USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 201 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 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.295 X(o=-0.3,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 HIS : no HD1:sc= -1.25 K(o=-1.2,f=-0.28) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.563 K(o=-0.56,f=-0.057) USER MOD Single : A 83 GLN : amide:sc=-0.00124 X(o=-0.0012,f=0) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 13.104 4.110 -15.504 1.00 0.00 N ATOM 2 CA TRP A 57 13.581 3.381 -14.300 1.00 0.00 C ATOM 3 C TRP A 57 12.448 2.603 -13.640 1.00 0.00 C ATOM 4 O TRP A 57 11.313 2.614 -14.118 1.00 0.00 O ATOM 5 CB TRP A 57 14.166 4.397 -13.315 1.00 0.00 C ATOM 6 CG TRP A 57 15.372 3.890 -12.586 1.00 0.00 C ATOM 7 CD1 TRP A 57 15.611 3.966 -11.245 1.00 0.00 C ATOM 8 CD2 TRP A 57 16.507 3.231 -13.159 1.00 0.00 C ATOM 9 NE1 TRP A 57 16.824 3.394 -10.947 1.00 0.00 N ATOM 10 CE2 TRP A 57 17.393 2.935 -12.107 1.00 0.00 C ATOM 11 CE3 TRP A 57 16.860 2.861 -14.460 1.00 0.00 C ATOM 12 CZ2 TRP A 57 18.608 2.287 -12.315 1.00 0.00 C ATOM 13 CZ3 TRP A 57 18.066 2.218 -14.666 1.00 0.00 C ATOM 14 CH2 TRP A 57 18.928 1.937 -13.599 1.00 0.00 C ATOM 0 HA TRP A 57 14.344 2.661 -14.597 1.00 0.00 H new ATOM 0 HB2 TRP A 57 14.432 5.305 -13.856 1.00 0.00 H new ATOM 0 HB3 TRP A 57 13.400 4.671 -12.589 1.00 0.00 H new ATOM 0 HD1 TRP A 57 14.943 4.411 -10.522 1.00 0.00 H new ATOM 0 HE1 TRP A 57 17.234 3.323 -10.016 1.00 0.00 H new ATOM 0 HE3 TRP A 57 16.202 3.074 -15.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 19.274 2.069 -11.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 18.348 1.927 -15.667 1.00 0.00 H new ATOM 0 HH2 TRP A 57 19.864 1.434 -13.793 1.00 0.00 H new ATOM 25 N GLY A 58 12.762 1.929 -12.540 1.00 0.00 N ATOM 26 CA GLY A 58 11.758 1.155 -11.832 1.00 0.00 C ATOM 27 C GLY A 58 12.369 0.122 -10.905 1.00 0.00 C ATOM 28 O GLY A 58 11.772 -0.243 -9.892 1.00 0.00 O ATOM 0 H GLY A 58 13.694 1.904 -12.125 1.00 0.00 H new ATOM 0 HA2 GLY A 58 11.126 1.829 -11.254 1.00 0.00 H new ATOM 0 HA3 GLY A 58 11.114 0.654 -12.555 1.00 0.00 H new ATOM 32 N GLN A 59 13.563 -0.348 -11.251 1.00 0.00 N ATOM 33 CA GLN A 59 14.255 -1.345 -10.442 1.00 0.00 C ATOM 34 C GLN A 59 14.716 -0.746 -9.115 1.00 0.00 C ATOM 35 O GLN A 59 14.933 0.462 -9.012 1.00 0.00 O ATOM 36 CB GLN A 59 15.455 -1.909 -11.206 1.00 0.00 C ATOM 37 CG GLN A 59 16.562 -0.894 -11.439 1.00 0.00 C ATOM 38 CD GLN A 59 17.491 -1.294 -12.568 1.00 0.00 C ATOM 39 OE1 GLN A 59 17.268 -0.940 -13.726 1.00 0.00 O ATOM 40 NE2 GLN A 59 18.541 -2.036 -12.236 1.00 0.00 N ATOM 0 H GLN A 59 14.071 -0.055 -12.085 1.00 0.00 H new ATOM 0 HA GLN A 59 13.556 -2.154 -10.230 1.00 0.00 H new ATOM 0 HB2 GLN A 59 15.861 -2.756 -10.653 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.115 -2.290 -12.169 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.119 0.076 -11.664 1.00 0.00 H new ATOM 0 HG3 GLN A 59 17.140 -0.775 -10.523 1.00 0.00 H new ATOM 0 HE21 GLN A 59 18.687 -2.307 -11.263 1.00 0.00 H new ATOM 0 HE22 GLN A 59 19.201 -2.335 -12.953 1.00 0.00 H new ATOM 49 N PRO A 60 14.871 -1.586 -8.077 1.00 0.00 N ATOM 50 CA PRO A 60 15.309 -1.132 -6.754 1.00 0.00 C ATOM 51 C PRO A 60 16.758 -0.658 -6.755 1.00 0.00 C ATOM 52 O PRO A 60 17.590 -1.172 -7.501 1.00 0.00 O ATOM 53 CB PRO A 60 15.157 -2.378 -5.878 1.00 0.00 C ATOM 54 CG PRO A 60 15.242 -3.524 -6.827 1.00 0.00 C ATOM 55 CD PRO A 60 14.633 -3.041 -8.113 1.00 0.00 C ATOM 0 HA PRO A 60 14.728 -0.278 -6.406 1.00 0.00 H new ATOM 0 HB2 PRO A 60 15.943 -2.430 -5.124 1.00 0.00 H new ATOM 0 HB3 PRO A 60 14.205 -2.374 -5.347 1.00 0.00 H new ATOM 0 HG2 PRO A 60 16.277 -3.831 -6.976 1.00 0.00 H new ATOM 0 HG3 PRO A 60 14.705 -4.391 -6.442 1.00 0.00 H new ATOM 0 HD2 PRO A 60 15.104 -3.504 -8.980 1.00 0.00 H new ATOM 0 HD3 PRO A 60 13.569 -3.273 -8.166 1.00 0.00 H new ATOM 63 N HIS A 61 17.051 0.327 -5.912 1.00 0.00 N ATOM 64 CA HIS A 61 18.400 0.872 -5.813 1.00 0.00 C ATOM 65 C HIS A 61 19.166 0.220 -4.668 1.00 0.00 C ATOM 66 O HIS A 61 20.387 0.075 -4.728 1.00 0.00 O ATOM 67 CB HIS A 61 18.347 2.387 -5.610 1.00 0.00 C ATOM 68 CG HIS A 61 19.681 3.056 -5.736 1.00 0.00 C ATOM 69 ND1 HIS A 61 19.908 4.360 -5.353 1.00 0.00 N ATOM 70 CD2 HIS A 61 20.864 2.592 -6.207 1.00 0.00 C ATOM 71 CE1 HIS A 61 21.172 4.671 -5.583 1.00 0.00 C ATOM 72 NE2 HIS A 61 21.773 3.615 -6.100 1.00 0.00 N ATOM 0 H HIS A 61 16.373 0.764 -5.288 1.00 0.00 H new ATOM 0 HA HIS A 61 18.922 0.656 -6.745 1.00 0.00 H new ATOM 0 HB2 HIS A 61 17.663 2.819 -6.340 1.00 0.00 H new ATOM 0 HB3 HIS A 61 17.935 2.599 -4.623 1.00 0.00 H new ATOM 0 HD2 HIS A 61 21.056 1.602 -6.594 1.00 0.00 H new ATOM 0 HE1 HIS A 61 21.634 5.626 -5.382 1.00 0.00 H new ATOM 0 HE2 HIS A 61 22.754 3.567 -6.375 1.00 0.00 H new ATOM 81 N GLY A 62 18.442 -0.172 -3.625 1.00 0.00 N ATOM 82 CA GLY A 62 19.069 -0.806 -2.480 1.00 0.00 C ATOM 83 C GLY A 62 18.414 -2.123 -2.115 1.00 0.00 C ATOM 84 O GLY A 62 19.098 -3.097 -1.801 1.00 0.00 O ATOM 0 H GLY A 62 17.431 -0.062 -3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 62 20.124 -0.976 -2.695 1.00 0.00 H new ATOM 0 HA3 GLY A 62 19.023 -0.132 -1.625 1.00 0.00 H new ATOM 88 N GLY A 63 17.086 -2.153 -2.158 1.00 0.00 N ATOM 89 CA GLY A 63 16.361 -3.367 -1.827 1.00 0.00 C ATOM 90 C GLY A 63 14.869 -3.235 -2.064 1.00 0.00 C ATOM 91 O GLY A 63 14.138 -2.751 -1.201 1.00 0.00 O ATOM 0 H GLY A 63 16.499 -1.360 -2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 63 16.749 -4.192 -2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 63 16.539 -3.619 -0.782 1.00 0.00 H new ATOM 95 N GLY A 64 14.418 -3.668 -3.237 1.00 0.00 N ATOM 96 CA GLY A 64 13.007 -3.588 -3.563 1.00 0.00 C ATOM 97 C GLY A 64 12.482 -2.166 -3.527 1.00 0.00 C ATOM 98 O GLY A 64 13.256 -1.212 -3.444 1.00 0.00 O ATOM 0 H GLY A 64 15.005 -4.073 -3.967 1.00 0.00 H new ATOM 0 HA2 GLY A 64 12.842 -4.007 -4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.440 -4.199 -2.861 1.00 0.00 H new ATOM 102 N TRP A 65 11.163 -2.024 -3.596 1.00 0.00 N ATOM 103 CA TRP A 65 10.531 -0.709 -3.578 1.00 0.00 C ATOM 104 C TRP A 65 9.159 -0.777 -2.916 1.00 0.00 C ATOM 105 O TRP A 65 8.989 -0.360 -1.770 1.00 0.00 O ATOM 106 CB TRP A 65 10.398 -0.156 -5.003 1.00 0.00 C ATOM 107 CG TRP A 65 10.338 -1.221 -6.059 1.00 0.00 C ATOM 108 CD1 TRP A 65 11.342 -2.074 -6.419 1.00 0.00 C ATOM 109 CD2 TRP A 65 9.219 -1.546 -6.890 1.00 0.00 C ATOM 110 NE1 TRP A 65 10.914 -2.911 -7.418 1.00 0.00 N ATOM 111 CE2 TRP A 65 9.614 -2.607 -7.727 1.00 0.00 C ATOM 112 CE3 TRP A 65 7.919 -1.044 -7.007 1.00 0.00 C ATOM 113 CZ2 TRP A 65 8.757 -3.173 -8.667 1.00 0.00 C ATOM 114 CZ3 TRP A 65 7.070 -1.607 -7.940 1.00 0.00 C ATOM 115 CH2 TRP A 65 7.491 -2.663 -8.760 1.00 0.00 C ATOM 0 H TRP A 65 10.510 -2.804 -3.665 1.00 0.00 H new ATOM 0 HA TRP A 65 11.165 -0.039 -2.997 1.00 0.00 H new ATOM 0 HB2 TRP A 65 9.497 0.455 -5.064 1.00 0.00 H new ATOM 0 HB3 TRP A 65 11.243 0.501 -5.209 1.00 0.00 H new ATOM 0 HD1 TRP A 65 12.329 -2.088 -5.981 1.00 0.00 H new ATOM 0 HE1 TRP A 65 11.473 -3.641 -7.859 1.00 0.00 H new ATOM 0 HE3 TRP A 65 7.585 -0.231 -6.