USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=7 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 Set 1.1: A 29 ASN : amide:sc= 0.951 K(o=2.1,f=-0.2) USER MOD Set 1.2: A 34 ASN : amide:sc= 1.11 K(o=2.1,f=-5.4!) USER MOD Single : A 1 GLY N :NH3+ 171:sc= -0.0642 (180deg=-0.0758) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 1.99 K(o=2,f=-3.5!) USER MOD Single : A 7 GLN : amide:sc= 1.17 K(o=1.2,f=-0.14) USER MOD Single : A 15 ASN : amide:sc= -0.0202 K(o=-0.02,f=-2!) USER MOD Single : A 16 SER OG : rot 88:sc= 1.16 USER MOD Single : A 20 GLN : amide:sc= 0.594 K(o=0.59,f=-6.5!) USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= 2.42 (180deg=1.23) USER MOD Single : A 35 SER OG : rot 74:sc= 1.13 USER MOD Single : A 43 HIS : no HE2:sc= 0.211 K(o=0.21,f=-2.9!) USER MOD Single : A 44 GLN : amide:sc= 0.975 K(o=0.97,f=-7.1!) USER MOD Single : A 45 HIS : no HE2:sc= 0.218 K(o=0.22,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.398 0.041 -2.921 1.00 0.00 N ATOM 2 CA GLY A 1 1.911 -0.095 -1.559 1.00 0.00 C ATOM 3 C GLY A 1 2.120 1.239 -0.832 1.00 0.00 C ATOM 4 O GLY A 1 2.503 1.241 0.334 1.00 0.00 O ATOM 0 H1 GLY A 1 1.427 -0.883 -3.397 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.416 0.383 -2.890 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.985 0.720 -3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.218 -0.707 -0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.859 -0.631 -1.591 1.00 0.00 H new ATOM 8 N SER A 2 1.864 2.364 -1.509 1.00 0.00 N ATOM 9 CA SER A 2 1.974 3.724 -0.972 1.00 0.00 C ATOM 10 C SER A 2 0.803 4.588 -1.471 1.00 0.00 C ATOM 11 O SER A 2 0.868 5.122 -2.579 1.00 0.00 O ATOM 12 CB SER A 2 3.327 4.332 -1.354 1.00 0.00 C ATOM 13 OG SER A 2 3.499 5.558 -0.672 1.00 0.00 O ATOM 0 H SER A 2 1.563 2.351 -2.483 1.00 0.00 H new ATOM 0 HA SER A 2 1.919 3.688 0.116 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.133 3.644 -1.098 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.375 4.492 -2.431 1.00 0.00 H new ATOM 0 HG SER A 2 4.365 5.948 -0.914 1.00 0.00 H new ATOM 19 N PRO A 3 -0.312 4.680 -0.716 1.00 0.00 N ATOM 20 CA PRO A 3 -1.487 5.435 -1.142 1.00 0.00 C ATOM 21 C PRO A 3 -1.247 6.954 -1.008 1.00 0.00 C ATOM 22 O PRO A 3 -0.763 7.401 0.032 1.00 0.00 O ATOM 23 CB PRO A 3 -2.616 4.951 -0.226 1.00 0.00 C ATOM 24 CG PRO A 3 -1.895 4.575 1.069 1.00 0.00 C ATOM 25 CD PRO A 3 -0.550 4.043 0.574 1.00 0.00 C ATOM 0 HA PRO A 3 -1.727 5.272 -2.193 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.359 5.731 -0.059 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.141 4.097 -0.654 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.771 5.436 1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.445 3.821 1.632 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.246 4.281 1.279 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.573 2.958 0.474 1.00 0.00 H new ATOM 33 N PRO A 4 -1.620 7.784 -2.003 1.00 0.00 N ATOM 34 CA PRO A 4 -1.486 9.237 -1.903 1.00 0.00 C ATOM 35 C PRO A 4 -2.459 9.833 -0.886 1.00 0.00 C ATOM 36 O PRO A 4 -2.038 10.631 -0.054 1.00 0.00 O ATOM 37 CB PRO A 4 -1.702 9.770 -3.323 1.00 0.00 C ATOM 38 CG PRO A 4 -2.588 8.709 -3.978 1.00 0.00 C ATOM 39 CD PRO A 4 -2.142 7.407 -3.309 1.00 0.00 C ATOM 0 HA PRO A 4 -0.503 9.526 -1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.186 10.746 -3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.758 9.887 -3.855 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.646 8.907 -3.805 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.442 8.676 -5.058 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.977 6.714 -3.210 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.379 6.904 -3.904 1.00 0.00 H new ATOM 47 N GLN A 5 -3.730 9.406 -0.893 1.00 0.00 N ATOM 48 CA GLN A 5 -4.793 9.767 0.062 1.00 0.00 C ATOM 49 C GLN A 5 -5.351 11.180 -0.188 1.00 0.00 C ATOM 50 O GLN A 5 -6.564 11.348 -0.247 1.00 0.00 O ATOM 51 CB GLN A 5 -4.316 9.648 1.524 1.00 0.00 C ATOM 52 CG GLN A 5 -3.612 8.324 1.907 1.00 0.00 C ATOM 53 CD GLN A 5 -2.467 8.601 2.872 1.00 0.00 C ATOM 54 OE1 GLN A 5 -2.531 8.354 4.071 1.00 0.00 O ATOM 55 NE2 GLN A 5 -1.418 9.221 2.376 1.00 0.00 N ATOM 0 H GLN A 5 -4.066 8.760 -1.608 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.597 9.050 -0.104 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.632 10.472 1.729 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.178 9.779 2.178 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.328 7.642 2.366 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.232 7.832 1.011 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.370 9.424 1.377 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.652 9.499 2.990 1.00 0.00 H new ATOM 64 N CYS A 6 -4.468 12.175 -0.352 1.00 0.00 N ATOM 65 CA CYS A 6 -4.794 13.575 -0.662 1.00 0.00 C ATOM 66 C CYS A 6 -3.959 14.067 -1.852 1.00 0.00 C ATOM 67 O CYS A 6 -4.495 