USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 280 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.126 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0234 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -63:sc= 0.947 USER MOD Single : A 23 ASN : amide:sc= 2.5 K(o=2.5,f=-12!) USER MOD Single : A 24 HIS : no HD1:sc=-0.00923 X(o=-0.0092,f=-0.38) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.094 K(o=-0.094,f=-1.1) USER MOD Single : A 28 SER OG : rot 180:sc= 0.139 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.335 K(o=0.33,f=-0.3) USER MOD Single : A 32 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.24) USER MOD Single : A 35 SER OG : rot 180:sc= -0.32 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.640 -12.752 -18.771 1.00 0.00 N ATOM 2 CA GLY A 1 -3.419 -11.347 -19.188 1.00 0.00 C ATOM 3 C GLY A 1 -3.616 -10.397 -18.032 1.00 0.00 C ATOM 4 O GLY A 1 -2.822 -10.389 -17.094 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.498 -13.382 -19.586 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.966 -13.001 -18.019 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.611 -12.860 -18.415 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.410 -11.237 -19.584 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.107 -11.091 -19.994 1.00 0.00 H new ATOM 10 N SER A 2 -4.675 -9.598 -18.095 1.00 0.00 N ATOM 11 CA SER A 2 -5.023 -8.694 -17.005 1.00 0.00 C ATOM 12 C SER A 2 -5.785 -9.448 -15.915 1.00 0.00 C ATOM 13 O SER A 2 -6.957 -9.798 -16.090 1.00 0.00 O ATOM 14 CB SER A 2 -5.867 -7.537 -17.543 1.00 0.00 C ATOM 15 OG SER A 2 -6.149 -7.720 -18.922 1.00 0.00 O ATOM 0 H SER A 2 -5.310 -9.558 -18.893 1.00 0.00 H new ATOM 0 HA SER A 2 -4.108 -8.292 -16.570 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.799 -7.469 -16.982 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.338 -6.596 -17.397 1.00 0.00 H new ATOM 0 HG SER A 2 -6.691 -6.971 -19.247 1.00 0.00 H new ATOM 21 N PRO A 3 -5.127 -9.720 -14.779 1.00 0.00 N ATOM 22 CA PRO A 3 -5.705 -10.480 -13.680 1.00 0.00 C ATOM 23 C PRO A 3 -6.497 -9.590 -12.729 1.00 0.00 C ATOM 24 O PRO A 3 -6.154 -8.425 -12.529 1.00 0.00 O ATOM 25 CB PRO A 3 -4.474 -11.067 -12.966 1.00 0.00 C ATOM 26 CG PRO A 3 -3.272 -10.474 -13.643 1.00 0.00 C ATOM 27 CD PRO A 3 -3.763 -9.311 -14.459 1.00 0.00 C ATOM 0 HA PRO A 3 -6.411 -11.235 -14.027 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.485 -10.818 -11.905 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.464 -12.155 -13.039 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.536 -10.147 -12.908 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.782 -11.212 -14.278 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.738 -8.378 -13.896 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -3.162 -9.159 -15.355 1.00 0.00 H new ATOM 35 N PRO A 4 -7.577 -10.121 -12.142 1.00 0.00 N ATOM 36 CA PRO A 4 -8.385 -9.379 -11.174 1.00 0.00 C ATOM 37 C PRO A 4 -7.606 -9.086 -9.887 1.00 0.00 C ATOM 38 O PRO A 4 -6.937 -8.057 -9.781 1.00 0.00 O ATOM 39 CB PRO A 4 -9.578 -10.305 -10.912 1.00 0.00 C ATOM 40 CG PRO A 4 -9.103 -11.669 -11.288 1.00 0.00 C ATOM 41 CD PRO A 4 -8.098 -11.477 -12.387 1.00 0.00 C ATOM 0 HA PRO A 4 -8.685 -8.399 -11.546 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.883 -10.268 -9.866 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.443 -10.011 -11.507 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.653 -12.173 -10.433 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.933 -12.291 -11.624 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.307 -12.225 -12.343 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.559 -11.558 -13.371 1.00 0.00 H new ATOM 49 N LEU A 5 -7.688 -9.988 -8.913 1.00 0.00 N ATOM 50 CA LEU A 5 -6.972 -9.830 -7.664 1.00 0.00 C ATOM 51 C LEU A 5 -6.869 -11.172 -6.947 1.00 0.00 C ATOM 52 O LEU A 5 -7.854 -11.910 -6.872 1.00 0.00 O ATOM 53 CB LEU A 5 -7.711 -8.824 -6.786 1.00 0.00 C ATOM 54 CG LEU A 5 -6.826 -7.863 -5.997 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.658 -7.394 -6.843 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.633 -6.675 -5.504 1.00 0.00 C ATOM 0 H LEU A 5 -8.248 -10.838 -8.972 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.965 -9.465 -7.866 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.379 -8.239 -7.418 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.337 -9.373 -6.083 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.432 -8.396 -5.132 