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 9.080 -3.986 -9.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.064 -1.227 -8.039 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.803 -3.082 -9.479 1.00 0.00 H new ATOM 126 N GLY A 66 8.188 -1.305 -3.647 1.00 0.00 N ATOM 127 CA GLY A 66 6.839 -1.422 -3.122 1.00 0.00 C ATOM 128 C GLY A 66 6.425 -2.863 -2.887 1.00 0.00 C ATOM 129 O GLY A 66 5.426 -3.126 -2.219 1.00 0.00 O ATOM 0 H GLY A 66 8.309 -1.656 -4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 66 6.769 -0.871 -2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.141 -0.957 -3.818 1.00 0.00 H new ATOM 133 N GLN A 67 7.195 -3.801 -3.437 1.00 0.00 N ATOM 134 CA GLN A 67 6.898 -5.222 -3.282 1.00 0.00 C ATOM 135 C GLN A 67 6.824 -5.607 -1.805 1.00 0.00 C ATOM 136 O GLN A 67 7.435 -4.959 -0.955 1.00 0.00 O ATOM 137 CB GLN A 67 7.959 -6.065 -3.991 1.00 0.00 C ATOM 138 CG GLN A 67 9.331 -5.997 -3.338 1.00 0.00 C ATOM 139 CD GLN A 67 10.407 -6.668 -4.169 1.00 0.00 C ATOM 140 OE1 GLN A 67 10.867 -7.762 -3.843 1.00 0.00 O ATOM 141 NE2 GLN A 67 10.813 -6.014 -5.251 1.00 0.00 N ATOM 0 H GLN A 67 8.027 -3.602 -3.992 1.00 0.00 H new ATOM 0 HA GLN A 67 5.926 -5.417 -3.736 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.629 -7.104 -4.015 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.042 -5.733 -5.026 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.601 -4.953 -3.176 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.286 -6.471 -2.357 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.404 -5.109 -5.483 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.534 -6.417 -5.850 1.00 0.00 H new ATOM 150 N PRO A 68 6.074 -6.673 -1.482 1.00 0.00 N ATOM 151 CA PRO A 68 5.925 -7.144 -0.102 1.00 0.00 C ATOM 152 C PRO A 68 7.203 -7.779 0.434 1.00 0.00 C ATOM 153 O PRO A 68 8.010 -8.314 -0.327 1.00 0.00 O ATOM 154 CB PRO A 68 4.811 -8.188 -0.198 1.00 0.00 C ATOM 155 CG PRO A 68 4.868 -8.675 -1.604 1.00 0.00 C ATOM 156 CD PRO A 68 5.313 -7.503 -2.435 1.00 0.00 C ATOM 0 HA PRO A 68 5.702 -6.327 0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.969 -9.002 0.510 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.839 -7.752 0.031 1.00 0.00 H new ATOM 0 HG2 PRO A 68 5.565 -9.507 -1.700 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.893 -9.036 -1.931 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.932 -7.819 -3.275 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.464 -6.960 -2.851 1.00 0.00 H new ATOM 164 N HIS A 69 7.380 -7.718 1.750 1.00 0.00 N ATOM 165 CA HIS A 69 8.559 -8.289 2.390 1.00 0.00 C ATOM 166 C HIS A 69 8.261 -9.683 2.932 1.00 0.00 C ATOM 167 O HIS A 69 9.148 -10.535 3.003 1.00 0.00 O ATOM 168 CB HIS A 69 9.042 -7.381 3.521 1.00 0.00 C ATOM 169 CG HIS A 69 10.287 -7.870 4.194 1.00 0.00 C ATOM 170 ND1 HIS A 69 10.736 -7.375 5.399 1.00 0.00 N ATOM 171 CD2 HIS A 69 11.179 -8.820 3.823 1.00 0.00 C ATOM 172 CE1 HIS A 69 11.852 -7.996 5.741 1.00 0.00 C ATOM 173 NE2 HIS A 69 12.141 -8.879 4.802 1.00 0.00 N ATOM 0 H HIS A 69 6.722 -7.279 2.394 