USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 287 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 17 MET CE :methyl 149:sc= -0.69 (180deg=-1.92!) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.149 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 165:sc= -0.0112 (180deg=-0.529) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.515 -2.092 9.609 1.00 1.00 N ATOM 2 CA ALA A 1 -16.783 -2.606 8.250 1.00 1.00 C ATOM 3 C ALA A 1 -15.606 -2.258 7.329 1.00 1.00 C ATOM 4 O ALA A 1 -15.499 -1.112 6.919 1.00 1.00 O ATOM 5 CB ALA A 1 -18.115 -2.052 7.717 1.00 1.00 C ATOM 0 H1 ALA A 1 -17.313 -2.328 10.233 1.00 1.00 H new ATOM 0 H2 ALA A 1 -15.646 -2.526 9.979 1.00 1.00 H new ATOM 0 H3 ALA A 1 -16.398 -1.059 9.573 1.00 1.00 H new ATOM 0 HA ALA A 1 -16.879 -3.691 8.281 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -18.296 -2.441 6.715 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -18.927 -2.358 8.377 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -18.068 -0.964 7.680 1.00 1.00 H new ATOM 13 N PRO A 2 -14.665 -3.179 7.062 1.00 1.00 N ATOM 14 CA PRO A 2 -13.534 -2.915 6.171 1.00 1.00 C ATOM 15 C PRO A 2 -13.961 -3.011 4.695 1.00 1.00 C ATOM 16 O PRO A 2 -13.670 -4.000 4.023 1.00 1.00 O ATOM 17 CB PRO A 2 -12.458 -3.929 6.586 1.00 1.00 C ATOM 18 CG PRO A 2 -13.230 -5.089 7.221 1.00 1.00 C ATOM 19 CD PRO A 2 -14.575 -4.503 7.655 1.00 1.00 C ATOM 0 HA PRO A 2 -13.142 -1.902 6.261 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -11.879 -4.264 5.726 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -11.754 -3.490 7.293 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -13.369 -5.903 6.509 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -12.689 -5.500 8.073 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -15.398 -5.134 7.320 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -14.640 -4.446 8.742 1.00 1.00 H new ATOM 27 N LEU A 3 -14.705 -2.007 4.200 1.00 1.00 N ATOM 28 CA LEU A 3 -15.228 -2.008 2.825 1.00 1.00 C ATOM 29 C LEU A 3 -15.523 -0.599 2.272 1.00 1.00 C ATOM 30 O LEU A 3 -16.534 -0.376 1.608 1.00 1.00 O ATOM 31 CB LEU A 3 -16.420 -3.005 2.741 1.00 1.00 C ATOM 32 CG LEU A 3 -16.137 -4.150 1.743 1.00 1.00 C ATOM 33 CD1 LEU A 3 -16.482 -5.522 2.330 1.00 1.00 C ATOM 34 CD2 LEU A 3 -16.828 -3.951 0.387 1.00 1.00 C ATOM 0 H LEU A 3 -14.959 -1.178 4.738 1.00 1.00 H new ATOM 0 HA LEU A 3 -14.449 -2.362 2.149 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -16.615 -3.423 3.729 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -17.320 -2.471 2.437 1.00 1.00 H new ATOM 0 HG LEU A 3 -15.063 -4.119 1.561 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -16.267 -6.297 1.594 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -15.884 -5.696 3.225 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -17.540 -5.551 2.589 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -16.590 -4.788 -0.269 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -17.907 -3.899 0.533 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -16.478 -3.024 -0.067 1.00 1.00 H new ATOM 46 N GLU A 4 -14.605 0.347 2.495 1.00 1.00 N ATOM 47 CA GLU A 4 -14.728 1.739 2.047 1.00 1.00 C ATOM 48 C GLU A 4 -13.352 2.418 1.859 1.00 1.00 C ATOM 49 O GLU A 4 -12.366 1.963 2.442 1.00 1.00 O ATOM 50 CB GLU A 4 -15.619 2.512 3.043 1.00 1.00 C ATOM 51 CG GLU A 4 -15.141 2.510 4.514 1.00 1.00 C ATOM 52 CD GLU A 4 -16.269 2.108 5.486 1.00 1.00 C ATOM 53 OE1 GLU A 4 -16.835 1.009 5.292 1.00 1.00 O ATOM 54 OE2 GLU A 4 -16.601 2.906 6.399 1.00 1.00 O ATOM 0 H GLU A 4 -13.739 0.164 3.002 1.00 1.00 H new ATOM 0 HA GLU A 4 -15.199 1.749 1.064 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -15.695 3.546 2.707 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -16.623 2.090 3.006 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -14.305 1.819 4.623 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -14.772 3.501 4.777 1.00 1.00 H new ATOM 61 N PRO A 5 -13.258 3.493 1.046 1.00 1.00 N ATOM 62 CA PRO A 5 -12.035 4.276 0.892 1.00 1.00 C ATOM 63 C PRO A 5 -11.834 5.258 2.054 1.00 1.00 C ATOM 64 O PRO A 5 -12.715 6.067 2.364 1.00 1.00 O ATOM 65 CB PRO A 5 -12.180 5.022 -0.437 1.00 1.00 C ATOM 66 CG PRO A 5 -13.688 5.115 -0.675 1.00 1.00 C ATOM 67 CD PRO A 5 -14.304 3.995 0.164 1.00 1.00 C ATOM 0 HA PRO A 5 -11.158 3.629 0.898 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -11.727 6.012 -0.386 