USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 253 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 17 LYS NZ :NH3+ 157:sc= 1.38 (180deg=1.22) USER MOD Single : A 19 MET CE :methyl 157:sc= -0.147 (180deg=-0.743) USER MOD Single : A 20 SER OG : rot 85:sc= 0.728 USER MOD Single : A 22 SER OG : rot -170:sc= -0.309 USER MOD Single : A 23 SER OG : rot 140:sc= 0.195 USER MOD Single : A 27 TYR OH : rot 18:sc= -1.49! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.12 K(o=-1.1,f=-9.9!) USER MOD Single : A 31 HIS : no HD1:sc= -0.0995 X(o=-0.1,f=-0.16) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.339 K(o=-0.34,f=-3.2!) USER MOD Single : A 36 SER OG : rot 180:sc= -0.144 USER MOD Single : A 37 GLN : amide:sc= -8.89! C(o=-8.9!,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.571 -1.873 -0.875 1.00 15.00 N ATOM 73 CA GLY A 14 -10.342 -0.628 -0.177 1.00 15.00 C ATOM 74 C GLY A 14 -8.914 -0.159 -0.342 1.00 15.00 C ATOM 75 O GLY A 14 -8.420 0.635 0.443 1.00 15.00 O ATOM 0 HA2 GLY A 14 -11.023 0.134 -0.556 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.565 -0.756 0.882 1.00 15.00 H new ATOM 79 N TRP A 15 -8.280 -0.628 -1.401 1.00 15.00 N ATOM 80 CA TRP A 15 -6.859 -0.408 -1.640 1.00 15.00 C ATOM 81 C TRP A 15 -6.519 0.862 -2.444 1.00 15.00 C ATOM 82 O TRP A 15 -7.080 1.114 -3.512 1.00 15.00 O ATOM 83 CB TRP A 15 -6.281 -1.615 -2.378 1.00 15.00 C ATOM 84 CG TRP A 15 -5.704 -2.733 -1.540 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.525 -4.029 -1.932 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.133 -2.635 -0.224 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.806 -4.719 -0.981 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.570 -3.892 0.085 1.00 15.00 C ATOM 89 CE3 TRP A 15 -5.027 -1.610 0.713 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.895 -4.133 1.289 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.385 -1.858 1.904 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.817 -3.102 2.175 1.00 15.00 C ATOM 0 H TRP A 15 -8.738 -1.178 -2.128 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.417 -0.271 -0.653 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.068 -2.035 -3.004 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.498 -1.257 -3.047 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -5.894 -4.452 -2.855 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.499 -5.689 -1.058 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.443 -0.635 0.507 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.455 -5.095 1.505 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.320 -1.074 2.644 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.302 -3.252 3.112 1.00 15.00 H new ATOM 103 N GLU A 16 -5.572 1.640 -1.901 1.00 15.00 N ATOM 104 CA GLU A 16 -4.866 2.700 -2.638 1.00 15.00 C ATOM 105 C GLU A 16 -3.435 2.221 -2.914 1.00 15.00 C ATOM 106 O GLU A 16 -2.636 2.082 -1.986 1.00 15.00 O ATOM 107 CB GLU A 16 -4.857 4.018 -1.826 1.00 15.00 C ATOM 108 CG GLU A 16 -3.927 5.106 -2.350 1.00 15.00 C ATOM 109 CD GLU A 16 -4.144 5.409 -3.820 1.00 15.00 C ATOM 110 OE1 GLU A 16 -5.036 6.225 -4.138 1.00 15.00 O ATOM 111 OE2 GLU A 16 -3.436 4.831 -4.667 1.00 15.00 O1- ATOM 0 H GLU A 16 -5.271 1.551 -0.930 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.377 2.902 -3.579 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -5.872 4.414 -1.799 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.577 3.789 -0.798 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.078 6.017 -1.770 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -2.893 4.798 -2.196 1.00 15.00 H new ATOM 118 N LYS A 17 -3.131 1.948 -4.180 1.00 15.00 N ATOM 119 CA LYS A 17 -1.885 1.274 -4.560 1.00 15.00 C ATOM 120 C LYS A 17 -0.787 2.258 -4.943 1.00 15.00 C ATOM 121 O LYS A 17 -0.838 2.867 -6.012 1.00 15.00 O ATOM 122 CB LYS A 17 -2.154 0.323 -5.742 1.00 15.00 C ATOM 123 CG LYS A 17 -0.924 -0.392 -6.296 1.00 15.00 C ATOM 124 CD LYS A 17 -0.198 -1.201 -5.233 1.00 15.00 C ATOM 125 CE LYS A 17 0.628 -2.325 -5.848 1.00 