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 123:sc= 1.55 USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.668 USER MOD Set 2.1: A 20 GLN :FLIP amide:sc= 1.15 F(o=-1.5,f=1.1) USER MOD Set 2.2: A 38 GLN : amide:sc= -0.072 K(o=1.1,f=-2.2) USER MOD Single : A 1 GLN :FLIP amide:sc= 1.16 F(o=-0.22,f=1.2) USER MOD Single : A 1 GLN N :NH3+ -172:sc= 0 (180deg=-0.0358) USER MOD Single : A 2 ASN : amide:sc= -0.895 X(o=-0.89,f=-0.53) USER MOD Single : A 6 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.03 X(o=-1,f=-0.62) 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 154:sc= -2.78! 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 180:sc= 0 USER MOD Single : A 32 SER OG : rot 168:sc= -0.889 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot -60:sc= 0.0736 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.367 -1.342 10.162 1.00 0.00 N ATOM 2 CA GLN A 1 -3.986 -0.912 8.879 1.00 0.00 C ATOM 3 C GLN A 1 -4.377 0.559 8.933 1.00 0.00 C ATOM 4 O GLN A 1 -4.911 1.029 9.942 1.00 0.00 O ATOM 5 CB GLN A 1 -5.222 -1.764 8.567 1.00 0.00 C ATOM 6 CG GLN A 1 -4.896 -3.198 8.176 1.00 0.00 C ATOM 7 CD GLN A 1 -6.138 -4.038 7.952 1.00 0.00 C ATOM 8 OE1 GLN A 1 -6.618 -4.678 9.011 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -6.661 -4.110 6.838 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -2.986 -2.304 10.058 1.00 0.00 H new ATOM 0 H2 GLN A 1 -2.596 -0.690 10.411 1.00 0.00 H new ATOM 0 H3 GLN A 1 -4.085 -1.333 10.914 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.249 -1.050 8.088 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -5.874 -1.775 9.440 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -5.781 -1.294 7.757 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.295 -3.195 7.267 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.289 -3.655 8.958 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.258 -3.601 6.051 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.497 -4.679 6.703 1.00 0.00 H new ATOM 20 N ASN A 2 -4.104 1.278 7.839 1.00 0.00 N ATOM 21 CA ASN A 2 -4.424 2.705 7.745 1.00 0.00 C ATOM 22 C ASN A 2 -5.210 3.030 6.477 1.00 0.00 C ATOM 23 O ASN A 2 -5.919 4.039 6.429 1.00 0.00 O ATOM 24 CB ASN A 2 -3.143 3.554 7.779 1.00 0.00 C ATOM 25 CG ASN A 2 -3.146 4.562 8.911 1.00 0.00 C ATOM 26 OD1 ASN A 2 -3.602 5.694 8.748 1.00 0.00 O ATOM 27 ND2 ASN A 2 -2.635 4.156 10.068 1.00 0.00 N ATOM 0 H ASN A 2 -3.661 0.893 7.005 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.046 2.947 8.607 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.279 2.898 7.883 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.033 4.078 6.830 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.610 4.792 10.865 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.268 3.209 10.159 1.00 0.00 H new ATOM 34 N CYS A 3 -5.082 2.170 5.449 1.00 0.00 N ATOM 35 CA CYS A 3 -5.750 2.379 4.153 1.00 0.00 C ATOM 36 C CYS A 3 -5.611 1.137 3.255 1.00 0.00 C ATOM 37 O CYS A 3 -4.996 0.140 3.650 1.00 0.00 O ATOM 38 CB CYS A 3 -5.146 3.640 3.478 1.00 0.00 C ATOM 39 SG CYS A 3 -5.030 3.610 1.656 1.00 0.00 S ATOM 0 H CYS A 3 -4.519 1.321 5.493 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.817 2.535 4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.746 4.503 3.768 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.146 3.797 3.881 1.00 0.00 H new ATOM 44 N GLY A 4 -6.191 1.219 2.047 1.00 0.00 N ATOM 45 CA GLY A 4 -6.120 0.134 1.084 1.00 0.00 C ATOM 46 C GLY A 4 -7.411 -0.043 0.308 1.00 0.00 C ATOM 47 O GLY A 4 -7.807 0.845 -0.452 1.00 0.00 O ATOM 0 H GLY A 4 -6.714 2.033 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.305 0.325 0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.883 -0.794 1.605 1.00 0.00 H new ATOM 51 N ARG A 5 -8.059 -1.193 0.501 1.00 0.00 N ATOM 52 CA ARG A 5 -9.322 -1.510 -0.178 1.00 0.00 C ATOM 53 C ARG A 5 -10.397 -1.905 0.834 1.00 0.00 C ATOM 54 O ARG A 5 -11.591 -1.919 0.517 1.00 0.00 O ATOM 55 CB ARG A 5 -9.132 -2.658 -1.176 1.00 0.00 C ATOM 56 CG ARG A 5 -7.964 -2.469 -2.128 1.00 0.00 C ATOM 57 CD ARG A 5 -7.998 -3.481 -3.262 1.00 0.00 C ATOM 58 NE ARG A 5 -6.874 -3.310 -4.188 1.00 0.00 N ATOM 59 CZ ARG A 5 -6.667 -4.059 -5.282 1.00 0.00 C ATOM 60 NH1 ARG A 5 -7.500 -5.045 -5.611 1.00 0.00 N ATOM 61 NH2 ARG A 5 -5.614 -3.818 -6.051 1.00 0.00 N ATOM 0 H ARG A 5 -7.729 -1.927 1.127 