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.685 4.486 -1.247 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -14.074 6.089 -0.373 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -13.927 4.991 -1.731 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -15.149 4.368 0.743 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -14.683 3.198 -0.476 1.00 1.00 H new ATOM 75 N GLU A 6 -10.628 5.236 2.633 1.00 1.00 N ATOM 76 CA GLU A 6 -10.218 6.069 3.766 1.00 1.00 C ATOM 77 C GLU A 6 -9.430 7.290 3.273 1.00 1.00 C ATOM 78 O GLU A 6 -8.206 7.325 3.363 1.00 1.00 O ATOM 79 CB GLU A 6 -9.429 5.222 4.797 1.00 1.00 C ATOM 80 CG GLU A 6 -10.110 5.212 6.168 1.00 1.00 C ATOM 81 CD GLU A 6 -11.367 4.340 6.168 1.00 1.00 C ATOM 82 OE1 GLU A 6 -11.199 3.102 6.064 1.00 1.00 O ATOM 83 OE2 GLU A 6 -12.466 4.929 6.278 1.00 1.00 O ATOM 0 H GLU A 6 -9.885 4.615 2.313 1.00 1.00 H new ATOM 0 HA GLU A 6 -11.102 6.449 4.278 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -9.335 4.200 4.431 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -8.419 5.619 4.896 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -9.411 4.843 6.919 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -10.374 6.231 6.451 1.00 1.00 H new ATOM 90 N TYR A 7 -10.149 8.293 2.746 1.00 1.00 N ATOM 91 CA TYR A 7 -9.612 9.573 2.263 1.00 1.00 C ATOM 92 C TYR A 7 -8.331 9.408 1.416 1.00 1.00 C ATOM 93 O TYR A 7 -7.229 9.547 1.951 1.00 1.00 O ATOM 94 CB TYR A 7 -9.407 10.517 3.463 1.00 1.00 C ATOM 95 CG TYR A 7 -9.128 11.966 3.103 1.00 1.00 C ATOM 96 CD1 TYR A 7 -10.078 12.703 2.365 1.00 1.00 C ATOM 97 CD2 TYR A 7 -7.945 12.594 3.543 1.00 1.00 C ATOM 98 CE1 TYR A 7 -9.849 14.061 2.067 1.00 1.00 C ATOM 99 CE2 TYR A 7 -7.719 13.955 3.262 1.00 1.00 C ATOM 100 CZ TYR A 7 -8.670 14.690 2.522 1.00 1.00 C ATOM 101 OH TYR A 7 -8.440 16.002 2.248 1.00 1.00 O ATOM 0 H TYR A 7 -11.162 8.231 2.641 1.00 1.00 H new ATOM 0 HA TYR A 7 -10.339 10.017 1.583 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -10.297 10.480 4.091 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -8.578 10.142 4.063 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -10.985 12.224 2.027 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -7.210 12.029 4.097 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -10.573 14.619 1.492 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -6.818 14.437 3.613 1.00 1.00 H new ATOM 0 HH TYR A 7 -7.582 16.272 2.638 1.00 1.00 H new ATOM 111 N PRO A 8 -8.448 9.112 0.101 1.00 1.00 N ATOM 112 CA PRO A 8 -7.303 8.895 -0.777 1.00 1.00 C ATOM 113 C PRO A 8 -6.577 10.222 -1.025 1.00 1.00 C ATOM 114 O PRO A 8 -6.756 10.879 -2.051 1.00 1.00 O ATOM 115 CB PRO A 8 -7.854 8.231 -2.043 1.00 1.00 C ATOM 116 CG PRO A 8 -9.302 8.713 -2.114 1.00 1.00 C ATOM 117 CD PRO A 8 -9.682 9.062 -0.670 1.00 1.00 C ATOM 0 HA PRO A 8 -6.548 8.241 -0.342 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -7.291 8.529 -2.927 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -7.798 7.144 -1.980 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -9.396 9.581 -2.767 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -9.955 7.939 -2.517 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -10.200 10.020 -0.630 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -10.362 8.315 -0.260 1.00 1.00 H new ATOM 125 N GLY A 9 -5.774 10.605 -0.033 1.00 1.00 N ATOM 126 CA GLY A 9 -4.850 11.719 -0.051 1.00 1.00 C ATOM 127 C GLY A 9 -3.646 11.422 -0.938 1.00 1.00 C ATOM 128 O GLY A 9 -3.619 10.468 -1.718 1.00 1.00 O ATOM 0 H GLY A 9 -5.757 10.108 0.858 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.360 12.612 -0.412 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -4.514 11.933 0.964 1.00 1.00 H new ATOM 132 N ASP A 10 -2.638 12.279 -0.822 1.00 1.00 N ATOM 133 CA ASP A 10 -1.404 12.177 -1.584 1.00 1.00 C ATOM 134 C ASP A 10 -0.269 12.833 -0.794 1.00 1.00 C ATOM 135 O ASP A 10 -0.528 13.448 0.242 1.00 1.00 O ATOM 136 CB ASP A 10 -1.605 12.846 -2.962 1.00 1.00 C ATOM 137 CG ASP A 10 -1.037 11.987 -4.094 1.00 1.00 C ATOM 138 OD1 ASP A 10 0.049 11.405 -3.863 1.00 1.00 O ATOM 139 OD2 ASP A 10 -1.684 11.929 -5.166 1.00 1.00 O ATOM 0 H ASP A 10 -2.658 13.076 -0.185 1.00 1.00 H new ATOM 0 HA ASP A 10 -1.138 11.133 -1.750 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -2.668 13.017 -3.132 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -1.120 13.822 -2.967 1.00 1.00 H new