USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 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= 0.943 K(o=2.1,f=1.5) USER MOD Set 1.2: A 34 ASN : amide:sc= 1.11 K(o=2.1,f=1.5) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.125 (180deg=-0.125) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.148 K(o=-0.15,f=-2.1!) USER MOD Single : A 7 GLN : amide:sc= 1.18 K(o=1.2,f=-0.12) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 16 SER OG : rot 82:sc= 1.16 USER MOD Single : A 20 GLN : amide:sc= 0.551 K(o=0.55,f=-6.2!) USER MOD Single : A 24 LYS NZ :NH3+ 169:sc= 1.97 (180deg=1.77) USER MOD Single : A 35 SER OG : rot 54:sc= 1.46 USER MOD Single : A 43 HIS : no HE2:sc= 1.15 K(o=1.2,f=-4!) USER MOD Single : A 44 GLN : amide:sc= 0.985 K(o=0.98,f=-0.55) USER MOD Single : A 45 HIS : no HE2:sc= 1.21 K(o=1.2,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.402 -1.385 -0.035 1.00 0.00 N ATOM 2 CA GLY A 1 -0.800 -0.774 -1.220 1.00 0.00 C ATOM 3 C GLY A 1 -0.301 0.659 -1.000 1.00 0.00 C ATOM 4 O GLY A 1 0.057 1.323 -1.967 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.714 -2.351 -0.263 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.701 -1.420 0.732 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.220 -0.820 0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.035 -1.392 -1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.533 -0.772 -2.027 1.00 0.00 H new ATOM 8 N SER A 2 -0.312 1.129 0.255 1.00 0.00 N ATOM 9 CA SER A 2 0.072 2.469 0.735 1.00 0.00 C ATOM 10 C SER A 2 -0.218 3.621 -0.256 1.00 0.00 C ATOM 11 O SER A 2 0.723 4.253 -0.742 1.00 0.00 O ATOM 12 CB SER A 2 1.548 2.451 1.163 1.00 0.00 C ATOM 13 OG SER A 2 1.747 1.534 2.224 1.00 0.00 O ATOM 0 H SER A 2 -0.614 0.534 1.027 1.00 0.00 H new ATOM 0 HA SER A 2 -0.566 2.688 1.591 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.175 2.176 0.315 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.854 3.449 1.475 1.00 0.00 H new ATOM 0 HG SER A 2 2.692 1.534 2.483 1.00 0.00 H new ATOM 19 N PRO A 3 -1.501 3.930 -0.555 1.00 0.00 N ATOM 20 CA PRO A 3 -1.868 5.022 -1.463 1.00 0.00 C ATOM 21 C PRO A 3 -1.363 6.411 -1.000 1.00 0.00 C ATOM 22 O PRO A 3 -1.060 6.594 0.184 1.00 0.00 O ATOM 23 CB PRO A 3 -3.403 4.990 -1.561 1.00 0.00 C ATOM 24 CG PRO A 3 -3.801 3.608 -1.051 1.00 0.00 C ATOM 25 CD PRO A 3 -2.694 3.251 -0.066 1.00 0.00 C ATOM 0 HA PRO A 3 -1.390 4.873 -2.431 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.854 5.778 -0.958 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.737 5.143 -2.587 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.777 3.626 -0.566 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.862 2.884 -1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -2.946 3.579 0.943 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.541 2.173 -0.022 1.00 0.00 H new ATOM 33 N PRO A 4 -1.340 7.423 -1.894 1.00 0.00 N ATOM 34 CA PRO A 4 -0.860 8.776 -1.584 1.00 0.00 C ATOM 35 C PRO A 4 -1.798 9.605 -0.702 1.00 0.00 C ATOM 36 O PRO A 4 -1.325 10.497 -0.004 1.00 0.00 O ATOM 37 CB PRO A 4 -0.664 9.442 -2.951 1.00 0.00 C ATOM 38 CG PRO A 4 -1.673 8.737 -3.853 1.00 0.00 C ATOM 39 CD PRO A 4 -1.666 7.313 -3.310 1.00 0.00 C ATOM 0 HA PRO A 4 0.053 8.715 -0.992 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.852 10.515 -2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.355 9.313 -3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.662 9.191 -3.788 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.375 8.773 -4.901 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.637 6.837 -3.451 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.932 6.700 -3.833 1.00 0.00 H new ATOM 47 N GLN A 5 -3.095 9.278 -0.691 1.00 0.00 N ATOM 48 CA GLN A 5 -4.160 9.893 0.107 1.00 0.00 C ATOM 49 C GLN A 5 -4.651 11.225 -0.498 1.00 0.00 C ATOM 50 O GLN A 5 -5.382 