USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0157 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0781 X(o=-0.078,f=0.0052) USER MOD Single : A 28 ASN :FLIP amide:sc= 0.00847 F(o=-0.54,f=0.0085) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.108 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 55:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.145 -8.364 5.769 1.00 0.00 N ATOM 2 CA GLY A 1 -8.836 -7.063 5.205 1.00 0.00 C ATOM 3 C GLY A 1 -9.447 -6.866 3.832 1.00 0.00 C ATOM 4 O GLY A 1 -10.666 -6.758 3.699 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.705 -8.449 6.707 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.176 -8.467 5.860 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.776 -9.110 5.145 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.199 -6.284 5.876 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.754 -6.947 5.138 1.00 0.00 H new ATOM 8 N SER A 2 -8.600 -6.819 2.810 1.00 0.00 N ATOM 9 CA SER A 2 -9.064 -6.628 1.440 1.00 0.00 C ATOM 10 C SER A 2 -8.360 -7.591 0.489 1.00 0.00 C ATOM 11 O SER A 2 -7.208 -7.967 0.709 1.00 0.00 O ATOM 12 CB SER A 2 -8.824 -5.184 0.994 1.00 0.00 C ATOM 13 OG SER A 2 -9.423 -4.934 -0.265 1.00 0.00 O ATOM 0 H SER A 2 -7.588 -6.910 2.904 1.00 0.00 H new ATOM 0 HA SER A 2 -10.134 -6.835 1.412 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.231 -4.498 1.737 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.753 -4.991 0.935 1.00 0.00 H new ATOM 0 HG SER A 2 -9.257 -4.004 -0.527 1.00 0.00 H new ATOM 19 N SER A 3 -9.060 -7.985 -0.570 1.00 0.00 N ATOM 20 CA SER A 3 -8.505 -8.906 -1.554 1.00 0.00 C ATOM 21 C SER A 3 -7.587 -8.173 -2.528 1.00 0.00 C ATOM 22 O SER A 3 -6.499 -8.648 -2.851 1.00 0.00 O ATOM 23 CB SER A 3 -9.629 -9.605 -2.321 1.00 0.00 C ATOM 24 OG SER A 3 -9.216 -10.880 -2.782 1.00 0.00 O ATOM 0 H SER A 3 -10.013 -7.680 -0.768 1.00 0.00 H new ATOM 0 HA SER A 3 -7.918 -9.655 -1.023 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.501 -9.713 -1.676 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.933 -8.990 -3.168 1.00 0.00 H new ATOM 0 HG SER A 3 -9.953 -11.307 -3.267 1.00 0.00 H new ATOM 30 N GLY A 4 -8.036 -7.011 -2.993 1.00 0.00 N ATOM 31 CA GLY A 4 -7.245 -6.230 -3.926 1.00 0.00 C ATOM 32 C GLY A 4 -5.905 -5.821 -3.349 1.00 0.00 C ATOM 33 O GLY A 4 -5.778 -4.751 -2.755 1.00 0.00 O ATOM 0 H GLY A 4 -8.933 -6.597 -2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.084 -6.810 -4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.802 -5.338 -4.211 1.00 0.00 H new ATOM 37 N SER A 5 -4.902 -6.677 -3.522 1.00 0.00 N ATOM 38 CA SER A 5 -3.565 -6.401 -3.009 1.00 0.00 C ATOM 39 C SER A 5 -2.807 -5.465 -3.945 1.00 0.00 C ATOM 40 O SER A 5 -3.158 -5.320 -5.115 1.00 0.00 O ATOM 41 CB SER A 5 -2.786 -7.706 -2.832 1.00 0.00 C ATOM 42 OG SER A 5 -1.525 -7.468 -2.229 1.00 0.00 O ATOM 0 H SER A 5 -4.990 -7.567 -4.013 1.00 0.00 H new ATOM 0 HA SER A 5 -3.667 -5.912 -2.040 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.362 -8.397 -2.217 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.645 -8.184 -3.802 1.00 0.00 H new ATOM 0 HG SER A 5 -1.047 -8.317 -2.125 1.00 0.00 H new ATOM 48 N SER A 6 -1.763 -4.832 -3.419 1.00 0.00 N ATOM 49 CA SER A 6 -0.955 -3.906 -4.204 1.00 0.00 C ATOM 50 C SER A 6 0.520 -4.293 -4.153 1.00 0.00 C ATOM 51 O SER A 6 0.919 -5.159 -3.376 1.00 0.00 O ATOM 52 CB SER A 6 -1.138 -2.476 -3.692 1.00 0.00 C ATOM 53 OG SER A 6 -2.231 -1.841 -4.332 1.00 0.00 O ATOM 0 H SER A 6 -1.457 -4.944 -2.452 1.00 0.00 H new ATOM 0 HA SER A 6 -1.290 -3.959 -5.240 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.302 -2.490 -2.614 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.227 -1.904 -3.868 1.00 0.00 H new ATOM 0 HG SER A 6 -2.328 -0.929 -3.986 1.00 0.00 H new ATOM 59 N GLY A 7 1.325 -3.643 -4.987 1.00 0.00 N ATOM 60 CA GLY A 7 2.747 -3.931 -5.022 1.00 0.00 C ATOM 61 C GLY A 7 3.596 -2.682 -4.905 1.00 0.00 C ATOM 62 O GLY A 7 4.072 -2.149 -5.910 1.00 0.00 O ATOM 0 H GLY A 7 1.018 -2.922 -5.640 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.996 -4.613 -4.209 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.988 -4.444 -5.953 1.00 0.00 H new ATOM 66 N LEU A 8 3.786 -2.209 -3.678 1.00 0.00 N ATOM 67 CA LEU A 8 4.581 -1.011 -3.435 1.00 0.00 C ATOM 68 C LEU A 8 6.010 -1.377 -3.046 1.00 0.00 C ATOM 69 O LEU A 8 6.275 -2.442 -2.488 1.00 0.00 O ATOM 70 CB LEU A 8 3.942 -0.165 -2.332 1.00 0.00 C ATOM 71 CG LEU A 8 2.493 0.263 -2.571 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.814 0.605 -1.253 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.437 