USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 Set 1.1: A 22 GLN : amide:sc= -0.0101 K(o=-0.01,f=-0.69) USER MOD Set 1.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ -130:sc= 1.39 (180deg=-0.372) USER MOD Single : A 1 SER OG : rot 180:sc= 0.155 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.119 K(o=-0.12,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.444 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0237 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.976 0.213 -0.234 1.00 0.00 N ATOM 2 CA SER A 1 1.809 0.069 -1.422 1.00 0.00 C ATOM 3 C SER A 1 3.288 0.026 -1.047 1.00 0.00 C ATOM 4 O SER A 1 3.735 0.747 -0.156 1.00 0.00 O ATOM 5 CB SER A 1 1.551 1.221 -2.395 1.00 0.00 C ATOM 6 OG SER A 1 0.902 2.300 -1.747 1.00 0.00 O ATOM 0 H1 SER A 1 0.224 -0.505 -0.249 1.00 0.00 H new ATOM 0 H2 SER A 1 1.560 0.085 0.617 1.00 0.00 H new ATOM 0 H3 SER A 1 0.549 1.161 -0.222 1.00 0.00 H new ATOM 0 HA SER A 1 1.547 -0.872 -1.907 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.496 1.562 -2.818 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.938 0.870 -3.225 1.00 0.00 H new ATOM 0 HG SER A 1 0.750 3.024 -2.390 1.00 0.00 H new ATOM 12 N GLY A 2 4.042 -0.826 -1.735 1.00 0.00 N ATOM 13 CA GLY A 2 5.462 -0.948 -1.461 1.00 0.00 C ATOM 14 C GLY A 2 6.190 0.377 -1.573 1.00 0.00 C ATOM 15 O GLY A 2 5.585 1.358 -2.002 1.00 0.00 O ATOM 0 H GLY A 2 3.695 -1.434 -2.477 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.602 -1.352 -0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.903 -1.661 -2.157 1.00 0.00 H new ATOM 19 N PRO A 3 7.483 0.385 -1.183 1.00 0.00 N ATOM 20 CA PRO A 3 8.203 1.635 -1.006 1.00 0.00 C ATOM 21 C PRO A 3 8.570 2.252 -2.357 1.00 0.00 C ATOM 22 O PRO A 3 8.977 3.409 -2.457 1.00 0.00 O ATOM 23 CB PRO A 3 9.419 1.273 -0.169 1.00 0.00 C ATOM 24 CG PRO A 3 9.588 -0.231 -0.312 1.00 0.00 C ATOM 25 CD PRO A 3 8.213 -0.771 -0.673 1.00 0.00 C ATOM 0 HA PRO A 3 7.605 2.398 -0.507 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.306 1.801 -0.519 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.273 1.553 0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.317 -0.471 -1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.950 -0.674 0.616 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.281 -1.559 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.716 -1.201 0.196 1.00 0.00 H new ATOM 33 N ASN A 4 8.415 1.447 -3.404 1.00 0.00 N ATOM 34 CA ASN A 4 8.723 1.888 -4.759 1.00 0.00 C ATOM 35 C ASN A 4 7.453 2.298 -5.499 1.00 0.00 C ATOM 36 O ASN A 4 7.498 2.680 -6.668 1.00 0.00 O ATOM 37 CB ASN A 4 9.438 0.777 -5.529 1.00 0.00 C ATOM 38 CG ASN A 4 10.945 0.840 -5.369 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.648 1.393 -6.216 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.449 0.272 -4.280 1.00 0.00 N ATOM 0 H ASN A 4 8.078 0.486 -3.339 1.00 0.00 H new ATOM 0 HA ASN A 4 9.380 2.755 -4.692 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.079 -0.192 -5.181 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.184 0.850 -6.587 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.456 0.283 -4.119 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.829 -0.175 -3.605 1.00 0.00 H new ATOM 47 N GLY A 5 6.319 2.216 -4.809 1.00 0.00 N ATOM 48 CA GLY A 5 5.053 2.582 -5.415 1.00 0.00 C ATOM 49 C GLY A 5 4.402 1.423 -6.143 1.00 0.00 