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.040 -6.710 -6.262 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.061 -8.254 -7.147 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.033 -6.881 -7.729 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.984 -6.002 -4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.057 -6.144 -6.356 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.438 -7.025 -4.857 1.00 0.00 H new ATOM 68 N PRO A 6 -5.680 -11.526 -6.426 1.00 0.00 N ATOM 69 CA PRO A 6 -5.489 -12.778 -5.687 1.00 0.00 C ATOM 70 C PRO A 6 -6.226 -12.756 -4.346 1.00 0.00 C ATOM 71 O PRO A 6 -6.562 -11.685 -3.832 1.00 0.00 O ATOM 72 CB PRO A 6 -3.968 -12.855 -5.474 1.00 0.00 C ATOM 73 CG PRO A 6 -3.390 -11.827 -6.387 1.00 0.00 C ATOM 74 CD PRO A 6 -4.431 -10.757 -6.502 1.00 0.00 C ATOM 0 HA PRO A 6 -5.886 -13.639 -6.225 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.705 -12.651 -4.436 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.588 -13.849 -5.710 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.459 -11.426 -5.986 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.159 -12.255 -7.362 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.354 -10.026 -5.697 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.348 -10.208 -7.440 1.00 0.00 H new ATOM 82 N PRO A 7 -6.493 -13.941 -3.772 1.00 0.00 N ATOM 83 CA PRO A 7 -7.246 -14.074 -2.517 1.00 0.00 C ATOM 84 C PRO A 7 -6.669 -13.239 -1.377 1.00 0.00 C ATOM 85 O PRO A 7 -5.515 -13.415 -0.980 1.00 0.00 O ATOM 86 CB PRO A 7 -7.129 -15.566 -2.189 1.00 0.00 C ATOM 87 CG PRO A 7 -6.898 -16.222 -3.500 1.00 0.00 C ATOM 88 CD PRO A 7 -6.084 -15.251 -4.305 1.00 0.00 C ATOM 0 HA PRO A 7 -8.270 -13.718 -2.630 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.306 -15.757 -1.500 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.036 -15.939 -1.713 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.370 -17.167 -3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.842 -16.447 -3.996 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.015 -15.421 -4.178 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.296 -15.335 -5.371 1.00 0.00 H new ATOM 96 N GLY A 8 -7.475 -12.318 -0.866 1.00 0.00 N ATOM 97 CA GLY A 8 -7.080 -11.552 0.298 1.00 0.00 C ATOM 98 C GLY A 8 -6.719 -10.118 -0.025 1.00 0.00 C ATOM 99 O GLY A 8 -6.698 -9.267 0.863 1.00 0.00 O ATOM 0 H GLY A 8 -8.397 -12.088 -1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.894 -11.560 1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.226 -12.037 0.771 1.00 0.00 H new ATOM 103 N TRP A 9 -6.440 -9.839 -1.284 1.00 0.00 N ATOM 104 CA TRP A 9 -6.014 -8.504 -1.683 1.00 0.00 C ATOM 105 C TRP A 9 -7.205 -7.563 -1.798 1.00 0.00 C ATOM 106 O TRP A 9 -8.267 -7.954 -2.285 1.00 0.00 O ATOM 107 CB TRP A 9 -5.262 -8.565 -3.009 1.00 0.00 C ATOM 108 CG TRP A 9 -3.938 -9.241 -2.900 1.00 0.00 C ATOM 109 CD1 TRP A 9 -3.696 -10.571 -3.041 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.680 -8.629 -2.621 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.361 -10.828 -2.876 1.00 0.00 N ATOM 112 CE2 TRP A 9 -1.713 -9.652 -2.609 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.277 -7.316 -2.381 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.367 -9.400 -2.365 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -0.943 -7.070 -2.140 1.00 0.00 C ATOM 116 CH2 TRP A 9 0.000 -8.105 -2.130 1.00 0.00 C ATOM 0 H TRP A 9 -6.499 -10.513 -2.047 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.347 -8.116 -0.913 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -5.873 -9.092 -3.742 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.116 -7.552 -3.384 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.448 -11.317 -3.253 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.921 -11.746 -2.941 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.995 -6.509 -2.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.361 -10.198 -2.