1.447 -3.525 1.00 0.00 C ATOM 0 H LEU A 8 3.400 -2.637 -2.836 1.00 0.00 H new ATOM 0 HA LEU A 8 4.611 -0.431 -4.358 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.985 -0.727 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.547 0.731 -2.192 1.00 0.00 H new ATOM 0 HG LEU A 8 1.958 -0.570 -3.027 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.784 0.907 -1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.822 -0.269 -0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.349 1.422 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.399 1.738 -3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.987 2.285 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.885 1.167 -4.479 1.00 0.00 H new ATOM 85 N PRO A 9 6.955 -0.472 -3.344 1.00 0.00 N ATOM 86 CA PRO A 9 8.373 -0.676 -3.031 1.00 0.00 C ATOM 87 C PRO A 9 8.651 -0.618 -1.533 1.00 0.00 C ATOM 88 O PRO A 9 7.737 -0.433 -0.730 1.00 0.00 O ATOM 89 CB PRO A 9 9.064 0.485 -3.749 1.00 0.00 C ATOM 90 CG PRO A 9 8.020 1.543 -3.852 1.00 0.00 C ATOM 91 CD PRO A 9 6.711 0.820 -4.007 1.00 0.00 C ATOM 0 HA PRO A 9 8.723 -1.659 -3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.930 0.837 -3.189 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.422 0.185 -4.734 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.015 2.174 -2.963 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.209 2.196 -4.704 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.893 1.365 -3.536 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.446 0.690 -5.056 1.00 0.00 H new ATOM 99 N GLU A 10 9.919 -0.776 -1.165 1.00 0.00 N ATOM 100 CA GLU A 10 10.315 -0.741 0.238 1.00 0.00 C ATOM 101 C GLU A 10 10.302 0.688 0.772 1.00 0.00 C ATOM 102 O GLU A 10 10.897 1.588 0.183 1.00 0.00 O ATOM 103 CB GLU A 10 11.708 -1.349 0.412 1.00 0.00 C ATOM 104 CG GLU A 10 12.081 -1.612 1.862 1.00 0.00 C ATOM 105 CD GLU A 10 13.041 -2.775 2.016 1.00 0.00 C ATOM 106 OE1 GLU A 10 14.082 -2.781 1.323 1.00 0.00 O ATOM 107 OE2 GLU A 10 12.754 -3.680 2.827 1.00 0.00 O ATOM 0 H GLU A 10 10.688 -0.929 -1.818 1.00 0.00 H new ATOM 0 HA GLU A 10 9.595 -1.329 0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.758 -2.286 -0.143 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.446 -0.678 -0.028 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.532 -0.715 2.286 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.176 -1.814 2.435 1.00 0.00 H new ATOM 114 N GLY A 11 9.615 0.888 1.894 1.00 0.00 N ATOM 115 CA GLY A 11 9.535 2.209 2.489 1.00 0.00 C ATOM 116 C GLY A 11 8.225 2.906 2.182 1.00 0.00 C ATOM 117 O GLY A 11 7.660 3.587 3.037 1.00 0.00 O ATOM 0 H GLY A 11 9.113 0.159 2.401 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.654 2.125 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.361 2.819 2.124 1.00 0.00 H new ATOM 121 N TRP A 12 7.739 2.735 0.957 1.00 0.00 N ATOM 122 CA TRP A 12 6.487 3.355 0.538 1.00 0.00 C ATOM 123 C TRP A 12 5.297 2.687 1.217 1.00 0.00 C ATOM 124 O TRP A 12 5.204 1.461 1.262 1.00 0.00 O ATOM 125 CB TRP A 12 6.336 3.272 -0.981 1.00 0.00 C ATOM 126 CG TRP A 12 7.119 4.318 -1.714 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.447 4.275 -2.033 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.625 5.564 -2.217 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.807 5.419 -2.704 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.707 6.225 -2.831 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.372 6.184 -2.213 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.572 7.475 -3.430 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.241 7.424 -2.807 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.335 8.059 -3.410 1.00 0.00 C ATOM 0 H TRP A 12 8.193 2.173 0.237 1.00 0.00 H new ATOM 0 HA TRP A 12 6.511 4.403 0.836 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.657 2.286 -1.317 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.282 3.370 -1.240 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.116 3.461 -1.793 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.742 5.633 -3.051 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.522 5.702 -1.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.414 7.966 -3.