11.190 -1.483 1.00 0.00 O ATOM 51 CB GLN A 5 -3.784 9.953 1.607 1.00 0.00 C ATOM 52 CG GLN A 5 -3.222 8.643 2.193 1.00 0.00 C ATOM 53 CD GLN A 5 -4.014 7.380 1.847 1.00 0.00 C ATOM 54 OE1 GLN A 5 -5.231 7.352 1.774 1.00 0.00 O ATOM 55 NE2 GLN A 5 -3.351 6.267 1.636 1.00 0.00 N ATOM 0 H GLN A 5 -3.452 8.525 -1.280 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.035 9.245 0.063 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.046 10.743 1.749 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.669 10.237 2.176 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.198 8.517 1.842 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.178 8.739 3.278 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.332 6.262 1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.854 5.407 1.417 1.00 0.00 H new ATOM 64 N CYS A 6 -4.298 12.386 0.073 1.00 0.00 N ATOM 65 CA CYS A 6 -4.798 13.705 -0.359 1.00 0.00 C ATOM 66 C CYS A 6 -4.092 14.220 -1.624 1.00 0.00 C ATOM 67 O CYS A 6 -4.723 14.736 -2.541 1.00 0.00 O ATOM 68 CB CYS A 6 -4.632 14.695 0.813 1.00 0.00 C ATOM 69 SG CYS A 6 -5.922 15.953 1.040 1.00 0.00 S ATOM 0 H CYS A 6 -3.649 12.439 0.858 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.850 13.609 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.561 14.116 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.680 15.210 0.686 1.00 0.00 H new ATOM 74 N GLN A 7 -2.764 14.090 -1.630 1.00 0.00 N ATOM 75 CA GLN A 7 -1.762 14.495 -2.622 1.00 0.00 C ATOM 76 C GLN A 7 -0.580 13.501 -2.452 1.00 0.00 C ATOM 77 O GLN A 7 -0.641 12.701 -1.517 1.00 0.00 O ATOM 78 CB GLN A 7 -1.316 15.959 -2.390 1.00 0.00 C ATOM 79 CG GLN A 7 -2.406 16.932 -1.910 1.00 0.00 C ATOM 80 CD GLN A 7 -1.892 18.367 -1.876 1.00 0.00 C ATOM 81 OE1 GLN A 7 -2.076 19.137 -2.806 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.219 18.777 -0.820 1.00 0.00 N ATOM 0 H GLN A 7 -2.306 13.640 -0.837 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.159 14.463 -3.637 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.509 15.959 -1.657 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.900 16.342 -3.322 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.270 16.869 -2.572 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.744 16.641 -0.915 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.060 18.141 -0.038 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.857 19.730 -0.784 1.00 0.00 H new ATOM 91 N PRO A 8 0.494 13.481 -3.269 1.00 0.00 N ATOM 92 CA PRO A 8 1.546 12.460 -3.151 1.00 0.00 C ATOM 93 C PRO A 8 2.388 12.572 -1.860 1.00 0.00 C ATOM 94 O PRO A 8 3.481 13.133 -1.870 1.00 0.00 O ATOM 95 CB PRO A 8 2.358 12.550 -4.449 1.00 0.00 C ATOM 96 CG PRO A 8 2.170 13.999 -4.884 1.00 0.00 C ATOM 97 CD PRO A 8 0.746 14.322 -4.431 1.00 0.00 C ATOM 0 HA PRO A 8 1.113 11.466 -3.041 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.409 12.314 -4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.990 11.853 -5.202 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.900 14.658 -4.414 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.285 14.113 -5.962 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.647 15.378 -4.178 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.028 14.116 -5.225 1.00 0.00 H new ATOM 105 N GLY A 9 1.886 11.984 -0.763 1.00 0.00 N ATOM 106 CA GLY A 9 2.593 11.813 0.515 1.00 0.00 C ATOM 107 C GLY A 9 1.775 12.003 1.799 1.00 0.00 C ATOM 108 O GLY A 9 2.328 11.947 2.893 1.00 0.00 O ATOM 0 H GLY A 9 0.941 11.600 -0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.022 10.811 0.533 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.425 12.516 0.537 1.00 0.00 H new ATOM 112 N GLU A 10 0.477 12.267 1.693 1.00 0.00 N ATOM 113 CA GLU A 10 -0.285 12.994 2.713 1.00 0.00 C ATOM 114 C GLU A 10 -0.849 12.094 3.823 1.00 0.00 C ATOM 115 O GLU A 10 -0.358 10.983 