14.514 -2.860 1.00 0.00 O ATOM 68 CB CYS A 6 -4.572 14.442 0.596 1.00 0.00 C ATOM 69 SG CYS A 6 -5.788 15.747 0.933 1.00 0.00 S ATOM 0 H CYS A 6 -3.463 12.020 -0.269 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.842 13.656 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.540 13.779 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.590 14.909 0.515 1.00 0.00 H new ATOM 74 N GLN A 7 -2.634 13.949 -1.723 1.00 0.00 N ATOM 75 CA GLN A 7 -1.579 14.269 -2.689 1.00 0.00 C ATOM 76 C GLN A 7 -0.463 13.212 -2.487 1.00 0.00 C ATOM 77 O GLN A 7 -0.542 12.470 -1.506 1.00 0.00 O ATOM 78 CB GLN A 7 -1.064 15.711 -2.464 1.00 0.00 C ATOM 79 CG GLN A 7 -2.139 16.747 -2.092 1.00 0.00 C ATOM 80 CD GLN A 7 -1.571 18.162 -2.079 1.00 0.00 C ATOM 81 OE1 GLN A 7 -1.647 18.890 -3.056 1.00 0.00 O ATOM 82 NE2 GLN A 7 -0.971 18.601 -0.989 1.00 0.00 N ATOM 0 H GLN A 7 -2.235 13.592 -0.855 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.944 14.234 -3.715 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.314 15.691 -1.673 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.561 16.045 -3.372 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.962 16.691 -2.805 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.550 16.510 -1.111 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.902 18.000 -0.167 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.576 19.541 -0.968 1.00 0.00 H new ATOM 91 N PRO A 8 0.573 13.077 -3.339 1.00 0.00 N ATOM 92 CA PRO A 8 1.567 12.002 -3.205 1.00 0.00 C ATOM 93 C PRO A 8 2.552 12.221 -2.033 1.00 0.00 C ATOM 94 O PRO A 8 3.740 12.462 -2.241 1.00 0.00 O ATOM 95 CB PRO A 8 2.231 11.908 -4.586 1.00 0.00 C ATOM 96 CG PRO A 8 2.155 13.342 -5.103 1.00 0.00 C ATOM 97 CD PRO A 8 0.812 13.833 -4.561 1.00 0.00 C ATOM 0 HA PRO A 8 1.107 11.052 -2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.261 11.559 -4.515 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.703 11.215 -5.241 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.984 13.948 -4.736 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.189 13.381 -6.192 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.841 14.904 -4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.014 13.667 -5.285 1.00 0.00 H new ATOM 105 N GLY A 9 2.053 12.101 -0.795 1.00 0.00 N ATOM 106 CA GLY A 9 2.824 12.232 0.447 1.00 0.00 C ATOM 107 C GLY A 9 2.038 12.759 1.653 1.00 0.00 C ATOM 108 O GLY A 9 2.568 13.590 2.379 1.00 0.00 O ATOM 0 H GLY A 9 1.067 11.903 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.239 11.257 0.702 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.667 12.899 0.264 1.00 0.00 H new ATOM 112 N GLU A 10 0.783 12.328 1.851 1.00 0.00 N ATOM 113 CA GLU A 10 -0.178 12.979 2.762 1.00 0.00 C ATOM 114 C GLU A 10 -0.774 12.014 3.803 1.00 0.00 C ATOM 115 O GLU A 10 -0.211 10.943 4.055 1.00 0.00 O ATOM 116 CB GLU A 10 -1.246 13.689 1.908 1.00 0.00 C ATOM 117 CG GLU A 10 -0.666 14.788 1.003 1.00 0.00 C ATOM 118 CD GLU A 10 -0.215 16.066 1.725 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.482 15.966 2.762 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.616 17.151 1.243 1.00 0.00 O ATOM 0 H GLU A 10 0.400 11.509 1.379 1.00 0.00 H new ATOM 0 HA GLU A 10 0.345 13.720 3.366 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.757 12.951 1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.996 14.128 2.566 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.186 14.377 0.462 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.417 15.057 0.260 1.00 0.00 H new ATOM 127 N PHE A 11 -1.886 12.381 4.458 1.00 0.00 N ATOM 128 CA PHE A 11 -2.607 11.593 5.476 1.00 0.00 C ATOM 129 C PHE A 11 -4.129 11.300 5.232 1.00 0.00 C ATOM 130 O PHE A 11 -5.051 12.109 5.050 1.00 0.00 O ATOM 131 CB PHE A 11 -2.320 12.270 6.824 1.00 0.00 C ATOM 132 CG PHE A 11 -3.061 11.798 8.062 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.430 10.452 8.252 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.372 12.741 9.059 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.185 10.078 9.377 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.124 12.363 10.178 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.552 11.040 10.327 1.00 0.00 C ATOM 0 H PHE A 11 -2.332 13.282 4.285 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.226 10.573 5.434 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.253 12.168 7.022 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.522 13.335 6.706 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.132 9.705 7.531 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.029 13.760 8.961 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.482 9.048 9.509 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.375 13.097 10.930 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.164 10.761 11.172 1.00 0.00 H new ATOM 147 N ALA A 12 -4.454 9.991 5.275 1.00 0.00 N ATOM 148 CA ALA