USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.583 X(o=-0.58,f=-0.71) USER MOD Single : A 7 ASN : amide:sc= -2.79 K(o=-2.8,f=-7!) USER MOD Single : A 11 ASN : amide:sc= -0.0251 X(o=-0.025,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0383 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 153:sc= -0.0532 (180deg=-0.392) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 41:sc= 1.23 USER MOD Single : A 32 SER OG : rot -109:sc= 1.41 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.252 -5.695 13.410 1.00 0.00 N ATOM 2 CA GLY A 1 4.095 -6.134 12.580 1.00 0.00 C ATOM 3 C GLY A 1 4.595 -6.980 11.406 1.00 0.00 C ATOM 4 O GLY A 1 4.081 -8.048 11.138 1.00 0.00 O ATOM 0 H1 GLY A 1 4.910 -5.121 14.207 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.754 -6.530 13.775 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.901 -5.128 12.828 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.398 -6.712 13.187 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.550 -5.266 12.209 1.00 0.00 H new ATOM 9 N GLY A 2 5.589 -6.507 10.701 1.00 0.00 N ATOM 10 CA GLY A 2 6.119 -7.275 9.536 1.00 0.00 C ATOM 11 C GLY A 2 5.485 -6.729 8.254 1.00 0.00 C ATOM 12 O GLY A 2 4.300 -6.880 8.033 1.00 0.00 O ATOM 0 H GLY A 2 6.058 -5.619 10.882 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.204 -7.186 9.488 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.891 -8.335 9.648 1.00 0.00 H new ATOM 16 N CYS A 3 6.251 -6.085 7.412 1.00 0.00 N ATOM 17 CA CYS A 3 5.662 -5.522 6.159 1.00 0.00 C ATOM 18 C CYS A 3 4.355 -4.813 6.514 1.00 0.00 C ATOM 19 O CYS A 3 4.072 -4.556 7.667 1.00 0.00 O ATOM 20 CB CYS A 3 5.375 -6.654 5.154 1.00 0.00 C ATOM 21 SG CYS A 3 6.281 -8.153 5.620 1.00 0.00 S ATOM 0 H CYS A 3 7.251 -5.925 7.535 1.00 0.00 H new ATOM 0 HA CYS A 3 6.363 -4.821 5.706 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.305 -6.862 5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.666 -6.342 4.151 1.00 0.00 H new ATOM 26 N LEU A 4 3.551 -4.506 5.539 1.00 0.00 N ATOM 27 CA LEU A 4 2.264 -3.831 5.825 1.00 0.00 C ATOM 28 C LEU A 4 1.163 -4.903 5.939 1.00 0.00 C ATOM 29 O LEU A 4 0.905 -5.607 4.991 1.00 0.00 O ATOM 30 CB LEU A 4 1.913 -2.869 4.666 1.00 0.00 C ATOM 31 CG LEU A 4 1.954 -1.390 5.112 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.390 -1.212 6.525 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.396 -0.884 5.072 1.00 0.00 C ATOM 0 H LEU A 4 3.733 -4.695 4.553 1.00 0.00 H new ATOM 0 HA LEU A 4 2.342 -3.265 6.753 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.613 -3.020 3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.919 -3.106 4.286 1.00 0.00 H new ATOM 0 HG LEU A 4 1.334 -0.814 4.425 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.435 -0.159 6.805 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.354 -1.550 6.548 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.979 -1.800 7.229 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.424 0.159 5.387 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.010 -1.483 5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.783 -0.967 4.056 1.00 0.00 H new ATOM 45 N PRO A 5 0.510 -5.041 7.072 1.00 0.00 N ATOM 46 CA PRO A 5 -0.573 -6.062 7.232 1.00 0.00 C ATOM 47 C PRO A 5 -1.706 -5.888 6.201 1.00 0.00 C ATOM 48 O PRO A 5 -1.826 -4.870 5.551 1.00 0.00 O ATOM 49 CB PRO A 5 -1.086 -5.848 8.662 1.00 0.00 C ATOM 50 CG PRO A 5 0.030 -5.153 9.370 1.00 0.00 C ATOM 51 CD PRO A 5 0.717 -4.281 8.319 1.00 0.00 C ATOM 0 HA PRO A 5 -0.199 -7.072 7.063 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.995 -5.246 8.670 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.328 -6.797 9.141 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.348 -4.547 10.194 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.729 -5.872 9.798 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.272 -3.288 8.265 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.776 -4.144 8.537 1.00 0.00 H new ATOM 59 N HIS A 6 -2.503 -6.907 6.026 1.00 0.00 N ATOM 60 CA HIS A 6 -3.611 -6.870 5.016 1.00 0.00 C ATOM 61 C HIS A 6 -4.363 -5.526 5.006 1.00 0.00 C ATOM 62 O HIS A 6 -4.652 -4.941 6.029 1.00 0.00 O ATOM 63 CB HIS A 6 -4.609 -7.988 5.331 1.00 0.00 C ATOM 64 CG HIS A 6 -5.857 -7.803 4.503 1.00 0.00 C ATOM 65 ND1 HIS A 6 -7.099 -7.566 5.079 1.00 0.00 N ATOM 66 CD2 HIS A 6 -6.070 -7.806 3.143 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.993 -7.439 4.080 1.00 0.00 C ATOM 68 NE2 HIS A 6 -7.418 -7.577 2.885 1.00 0.00 N ATOM 0 H HIS A 6 -2.435 -7.781 6.548 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.159 -7.003 4.033 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.161 -8.959 5.119 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.860 -7.977 6.392 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.309 -7.962 2.393 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -9.046 -7.249 4.228 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -7.871 -7.525 1.973 1.00 0.00 H new ATOM 76 N ASN A 7 -4.697 -5.070 3.822 1.00 0.00 N ATOM 77 CA ASN A 7 -5.462 -3.794 3.638 1.00 0.00 C ATOM 78 C ASN A 7 -5.061 -2.738 4.662 1.00 0.00 C ATOM 79 O ASN A 7 -5.883 -1.964 5.108 1.00 0.00 O ATOM 80 CB ASN A 7 -6.966 -4.062 3.755 1.00 0.00 C ATOM 81 CG ASN A 7 -7.737 -2.902 3.120 1.00 0.00 C ATOM 82 OD1 ASN A 7 -7.340 -2.386 2.092 1.00 0.00 O ATOM 83 ND2 ASN A 7 -8.824 -2.459 3.695 1.00 0.00 N ATOM 0 H ASN A 7 -4.464 -5.544 2.949 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.224 -3.414 2.645 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.220 -4.998 3.258 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.247 -4.171 4.802 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.339 -1.681 3.282 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.157 -2.891 4.557 1.00 0.00 H new ATOM 90 N ARG A 8 -3.815 -2.665 5.022 1.00 0.00 N ATOM 91 CA ARG A 8 -3.407 -1.612 5.993 1.00 0.00 C ATOM 92 C ARG A 8 -3.102 -0.347 5.193 1.00 0.00 C ATOM 93 O ARG A 8 -2.956 -0.397 3.990 1.00 0.00 O ATOM 94 CB ARG A 8 -2.164 -2.063 6.756 1.00 0.00 C ATOM 95 CG ARG A 8 -2.087 -1.355 8.119 1.00 0.00 C ATOM 96 CD ARG A 8 -2.519 -2.337 9.210 1.00 0.00 C ATOM 97 NE ARG A 8 -2.504 -1.670 10.535 1.00 0.00 N ATOM 98 CZ ARG A 8 -2.717 -2.374 11.613 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.935 -3.658 11.524 1.00 0.00 N ATOM 100 NH2 ARG A 8 -2.705 -1.794 12.779 1.00 0.00 N ATOM 0 H ARG A 8 -3.069 -3.278 4.694 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.200 -1.425 6.717 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.190 -3.143 6.901 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.271 -1.841 6.172 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.072 -1.006 8.306 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.732 -0.477 8.125 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.519 -2.713 8.995 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.850 -3.198 9.220 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.328 -0.668 10.603 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.939 -4.113 10.611 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.101 -4.207 12.368 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.529 -0.792 12.848 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.871 -2.342 13.623 1.00 0.00 H new ATOM 114 N PHE A 9 -3.007 0.782 5.825 1.00 0.00 N ATOM 115 CA PHE A 9 -2.719 2.020 5.051 1.00 0.00 C ATOM 116 C PHE A 9 -1.339 1.889 4.408 1.00 0.00 C ATOM 117 O PHE A 9 -0.353 2.383 4.917 1.00 0.00 O ATOM 118 CB PHE A 9 -2.732 3.220 5.995 1.00 0.00 C ATOM 119 CG PHE A 9 -4.022 3.227 6.780 1.00 0.00 C ATOM 120 CD1 PHE A 9 -4.100 2.541 8.000 1.00 0.00 C ATOM 121 CD2 PHE A 9 -5.141 3.909 6.290 1.00 0.00 C ATOM 122 CE1 PHE A 9 -5.295 2.540 8.728 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.337 3.907 7.019 1.00 0.00 C ATOM 124 CZ PHE A 9 -6.414 3.224 8.238 1.00 0.00 C ATOM 0 H PHE A 9 -3.114 0.905 6.832 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.474 2.162 4.278 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.881 3.172 6.674 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.634 4.145 5.427 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.237 2.013 8.378 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.083 4.437 5.350 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.354 2.012 9.668 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.201 4.433 6.640 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.336 3.225 8.800 1.00 0.00 H new ATOM 134 N CYS A 10 -1.264 1.212 3.294 1.00 0.00 N ATOM 135 CA CYS A 10 0.045 1.025 2.608 1.00 0.00 C ATOM 136 C CYS A 10 0.246 2.106 1.549 1.00 0.00 C ATOM 137 O CYS A 10 -0.660 2.833 1.202 1.00 0.00 O ATOM 138 CB CYS A 10 0.072 -0.358 1.939 1.00 0.00 C ATOM 139 SG CYS A 10 1.166 -0.335 0.502 1.00 0.00 S ATOM 0 H CYS A 10 -2.060 0.778 2.827 1.00 0.00 H new ATOM 0 HA CYS A 10 0.847 1.098 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.413 -1.108 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.935 -0.642 1.634 1.00 0.00 H new ATOM 144 N ASN A 11 1.435 2.185 1.025 1.00 0.00 N ATOM 145 CA ASN A 11 1.740 3.185 -0.042 1.00 0.00 C ATOM 146 C ASN A 11 2.480 2.482 -1.177 1.00 0.00 C ATOM 147 O ASN A 11 1.908 1.724 -1.932 1.00 0.00 O ATOM 148 CB ASN A 11 2.620 4.307 0.518 1.00 0.00 C ATOM 149 CG ASN A 11 1.765 5.257 1.358 1.00 0.00 C ATOM 150 OD1 ASN A 11 1.921 5.332 2.560 1.00 0.00 O ATOM 151 ND2 ASN A 11 0.862 5.994 0.768 1.00 0.00 N ATOM 0 H ASN A 11 2.221 1.593 1.292 1.00 0.00 H new ATOM 0 HA ASN A 11 0.809 3.618 -0.408 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.420 3.886 1.127 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.094 4.853 -0.298 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.287 6.633 1.317 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.732 5.930 -0.242 1.00 0.00 H new ATOM 158 N ALA A 12 3.751 2.731 -1.287 1.00 0.00 N ATOM 159 CA ALA A 12 4.567 2.091 -2.357 1.00 0.00 C ATOM 160 C ALA A 12 5.825 2.931 -2.568 1.00 0.00 C ATOM 161 O ALA A 12 6.934 2.442 -2.487 1.00 0.00 O ATOM 162 CB ALA A 12 3.768 2.023 -3.666 1.00 0.00 C ATOM 0 H ALA A 12 4.269 3.360 -0.673 1.00 0.00 H new ATOM 0 HA ALA A 12 4.832 1.076 -2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.376 1.553 -4.439 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.863 1.436 -3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.497 3.031 -3.980 1.00 0.00 H new ATOM 168 N LEU A 13 5.658 4.197 -2.834 1.00 0.00 N ATOM 169 CA LEU A 13 6.838 5.080 -3.045 1.00 0.00 C ATOM 170 C LEU A 13 7.159 5.821 -1.746 1.00 0.00 C ATOM 171 O LEU A 13 8.147 6.521 -1.651 1.00 0.00 O ATOM 172 CB LEU A 13 6.526 6.094 -4.151 1.00 0.00 C ATOM 173 CG LEU A 13 7.785 6.941 -4.454 1.00 0.00 C ATOM 174 CD1 LEU A 13 8.043 6.978 -5.968 1.00 0.00 C ATOM 175 CD2 LEU A 13 7.614 8.383 -3.929 1.00 0.00 C ATOM 0 H LEU A 13 4.752 4.659 -2.914 1.00 0.00 H new ATOM 0 HA LEU A 13 7.697 4.476 -3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.200 5.575 -5.052 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.706 6.742 -3.842 1.00 0.00 H new ATOM 0 HG LEU A 13 8.634 6.480 -3.949 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.931 7.576 -6.171 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.197 5.964 -6.336 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.184 7.420 -6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.511 8.960 -4.153 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.754 8.847 -4.412 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.456 8.361 -2.851 1.00 0.00 H new ATOM 187 N SER A 14 6.329 5.679 -0.742 1.00 0.00 N ATOM 188 CA SER A 14 6.594 6.387 0.547 1.00 0.00 C ATOM 189 C SER A 14 6.208 5.490 1.726 1.00 0.00 C ATOM 190 O SER A 14 5.071 5.091 1.870 1.00 0.00 O ATOM 191 CB SER A 14 