1.00 0.00 H new ATOM 0 HA HIS A 69 9.346 -8.371 1.640 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.223 -6.383 3.122 1.00 0.00 H new ATOM 0 HB3 HIS A 69 8.250 -7.288 4.264 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.141 -9.419 2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.429 -7.813 6.635 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.948 -9.503 4.804 1.00 0.00 H new ATOM 182 N GLY A 70 7.008 -9.910 3.312 1.00 0.00 N ATOM 183 CA GLY A 70 6.615 -11.202 3.841 1.00 0.00 C ATOM 184 C GLY A 70 5.158 -11.522 3.572 1.00 0.00 C ATOM 185 O GLY A 70 4.529 -12.265 4.324 1.00 0.00 O ATOM 0 H GLY A 70 6.257 -9.221 3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 70 7.241 -11.977 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 70 6.795 -11.221 4.916 1.00 0.00 H new ATOM 189 N GLY A 71 4.620 -10.958 2.495 1.00 0.00 N ATOM 190 CA GLY A 71 3.232 -11.200 2.147 1.00 0.00 C ATOM 191 C GLY A 71 2.714 -10.223 1.110 1.00 0.00 C ATOM 192 O GLY A 71 3.071 -10.307 -0.065 1.00 0.00 O ATOM 0 H GLY A 71 5.120 -10.338 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 71 3.128 -12.217 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.618 -11.131 3.045 1.00 0.00 H new ATOM 196 N GLY A 72 1.869 -9.293 1.545 1.00 0.00 N ATOM 197 CA GLY A 72 1.314 -8.308 0.634 1.00 0.00 C ATOM 198 C GLY A 72 1.523 -6.887 1.118 1.00 0.00 C ATOM 199 O GLY A 72 2.437 -6.616 1.897 1.00 0.00 O ATOM 0 H GLY A 72 1.559 -9.204 2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 72 1.774 -8.426 -0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.247 -8.493 0.510 1.00 0.00 H new ATOM 203 N TRP A 73 0.677 -5.976 0.649 1.00 0.00 N ATOM 204 CA TRP A 73 0.774 -4.571 1.031 1.00 0.00 C ATOM 205 C TRP A 73 -0.605 -3.920 1.060 1.00 0.00 C ATOM 206 O TRP A 73 -1.200 -3.747 2.124 1.00 0.00 O ATOM 207 CB TRP A 73 1.694 -3.813 0.064 1.00 0.00 C ATOM 208 CG TRP A 73 1.790 -4.444 -1.294 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.361 -5.646 -1.599 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.300 -3.907 -2.528 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.251 -5.893 -2.944 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.606 -4.839 -3.538 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.631 -2.730 -2.878 1.00 0.00 C ATOM 214 CZ2 TRP A 73 1.266 -4.630 -4.872 1.00 0.00 C ATOM 215 CZ3 TRP A 73 0.296 -2.524 -4.202 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.612 -3.470 -5.186 1.00 0.00 C ATOM 0 H TRP A 73 -0.084 -6.185 0.003 1.00 0.00 H new ATOM 0 HA TRP A 73 1.200 -4.523 2.033 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.330 -2.791 -0.044 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.692 -3.752 0.498 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.831 -6.306 -0.885 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.593 -6.725 -3.424 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.381 -1.995 -2.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.510 -5.358 -5.