ATOM 144 N ASN A 11 0.966 12.744 -1.299 1.00 1.00 N ATOM 145 CA ASN A 11 2.148 13.374 -0.692 1.00 1.00 C ATOM 146 C ASN A 11 2.329 13.000 0.798 1.00 1.00 C ATOM 147 O ASN A 11 2.125 13.803 1.709 1.00 1.00 O ATOM 148 CB ASN A 11 2.100 14.902 -0.938 1.00 1.00 C ATOM 149 CG ASN A 11 3.113 15.381 -1.963 1.00 1.00 C ATOM 150 OD1 ASN A 11 3.241 14.859 -3.058 1.00 1.00 O ATOM 151 ND2 ASN A 11 3.869 16.407 -1.626 1.00 1.00 N ATOM 0 H ASN A 11 1.178 12.226 -2.152 1.00 1.00 H new ATOM 0 HA ASN A 11 3.040 12.980 -1.179 1.00 1.00 H new ATOM 0 HB2 ASN A 11 1.099 15.177 -1.271 1.00 1.00 H new ATOM 0 HB3 ASN A 11 2.276 15.420 0.005 1.00 1.00 H new ATOM 0 HD21 ASN A 11 4.563 16.766 -2.282 1.00 1.00 H new ATOM 0 HD22 ASN A 11 3.760 16.842 -0.710 1.00 1.00 H new ATOM 158 N ALA A 12 2.771 11.767 1.047 1.00 1.00 N ATOM 159 CA ALA A 12 3.122 11.288 2.376 1.00 1.00 C ATOM 160 C ALA A 12 4.229 10.237 2.256 1.00 1.00 C ATOM 161 O ALA A 12 4.388 9.602 1.210 1.00 1.00 O ATOM 162 CB ALA A 12 1.854 10.752 3.056 1.00 1.00 C ATOM 0 H ALA A 12 2.896 11.065 0.317 1.00 1.00 H new ATOM 0 HA ALA A 12 3.513 12.092 3.000 1.00 1.00 H new ATOM 0 HB1 ALA A 12 2.102 10.389 4.054 1.00 1.00 H new ATOM 0 HB2 ALA A 12 1.117 11.551 3.133 1.00 1.00 H new ATOM 0 HB3 ALA A 12 1.442 9.934 2.465 1.00 1.00 H new ATOM 168 N THR A 13 5.006 10.070 3.326 1.00 1.00 N ATOM 169 CA THR A 13 6.054 9.051 3.421 1.00 1.00 C ATOM 170 C THR A 13 5.470 7.639 3.219 1.00 1.00 C ATOM 171 O THR A 13 4.279 7.417 3.472 1.00 1.00 O ATOM 172 CB THR A 13 6.763 9.157 4.782 1.00 1.00 C ATOM 173 OG1 THR A 13 5.812 9.106 5.818 1.00 1.00 O ATOM 174 CG2 THR A 13 7.530 10.471 4.941 1.00 1.00 C ATOM 0 H THR A 13 4.925 10.646 4.164 1.00 1.00 H new ATOM 0 HA THR A 13 6.782 9.225 2.629 1.00 1.00 H new ATOM 0 HB THR A 13 7.465 8.324 4.831 1.00 1.00 H new ATOM 0 HG1 THR A 13 6.267 9.172 6.683 1.00 1.00 H new ATOM 0 HG21 THR A 13 8.012 10.495 5.918 1.00 1.00 H new ATOM 0 HG22 THR A 13 8.288 10.547 4.161 1.00 1.00 H new ATOM 0 HG23 THR A 13 6.838 11.309 4.857 1.00 1.00 H new ATOM 182 N PRO A 14 6.279 6.650 2.786 1.00 1.00 N ATOM 183 CA PRO A 14 5.822 5.277 2.555 1.00 1.00 C ATOM 184 C PRO A 14 5.604 4.502 3.875 1.00 1.00 C ATOM 185 O PRO A 14 6.122 3.405 4.072 1.00 1.00 O ATOM 186 CB PRO A 14 6.859 4.667 1.603 1.00 1.00 C ATOM 187 CG PRO A 14 8.147 5.443 1.871 1.00 1.00 C ATOM 188 CD PRO A 14 7.686 6.790 2.427 1.00 1.00 C ATOM 0 HA PRO A 14 4.833 5.232 2.099 1.00 1.00 H new ATOM 0 HB2 PRO A 14 6.993 3.602 1.795 1.00 1.00 H new ATOM 0 HB3 PRO A 14 6.547 4.767 0.563 1.00 1.00 H new ATOM 0 HG2 PRO A 14 8.783 4.918 2.584 1.00 1.00 H new ATOM 0 HG3 PRO A 14 8.729 5.571 0.958 1.00 1.00 H new ATOM 0 HD2 PRO A 14 8.279 7.070 3.298 1.00 1.00 H new ATOM 0 HD3 PRO A 14 7.817 7.578 1.685 1.00 1.00 H new ATOM 196 N GLU A 15 4.795 5.076 4.772 1.00 1.00 N ATOM 197 CA GLU A 15 4.369 4.513 6.058 1.00 1.00 C ATOM 198 C GLU A 15 2.935 3.948 6.006 1.00 1.00 C ATOM 199 O GLU A 15 2.576 3.082 6.800 1.00 1.00 O ATOM 200 CB GLU A 15 4.543 5.588 7.148 1.00 1.00 C ATOM 201 CG GLU A 15 3.498 6.721 7.138 1.00 1.00 C ATOM 202 CD GLU A 15 2.581 6.647 8.364 1.00 1.00 C ATOM 203 OE1 GLU A 15 2.986 7.220 9.404 1.00 1.00 O ATOM 204 OE2 GLU A 15 1.507 6.016 8.244 1.00 1.00 O ATOM 0 H GLU A 15 4.396 6.001 4.610 1.00 1.00 H new ATOM 0 HA GLU A 15 4.999 3.657 6.301 1.00 1.00 H new ATOM 0 HB2 GLU A 15 4.514 5.100 8.122 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.534 6.030 7.042 1.00 1.00 H new ATOM 0 HG2 GLU A 15 4.005 7.686 7.119 1.00 1.00 H new ATOM 0 HG3 GLU A 15 2.899 6.658 6.229 1.00 1.00 H new ATOM 211 N GLN A 16 2.140 4.387 5.017 1.00 1.00 N ATOM 212 CA GLN A 16 0.750 3.973 4.805 1.00 1.00 C ATOM 213 C GLN A 16 0.528 3.442 3.384 1.00 1.00 C ATOM 214 O GLN A 16 -0.064 2.376 3.203 1.00 1.00 O ATOM 215 CB GLN A 16 -0.193 5.151 5.110 1.00 1.00 C ATOM 216 CG GLN A 16 -1.603 4.684 5.518 1.00 1.00 C ATOM 217 CD GLN A 16 -1.775 4.571 7.035 1.00 1.00 C ATOM 218 OE1 GLN A 16 -0.980 3.766 7.714 1.00 1.00 O flip ATOM 219 NE2 GLN A 16 -2.641 5.189 7.638 1.00 1.00 N flip ATOM 0 H GLN A 16 2.461 5.062 4.322 1.00 1.00 H new ATOM 0 HA GLN A 16 0.527 3.153 5.488 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.233 5.755 5.911 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.266 5.792 4.231 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -2.340 5.384 5.125 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.806 3.716 5.061 