15.00 C ATOM 126 NZ LYS A 17 1.554 -1.843 -6.909 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.734 2.184 -4.968 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.538 0.715 -3.691 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -2.879 -0.427 -5.426 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.616 0.893 -6.548 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.226 -1.053 -7.109 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.240 0.343 -6.720 1.00 15.00 H new ATOM 0 HD2 LYS A 17 0.453 -0.544 -4.657 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -0.924 -1.621 -4.537 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.204 -2.817 -5.065 1.00 15.00 H new ATOM 0 HE3 LYS A 17 -0.042 -3.074 -6.269 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 2.338 -2.518 -7.019 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 1.039 -1.761 -7.809 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 1.934 -0.912 -6.642 1.00 15.00 H new ATOM 140 N ARG A 18 0.199 2.437 -4.065 1.00 15.00 N ATOM 141 CA ARG A 18 1.393 3.188 -4.431 1.00 15.00 C ATOM 142 C ARG A 18 2.561 2.629 -3.618 1.00 15.00 C ATOM 143 O ARG A 18 2.414 2.306 -2.445 1.00 15.00 O ATOM 144 CB ARG A 18 1.116 4.694 -4.219 1.00 15.00 C ATOM 145 CG ARG A 18 2.247 5.696 -4.493 1.00 15.00 C ATOM 146 CD ARG A 18 3.042 5.387 -5.748 1.00 15.00 C ATOM 147 NE ARG A 18 3.987 6.458 -6.047 1.00 15.00 N ATOM 148 CZ ARG A 18 4.554 6.652 -7.233 1.00 15.00 C ATOM 149 NH1 ARG A 18 4.282 5.841 -8.250 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 5.383 7.672 -7.402 1.00 15.00 N ATOM 0 H ARG A 18 0.194 2.078 -3.110 1.00 15.00 H new ATOM 0 HA ARG A 18 1.661 3.081 -5.482 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.271 4.967 -4.852 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.797 4.829 -3.186 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.822 6.696 -4.579 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.924 5.710 -3.639 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.580 4.448 -5.619 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.362 5.252 -6.589 1.00 15.00 H new ATOM 0 HE ARG A 18 4.229 7.102 -5.294 1.00 15.00 H new ATOM 0 HH11 ARG A 18 3.634 5.063 -8.123 1.00 15.00 H new ATOM 0 HH12 ARG A 18 4.721 5.996 -9.158 1.00 15.00 H new ATOM 0 HH21 ARG A 18 5.582 8.302 -6.625 1.00 15.00 H new ATOM 0 HH22 ARG A 18 5.822 7.827 -8.309 1.00 15.00 H new ATOM 164 N MET A 19 3.706 2.467 -4.243 1.00 15.00 N ATOM 165 CA MET A 19 4.800 1.748 -3.613 1.00 15.00 C ATOM 166 C MET A 19 5.680 2.689 -2.819 1.00 15.00 C ATOM 167 O MET A 19 5.829 3.857 -3.172 1.00 15.00 O ATOM 168 CB MET A 19 5.640 1.019 -4.664 1.00 15.00 C ATOM 169 CG MET A 19 4.917 -0.138 -5.342 1.00 15.00 C ATOM 170 SD MET A 19 3.560 0.394 -6.410 1.00 15.00 S ATOM 171 CE MET A 19 4.458 1.338 -7.641 1.00 15.00 C ATOM 0 H MET A 19 3.907 2.819 -5.179 1.00 15.00 H new ATOM 0 HA MET A 19 4.368 1.015 -2.931 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.952 1.734 -5.425 1.00 15.00 H new ATOM 0 HB3 MET A 19 6.546 0.641 -4.191 1.00 15.00 H new ATOM 0 HG2 MET A 19 5.633 -0.708 -5.933 1.00 15.00 H new ATOM 0 HG3 MET A 19 4.527 -0.811 -4.578 1.00 15.00 H new ATOM 0 HE1 MET A 19 3.873 1.388 -8.559 1.00 15.00 H new ATOM 0 HE2 MET A 19 4.635 2.347 -7.268 1.00 15.00 H new ATOM 0 HE3 MET A 19 5.413 0.854 -7.845 1.00 15.00 H new ATOM 181 N SER A 20 6.281 2.164 -1.763 1.00 15.00 N ATOM 182 CA SER A 20 7.202 2.935 -0.958 1.00 15.00 C ATOM 183 C SER A 20 8.585 2.761 -1.539 1.00 15.00 C ATOM 184 O SER A 20 9.213 1.700 -1.386 1.00 15.00 O ATOM 185 CB SER A 20 7.183 2.465 0.490 1.00 15.00 C ATOM 186 OG SER A 20 5.866 2.145 0.896 1.00 15.00 O ATOM 0 H SER A 20 6.144 1.204 -1.447 1.00 15.00 H new ATOM 0 HA SER A 20 6.910 3.985 -0.969 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.826 1.592 0.602 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.588 3.244 1.136 1.00 15.00 H new ATOM 0 HG SER A 20 5.660 1.222 0.640 1.00 15.00 H new ATOM 192 N ARG A 21 9.025 3.803 -2.227 1.00 15.00 N ATOM 193 CA ARG A 