C ATOM 50 O GLY A 5 3.629 1.626 -7.079 1.00 0.00 O ATOM 0 H GLY A 5 6.255 1.902 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.376 2.948 -4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.212 3.403 -6.114 1.00 0.00 H new ATOM 54 N GLN A 6 4.717 0.205 -5.714 1.00 0.00 N ATOM 55 CA GLN A 6 4.159 -0.991 -6.334 1.00 0.00 C ATOM 56 C GLN A 6 2.657 -1.080 -6.090 1.00 0.00 C ATOM 57 O GLN A 6 2.193 -0.957 -4.955 1.00 0.00 O ATOM 58 CB GLN A 6 4.852 -2.242 -5.792 1.00 0.00 C ATOM 59 CG GLN A 6 6.347 -2.277 -6.065 1.00 0.00 C ATOM 60 CD GLN A 6 7.166 -1.784 -4.889 1.00 0.00 C ATOM 61 OE1 GLN A 6 6.973 -0.668 -4.408 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.088 -2.617 -4.420 1.00 0.00 N ATOM 0 H GLN A 6 5.355 0.021 -4.940 1.00 0.00 H new ATOM 0 HA GLN A 6 4.330 -0.927 -7.409 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.686 -2.302 -4.716 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.390 -3.124 -6.235 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.644 -3.297 -6.308 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.567 -1.664 -6.939 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.213 -3.533 -4.850 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.671 -2.340 -3.630 1.00 0.00 H new ATOM 71 N CYS A 7 1.899 -1.294 -7.160 1.00 0.00 N ATOM 72 CA CYS A 7 0.449 -1.399 -7.063 1.00 0.00 C ATOM 73 C CYS A 7 -0.035 -2.751 -7.579 1.00 0.00 C ATOM 74 O CYS A 7 0.551 -3.323 -8.498 1.00 0.00 O ATOM 75 CB CYS A 7 -0.219 -0.271 -7.852 1.00 0.00 C ATOM 76 SG CYS A 7 0.452 -0.039 -9.530 1.00 0.00 S ATOM 0 H CYS A 7 2.266 -1.398 -8.106 1.00 0.00 H new ATOM 0 HA CYS A 7 0.173 -1.311 -6.012 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.287 -0.476 -7.924 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.110 0.661 -7.297 1.00 0.00 H new ATOM 81 N GLY A 8 -1.109 -3.257 -6.981 1.00 0.00 N ATOM 82 CA GLY A 8 -1.654 -4.538 -7.393 1.00 0.00 C ATOM 83 C GLY A 8 -1.788 -5.510 -6.238 1.00 0.00 C ATOM 84 O GLY A 8 -1.837 -5.071 -5.090 1.00 0.00 O ATOM 0 H GLY A 8 -1.612 -2.803 -6.218 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.632 -4.383 -7.849 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.011 -4.974 -8.158 1.00 0.00 H new ATOM 88 N PRO A 9 -1.847 -6.820 -6.560 1.00 0.00 N ATOM 89 CA PRO A 9 -2.456 -7.785 -5.660 1.00 0.00 C ATOM 90 C PRO A 9 -1.538 -8.082 -4.473 1.00 0.00 C ATOM 91 O PRO A 9 -0.846 -9.098 -4.426 1.00 0.00 O ATOM 92 CB PRO A 9 -2.728 -9.008 -6.521 1.00 0.00 C ATOM 93 CG PRO A 9 -2.649 -8.538 -7.965 1.00 0.00 C ATOM 94 CD PRO A 9 -1.784 -7.288 -7.941 1.00 0.00 C ATOM 0 HA PRO A 9 -3.378 -7.418 -5.210 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.996 -9.791 -6.326 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.710 -9.428 -6.302 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.211 -9.305 -8.604 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.641 -8.321 -8.361 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.759 -7.510 -8.237 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.159 -6.533 -8.632 1.00 0.00 H new ATOM 102 N GLY A 10 -1.630 -7.222 -3.462 1.00 0.00 N ATOM 103 CA GLY A 10 -0.900 -7.447 -2.228 1.00 0.00 C ATOM 104 C GLY A 10 -0.223 -6.191 -1.718 1.00 0.00 C ATOM 105 O GLY A 10 0.269 -6.158 -0.590 1.00 0.00 O ATOM 0 H GLY A 10 -2.197 -6.374 -3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.585 -7.821 -1.467 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.149 -8.221 -2.389 1.00 0.00 H new ATOM 109 N TRP A 11 -0.195 -5.157 -2.550 1.00 0.00 N ATOM 110 CA TRP A 11 0.430 -3.893 -2.177 1.00 0.00 C ATOM 111 C TRP A 11 -0.605 -2.775 -2.104 1.00 0.00 C ATOM 112 O TRP A 11 -0.490 -1.862 -1.287 1.00 0.00 O ATOM 113 CB TRP A 11 1.525 -3.525 -3.180 1.00 0.00 C ATOM 114 CG TRP A 11 2.436 -4.669 -3.509 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.291 -5.566 -4.529 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.632 -5.038 -2.814 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.325 -6.471 -4.509 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.162 -6.168 -3.468 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.309 -4.524 -1.705 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.334 -6.790 -3.047 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.472 -5.142 -1.288 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.975 -6.265 -1.958 1.00 0.00 C ATOM 0 H TRP A 11 -0.597 -5.168 -3.487 1.00 0.00 H new ATOM 0 HA TRP A 11 0.877 -4.015 -1.190 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.061 -3.164 -4.098 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.116 -2.703 -2.777 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.483 -5.564 -5.246 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.449 -7.243 -5.164 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.929 -3.658 -1.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.723 -7.656 -3.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.002 -4.753 -0.431 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.887 -6.726 -1.608 1.00 0.00 H new ATOM 133 N GLY A 12 -1.617 -2.853 -2.963 1.00 0.00 N ATOM 134 CA GLY A 12 -2.657 -1.842 -2.978 1.00 0.00 C ATOM 135 C GLY A 12 -2.615 -0.985 -4.228 1.00 0.00 C ATOM 136 O GLY A 12 -1.970 -1.343 -5.213 1.00 0.00 O ATOM 0 H GLY A 12 -1.735 -3.599 -3.649 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.631 -2.326 -2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.552 -1.204 -2.100 1.00 0.00 H new ATOM 140 N GLY A 13 -3.308 0.149 -4.190 1.00 0.00 N ATOM 141 CA GLY A 13 -3.335 1.040 -5.336 1.00 0.00 C ATOM 142 C GLY A 13 -2.556 2.318 -5.095 1.00 0.00 C ATOM 143 O GLY A 13 -1.769 2.406 -4.152 1.00 0.00 O ATOM 0 H GLY A 13 -3.851 0.467 -3.387 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.922 0.524 -6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.369 1.288 -5.575 1.00 0.00 H new ATOM 147 N CYS A 14 -2.773 3.311 -5.951 1.00 0.00 N ATOM 148 CA CYS A 14 -2.084 4.590 -5.829 1.00 0.00 C ATOM 149 C CYS A 14 -3.052 5.691 -5.406 1.00 0.00 C ATOM 150 O CYS A 14 -4.270 5.525 -5.483 1.00 0.00 O ATOM 151 CB CYS A 14 -1.418 4.963 -7.155 1.00 0.00 C ATOM 152 SG CYS A 14 -0.437 3.619 -7.898 1.00 0.00 S ATOM 0 H CYS A 14 -3.421 3.254 -6.737 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.317 4.489 -5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.188 5.270 -7.862 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.771 5.825 -6.994 1.00 0.00 H new ATOM 157 N ARG A 15 -2.502 6.816 -4.960 1.00 0.00 N ATOM 158 CA ARG A 15 -3.316 7.944 -4.525 1.00 0.00 C ATOM 159 C ARG A 15 -2.497 9.231 -4.507 1.00 0.00 C ATOM 160 O ARG A 15 -1.333 9.244 -4.905 1.00 0.00 O ATOM 161 CB ARG A 15 -3.896 7.676 -3.135 1.00 0.00 C ATOM 162 CG ARG A 15 -2.840 7.561 -2.047 1.00 0.00 C ATOM 163 CD ARG A 15 -3.467 7.559 -0.661 1.00 0.00 C ATOM 164 NE ARG A 15 -3.032 8.701 0.138 1.00 0.00 N ATOM 165 CZ ARG A 15 -3.483 8.957 1.361 1.00 0.00 C ATOM 166 NH1 ARG A 15 -4.378 8.156 1.922 1.00 0.00 N ATOM 167 NH2 ARG A 15 -3.039 10.017 2.025 1.00 0.00 N ATOM 0 H ARG A 15 -1.496 6.970 -4.891 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.134 8.065 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.586 8.480 -2.877 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.477 6.754 -3.164 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.267 6.645 -2.190 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.139 8.392 -2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.553 7.575 -0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.205 6.635 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.344 9.337 -0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.722 7.341 1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.723 8.355 2.861 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.351 10.636 1.596 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.386 10.213 2.964 1.00 0.00 H new ATOM 181 N GLY A 16 -3.114 10.313 -4.041 1.00 0.00 N ATOM 182 CA GLY A 16 -2.427 11.590 -3.981 1.00 0.00 C ATOM 183 C GLY A 16 -1.870 12.014 -5.325 1.00 0.00 C ATOM 184 O GLY A 16 -0.717 12.433 -5.424 1.00 0.00 O ATOM 0 H GLY A 16 -4.077 10.328 -3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.117 12.353 -3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.614 11.528 -3.258 1.00 0.00 H new ATOM 188 N GLY A 17 -2.690 11.902 -6.366 1.00 0.00 N ATOM 189 CA GLY A 17 -2.254 12.278 -7.698 1.00 0.00 C ATOM 190 C GLY A 17 -1.505 11.163 -8.400 1.00 0.00 C ATOM 191 O GLY A 17 -1.167 11.278 -9.579 1.00 0.00 O ATOM 0 H GLY A 17 -3.648 11.558 -6.310 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.121 12.560 -8.295 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.613 13.157 -7.632 1.00 0.00 H new ATOM 195 N LEU A 18 -1.245 10.080 -7.676 1.00 0.00 N ATOM 196 CA LEU A 18 -0.530 8.938 -8.236 1.00 0.00 C ATOM 197 C LEU A 18 -1.501 7.937 -8.853 1.00 0.00 C ATOM 198 O LEU A 18 -2.671 7.877 -8.474 1.00 0.00 O ATOM 199 CB LEU A 18 0.307 8.255 -7.153 1.00 0.00 C ATOM 200 CG LEU A 18 1.273 9.155 -6.383 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.143 8.329 -5.448 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.136 9.958 -7.346 1.00 0.00 C ATOM 0 H LEU A 18 -1.519 9.968 -6.700 1.00 0.00 H new ATOM 0 HA LEU A 18 0.132 9.304 -9.021 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.371 7.789 -6.438 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.881 7.453 -7.618 1.00 0.00 H new ATOM 0 HG LEU A 18 0.689 9.852 -5.782 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.824 8.987 -4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.511 7.799 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.719 7.608 -6.029 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.818 10.593 -6.780 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.711 9.277 -7.974 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.498 10.580 -7.974 1.00 0.00 H new ATOM 214 N CYS A 19 -1.007 7.150 -9.803 1.00 0.00 N ATOM 215 CA CYS A 19 -1.830 6.149 -10.472 1.00 0.00 C ATOM 216 C CYS A 19 -0.996 4.931 -10.858 1.00 0.00 C ATOM 217 O CYS A 19 0.211 5.034 -11.075 1.00 0.00 O ATOM 