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -3.266 5.816 7.132 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -2.738 5.077 8.647 1.00 1.00 H new ATOM 228 N MET A 17 1.042 4.149 2.368 1.00 1.00 N ATOM 229 CA MET A 17 0.958 3.714 0.970 1.00 1.00 C ATOM 230 C MET A 17 1.641 2.355 0.755 1.00 1.00 C ATOM 231 O MET A 17 1.102 1.494 0.061 1.00 1.00 O ATOM 232 CB MET A 17 1.528 4.799 0.033 1.00 1.00 C ATOM 233 CG MET A 17 0.464 5.398 -0.899 1.00 1.00 C ATOM 234 SD MET A 17 -0.078 4.358 -2.292 1.00 1.00 S ATOM 235 CE MET A 17 -1.375 3.340 -1.535 1.00 1.00 C ATOM 0 H MET A 17 1.527 5.037 2.494 1.00 1.00 H new ATOM 0 HA MET A 17 -0.094 3.575 0.721 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.969 5.595 0.632 1.00 1.00 H new ATOM 0 HB3 MET A 17 2.330 4.370 -0.567 1.00 1.00 H new ATOM 0 HG2 MET A 17 -0.412 5.649 -0.300 1.00 1.00 H new ATOM 0 HG3 MET A 17 0.852 6.333 -1.303 1.00 1.00 H new ATOM 0 HE1 MET A 17 -2.127 3.093 -2.284 1.00 1.00 H new ATOM 0 HE2 MET A 17 -0.936 2.422 -1.145 1.00 1.00 H new ATOM 0 HE3 MET A 17 -1.843 3.893 -0.720 1.00 1.00 H new ATOM 245 N ALA A 18 2.768 2.120 1.440 1.00 1.00 N ATOM 246 CA ALA A 18 3.491 0.846 1.460 1.00 1.00 C ATOM 247 C ALA A 18 2.804 -0.258 2.294 1.00 1.00 C ATOM 248 O ALA A 18 3.314 -1.376 2.368 1.00 1.00 O ATOM 249 CB ALA A 18 4.914 1.120 1.956 1.00 1.00 C ATOM 0 H ALA A 18 3.214 2.836 2.013 1.00 1.00 H new ATOM 0 HA ALA A 18 3.502 0.448 0.445 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.477 0.187 1.981 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.405 1.822 1.282 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.874 1.547 2.958 1.00 1.00 H new ATOM 255 N GLN A 19 1.636 0.037 2.879 1.00 1.00 N ATOM 256 CA GLN A 19 0.815 -0.890 3.656 1.00 1.00 C ATOM 257 C GLN A 19 -0.456 -1.235 2.879 1.00 1.00 C ATOM 258 O GLN A 19 -0.737 -2.410 2.639 1.00 1.00 O ATOM 259 CB GLN A 19 0.473 -0.264 5.026 1.00 1.00 C ATOM 260 CG GLN A 19 0.896 -1.158 6.197 1.00 1.00 C ATOM 261 CD GLN A 19 2.366 -0.992 6.578 1.00 1.00 C ATOM 262 OE1 GLN A 19 3.245 -0.778 5.757 1.00 1.00 O ATOM 263 NE2 GLN A 19 2.688 -1.109 7.852 1.00 1.00 N ATOM 0 H GLN A 19 1.223 0.968 2.819 1.00 1.00 H new ATOM 0 HA GLN A 19 1.371 -1.811 3.829 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.967 0.704 5.114 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.600 -0.081 5.081 1.00 1.00 H new ATOM 0 HG2 GLN A 19 0.275 -0.930 7.063 1.00 1.00 H new ATOM 0 HG3 GLN A 19 0.710 -2.200 5.936 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.963 -1.288 8.547 1.00 1.00 H new ATOM 0 HE22 GLN A 19 3.662 -1.021 8.142 1.00 1.00 H new ATOM 272 N TYR A 20 -1.204 -0.207 2.453 1.00 1.00 N ATOM 273 CA TYR A 20 -2.443 -0.394 1.705 1.00 1.00 C ATOM 274 C TYR A 20 -2.173 -1.112 0.387 1.00 1.00 C ATOM 275 O TYR A 20 -2.828 -2.110 0.127 1.00 1.00 O ATOM 276 CB TYR A 20 -3.165 0.943 1.485 1.00 1.00 C ATOM 277 CG TYR A 20 -4.680 0.833 1.522 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.328 0.659 2.762 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.445 0.938 0.342 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.734 0.622 2.836 1.00 1.00 C ATOM 281 CE2 TYR A 20 -6.852 0.904 0.412 1.00 1.00 C ATOM 282 CZ TYR A 20 -7.501 0.761 1.657 1.00 1.00 C ATOM 283 OH TYR A 20 -8.862 0.783 1.709 1.00 1.00 O ATOM 0 H TYR A 20 -0.964 0.770 2.619 1.00 1.00 H new ATOM 0 HA TYR A 20 -3.107 -1.025 2.296 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.842 1.650 2.249 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -2.863 1.355 0.522 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -4.741 0.553 3.663 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -4.953 1.044 -0.614 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.224 0.488 3.789 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.437 0.988 -0.492 1.00 1.00 H new ATOM 0 HH TYR A 20 -9.222 0.886 0.804 1.00 1.00 H new ATOM 293 N ALA A 21 -1.180 -0.672 -0.404 1.00 1.00 N ATOM 294 CA ALA A 21 -0.836 -1.273 -1.697 1.00 1.00 C ATOM 295 C ALA A 21 -0.653 -2.802 -1.634 1.00 1.00 C ATOM 296 O ALA A 21 -1.073 -3.504 -2.556 1.00 1.00 O ATOM 297 CB ALA A 21 0.433 -0.596 -2.226 1.00 1.00 C ATOM 0 H ALA A 21 -0.588 0.121 -0.157 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.673 -1.108 -2.375 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.704 -1.031 -3.188 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.252 0.472 -2.349 