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.639 -0.615 -0.713 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.988 -3.586 -0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.046 -2.773 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.988 -1.460 -2.539 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.027 -2.567 -1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.976 -4.489 -2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.936 -3.381 -3.809 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.202 -2.570 -3.986 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.313 -5.242 -5.027 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.325 -5.603 -6.447 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.967 -3.067 -5.810 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.451 -4.384 -6.884 1.00 0.00 H new ATOM 75 N GLN A 6 -9.947 -2.223 2.050 1.00 0.00 N ATOM 76 CA GLN A 6 -10.834 -2.651 3.144 1.00 0.00 C ATOM 77 C GLN A 6 -11.344 -1.475 3.979 1.00 0.00 C ATOM 78 O GLN A 6 -12.443 -1.537 4.538 1.00 0.00 O ATOM 79 CB GLN A 6 -10.113 -3.649 4.058 1.00 0.00 C ATOM 80 CG GLN A 6 -9.888 -5.016 3.427 1.00 0.00 C ATOM 81 CD GLN A 6 -9.197 -5.985 4.368 1.00 0.00 C ATOM 82 OE1 GLN A 6 -9.850 -6.710 5.119 1.00 0.00 O ATOM 83 NE2 GLN A 6 -7.870 -6.002 4.331 1.00 0.00 N ATOM 0 H GLN A 6 -8.961 -2.193 2.308 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.697 -3.128 2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.149 -3.230 4.347 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.693 -3.773 4.972 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.847 -5.434 3.121 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.288 -4.901 2.524 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.370 -5.384 3.693 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.351 -6.634 4.941 1.00 0.00 H new ATOM 92 N ALA A 7 -10.540 -0.412 4.054 1.00 0.00 N ATOM 93 CA ALA A 7 -10.887 0.790 4.824 1.00 0.00 C ATOM 94 C ALA A 7 -11.729 1.778 3.997 1.00 0.00 C ATOM 95 O ALA A 7 -11.924 2.933 4.400 1.00 0.00 O ATOM 96 CB ALA A 7 -9.613 1.459 5.327 1.00 0.00 C ATOM 0 H ALA A 7 -9.635 -0.357 3.587 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.497 0.485 5.674 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.871 2.351 5.898 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.065 0.765 5.965 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.990 1.740 4.478 1.00 0.00 H new ATOM 102 N GLY A 8 -12.242 1.304 2.853 1.00 0.00 N ATOM 103 CA GLY A 8 -13.043 2.143 1.967 1.00 0.00 C ATOM 104 C GLY A 8 -12.191 2.878 0.945 1.00 0.00 C ATOM 105 O GLY A 8 -12.610 3.900 0.397 1.00 0.00 O ATOM 0 H GLY A 8 -12.114 0.347 2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.776 1.525 1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.600 2.867 2.561 1.00 0.00 H new ATOM 109 N ASN A 9 -10.980 2.336 0.694 1.00 0.00 N ATOM 110 CA ASN A 9 -9.997 2.901 -0.255 1.00 0.00 C ATOM 111 C ASN A 9 -9.636 4.358 0.093 1.00 0.00 C ATOM 112 O ASN A 9 -10.087 5.309 -0.559 1.00 0.00 O ATOM 113 CB ASN A 9 -10.486 2.784 -1.716 1.00 0.00 C ATOM 114 CG ASN A 9 -10.543 1.347 -2.198 1.00 0.00 C ATOM 115 OD1 ASN A 9 -11.565 0.674 -2.060 1.00 0.00 O ATOM 116 ND2 ASN A 9 -9.443 0.868 -2.767 1.00 0.00 N ATOM 0 H ASN A 9 -10.654 1.484 1.150 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.088 2.307 -0.160 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.476 3.231 -1.801 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.822 3.355 -2.365 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.423 -0.092 -3.110 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.618 1.460 -2.861 1.00 0.00 H new ATOM 123 N ARG A 10 -8.833 4.507 1.149 1.00 0.00 N ATOM 124 CA ARG A 10 -8.380 5.820 1.620 1.00 0.00 C ATOM 125 C ARG A 10 -6.948 6.090 1.128 1.00 0.00 C ATOM 126 O ARG A 10 -6.515 5.490 0.139 1.00 0.00 O ATOM 127 CB ARG A 10 -8.467 5.879 3.156 1.00 0.00 C ATOM 128 CG ARG A 10 -9.888 5.998 3.690 1.00 0.00 C ATOM 129 CD ARG A 10 -9.918 6.073 5.210 1.00 0.00 C ATOM 130 NE ARG A 10 -9.469 7.378 5.713 1.00 0.00 N ATOM 131 CZ ARG A 10 -9.435 7.728 7.007 1.00 0.00 C ATOM 132 NH1 ARG A 10 -9.822 6.881 7.960 1.00 0.00 N ATOM 133 NH2 ARG A 10 -9.010 8.936 7.348 1.00 0.00 N ATOM 0 H ARG A 10 -8.479 3.725 1.700 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.026 6.598 1.213 