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.278 7.913 -2.807 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.199 9.028 -3.868 1.00 0.00 H new ATOM 145 N GLU A 13 4.387 3.502 1.744 1.00 0.00 N ATOM 146 CA GLU A 13 3.202 2.988 2.421 1.00 0.00 C ATOM 147 C GLU A 13 1.930 3.554 1.796 1.00 0.00 C ATOM 148 O GLU A 13 1.984 4.464 0.969 1.00 0.00 O ATOM 149 CB GLU A 13 3.250 3.332 3.910 1.00 0.00 C ATOM 150 CG GLU A 13 2.456 2.373 4.782 1.00 0.00 C ATOM 151 CD GLU A 13 2.700 0.920 4.423 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.654 0.327 4.970 1.00 0.00 O ATOM 153 OE2 GLU A 13 1.939 0.376 3.597 1.00 0.00 O ATOM 0 H GLU A 13 4.448 4.520 1.715 1.00 0.00 H new ATOM 0 HA GLU A 13 3.190 1.904 2.307 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.289 3.335 4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.867 4.342 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.720 2.534 5.827 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.393 2.594 4.684 1.00 0.00 H new ATOM 160 N MET A 14 0.787 3.008 2.199 1.00 0.00 N ATOM 161 CA MET A 14 -0.499 3.459 1.679 1.00 0.00 C ATOM 162 C MET A 14 -1.482 3.722 2.816 1.00 0.00 C ATOM 163 O MET A 14 -1.583 2.934 3.756 1.00 0.00 O ATOM 164 CB MET A 14 -1.079 2.420 0.719 1.00 0.00 C ATOM 165 CG MET A 14 -1.992 3.014 -0.340 1.00 0.00 C ATOM 166 SD MET A 14 -2.186 1.936 -1.774 1.00 0.00 S ATOM 167 CE MET A 14 -3.785 1.204 -1.433 1.00 0.00 C ATOM 0 H MET A 14 0.725 2.254 2.883 1.00 0.00 H new ATOM 0 HA MET A 14 -0.337 4.391 1.138 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.260 1.894 0.228 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.635 1.678 1.292 1.00 0.00 H new ATOM 0 HG2 MET A 14 -2.971 3.209 0.098 1.00 0.00 H new ATOM 0 HG3 MET A 14 -1.590 3.974 -0.664 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.046 0.511 -2.233 1.00 0.00 H new ATOM 0 HE2 MET A 14 -3.744 0.666 -0.486 1.00 0.00 H new ATOM 0 HE3 MET A 14 -4.539 1.989 -1.373 1.00 0.00 H new ATOM 177 N ARG A 15 -2.203 4.834 2.723 1.00 0.00 N ATOM 178 CA ARG A 15 -3.178 5.201 3.744 1.00 0.00 C ATOM 179 C ARG A 15 -4.302 6.042 3.147 1.00 0.00 C ATOM 180 O ARG A 15 -4.264 6.402 1.970 1.00 0.00 O ATOM 181 CB ARG A 15 -2.495 5.973 4.876 1.00 0.00 C ATOM 182 CG ARG A 15 -1.368 5.203 5.544 1.00 0.00 C ATOM 183 CD ARG A 15 -1.021 5.791 6.903 1.00 0.00 C ATOM 184 NE ARG A 15 -1.877 5.266 7.962 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.666 4.103 8.569 1.00 0.00 C ATOM 186 NH1 ARG A 15 -0.632 3.350 8.224 1.00 0.00 N ATOM 187 NH2 ARG A 15 -2.491 3.693 9.524 1.00 0.00 N ATOM 0 H ARG A 15 -2.131 5.497 1.951 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.609 4.284 4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.100 6.908 4.480 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.240 6.235 5.627 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.659 4.159 5.661 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.486 5.218 4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.021 5.572 7.137 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.117 6.876 6.864 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.681 5.822 8.252 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.004 3.663 7.491 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.472 2.458 8.692 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.288 4.271 9.792 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.329 2.800 9.990 1.00 0.00 H new ATOM 201 N PHE A 16 -5.301 6.351 3.966 1.00 0.00 N ATOM 202 CA PHE A 16 -6.437 7.149 3.518 1.00 0.00 C ATOM 203 C PHE A 16 -6.837 8.171 4.578 1.00 0.00 C ATOM 204 O PHE A 16 -6.955 7.844 5.759 1.00 0.00 O ATOM 205 CB PHE A 16 -7.627 6.243 3.193 1.00 0.00 C ATOM 206 CG PHE A 16 -7.375 5.311 2.043 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.511 4.236 2.181 1.00 0.00 C ATOM 208 CD2 PHE A 16 -8.001 5.509 0.822 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.277 3.378 1.123 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.771 4.654 -0.238 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.909 3.586 -0.087 1.00 0.00 C ATOM 0 H PHE A 16 -5.348 6.061 4.943 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.139 7.685 2.617 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.879 5.657 4.077 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.494 6.863 2.964 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.015 4.067 3.125 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.677 6.342 0.698 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.600 2.545 1.243 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.265 4.821 -1.184 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.729 2.915 -0.914 1.00 0.00 H new ATOM 221 N THR A 17 -7.043 9.412 4.148 1.00 0.00 N ATOM 222 CA THR A 17 -7.427 10.483 5.058 1.00 0.00 C ATOM 223 C THR A 17 -8.841 10.276 5.586 1.00 0.00 C ATOM 224 O THR A 17 -9.569 9.403 5.112 1.00 0.00 O ATOM 225 CB THR A 17 -7.343 11.860 4.373 1.00 0.00 C ATOM 226 OG1 THR A 17 -8.421 12.011 3.443 1.00 0.00 O ATOM 227 CG2 THR A 17 -6.015 12.024 3.649 1.00 0.00 C ATOM 0 H THR A 17 -6.950 9.700 3.174 1.00 0.00 H new ATOM 0 HA THR A 17 -6.724 10.456 5.891 1.00 0.00 H new ATOM 0 HB THR A 17 -7.417 12.629 5.