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.248 -0.746 -1.518 1.00 1.00 H new ATOM 303 N ALA A 22 -0.068 -3.307 -0.539 1.00 1.00 N ATOM 304 CA ALA A 22 0.046 -4.732 -0.251 1.00 1.00 C ATOM 305 C ALA A 22 -1.333 -5.385 -0.091 1.00 1.00 C ATOM 306 O ALA A 22 -1.728 -6.121 -0.994 1.00 1.00 O ATOM 307 CB ALA A 22 0.944 -4.949 0.973 1.00 1.00 C ATOM 0 H ALA A 22 0.346 -2.718 0.183 1.00 1.00 H new ATOM 0 HA ALA A 22 0.518 -5.226 -1.100 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.024 -6.016 1.181 1.00 1.00 H new ATOM 0 HB2 ALA A 22 1.936 -4.543 0.773 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.512 -4.442 1.836 1.00 1.00 H new ATOM 313 N GLU A 23 -2.053 -5.131 1.018 1.00 1.00 N ATOM 314 CA GLU A 23 -3.386 -5.702 1.294 1.00 1.00 C ATOM 315 C GLU A 23 -4.332 -5.502 0.096 1.00 1.00 C ATOM 316 O GLU A 23 -4.968 -6.460 -0.331 1.00 1.00 O ATOM 317 CB GLU A 23 -3.977 -5.129 2.600 1.00 1.00 C ATOM 318 CG GLU A 23 -5.185 -5.924 3.147 1.00 1.00 C ATOM 319 CD GLU A 23 -6.158 -5.028 3.948 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.944 -4.337 3.265 1.00 1.00 O ATOM 321 OE2 GLU A 23 -6.124 -5.012 5.210 1.00 1.00 O ATOM 0 H GLU A 23 -1.720 -4.514 1.759 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.272 -6.776 1.438 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.196 -5.106 3.360 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.283 -4.097 2.426 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.719 -6.387 2.317 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.827 -6.731 3.786 1.00 1.00 H new ATOM 328 N LEU A 24 -4.329 -4.309 -0.518 1.00 1.00 N ATOM 329 CA LEU A 24 -5.041 -3.944 -1.744 1.00 1.00 C ATOM 330 C LEU A 24 -4.758 -4.933 -2.877 1.00 1.00 C ATOM 331 O LEU A 24 -5.701 -5.539 -3.380 1.00 1.00 O ATOM 332 CB LEU A 24 -4.663 -2.507 -2.151 1.00 1.00 C ATOM 333 CG LEU A 24 -5.335 -2.024 -3.455 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.549 -1.124 -3.189 1.00 1.00 C ATOM 335 CD2 LEU A 24 -4.311 -1.306 -4.343 1.00 1.00 C ATOM 0 H LEU A 24 -3.793 -3.526 -0.144 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.112 -3.987 -1.549 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.934 -1.828 -1.342 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.581 -2.447 -2.268 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.706 -2.906 -3.977 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -6.985 -0.812 -4.138 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.292 -1.676 -2.612 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.234 -0.245 -2.627 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.796 -0.970 -5.259 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -3.907 -0.445 -3.810 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.501 -1.992 -4.592 1.00 1.00 H new ATOM 347 N ARG A 25 -3.491 -5.122 -3.290 1.00 1.00 N ATOM 348 CA ARG A 25 -3.124 -6.090 -4.337 1.00 1.00 C ATOM 349 C ARG A 25 -3.735 -7.474 -4.075 1.00 1.00 C ATOM 350 O ARG A 25 -4.132 -8.157 -5.020 1.00 1.00 O ATOM 351 CB ARG A 25 -1.587 -6.126 -4.498 1.00 1.00 C ATOM 352 CG ARG A 25 -1.062 -7.335 -5.295 1.00 1.00 C ATOM 353 CD ARG A 25 -0.710 -8.501 -4.357 1.00 1.00 C ATOM 354 NE ARG A 25 -0.720 -9.797 -5.055 1.00 1.00 N ATOM 355 CZ ARG A 25 -0.050 -10.884 -4.698 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.719 -10.896 -3.636 1.00 1.00 N ATOM 357 NH2 ARG A 25 -0.139 -11.986 -5.404 1.00 1.00 N ATOM 0 H ARG A 25 -2.696 -4.609 -2.908 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.548 -5.764 -5.287 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.264 -5.211 -4.994 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.130 -6.131 -3.509 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.816 -7.656 -6.014 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.180 -7.044 -5.866 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.275 -8.331 -3.923 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.421 -8.529 -3.532 1.00 1.00 H new ATOM 0 HE ARG A 25 -1.297 -9.865 -5.893 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.812 -10.057 -3.064 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.224 -11.745 -3.382 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.728 -12.012 -6.236 1.00 1.00 H new ATOM 0 HH22 ARG A 25 0.381 -12.817 -5.121 1.00 1.00 H new ATOM 371 N ARG A 26 -3.813 -7.891 -2.806 1.00 1.00 N ATOM 372 CA ARG A 26 -4.425 -9.166 -2.403 1.00 1.00 C ATOM 