4.051 1.00 0.00 O ATOM 116 CB GLU A 10 -1.356 13.793 1.956 1.00 0.00 C ATOM 117 CG GLU A 10 -0.714 14.825 1.016 1.00 0.00 C ATOM 118 CD GLU A 10 -0.226 16.102 1.705 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.553 15.992 2.681 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.677 17.189 1.273 1.00 0.00 O ATOM 0 H GLU A 10 -0.085 11.982 0.891 1.00 0.00 H new ATOM 0 HA GLU A 10 0.367 13.666 3.271 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.983 13.112 1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.007 14.300 2.668 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.129 14.358 0.508 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.438 15.097 0.248 1.00 0.00 H new ATOM 127 N PHE A 11 -1.842 12.585 4.579 1.00 0.00 N ATOM 128 CA PHE A 11 -2.567 11.849 5.620 1.00 0.00 C ATOM 129 C PHE A 11 -4.077 11.558 5.365 1.00 0.00 C ATOM 130 O PHE A 11 -4.997 12.363 5.159 1.00 0.00 O ATOM 131 CB PHE A 11 -2.287 12.524 6.963 1.00 0.00 C ATOM 132 CG PHE A 11 -3.065 12.032 8.163 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.312 10.657 8.351 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.500 12.952 9.131 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.083 10.220 9.439 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.272 12.514 10.214 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.580 11.154 10.357 1.00 0.00 C ATOM 0 H PHE A 11 -2.174 13.544 4.476 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.175 10.832 5.613 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.225 12.413 7.181 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.480 13.591 6.851 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.906 9.937 7.655 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.239 13.996 9.040 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.292 9.168 9.568 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.631 13.227 10.942 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.202 10.826 11.177 1.00 0.00 H new ATOM 147 N ALA A 12 -4.387 10.250 5.436 1.00 0.00 N ATOM 148 CA ALA A 12 -5.747 9.703 5.519 1.00 0.00 C ATOM 149 C ALA A 12 -6.164 9.340 6.954 1.00 0.00 C ATOM 150 O ALA A 12 -5.666 8.375 7.532 1.00 0.00 O ATOM 151 CB ALA A 12 -5.892 8.501 4.593 1.00 0.00 C ATOM 0 H ALA A 12 -3.671 9.524 5.437 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.425 10.492 5.193 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.905 8.106 4.665 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.694 8.807 3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.180 7.729 4.885 1.00 0.00 H new ATOM 157 N CYS A 13 -7.110 10.104 7.503 1.00 0.00 N ATOM 158 CA CYS A 13 -7.775 9.844 8.761 1.00 0.00 C ATOM 159 C CYS A 13 -8.860 8.789 8.588 1.00 0.00 C ATOM 160 O CYS A 13 -9.832 8.991 7.849 1.00 0.00 O ATOM 161 CB CYS A 13 -8.440 11.133 9.188 1.00 0.00 C ATOM 162 SG CYS A 13 -9.404 11.015 10.688 1.00 0.00 S ATOM 0 H CYS A 13 -7.442 10.958 7.054 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.051 9.489 9.494 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.672 11.894 9.325 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.088 11.476 8.382 1.00 0.00 H new ATOM 167 N ALA A 14 -8.778 7.689 9.347 1.00 0.00 N ATOM 168 CA ALA A 14 -9.820 6.657 9.383 1.00 0.00 C ATOM 169 C ALA A 14 -11.226 7.153 9.803 1.00 0.00 C ATOM 170 O ALA A 14 -12.199 6.447 9.540 1.00 0.00 O ATOM 171 CB ALA A 14 -9.349 5.500 10.270 1.00 0.00 C ATOM 0 H ALA A 14 -7.984 7.490 9.955 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.957 6.323 8.355 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.119 4.729 10.301 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.430 5.079 9.862 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.162 5.868 11.279 1.00 0.00 H new ATOM 177 N ASN A 15 -11.384 8.369 10.363 1.00 0.00 N ATOM 178 CA ASN A 15 -12.711 