5.774 7.681 0.598 1.00 0.00 C ATOM 192 OG SER A 14 5.540 8.145 -0.725 1.00 0.00 O ATOM 0 H SER A 14 5.485 5.107 -0.759 1.00 0.00 H new ATOM 0 HA SER A 14 7.656 6.624 0.612 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.826 7.504 1.106 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.306 8.439 1.172 1.00 0.00 H new ATOM 0 HG SER A 14 5.014 8.972 -0.694 1.00 0.00 H new ATOM 198 N GLY A 15 7.146 5.183 2.579 1.00 0.00 N ATOM 199 CA GLY A 15 6.838 4.326 3.754 1.00 0.00 C ATOM 200 C GLY A 15 6.890 2.853 3.343 1.00 0.00 C ATOM 201 O GLY A 15 6.864 2.526 2.174 1.00 0.00 O ATOM 0 H GLY A 15 8.116 5.491 2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.554 4.516 4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.851 4.570 4.146 1.00 0.00 H new ATOM 205 N PRO A 16 6.945 1.970 4.304 1.00 0.00 N ATOM 206 CA PRO A 16 6.984 0.502 4.046 1.00 0.00 C ATOM 207 C PRO A 16 5.864 0.061 3.101 1.00 0.00 C ATOM 208 O PRO A 16 4.973 0.822 2.779 1.00 0.00 O ATOM 209 CB PRO A 16 6.792 -0.121 5.429 1.00 0.00 C ATOM 210 CG PRO A 16 7.264 0.909 6.391 1.00 0.00 C ATOM 211 CD PRO A 16 6.980 2.268 5.746 1.00 0.00 C ATOM 0 HA PRO A 16 7.913 0.198 3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.746 -0.374 5.605 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.364 -1.043 5.528 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.745 0.816 7.345 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.328 0.791 6.595 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.034 2.685 6.092 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.756 2.995 5.986 1.00 0.00 H new ATOM 219 N ARG A 17 5.908 -1.162 2.653 1.00 0.00 N ATOM 220 CA ARG A 17 4.863 -1.669 1.730 1.00 0.00 C ATOM 221 C ARG A 17 4.467 -3.093 2.129 1.00 0.00 C ATOM 222 O ARG A 17 5.085 -3.695 2.987 1.00 0.00 O ATOM 223 CB ARG A 17 5.384 -1.650 0.289 1.00 0.00 C ATOM 224 CG ARG A 17 6.497 -2.710 0.101 1.00 0.00 C ATOM 225 CD ARG A 17 6.241 -3.568 -1.158 1.00 0.00 C ATOM 226 NE ARG A 17 4.927 -3.220 -1.771 1.00 0.00 N ATOM 227 CZ ARG A 17 4.731 -3.401 -3.046 1.00 0.00 C ATOM 228 NH1 ARG A 17 5.657 -3.959 -3.776 1.00 0.00 N ATOM 229 NH2 ARG A 17 3.602 -3.036 -3.587 1.00 0.00 N ATOM 0 H ARG A 17 6.634 -1.838 2.892 1.00 0.00 H new ATOM 0 HA ARG A 17 3.985 -1.026 1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.565 -1.847 -0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.772 -0.660 0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.464 -2.215 0.017 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.543 -3.353 0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.040 -3.409 -1.882 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.257 -4.625 -0.894 1.00 0.00 H new ATOM 0 HE ARG A 17 4.180 -2.839 -1.190 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.535 -4.254 -3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.503 -4.101 -4.774 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.875 -2.610 -3.012 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.446 -3.177 -4.585 1.00 0.00 H new ATOM 243 N CYS A 18 3.439 -3.643 1.532 1.00 0.00 N ATOM 244 CA CYS A 18 3.033 -5.022 1.920 1.00 0.00 C ATOM 245 C CYS A 18 4.067 -6.042 1.480 1.00 0.00 C ATOM 246 O CYS A 18 4.804 -5.851 0.533 1.00 0.00 O ATOM 247 CB CYS A 18 1.683 -5.413 1.315 1.00 0.00 C ATOM 248 SG CYS A 18 0.610 -5.999 2.658 1.00 0.00 S ATOM 0 H CYS A 18 2.874 -3.203 0.805 1.00 0.00 H new ATOM 0 HA CYS A 18 2.951 -5.020 3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.230 -4.559 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.814 -6.193 0.565 1.00 0.00 H new ATOM 253 N CYS A 19 4.103 -7.136 2.173 1.00 0.00 N ATOM 254 CA CYS A 19 5.058 -8.216 1.840 1.00 0.00 C ATOM 255 C CYS A 19 4.580 -8.962 0.596 1.00 0.00 C ATOM 256 O CYS A 19 3.687 -8.535 -0.119 1.00 0.00 O ATOM 257 CB CYS A 19 5.117 -9.196 3.014 1.00 0.00 C ATOM 258 SG CYS A 19 6.717 -9.049 3.858 1.00 0.00 S ATOM 0 H CYS A 19 3.499 -7.331 