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.008 4.982 3.571 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.884 6.729 3.511 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.359 6.888 3.273 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.474 5.141 3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.932 5.880 5.561 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.283 5.289 5.623 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.161 8.068 5.028 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.151 5.948 7.710 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.789 7.165 8.939 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.711 9.594 6.628 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.982 9.208 8.331 1.00 0.00 H new ATOM 147 N ALA A 11 -6.226 7.008 1.797 1.00 0.00 N ATOM 148 CA ALA A 11 -4.843 7.335 1.431 1.00 0.00 C ATOM 149 C ALA A 11 -4.007 7.659 2.667 1.00 0.00 C ATOM 150 O ALA A 11 -4.486 8.328 3.587 1.00 0.00 O ATOM 151 CB ALA A 11 -4.804 8.503 0.454 1.00 0.00 C ATOM 0 H ALA A 11 -6.582 7.535 2.595 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.414 6.458 0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.769 8.728 0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.354 8.240 -0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.262 9.378 0.915 1.00 0.00 H new ATOM 157 N CYS A 12 -2.756 7.178 2.678 1.00 0.00 N ATOM 158 CA CYS A 12 -1.838 7.416 3.794 1.00 0.00 C ATOM 159 C CYS A 12 -0.848 8.529 3.445 1.00 0.00 C ATOM 160 O CYS A 12 -0.077 8.406 2.486 1.00 0.00 O ATOM 161 CB CYS A 12 -1.088 6.128 4.154 1.00 0.00 C ATOM 162 SG CYS A 12 -2.146 4.817 4.850 1.00 0.00 S ATOM 0 H CYS A 12 -2.358 6.620 1.922 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.421 7.731 4.659 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.596 5.746 3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.304 6.366 4.873 1.00 0.00 H new ATOM 167 N ALA A 13 -0.885 9.620 4.227 1.00 0.00 N ATOM 168 CA ALA A 13 -0.002 10.773 4.005 1.00 0.00 C ATOM 169 C ALA A 13 0.540 11.356 5.324 1.00 0.00 C ATOM 170 O ALA A 13 0.879 12.544 5.397 1.00 0.00 O ATOM 171 CB ALA A 13 -0.741 11.844 3.206 1.00 0.00 C ATOM 0 H ALA A 13 -1.518 9.726 5.019 1.00 0.00 H new ATOM 0 HA ALA A 13 0.860 10.426 3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.082 12.697 3.044 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.047 11.434 2.244 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.623 12.167 3.759 1.00 0.00 H new ATOM 177 N ASN A 14 0.646 10.508 6.358 1.00 0.00 N ATOM 178 CA ASN A 14 1.145 10.942 7.668 1.00 0.00 C ATOM 179 C ASN A 14 2.643 10.655 7.816 1.00 0.00 C ATOM 180 O ASN A 14 3.466 11.574 7.746 1.00 0.00 O ATOM 181 CB ASN A 14 0.340 10.279 8.799 1.00 0.00 C ATOM 182 CG ASN A 14 -1.081 10.803 8.889 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.354 11.774 9.594 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.996 10.160 8.172 1.00 0.00 N ATOM 0 H ASN A 14 0.393 9.521 6.311 1.00 0.00 H new ATOM 0 HA ASN A 14 1.010 12.021 7.740 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.316 9.201 8.639 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.847 10.449 9.749 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.968 10.467 8.193 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.726 9.359 7.601 1.00 0.00 H new ATOM 191 N GLN A 15 2.980 9.380 8.020 1.00 0.00 N ATOM 192 CA GLN A 15 4.374 8.933 8.179 1.00 0.00 C ATOM 193 C GLN A 15 4.591 7.573 7.516 1.00 0.00 C ATOM 194 O GLN A 15 5.694 7.263 7.059 1.00 0.00 O ATOM 195 CB GLN A 15 4.758 8.848 9.664 1.00 0.00 C ATOM 196 CG GLN A 15 4.933 10.204 10.333 1.00 0.00 C ATOM 197 CD GLN A 15 5.310 10.087 11.797 1.00 0.00 C ATOM 198 OE1 GLN A 15 4.444 10.040 12.671 1.00 0.00 O ATOM 199 NE2 GLN A 15 6.609 10.042 12.072 1.00 0.00 N ATOM 0 H GLN A 15 2.297 8.625 8.080 1.00 0.00 H new ATOM 0 HA GLN A 15 5.011 9.670 7.691 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.990 8.287 10.197 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.686 8.285 9.758 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.703 10.768 9.807 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.006 10.771 10.244 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.292 10.084 11.316 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.923 9.965 13.039 1.00 0.00 H new ATOM 208 N LEU A 16 3.521 6.779 7.477 1.00 