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.618 -6.057 -1.955 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.037 -7.875 -1.933 1.00 0.00 H new ATOM 127 N GLU A 10 -7.027 -6.330 -1.343 1.00 0.00 N ATOM 128 CA GLU A 10 -8.085 -5.330 -1.391 1.00 0.00 C ATOM 129 C GLU A 10 -7.571 -4.016 -1.971 1.00 0.00 C ATOM 130 O GLU A 10 -6.478 -3.565 -1.630 1.00 0.00 O ATOM 131 CB GLU A 10 -8.636 -5.085 0.012 1.00 0.00 C ATOM 132 CG GLU A 10 -10.074 -5.536 0.188 1.00 0.00 C ATOM 133 CD GLU A 10 -10.396 -5.895 1.620 1.00 0.00 C ATOM 134 OE1 GLU A 10 -10.249 -5.023 2.503 1.00 0.00 O ATOM 135 OE2 GLU A 10 -10.787 -7.053 1.872 1.00 0.00 O ATOM 0 H GLU A 10 -6.154 -5.997 -0.934 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.878 -5.708 -2.036 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.009 -5.607 0.735 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.567 -4.021 0.239 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.744 -4.742 -0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.262 -6.399 -0.451 1.00 0.00 H new ATOM 142 N GLU A 11 -8.354 -3.412 -2.849 1.00 0.00 N ATOM 143 CA GLU A 11 -8.002 -2.123 -3.425 1.00 0.00 C ATOM 144 C GLU A 11 -8.464 -0.995 -2.510 1.00 0.00 C ATOM 145 O GLU A 11 -9.661 -0.826 -2.269 1.00 0.00 O ATOM 146 CB GLU A 11 -8.629 -1.971 -4.813 1.00 0.00 C ATOM 147 CG GLU A 11 -7.871 -1.016 -5.719 1.00 0.00 C ATOM 148 CD GLU A 11 -8.585 -0.756 -7.029 1.00 0.00 C ATOM 149 OE1 GLU A 11 -9.725 -0.244 -7.000 1.00 0.00 O ATOM 150 OE2 GLU A 11 -8.007 -1.053 -8.099 1.00 0.00 O ATOM 0 H GLU A 11 -9.240 -3.794 -3.180 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.918 -2.070 -3.526 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.678 -2.950 -5.290 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.654 -1.618 -4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.722 -0.070 -5.198 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.882 -1.426 -5.925 1.00 0.00 H new ATOM 157 N LYS A 12 -7.511 -0.242 -1.989 1.00 0.00 N ATOM 158 CA LYS A 12 -7.801 0.851 -1.074 1.00 0.00 C ATOM 159 C LYS A 12 -7.037 2.099 -1.483 1.00 0.00 C ATOM 160 O LYS A 12 -6.221 2.053 -2.391 1.00 0.00 O ATOM 161 CB LYS A 12 -7.408 0.457 0.350 1.00 0.00 C ATOM 162 CG LYS A 12 -8.561 0.479 1.331 1.00 0.00 C ATOM 163 CD LYS A 12 -8.639 -0.816 2.118 1.00 0.00 C ATOM 164 CE LYS A 12 -8.856 -0.553 3.601 1.00 0.00 C ATOM 165 NZ LYS A 12 -10.285 -0.683 3.982 1.00 0.00 N ATOM 0 H LYS A 12 -6.518 -0.369 -2.186 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.870 1.060 -1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.976 -0.544 0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.630 1.134 0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.442 1.318 2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.496 0.637 0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.454 -1.429 1.733 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.719 -1.384 1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.259 -1.253 4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.504 0.449 3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.391 -0.496 5.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.852 0.003 3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.614 -1.647 3.770 1.00 0.00 H new ATOM 179 N VAL A 13 -7.298 3.210 -0.813 1.00 0.00 N ATOM 180 CA VAL A 13 -6.504 4.412 -1.006 1.00 0.00 C ATOM 181 C VAL A 13 -5.881 4.829 0.325 1.00 0.00 C ATOM 182 O VAL A 13 -6.538 4.802 1.369 1.00 0.00 O ATOM 183 CB VAL A 13 -7.333 5.571 -1.626 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.096 6.891 -0.909 1.00 0.00 C ATOM 185 CG2 VAL A 13 -6.998 5.728 -3.099 1.00 0.00 C ATOM 0 H VAL A 13 -8.052 3.304 -0.132 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.712 4.186 -1.720 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.385 5.310 -1.511 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.696 7.672 -1.377 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.381 6.792 0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.041 7.156 -0.974 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.586 6.543 -3.521 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.937 5.951 -3.209 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.231 4.803 -3.626 1.00 0.00 H new ATOM 195 N ASP A 14 -4.610 5.190 0.284 1.00 0.00 N ATOM 196 CA ASP A 14 -3.870 5.531 1.491 1.00 0.00 C ATOM 197 C ASP A 14 -4.172 6.956 1.960 1.00 0.00 C ATOM 198 O ASP A 14 -5.006 7.651 1.380 1.00 0.00 O ATOM 199 CB ASP A 14 -2.369 5.362 1.245 1.00 0.00 C ATOM 200 CG ASP A 14 -1.702 6.642 0.782 1.00 0.00 C ATOM 201 OD1 ASP A 14 -1.968 7.080 -0.355 1.00 0.00 O ATOM 202 OD2 ASP A 14 -0.929 7.229 1.570 1.00 0.00 O ATOM 0 H ASP A 14 -4.065 5.255 -0.576 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.189 4.852 2.282 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.891 5.020 2.163 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.213 4.585 0.496 1.00 0.00 H new ATOM 207 N ASN A 15 -3.478 7.374 3.013 1.00 0.00 N ATOM 208 CA ASN A 15 -3.642 8.705 3.592 1.00 0.00 