8.992 10.503 1.00 0.00 C ATOM 179 C ASN A 15 -13.329 9.353 9.132 1.00 0.00 C ATOM 180 O ASN A 15 -14.553 9.318 9.010 1.00 0.00 O ATOM 181 CB ASN A 15 -12.654 10.199 11.467 1.00 0.00 C ATOM 182 CG ASN A 15 -14.010 10.855 11.662 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.292 11.907 11.109 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.885 10.255 12.443 1.00 0.00 N ATOM 0 H ASN A 15 -10.614 8.934 10.722 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.381 8.256 10.948 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.271 9.870 12.433 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.950 10.936 11.080 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.806 10.669 12.590 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.642 9.377 12.901 1.00 0.00 H new ATOM 191 N SER A 16 -12.492 9.609 8.108 1.00 0.00 N ATOM 192 CA SER A 16 -12.718 9.724 6.643 1.00 0.00 C ATOM 193 C SER A 16 -12.133 11.034 6.088 1.00 0.00 C ATOM 194 O SER A 16 -12.857 11.821 5.469 1.00 0.00 O ATOM 195 CB SER A 16 -14.178 9.555 6.174 1.00 0.00 C ATOM 196 OG SER A 16 -14.735 8.351 6.642 1.00 0.00 O ATOM 0 H SER A 16 -11.504 9.762 8.312 1.00 0.00 H new ATOM 0 HA SER A 16 -12.185 8.868 6.230 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.775 10.395 6.529 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.216 9.575 5.085 1.00 0.00 H new ATOM 0 HG SER A 16 -15.049 8.472 7.563 1.00 0.00 H new ATOM 202 N ARG A 17 -10.847 11.328 6.366 1.00 0.00 N ATOM 203 CA ARG A 17 -10.295 12.676 6.093 1.00 0.00 C ATOM 204 C ARG A 17 -8.977 12.703 5.319 1.00 0.00 C ATOM 205 O ARG A 17 -7.993 12.054 5.637 1.00 0.00 O ATOM 206 CB ARG A 17 -10.212 13.568 7.357 1.00 0.00 C ATOM 207 CG ARG A 17 -11.258 13.388 8.483 1.00 0.00 C ATOM 208 CD ARG A 17 -12.716 13.754 8.166 1.00 0.00 C ATOM 209 NE ARG A 17 -12.851 15.099 7.579 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.174 15.414 6.329 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.382 14.519 5.388 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.291 16.677 5.992 1.00 0.00 N ATOM 0 H ARG A 17 -10.182 10.669 6.770 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.036 13.107 5.420 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.227 13.419 7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.260 14.606 7.029 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.235 12.345 8.799 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.939 13.987 9.336 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.129 13.018 7.476 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.307 13.700 9.081 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.675 15.883 8.208 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.298 13.525 5.602 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.628 14.819 4.444 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.134 17.407 6.687 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.539 16.929 5.035 1.00 0.00 H new ATOM 226 N CYS A 18 -8.891 13.543 4.275 1.00 0.00 N ATOM 227 CA CYS A 18 -7.590 13.872 3.676 1.00 0.00 C ATOM 228 C CYS A 18 -7.090 15.231 4.164 1.00 0.00 C ATOM 229 O CYS A 18 -7.736 16.260 3.977 1.00 0.00 O ATOM 230 CB CYS A 18 -7.506 13.605 2.170 1.00 0.00 C ATOM 231 SG CYS A 18 -7.702 14.946 0.967 1.00 0.00 S ATOM 0 H CYS A 18 -9.691 13.999 3.836 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.857 13.157 4.049 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.535 13.148 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.262 12.855 1.937 1.00 0.00 H new ATOM 236 N ILE A 19 -5.946 15.183 4.847 1.00 0.00 N ATOM 237 CA ILE A 19 -5.180 16.328 5.339 1.00 0.00 C ATOM 238 C ILE A 19 -3.717 16.008 5.059 1.00 0.00 C ATOM 239 O ILE A 19 -3.480 14.830 4.803 1.00 0.00 O ATOM 240 CB ILE A 19 -5.411 16.569 6.853 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.368 