2.972 1.00 0.00 H new ATOM 0 HA CYS A 19 6.043 -7.789 1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.307 -8.990 3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.977 -10.216 2.656 1.00 0.00 H new ATOM 263 N SER A 20 5.155 -10.094 0.352 1.00 0.00 N ATOM 264 CA SER A 20 4.728 -10.890 -0.821 1.00 0.00 C ATOM 265 C SER A 20 3.362 -11.489 -0.515 1.00 0.00 C ATOM 266 O SER A 20 3.085 -11.881 0.601 1.00 0.00 O ATOM 267 CB SER A 20 5.739 -12.010 -1.092 1.00 0.00 C ATOM 268 OG SER A 20 5.676 -12.966 -0.041 1.00 0.00 O ATOM 0 H SER A 20 5.902 -10.505 0.912 1.00 0.00 H new ATOM 0 HA SER A 20 4.673 -10.255 -1.705 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.522 -12.488 -2.047 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.745 -11.597 -1.164 1.00 0.00 H new ATOM 0 HG SER A 20 6.320 -13.684 -0.213 1.00 0.00 H new ATOM 274 N GLY A 21 2.506 -11.561 -1.489 1.00 0.00 N ATOM 275 CA GLY A 21 1.159 -12.138 -1.244 1.00 0.00 C ATOM 276 C GLY A 21 0.123 -11.025 -1.079 1.00 0.00 C ATOM 277 O GLY A 21 -1.059 -11.271 -1.216 1.00 0.00 O ATOM 0 H GLY A 21 2.679 -11.246 -2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.877 -12.785 -2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.180 -12.759 -0.349 1.00 0.00 H new ATOM 281 N LEU A 22 0.524 -9.800 -0.794 1.00 0.00 N ATOM 282 CA LEU A 22 -0.503 -8.733 -0.646 1.00 0.00 C ATOM 283 C LEU A 22 -0.207 -7.635 -1.679 1.00 0.00 C ATOM 284 O LEU A 22 0.873 -7.587 -2.232 1.00 0.00 O ATOM 285 CB LEU A 22 -0.464 -8.162 0.772 1.00 0.00 C ATOM 286 CG LEU A 22 0.164 -9.181 1.760 1.00 0.00 C ATOM 287 CD1 LEU A 22 1.678 -8.979 1.827 1.00 0.00 C ATOM 288 CD2 LEU A 22 -0.432 -9.006 3.172 1.00 0.00 C ATOM 0 H LEU A 22 1.492 -9.508 -0.662 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.500 -9.140 -0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.113 -7.237 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.474 -7.910 1.095 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.058 -10.186 1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.111 -9.698 2.523 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.109 -9.127 0.837 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.895 -7.967 2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.021 -9.729 3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.229 -7.997 3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.509 -9.168 3.135 1.00 0.00 H new ATOM 300 N LYS A 23 -1.143 -6.759 -1.962 1.00 0.00 N ATOM 301 CA LYS A 23 -0.875 -5.694 -2.981 1.00 0.00 C ATOM 302 C LYS A 23 -1.341 -4.332 -2.480 1.00 0.00 C ATOM 303 O LYS A 23 -2.351 -4.205 -1.830 1.00 0.00 O ATOM 304 CB LYS A 23 -1.616 -6.006 -4.279 1.00 0.00 C ATOM 305 CG LYS A 23 -0.687 -6.652 -5.326 1.00 0.00 C ATOM 306 CD LYS A 23 -1.134 -6.228 -6.740 1.00 0.00 C ATOM 307 CE LYS A 23 -1.110 -7.429 -7.687 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.177 -8.387 -7.285 1.00 0.00 N ATOM 0 H LYS A 23 -2.070 -6.735 -1.537 1.00 0.00 H new ATOM 0 HA LYS A 23 0.200 -5.670 -3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.450 -6.676 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.040 -5.088 -4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.344 -6.345 -5.152 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.717 -7.738 -5.234 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.139 -5.808 -6.700 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.476 -5.445 -7.117 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.267 -7.101 -8.715 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.135 -7.916 -7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.482 -8.935 -8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.807 -9.034 -6.