C ATOM 209 C ASN A 15 -3.380 9.806 2.563 1.00 0.00 C ATOM 210 O ASN A 15 -4.030 10.853 2.579 1.00 0.00 O ATOM 211 CB ASN A 15 -2.701 8.856 4.798 1.00 0.00 C ATOM 212 CG ASN A 15 -1.883 10.138 4.783 1.00 0.00 C ATOM 213 OD1 ASN A 15 -2.356 11.197 5.196 1.00 0.00 O ATOM 214 ND2 ASN A 15 -0.644 10.051 4.319 1.00 0.00 N ATOM 0 H ASN A 15 -2.784 6.799 3.491 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.676 8.813 3.920 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.291 8.824 5.714 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.022 8.004 4.826 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.049 10.879 4.296 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.286 9.156 3.985 1.00 0.00 H new ATOM 221 N LEU A 16 -2.427 9.570 1.672 1.00 0.00 N ATOM 222 CA LEU A 16 -2.065 10.552 0.670 1.00 0.00 C ATOM 223 C LEU A 16 -3.002 10.484 -0.533 1.00 0.00 C ATOM 224 O LEU A 16 -3.393 11.514 -1.078 1.00 0.00 O ATOM 225 CB LEU A 16 -0.616 10.343 0.238 1.00 0.00 C ATOM 226 CG LEU A 16 0.337 11.511 0.522 1.00 0.00 C ATOM 227 CD1 LEU A 16 -0.387 12.671 1.190 1.00 0.00 C ATOM 228 CD2 LEU A 16 1.499 11.048 1.383 1.00 0.00 C ATOM 0 H LEU A 16 -1.892 8.703 1.626 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.164 11.545 1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.231 9.454 0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.601 10.138 -0.832 1.00 0.00 H new ATOM 0 HG LEU A 16 0.723 11.865 -0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.318 13.481 1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.184 13.027 0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.815 12.337 2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.166 11.888 1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.120 10.661 2.329 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.046 10.262 0.863 1.00 0.00 H new ATOM 240 N GLY A 17 -3.357 9.275 -0.954 1.00 0.00 N ATOM 241 CA GLY A 17 -4.321 9.130 -2.023 1.00 0.00 C ATOM 242 C GLY A 17 -3.859 8.200 -3.129 1.00 0.00 C ATOM 243 O GLY A 17 -4.300 8.329 -4.269 1.00 0.00 O ATOM 0 H GLY A 17 -2.996 8.399 -0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.257 8.754 -1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.532 10.111 -2.448 1.00 0.00 H new ATOM 247 N ARG A 18 -2.975 7.263 -2.813 1.00 0.00 N ATOM 248 CA ARG A 18 -2.559 6.273 -3.798 1.00 0.00 C ATOM 249 C ARG A 18 -3.421 5.038 -3.632 1.00 0.00 C ATOM 250 O ARG A 18 -3.572 4.529 -2.518 1.00 0.00 O ATOM 251 CB ARG A 18 -1.070 5.879 -3.677 1.00 0.00 C ATOM 252 CG ARG A 18 -0.076 7.006 -3.897 1.00 0.00 C ATOM 253 CD ARG A 18 0.077 7.884 -2.672 1.00 0.00 C ATOM 254 NE ARG A 18 -0.634 9.148 -2.823 1.00 0.00 N ATOM 255 CZ ARG A 18 -0.043 10.319 -3.065 1.00 0.00 C ATOM 256 NH1 ARG A 18 1.274 10.391 -3.218 1.00 0.00 N ATOM 257 NH2 ARG A 18 -0.766 11.426 -3.153 1.00 0.00 N ATOM 0 H ARG A 18 -2.537 7.167 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.684 6.719 -4.785 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.903 5.459 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.862 5.088 -4.398 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.894 6.586 -4.163 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.402 7.616 -4.740 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.301 7.356 -1.796 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.134 8.080 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.650 9.136 -2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.842 9.547 -3.151 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.718 11.291 -3.403 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.778 11.385 -3.036 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.310 12.319 -3.338 1.00 0.00 H new ATOM 271 N THR A 19 -4.013 4.579 -4.717 1.00 0.00 N ATOM 272 CA THR A 19 -4.842 3.395 -4.675 1.00 0.00 C ATOM 273 C THR A 19 -3.969 2.151 -4.580 1.00 0.00 C ATOM 274 O THR A 19 -3.479 1.639 -5.587 1.00 0.00 O ATOM 275 CB THR A 19 -5.742 3.307 -5.917 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.947 4.620 -6.462 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.084 2.674 -5.577 1.00 0.00 C ATOM 0 H THR A 19 -3.934 5.010 -5.638 1.00 0.00 H new ATOM 0 HA THR A 19 -5.480 3.458 -3.793 1.00 0.00 H new ATOM 0 HB THR A 19 -5.245 2.678 -6.656 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.520 4.559 -7.255 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.701 2.624 -6.474 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.924 1.667 