218 CB CYS A 19 -2.486 6.748 -11.717 1.00 0.00 C ATOM 219 SG CYS A 19 -3.812 7.944 -11.356 1.00 0.00 S ATOM 0 H CYS A 19 -0.041 7.186 -10.127 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.608 5.830 -9.778 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.721 7.240 -12.317 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.895 5.940 -12.323 1.00 0.00 H new ATOM 224 N CYS A 20 -1.650 3.777 -10.943 1.00 0.00 N ATOM 225 CA CYS A 20 -0.971 2.538 -11.303 1.00 0.00 C ATOM 226 C CYS A 20 -0.537 2.561 -12.766 1.00 0.00 C ATOM 227 O CYS A 20 -1.370 2.599 -13.671 1.00 0.00 O ATOM 228 CB CYS A 20 -1.887 1.338 -11.050 1.00 0.00 C ATOM 229 SG CYS A 20 -1.004 -0.244 -10.863 1.00 0.00 S ATOM 0 H CYS A 20 -2.650 3.674 -10.767 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.082 2.446 -10.680 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.472 1.524 -10.149 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.593 1.253 -11.876 1.00 0.00 H new ATOM 234 N SER A 21 0.773 2.536 -12.989 1.00 0.00 N ATOM 235 CA SER A 21 1.319 2.558 -14.341 1.00 0.00 C ATOM 236 C SER A 21 1.266 1.169 -14.970 1.00 0.00 C ATOM 237 O SER A 21 0.904 0.193 -14.314 1.00 0.00 O ATOM 238 CB SER A 21 2.762 3.067 -14.323 1.00 0.00 C ATOM 239 OG SER A 21 3.657 2.050 -13.909 1.00 0.00 O ATOM 0 H SER A 21 1.476 2.500 -12.251 1.00 0.00 H new ATOM 0 HA SER A 21 0.710 3.234 -14.941 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.040 3.417 -15.317 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.841 3.921 -13.650 1.00 0.00 H new ATOM 0 HG SER A 21 4.572 2.400 -13.908 1.00 0.00 H new ATOM 245 N GLN A 22 1.630 1.090 -16.246 1.00 0.00 N ATOM 246 CA GLN A 22 1.624 -0.179 -16.965 1.00 0.00 C ATOM 247 C GLN A 22 2.702 -1.114 -16.428 1.00 0.00 C ATOM 248 O GLN A 22 2.731 -2.299 -16.760 1.00 0.00 O ATOM 249 CB GLN A 22 1.835 0.058 -18.461 1.00 0.00 C ATOM 250 CG GLN A 22 3.207 0.617 -18.801 1.00 0.00 C ATOM 251 CD GLN A 22 3.502 0.578 -20.287 1.00 0.00 C ATOM 252 OE1 GLN A 22 3.151 -0.381 -20.976 1.00 0.00 O ATOM 253 NE2 GLN A 22 4.150 1.622 -20.791 1.00 0.00 N ATOM 0 H GLN A 22 1.933 1.889 -16.803 1.00 0.00 H new ATOM 0 HA GLN A 22 0.653 -0.650 -16.813 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.693 -0.883 -18.993 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.071 0.747 -18.822 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.273 1.646 -18.448 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.969 0.048 -18.268 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.422 2.395 -20.184 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.376 1.651 -21.785 1.00 0.00 H new ATOM 262 N TYR A 23 3.587 -0.573 -15.598 1.00 0.00 N ATOM 263 CA TYR A 23 4.670 -1.359 -15.018 1.00 0.00 C ATOM 264 C TYR A 23 4.405 -1.645 -13.543 1.00 0.00 C ATOM 265 O TYR A 23 5.286 -2.112 -12.821 1.00 0.00 O ATOM 266 CB TYR A 23 6.002 -0.624 -15.175 1.00 0.00 C ATOM 267 CG TYR A 23 6.363 -0.324 -16.612 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.557 -1.350 -17.529 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.509 0.985 -17.054 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.887 -1.081 -18.843 1.00 0.00 C ATOM 271 CE2 TYR A 23 6.838 1.264 -18.366 1.00 0.00 C ATOM 272 CZ TYR A 23 7.026 0.228 -19.257 1.00 0.00 C ATOM 273 OH TYR A 23 7.354 0.501 -20.565 1.00 0.00 O ATOM 0 H TYR A 23 3.576 0.406 -15.312 1.00 0.00 