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.988 -7.862 -6.900 1.00 0.00 H new ATOM 322 N CYS A 24 -0.614 -3.311 -2.812 1.00 0.00 N ATOM 323 CA CYS A 24 -1.013 -1.947 -2.387 1.00 0.00 C ATOM 324 C CYS A 24 -1.955 -1.338 -3.429 1.00 0.00 C ATOM 325 O CYS A 24 -1.539 -0.903 -4.486 1.00 0.00 O ATOM 326 CB CYS A 24 0.238 -1.078 -2.249 1.00 0.00 C ATOM 327 SG CYS A 24 -0.053 0.200 -1.011 1.00 0.00 S ATOM 0 H CYS A 24 0.244 -3.361 -3.362 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.529 -1.998 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.091 -1.692 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.485 -0.622 -3.208 1.00 0.00 H new ATOM 332 N LYS A 25 -3.223 -1.301 -3.132 1.00 0.00 N ATOM 333 CA LYS A 25 -4.205 -0.718 -4.088 1.00 0.00 C ATOM 334 C LYS A 25 -4.406 0.761 -3.768 1.00 0.00 C ATOM 335 O LYS A 25 -4.575 1.137 -2.629 1.00 0.00 O ATOM 336 CB LYS A 25 -5.525 -1.474 -3.970 1.00 0.00 C ATOM 337 CG LYS A 25 -6.720 -0.625 -4.475 1.00 0.00 C ATOM 338 CD LYS A 25 -7.418 -1.338 -5.648 1.00 0.00 C ATOM 339 CE LYS A 25 -8.902 -0.938 -5.725 1.00 0.00 C ATOM 340 NZ LYS A 25 -9.728 -2.173 -5.822 1.00 0.00 N ATOM 0 H LYS A 25 -3.624 -1.652 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.834 -0.808 -5.109 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.467 -2.399 -4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.692 -1.755 -2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.430 -0.463 -3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.370 0.357 -4.793 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.919 -1.083 -6.583 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.334 -2.418 -5.525 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.184 -0.364 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.076 -0.299 -6.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.734 -1.915 -5.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.461 -2.703 -6.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.566 -2.766 -4.983 1.00 0.00 H new ATOM 354 N GLU A 26 -4.392 1.601 -4.764 1.00 0.00 N ATOM 355 CA GLU A 26 -4.585 3.047 -4.523 1.00 0.00 C ATOM 356 C GLU A 26 -6.084 3.379 -4.552 1.00 0.00 C ATOM 357 O GLU A 26 -6.768 3.109 -5.520 1.00 0.00 O ATOM 358 CB GLU A 26 -3.878 3.845 -5.620 1.00 0.00 C ATOM 359 CG GLU A 26 -3.460 5.219 -5.085 1.00 0.00 C ATOM 360 CD GLU A 26 -2.126 5.106 -4.341 1.00 0.00 C ATOM 361 OE1 GLU A 26 -1.427 4.130 -4.560 1.00 0.00 O ATOM 362 OE2 GLU A 26 -1.825 5.999 -3.567 1.00 0.00 O ATOM 0 H GLU A 26 -4.254 1.340 -5.740 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.170 3.307 -3.549 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.001 3.300 -5.969 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.541 3.966 -6.477 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.368 5.927 -5.909 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.228 5.607 -4.416 1.00 0.00 H new ATOM 369 N LEU A 27 -6.598 3.980 -3.513 1.00 0.00 N ATOM 370 CA LEU A 27 -8.043 4.348 -3.491 1.00 0.00 C ATOM 371 C LEU A 27 -8.195 5.797 -3.962 1.00 0.00 C ATOM 372 O LEU A 27 -9.277 6.248 -4.285 1.00 0.00 O ATOM 373 CB LEU A 27 -8.574 4.208 -2.066 1.00 0.00 C ATOM 374 CG LEU A 27 -9.544 3.020 -1.967 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.747 2.614 -0.495 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.896 3.426 -2.575 1.00 0.00 C ATOM 0 H LEU A 27 -6.076 4.233 -2.674 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.608 3.690 -4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.744 4.065 -1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.082 5.126 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.127 2.172 -2.510 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.436 1.771 -0.442 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.789 2.327 -0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.159 3.456 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.591 2.589 -2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.300 4.277 -2.027 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.757 3.701 -3.621 1.00 0.00 H new ATOM 388 N SER A 28 -7.107 6.518 -4.014 