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.361 12.890 3.013 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.979 13.004 3.173 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.197 11.938 4.365 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.916 11.248 2.890 1.00 0.00 H new ATOM 235 N VAL A 18 -9.226 11.084 6.569 1.00 0.00 N ATOM 236 CA VAL A 18 -10.556 10.990 7.158 1.00 0.00 C ATOM 237 C VAL A 18 -11.636 11.001 6.083 1.00 0.00 C ATOM 238 O VAL A 18 -12.734 10.482 6.287 1.00 0.00 O ATOM 239 CB VAL A 18 -10.815 12.146 8.143 1.00 0.00 C ATOM 240 CG1 VAL A 18 -10.543 13.486 7.477 1.00 0.00 C ATOM 241 CG2 VAL A 18 -12.240 12.084 8.672 1.00 0.00 C ATOM 0 H VAL A 18 -8.636 11.811 6.974 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.597 10.045 7.699 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.133 12.042 8.987 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.731 14.291 8.188 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.504 13.526 7.151 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.199 13.603 6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.406 12.908 9.366 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.940 12.163 7.841 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.395 11.137 9.189 1.00 0.00 H new ATOM 251 N ASP A 19 -11.319 11.595 4.939 1.00 0.00 N ATOM 252 CA ASP A 19 -12.262 11.672 3.830 1.00 0.00 C ATOM 253 C ASP A 19 -12.241 10.387 3.007 1.00 0.00 C ATOM 254 O ASP A 19 -13.250 9.992 2.428 1.00 0.00 O ATOM 255 CB ASP A 19 -11.935 12.869 2.936 1.00 0.00 C ATOM 256 CG ASP A 19 -13.165 13.437 2.254 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.990 14.067 2.949 1.00 0.00 O ATOM 258 OD2 ASP A 19 -13.301 13.251 1.028 1.00 0.00 O ATOM 0 H ASP A 19 -10.415 12.031 4.755 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.262 11.800 4.245 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.463 13.648 3.535 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.211 12.566 2.179 1.00 0.00 H new ATOM 263 N GLY A 20 -11.081 9.738 2.962 1.00 0.00 N ATOM 264 CA GLY A 20 -10.948 8.506 2.207 1.00 0.00 C ATOM 265 C GLY A 20 -10.115 8.680 0.953 1.00 0.00 C ATOM 266 O GLY A 20 -10.336 7.996 -0.046 1.00 0.00 O ATOM 0 H GLY A 20 -10.231 10.044 3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.492 7.744 2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.939 8.143 1.934 1.00 0.00 H new ATOM 270 N ILE A 21 -9.156 9.598 1.004 1.00 0.00 N ATOM 271 CA ILE A 21 -8.288 9.861 -0.136 1.00 0.00 C ATOM 272 C ILE A 21 -7.042 8.983 -0.092 1.00 0.00 C ATOM 273 O ILE A 21 -6.276 8.996 0.871 1.00 0.00 O ATOM 274 CB ILE A 21 -7.859 11.338 -0.189 1.00 0.00 C ATOM 275 CG1 ILE A 21 -9.088 12.248 -0.238 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.961 11.587 -1.393 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.831 12.190 -1.554 1.00 0.00 C ATOM 0 H ILE A 21 -8.961 10.173 1.824 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.864 9.627 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.295 11.569 0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.768 11.969 0.567 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.777 13.276 -0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.666 12.636 -1.416 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.071 10.962 -1.319 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.502 11.342 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.690 12.860 -1.517 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.166 12.497 -2.361 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -10.173 11.171 -1.734 1.00 0.00 H new ATOM 289 N PRO A 22 -6.833 8.199 -1.161 1.00 0.00 N ATOM 290 CA PRO A 22 -5.680 7.300 -1.270 1.00 0.00 C ATOM 291 C PRO A 22 -4.368 8.059 -1.445 1.00 0.00 C ATOM 292 O PRO A 22 -4.141 8.695 -2.475 1.00 0.00 O ATOM 293 CB PRO A 22 -5.991 6.474 -2.520 1.00 0.00 C ATOM 294 CG PRO A 22 -6.892 7.339 -3.332 1.00 0.00 C ATOM 295 CD PRO A 22 -7.705 8.131 -2.345 1.00 0.00 C ATOM 0 HA PRO A 22 -5.544 6.701 -0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.081 6.226 -3.067 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.474 5.532 -2.262 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.318 7.998 -3.983 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.535 6.738 -3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.943 9.124 -2.726 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.652 7.641 -2.119 1.00 0.00 H new ATOM 303 N TYR A 23 -3.509 7.988 -0.435 1.00 0.00 N ATOM 304 CA TYR A 23 -2.221 8.670 -0.478 1.00 0.00 C ATOM 305 C TYR A 23 -1.115 7.780 0.080 1.00 0.00 C ATOM 306 O TYR A 23 -1.342 6.985 0.992 1.00 0.00 O ATOM 307 CB TYR A 23 -2.286 9.977 0.313 1.00 0.00 C ATOM 308 CG TYR A 23 -2.278 9.779 1.812 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.274 9.042 2.440 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.275 10.330 2.600 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.272 8.859 3.809 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.264 10.151 3.970 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.265 9.416 4.570 1.00 0.00 C ATOM 314 OH TYR A 23 -2.258 9.234 5.934 1.00 0.00 O ATOM 0 H TYR A 23 -3.681 7.465 0.424 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.992 8.894 -1.520 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.439 10.604 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.189 10.518 0.031 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.064 8.604 1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.491 10.908 2.134 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.054 8.283 4.281 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.476 10.584 4.568 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.481 9.690 6.321 1.00 0.00 H new ATOM 324 N PHE A 24 0.085 7.919 -0.475 1.00 0.00 N ATOM 325 CA PHE A 24 1.228 7.128 -0.035 1.00 0.00 C ATOM 326 C PHE A 24 2.164 7.963 0.833 1.00 0.00 C ATOM 327 O PHE A 24 2.309 9.168 0.630 1.00 0.00 O ATOM 328 CB PHE A 24 1.990 6.578 -1.243 1.00 0.00 C ATOM 329 CG PHE A 24 1.104 5.914 -2.258 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.517 6.652 -3.274 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.859 4.550 -2.197 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.299 6.043 -4.208 1.00 0.00 C ATOM 333 CE2 PHE A 24 0.045 3.937 -3.130 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.534 4.684 -4.137 1.00 0.00 C ATOM 0 H PHE A 24 0.291 8.573 -1.231 1.00 0.00 H new ATOM 0 HA PHE A 24 0.854 6.295 0.560 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.532 7.393 -1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.734 5.861 -0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.699 7.715 -3.336 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.309 3.961 -1.412 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.753 6.629 -4.993 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.138 2.874 -3.072 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.170 4.206 -4.868 1.00 0.00 H new ATOM 344 N VAL A 25 2.798 7.312 1.804 1.00 0.00 N ATOM 345 CA VAL A 25 3.722 7.993 2.704 1.00 0.00 C ATOM 346 C VAL A 25 5.082 7.305 2.719 1.00 0.00 C ATOM 347 O VAL A 25 5.172 6.087 2.868 1.00 0.00 O ATOM 348 CB VAL A 25 3.169 8.044 4.141 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.108 8.826 5.048 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.774 8.651 4.154 1.00 0.00 C ATOM 0 H VAL A 25 2.689 6.315 1.987 1.00 0.00 H new ATOM 0 HA VAL A 25 3.837 9.010 2.330 1.00 0.00 H new ATOM 0 HB VAL A 25 3.101 7.025 4.521 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.701 8.851 6.059 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.085 8.344 5.063 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.212 9.844 4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.399 8.679 5.177 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.814 9.664 3.754 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.108 8.045 3.540 1.00 0.00 H new ATOM 360 N ASP A 26 6.139 8.096 2.563 1.00 0.00 N ATOM 361 CA ASP A 26 7.497 7.563 2.560 1.00 0.00 C ATOM 362 C ASP A 26 8.145 7.723 3.932 1.00 0.00 C ATOM 363 O ASP A 26 8.190 8.821 4.486 1.00 0.00 O ATOM 364 CB ASP A 26 8.341 8.269 1.498 1.00 0.00 C ATOM 365 CG ASP A 26 9.432 7.376 0.939 1.00 0.00 C ATOM 366 OD1 ASP A 26 10.004 6.581 1.714 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.713 7.473 -0.274 1.00 0.00 O ATOM 0 H ASP A 26 6.082 9.107 2.437 1.00 0.00 H new ATOM 0 HA ASP A 26 7.445 6.500 2.324 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.695 8.600 0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.792 9.162 1.931 1.00 0.00 H new ATOM 372 N HIS A 27 8.648 6.618 4.474 1.00 0.00 N ATOM 373 CA HIS A 27 9.295 6.634 5.782 1.00 0.00 C ATOM 374 C HIS A 27 10.727 7.148 5.673 1.00 0.00 C ATOM 375 O HIS A 27 11.142 8.022 6.432 1.00 0.00 O ATOM 376 CB HIS A 27 9.288 5.234 