 1.896 -3.227 1.00 0.00 C ATOM 503 CG GLN A 38 -0.100 0.432 -3.591 1.00 0.00 C ATOM 504 CD GLN A 38 -0.158 0.155 -5.087 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.200 -0.219 -5.622 1.00 0.00 O ATOM 506 NE2 GLN A 38 0.968 0.339 -5.765 1.00 0.00 N ATOM 0 H GLN A 38 2.082 2.258 -2.298 1.00 0.00 H new ATOM 0 HA GLN A 38 0.604 2.874 -4.808 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.487 1.981 -2.144 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.363 2.177 -3.650 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.890 0.167 -3.219 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.815 -0.214 -3.082 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.810 0.650 -5.281 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.991 0.169 -6.770 1.00 0.00 H new ATOM 515 N SER A 39 0.529 4.526 -1.920 1.00 0.00 N ATOM 516 CA SER A 39 0.405 5.873 -1.361 1.00 0.00 C ATOM 517 C SER A 39 1.791 6.440 -1.037 1.00 0.00 C ATOM 518 O SER A 39 2.809 5.796 -1.313 1.00 0.00 O ATOM 519 CB SER A 39 -0.487 5.863 -0.121 1.00 0.00 C ATOM 520 OG SER A 39 -0.820 7.180 0.286 1.00 0.00 O ATOM 0 H SER A 39 0.693 3.793 -1.230 1.00 0.00 H new ATOM 0 HA SER A 39 -0.065 6.518 -2.104 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.399 5.304 -0.331 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.023 5.347 0.692 1.00 0.00 H new ATOM 0 HG SER A 39 -0.283 7.426 1.068 1.00 0.00 H new ATOM 526 N ASN A 40 1.822 7.650 -0.456 1.00 0.00 N ATOM 527 CA ASN A 40 3.069 8.330 -0.090 1.00 0.00 C ATOM 528 C ASN A 40 3.887 7.506 0.920 1.00 0.00 C ATOM 529 O ASN A 40 3.706 7.626 2.139 1.00 0.00 O ATOM 530 CB ASN A 40 2.745 9.712 0.482 1.00 0.00 C ATOM 531 CG ASN A 40 3.843 10.729 0.228 1.00 0.00 C ATOM 532 OD1 ASN A 40 4.761 10.883 1.035 1.00 0.00 O ATOM 533 ND2 ASN A 40 3.756 11.427 -0.897 1.00 0.00 N ATOM 0 H ASN A 40 0.982 8.182 -0.228 1.00 0.00 H new ATOM 0 HA ASN A 40 3.678 8.440 -0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.815 10.072 0.043 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.578 9.625 1.556 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.467 12.123 -1.121 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.978 11.267 -1.537 1.00 0.00 H new ATOM 540 N CYS A 41 4.766 6.649 0.389 1.00 0.00 N ATOM 541 CA CYS A 41 5.617 5.798 1.223 1.00 0.00 C ATOM 542 C CYS A 41 6.927 6.502 1.597 1.00 0.00 C ATOM 543 O CYS A 41 7.188 6.751 2.778 1.00 0.00 O ATOM 544 CB CYS A 41 5.888 4.441 0.528 1.00 0.00 C ATOM 545 SG CYS A 41 6.895 4.531 -0.991 1.00 0.00 S ATOM 0 H CYS A 41 4.906 6.527 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 41 5.080 5.602 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.388 3.782 1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.931 3.979 0.283 1.00 0.00 H new ATOM 550 N ARG A 42 7.729 6.811 0.587 1.00 0.00 N ATOM 551 CA ARG A 42 9.015 7.495 0.778 1.00 0.00 C ATOM 552 C ARG A 42 9.128 8.735 -0.110 1.00 0.00 C ATOM 553 O ARG A 42 9.859 9.675 0.218 1.00 0.00 O ATOM 554 CB ARG A 42 10.187 6.543 0.493 1.00 0.00 C ATOM 555 CG ARG A 42 10.314 5.393 1.489 1.00 0.00 C ATOM 556 CD ARG A 42 9.516 4.175 1.045 1.00 0.00 C ATOM 557 NE ARG A 42 9.291 3.233 2.148 1.00 0.00 N ATOM 558 CZ ARG A 42 9.835 2.010 2.233 1.00 0.00 C ATOM 559 NH1 ARG A 42 10.648 1.548 1.284 1.00 0.00 N ATOM 560 NH2 ARG A 42 9.560 1.244 3.279 1.00 0.00 N ATOM 0 H ARG A 42 7.514 6.598 -0.387 1.00 0.00 H new ATOM 0 HA ARG A 42 9.060 7.814 1.819 1.00 0.00 H new ATOM 0 HB2 ARG A 42 10.070 6.130 -0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.115 7.115 0.495 1.00 0.00 H new ATOM 0 HG2 ARG A 42 11.364 5.120 1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.965 5.720 2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.556 4.498 0.642 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.046 3.669 0.238 1.00 0.00 H new ATOM 0 HE ARG A 42 8.676 3.530 2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.867 2.127 0.474 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.051 0.615 1.368 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.939 1.586 4.012 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.970 0.313 3.351 1.00 0.00 H new ATOM 574 N GLY A 43 8.399 8.724 -1.230 1.00 0.00 N ATOM 575 CA GLY A 43 8.418 9.841 -2.164 1.00 0.00 C ATOM 576 C GLY A 43 7.835 9.480 -3.517 1.00 0.00 C ATOM 577 O GLY A 43 7.949 8.302 -3.920 1.00 0.00 O ATOM 578 OXT GLY A 43 7.262 10.374 -4.174 1.00 0.00 O ATOM 0 H GLY A 43 7.791 7.953 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.856 10.673 -1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.445 10.183 -2.294 1.00 0.00 H new TER 582 GLY A 43