1.00 0.00 N ATOM 389 CA SER A 28 -7.159 7.936 -4.475 1.00 0.00 C ATOM 390 C SER A 28 -5.730 8.507 -4.503 1.00 0.00 C ATOM 391 O SER A 28 -4.768 7.771 -4.588 1.00 0.00 O ATOM 392 CB SER A 28 -8.062 8.745 -3.535 1.00 0.00 C ATOM 393 OG SER A 28 -9.383 8.760 -4.053 1.00 0.00 O ATOM 0 H SER A 28 -6.179 6.183 -3.755 1.00 0.00 H new ATOM 0 HA SER A 28 -7.576 7.994 -5.480 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.055 8.305 -2.538 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.686 9.763 -3.437 1.00 0.00 H new ATOM 0 HG SER A 28 -9.604 7.875 -4.411 1.00 0.00 H new ATOM 399 N ILE A 29 -5.574 9.809 -4.446 1.00 0.00 N ATOM 400 CA ILE A 29 -4.201 10.400 -4.484 1.00 0.00 C ATOM 401 C ILE A 29 -3.379 9.964 -3.267 1.00 0.00 C ATOM 402 O ILE A 29 -2.238 9.562 -3.397 1.00 0.00 O ATOM 403 CB ILE A 29 -4.328 11.920 -4.497 1.00 0.00 C ATOM 404 CG1 ILE A 29 -4.665 12.405 -5.913 1.00 0.00 C ATOM 405 CG2 ILE A 29 -3.034 12.587 -4.010 1.00 0.00 C ATOM 406 CD1 ILE A 29 -3.384 12.487 -6.752 1.00 0.00 C ATOM 0 H ILE A 29 -6.335 10.484 -4.375 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.688 10.050 -5.380 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.133 12.200 -3.817 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.375 11.723 -6.382 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.145 13.383 -5.868 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.153 13.670 -4.030 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.819 12.264 -2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.209 12.301 -4.663 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.629 12.832 -7.757 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.689 13.186 -6.287 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.923 11.501 -6.809 1.00 0.00 H new ATOM 418 N TRP A 30 -3.936 10.045 -2.087 1.00 0.00 N ATOM 419 CA TRP A 30 -3.178 9.647 -0.871 1.00 0.00 C ATOM 420 C TRP A 30 -3.899 8.506 -0.158 1.00 0.00 C ATOM 421 O TRP A 30 -3.673 8.249 1.008 1.00 0.00 O ATOM 422 CB TRP A 30 -3.049 10.854 0.065 1.00 0.00 C ATOM 423 CG TRP A 30 -4.091 11.888 -0.239 1.00 0.00 C ATOM 424 CD1 TRP A 30 -3.834 13.209 -0.359 1.00 0.00 C ATOM 425 CD2 TRP A 30 -5.526 11.731 -0.456 1.00 0.00 C ATOM 426 NE1 TRP A 30 -5.012 13.872 -0.644 1.00 0.00 N ATOM 427 CE2 TRP A 30 -6.083 13.006 -0.714 1.00 0.00 C ATOM 428 CE3 TRP A 30 -6.388 10.624 -0.457 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -7.445 13.173 -0.967 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -7.759 10.785 -0.709 1.00 0.00 C ATOM 431 CH2 TRP A 30 -8.286 12.057 -0.966 1.00 0.00 C ATOM 0 H TRP A 30 -4.887 10.371 -1.916 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.183 9.306 -1.159 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.148 10.527 1.100 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.056 11.293 -0.037 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.864 13.672 -0.250 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.081 14.880 -0.785 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.992 9.638 -0.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -7.846 14.157 -1.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.411 9.924 -0.705 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.341 12.175 -1.163 1.00 0.00 H new ATOM 442 N ASP A 31 -4.772 7.826 -0.845 1.00 0.00 N ATOM 443 CA ASP A 31 -5.516 6.708 -0.206 1.00 0.00 C ATOM 444 C ASP A 31 -5.069 5.393 -0.831 1.00 0.00 C ATOM 445 O ASP A 31 -5.412 5.085 -1.950 1.00 0.00 O ATOM 446 CB ASP A 31 -7.011 6.899 -0.456 1.00 0.00 C ATOM 447 CG ASP A 31 -7.817 6.179 0.627 1.00 0.00 C ATOM 448 OD1 ASP A 31 -7.235 5.372 1.334 1.00 0.00 O ATOM 449 OD2 ASP A 31 -9.000 6.454 0.737 1.00 0.00 O ATOM 0 H ASP A 31 -5.003 7.997 -1.824 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.319 6.694 0.866 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.255 7.961 -0.457 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.277 