6.395 1.00 0.00 C ATOM 377 CG HIS A 27 7.932 4.782 6.841 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.368 5.163 8.041 1.00 0.00 N ATOM 379 CD2 HIS A 27 7.025 3.977 6.240 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.173 4.611 8.159 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.941 3.886 7.078 1.00 0.00 N ATOM 0 H HIS A 27 8.620 5.701 4.028 1.00 0.00 H new ATOM 0 HA HIS A 27 8.734 7.308 6.429 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.676 4.524 5.664 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.966 5.216 7.248 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.134 3.495 5.279 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.501 4.732 8.996 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.095 3.347 6.896 1.00 0.00 H new ATOM 389 N ASN A 28 11.478 6.597 4.724 1.00 0.00 N ATOM 390 CA ASN A 28 12.864 7.000 4.517 1.00 0.00 C ATOM 391 C ASN A 28 12.947 8.453 4.062 1.00 0.00 C ATOM 392 O ASN A 28 13.742 9.234 4.587 1.00 0.00 O ATOM 393 CB ASN A 28 13.531 6.091 3.482 1.00 0.00 C ATOM 394 CG ASN A 28 13.537 4.636 3.908 1.00 0.00 C ATOM 395 OD1 ASN A 28 12.430 3.943 3.665 1.00 0.00 O flip ATOM 396 ND2 ASN A 28 14.525 4.140 4.449 1.00 0.00 N flip ATOM 0 H ASN A 28 11.150 5.871 4.087 1.00 0.00 H new ATOM 0 HA ASN A 28 13.389 6.906 5.467 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.009 6.186 2.530 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.556 6.423 3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.354 4.709 4.616 1.00 0.00 H new ATOM 0 HD22 ASN A 28 14.514 3.159 4.730 1.00 0.00 H new ATOM 403 N ARG A 29 12.121 8.810 3.084 1.00 0.00 N ATOM 404 CA ARG A 29 12.101 10.170 2.559 1.00 0.00 C ATOM 405 C ARG A 29 11.326 11.100 3.486 1.00 0.00 C ATOM 406 O ARG A 29 11.491 12.319 3.440 1.00 0.00 O ATOM 407 CB ARG A 29 11.477 10.190 1.162 1.00 0.00 C ATOM 408 CG ARG A 29 12.487 9.999 0.041 1.00 0.00 C ATOM 409 CD ARG A 29 13.474 11.154 -0.022 1.00 0.00 C ATOM 410 NE ARG A 29 14.321 11.085 -1.209 1.00 0.00 N ATOM 411 CZ ARG A 29 15.417 10.338 -1.289 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.795 9.600 -0.254 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.136 10.328 -2.403 1.00 0.00 N ATOM 0 H ARG A 29 11.457 8.176 2.639 1.00 0.00 H new ATOM 0 HA ARG A 29 13.130 10.523 2.496 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.724 9.405 1.099 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.961 11.139 1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.028 9.065 0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.964 9.914 -0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.928 12.098 -0.020 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.099 11.146 0.871 1.00 0.00 H new ATOM 0 HE ARG A 29 14.057 11.641 -2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.244 9.605 0.604 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.636 9.027 -0.316 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.848 10.895 -3.201 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.977 9.754 -2.462 1.00 0.00 H new ATOM 427 N ARG A 30 10.479 10.516 4.329 1.00 0.00 N ATOM 428 CA ARG A 30 9.676 11.293 5.266 1.00 0.00 C ATOM 429 C ARG A 30 8.810 12.309 4.528 1.00 0.00 C ATOM 430 O ARG A 30 8.593 13.422 5.009 1.00 0.00 O ATOM 431 CB ARG A 30 10.581 12.011 6.270 1.00 0.00 C ATOM 432 CG ARG A 30 11.242 11.077 7.270 1.00 0.00 C ATOM 433 CD ARG A 30 10.215 10.243 8.018 1.00 0.00 C ATOM 434 NE ARG A 30 10.800 9.548 9.162 1.00 0.00 N ATOM 435 CZ ARG A 30 11.211 10.166 10.264 1.00 0.00 C ATOM 436 NH1 ARG A 30 11.099 11.482 10.372 1.00 0.00 N ATOM 437 NH2 ARG A 30 11.733 9.465 11.263 1.00 0.00 N ATOM 0 H ARG A 30 10.332 9.508 4.382 1.00 0.00 H new ATOM 0 HA ARG A 30 9.021 10.606 5.802 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.354 12.553 5.726 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.993 12.752 6.811 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.937 10.418 6.749 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.827 11.660 7.982 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.406 10.887 8.361 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.775 9.514 7.337 1.00 0.00 H new ATOM 0 HE ARG A 30 10.898 8.534 9.112 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.696 12.024 9.608 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.416 11.953 11.220 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.819 8.452 11.185 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.048 9.940 12.109 1.00 0.00 H new ATOM 451 N THR A 31 8.317 11.919 3.356 1.00 0.00 N ATOM 452 CA THR