373 C ARG A 26 -5.947 -9.085 -2.516 1.00 1.00 C ATOM 374 O ARG A 26 -6.569 -9.965 -3.109 1.00 1.00 O ATOM 375 CB ARG A 26 -4.008 -9.587 -0.979 1.00 1.00 C ATOM 376 CG ARG A 26 -2.647 -9.039 -0.540 1.00 1.00 C ATOM 377 CD ARG A 26 -2.030 -9.785 0.637 1.00 1.00 C ATOM 378 NE ARG A 26 -1.366 -11.016 0.178 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.136 -11.115 -0.310 1.00 1.00 C ATOM 380 NH1 ARG A 26 0.639 -10.058 -0.461 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.317 -12.295 -0.666 1.00 1.00 N ATOM 0 H ARG A 26 -3.450 -7.349 -2.022 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.058 -9.933 -3.085 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -4.768 -9.250 -0.274 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -3.984 -10.675 -0.925 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -1.960 -9.082 -1.385 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.759 -7.988 -0.273 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.309 -9.144 1.144 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.804 -10.032 1.364 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.905 -11.879 0.241 1.00 1.00 H new ATOM 0 HH11 ARG A 26 0.297 -9.133 -0.200 1.00 1.00 H new ATOM 0 HH12 ARG A 26 1.580 -10.166 -0.839 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -0.275 -13.120 -0.566 1.00 1.00 H new ATOM 0 HH22 ARG A 26 1.260 -12.387 -1.043 1.00 1.00 H new ATOM 395 N TYR A 27 -6.520 -7.993 -1.999 1.00 1.00 N ATOM 396 CA TYR A 27 -7.929 -7.636 -2.069 1.00 1.00 C ATOM 397 C TYR A 27 -8.466 -7.811 -3.485 1.00 1.00 C ATOM 398 O TYR A 27 -9.492 -8.449 -3.648 1.00 1.00 O ATOM 399 CB TYR A 27 -8.143 -6.197 -1.574 1.00 1.00 C ATOM 400 CG TYR A 27 -9.537 -5.955 -1.058 1.00 1.00 C ATOM 401 CD1 TYR A 27 -9.868 -6.393 0.237 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.498 -5.314 -1.866 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.174 -6.219 0.721 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.803 -5.124 -1.380 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.141 -5.595 -0.093 1.00 1.00 C ATOM 406 OH TYR A 27 -13.408 -5.462 0.360 1.00 1.00 O ATOM 0 H TYR A 27 -5.974 -7.297 -1.491 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.486 -8.309 -1.417 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.426 -5.980 -0.783 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -7.938 -5.503 -2.389 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.119 -6.862 0.858 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.232 -4.970 -2.855 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.436 -6.561 1.711 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.542 -4.621 -1.987 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.952 -5.010 -0.318 1.00 1.00 H new ATOM 416 N ILE A 28 -7.737 -7.335 -4.503 1.00 1.00 N ATOM 417 CA ILE A 28 -8.084 -7.468 -5.928 1.00 1.00 C ATOM 418 C ILE A 28 -8.343 -8.929 -6.322 1.00 1.00 C ATOM 419 O ILE A 28 -9.383 -9.244 -6.901 1.00 1.00 O ATOM 420 CB ILE A 28 -6.976 -6.822 -6.795 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.698 -5.335 -6.465 1.00 1.00 C ATOM 422 CG2 ILE A 28 -7.279 -6.897 -8.294 1.00 1.00 C ATOM 423 CD1 ILE A 28 -7.915 -4.512 -6.007 1.00 1.00 C ATOM 0 H ILE A 28 -6.863 -6.831 -4.355 1.00 1.00 H new ATOM 0 HA ILE A 28 -9.019 -6.937 -6.108 1.00 1.00 H new ATOM 0 HB ILE A 28 -6.095 -7.415 -6.548 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -5.939 -5.291 -5.684 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -6.273 -4.859 -7.349 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -6.469 -6.429 -8.853 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -7.372 -7.941 -8.595 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -8.213 -6.375 -8.503 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -7.605 -3.487 -5.803 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -8.671 -4.513 -6.792 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -8.332 -4.952 -5.101 1.00 1.00 H new ATOM 435 N ASN A 29 -7.418 -9.835 -5.982 1.00 1.00 N ATOM 436 CA ASN A 29 -7.584 -11.273 -6.190 1.00 1.00 C ATOM 437 C ASN A 29 -8.826 -11.792 -5.442 1.00 1.00 C ATOM 438 O ASN A 29 -9.694 -12.418 -6.051 1.00 1.00 O ATOM 439 CB ASN A 29 -6.286 -11.986 -5.764 1.00 1.00 C ATOM 440 CG ASN A 29 -6.211 -13.417 -6.270 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.546 -14.365 -5.583 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.731 -13.621 -7.481 1.00 1.00 N ATOM 0 H ASN A 29 -6.527 -9.586 -5.552 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.758 -11.487 -7.245 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.429 -11.427 -6.139 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.216 -11.985 -4.676 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.641 -14.571 -7.841 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.450 -12.829 -8.058 1.00 1.00 H new ATOM 449 N MET A 30 -8.950 -11.452 -4.151 1.00 1.00 N ATOM 450 CA MET A 30 -10.103 -11.781 -3.295 1.00 1.00 C ATOM 451 C MET A 30 -11.440 -11.119 -3.705 1.00 1.00 C ATOM 452 O MET A 30 -12.499 -11.528 -3.225 1.00 1.00 O ATOM 453 CB MET A 30 -9.758 -11.452 -1.830 1.00 1.00 C ATOM 454 CG MET A 30 -9.014 -12.605 -1.142 1.00 1.00 C ATOM 455 SD MET A 30 -7.206 -12.647 -1.284 1.00 1.00 S ATOM 456 CE MET A 30 -6.773 -11.509 0.060 1.00 1.00 C ATOM 0 H MET A 30 -8.230 -10.925 -3.657 1.00 1.00 H new ATOM 0 HA MET A 30 -10.279 -12.849 -3.425 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.144 -10.552 -1.795 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.674 -11.234 -1.282 1.00 1.00 H new ATOM 0 HG2 MET A 30 -9.267 -12.582 -0.082 1.00 1.00 H new ATOM 0 HG3 MET A 30 -9.403 -13.541 -1.542 1.00 1.00 H new ATOM 0 HE1 MET A 30 -5.714 -11.613 0.298 1.00 1.00 H new ATOM 0 HE2 MET A 30 -6.976 -10.484 -0.251 1.00 1.00 H new ATOM 0 HE3 MET A 30 -7.368 -11.745 0.942 1.00 1.00 H new ATOM 466 N LEU A 31 -11.399 -10.141 -4.613 1.00 1.00 N ATOM 467 CA LEU A 31 -12.522 -9.437 -5.237 1.00 1.00 C ATOM 468 C LEU A 31 -12.849 -10.040 -6.615 1.00 1.00 C ATOM 469 O LEU A 31 -13.907 -9.750 -7.167 1.00 1.00 O ATOM 470 CB LEU A 31 -12.146 -7.930 -5.264 1.00 1.00 C ATOM 471 CG LEU A 31 -12.718 -7.026 -6.368 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.234 -6.807 -6.266 1.00 1.00 C ATOM 473 CD2 LEU A 31 -12.004 -5.668 -6.363 1.00 1.00 C ATOM 0 H LEU A 31 -10.505 -9.792 -4.959 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.447 -9.551 -4.672 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.442 -7.502 -4.306 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.059 -7.866 -5.320 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.539 -7.550 -7.307 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.564 -6.159 -7.078 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.746 -7.767 -6.337 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.471 -6.339 -5.310 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.418 -5.037 -7.149 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.148 -5.185 -5.396 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.939 -5.816 -6.540 1.00 1.00 H new ATOM 485 N THR A 32 -11.970 -10.890 -7.174 1.00 1.00 N ATOM 486 CA THR A 32 -12.115 -11.486 -8.517 1.00 1.00 C ATOM 487 C THR A 32 -12.272 -10.405 -9.607 1.00 1.00 C ATOM 488 O THR A 32 -12.867 -10.639 -10.659 1.00 1.00 O ATOM 489 CB THR A 32 -13.260 -12.525 -8.524 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.225 -13.312 -7.350 1.00 1.00 O ATOM 491 CG2 THR A 32 -13.196 -13.541 -9.670 1.00 1.00 C ATOM 0 H THR A 32 -11.120 -11.189 -6.696 1.00 1.00 H new ATOM 0 HA THR A 32 -11.197 -12.019 -8.762 1.00 1.00 H new ATOM 0 HB THR A 32 -14.158 -11.916 -8.621 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.957 -13.963 -7.370 1.00 1.00 H new ATOM 0 HG21 THR A 32 -14.038 -14.229 -9.594 1.00 1.00 H new ATOM 0 HG22 THR A 32 -13.241 -13.016 -10.624 1.00 1.00 H new ATOM 0 HG23 THR A 32 -12.263 -14.101 -9.608 1.00 1.00 H new ATOM 499 N ARG A 33 -11.757 -9.192 -9.354 1.00 1.00 N ATOM 500 CA ARG A 33 -11.887 -8.035 -10.244 1.00 1.00 C ATOM 501 C ARG A 33 -10.679 -7.107 -10.095 1.00 1.00 C ATOM 502 O ARG A 33 -10.187 -6.982 -8.976 1.00 1.00 O ATOM 503 CB ARG A 33 -13.182 -7.268 -9.903 1.00 1.00 C ATOM 504 CG ARG A 33 -14.046 -6.962 -11.131 1.00 1.00 C ATOM 505 CD ARG A 33 -14.370 -5.464 -11.248 1.00 1.00 C ATOM 506 NE ARG A 33 -15.314 -5.206 -12.351 1.00 1.00 N ATOM 507 CZ ARG A 33 -16.601 -5.539 -12.383 1.00 1.00 C ATOM 508 NH1 ARG A 33 -17.190 -6.104 -11.352 1.00 1.00 N ATOM 509 NH2 ARG A 33 -17.325 -5.325 -13.457 1.00 1.00 N ATOM 0 H ARG A 33 -11.228 -8.987 -8.506 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.930 -8.385 -11.275 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -13.766 -7.853 -9.193 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -12.922 -6.332 -9.408 