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.219 -1.617 -4.484 1.00 0.00 H new ATOM 0 HH2 TRP A 73 0.334 -3.280 -6.212 1.00 0.00 H new ATOM 227 N GLY A 74 -1.106 -3.564 -0.116 1.00 0.00 N ATOM 228 CA GLY A 74 -2.413 -2.937 -0.209 1.00 0.00 C ATOM 229 C GLY A 74 -3.416 -3.785 -0.972 1.00 0.00 C ATOM 230 O GLY A 74 -4.583 -3.413 -1.091 1.00 0.00 O ATOM 0 H GLY A 74 -0.631 -3.698 -1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.793 -2.747 0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.313 -1.969 -0.700 1.00 0.00 H new ATOM 234 N GLN A 75 -2.963 -4.924 -1.488 1.00 0.00 N ATOM 235 CA GLN A 75 -3.834 -5.821 -2.241 1.00 0.00 C ATOM 236 C GLN A 75 -5.027 -6.261 -1.395 1.00 0.00 C ATOM 237 O GLN A 75 -4.955 -6.277 -0.167 1.00 0.00 O ATOM 238 CB GLN A 75 -3.048 -7.047 -2.713 1.00 0.00 C ATOM 239 CG GLN A 75 -2.594 -7.953 -1.581 1.00 0.00 C ATOM 240 CD GLN A 75 -1.897 -9.204 -2.077 1.00 0.00 C ATOM 241 OE1 GLN A 75 -2.523 -10.252 -2.244 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.595 -9.101 -2.317 1.00 0.00 N ATOM 0 H GLN A 75 -2.000 -5.247 -1.399 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.209 -5.280 -3.110 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.668 -7.622 -3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.174 -6.714 -3.273 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.919 -7.401 -0.928 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.458 -8.237 -0.980 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -0.117 -8.213 -2.165 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.073 -9.910 -2.654 1.00 0.00 H new ATOM 251 N PRO A 76 -6.146 -6.624 -2.045 1.00 0.00 N ATOM 252 CA PRO A 76 -7.356 -7.065 -1.346 1.00 0.00 C ATOM 253 C PRO A 76 -7.152 -8.387 -0.615 1.00 0.00 C ATOM 254 O PRO A 76 -6.311 -9.199 -1.002 1.00 0.00 O ATOM 255 CB PRO A 76 -8.384 -7.229 -2.468 1.00 0.00 C ATOM 256 CG PRO A 76 -7.578 -7.428 -3.703 1.00 0.00 C ATOM 257 CD PRO A 76 -6.317 -6.634 -3.509 1.00 0.00 C ATOM 0 HA PRO A 76 -7.659 -6.355 -0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -9.038 -8.081 -2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.022 -6.349 -2.551 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.354 -8.484 -3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.122 -7.086 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.468 -7.098 -4.010 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.411 -5.625 -3.910 1.00 0.00 H new ATOM 265 N HIS A 77 -7.929 -8.599 0.442 1.00 0.00 N ATOM 266 CA HIS A 77 -7.836 -9.824 1.227 1.00 0.00 C ATOM 267 C HIS A 77 -8.946 -10.798 0.844 1.00 0.00 C ATOM 268 O HIS A 77 -8.772 -12.015 0.926 1.00 0.00 O ATOM 269 CB HIS A 77 -7.913 -9.506 2.721 1.00 0.00 C ATOM 270 CG HIS A 77 -7.753 -10.708 3.597 1.00 0.00 C ATOM 271 ND1 HIS A 77 -8.177 -10.746 4.909 1.00 0.00 N ATOM 272 CD2 HIS A 77 -7.212 -11.925 3.345 1.00 0.00 C ATOM 273 CE1 HIS A 77 -7.904 -11.931 5.425 1.00 0.00 C ATOM 274 NE2 HIS A 77 -7.319 -12.665 4.496 1.00 0.00 N ATOM 0 H HIS A 77 -8.631 -7.938 0.775 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.875 -10.292 1.013 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -7.139 -8.780 2.970 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -8.873 -9.036 2.935 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -6.777 -12.252 2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -8.122 -12.246 6.435 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -6.999 -13.626 4.615 1.00 0.00 H new ATOM 283 N GLY A 78 -10.084 -10.255 0.426 1.00 0.00 N ATOM 284 CA GLY A 78 -11.205 -11.090 0.037 1.00 0.00 C ATOM 285 C GLY A 78 -12.082 -10.432 -1.010 1.00 0.00 C ATOM 286 O GLY A 78 -13.278 -10.715 -1.094 1.00 0.00 O ATOM 0 H GLY A 78 -10.250 -9.252 0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -10.831 -12.038 -0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -11.805 -11.320 0.917 1.00 0.00 H new ATOM 290 N GLY A 79 -11.488 -9.553 -1.810 1.00 0.00 N ATOM 291 CA GLY A 79 -12.239 -8.866 -2.845 1.00 0.00 C ATOM 292 C GLY A 79 -11.494 -7.672 -3.408 1.00 0.00 C ATOM 293 O GLY A 79 -10.498 -7.830 -4.114 1.00 0.00 O ATOM 0 H GLY A 79 -10.500 -9.304 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -12.462 -9.564 -3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -13.194 -8.535 -2.437 1.00 0.00 H new ATOM 297 N GLY A 80 -11.978 -6.474 -3.096 1.00 0.00 N ATOM 298 CA GLY A 80 -11.341 -5.264 -3.584 1.00 0.00 C ATOM 299 C GLY A 80 -10.943 -4.325 -2.463 1.00 0.00 C ATOM 300 O GLY A 80 -10.794 -4.745 -1.315 1.00 0.00 O ATOM 0 H GLY A 80 -12.801 -6.319 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.456 -5.531 -4.162 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.020 -4.748 -4.262 1.00 0.00 H new ATOM 304 N TRP A 81 -10.764 -3.053 -2.798 1.00 0.00 N ATOM 305 CA TRP A 81 -10.372 -2.048 -1.815 1.00 0.00 C ATOM 306 C TRP A 81 -10.974 -0.690 -2.157 1.00 0.00 C ATOM 307 O TRP A 81 -11.970 -0.272 -1.567 1.00 0.00 O ATOM 308 CB TRP A 81 -8.843 -1.940 -1.736 1.00 0.00 C ATOM 309 CG TRP A 81 -8.145 -2.364 -2.995 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.101 -3.625 -3.520 1.00 0.00 C ATOM 311 CD2 TRP A 81 -7.394 -1.533 -3.886 1.00 0.00 C ATOM 312 NE1 TRP A 81 -7.374 -3.626 -4.683 1.00 0.00 N ATOM 313 CE2 TRP A 81 -6.927 -2.354 -4.930 1.00 0.00 C ATOM 314 CE3 TRP A 81 -7.072 -0.173 -3.904 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -6.156 -1.860 -5.979 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -6.307 0.317 -4.946 1.00 0.00 C ATOM 317 CH2 TRP A 81 -5.857 -0.525 -5.971 1.00 0.00 C ATOM 0 H TRP A 81 -10.884 -2.692 -3.744 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.754 -2.361 -0.843 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -8.571 -0.909 -1.509 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.486 -2.553 -0.908 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.570 -4.494 -3.083 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -7.195 -4.441 -5.269 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -7.415 0.483 -3.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -5.807 -2.507 -6.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -6.052 1.366 -4.970 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -5.262 -0.112 -6.772 1.00 0.00 H new ATOM 328 N GLY A 82 -10.364 -0.007 -3.117 1.00 0.00 N ATOM 329 CA GLY A 82 -10.849 1.297 -3.529 1.00 0.00 C ATOM 330 C GLY A 82 -11.423 1.288 -4.934 1.00 0.00 C ATOM 331 O GLY A 82 -12.121 2.221 -5.330 1.00 0.00 O ATOM 0 H GLY A 82 -9.539 -0.334 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -11.614 1.634 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -10.032 2.017 -3.479 1.00 0.00 H new ATOM 335 N GLN A 83 -11.131 0.232 -5.690 1.00 0.00 N ATOM 336 CA GLN A 83 -11.625 0.109 -7.057 1.00 0.00 C ATOM 337 C GLN A 83 -13.149 0.203 -7.099 1.00 0.00 C ATOM 338 O GLN A 83 -13.825 -0.106 -6.118 1.00 0.00 O ATOM 339 CB GLN A 83 -11.165 -1.217 -7.668 1.00 0.00 C ATOM 340 CG GLN A 83 -11.784 -2.438 -7.006 1.00 0.00 C ATOM 341 CD GLN A 83 -11.150 -3.735 -7.470 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.361 -4.174 -8.600 1.00 0.00 O ATOM 343 NE2 GLN A 83 -10.367 -4.357 -6.595 1.00 0.00 N ATOM 