A 31 7.476 12.796 2.552 1.00 0.00 C ATOM 453 C THR A 31 6.267 12.047 2.003 1.00 0.00 C ATOM 454 O THR A 31 6.223 10.816 2.027 1.00 0.00 O ATOM 455 CB THR A 31 8.264 13.407 1.377 1.00 0.00 C ATOM 456 OG1 THR A 31 7.479 14.418 0.734 1.00 0.00 O ATOM 457 CG2 THR A 31 8.646 12.336 0.367 1.00 0.00 C ATOM 0 H THR A 31 8.486 11.002 2.943 1.00 0.00 H new ATOM 0 HA THR A 31 7.136 13.597 3.208 1.00 0.00 H new ATOM 0 HB THR A 31 9.177 13.853 1.773 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.987 14.803 -0.010 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.201 12.791 -0.453 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.267 11.583 0.852 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.744 11.865 -0.023 1.00 0.00 H new ATOM 465 N THR A 32 5.287 12.796 1.507 1.00 0.00 N ATOM 466 CA THR A 32 4.077 12.202 0.952 1.00 0.00 C ATOM 467 C THR A 32 3.686 12.875 -0.358 1.00 0.00 C ATOM 468 O THR A 32 3.861 14.082 -0.525 1.00 0.00 O ATOM 469 CB THR A 32 2.899 12.301 1.939 1.00 0.00 C ATOM 470 OG1 THR A 32 3.269 11.734 3.201 1.00 0.00 O ATOM 471 CG2 THR A 32 1.675 11.582 1.394 1.00 0.00 C ATOM 0 H THR A 32 5.308 13.815 1.478 1.00 0.00 H new ATOM 0 HA THR A 32 4.297 11.151 0.766 1.00 0.00 H new ATOM 0 HB THR A 32 2.653 13.354 2.072 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.515 11.802 3.824 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.856 11.665 2.108 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.379 12.034 0.448 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.912 10.530 1.235 1.00 0.00 H new ATOM 479 N THR A 33 3.152 12.088 -1.287 1.00 0.00 N ATOM 480 CA THR A 33 2.735 12.608 -2.583 1.00 0.00 C ATOM 481 C THR A 33 1.563 11.810 -3.144 1.00 0.00 C ATOM 482 O THR A 33 1.527 10.584 -3.040 1.00 0.00 O ATOM 483 CB THR A 33 3.893 12.581 -3.599 1.00 0.00 C ATOM 484 OG1 THR A 33 3.505 13.253 -4.802 1.00 0.00 O ATOM 485 CG2 THR A 33 4.299 11.150 -3.919 1.00 0.00 C ATOM 0 H THR A 33 2.998 11.087 -1.165 1.00 0.00 H new ATOM 0 HA THR A 33 2.425 13.641 -2.424 1.00 0.00 H new ATOM 0 HB THR A 33 4.747 13.094 -3.157 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.247 13.233 -5.442 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.118 11.156 -4.638 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.622 10.651 -3.006 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.448 10.617 -4.343 1.00 0.00 H new ATOM 493 N TYR A 34 0.607 12.514 -3.740 1.00 0.00 N ATOM 494 CA TYR A 34 -0.568 11.871 -4.316 1.00 0.00 C ATOM 495 C TYR A 34 -0.173 10.930 -5.451 1.00 0.00 C ATOM 496 O TYR A 34 -0.794 9.886 -5.650 1.00 0.00 O ATOM 497 CB TYR A 34 -1.551 12.925 -4.831 1.00 0.00 C ATOM 498 CG TYR A 34 -2.271 13.670 -3.730 1.00 0.00 C ATOM 499 CD1 TYR A 34 -2.887 12.987 -2.689 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.335 15.058 -3.732 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.546 13.663 -1.682 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.992 15.744 -2.728 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.597 15.042 -1.705 1.00 0.00 C ATOM 504 OH TYR A 34 -4.251 15.721 -0.704 1.00 0.00 O ATOM 0 H TYR A 34 0.623 13.529 -3.837 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.050 11.285 -3.534 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.011 13.641 -5.450 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.287 12.441 -5.472 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.850 11.908 -2.667 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.863 15.610 -4.532 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.019 13.116 -0.880 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.032 16.823 -2.744 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.192 16.685 -0.870 1.00 0.00 H new ATOM 514 N ILE A 35 0.864 11.309 -6.190 1.00 0.00 N ATOM 515 CA ILE A 35 1.344 10.499 -7.303 1.00 0.00 C ATOM 516 C ILE A 35 1.669 9.080 -6.851 1.00 0.00 C ATOM 517 O ILE A 35 2.297 8.878 -5.812 1.00 0.00 O ATOM 518 CB ILE A 35 2.596 11.120 -7.952 1.00 0.00 C ATOM 519 CG1 ILE A 35 2.211 12.338 -8.792 1.00 0.00 C ATOM 520 CG2 ILE A 35 3.317 10.087 -8.804 1.00 0.00 C ATOM 521 CD1 ILE A 35 3.372 12.938 -9.555 1.00 0.00 C ATOM 0 H ILE A 35 1.388 12.171 -6.038 1.00 0.00 H new ATOM 0 HA ILE A 35 0.541 10.467 -8.039 1.00 0.00 H new ATOM 0 HB ILE A 35 3.273 11.447 -7.163 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.432 12.050 -9.498 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.784 13.099 -8.139 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.199 10.540 -9.256 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.620 