21 10.206 3.753 -3.075 1.00 15.00 C ATOM 194 C ARG A 21 11.485 3.758 -2.252 1.00 15.00 C ATOM 195 O ARG A 21 12.555 3.401 -2.745 1.00 15.00 O ATOM 196 CB ARG A 21 10.185 4.947 -4.031 1.00 15.00 C ATOM 197 CG ARG A 21 8.871 5.090 -4.790 1.00 15.00 C ATOM 198 CD ARG A 21 8.719 6.482 -5.380 1.00 15.00 C ATOM 199 NE ARG A 21 8.546 7.482 -4.330 1.00 15.00 N ATOM 200 CZ ARG A 21 8.172 8.739 -4.532 1.00 15.00 C ATOM 201 NH1 ARG A 21 7.967 9.197 -5.762 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 8.018 9.542 -3.492 1.00 15.00 N ATOM 0 H ARG A 21 8.569 4.715 -2.212 1.00 15.00 H new ATOM 0 HA ARG A 21 10.188 2.823 -3.643 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.371 5.860 -3.465 1.00 15.00 H new ATOM 0 HB3 ARG A 21 11.001 4.845 -4.747 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.828 4.349 -5.588 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.037 4.885 -4.119 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.598 6.725 -5.977 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.861 6.504 -6.052 1.00 15.00 H new ATOM 0 HE ARG A 21 8.726 7.192 -3.369 1.00 15.00 H new ATOM 0 HH11 ARG A 21 8.097 8.580 -6.564 1.00 15.00 H new ATOM 0 HH12 ARG A 21 7.680 10.165 -5.904 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.186 9.193 -2.549 1.00 15.00 H new ATOM 0 HH22 ARG A 21 7.731 10.510 -3.634 1.00 15.00 H new ATOM 216 N SER A 22 11.382 4.194 -1.008 1.00 15.00 N ATOM 217 CA SER A 22 12.531 4.211 -0.120 1.00 15.00 C ATOM 218 C SER A 22 12.807 2.822 0.449 1.00 15.00 C ATOM 219 O SER A 22 13.921 2.309 0.348 1.00 15.00 O ATOM 220 CB SER A 22 12.306 5.207 1.018 1.00 15.00 C ATOM 221 OG SER A 22 11.974 6.491 0.512 1.00 15.00 O ATOM 0 H SER A 22 10.518 4.540 -0.591 1.00 15.00 H new ATOM 0 HA SER A 22 13.400 4.521 -0.700 1.00 15.00 H new ATOM 0 HB2 SER A 22 11.506 4.850 1.666 1.00 15.00 H new ATOM 0 HB3 SER A 22 13.205 5.275 1.630 1.00 15.00 H new ATOM 0 HG SER A 22 11.990 7.144 1.242 1.00 15.00 H new ATOM 227 N SER A 23 11.792 2.221 1.051 1.00 15.00 N ATOM 228 CA SER A 23 11.972 0.966 1.764 1.00 15.00 C ATOM 229 C SER A 23 11.759 -0.265 0.873 1.00 15.00 C ATOM 230 O SER A 23 12.255 -1.347 1.185 1.00 15.00 O ATOM 231 CB SER A 23 11.025 0.926 2.961 1.00 15.00 C ATOM 232 OG SER A 23 11.154 2.103 3.742 1.00 15.00 O ATOM 0 H SER A 23 10.838 2.581 1.060 1.00 15.00 H new ATOM 0 HA SER A 23 13.008 0.926 2.101 1.00 15.00 H new ATOM 0 HB2 SER A 23 9.997 0.825 2.614 1.00 15.00 H new ATOM 0 HB3 SER A 23 11.242 0.051 3.574 1.00 15.00 H new ATOM 0 HG SER A 23 10.268 2.398 4.038 1.00 15.00 H new ATOM 238 N GLY A 24 11.013 -0.110 -0.216 1.00 15.00 N ATOM 239 CA GLY A 24 10.678 -1.258 -1.047 1.00 15.00 C ATOM 240 C GLY A 24 9.577 -2.092 -0.422 1.00 15.00 C ATOM 241 O GLY A 24 9.734 -3.294 -0.202 1.00 15.00 O ATOM 0 H GLY A 24 10.636 0.781 -0.538 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.362 -0.916 -2.032 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.565 -1.874 -1.193 1.00 15.00 H new ATOM 245 N ARG A 25 8.466 -1.432 -0.127 1.00 15.00 N ATOM 246 CA ARG A 25 7.325 -2.042 0.577 1.00 15.00 C ATOM 247 C ARG A 25 6.052 -1.358 0.103 1.00 15.00 C ATOM 248 O ARG A 25 6.120 -0.190 -0.262 1.00 15.00 O ATOM 249 CB ARG A 25 7.472 -1.875 2.095 1.00 15.00 C ATOM 250 CG ARG A 25 8.384 -2.896 2.754 1.00 15.00 C ATOM 251 CD ARG A 25 9.773 -2.338 3.006 1.00 15.00 C ATOM 252 NE ARG A 25 10.736 -3.391 3.305 1.00 15.00 N ATOM 253 CZ ARG A 25 11.603 -3.354 4.315 1.00 15.00 C ATOM 254 NH1 ARG A 25 11.596 -2.346 5.182 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 12.464 -4.345 4.466 1.00 15.00 N ATOM 0 H ARG A 25 8.321 -0.451 -0.367 1.00 15.00 H new ATOM 0 HA ARG A 25 7.288 -3.109 0.358 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.855 -0.876 2.303 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.485 -1.939 2.552 1.00 15.00 H new ATOM 0 HG2 ARG A 25 7.946 -3.218 3.699 1.00 15.00 H new ATOM 0 HG3 ARG A 25 8.458 -3.779 2.120 1.00 15.00 H new ATOM 0 HD2 ARG A 25 10.105 -1.781 2.130 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.736 -1.633 3.837 1.00 15.00 H new ATOM 0 HE ARG A 25 10.746 -4.212 2.699 1.00 15.00 H new ATOM 0 HH11 ARG A 25 10.921 -1.589 5.078 1.00 15.00 H new ATOM 0 HH12 ARG A 25 12.266 -2.330 5.951 1.00 15.00 H new ATOM 0 HH21 ARG A 25 12.460 -5.128 3.812 1.00 15.00 H new ATOM 0 HH22 ARG A 25 13.133 -4.327 5.236 1.00 15.00 H new ATOM 269 N VAL A 26 4.882 -2.014 0.077 1.00 15.00 N ATOM 270 CA VAL A 26 3.769 -1.339 -0.519 1.00 15.00 C ATOM 271 C VAL A 26 3.034 -0.565 0.549 1.00 15.00 C ATOM 272 O VAL A 26 2.577 -1.132 1.568 1.00 15.00 O ATOM 273 CB VAL A 26 2.807 -2.299 -1.251 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.699 -1.520 -1.941 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.562 -3.154 -2.259 1.00 15.00 C ATOM 0 H VAL A 26 4.706 -2.950 0.442 1.00 15.00 H new ATOM 0 HA VAL A 26 4.158 -0.660 -1.278 1.00 15.00 H new ATOM 0 HB VAL A 26 2.357 -2.960 -0.510 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.031 -2.213 -2.452 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.136 -0.953 -1.199 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.135 -0.834 -2.668 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.865 -3.823 -2.763 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.043 -2.510 -2.995 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.320 -3.742 -1.742 1.00 15.00 H new ATOM 285 N TYR A 27 2.928 0.732 0.350 1.00 15.00 N ATOM 286 CA TYR A 27 2.101 1.470 1.233 1.00 15.00 C ATOM 287 C TYR A 27 0.759 1.389 0.538 1.00 15.00 C ATOM 288 O TYR A 27 0.581 1.801 -0.638 1.00 15.00 O ATOM 289 CB TYR A 27 2.577 2.919 1.489 1.00 15.00 C ATOM 290 CG TYR A 27 1.994 3.915 0.542 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.677 4.329 0.705 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.711 4.389 -0.536 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.086 5.174 -0.186 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.132 5.247 -1.423 1.00 15.00 C ATOM 295 CZ TYR A 27 0.809 5.627 -1.250 1.00 15.00 C ATOM 296 OH TYR A 27 0.207 6.463 -2.152 1.00 15.00 O ATOM 0 H TYR A 27 3.389 1.265 -0.388 1.00 15.00 H new ATOM 0 HA TYR A 27 2.096 1.069 2.247 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.316 3.204 2.508 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.664 2.954 1.416 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.111 3.974 1.554 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.736 4.079 -0.678 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.941 5.481 -0.051 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.701 5.630 -2.257 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.599 6.851 -1.751 1.00 15.00 H new ATOM 306 N TYR A 28 -0.146 0.726 1.182 1.00 15.00 N ATOM 307 CA TYR A 28 -1.323 0.333 0.497 1.00 15.00 C ATOM 308 C TYR A 28 -2.461 0.767 1.405 1.00 15.00 C ATOM 309 O TYR A 28 -2.612 0.277 2.523 1.00 15.00 O ATOM 310 CB TYR A 28 -1.229 -1.180 0.262 1.00 15.00 C ATOM 311 CG TYR A 28 -1.898 -1.669 -1.001 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.707 -0.842 -1.755 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.628 -2.943 -1.487 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.248 -1.272 -2.949 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.154 -3.377 -2.688 1.00 15.00 C ATOM 316 CZ TYR A 28 -2.967 -2.538 -3.414 1.00 15.00 C ATOM 317 OH TYR A 28 -3.490 -2.957 -4.620 1.00 15.00 O ATOM 0 H TYR A 28 -0.092 0.452 2.163 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.474 0.781 -0.485 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.177 -1.464 0.232 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.674 -1.694 1.114 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -2.920 0.157 -1.404 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -0.995 -3.606 -0.915 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -3.891 -0.617 -3.518 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -1.929 -4.368 -3.054 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.196 -3.874 -4.803 1.00 15.00 H new ATOM 327 N PHE A 29 -3.179 1.766 0.958 1.00 