15.276 7.704 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.686 17.396 7.088 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.677 14.502 7.902 1.00 0.00 C ATOM 0 H ILE A 19 -5.505 14.295 5.085 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.495 17.244 4.840 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.565 17.156 7.209 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.646 14.599 7.248 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.982 15.537 8.689 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.827 17.552 8.158 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.591 18.361 6.590 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.546 16.862 6.683 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.490 13.622 8.518 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.407 15.143 8.397 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.066 14.190 6.933 1.00 0.00 H new ATOM 255 N GLN A 20 -2.876 17.032 5.151 1.00 0.00 N ATOM 256 CA GLN A 20 -1.489 17.037 4.741 1.00 0.00 C ATOM 257 C GLN A 20 -0.534 16.639 5.867 1.00 0.00 C ATOM 258 O GLN A 20 -0.827 16.945 7.023 1.00 0.00 O ATOM 259 CB GLN A 20 -1.134 18.447 4.214 1.00 0.00 C ATOM 260 CG GLN A 20 -1.419 19.568 5.239 1.00 0.00 C ATOM 261 CD GLN A 20 -0.872 20.950 4.897 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.787 21.812 5.767 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.504 21.224 3.659 1.00 0.00 N ATOM 0 H GLN A 20 -3.168 17.930 5.537 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.368 16.289 3.957 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.079 18.471 3.942 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.702 18.642 3.304 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.498 19.649 5.366 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.006 19.265 6.201 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.574 20.508 2.936 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.149 22.151 3.426 1.00 0.00 H new ATOM 272 N GLU A 21 0.600 16.073 5.453 1.00 0.00 N ATOM 273 CA GLU A 21 1.584 15.370 6.272 1.00 0.00 C ATOM 274 C GLU A 21 2.218 16.235 7.373 1.00 0.00 C ATOM 275 O GLU A 21 2.649 15.728 8.399 1.00 0.00 O ATOM 276 CB GLU A 21 2.631 14.765 5.312 1.00 0.00 C ATOM 277 CG GLU A 21 3.959 14.340 5.955 1.00 0.00 C ATOM 278 CD GLU A 21 4.671 13.258 5.134 1.00 0.00 C ATOM 279 OE1 GLU A 21 4.301 12.071 5.319 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.570 13.617 4.344 1.00 0.00 O ATOM 0 H GLU A 21 0.872 16.096 4.470 1.00 0.00 H new ATOM 0 HA GLU A 21 1.081 14.583 6.834 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.190 13.895 4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.844 15.494 4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.610 15.209 6.052 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.772 13.967 6.962 1.00 0.00 H new ATOM 287 N ARG A 22 2.107 17.567 7.288 1.00 0.00 N ATOM 288 CA ARG A 22 2.290 18.462 8.446 1.00 0.00 C ATOM 289 C ARG A 22 1.584 17.962 9.734 1.00 0.00 C ATOM 290 O ARG A 22 2.056 18.288 10.817 1.00 0.00 O ATOM 291 CB ARG A 22 1.901 19.891 8.023 1.00 0.00 C ATOM 292 CG ARG A 22 1.555 20.834 9.187 1.00 0.00 C ATOM 293 CD ARG A 22 1.129 22.206 8.657 1.00 0.00 C ATOM 294 NE ARG A 22 0.095 22.798 9.525 1.00 0.00 N ATOM 295 CZ ARG A 22 -1.117 23.225 9.190 1.00 0.00 C ATOM 296 NH1 ARG A 22 -1.566 23.238 7.952 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.935 23.642 10.128 1.00 0.00 N ATOM 0 H ARG A 22 1.889 18.056 6.420 1.00 0.00 H new ATOM 0 HA ARG A 22 3.341 18.464 8.736 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.724 20.324 7.455 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.045 19.836 7.351 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.752 20.403 9.785 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.418 20.943 9.843 