0.00 N ATOM 209 CA LEU A 16 3.538 5.442 6.877 1.00 0.00 C ATOM 210 C LEU A 16 2.994 5.505 5.441 1.00 0.00 C ATOM 211 O LEU A 16 2.811 6.603 4.904 1.00 0.00 O ATOM 212 CB LEU A 16 2.728 4.443 7.749 1.00 0.00 C ATOM 213 CG LEU A 16 1.311 4.885 8.172 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.430 3.678 8.437 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.352 5.769 9.417 1.00 0.00 C ATOM 0 H LEU A 16 2.614 7.045 7.862 1.00 0.00 H new ATOM 0 HA LEU A 16 4.566 5.082 6.835 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.643 3.504 7.201 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.303 4.234 8.651 1.00 0.00 H new ATOM 0 HG LEU A 16 0.892 5.464 7.349 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.564 4.011 8.734 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.356 3.076 7.531 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.865 3.078 9.236 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.338 6.063 9.688 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.802 5.216 10.241 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.945 6.660 9.211 1.00 0.00 H new ATOM 227 N CYS A 17 2.737 4.338 4.812 1.00 0.00 N ATOM 228 CA CYS A 17 2.236 4.324 3.433 1.00 0.00 C ATOM 229 C CYS A 17 1.340 3.135 3.112 1.00 0.00 C ATOM 230 O CYS A 17 1.579 1.998 3.532 1.00 0.00 O ATOM 231 CB CYS A 17 3.398 4.438 2.420 1.00 0.00 C ATOM 232 SG CYS A 17 4.006 2.858 1.751 1.00 0.00 S ATOM 0 H CYS A 17 2.866 3.417 5.230 1.00 0.00 H new ATOM 0 HA CYS A 17 1.599 5.204 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.073 5.064 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.229 4.953 2.902 1.00 0.00 H new ATOM 237 N CYS A 18 0.304 3.467 2.348 1.00 0.00 N ATOM 238 CA CYS A 18 -0.726 2.544 1.894 1.00 0.00 C ATOM 239 C CYS A 18 -0.461 1.994 0.494 1.00 0.00 C ATOM 240 O CYS A 18 0.287 2.583 -0.291 1.00 0.00 O ATOM 241 CB CYS A 18 -2.044 3.308 1.875 1.00 0.00 C ATOM 242 SG CYS A 18 -3.481 2.352 1.301 1.00 0.00 S ATOM 0 H CYS A 18 0.155 4.420 2.017 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.744 1.691 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.249 3.674 2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.930 4.183 1.235 1.00 0.00 H new ATOM 247 N SER A 19 -1.099 0.850 0.209 1.00 0.00 N ATOM 248 CA SER A 19 -1.029 0.204 -1.102 1.00 0.00 C ATOM 249 C SER A 19 -2.413 -0.325 -1.487 1.00 0.00 C ATOM 250 O SER A 19 -3.257 -0.549 -0.612 1.00 0.00 O ATOM 251 CB SER A 19 -0.001 -0.939 -1.114 1.00 0.00 C ATOM 252 OG SER A 19 -0.242 -1.854 -0.060 1.00 0.00 O ATOM 0 H SER A 19 -1.677 0.349 0.884 1.00 0.00 H new ATOM 0 HA SER A 19 -0.704 0.946 -1.832 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.045 -1.461 -2.070 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.004 -0.529 -1.020 1.00 0.00 H new ATOM 0 HG SER A 19 0.108 -2.736 -0.306 1.00 0.00 H new ATOM 258 N GLN A 20 -2.644 -0.524 -2.795 1.00 0.00 N ATOM 259 CA GLN A 20 -3.935 -1.030 -3.295 1.00 0.00 C ATOM 260 C GLN A 20 -4.125 -2.509 -2.920 1.00 0.00 C ATOM 261 O GLN A 20 -3.845 -3.418 -3.712 1.00 0.00 O ATOM 262 CB GLN A 20 -4.042 -0.830 -4.815 1.00 0.00 C ATOM 263 CG GLN A 20 -4.242 0.618 -5.235 1.00 0.00 C ATOM 264 CD GLN A 20 -4.386 0.775 -6.736 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.621 0.704 -7.222 1.00 0.00 O flip ATOM 266 NE2 GLN A 20 -3.402 0.960 -7.451 1.00 0.00 N flip ATOM 0 H GLN A 20 -1.955 -0.343 -3.525 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.733 -0.459 -2.820 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.137 -1.213 -5.286 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.874 -1.425 -5.192 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.131 1.015 -4.745 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.396 1.213 -4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.472 1.008 -7.036 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.517 1.066 -8.459 1.00 0.00 H new ATOM 275 N TYR A 21 -4.585 -2.726 -1.677 1.00 0.00 N ATOM 276 CA TYR A 21 -4.811 -4.074 -1.132 1.00 0.00 C ATOM 277 C TYR A 21 -5.798 -4.027 0.038 1.00 0.00 C ATOM 278 O TYR A 21 -6.860 -4.656 0.001 1.00 0.00 O ATOM 279 CB TYR A 21 -3.455 -4.698 -0.690 1.00 0.00 C ATOM 280 CG TYR A 21 -3.558 -5.909 0.226 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.770 -7.177 -0.291 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.441 -5.773 1.606 1.00 