0 H GLN A 83 -10.555 -0.550 -5.378 1.00 0.00 H new ATOM 0 HA GLN A 83 -11.215 0.933 -7.641 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -11.413 -1.224 -8.729 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -10.080 -1.285 -7.594 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -11.679 -2.353 -5.924 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -12.852 -2.462 -7.222 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -10.220 -3.957 -5.668 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -9.913 -5.234 -6.850 1.00 0.00 H new ATOM 352 N PRO A 84 -13.711 0.631 -8.242 1.00 0.00 N ATOM 353 CA PRO A 84 -15.162 0.763 -8.408 1.00 0.00 C ATOM 354 C PRO A 84 -15.871 -0.587 -8.393 1.00 0.00 C ATOM 355 O PRO A 84 -15.231 -1.637 -8.451 1.00 0.00 O ATOM 356 CB PRO A 84 -15.309 1.428 -9.779 1.00 0.00 C ATOM 357 CG PRO A 84 -14.056 1.085 -10.506 1.00 0.00 C ATOM 358 CD PRO A 84 -12.978 1.018 -9.462 1.00 0.00 C ATOM 0 HA PRO A 84 -15.613 1.332 -7.595 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -16.187 1.056 -10.307 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -15.428 2.507 -9.684 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -14.155 0.132 -11.027 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -13.823 1.837 -11.260 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -12.213 0.286 -9.721 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -12.474 1.977 -9.342 1.00 0.00 H new ATOM 366 N HIS A 85 -17.198 -0.552 -8.314 1.00 0.00 N ATOM 367 CA HIS A 85 -17.995 -1.773 -8.292 1.00 0.00 C ATOM 368 C HIS A 85 -18.781 -1.933 -9.589 1.00 0.00 C ATOM 369 O HIS A 85 -19.036 -3.051 -10.038 1.00 0.00 O ATOM 370 CB HIS A 85 -18.953 -1.759 -7.100 1.00 0.00 C ATOM 371 CG HIS A 85 -18.378 -2.377 -5.863 1.00 0.00 C ATOM 372 ND1 HIS A 85 -18.840 -3.562 -5.329 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.372 -1.968 -5.054 1.00 0.00 C ATOM 374 CE1 HIS A 85 -18.143 -3.854 -4.245 1.00 0.00 C ATOM 375 NE2 HIS A 85 -17.247 -2.904 -4.056 1.00 0.00 N ATOM 0 H HIS A 85 -17.743 0.309 -8.264 1.00 0.00 H new ATOM 0 HA HIS A 85 -17.315 -2.620 -8.194 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.236 -0.729 -6.884 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.865 -2.290 -7.371 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.779 -1.073 -5.171 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -18.283 -4.723 -3.620 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -16.571 -2.870 -3.293 1.00 0.00 H new ATOM 384 N GLY A 86 -19.162 -0.810 -10.187 1.00 0.00 N ATOM 385 CA GLY A 86 -19.914 -0.848 -11.427 1.00 0.00 C ATOM 386 C GLY A 86 -19.421 0.170 -12.438 1.00 0.00 C ATOM 387 O GLY A 86 -20.187 0.639 -13.280 1.00 0.00 O ATOM 0 H GLY A 86 -18.963 0.126 -9.835 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -19.846 -1.846 -11.859 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -20.967 -0.664 -11.215 1.00 0.00 H new ATOM 391 N GLY A 87 -18.140 0.512 -12.353 1.00 0.00 N ATOM 392 CA GLY A 87 -17.568 1.477 -13.274 1.00 0.00 C ATOM 393 C GLY A 87 -17.337 2.829 -12.627 1.00 0.00 C ATOM 394 O GLY A 87 -18.260 3.634 -12.509 1.00 0.00 O ATOM 0 H GLY A 87 -17.488 0.139 -11.663 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -16.622 1.094 -13.656 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -18.232 1.596 -14.130 1.00 0.00 H new ATOM 398 N GLY A 88 -16.100 3.077 -12.207 