H new ATOM 0 HA TYR A 23 4.722 -2.309 -15.550 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.959 0.312 -14.617 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.794 -1.225 -14.728 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.448 -2.376 -17.209 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.363 1.799 -16.359 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.035 -1.890 -19.542 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.947 2.288 -18.692 1.00 0.00 H new ATOM 0 HH TYR A 23 7.412 1.471 -20.692 1.00 0.00 H new ATOM 283 N GLY A 24 3.183 -1.362 -13.102 1.00 0.00 N ATOM 284 CA GLY A 24 2.822 -1.596 -11.716 1.00 0.00 C ATOM 285 C GLY A 24 3.455 -0.590 -10.774 1.00 0.00 C ATOM 286 O GLY A 24 3.490 -0.802 -9.562 1.00 0.00 O ATOM 0 H GLY A 24 2.437 -0.975 -13.680 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.738 -1.552 -11.614 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.129 -2.602 -11.429 1.00 0.00 H new ATOM 290 N TYR A 25 3.958 0.505 -11.333 1.00 0.00 N ATOM 291 CA TYR A 25 4.596 1.545 -10.535 1.00 0.00 C ATOM 292 C TYR A 25 3.719 2.792 -10.462 1.00 0.00 C ATOM 293 O TYR A 25 3.222 3.275 -11.480 1.00 0.00 O ATOM 294 CB TYR A 25 5.962 1.902 -11.124 1.00 0.00 C ATOM 295 CG TYR A 25 6.868 0.708 -11.322 1.00 0.00 C ATOM 296 CD1 TYR A 25 7.108 -0.185 -10.284 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.483 0.472 -12.545 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.935 -1.278 -10.460 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.311 -0.618 -12.729 1.00 0.00 C ATOM 300 CZ TYR A 25 8.534 -1.490 -11.684 1.00 0.00 C ATOM 301 OH TYR A 25 9.358 -2.577 -11.864 1.00 0.00 O ATOM 0 H TYR A 25 3.936 0.695 -12.335 1.00 0.00 H new ATOM 0 HA TYR A 25 4.732 1.160 -9.524 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.816 2.399 -12.083 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.456 2.617 -10.466 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.640 -0.022 -9.324 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.311 1.152 -13.366 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.111 -1.963 -9.643 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.781 -0.787 -13.686 1.00 0.00 H new ATOM 0 HH TYR A 25 9.698 -2.581 -12.783 1.00 0.00 H new ATOM 311 N CYS A 26 3.535 3.308 -9.252 1.00 0.00 N ATOM 312 CA CYS A 26 2.719 4.498 -9.043 1.00 0.00 C ATOM 313 C CYS A 26 3.398 5.732 -9.631 1.00 0.00 C ATOM 314 O CYS A 26 4.583 5.970 -9.402 1.00 0.00 O ATOM 315 CB CYS A 26 2.459 4.708 -7.550 1.00 0.00 C ATOM 316 SG CYS A 26 1.225 3.570 -6.843 1.00 0.00 S ATOM 0 H CYS A 26 3.940 2.920 -8.400 1.00 0.00 H new ATOM 0 HA CYS A 26 1.767 4.350 -9.553 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.398 4.591 -7.009 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.125 5.733 -7.391 1.00 0.00 H new ATOM 321 N GLY A 27 2.636 6.514 -10.390 1.00 0.00 N ATOM 322 CA GLY A 27 3.179 7.714 -10.999 1.00 0.00 C ATOM 323 C GLY A 27 2.115 8.757 -11.276 1.00 0.00 C ATOM 324 O GLY A 27 0.922 8.455 -11.261 1.00 0.00 O ATOM 0 H GLY A 27 1.652 6.338 -10.594 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.938 8.139 -10.342 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.677 7.451 -11.932 1.00 0.00 H new ATOM 328 N SER A 28 2.547 9.989 -11.527 1.00 0.00 N ATOM 329 CA SER A 28 1.622 11.081 -11.803 1.00 0.00 C ATOM 330 C SER A 28 1.603 