0.00 C ATOM 283 CE1 TYR A 21 -3.863 -8.281 0.535 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.534 -6.873 2.440 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.744 -8.124 1.900 1.00 0.00 C ATOM 286 OH TYR A 21 -3.836 -9.220 2.726 1.00 0.00 O ATOM 0 H TYR A 21 -4.810 -1.975 -1.024 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.247 -4.701 -1.910 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.899 -4.986 -1.583 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.870 -3.930 -0.184 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.864 -7.305 -1.359 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.275 -4.795 2.032 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.028 -9.262 0.114 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.442 -6.752 3.509 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.729 -8.937 3.658 1.00 0.00 H new ATOM 296 N GLY A 22 -5.416 -3.271 1.060 1.00 0.00 N ATOM 297 CA GLY A 22 -6.208 -3.137 2.273 1.00 0.00 C ATOM 298 C GLY A 22 -5.333 -2.923 3.490 1.00 0.00 C ATOM 299 O GLY A 22 -5.829 -2.919 4.620 1.00 0.00 O ATOM 0 H GLY A 22 -4.549 -2.734 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.897 -2.299 2.168 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.814 -4.032 2.413 1.00 0.00 H new ATOM 303 N PHE A 23 -4.023 -2.742 3.253 1.00 0.00 N ATOM 304 CA PHE A 23 -3.069 -2.537 4.333 1.00 0.00 C ATOM 305 C PHE A 23 -2.155 -1.335 4.076 1.00 0.00 C ATOM 306 O PHE A 23 -1.762 -1.057 2.933 1.00 0.00 O ATOM 307 CB PHE A 23 -2.210 -3.793 4.544 1.00 0.00 C ATOM 308 CG PHE A 23 -1.823 -4.058 5.984 1.00 0.00 C ATOM 309 CD1 PHE A 23 -2.221 -5.232 6.607 1.00 0.00 C ATOM 310 CD2 PHE A 23 -1.067 -3.145 6.713 1.00 0.00 C ATOM 311 CE1 PHE A 23 -1.877 -5.489 7.921 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.721 -3.399 8.026 1.00 0.00 C ATOM 313 CZ PHE A 23 -1.126 -4.573 8.631 1.00 0.00 C ATOM 0 H PHE A 23 -3.610 -2.735 2.320 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.651 -2.335 5.232 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.754 -4.657 4.163 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.302 -3.700 3.949 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.807 -5.954 6.058 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.746 -2.225 6.246 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.196 -6.407 8.393 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.134 -2.680 8.579 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.856 -4.774 9.657 1.00 0.00 H new ATOM 323 N CYS A 24 -1.859 -0.621 5.165 1.00 0.00 N ATOM 324 CA CYS A 24 -0.967 0.535 5.153 1.00 0.00 C ATOM 325 C CYS A 24 0.015 0.426 6.328 1.00 0.00 C ATOM 326 O CYS A 24 -0.323 -0.152 7.366 1.00 0.00 O ATOM 327 CB CYS A 24 -1.795 1.823 5.220 1.00 0.00 C ATOM 328 SG CYS A 24 -0.832 3.363 5.389 1.00 0.00 S ATOM 0 H CYS A 24 -2.237 -0.834 6.088 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.389 0.560 4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.403 1.892 4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.482 1.750 6.063 1.00 0.00 H new ATOM 333 N GLY A 25 1.222 0.985 6.161 1.00 0.00 N ATOM 334 CA GLY A 25 2.242 0.900 7.201 1.00 0.00 C ATOM 335 C GLY A 25 3.638 1.192 6.675 1.00 0.00 C ATOM 336 O GLY A 25 3.860 2.226 6.045 1.00 0.00 O ATOM 0 H GLY A 25 1.508 1.494 5.324 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.003 1.605 7.998 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.225 -0.097 7.641 1.00 0.00 H new ATOM 340 N SER A 26 4.580 0.268 6.924 1.00 0.00 N ATOM 341 CA SER A 26 5.974 0.443 6.486 1.00 0.00 C ATOM 342 C SER A 26 6.591 -0.838 5.922 1.00 0.00 C ATOM 343 O SER A 26 7.576 -0.775 5.180 1.00 0.00 O ATOM 344 CB SER A 26 6.831 0.926 7.651 1.00 0.00 C ATOM 345 OG SER A 26 6.443 2.222 8.074 1.00 0.00 O ATOM 0 H SER A 26 4.403 -0.603 7.424 1.00 0.00 H new ATOM 0 HA SER A 26 5.953 1.182 5.685 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.743 0.228 8.484 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.880 0.937 7.354 1.00 0.00 H new ATOM 0 HG SER A 26 7.009 2.505 8.823 1.00 0.00 H new ATOM 351 N THR A 27 6.012 -1.991 6.274 1.00 0.00 N ATOM 352 CA THR A 27 6.510 -3.306 5.826 1.00 0.00 C ATOM 353 C THR A 27 6.486 -3.430 4.286 1.00 0.00 C ATOM 354 O THR A 27 5.845 -2.628 3.600 1.00 0.00 O ATOM 355 CB THR A 27 5.689 -4.450 6.476 1.00 0.00 C ATOM 356 OG1 THR A 27 