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.994 22.868 8.609 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.746 22.107 7.641 1.00 0.00 H new ATOM 0 HE ARG A 22 0.342 22.892 10.510 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.973 22.908 7.191 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.507 23.578 7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.638 23.636 11.104 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.868 23.972 9.881 1.00 0.00 H new ATOM 311 N TRP A 23 0.496 17.180 9.615 1.00 0.00 N ATOM 312 CA TRP A 23 -0.373 16.749 10.715 1.00 0.00 C ATOM 313 C TRP A 23 -0.050 15.274 11.130 1.00 0.00 C ATOM 314 O TRP A 23 -0.486 14.679 12.125 1.00 0.00 O ATOM 315 CB TRP A 23 -1.841 16.994 10.260 1.00 0.00 C ATOM 316 CG TRP A 23 -2.305 18.333 9.676 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.610 19.159 8.857 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.632 18.968 9.747 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.365 20.239 8.462 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.633 20.168 8.973 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.861 18.640 10.349 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.761 20.992 8.824 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.003 19.452 10.226 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.956 20.632 9.464 1.00 0.00 C ATOM 0 H TRP A 23 0.189 16.819 8.712 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.204 17.324 11.626 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.069 16.232 9.515 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.474 16.794 11.124 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.588 18.990 8.552 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.025 20.994 7.866 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.930 17.730 10.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.709 21.889 8.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.920 19.167 10.720 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.833 21.256 9.372 1.00 0.00 H new ATOM 335 N LYS A 24 0.835 14.590 10.364 1.00 0.00 N ATOM 336 CA LYS A 24 1.349 13.272 10.734 1.00 0.00 C ATOM 337 C LYS A 24 2.391 13.462 11.823 1.00 0.00 C ATOM 338 O LYS A 24 3.419 14.093 11.580 1.00 0.00 O ATOM 339 CB LYS A 24 1.957 12.556 9.517 1.00 0.00 C ATOM 340 CG LYS A 24 0.881 12.242 8.471 1.00 0.00 C ATOM 341 CD LYS A 24 1.433 11.928 7.071 1.00 0.00 C ATOM 342 CE LYS A 24 1.703 10.475 6.698 1.00 0.00 C ATOM 343 NZ LYS A 24 2.189 10.429 5.296 1.00 0.00 N ATOM 0 H LYS A 24 1.203 14.944 9.481 1.00 0.00 H new ATOM 0 HA LYS A 24 0.535 12.646 11.100 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.731 13.181 9.072 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.439 11.632 9.837 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.293 11.392 8.816 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.202 13.092 8.399 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.731 12.331 6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.367 12.478 6.953 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.445 10.043 7.370 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.794 9.882 6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.553 9.478 5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.405 10.651 4.