11.415 -13.292 1.00 0.00 C ATOM 331 O SER A 28 2.582 11.191 -14.002 1.00 0.00 O ATOM 332 CB SER A 28 2.010 12.322 -10.996 1.00 0.00 C ATOM 333 OG SER A 28 3.406 12.359 -10.758 1.00 0.00 O ATOM 0 H SER A 28 3.531 10.255 -11.545 1.00 0.00 H new ATOM 0 HA SER A 28 0.623 10.761 -11.508 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.706 13.220 -11.534 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.476 12.324 -10.046 1.00 0.00 H new ATOM 0 HG SER A 28 3.629 13.162 -10.242 1.00 0.00 H new ATOM 339 N GLY A 29 0.479 11.952 -13.758 1.00 0.00 N ATOM 340 CA GLY A 29 0.352 12.307 -15.159 1.00 0.00 C ATOM 341 C GLY A 29 -0.713 11.495 -15.869 1.00 0.00 C ATOM 342 O GLY A 29 -1.188 10.509 -15.307 1.00 0.00 O ATOM 0 H GLY A 29 -0.345 12.147 -13.190 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.112 13.367 -15.242 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.310 12.158 -15.657 1.00 0.00 H new ATOM 346 N PRO A 30 -1.076 11.926 -17.106 1.00 0.00 N ATOM 347 CA PRO A 30 -2.089 11.224 -17.876 1.00 0.00 C ATOM 348 C PRO A 30 -1.533 9.922 -18.455 1.00 0.00 C ATOM 349 O PRO A 30 -2.267 9.021 -18.862 1.00 0.00 O ATOM 350 CB PRO A 30 -2.525 12.211 -18.946 1.00 0.00 C ATOM 351 CG PRO A 30 -1.420 13.252 -19.028 1.00 0.00 C ATOM 352 CD PRO A 30 -0.535 13.089 -17.803 1.00 0.00 C ATOM 0 HA PRO A 30 -2.939 10.915 -17.268 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.663 11.712 -19.905 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.478 12.672 -18.687 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.838 13.120 -19.940 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.843 14.256 -19.063 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.506 12.933 -18.085 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.564 13.978 -17.172 1.00 0.00 H new ATOM 360 N LYS A 31 -0.207 9.841 -18.483 1.00 0.00 N ATOM 361 CA LYS A 31 0.478 8.664 -19.005 1.00 0.00 C ATOM 362 C LYS A 31 0.456 7.527 -17.988 1.00 0.00 C ATOM 363 O LYS A 31 0.825 6.395 -18.301 1.00 0.00 O ATOM 364 CB LYS A 31 1.924 9.009 -19.369 1.00 0.00 C ATOM 365 CG LYS A 31 2.546 8.047 -20.366 1.00 0.00 C ATOM 366 CD LYS A 31 2.190 8.420 -21.796 1.00 0.00 C ATOM 367 CE LYS A 31 3.040 9.577 -22.298 1.00 0.00 C ATOM 368 NZ LYS A 31 2.206 10.746 -22.695 1.00 0.00 N ATOM 0 H LYS A 31 0.415 10.577 -18.150 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.047 8.337 -19.902 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.955 10.017 -19.782 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.526 9.018 -18.461 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.630 8.049 -20.247 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.204 7.033 -20.157 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.331 7.555 -22.445 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.136 8.691 -21.851 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.740 9.878 -21.519 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.634 9.248 -23.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.822 11.514 -23.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.555 10.466 -23.