15.00 N ATOM 328 CA PHE A 29 -3.972 2.600 1.845 1.00 15.00 C ATOM 329 C PHE A 29 -5.458 2.296 1.757 1.00 15.00 C ATOM 330 O PHE A 29 -6.086 2.488 0.716 1.00 15.00 O ATOM 331 CB PHE A 29 -3.636 4.042 1.476 1.00 15.00 C ATOM 332 CG PHE A 29 -4.533 5.136 1.975 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.300 5.764 3.186 1.00 15.00 C ATOM 334 CD2 PHE A 29 -5.542 5.611 1.164 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.063 6.854 3.564 1.00 15.00 C ATOM 336 CE2 PHE A 29 -6.315 6.680 1.540 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.071 7.308 2.734 1.00 15.00 C ATOM 0 H PHE A 29 -3.235 2.029 -0.026 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.729 2.404 2.889 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.628 4.250 1.835 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.607 4.108 0.388 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -3.519 5.402 3.838 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -5.727 5.132 0.214 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -4.872 7.349 4.505 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -7.112 7.025 0.898 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.668 8.159 3.027 1.00 15.00 H new ATOM 347 N ASN A 30 -6.013 1.809 2.859 1.00 15.00 N ATOM 348 CA ASN A 30 -7.426 1.486 2.911 1.00 15.00 C ATOM 349 C ASN A 30 -8.227 2.675 3.418 1.00 15.00 C ATOM 350 O ASN A 30 -8.109 3.085 4.571 1.00 15.00 O ATOM 351 CB ASN A 30 -7.706 0.227 3.755 1.00 15.00 C ATOM 352 CG ASN A 30 -7.229 0.315 5.195 1.00 15.00 C ATOM 353 OD1 ASN A 30 -6.213 0.934 5.496 1.00 15.00 O ATOM 354 ND2 ASN A 30 -7.965 -0.316 6.099 1.00 15.00 N ATOM 0 H ASN A 30 -5.505 1.631 3.725 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.746 1.260 1.894 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.779 0.034 3.752 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -7.227 -0.628 3.278 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -7.693 -0.297 7.082 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -8.804 -0.821 5.812 1.00 15.00 H new ATOM 361 N HIS A 31 -9.048 3.226 2.537 1.00 15.00 N ATOM 362 CA HIS A 31 -9.808 4.437 2.837 1.00 15.00 C ATOM 363 C HIS A 31 -10.994 4.158 3.759 1.00 15.00 C ATOM 364 O HIS A 31 -11.730 5.075 4.114 1.00 15.00 O ATOM 365 CB HIS A 31 -10.293 5.113 1.543 1.00 15.00 C ATOM 366 CG HIS A 31 -11.069 4.221 0.618 1.00 15.00 C ATOM 367 ND1 HIS A 31 -10.517 3.661 -0.513 1.00 15.00 N ATOM 368 CD2 HIS A 31 -12.359 3.803 0.648 1.00 15.00 C ATOM 369 CE1 HIS A 31 -11.427 2.942 -1.139 1.00 15.00 C ATOM 370 NE2 HIS A 31 -12.552 3.010 -0.456 1.00 15.00 N ATOM 0 H HIS A 31 -9.208 2.853 1.601 1.00 15.00 H new ATOM 0 HA HIS A 31 -9.133 5.113 3.361 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.916 5.968 1.808 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -9.428 5.503 1.007 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -13.096 4.048 1.399 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -11.276 2.391 -2.056 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -13.426 2.548 -0.707 1.00 15.00 H new ATOM 379 N ILE A 32 -11.170 2.903 4.151 1.00 15.00 N ATOM 380 CA ILE A 32 -12.261 2.539 5.046 1.00 15.00 C ATOM 381 C ILE A 32 -11.967 3.047 6.455 1.00 15.00 C ATOM 382 O ILE A 32 -12.711 3.855 7.006 1.00 15.00 O ATOM 383 CB ILE A 32 -12.506 1.010 5.099 1.00 15.00 C ATOM 384 CG1 ILE A 32 -12.673 0.412 3.694 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.736 0.708 5.941 1.00 15.00 C ATOM 386 CD1 ILE A 32 -11.366 0.084 3.006 1.00 15.00 C ATOM 0 H ILE A 32 -10.576 2.124 3.866 1.00 15.00 H new ATOM 0 HA ILE A 32 -13.164 3.005 4.650 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.630 0.550 5.555 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -13.272 -0.496 3.765 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -13.231 1.114 3.075 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.900 -0.369 5.972 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.584 1.082 6.954 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.606 1.195 