A 12 -5.815 9.434 5.403 1.00 0.00 C ATOM 149 C ALA A 12 -6.238 9.167 6.860 1.00 0.00 C ATOM 150 O ALA A 12 -5.749 8.238 7.501 1.00 0.00 O ATOM 151 CB ALA A 12 -5.950 8.133 4.603 1.00 0.00 C ATOM 0 H ALA A 12 -3.743 9.262 5.219 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.479 10.200 5.002 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.961 7.742 4.713 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.750 8.331 3.550 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.235 7.400 4.977 1.00 0.00 H new ATOM 157 N CYS A 13 -7.202 9.948 7.352 1.00 0.00 N ATOM 158 CA CYS A 13 -7.865 9.785 8.633 1.00 0.00 C ATOM 159 C CYS A 13 -8.977 8.748 8.545 1.00 0.00 C ATOM 160 O CYS A 13 -9.933 8.905 7.780 1.00 0.00 O ATOM 161 CB CYS A 13 -8.510 11.114 8.948 1.00 0.00 C ATOM 162 SG CYS A 13 -9.589 11.155 10.368 1.00 0.00 S ATOM 0 H CYS A 13 -7.555 10.753 6.834 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.145 9.465 9.386 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.720 11.850 9.098 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.081 11.432 8.076 1.00 0.00 H new ATOM 167 N ALA A 14 -8.939 7.723 9.408 1.00 0.00 N ATOM 168 CA ALA A 14 -10.004 6.719 9.507 1.00 0.00 C ATOM 169 C ALA A 14 -11.412 7.264 9.862 1.00 0.00 C ATOM 170 O ALA A 14 -12.383 6.535 9.670 1.00 0.00 O ATOM 171 CB ALA A 14 -9.564 5.614 10.473 1.00 0.00 C ATOM 0 H ALA A 14 -8.168 7.568 10.057 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.138 6.320 8.502 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.351 4.864 10.551 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.653 5.146 10.100 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.374 6.045 11.456 1.00 0.00 H new ATOM 177 N ASN A 15 -11.578 8.539 10.274 1.00 0.00 N ATOM 178 CA ASN A 15 -12.910 9.173 10.288 1.00 0.00 C ATOM 179 C ASN A 15 -13.471 9.351 8.860 1.00 0.00 C ATOM 180 O ASN A 15 -14.684 9.250 8.683 1.00 0.00 O ATOM 181 CB ASN A 15 -12.903 10.498 11.083 1.00 0.00 C ATOM 182 CG ASN A 15 -14.256 11.187 11.079 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.484 12.138 10.348 1.00 0.00 O ATOM 184 ND2 ASN A 15 -15.191 10.726 11.884 1.00 0.00 N ATOM 0 H ASN A 15 -10.819 9.140 10.596 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.587 8.497 10.810 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.604 10.299 12.112 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.156 11.169 10.658 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -16.112 11.164 11.899 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.994 9.931 12.492 1.00 0.00 H new ATOM 191 N SER A 16 -12.588 9.532 7.860 1.00 0.00 N ATOM 192 CA SER A 16 -12.738 9.504 6.382 1.00 0.00 C ATOM 193 C SER A 16 -12.154 10.777 5.750 1.00 0.00 C ATOM 194 O SER A 16 -12.855 11.483 5.021 1.00 0.00 O ATOM 195 CB SER A 16 -14.167 9.251 5.855 1.00 0.00 C ATOM 196 OG SER A 16 -14.718 8.078 6.404 1.00 0.00 O ATOM 0 H SER A 16 -11.616 9.729 8.098 1.00 0.00 H new ATOM 0 HA SER A 16 -12.168 8.628 6.072 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.802 10.102 6.100 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.146 9.171 4.768 1.00 0.00 H new ATOM 0 HG SER A 16 -15.165 8.291 7.250 1.00 0.00 H new ATOM 202 N ARG A 17 -10.895 11.122 6.086 1.00 0.00 N ATOM 203 CA ARG A 17 -10.358 12.468 5.769 1.00 0.00 C ATOM 204 C ARG A 17 -9.023 12.466 5.031 1.00 0.00 C ATOM 205 O ARG A 17 -8.050 11.817 5.386 1.00 0.00 O ATOM 206 CB ARG A 17 -10.311 13.425 6.986 1.00 0.00 C ATOM 207 CG ARG A 17 -11.400 13.282 8.072 1.00 0.00 C ATOM 208 CD ARG A 17 -12.809 13.693 7.634 1.00 0.00 C ATOM 209 NE ARG A 17 -12.891 15.126 7.298 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.649 15.682 6.361 1.00 0.00 C ATOM 211 NH1 ARG A 17 -14.397 14.966 5.552 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.663 16.987 6.221 1.00 0.00 N ATOM 0 H ARG A 17 -10.240 10.505 6.567 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.095 12.862 5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.342 13.302 7.469 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.351 14.446 6.608 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.427 12.244 8.403 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.114 13.884 8.934 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.106 13.101 6.768 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.516 13.467 8.432 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.303 15.757 7.843 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.407 13.949 5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.967 15.427 4.843 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.092 17.572 6.832 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.245 17.417 5.502 1.00 0.00 H new ATOM 226 N CYS A 18 -8.908 13.290 3.980 1.00 0.00 N ATOM 227 CA CYS A 18 -7.589 13.635 3.446 1.00 0.00 C ATOM 228 C CYS A 18 -7.123 14.983 3.989 1.00 0.00 C ATOM 229 O CYS A 18 -7.766 16.014 3.801 1.00 0.00 O ATOM 230 CB CYS A 18 -7.467 13.435 1.932 1.00 0.00 C ATOM 231 SG CYS A 18 -7.611 14.833 0.792 1.00 0.00 S ATOM 0 H CYS A 18 -9.695 13.720 3.494 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.866 12.910 3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.497 12.972 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.227 12.709 1.644 1.00 0.00 H new ATOM 236 N ILE A 19 -6.008 14.927 4.717 1.00 0.00 N ATOM 237 CA ILE A 19 -5.258 16.069 5.239 1.00 0.00 C ATOM 238 C ILE A 19 -3.788 15.761 4.987 1.00 0.00 C ATOM 239 O ILE A 19 -3.554 14.599 4.664 1.00 0.00 O ATOM 240 CB ILE A 19 -5.523 16.268 6.751 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.358 14.968 7.577 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.883 16.944 6.981 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.572 14.053 7.748 1.00 0.00 C ATOM 0 H ILE A 19 -5.581 14.036 4.972 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.562 16.993 4.748 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.750 16.939 7.125 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.563 14.381 7.117 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.012 15.249 8.572 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.048 17.074 8.050 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.893 17.918 6.491 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.674 16.321 6.565 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.294 13.188 8.350 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.372 14.600 8.247 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.916 13.719 6.769 1.00 0.00 H new ATOM 255 N GLN A 20 -2.935 16.762 5.193 1.00 0.00 N ATOM 256 CA GLN A 20 -1.535 16.762 4.832 1.00 0.00 C ATOM 257 C GLN A 20 -0.625 16.313 5.974 1.00 0.00 C ATOM 258 O GLN A 20 -0.915 16.665 7.120 1.00 0.00 O ATOM 259 CB GLN A 20 -1.138 18.177 4.351 1.00 0.00 C ATOM 260 CG GLN A 20 -1.453 19.298 5.365 1.00 0.00 C ATOM 261 CD GLN A 20 -0.821 20.656 5.068 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.664 21.479 5.966 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.455 20.951 3.834 1.00 0.00 N ATOM 0 H GLN A 20 -3.224 17.633 5.638 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.400 16.036 4.030 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.070 18.189 4.133 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.657 18.391 3.417 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.535 19.424 5.415 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.124 18.973 6.352 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.585 20.269 3.087 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.043 21.861 3.628 1.00 0.00 H new ATOM 272 N GLU A 21 0.469 15.647 5.591 1.00 0.00 N ATOM 273 CA GLU A 21 1.380 14.871 6.441 1.00 0.00 C ATOM 274 C GLU A 21 2.050 15.699 7.543 1.00 0.00 C ATOM 275 O GLU A 21 2.422 15.167 8.579 1.00 0.00 O ATOM 276 CB GLU A 21 2.399 14.170 5.520 1.00 0.00 C ATOM 277 CG GLU A 21 3.565 13.468 6.232 1.00 0.00 C ATOM 278 CD GLU A 21 4.124 12.288 5.420 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.459 11.218 5.425 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.219 12.437 4.839 1.00 0.00 O ATOM 0 H GLU A 21 0.762 15.634 4.614 1.00 0.00 H new ATOM 0 HA GLU A 21 0.803 14.129 6.993 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.869 13.433 4.916 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.809 14.910 4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.362 14.189 6.415 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.230 13.109 7.205 1.00 0.00 H new ATOM 287 N ARG A 22 2.028 17.034 7.443 1.00 0.00 N ATOM 288 CA ARG A 22 2.285 17.934 8.582 1.00 0.00 C ATOM 289 C ARG A 22 1.521 17.523 9.862 1.00 0.00 C ATOM 290 O ARG A 22 1.989 17.831 10.953 1.00 0.00 O ATOM 291 CB ARG A 22 2.004 19.377 8.127 1.00 0.00 C ATOM 292 CG ARG A 22 1.782 20.372 9.278 1.00 0.00 C ATOM 293 CD ARG A 22 1.465 21.761 8.718 1.00 0.00 C ATOM 294 NE ARG A 22 0.564 22.495 9.624 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.623 23.027 9.349 1.00 0.00 C ATOM 296 NH1 ARG A 22 -1.160 23.026 8.147 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.319 23.578 10.316 1.00 0.00 N ATOM 0 H ARG A 22 1.832 17.524 6.570 1.00 0.00 H new ATOM 0 HA ARG A 22 3.331 17.859 8.878 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.840 19.723 7.519 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.122 19.378 7.486 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.963 20.031 9.911 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.672 20.419 9.906 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.389 22.323 8.582 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.002 21.666 7.736 1.00 0.00 H new ATOM 0 HE ARG A 22 0.892 22.609 10.583 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.661 22.601 7.366 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.075 