5.341 -4.100 7.822 1.00 0.00 O ATOM 357 CG2 THR A 27 6.457 -5.771 6.495 1.00 0.00 C ATOM 0 H THR A 27 5.189 -2.045 6.874 1.00 0.00 H new ATOM 0 HA THR A 27 7.548 -3.392 6.148 1.00 0.00 H new ATOM 0 HB THR A 27 4.792 -4.583 5.871 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.368 -4.139 7.929 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.843 -6.542 6.959 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.699 -6.066 5.474 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.378 -5.648 7.065 1.00 0.00 H new ATOM 365 N SER A 28 7.191 -4.447 3.767 1.00 0.00 N ATOM 366 CA SER A 28 7.306 -4.689 2.323 1.00 0.00 C ATOM 367 C SER A 28 6.075 -5.400 1.730 1.00 0.00 C ATOM 368 O SER A 28 6.180 -6.460 1.099 1.00 0.00 O ATOM 369 CB SER A 28 8.567 -5.497 2.045 1.00 0.00 C ATOM 370 OG SER A 28 9.733 -4.768 2.391 1.00 0.00 O ATOM 0 H SER A 28 7.697 -5.124 4.338 1.00 0.00 H new ATOM 0 HA SER A 28 7.364 -3.716 1.834 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.537 -6.428 2.611 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.604 -5.766 0.989 1.00 0.00 H new ATOM 0 HG SER A 28 10.526 -5.312 2.204 1.00 0.00 H new ATOM 376 N GLU A 29 4.911 -4.792 1.945 1.00 0.00 N ATOM 377 CA GLU A 29 3.631 -5.297 1.428 1.00 0.00 C ATOM 378 C GLU A 29 2.726 -4.109 1.144 1.00 0.00 C ATOM 379 O GLU A 29 2.038 -4.054 0.120 1.00 0.00 O ATOM 380 CB GLU A 29 2.953 -6.263 2.420 1.00 0.00 C ATOM 381 CG GLU A 29 3.627 -7.629 2.529 1.00 0.00 C ATOM 382 CD GLU A 29 3.277 -8.557 1.378 1.00 0.00 C ATOM 383 OE1 GLU A 29 4.001 -8.540 0.361 1.00 0.00 O ATOM 384 OE2 GLU A 29 2.280 -9.299 1.495 1.00 0.00 O ATOM 0 H GLU A 29 4.823 -3.931 2.485 1.00 0.00 H new ATOM 0 HA GLU A 29 3.817 -5.861 0.514 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.937 -5.799 3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.916 -6.406 2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.708 -7.493 2.563 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.335 -8.098 3.469 1.00 0.00 H new ATOM 391 N TYR A 30 2.752 -3.169 2.085 1.00 0.00 N ATOM 392 CA TYR A 30 1.999 -1.922 2.001 1.00 0.00 C ATOM 393 C TYR A 30 2.905 -0.825 1.458 1.00 0.00 C ATOM 394 O TYR A 30 2.455 0.089 0.760 1.00 0.00 O ATOM 395 CB TYR A 30 1.443 -1.505 3.375 1.00 0.00 C ATOM 396 CG TYR A 30 1.787 -2.443 4.537 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.368 -3.777 4.553 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.515 -1.983 5.624 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.666 -4.609 5.614 1.00 0.00 C ATOM 400 CE2 TYR A 30 2.818 -2.811 6.687 1.00 0.00 C ATOM 401 CZ TYR A 30 2.389 -4.121 6.679 1.00 0.00 C ATOM 402 OH TYR A 30 2.688 -4.946 7.738 1.00 0.00 O ATOM 0 H TYR A 30 3.304 -3.254 2.938 1.00 0.00 H new ATOM 0 HA TYR A 30 1.153 -2.076 1.331 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.817 -0.509 3.612 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.358 -1.429 3.301 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.800 -4.164 3.720 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.852 -0.957 5.640 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.334 -5.637 5.608 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.389 -2.433 7.522 1.00 0.00 H new ATOM 0 HH TYR A 30 2.766 -5.870 7.421 1.00 0.00 H new ATOM 412 N CYS A 31 4.190 -0.944 1.800 1.00 0.00 N ATOM 413 CA CYS A 31 5.216 -0.015 1.358 1.00 0.00 C ATOM 414 C CYS A 31 6.219 -0.756 0.485 1.00 0.00 C ATOM 415 O CYS A 31 7.257 -1.237 0.959 1.00 0.00 O ATOM 416 CB CYS A 31 5.901 0.650 2.560 1.00 0.00 C ATOM 417 SG CYS A 31 4.914 1.970 3.332 1.00 0.00 S ATOM 0 H CYS A 31 4.543 -1.694 2.395 1.00 0.00 H new ATOM 0 HA CYS A 31 4.758 0.780 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.120 -0.112 3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.856 1.065 2.238 1.00 0.00 H new ATOM 422 N SER A 32 5.879 -0.865 -0.803 1.00 0.00 N ATOM 423 CA SER A 32 6.717 -1.571 -1.769 1.00 0.00 C ATOM 424 C SER A 32 7.814 -0.682 -2.353 1.00 0.00 C ATOM 425 O SER A 32 7.540 0.394 -2.894 1.00 0.00 O ATOM 426 CB SER A 32 5.848 -2.129 -2.891 1.00 0.00 C ATOM 427 OG SER A 32 5.334 -3.406 -2.557 1.00 0.00 O ATOM 0 H SER A 32 5.026 -0.471 -1.199 1.00 0.00 H new ATOM 0 HA SER A 32 7.212 -2.384 -1.238 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.024 -1.444 -3.091 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.434 -2.199 -3.807 1.00 