1.00 0.00 N ATOM 399 CA GLY A 88 -15.771 4.342 -11.575 1.00 0.00 C ATOM 400 C GLY A 88 -16.592 4.598 -10.327 1.00 0.00 C ATOM 401 O GLY A 88 -17.301 3.713 -9.847 1.00 0.00 O ATOM 0 H GLY A 88 -15.320 2.425 -12.293 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -14.712 4.351 -11.318 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -15.933 5.153 -12.285 1.00 0.00 H new ATOM 405 N TRP A 89 -16.490 5.811 -9.796 1.00 0.00 N ATOM 406 CA TRP A 89 -17.220 6.186 -8.590 1.00 0.00 C ATOM 407 C TRP A 89 -17.589 7.665 -8.616 1.00 0.00 C ATOM 408 O TRP A 89 -18.731 8.027 -8.895 1.00 0.00 O ATOM 409 CB TRP A 89 -16.389 5.873 -7.337 1.00 0.00 C ATOM 410 CG TRP A 89 -14.908 5.875 -7.582 1.00 0.00 C ATOM 411 CD1 TRP A 89 -14.206 5.001 -8.362 1.00 0.00 C ATOM 412 CD2 TRP A 89 -13.948 6.792 -7.044 1.00 0.00 C ATOM 413 NE1 TRP A 89 -12.872 5.322 -8.347 1.00 0.00 N ATOM 414 CE2 TRP A 89 -12.686 6.417 -7.543 1.00 0.00 C ATOM 415 CE3 TRP A 89 -14.033 7.896 -6.191 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -11.521 7.105 -7.218 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -12.875 8.579 -5.868 1.00 0.00 C ATOM 418 CH2 TRP A 89 -11.634 8.182 -6.380 1.00 0.00 C ATOM 0 H TRP A 89 -15.907 6.554 -10.183 1.00 0.00 H new ATOM 0 HA TRP A 89 -18.139 5.601 -8.558 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -16.622 6.606 -6.564 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -16.684 4.897 -6.950 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -14.638 4.177 -8.911 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -12.138 4.826 -8.852 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -14.986 8.210 -5.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -10.563 6.801 -7.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -12.929 9.433 -5.209 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -10.748 8.736 -6.109 1.00 0.00 H new ATOM 429 N GLY A 90 -16.609 8.512 -8.328 1.00 0.00 N ATOM 430 CA GLY A 90 -16.840 9.945 -8.325 1.00 0.00 C ATOM 431 C GLY A 90 -16.079 10.657 -9.425 1.00 0.00 C ATOM 432 O GLY A 90 -16.448 11.761 -9.828 1.00 0.00 O ATOM 0 H GLY A 90 -15.656 8.232 -8.096 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -17.906 10.138 -8.441 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -16.545 10.355 -7.359 1.00 0.00 H new ATOM 436 N GLN A 91 -15.014 10.027 -9.914 1.00 0.00 N ATOM 437 CA GLN A 91 -14.202 10.611 -10.974 1.00 0.00 C ATOM 438 C GLN A 91 -15.023 10.805 -12.246 1.00 0.00 C ATOM 439 O GLN A 91 -16.230 10.486 -12.223 1.00 0.00 O ATOM 440 CB GLN A 91 -12.991 9.722 -11.266 1.00 0.00 C ATOM 441 CG GLN A 91 -13.355 8.278 -11.568 1.00 0.00 C ATOM 442 CD GLN A 91 -13.326 7.968 -13.052 1.00 0.00 C ATOM 443 OE1 GLN A 91 -14.367 7.784 -13.681 1.00 0.00 O ATOM 444 NE2 GLN A 91 -12.127 7.906 -13.619 1.00 0.00 N ATOM 0 H GLN A 91 -14.695 9.113 -9.593 1.00 0.00 H new ATOM 0 HA GLN A 91 -13.855 11.587 -10.635 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -12.444 10.135 -12.113 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -12.318 9.747 -10.409 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -12.662 7.616 -11.049 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -14.350 8.068 -11.176 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -11.289 8.065 -13.059 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -12.044 7.699 -14.614 1.00 0.00 H new TER 453 GLN A 91