23.450 7.997 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.948 23.595 11.266 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.231 23.989 10.117 1.00 0.00 H new ATOM 311 N TRP A 23 0.363 16.859 9.729 1.00 0.00 N ATOM 312 CA TRP A 23 -0.562 16.544 10.821 1.00 0.00 C ATOM 313 C TRP A 23 -0.322 15.081 11.325 1.00 0.00 C ATOM 314 O TRP A 23 -0.752 14.589 12.378 1.00 0.00 O ATOM 315 CB TRP A 23 -1.997 16.828 10.297 1.00 0.00 C ATOM 316 CG TRP A 23 -2.395 18.162 9.665 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.588 19.048 9.037 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.737 18.748 9.506 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.293 20.131 8.565 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.629 20.006 8.837 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.050 18.344 9.823 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.731 20.825 8.547 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.168 19.162 9.569 1.00 0.00 C ATOM 324 CH2 TRP A 23 -6.014 20.404 8.933 1.00 0.00 C ATOM 0 H TRP A 23 0.036 16.516 8.826 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.401 17.165 11.702 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.217 16.056 9.559 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.672 16.668 11.137 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.522 18.921 8.921 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.875 20.923 8.077 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.204 17.375 10.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.594 21.766 8.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.152 18.831 9.866 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.874 21.029 8.742 1.00 0.00 H new ATOM 335 N LYS A 24 0.505 14.294 10.599 1.00 0.00 N ATOM 336 CA LYS A 24 1.033 13.024 11.107 1.00 0.00 C ATOM 337 C LYS A 24 2.133 13.343 12.117 1.00 0.00 C ATOM 338 O LYS A 24 3.001 14.165 11.830 1.00 0.00 O ATOM 339 CB LYS A 24 1.638 12.215 9.954 1.00 0.00 C ATOM 340 CG LYS A 24 0.614 11.857 8.872 1.00 0.00 C ATOM 341 CD LYS A 24 1.306 11.252 7.639 1.00 0.00 C ATOM 342 CE LYS A 24 0.814 9.889 7.163 1.00 0.00 C ATOM 343 NZ LYS A 24 1.384 9.623 5.823 1.00 0.00 N ATOM 0 H LYS A 24 0.817 14.525 9.656 1.00 0.00 H new ATOM 0 HA LYS A 24 0.234 12.445 11.570 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.450 12.786 9.503 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.075 11.298 10.351 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.110 11.147 9.272 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.059 12.749 8.581 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.202 11.956 6.813 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.371 11.170 7.855 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.117 9.111 7.864 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.275 9.873 7.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.336 8.604 5.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.841 10.144 5.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.376 9.934 5.800 1.00 0.00 H new ATOM 357 N CYS A 25 2.141 12.642 13.253 1.00 0.00 N ATOM 358 CA CYS A 25 3.141 12.817 14.318 1.00 0.00 C ATOM 359 C CYS A 25 3.121 14.208 14.986 1.00 0.00 C ATOM 360 O CYS A 25 4.099 14.585 15.635 1.00 0.00 O ATOM 361 CB CYS A 25 4.578 12.579 13.788 1.00 0.00 C ATOM 362 SG CYS A 25 4.927 11.199 12.676 1.00 0.00 S ATOM 0 H CYS A 25 1.446 11.927 13.465 1.00 0.00 H new ATOM 0 HA CYS A 25 2.864 12.074 15.066 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.888 13.491 13.277 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.227 12.465 14.657 1.00 0.00 H new ATOM 367 N ASP A 26 2.078 15.010 14.769 1.00 0.00 N ATOM 368 CA ASP A 26 1.994 16.393 15.228 1.00 0.00 C ATOM 369 C ASP A 26 1.656 16.447 16.726 1.00 0.00 C ATOM 370 O ASP A 26 2.187 17.282 17.459 1.00 0.00 O ATOM 371 CB ASP A 26 0.994 17.138 14.321 1.00 0.00 C ATOM 372 CG ASP A 26 -0.169 17.809 15.046 1.00 0.00 C ATOM 373 OD1 ASP A 26 0.058 18.952 15.501 1.00 0.00 O ATOM 374 OD2 ASP A 26 -1.266 17.214 15.155 1.00 0.00 O ATOM 0 H ASP A 26 1.250 14.707 14.257 1.00 0.00 H new ATOM 0 HA ASP A 26 2.954 16.901 15.142 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.536 17.897 13.757 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.590 16.431 13.596 1.00 0.00 H new ATOM 379 N GLY A 27 0.832 15.501 17.185 1.00 0.00 N ATOM 380 CA GLY A 27 0.379 15.381 18.563 1.00 0.00 C ATOM 381 C GLY A 27 -1.076 15.786 18.792 1.00 0.00 C ATOM 382 O GLY A 27 -1.535 15.614 19.922 1.00 0.00 O ATOM 0 H GLY A 27 0.451 14.773 16.580 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.510 14.348 18.886 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.018 15.997 19.196 1.00 0.00 H new ATOM 386 N ASP A 28 -1.811 16.273 17.780 1.00 0.00 N ATOM 387 CA ASP A 28 -3.253 16.479 17.875 1.00 0.00 C ATOM 388 C ASP A 28 -4.049 15.424 17.096 