0.00 H new ATOM 0 HG SER A 32 4.635 -3.655 -3.197 1.00 0.00 H new ATOM 433 N ARG A 33 9.057 -1.155 -2.223 1.00 0.00 N ATOM 434 CA ARG A 33 10.230 -0.448 -2.746 1.00 0.00 C ATOM 435 C ARG A 33 10.669 -1.057 -4.081 1.00 0.00 C ATOM 436 O ARG A 33 11.185 -0.357 -4.957 1.00 0.00 O ATOM 437 CB ARG A 33 11.393 -0.456 -1.727 1.00 0.00 C ATOM 438 CG ARG A 33 11.759 -1.833 -1.160 1.00 0.00 C ATOM 439 CD ARG A 33 12.929 -1.752 -0.189 1.00 0.00 C ATOM 440 NE ARG A 33 12.547 -1.155 1.098 1.00 0.00 N ATOM 441 CZ ARG A 33 13.380 -0.970 2.132 1.00 0.00 C ATOM 442 NH1 ARG A 33 14.660 -1.330 2.058 1.00 0.00 N ATOM 443 NH2 ARG A 33 12.925 -0.420 3.250 1.00 0.00 N ATOM 0 H ARG A 33 9.278 -2.034 -1.755 1.00 0.00 H new ATOM 0 HA ARG A 33 9.950 0.592 -2.915 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.276 -0.032 -2.205 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.132 0.202 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.894 -2.258 -0.652 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.012 -2.507 -1.978 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.327 -2.753 -0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.729 -1.163 -0.637 1.00 0.00 H new ATOM 0 HE ARG A 33 11.577 -0.860 1.213 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.022 -1.755 1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.279 -1.181 2.855 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.946 -0.141 3.319 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.554 -0.277 4.040 1.00 0.00 H new ATOM 457 N ALA A 34 10.451 -2.368 -4.209 1.00 0.00 N ATOM 458 CA ALA A 34 10.791 -3.114 -5.420 1.00 0.00 C ATOM 459 C ALA A 34 9.547 -3.375 -6.269 1.00 0.00 C ATOM 460 O ALA A 34 9.634 -3.474 -7.496 1.00 0.00 O ATOM 461 CB ALA A 34 11.474 -4.426 -5.061 1.00 0.00 C ATOM 0 H ALA A 34 10.034 -2.941 -3.475 1.00 0.00 H new ATOM 0 HA ALA A 34 11.482 -2.510 -6.008 1.00 0.00 H new ATOM 0 HB1 ALA A 34 11.721 -4.969 -5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.388 -4.220 -4.503 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.804 -5.030 -4.449 1.00 0.00 H new ATOM 467 N ASN A 35 8.396 -3.483 -5.596 1.00 0.00 N ATOM 468 CA ASN A 35 7.111 -3.721 -6.262 1.00 0.00 C ATOM 469 C ASN A 35 6.373 -2.401 -6.532 1.00 0.00 C ATOM 470 O ASN A 35 5.452 -2.360 -7.354 1.00 0.00 O ATOM 471 CB ASN A 35 6.239 -4.673 -5.429 1.00 0.00 C ATOM 472 CG ASN A 35 6.734 -6.105 -5.482 1.00 0.00 C ATOM 473 OD1 ASN A 35 6.330 -6.882 -6.348 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.613 -6.462 -4.553 1.00 0.00 N ATOM 0 H ASN A 35 8.329 -3.408 -4.581 1.00 0.00 H new ATOM 0 HA ASN A 35 7.313 -4.192 -7.224 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.224 -4.335 -4.393 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.212 -4.633 -5.792 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.981 -7.413 -4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.920 -5.785 -3.855 1.00 0.00 H new ATOM 481 N GLY A 36 6.788 -1.332 -5.832 1.00 0.00 N ATOM 482 CA GLY A 36 6.191 -0.012 -6.014 1.00 0.00 C ATOM 483 C GLY A 36 5.059 0.285 -5.046 1.00 0.00 C ATOM 484 O GLY A 36 4.036 -0.406 -5.051 1.00 0.00 O ATOM 0 H GLY A 36 7.534 -1.363 -5.137 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.965 0.746 -5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.816 0.070 -7.034 1.00 0.00 H new ATOM 488 N CYS A 37 5.249 1.322 -4.213 1.00 0.00 N ATOM 489 CA CYS A 37 4.235 1.747 -3.234 1.00 0.00 C ATOM 490 C CYS A 37 3.240 2.718 -3.888 1.00 0.00 C ATOM 491 O CYS A 37 3.456 3.146 -5.029 1.00 0.00 O ATOM 492 CB CYS A 37 4.905 2.380 -1.999 1.00 0.00 C ATOM 493 SG CYS A 37 6.339 3.439 -2.371 1.00 0.00 S ATOM 0 H CYS A 37 6.100 1.884 -4.199 1.00 0.00 H new ATOM 0 HA CYS A 37 3.682 0.870 -2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.163 2.972 -1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.223 1.583 -1.327 1.00 0.00 H new ATOM 498 N GLN A 38 2.157 3.069 -3.177 1.00 0.00 N ATOM 499 CA GLN A 38 1.131 3.950 -3.743 1.00 0.00 C ATOM 500 C GLN A 38 1.033 5.278 -2.992 1.00 0.00 C ATOM 501 O GLN A 38 1.167 6.346 -3.597 1.00 0.00 O ATOM 502 CB GLN A 38 -0.236 3.238 -3.748 1.00 0.00 C ATOM 503 CG GLN A 38 -0.175 1.769 -4.164 1.00 0.00 C ATOM 504 CD GLN A 38 -0.036 1.579 -5.665 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.029 1.485 -6.386 1.00 0.00 O ATOM 506 NE2 GLN A 38 1.202 1.521 -6.142 1.00 