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.590 3.276 -4.822 1.00 0.00 H new ATOM 285 N TYR A 20 -3.767 1.675 -3.362 1.00 0.00 N ATOM 286 CA TYR A 20 -2.882 0.555 -3.128 1.00 0.00 C ATOM 287 C TYR A 20 -3.667 -0.715 -2.864 1.00 0.00 C ATOM 288 O TYR A 20 -4.867 -0.679 -2.591 1.00 0.00 O ATOM 289 CB TYR A 20 -1.920 0.843 -1.970 1.00 0.00 C ATOM 290 CG TYR A 20 -2.552 0.782 -0.597 1.00 0.00 C ATOM 291 CD1 TYR A 20 -3.463 1.745 -0.173 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.226 -0.242 0.280 1.00 0.00 C ATOM 293 CE1 TYR A 20 -4.023 1.689 1.088 1.00 0.00 C ATOM 294 CE2 TYR A 20 -2.784 -0.308 1.541 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.684 0.661 1.940 1.00 0.00 C ATOM 296 OH TYR A 20 -4.236 0.608 3.201 1.00 0.00 O ATOM 0 H TYR A 20 -4.207 2.050 -2.522 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.291 0.408 -4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.099 0.127 -2.010 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.487 1.833 -2.113 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.736 2.549 -0.841 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.523 -1.001 -0.029 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.723 2.448 1.405 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.519 -1.112 2.211 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.894 -0.179 3.675 1.00 0.00 H new ATOM 306 N TYR A 21 -2.971 -1.836 -2.939 1.00 0.00 N ATOM 307 CA TYR A 21 -3.596 -3.134 -2.815 1.00 0.00 C ATOM 308 C TYR A 21 -3.113 -3.790 -1.534 1.00 0.00 C ATOM 309 O TYR A 21 -1.957 -4.204 -1.429 1.00 0.00 O ATOM 310 CB TYR A 21 -3.277 -4.021 -4.035 1.00 0.00 C ATOM 311 CG TYR A 21 -3.874 -3.528 -5.351 1.00 0.00 C ATOM 312 CD1 TYR A 21 -4.127 -2.179 -5.578 1.00 0.00 C ATOM 313 CD2 TYR A 21 -4.189 -4.420 -6.367 1.00 0.00 C ATOM 314 CE1 TYR A 21 -4.686 -1.738 -6.760 1.00 0.00 C ATOM 315 CE2 TYR A 21 -4.746 -3.985 -7.557 1.00 0.00 C ATOM 316 CZ TYR A 21 -4.989 -2.645 -7.748 1.00 0.00 C ATOM 317 OH TYR A 21 -5.554 -2.206 -8.925 1.00 0.00 O ATOM 0 H TYR A 21 -1.962 -1.869 -3.087 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.678 -3.010 -2.777 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.195 -4.090 -4.145 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.642 -5.029 -3.840 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.880 -1.460 -4.811 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.996 -5.473 -6.226 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.884 -0.687 -6.908 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.989 -4.696 -8.333 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.434 -1.816 -8.740 1.00 0.00 H new ATOM 327 N VAL A 22 -3.990 -3.837 -0.551 1.00 0.00 N ATOM 328 CA VAL A 22 -3.646 -4.373 0.751 1.00 0.00 C ATOM 329 C VAL A 22 -4.032 -5.843 0.853 1.00 0.00 C ATOM 330 O VAL A 22 -5.202 -6.210 0.730 1.00 0.00 O ATOM 331 CB VAL A 22 -4.306 -3.564 1.892 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.799 -3.390 1.658 1.00 0.00 C ATOM 333 CG2 VAL A 22 -4.032 -4.209 3.243 1.00 0.00 C ATOM 0 H VAL A 22 -4.952 -3.508 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.565 -4.288 0.861 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.859 -2.570 1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.232 -2.817 2.478 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.961 -2.859 0.720 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.276 -4.369 1.608 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.506 -3.622 4.029 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.437 -5.221 3.252 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.957 -4.247 3.417 1.00 0.00 H new ATOM 343 N ASN A 23 -3.039 -6.684 1.049 1.00 0.00 N ATOM 344 CA ASN A 23 -3.275 -8.103 1.232 1.00 0.00 C ATOM 345 C ASN A 23 -3.797 -8.358 2.646 1.00 0.00 C ATOM 346 O ASN A 23 -3.362 -7.710 3.593 1.00 0.00 O ATOM 347 CB ASN A 23 -1.985 -8.879 0.979 1.00 0.00 C ATOM 348 CG ASN A 23 -2.140 -10.374 1.165 1.00 0.00 C ATOM 349 OD1 ASN A 23 -1.904 -10.898 2.248 1.00 0.00 O ATOM 350 ND2 ASN A 23 -2.535 -11.065 0.111 1.00 0.00 N ATOM 0 H ASN A 23 -2.057 -6.410 1.086 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.025 -8.445 0.519 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.642 -8.680 -0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.211 -8.514 1.654 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.655 -12.076 0.179 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.720 -10.588 -0.771 1.00 0.00 H new ATOM 357 