1.00 0.00 C ATOM 389 O ASP A 28 -3.731 14.928 16.005 1.00 0.00 O ATOM 390 CB ASP A 28 -3.638 17.916 17.474 1.00 0.00 C ATOM 391 CG ASP A 28 -5.058 18.307 17.911 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.628 17.596 18.775 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.560 19.331 17.395 1.00 0.00 O ATOM 0 H ASP A 28 -1.417 16.533 16.876 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.528 16.349 18.922 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.925 18.613 17.914 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.557 18.018 16.392 1.00 0.00 H new ATOM 398 N ASN A 29 -5.216 15.078 17.663 1.00 0.00 N ATOM 399 CA ASN A 29 -6.235 14.278 16.991 1.00 0.00 C ATOM 400 C ASN A 29 -6.902 15.124 15.897 1.00 0.00 C ATOM 401 O ASN A 29 -8.112 15.360 15.883 1.00 0.00 O ATOM 402 CB ASN A 29 -7.261 13.678 17.972 1.00 0.00 C ATOM 403 CG ASN A 29 -6.830 13.593 19.432 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.413 14.211 20.309 1.00 0.00 O ATOM 405 ND2 ASN A 29 -5.816 12.816 19.749 1.00 0.00 N ATOM 0 H ASN A 29 -5.475 15.352 18.611 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.749 13.420 16.526 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.173 14.272 17.919 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.514 12.674 17.631 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.522 12.733 20.722 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.324 12.297 19.022 1.00 0.00 H new ATOM 412 N ASP A 30 -6.096 15.561 14.939 1.00 0.00 N ATOM 413 CA ASP A 30 -6.474 16.381 13.807 1.00 0.00 C ATOM 414 C ASP A 30 -7.553 15.664 12.968 1.00 0.00 C ATOM 415 O ASP A 30 -8.425 16.281 12.354 1.00 0.00 O ATOM 416 CB ASP A 30 -5.154 16.678 13.081 1.00 0.00 C ATOM 417 CG ASP A 30 -4.653 15.510 12.229 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.331 15.254 11.205 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.606 14.895 12.533 1.00 0.00 O ATOM 0 H ASP A 30 -5.101 15.336 14.936 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.950 17.325 14.072 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.287 17.552 12.444 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.392 16.934 13.818 1.00 0.00 H new ATOM 424 N CYS A 31 -7.536 14.332 13.074 1.00 0.00 N ATOM 425 CA CYS A 31 -8.466 13.363 12.540 1.00 0.00 C ATOM 426 C CYS A 31 -9.792 13.198 13.305 1.00 0.00 C ATOM 427 O CYS A 31 -10.729 12.618 12.761 1.00 0.00 O ATOM 428 CB CYS A 31 -7.659 12.063 12.476 1.00 0.00 C ATOM 429 SG CYS A 31 -8.473 10.556 11.930 1.00 0.00 S ATOM 0 H CYS A 31 -6.788 13.870 13.592 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.830 13.699 11.569 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.809 12.236 11.815 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.256 11.877 13.472 1.00 0.00 H new ATOM 434 N LEU A 32 -9.910 13.659 14.556 1.00 0.00 N ATOM 435 CA LEU A 32 -11.046 13.443 15.475 1.00 0.00 C ATOM 436 C LEU A 32 -11.278 11.972 15.896 1.00 0.00 C ATOM 437 O LEU A 32 -11.639 11.715 17.039 1.00 0.00 O ATOM 438 CB LEU A 32 -12.305 14.180 14.943 1.00 0.00 C ATOM 439 CG LEU A 32 -13.447 13.331 14.333 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.468 12.882 15.385 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.206 14.151 13.284 1.00 0.00 C ATOM 0 H LEU A 32 -9.177 14.225 14.983 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.782 13.897 16.430 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.724 14.759 15.766 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.978 14.892 14.185 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.976 12.452 13.893 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.248 12.290 14.906 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.968 12.278 16.143 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.915 13.758 15.855 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.008 13.546 12.860 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.630 15.039 13.753 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.521 14.452 12.492 1.00 0.00 H new ATOM 453 N ASP A 33 -11.011 11.011 15.006 1.00 0.00 N ATOM 454 CA ASP A 33 -10.939 9.565 15.260 1.00 0.00 C ATOM 455 C ASP A 33 -9.653 9.201 16.017 1.00 0.00 C ATOM 456 O ASP A 33 -9.592 8.166 16.675 1.00 0.00 O ATOM 457 CB ASP A 33 -11.043 8.844 13.897 1.00 0.00 C ATOM 458 CG ASP A 33 -10.159 7.604 13.716 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.957 7.795 13.393 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.712 6.490 13.803 1.00 0.00 O ATOM 0 H ASP A 33 -10.828 11.234 14.028 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.761 9.246 15.901 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -12.081 8.549 13.744 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.795 9.559 13.112 1.00 0.00 H new ATOM 465 N ASN A 34 -8.663 10.097 15.943 1.00 0.00 N ATOM 466 CA ASN A 34 -7.279 9.930 16.347 1.00 0.00 C ATOM 467 C ASN A 34 -6.590 8.781 15.597 1.00 0.00 C ATOM 468 O ASN A 34 -6.479 7.671 16.120 1.00 0.00 O ATOM 469 CB ASN A 34 -7.187 9.789 17.877 1.00 0.00 C ATOM 470 CG ASN A 34 -5.741 9.866 18.315 1.00 0.00 C ATOM 471 OD1 ASN A 34 -5.069 10.839 18.020 1.00 0.00 O ATOM 472 ND2 ASN A 34 -5.227 8.875 19.012 1.00 0.00 N ATOM 0 H ASN A 34 -8.832 11.030 15.567 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.728 10.827 16.066 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.765 10.578 18.359 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.621 8.839 18.190 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.253 8.915 19.313 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.802 8.067 19.251 1.00 0.00 H new ATOM 479 N SER A 35 -6.096 9.063 14.384 1.00 0.00 N ATOM 480 CA SER A 35 -5.416 8.069 13.562 1.00 0.00 C ATOM 481 C SER A 35 -3.919 8.311 13.605 1.00 0.00 C ATOM 482 O SER A 35 -3.200 7.502 14.163 1.00 0.00 O ATOM 483 CB SER A 35 -5.962 8.072 12.129 1.00 0.00 C ATOM 484 OG SER A 35 -7.131 7.295 11.943 1.00 0.00 O ATOM 0 H SER A 35 -6.159 9.985 13.952 1.00 0.00 H new ATOM 0 HA SER A 35 -5.610 7.075 13.966 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.175 9.100 11.837 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.186 7.704 11.458 1.00 0.00 H new ATOM 0 HG SER A 35 -7.899 7.760 12.336 1.00 0.00 H new ATOM 490 N ASP A 36 -3.487 9.475 13.135 1.00 0.00 N ATOM 491 CA ASP A 36 -2.199 10.106 13.337 1.00 0.00 C ATOM 492 C ASP A 36 -1.628 9.732 14.702 1.00 0.00 C ATOM 493 O ASP A 36 -0.680 8.963 14.933 1.00 0.00 O ATOM 494 CB ASP A 36 -2.367 11.652 13.140 1.00 0.00 C ATOM 495 CG ASP A 36 -3.712 12.323 13.623 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.778 11.644 13.592 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.748 13.500 14.040 1.00 0.00 O ATOM 0 H ASP A 36 -4.091 10.051 12.548 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.475 9.750 12.604 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.544 12.145 13.658 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.250 11.867 12.078 1.00 0.00 H new ATOM 502 N GLU A 37 -2.309 10.243 15.717 1.00 0.00 N ATOM 503 CA GLU A 37 -1.819 10.166 17.074 1.00 0.00 C ATOM 504 C GLU A 37 -2.334 8.926 17.802 1.00 0.00 C ATOM 505 O GLU A 37 -2.377 8.885 19.032 1.00 0.00 O ATOM 506 CB GLU A 37 -1.906 11.521 17.788 1.00 0.00 C ATOM 507 CG GLU A 37 -1.816 12.692 16.801 1.00 0.00 C ATOM 508 CD GLU A 37 -0.439 12.885 16.137 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.541 12.204 16.539 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.307 13.774 15.262 1.00 0.00 O ATOM 0 H GLU A 37 -3.207 10.717 15.619 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.744 9.983 17.070 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.844 11.582 18.339 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.101 11.599 18.519 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.561 12.546 16.019 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.081 13.610 17.326 1.00 0.00 H new ATOM 517 N ALA A 38 -2.667 7.868 17.049 1.00 0.00 N ATOM 518 CA ALA A 38 -2.582 6.497 17.520 1.00 0.00 C ATOM 519 C ALA A 38 -1.403 5.832 16.778 1.00 0.00 C ATOM 520 O ALA A 38 -1.475 5.869 15.550 1.00 0.00 O ATOM 521 CB ALA A 38 -3.905 5.822 17.149 1.00 0.00 C ATOM 0 H ALA A 38 -3.004 7.951 16.090 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.419 6.423 18.595 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.891 4.785 17.483 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.729 6.347 17.631 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.039 5.853 16.068 1.00 0.00 H new ATOM 527 N PRO A 39 -0.419 5.207 17.464 1.00 0.00 N ATOM 528 CA PRO A 39 0.844 4.700 16.898 1.00 0.00 C ATOM 529 C PRO A 39 0.688 3.503 15.936 1.00 0.00 C ATOM 530 O PRO A 39 1.644 2.784 15.659 1.00 0.00 O ATOM 531 CB PRO A 39 1.726 4.374 18.112 1.00 0.00 C ATOM 532 CG PRO A 39 0.715 4.011 19.192 1.00 0.00 C ATOM 533 CD PRO A 39 -0.441 4.965 18.903 1.00 0.00 C ATOM 0 HA PRO A 39 1.293 5.454 16.252 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.407 3.548 17.905 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.339 5.227 18.405 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.406 2.968 19.123 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.121 4.158 20.193 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.392 4.529 19.210 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.324 5.897 19.456 1.00 0.00 H new ATOM 541 N ALA A 40 -0.518 3.311 15.398 1.00 0.00 N ATOM 542 CA ALA A 40 -0.744 2.631 14.127 1.00 0.00 C ATOM 543 C ALA A 40 -0.279 3.514 12.954 1.00 0.00 C ATOM 544 O ALA A 40 0.033 2.998 11.882 1.00 0.00 O ATOM 545 CB ALA A 40 -2.238 2.308 14.008 1.00 0.00 C ATOM 0 H ALA A 40 -1.378 3.630 15.843 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.167 1.707 14.092 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.426 1.799 13.063 