0.00 N ATOM 0 H GLN A 38 1.973 2.760 -2.223 1.00 0.00 H new ATOM 0 HA GLN A 38 1.425 4.178 -4.768 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.671 3.304 -2.751 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.907 3.768 -4.424 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.667 1.291 -3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.078 1.263 -3.822 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.997 1.603 -5.508 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.358 1.394 -7.142 1.00 0.00 H new ATOM 515 N SER A 39 0.800 5.201 -1.677 1.00 0.00 N ATOM 516 CA SER A 39 0.669 6.384 -0.824 1.00 0.00 C ATOM 517 C SER A 39 2.032 7.026 -0.518 1.00 0.00 C ATOM 518 O SER A 39 3.057 6.594 -1.054 1.00 0.00 O ATOM 519 CB SER A 39 -0.053 5.980 0.459 1.00 0.00 C ATOM 520 OG SER A 39 -1.446 6.220 0.359 1.00 0.00 O ATOM 0 H SER A 39 0.697 4.318 -1.177 1.00 0.00 H new ATOM 0 HA SER A 39 0.088 7.140 -1.352 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.123 4.924 0.662 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.356 6.539 1.301 1.00 0.00 H new ATOM 0 HG SER A 39 -1.603 7.174 0.201 1.00 0.00 H new ATOM 526 N ASN A 40 2.030 8.067 0.342 1.00 0.00 N ATOM 527 CA ASN A 40 3.253 8.792 0.722 1.00 0.00 C ATOM 528 C ASN A 40 4.278 7.861 1.392 1.00 0.00 C ATOM 529 O ASN A 40 4.283 7.674 2.615 1.00 0.00 O ATOM 530 CB ASN A 40 2.902 9.973 1.640 1.00 0.00 C ATOM 531 CG ASN A 40 3.915 11.102 1.559 1.00 0.00 C ATOM 532 OD1 ASN A 40 3.780 12.015 0.743 1.00 0.00 O ATOM 533 ND2 ASN A 40 4.935 11.045 2.407 1.00 0.00 N ATOM 0 H ASN A 40 1.185 8.424 0.788 1.00 0.00 H new ATOM 0 HA ASN A 40 3.714 9.178 -0.187 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.917 10.355 1.373 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.839 9.621 2.670 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.646 11.776 2.399 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.007 10.270 3.066 1.00 0.00 H new ATOM 540 N CYS A 41 5.121 7.265 0.550 1.00 0.00 N ATOM 541 CA CYS A 41 6.165 6.344 0.995 1.00 0.00 C ATOM 542 C CYS A 41 7.549 6.950 0.777 1.00 0.00 C ATOM 543 O CYS A 41 7.792 7.607 -0.239 1.00 0.00 O ATOM 544 CB CYS A 41 6.044 5.020 0.229 1.00 0.00 C ATOM 545 SG CYS A 41 5.839 5.239 -1.573 1.00 0.00 S ATOM 0 H CYS A 41 5.099 7.407 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 41 6.037 6.159 2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.934 4.419 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.194 4.460 0.618 1.00 0.00 H new ATOM 550 N ARG A 42 8.457 6.722 1.752 1.00 0.00 N ATOM 551 CA ARG A 42 9.854 7.231 1.717 1.00 0.00 C ATOM 552 C ARG A 42 9.929 8.774 1.755 1.00 0.00 C ATOM 553 O ARG A 42 10.996 9.358 1.532 1.00 0.00 O ATOM 554 CB ARG A 42 10.619 6.685 0.487 1.00 0.00 C ATOM 555 CG ARG A 42 11.266 5.313 0.693 1.00 0.00 C ATOM 556 CD ARG A 42 10.267 4.164 0.562 1.00 0.00 C ATOM 557 NE ARG A 42 9.426 4.021 1.756 1.00 0.00 N ATOM 558 CZ ARG A 42 8.849 2.879 2.152 1.00 0.00 C ATOM 559 NH1 ARG A 42 9.004 1.752 1.459 1.00 0.00 N ATOM 560 NH2 ARG A 42 8.108 2.867 3.252 1.00 0.00 N ATOM 0 H ARG A 42 8.245 6.179 2.589 1.00 0.00 H new ATOM 0 HA ARG A 42 10.335 6.863 2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.929 6.624 -0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.395 7.400 0.212 1.00 0.00 H new ATOM 0 HG2 ARG A 42 12.065 5.179 -0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 42 11.727 5.278 1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.633 4.334 -0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.807 3.234 0.387 1.00 0.00 H new ATOM 0 HE ARG A 42 9.269 4.852 2.326 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.570 1.749 0.611 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.557 0.892 1.777 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.981 3.724 3.790 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.666 2.001 3.559 1.00 0.00 H new ATOM 574 N GLY A 43 8.794 9.418 2.061 1.00 0.00 N ATOM 575 CA GLY A 43 8.741 10.873 2.128 1.00 0.00 C ATOM 576 C GLY A 43 8.089 11.488 0.905 1.00 0.00 C ATOM 577 O GLY A 43 8.467 12.620 0.538 1.00 0.00 O ATOM 578 OXT GLY A 43 7.200 10.839 0.314 1.00 0.00 O ATOM 0 H GLY A 43 7.909 8.952 2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.189 11.172 3.019 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.752 11.266 2.233 1.00 0.00 H new TER 582 GLY A 43