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -13.527 -7.292 -12.031 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -14.974 -7.530 -11.072 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -14.796 -5.107 -10.310 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -13.451 -4.902 -11.414 1.00 1.00 H new ATOM 0 HE ARG A 33 -14.943 -4.725 -13.170 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -16.658 -6.296 -10.503 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -18.179 -6.350 -11.401 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -16.901 -4.898 -14.281 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -18.311 -5.585 -13.468 1.00 1.00 H new ATOM 523 N PRO A 34 -10.223 -6.444 -11.177 1.00 1.00 N ATOM 524 CA PRO A 34 -9.128 -5.480 -11.138 1.00 1.00 C ATOM 525 C PRO A 34 -9.536 -4.171 -10.436 1.00 1.00 C ATOM 526 O PRO A 34 -10.660 -4.023 -9.949 1.00 1.00 O ATOM 527 CB PRO A 34 -8.705 -5.278 -12.598 1.00 1.00 C ATOM 528 CG PRO A 34 -9.946 -5.614 -13.418 1.00 1.00 C ATOM 529 CD PRO A 34 -10.800 -6.497 -12.512 1.00 1.00 C ATOM 0 HA PRO A 34 -8.289 -5.844 -10.545 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -8.379 -4.253 -12.776 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.870 -5.928 -12.861 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -10.483 -4.711 -13.707 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -9.681 -6.135 -14.338 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -11.832 -6.146 -12.498 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -10.817 -7.522 -12.882 1.00 1.00 H new ATOM 537 N ARG A 35 -8.607 -3.210 -10.401 1.00 1.00 N ATOM 538 CA ARG A 35 -8.778 -1.881 -9.806 1.00 1.00 C ATOM 539 C ARG A 35 -8.441 -0.785 -10.813 1.00 1.00 C ATOM 540 O ARG A 35 -7.655 -1.007 -11.728 1.00 1.00 O ATOM 541 CB ARG A 35 -7.933 -1.786 -8.524 1.00 1.00 C ATOM 542 CG ARG A 35 -6.404 -1.874 -8.716 1.00 1.00 C ATOM 543 CD ARG A 35 -5.765 -0.492 -8.898 1.00 1.00 C ATOM 544 NE ARG A 35 -4.292 -0.566 -8.886 1.00 1.00 N ATOM 545 CZ ARG A 35 -3.457 0.449 -8.693 1.00 1.00 C ATOM 546 NH1 ARG A 35 -3.890 1.671 -8.476 1.00 1.00 N ATOM 547 NH2 ARG A 35 -2.160 0.255 -8.717 1.00 1.00 N ATOM 0 H ARG A 35 -7.679 -3.342 -10.802 1.00 1.00 H new ATOM 0 HA ARG A 35 -9.823 -1.732 -9.532 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -8.164 -0.843 -8.029 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -8.241 -2.584 -7.849 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -5.958 -2.368 -7.853 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -6.183 -2.492 -9.586 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -6.100 -0.058 -9.840 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -6.102 0.173 -8.103 1.00 1.00 H new ATOM 0 HE ARG A 35 -3.875 -1.484 -9.041 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -4.892 1.860 -8.452 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -3.224 2.430 -8.331 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -1.787 -0.679 -8.885 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -1.524 1.039 -8.568 1.00 1.00 H new ATOM 561 N TYR A 36 -8.986 0.410 -10.592 1.00 1.00 N ATOM 562 CA TYR A 36 -8.813 1.578 -11.455 1.00 1.00 C ATOM 563 C TYR A 36 -8.486 2.808 -10.599 1.00 1.00 C ATOM 564 O TYR A 36 -9.343 3.425 -9.984 1.00 1.00 O ATOM 565 CB TYR A 36 -10.057 1.765 -12.345 1.00 1.00 C ATOM 566 CG TYR A 36 -9.828 1.379 -13.797 1.00 1.00 C ATOM 567 CD1 TYR A 36 -9.905 0.031 -14.200 1.00 1.00 C ATOM 568 CD2 TYR A 36 -9.508 2.375 -14.741 1.00 1.00 C ATOM 569 CE1 TYR A 36 -9.657 -0.320 -15.541 1.00 1.00 C ATOM 570 CE2 TYR A 36 -9.254 2.028 -16.081 1.00 1.00 C ATOM 571 CZ TYR A 36 -9.317 0.674 -16.482 1.00 1.00 C ATOM 572 OH TYR A 36 -9.040 0.329 -17.770 1.00 1.00 O ATOM 0 H TYR A 36 -9.578 0.598 -9.783 1.00 1.00 H new ATOM 0 HA TYR A 36 -7.970 1.431 -12.130 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -10.875 1.167 -11.943 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -10.373 2.807 -12.300 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -10.155 -0.734 -13.480 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -9.457 3.409 -14.435 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -9.727 -1.353 -15.850 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -9.011 2.795 -16.802 1.00 1.00 H new ATOM 0 HH TYR A 36 -8.826 1.134 -18.286 1.00 1.00 H new HETATM 582 N NH2 A 37 -7.220 3.171 -10.499 1.00 1.00 N TER 585 NH2 A 37