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.538 1.663 14.834 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.814 3.233 14.043 1.00 0.00 H new ATOM 551 N LEU A 41 -0.188 4.834 13.185 1.00 0.00 N ATOM 552 CA LEU A 41 0.349 5.824 12.265 1.00 0.00 C ATOM 553 C LEU A 41 1.604 6.416 12.879 1.00 0.00 C ATOM 554 O LEU A 41 2.691 5.989 12.493 1.00 0.00 O ATOM 555 CB LEU A 41 -0.712 6.875 11.903 1.00 0.00 C ATOM 556 CG LEU A 41 -0.320 7.650 10.630 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.541 8.282 9.963 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.729 8.736 10.868 1.00 0.00 C ATOM 0 H LEU A 41 -0.504 5.249 14.062 1.00 0.00 H new ATOM 0 HA LEU A 41 0.624 5.359 11.318 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.675 6.386 11.752 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.835 7.572 12.732 1.00 0.00 H new ATOM 0 HG LEU A 41 0.122 6.901 9.973 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.229 8.821 9.068 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.250 7.501 9.687 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.016 8.975 10.657 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.954 9.237 9.927 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.344 9.463 11.584 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.638 8.283 11.264 1.00 0.00 H new ATOM 570 N CYS A 42 1.484 7.364 13.825 1.00 0.00 N ATOM 571 CA CYS A 42 2.680 7.912 14.469 1.00 0.00 C ATOM 572 C CYS A 42 2.604 8.110 15.993 1.00 0.00 C ATOM 573 O CYS A 42 3.416 7.517 16.700 1.00 0.00 O ATOM 574 CB CYS A 42 3.059 9.202 13.755 1.00 0.00 C ATOM 575 SG CYS A 42 4.805 9.600 13.899 1.00 0.00 S ATOM 0 H CYS A 42 0.599 7.754 14.150 1.00 0.00 H new ATOM 0 HA CYS A 42 3.457 7.154 14.366 1.00 0.00 H new ATOM 0 HB2 CYS A 42 2.798 9.117 12.700 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.470 10.023 14.164 1.00 0.00 H new ATOM 580 N HIS A 43 1.672 8.934 16.499 1.00 0.00 N ATOM 581 CA HIS A 43 1.653 9.462 17.874 1.00 0.00 C ATOM 582 C HIS A 43 2.926 10.244 18.239 1.00 0.00 C ATOM 583 O HIS A 43 3.848 9.726 18.878 1.00 0.00 O ATOM 584 CB HIS A 43 1.242 8.349 18.860 1.00 0.00 C ATOM 585 CG HIS A 43 1.189 8.766 20.312 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.278 9.169 21.048 1.00 0.00 N ATOM 587 CD2 HIS A 43 0.110 8.745 21.154 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.868 9.400 22.305 1.00 0.00 C ATOM 589 NE2 HIS A 43 0.555 9.150 22.418 1.00 0.00 N ATOM 0 H HIS A 43 0.883 9.263 15.943 1.00 0.00 H new ATOM 0 HA HIS A 43 0.882 10.229 17.950 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.261 7.972 18.570 1.00 0.00 H new ATOM 0 HB3 HIS A 43 1.943 7.520 18.761 1.00 0.00 H new ATOM 0 HD1 HIS A 43 3.231 9.274 20.700 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -0.900 8.467 20.891 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.504 9.738 23.110 1.00 0.00 H new ATOM 597 N GLN A 44 2.907 11.546 17.909 1.00 0.00 N ATOM 598 CA GLN A 44 3.986 12.505 18.187 1.00 0.00 C ATOM 599 C GLN A 44 5.318 12.117 17.500 1.00 0.00 C ATOM 600 O GLN A 44 5.404 11.138 16.759 1.00 0.00 O ATOM 601 CB GLN A 44 4.101 12.721 19.721 1.00 0.00 C ATOM 602 CG GLN A 44 3.717 14.139 20.181 1.00 0.00 C ATOM 603 CD GLN A 44 4.856 15.158 20.118 1.00 0.00 C ATOM 604 OE1 GLN A 44 5.854 14.994 19.434 1.00 0.00 O ATOM 605 NE2 GLN A 44 4.762 16.241 20.864 1.00 0.00 N ATOM 0 H GLN A 44 2.116 11.972 17.427 1.00 0.00 H new ATOM 0 HA GLN A 44 3.734 13.467 17.740 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.461 11.999 20.229 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.125 12.514 20.032 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.893 14.496 19.564 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.349 14.087 21.206 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.935 16.393 21.441 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.517 16.927 20.864 1.00 0.00 H new ATOM 614 N HIS A 45 6.384 12.894 17.715 1.00 0.00 N ATOM 615 CA HIS A 45 7.729 12.592 17.231 1.00 0.00 C ATOM 616 C HIS A 45 8.202 11.239 17.802 1.00 0.00 C ATOM 617 O HIS A 45 9.060 11.150 18.685 1.00 0.00 O ATOM 618 CB HIS A 45 8.652 13.781 17.555 1.00 0.00 C ATOM 619 CG HIS A 45 10.060 13.633 17.029 1.00 0.00 C ATOM 620 ND1 HIS A 45 10.989 12.733 17.494 1.00 0.00 N ATOM 621 CD2 HIS A 45 10.652 14.361 16.032 1.00 0.00 C ATOM 622 CE1 HIS A 45 12.120 12.909 16.792 1.00 0.00 C ATOM 623 NE2 HIS A 45 11.962 13.890 15.889 1.00 0.00 N ATOM 0 H HIS A 45 6.332 13.767 18.241 1.00 0.00 H new ATOM 0 HA HIS A 45 7.746 12.471 16.148 1.00 0.00 H new ATOM 0 HB2 HIS A 45 8.215 14.689 17.140 1.00 0.00 H new ATOM 0 HB3 HIS A 45 8.692 13.911 18.636 1.00 0.00 H new ATOM 0 HD1 HIS A 45 10.845 12.052 18.240 1.00 0.00 H new ATOM 0 HD2 HIS A 45 10.192 15.154 15.460 1.00 0.00 H new ATOM 0 HE1 HIS A 45 13.028 12.342 16.934 1.00 0.00 H new TER 631 HIS A 45 HETATM 632 CA CA A 46 -2.039 15.119 14.320 1.00 0.00 CA