9.247 -8.179 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.649 9.732 -9.589 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.025 13.798 -10.128 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.143 13.257 -8.853 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.786 12.192 -10.234 1.00 0.00 H new ATOM 533 N ASP A 36 1.239 8.101 -7.638 1.00 0.00 N ATOM 534 CA ASP A 36 1.487 6.699 -7.321 1.00 0.00 C ATOM 535 C ASP A 36 2.933 6.321 -7.624 1.00 0.00 C ATOM 536 O ASP A 36 3.493 6.691 -8.657 1.00 0.00 O ATOM 537 CB ASP A 36 0.534 5.800 -8.109 1.00 0.00 C ATOM 538 CG ASP A 36 0.416 4.413 -7.508 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.417 3.666 -7.536 1.00 0.00 O ATOM 540 OD2 ASP A 36 -0.676 4.075 -7.006 1.00 0.00 O ATOM 0 H ASP A 36 0.717 8.252 -8.501 1.00 0.00 H new ATOM 0 HA ASP A 36 1.310 6.556 -6.255 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.452 6.263 -8.143 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.884 5.718 -9.138 1.00 0.00 H new ATOM 545 N PRO A 37 3.553 5.567 -6.705 1.00 0.00 N ATOM 546 CA PRO A 37 4.942 5.122 -6.852 1.00 0.00 C ATOM 547 C PRO A 37 5.104 4.083 -7.957 1.00 0.00 C ATOM 548 O PRO A 37 6.182 3.941 -8.535 1.00 0.00 O ATOM 549 CB PRO A 37 5.264 4.507 -5.489 1.00 0.00 C ATOM 550 CG PRO A 37 3.945 4.087 -4.941 1.00 0.00 C ATOM 551 CD PRO A 37 2.947 5.089 -5.451 1.00 0.00 C ATOM 0 HA PRO A 37 5.605 5.941 -7.132 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.940 3.658 -5.588 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.753 5.229 -4.835 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.689 3.080 -5.269 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.962 4.073 -3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.972 4.633 -5.624 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.797 5.903 -4.742 1.00 0.00 H new ATOM 559 N ARG A 38 4.027 3.358 -8.244 1.00 0.00 N ATOM 560 CA ARG A 38 4.051 2.331 -9.279 1.00 0.00 C ATOM 561 C ARG A 38 3.770 2.937 -10.652 1.00 0.00 C ATOM 562 O ARG A 38 4.332 2.505 -11.659 1.00 0.00 O ATOM 563 CB ARG A 38 3.022 1.243 -8.970 1.00 0.00 C ATOM 564 CG ARG A 38 3.282 0.513 -7.663 1.00 0.00 C ATOM 565 CD ARG A 38 2.029 -0.185 -7.156 1.00 0.00 C ATOM 566 NE ARG A 38 1.065 0.760 -6.597 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.219 0.473 -6.406 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.689 -0.724 -6.728 1.00 0.00 N ATOM 569 NH2 ARG A 38 -1.034 1.385 -5.892 1.00 0.00 N ATOM 0 H ARG A 38 3.128 3.463 -7.775 1.00 0.00 H new ATOM 0 HA ARG A 38 5.046 1.887 -9.293 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.030 1.693 -8.934 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.015 0.520 -9.785 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.076 -0.220 -7.806 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.634 1.221 -6.913 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.564 -0.736 -7.974 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.304 -0.916 -6.395 1.00 0.00 H new ATOM 0 HE ARG A 38 1.395 1.690 -6.339 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.065 -1.427 -7.123 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.675 -0.942 -6.580 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.676 2.307 -5.643 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.019 1.164 -5.746 1.00 0.00 H new ATOM 583 N THR A 39 2.897 3.938 -10.684 1.00 0.00 N ATOM 584 CA THR A 39 2.541 4.602 -11.932 1.00 0.00 C ATOM 585 C THR A 39 2.130 6.049 -11.688 1.00 0.00 C ATOM 586 O THR A 39 1.021 6.321 -11.229 1.00 0.00 O ATOM 587 CB THR A 39 1.392 3.868 -12.650 1.00 0.00 C ATOM 588 OG1 THR A 39 0.183 3.992 -11.893 1.00 0.00 O ATOM 589 CG2 THR A 39 1.728 2.397 -12.843 1.00 0.00 C ATOM 0 H THR A 39 2.423 4.307 -9.860 1.00 0.00 H new ATOM 0 HA THR A 39 3.428 4.582 -12.565 1.00 0.00 H new ATOM 0 HB THR A 39 1.254 4.324 -13.630 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.006 4.940 -11.731 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.903 1.899 -13.352 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.633 2.306 -13.444 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.890 1.930 -11.871 1.00 0.00 H new ATOM 597 N GLY A 40 3.032 6.976 -11.998 1.00 0.00 N ATOM 598 CA GLY A 40 2.743 8.386 -11.806 1.00 0.00 C ATOM 599 C GLY A 40 3.980 9.188 -11.456 1.00 0.00 C ATOM 600 O GLY A 40 5.101 8.691 -11.562 1.00 0.00 O ATOM 0 H GLY A 40 3.957 6.776 -12.378 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.297 8.790 -12.715 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.005 8.498 -11.012 1.00 0.00 H new TER 604 GLY A 40