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.658 11.076 -21.875 1.00 0.00 H new ATOM 382 N TYR A 32 0.021 7.836 -16.772 1.00 0.00 N ATOM 383 CA TYR A 32 -0.048 6.840 -15.709 1.00 0.00 C ATOM 384 C TYR A 32 -1.480 6.678 -15.206 1.00 0.00 C ATOM 385 O TYR A 32 -1.886 5.592 -14.793 1.00 0.00 O ATOM 386 CB TYR A 32 0.870 7.235 -14.551 1.00 0.00 C ATOM 387 CG TYR A 32 2.341 7.102 -14.872 1.00 0.00 C ATOM 388 CD1 TYR A 32 2.822 6.003 -15.574 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.250 8.074 -14.473 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.166 5.877 -15.869 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.595 7.957 -14.765 1.00 0.00 C ATOM 392 CZ TYR A 32 5.048 6.857 -15.463 1.00 0.00 C ATOM 393 OH TYR A 32 6.388 6.736 -15.755 1.00 0.00 O ATOM 0 H TYR A 32 -0.289 8.768 -16.497 1.00 0.00 H new ATOM 0 HA TYR A 32 0.284 5.886 -16.118 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.660 8.266 -14.268 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.638 6.614 -13.686 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.134 5.235 -15.894 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.899 8.936 -13.925 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.524 5.016 -16.414 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.288 8.723 -14.449 1.00 0.00 H new ATOM 0 HH TYR A 32 6.872 7.511 -15.400 1.00 0.00 H new ATOM 403 N CYS A 33 -2.240 7.767 -15.244 1.00 0.00 N ATOM 404 CA CYS A 33 -3.626 7.749 -14.794 1.00 0.00 C ATOM 405 C CYS A 33 -4.560 7.327 -15.924 1.00 0.00 C ATOM 406 O CYS A 33 -5.616 6.743 -15.684 1.00 0.00 O ATOM 407 CB CYS A 33 -4.032 9.128 -14.270 1.00 0.00 C ATOM 408 SG CYS A 33 -3.487 9.466 -12.565 1.00 0.00 S ATOM 0 H CYS A 33 -1.919 8.674 -15.582 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.710 7.022 -13.987 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.620 9.891 -14.930 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.117 9.218 -14.318 1.00 0.00 H new ATOM 413 N ALA A 34 -4.162 7.627 -17.156 1.00 0.00 N ATOM 414 CA ALA A 34 -4.962 7.277 -18.323 1.00 0.00 C ATOM 415 C ALA A 34 -4.077 7.020 -19.538 1.00 0.00 C ATOM 416 O ALA A 34 -3.994 7.849 -20.445 1.00 0.00 O ATOM 417 CB ALA A 34 -5.967 8.379 -18.624 1.00 0.00 C ATOM 0 H ALA A 34 -3.291 8.111 -17.372 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.503 6.358 -18.099 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.558 8.104 -19.498 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.627 8.513 -17.767 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.437 9.310 -18.823 1.00 0.00 H new ATOM 423 N HIS A 35 -3.416 5.866 -19.550 1.00 0.00 N ATOM 424 CA HIS A 35 -2.536 5.500 -20.654 1.00 0.00 C ATOM 425 C HIS A 35 -1.507 6.596 -20.914 1.00 0.00 C ATOM 426 O HIS A 35 -1.495 7.208 -21.983 1.00 0.00 O ATOM 427 CB HIS A 35 -3.353 5.240 -21.920 1.00 0.00 C ATOM 428 CG HIS A 35 -4.149 3.972 -21.870 1.00 0.00 C ATOM 429 ND1 HIS A 35 -5.393 3.888 -21.282 1.00 0.00 N ATOM 430 CD2 HIS A 35 -3.871 2.734 -22.340 1.00 0.00 C ATOM 431 CE1 HIS A 35 -5.846 2.652 -21.391 1.00 0.00 C ATOM 432 NE2 HIS A 35 -4.942 1.931 -22.030 1.00 0.00 N ATOM 0 H HIS A 35 -3.473 5.169 -18.808 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.007 4.588 -20.378 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.030 6.078 -22.084 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.679 5.203 -22.776 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.974 2.433 -22.862 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.794 2.292 -21.021 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.025 0.940 -22.256 1.00 0.00 H new TER 441 HIS A 35