N HIS A 24 -4.744 -9.274 2.790 1.00 0.00 N ATOM 358 CA HIS A 24 -5.334 -9.553 4.101 1.00 0.00 C ATOM 359 C HIS A 24 -4.825 -10.870 4.679 1.00 0.00 C ATOM 360 O HIS A 24 -5.131 -11.214 5.818 1.00 0.00 O ATOM 361 CB HIS A 24 -6.862 -9.588 4.011 1.00 0.00 C ATOM 362 CG HIS A 24 -7.506 -8.248 4.186 1.00 0.00 C ATOM 363 ND1 HIS A 24 -8.652 -8.059 4.917 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.164 -7.030 3.704 1.00 0.00 C ATOM 365 CE1 HIS A 24 -8.993 -6.786 4.877 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.108 -6.135 4.146 1.00 0.00 N ATOM 0 H HIS A 24 -5.121 -9.835 2.026 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.031 -8.746 4.768 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.151 -9.996 3.043 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.246 -10.268 4.771 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.307 -6.804 3.086 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.853 -6.349 5.362 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.122 -5.135 3.943 1.00 0.00 H new ATOM 375 N ASN A 25 -4.042 -11.595 3.895 1.00 0.00 N ATOM 376 CA ASN A 25 -3.498 -12.879 4.329 1.00 0.00 C ATOM 377 C ASN A 25 -2.221 -12.659 5.135 1.00 0.00 C ATOM 378 O ASN A 25 -2.192 -12.865 6.348 1.00 0.00 O ATOM 379 CB ASN A 25 -3.209 -13.765 3.111 1.00 0.00 C ATOM 380 CG ASN A 25 -3.860 -15.132 3.208 1.00 0.00 C ATOM 381 OD1 ASN A 25 -3.209 -16.119 3.545 1.00 0.00 O ATOM 382 ND2 ASN A 25 -5.145 -15.207 2.892 1.00 0.00 N ATOM 0 H ASN A 25 -3.767 -11.318 2.953 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.231 -13.379 4.962 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.563 -13.263 2.211 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.131 -13.888 3.005 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.626 -16.106 2.924 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.652 -14.366 2.617 1.00 0.00 H new ATOM 389 N ASN A 26 -1.174 -12.215 4.454 1.00 0.00 N ATOM 390 CA ASN A 26 0.090 -11.895 5.108 1.00 0.00 C ATOM 391 C ASN A 26 0.212 -10.386 5.294 1.00 0.00 C ATOM 392 O ASN A 26 1.140 -9.897 5.942 1.00 0.00 O ATOM 393 CB ASN A 26 1.270 -12.427 4.292 1.00 0.00 C ATOM 394 CG ASN A 26 2.506 -12.642 5.143 1.00 0.00 C ATOM 395 OD1 ASN A 26 2.414 -13.082 6.291 1.00 0.00 O ATOM 396 ND2 ASN A 26 3.667 -12.326 4.595 1.00 0.00 N ATOM 0 H ASN A 26 -1.174 -12.067 3.445 1.00 0.00 H new ATOM 0 HA ASN A 26 0.107 -12.375 6.086 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.988 -13.368 3.820 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.501 -11.725 3.490 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.530 -12.443 5.126 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.699 -11.965 3.642 1.00 0.00 H new ATOM 403 N ARG A 27 -0.737 -9.668 4.701 1.00 0.00 N ATOM 404 CA ARG A 27 -0.865 -8.218 4.851 1.00 0.00 C ATOM 405 C ARG A 27 0.275 -7.457 4.180 1.00 0.00 C ATOM 406 O ARG A 27 0.840 -6.522 4.751 1.00 0.00 O ATOM 407 CB ARG A 27 -0.993 -7.813 6.322 1.00 0.00 C ATOM 408 CG ARG A 27 -2.117 -8.525 7.056 1.00 0.00 C ATOM 409 CD ARG A 27 -3.341 -7.638 7.180 1.00 0.00 C ATOM 410 NE ARG A 27 -3.991 -7.789 8.480 1.00 0.00 N ATOM 411 CZ ARG A 27 -4.387 -6.769 9.239 1.00 0.00 C ATOM 412 NH1 ARG A 27 -4.204 -5.519 8.836 1.00 0.00 N ATOM 413 NH2 ARG A 27 -4.972 -7.001 10.410 1.00 0.00 N ATOM 0 H ARG A 27 -1.448 -10.079 4.096 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.785 -7.939 4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.051 -8.020 6.830 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.157 -6.737 6.380 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.380 -9.439 6.524 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.777 -8.820 8.049 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.051 -6.597 7.037 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.049 -7.883 6.389 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.151 -8.734 8.828 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.757 -5.333 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.510 -4.744 9.424 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.117 -7.960 10.726 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.276 -6.220 10.992 1.00 0.00 H new ATOM 427 N SER A 28 0.623 -7.875 2.972 1.00 0.00 N ATOM 428 CA SER A 28 1.524 -7.109 2.125 1.00 0.00 C ATOM 429 C SER A 28 0.802 -5.866 1.594 1.00 0.00 C ATOM 430 O SER A 28 -0.326 -5.960 1.103 1.00 0.00 O ATOM 431 CB SER A 28 2.004 -7.992 0.973 1.00 0.00 C ATOM 432 OG SER A 28 1.539 -9.325 1.141 1.00 