6.509 -1.439 1.00 0.00 H new ATOM 454 N SER A 32 -4.312 4.609 -0.120 1.00 0.00 N ATOM 455 CA SER A 32 -3.859 3.308 -0.686 1.00 0.00 C ATOM 456 C SER A 32 -3.829 2.270 0.432 1.00 0.00 C ATOM 457 O SER A 32 -3.460 2.575 1.548 1.00 0.00 O ATOM 458 CB SER A 32 -2.459 3.467 -1.271 1.00 0.00 C ATOM 459 OG SER A 32 -2.050 2.236 -1.850 1.00 0.00 O ATOM 0 H SER A 32 -3.987 4.810 0.826 1.00 0.00 H new ATOM 0 HA SER A 32 -4.542 2.987 -1.473 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.454 4.256 -2.024 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.758 3.766 -0.491 1.00 0.00 H new ATOM 0 HG SER A 32 -1.347 1.833 -1.299 1.00 0.00 H new ATOM 465 N ARG A 33 -4.217 1.048 0.165 1.00 0.00 N ATOM 466 CA ARG A 33 -4.198 0.029 1.257 1.00 0.00 C ATOM 467 C ARG A 33 -3.649 -1.296 0.723 1.00 0.00 C ATOM 468 O ARG A 33 -3.912 -1.684 -0.399 1.00 0.00 O ATOM 469 CB ARG A 33 -5.621 -0.182 1.767 1.00 0.00 C ATOM 470 CG ARG A 33 -6.196 1.155 2.232 1.00 0.00 C ATOM 471 CD ARG A 33 -7.653 0.971 2.667 1.00 0.00 C ATOM 472 NE ARG A 33 -8.282 2.314 2.830 1.00 0.00 N ATOM 473 CZ ARG A 33 -8.262 2.940 3.978 1.00 0.00 C ATOM 474 NH1 ARG A 33 -7.715 2.393 5.029 1.00 0.00 N ATOM 475 NH2 ARG A 33 -8.794 4.129 4.070 1.00 0.00 N ATOM 0 H ARG A 33 -4.540 0.717 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.560 0.379 2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.243 -0.603 0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.622 -0.897 2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.606 1.546 3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.137 1.886 1.426 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.197 0.388 1.924 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.699 0.417 3.604 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.737 2.753 2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.296 1.466 4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.707 2.893 5.918 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.220 4.562 3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.783 4.625 4.961 1.00 0.00 H new ATOM 489 N CYS A 34 -2.890 -1.994 1.523 1.00 0.00 N ATOM 490 CA CYS A 34 -2.321 -3.296 1.076 1.00 0.00 C ATOM 491 C CYS A 34 -3.438 -4.320 0.857 1.00 0.00 C ATOM 492 O CYS A 34 -3.955 -4.896 1.787 1.00 0.00 O ATOM 493 CB CYS A 34 -1.349 -3.803 2.132 1.00 0.00 C ATOM 494 SG CYS A 34 -1.272 -5.599 2.072 1.00 0.00 S ATOM 0 H CYS A 34 -2.639 -1.716 2.472 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.796 -3.154 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.359 -3.381 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.669 -3.476 3.121 1.00 0.00 H new ATOM 499 N LEU A 35 -3.801 -4.555 -0.370 1.00 0.00 N ATOM 500 CA LEU A 35 -4.884 -5.547 -0.660 1.00 0.00 C ATOM 501 C LEU A 35 -4.340 -6.653 -1.570 1.00 0.00 C ATOM 502 O LEU A 35 -4.345 -6.527 -2.779 1.00 0.00 O ATOM 503 CB LEU A 35 -6.048 -4.813 -1.349 1.00 0.00 C ATOM 504 CG LEU A 35 -7.403 -5.217 -0.713 1.00 0.00 C ATOM 505 CD1 LEU A 35 -8.300 -3.979 -0.545 1.00 0.00 C ATOM 506 CD2 LEU A 35 -8.120 -6.252 -1.601 1.00 0.00 C ATOM 0 H LEU A 35 -3.397 -4.104 -1.191 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.236 -6.003 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.907 -3.736 -1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.055 -5.050 -2.413 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.208 -5.656 0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -9.249 -4.275 -0.097 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.804 -3.255 0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.484 -3.528 -1.520 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.070 -6.528 -1.144 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.303 -5.822 -2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.495 -7.139 -1.703 1.00 0.00 H new HETATM 518 N NH2 A 36 -3.868 -7.744 -1.031 1.00 0.00 N TER 521 NH2 A 36