5.501 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -11.569 -0.334 2.020 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -10.772 0.992 2.901 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -10.814 -0.643 3.601 1.00 15.00 H new ATOM 398 N THR A 33 -10.872 2.573 7.026 1.00 15.00 N ATOM 399 CA THR A 33 -10.443 3.022 8.341 1.00 15.00 C ATOM 400 C THR A 33 -9.517 4.229 8.205 1.00 15.00 C ATOM 401 O THR A 33 -9.198 4.896 9.188 1.00 15.00 O ATOM 402 CB THR A 33 -9.700 1.896 9.084 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.326 0.636 8.807 1.00 15.00 O ATOM 404 CG2 THR A 33 -9.700 2.135 10.586 1.00 15.00 C ATOM 0 H THR A 33 -10.262 1.876 6.599 1.00 15.00 H new ATOM 0 HA THR A 33 -11.329 3.301 8.911 1.00 15.00 H new ATOM 0 HB THR A 33 -8.668 1.885 8.734 1.00 15.00 H new ATOM 0 HG1 THR A 33 -9.849 -0.077 9.280 1.00 15.00 H new ATOM 0 HG21 THR A 33 -9.168 1.324 11.083 1.00 15.00 H new ATOM 0 HG22 THR A 33 -9.204 3.081 10.804 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.727 2.172 10.949 1.00 15.00 H new ATOM 412 N ASN A 34 -9.117 4.504 6.962 1.00 15.00 N ATOM 413 CA ASN A 34 -8.111 5.520 6.655 1.00 15.00 C ATOM 414 C ASN A 34 -6.785 5.130 7.298 1.00 15.00 C ATOM 415 O ASN A 34 -6.458 5.554 8.410 1.00 15.00 O ATOM 416 CB ASN A 34 -8.553 6.924 7.098 1.00 15.00 C ATOM 417 CG ASN A 34 -7.664 8.033 6.553 1.00 15.00 C ATOM 418 OD1 ASN A 34 -6.471 7.842 6.312 1.00 15.00 O ATOM 419 ND2 ASN A 34 -8.243 9.207 6.357 1.00 15.00 N ATOM 0 H ASN A 34 -9.483 4.027 6.138 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.987 5.564 5.573 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -9.578 7.095 6.770 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -8.554 6.971 8.187 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -7.699 9.990 5.995 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -9.234 9.329 6.568 1.00 15.00 H new ATOM 426 N ALA A 35 -6.062 4.254 6.616 1.00 15.00 N ATOM 427 CA ALA A 35 -4.806 3.741 7.124 1.00 15.00 C ATOM 428 C ALA A 35 -3.865 3.397 5.982 1.00 15.00 C ATOM 429 O ALA A 35 -4.308 3.037 4.891 1.00 15.00 O ATOM 430 CB ALA A 35 -5.053 2.520 7.992 1.00 15.00 C ATOM 0 H ALA A 35 -6.329 3.884 5.704 1.00 15.00 H new ATOM 0 HA ALA A 35 -4.337 4.515 7.731 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -4.102 2.143 8.368 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.693 2.793 8.831 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.542 1.746 7.400 1.00 15.00 H new ATOM 436 N SER A 36 -2.575 3.513 6.230 1.00 15.00 N ATOM 437 CA SER A 36 -1.574 3.201 5.228 1.00 15.00 C ATOM 438 C SER A 36 -0.684 2.069 5.730 1.00 15.00 C ATOM 439 O SER A 36 -0.033 2.195 6.770 1.00 15.00 O ATOM 440 CB SER A 36 -0.740 4.447 4.916 1.00 15.00 C ATOM 441 OG SER A 36 0.122 4.236 3.811 1.00 15.00 O ATOM 0 H SER A 36 -2.193 3.823 7.124 1.00 15.00 H new ATOM 0 HA SER A 36 -2.066 2.879 4.310 1.00 15.00 H new ATOM 0 HB2 SER A 36 -1.403 5.286 4.705 1.00 15.00 H new ATOM 0 HB3 SER A 36 -0.150 4.719 5.791 1.00 15.00 H new ATOM 0 HG SER A 36 0.638 5.051 3.638 1.00 15.00 H new ATOM 447 N GLN A 37 -0.681 0.954 5.012 1.00 15.00 N ATOM 448 CA GLN A 37 0.128 -0.190 5.402 1.00 15.00 C ATOM 449 C GLN A 37 1.484 -0.150 4.702 1.00 15.00 C ATOM 450 O GLN A 37 1.599 0.351 3.607 1.00 15.00 O ATOM 451 CB GLN A 37 -0.594 -1.510 5.077 1.00 15.00 C ATOM 452 CG GLN A 37 -0.730 -1.794 3.599 1.00 15.00 C ATOM 453 CD GLN A 37 -0.977 -3.258 3.319 1.00 15.00 C ATOM 454 OE1 GLN A 37 -1.584 -3.965 4.122 1.00 15.00 O ATOM 455 NE2 GLN A 37 -0.495 -3.732 2.184 1.00 15.00 N ATOM 0 H GLN A 37 -1.227 0.819 4.161 1.00 15.00 H new ATOM 0 HA GLN A 37 0.285 -0.139 6.479 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.053 -2.332 5.545 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.588 -1.487 5.524 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.551 -1.204 3.192 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.177 -1.476 3.085 1.00 15.00 H new ATOM 0 HE21 GLN A 37 0.003 -3.114 1.544 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -0.621 -4.716 1.948 1.00 15.00 H new ATOM 464 N TRP A 38 2.477 -0.698 5.367 1.00 15.00 N ATOM 465 CA TRP A 38 3.846 -0.887 4.861 1.00 15.00 C ATOM 466 C TRP A 38 3.944 -2.079 3.893 1.00 15.00 C ATOM 467 O TRP A 38 4.967 -2.340 3.281 1.00 15.00 O ATOM 468 CB TRP A 38 4.827 -1.029 6.015 1.00 15.00 C ATOM 469 CG TRP A 38 5.409 0.281 6.474 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.195 0.935 7.655 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.270 1.127 5.720 1.00 15.00 C ATOM 472 NE1 TRP A 38 5.971 2.060 7.723 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.621 2.205 6.537 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.809 1.064 4.442 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.484 3.185 6.098 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.622 2.034 4.011 1.00 15.00 C ATOM 477 CH2 TRP A 38 7.958 3.073 4.823 1.00 15.00 C ATOM 0 H TRP A 38 2.361 -1.044 6.319 1.00 15.00 H new ATOM 0 HA TRP A 38 4.113 0.003 4.291 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.321 -1.507 6.854 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.638 -1.691 5.712 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.511 0.610 8.425 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.049 2.684 8.526 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.572 0.232 3.796 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 7.773 4.007 6.736 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 8.017 1.992 3.007 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.623 3.836 4.445 1.00 15.00 H new ATOM 488 N GLU A 39 2.856 -2.800 3.819 1.00 15.00 N ATOM 489 CA GLU A 39 2.791 -4.233 3.540 1.00 15.00 C ATOM 490 C GLU A 39 2.536 -4.509 2.055 1.00 15.00 C ATOM 491 O GLU A 39 2.339 -3.588 1.272 1.00 15.00 O ATOM 492 CB GLU A 39 1.708 -4.883 4.413 1.00 15.00 C ATOM 493 CG GLU A 39 1.626 -6.402 4.296 1.00 15.00 C ATOM 494 CD GLU A 39 2.921 -7.092 4.675 1.00 15.00 C ATOM 495 OE1 GLU A 39 3.114 -7.381 5.873 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 3.748 -7.357 3.776 1.00 15.00 O ATOM 0 H GLU A 39 1.932 -2.391 3.958 1.00 15.00 H new ATOM 0 HA GLU A 39 3.757 -4.673 3.785 1.00 15.00 H new ATOM 0 HB2 GLU A 39 1.894 -4.621 5.455 1.00 15.00 H new ATOM 0 HB3 GLU A 39 0.741 -4.458 4.145 1.00 15.00 H new ATOM 0 HG2 GLU A 39 0.824 -6.768 4.937 1.00 15.00 H new ATOM 0 HG3 GLU A 39 1.364 -6.669 3.272 1.00 15.00 H new ATOM 503 N ARG A 40 2.809 -5.718 1.618 1.00 15.00 N ATOM 504 CA ARG A 40 2.223 -6.190 0.368 1.00 15.00 C ATOM 505 C ARG A 40 1.371 -7.435 0.619 1.00 15.00 C ATOM 506 O ARG A 40 1.873 -8.474 1.048 1.00 15.00 O ATOM 507 CB ARG A 40 3.320 -6.456 -0.663 1.00 15.00 C ATOM 508 CG ARG A 40 2.832 -7.089 -1.953 1.00 15.00 C ATOM 509 CD ARG A 40 3.992 -7.370 -2.897 1.00 15.00 C ATOM 510 NE ARG A 40 5.072 -8.104 -2.232 1.00 15.00 N ATOM 511 CZ ARG A 40 6.049 -8.741 -2.878 1.00 15.00 C ATOM 512 NH1 ARG A 40 6.044 -8.810 -4.204 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 7.020 -9.330 -2.192 1.00 15.00 N ATOM 0 H ARG A 40 3.418 -6.385 2.092 1.00 15.00 H new ATOM 0 HA ARG A 40 1.569 -5.417 -0.035 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.814 -5.514 -0.900 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.071 -7.107 -0.216 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.307 -8.018 -1.730 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.116 -6.426 -2.439 1.00 15.00 H new ATOM 0 HD2 ARG A 40 3.634 -7.945 -3.751 1.00 15.00 H new ATOM 0 HD3 ARG A 40 4.379 -6.429 -3.287 1.00 15.00 H new ATOM 0 HE ARG A 40 5.077 -8.129 -1.212 1.00 15.00 H new ATOM 0 HH11 ARG A 40 5.290 -8.374 -4.735 1.00 15.00 H new ATOM 0 HH12 ARG A 40 6.794 -9.299 -4.692 1.00 15.00 H new ATOM 0 HH21 ARG A 40 7.018 -9.295 -1.173 1.00 15.00 H new ATOM 0 HH22 ARG A 40 7.768 -9.818 -2.684 1.00 15.00 H new ATOM 527 N PRO A 41 0.055 -7.330 0.356 1.00 15.00 N ATOM 528 CA PRO A 41 -0.910 -8.400 0.642 1.00 15.00 C ATOM 529 C PRO A 41 -0.858 -9.549 -0.366 1.00 15.00 C ATOM 530 O PRO A 41 -1.484 -10.588 -0.165 1.00 15.00 O ATOM 531 CB PRO A 41 -2.252 -7.675 0.535 1.00 15.00 C ATOM 532 CG PRO A 41 -2.007 -6.633 -0.495 1.00 15.00 C ATOM 533 CD PRO A 41 -0.608 -6.148 -0.239 1.00 15.00 C ATOM 0 HA PRO A 41 -0.715 -8.871 1.606 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -3.051 -8.353 0.236 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.547 -7.235 1.488 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -2.104 -7.043 -1.500 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.727 -5.819 -0.411 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.117 -5.831 -1.159 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.595 -5.295 0.439 1.00 15.00 H new ATOM 607 N PRO B 177 -2.414 9.865 0.962 1.00 15.00 N ATOM 608 CA PRO B 177 -1.529 8.709 1.031 1.00 15.00 C ATOM 609 C PRO B 177 -0.489 8.663 -0.079 1.00 15.00 C ATOM 610 O PRO B 177 -0.849 8.549 -1.248 1.00 15.00 O ATOM 611 CB PRO B 177 -2.465 7.512 0.829 1.00 15.00 C ATOM 612 CG PRO B 177 -3.778 8.052 0.341 1.00 15.00 C ATOM 613 CD PRO B 177 -3.692 9.552 0.296 1.00 15.00 C ATOM 0 HA PRO B 177 -0.976 8.728 1.970 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.044 6.812 0.107 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.597 6.965 1.763 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.006 7.656 -0.649 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.585 7.739 1.003 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.706 9.920 -0.730 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.533 10.014 0.813 1.00 15.00 H new ATOM 621 N GLU B 178 0.778 8.919 0.264 1.00 15.00 N ATOM 622 CA GLU B 178 1.904 8.332 -0.468 1.00 15.00 C ATOM 623 C GLU B 178 3.120 8.161 0.453 1.00 15.00 C ATOM 624 O GLU B 178 3.270 8.926 1.408 1.00 15.00 O ATOM 625 CB GLU B 178 2.267 9.122 -1.737 1.00 15.00 C ATOM 626 CG GLU B 178 2.589 8.265 -2.938 1.00 15.00 C ATOM 627 CD GLU B 178 3.101 9.075 -4.112 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.379 9.989 -4.561 1.00 15.00 O1- ATOM 629 OE2 GLU B 178 4.223 8.800 -4.594 1.00 15.00 O ATOM 0 H GLU B 178 1.048 9.525 1.039 1.00 15.00 H new ATOM 0 HA GLU B 178 1.585 7.346 -0.805 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.436 9.781 -1.989 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.125 9.759 -1.520 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.337 7.523 -2.660 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.695 7.719 -3.240 1.00 15.00 H new ATOM 653 N PRO B 180 5.302 6.036 2.868 1.00 15.00 N ATOM 654 CA PRO B 180 5.341 5.955 4.345 1.00 15.00 C ATOM 655 C PRO B 180 6.736 6.190 5.003 1.00 15.00 C ATOM 656 O PRO B 180 6.765 6.563 6.177 1.00 15.00 O ATOM 657 CB PRO B 180 4.981 4.489 4.672 1.00 15.00 C ATOM 658 CG PRO B 180 5.118 3.733 3.399 1.00 15.00 C ATOM 659 CD PRO B 180 5.209 4.709 2.258 1.00 15.00 C ATOM 0 HA PRO B 180 4.678 6.732 4.726 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.645 4.087 5.437 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.965 4.415 5.061 1.00 15.00 H new ATOM 0 HG2 PRO B 180 6.008 3.104 3.428 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.264 3.070 3.261 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.081 4.503 1.637 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.334 4.637 1.612 1.00 15.00 H new ATOM 667 N PRO B 181 7.908 5.943 4.305 1.00 15.00 N ATOM 668 CA PRO B 181 9.173 5.567 4.971 1.00 15.00 C ATOM 669 C PRO B 181 9.536 6.435 6.181 1.00 15.00 C ATOM 670 O PRO B 181 9.274 7.641 6.194 1.00 15.00 O ATOM 671 CB PRO B 181 10.245 5.739 3.885 1.00 15.00 C ATOM 672 CG PRO B 181 9.573 6.499 2.809 1.00 15.00 C ATOM 673 CD PRO B 181 8.150 6.060 2.861 1.00 15.00 C ATOM 0 HA PRO B 181 9.087 4.556 5.370 1.00 15.00 H new ATOM 0 HB2 PRO B 181 11.113 6.277 4.267 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.602 4.774 3.525 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.661 7.573 2.970 1.00 15.00 H new ATOM 0 HG3 PRO B 181 10.017 6.285 1.837 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.484 6.786 2.395 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.998 5.112 2.346 1.00 15.00 H new