0.00 O ATOM 0 H SER A 28 0.293 -8.745 2.555 1.00 0.00 H new ATOM 0 HA SER A 28 2.389 -6.782 2.702 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.644 -7.592 0.025 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.093 -7.983 0.929 1.00 0.00 H new ATOM 0 HG SER A 28 1.853 -9.877 0.395 1.00 0.00 H new ATOM 438 N THR A 29 1.437 -4.707 1.707 1.00 0.00 N ATOM 439 CA THR A 29 0.791 -3.453 1.337 1.00 0.00 C ATOM 440 C THR A 29 1.549 -2.725 0.225 1.00 0.00 C ATOM 441 O THR A 29 2.285 -1.772 0.483 1.00 0.00 O ATOM 442 CB THR A 29 0.679 -2.525 2.561 1.00 0.00 C ATOM 443 OG1 THR A 29 1.742 -2.807 3.482 1.00 0.00 O ATOM 444 CG2 THR A 29 -0.658 -2.706 3.259 1.00 0.00 C ATOM 0 H THR A 29 2.393 -4.608 2.050 1.00 0.00 H new ATOM 0 HA THR A 29 -0.203 -3.704 0.967 1.00 0.00 H new ATOM 0 HB THR A 29 0.754 -1.494 2.216 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.668 -2.213 4.258 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.712 -2.040 4.120 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.465 -2.470 2.566 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.757 -3.739 3.593 1.00 0.00 H new ATOM 452 N GLN A 30 1.378 -3.177 -1.008 1.00 0.00 N ATOM 453 CA GLN A 30 2.005 -2.519 -2.145 1.00 0.00 C ATOM 454 C GLN A 30 0.967 -1.741 -2.946 1.00 0.00 C ATOM 455 O GLN A 30 -0.199 -2.125 -2.992 1.00 0.00 O ATOM 456 CB GLN A 30 2.719 -3.535 -3.038 1.00 0.00 C ATOM 457 CG GLN A 30 1.884 -4.753 -3.390 1.00 0.00 C ATOM 458 CD GLN A 30 2.684 -5.826 -4.073 1.00 0.00 C ATOM 459 OE1 GLN A 30 3.777 -6.181 -3.637 1.00 0.00 O ATOM 460 NE2 GLN A 30 2.153 -6.342 -5.156 1.00 0.00 N ATOM 0 H GLN A 30 0.814 -3.992 -1.247 1.00 0.00 H new ATOM 0 HA GLN A 30 2.750 -1.819 -1.766 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.024 -3.040 -3.960 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.629 -3.865 -2.537 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.440 -5.159 -2.481 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.062 -4.450 -4.038 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.243 -6.017 -5.482 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.650 -7.068 -5.672 1.00 0.00 H new ATOM 469 N TRP A 31 1.379 -0.653 -3.586 1.00 0.00 N ATOM 470 CA TRP A 31 0.445 0.154 -4.363 1.00 0.00 C ATOM 471 C TRP A 31 0.270 -0.398 -5.776 1.00 0.00 C ATOM 472 O TRP A 31 -0.359 0.235 -6.623 1.00 0.00 O ATOM 473 CB TRP A 31 0.873 1.626 -4.444 1.00 0.00 C ATOM 474 CG TRP A 31 1.774 2.095 -3.340 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.087 1.797 -3.187 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.442 2.980 -2.270 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.593 2.410 -2.072 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.604 3.153 -1.492 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.281 3.639 -1.890 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.632 3.955 -0.359 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.306 4.439 -0.770 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.475 4.596 -0.014 1.00 0.00 C ATOM 0 H TRP A 31 2.340 -0.312 -3.584 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.508 0.102 -3.836 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.378 1.788 -5.396 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.022 2.248 -4.448 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.655 1.164 -3.852 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.551 2.326 -1.731 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.627 3.526 -2.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.532 4.068 0.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.593 4.956 -0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.462 5.235 0.857 1.00 0.00 H new ATOM 493 N HIS A 32 0.835 -1.568 -6.034 1.00 0.00 N ATOM 494 CA HIS A 32 0.732 -2.189 -7.350 1.00 0.00 C ATOM 495 C HIS A 32 0.121 -3.581 -7.246 1.00 0.00 C ATOM 496 O HIS A 32 0.385 -4.310 -6.289 1.00 0.00 O ATOM 497 CB HIS A 32 2.100 -2.262 -8.045 1.00 0.00 C ATOM 498 CG HIS A 32 3.261 -2.501 -7.123 1.00 0.00 C ATOM 499 ND1 HIS A 32 3.738 -3.758 -6.814 1.00 0.00 N ATOM 500 CD2 HIS A 32 4.041 -1.631 -6.439 1.00 0.00 C ATOM 501 CE1 HIS A 32 4.753 -3.647 -5.979 1.00 0.00 C ATOM 502 NE2 HIS A 32 4.960 -2.366 -5.738 1.00 0.00 N ATOM 0 H HIS A 32 1.369 -2.107 -5.352 1.00 0.00 H new ATOM 0 HA HIS A 32 0.077 -1.563 -7.956 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.073 -3.060 -8.787 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.268 -1.330 -8.585 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.954 -0.554 -6.445 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.320 -4.467 -5.562 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.685 -1.986 -5.130 1.00 0.00 H new ATOM 511 N ARG A 33 -0.694 -3.935 -8.231 1.00 0.00 N ATOM 512 CA ARG A 33 -1.330 -5.245 -8.290 1.00 0.00 C ATOM 513 C ARG A 33 -0.293 -6.364 -8.357 1.00 0.00 C ATOM 514 O ARG A 33 0.566 -6.379 -9.236 1.00 0.00 O ATOM 515 CB ARG A 33 -2.254 -5.320 -9.505 1.00 0.00 C ATOM 516 CG ARG A 33 -3.039 -6.619 -9.605 1.00 0.00 C ATOM 517 CD ARG A 33 -3.996 -6.596 -10.787 1.00 0.00 C ATOM 518 NE ARG A 33 -3.372 -6.044 -11.991 1.00 0.00 N ATOM 519 CZ ARG A 33 -4.048 -5.663 -13.073 1.00 0.00 C ATOM 520 NH1 ARG A 33 -5.370 -5.766 -13.108 1.00 0.00 N ATOM 521 NH2 ARG A 33 -3.394 -5.181 -14.123 1.00 0.00 N ATOM 0 H ARG A 33 -0.933 -3.323 -9.011 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.913 -5.379 -7.379 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.955 -4.486 -9.468 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.659 -5.196 -10.410 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.349 -7.456 -9.709 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.599 -6.780 -8.684 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.343 -7.609 -10.991 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.874 -6.003 -10.530 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.357 -5.945 -12.002 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.874 -6.139 -12.303 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.883 -5.473 -13.940 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.377 -5.104 -14.099 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.908 -4.888 -14.954 1.00 0.00 H new ATOM 535 N PRO A 34 -0.374 -7.316 -7.417 1.00 0.00 N ATOM 536 CA PRO A 34 0.558 -8.451 -7.334 1.00 0.00 C ATOM 537 C PRO A 34 0.358 -9.496 -8.439 1.00 0.00 C ATOM 538 O PRO A 34 0.109 -10.672 -8.151 1.00 0.00 O ATOM 539 CB PRO A 34 0.233 -9.071 -5.976 1.00 0.00 C ATOM 540 CG PRO A 34 -1.172 -8.673 -5.694 1.00 0.00 C ATOM 541 CD PRO A 34 -1.378 -7.339 -6.341 1.00 0.00 C ATOM 0 HA PRO A 34 1.589 -8.118 -7.452 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.338 -10.156 -6.003 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.909 -8.705 -5.203 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.870 -9.409 -6.093 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.350 -8.614 -4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.389 -7.236 -6.734 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.227 -6.523 -5.634 1.00 0.00 H new ATOM 549 N SER A 35 0.445 -9.062 -9.693 1.00 0.00 N ATOM 550 CA SER A 35 0.356 -9.964 -10.840 1.00 0.00 C ATOM 551 C SER A 35 0.790 -9.249 -12.102 1.00 0.00 C ATOM 552 O SER A 35 1.747 -9.638 -12.776 1.00 0.00 O ATOM 553 CB SER A 35 -1.071 -10.512 -11.014 1.00 0.00 C ATOM 554 OG SER A 35 -1.965 -9.945 -10.069 1.00 0.00 O ATOM 0 H SER A 35 0.578 -8.082 -9.943 1.00 0.00 H new ATOM 0 HA SER A 35 1.022 -10.806 -10.654 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.423 -10.298 -12.023 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.062 -11.596 -10.902 1.00 0.00 H new ATOM 0 HG SER A 35 -2.863 -10.312 -10.207 1.00 0.00 H new ATOM 560 N LEU A 36 0.083 -8.192 -12.376 1.00 0.00 N ATOM 561 CA LEU A 36 0.309 -7.364 -13.548 1.00 0.00 C ATOM 562 C LEU A 36 -0.389 -6.027 -13.352 1.00 0.00 C ATOM 563 O LEU A 36 -0.713 -5.709 -12.194 1.00 0.00 O ATOM 564 CB LEU A 36 -0.217 -8.062 -14.804 1.00 0.00 C ATOM 565 CG LEU A 36 0.519 -7.725 -16.107 1.00 0.00 C ATOM 566 CD1 LEU A 36 2.028 -7.700 -15.896 1.00 0.00 C ATOM 567 CD2 LEU A 36 0.149 -8.721 -17.193 1.00 0.00 C ATOM 568 OXT LEU A 36 -0.639 -5.313 -14.343 1.00 0.00 O ATOM 0 H LEU A 36 -0.683 -7.866 -11.787 1.00 0.00 H new ATOM 0 HA LEU A 36 1.379 -7.200 -13.676 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.166 -9.139 -14.647 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.270 -7.807 -14.926 1.00 0.00 H new ATOM 0 HG LEU A 36 0.209 -6.729 -16.424 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.523 -7.459 -16.837 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.279 -6.946 -15.150 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.363 -8.678 -15.550 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.678 -8.470 -18.112 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.429 -9.726 -16.876 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.926 -8.683 -17.371 1.00 0.00 H new TER 580 LEU A 36