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.950 11.126 5.169 1.00 0.00 H new ATOM 357 N CYS A 25 2.134 12.891 12.998 1.00 0.00 N ATOM 358 CA CYS A 25 2.971 13.066 14.184 1.00 0.00 C ATOM 359 C CYS A 25 3.385 14.512 14.511 1.00 0.00 C ATOM 360 O CYS A 25 4.529 14.773 14.908 1.00 0.00 O ATOM 361 CB CYS A 25 4.134 12.071 14.220 1.00 0.00 C ATOM 362 SG CYS A 25 5.074 11.696 12.720 1.00 0.00 S ATOM 0 H CYS A 25 1.328 12.286 13.156 1.00 0.00 H new ATOM 0 HA CYS A 25 2.311 12.820 15.016 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.845 12.435 14.962 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.738 11.127 14.595 1.00 0.00 H new ATOM 367 N ASP A 26 2.437 15.450 14.473 1.00 0.00 N ATOM 368 CA ASP A 26 2.551 16.645 15.318 1.00 0.00 C ATOM 369 C ASP A 26 2.215 16.337 16.786 1.00 0.00 C ATOM 370 O ASP A 26 2.707 17.035 17.678 1.00 0.00 O ATOM 371 CB ASP A 26 1.660 17.812 14.825 1.00 0.00 C ATOM 372 CG ASP A 26 0.242 17.419 14.411 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.111 16.277 14.771 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.397 18.249 13.726 1.00 0.00 O ATOM 0 H ASP A 26 1.604 15.412 13.885 1.00 0.00 H new ATOM 0 HA ASP A 26 3.593 16.957 15.245 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.596 18.559 15.617 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.150 18.289 13.976 1.00 0.00 H new ATOM 379 N GLY A 27 1.439 15.279 17.052 1.00 0.00 N ATOM 380 CA GLY A 27 0.798 15.045 18.337 1.00 0.00 C ATOM 381 C GLY A 27 -0.621 15.605 18.438 1.00 0.00 C ATOM 382 O GLY A 27 -1.170 15.556 19.540 1.00 0.00 O ATOM 0 H GLY A 27 1.240 14.553 16.363 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.768 13.972 18.526 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.409 15.490 19.122 1.00 0.00 H new ATOM 386 N ASP A 28 -1.202 16.156 17.363 1.00 0.00 N ATOM 387 CA ASP A 28 -2.585 16.633 17.363 1.00 0.00 C ATOM 388 C ASP A 28 -3.528 15.511 16.924 1.00 0.00 C ATOM 389 O ASP A 28 -3.402 14.862 15.880 1.00 0.00 O ATOM 390 CB ASP A 28 -2.755 17.914 16.528 1.00 0.00 C ATOM 391 CG ASP A 28 -4.098 18.606 16.809 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.149 17.933 16.688 1.00 0.00 O ATOM 393 OD2 ASP A 28 -4.063 19.797 17.190 1.00 0.00 O ATOM 0 H ASP A 28 -0.723 16.282 16.471 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.853 16.912 18.382 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.939 18.602 16.748 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.688 17.668 15.468 1.00 0.00 H new ATOM 398 N ASN A 29 -4.558 15.290 17.755 1.00 0.00 N ATOM 399 CA ASN A 29 -5.620 14.332 17.486 1.00 0.00 C ATOM 400 C ASN A 29 -6.140 14.386 16.058 1.00 0.00 C ATOM 401 O ASN A 29 -6.531 13.325 15.575 1.00 0.00 O ATOM 402 CB ASN A 29 -6.846 14.604 18.362 1.00 0.00 C ATOM 403 CG ASN A 29 -6.563 14.775 19.848 1.00 0.00 C ATOM 404 OD1 ASN A 29 -6.900 15.781 20.450 1.00 0.00 O ATOM 405 ND2 ASN A 29 -5.950 13.806 20.492 1.00 0.00 N ATOM 0 H ASN A 29 -4.670 15.782 18.641 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.161 13.364 17.688 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.339 15.505 17.997 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.551 13.782 18.236 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.759 13.898 21.490 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.666 12.962 19.994 1.00 0.00 H new ATOM 412 N ASP A 30 -6.207 15.617 15.507 1.00 0.00 N ATOM 413 CA ASP A 30 -6.501 16.227 14.206 1.00 0.00 C ATOM 414 C ASP A 30 -7.564 15.506 13.391 1.00 0.00 C ATOM 415 O ASP A 30 -8.574 16.067 12.963 1.00 0.00 O ATOM 416 CB ASP A 30 -5.162 16.525 13.485 1.00 0.00 C ATOM 417 CG ASP A 30 -4.737 15.603 12.330 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.538 15.511 11.368 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.619 15.042 12.335 1.00 0.00 O ATOM 0 H ASP A 30 -6.000 16.387 16.143 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.002 17.182 14.362 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.212 17.543 13.097 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.370 16.508 14.234 1.00 0.00 H new ATOM 424 N CYS A 31 -7.339 14.212 13.291 1.00 0.00 N ATOM 425 CA CYS A 31 -8.228 13.186 12.844 1.00 0.00 C ATOM 426 C CYS A 31 -9.399 12.868 13.783 1.00 0.00 C ATOM 427 O CYS A 31 -10.394 12.299 13.335 1.00 0.00 O ATOM 428 CB CYS A 31 -7.319 11.983 12.561 1.00 0.00 C ATOM 429 SG CYS A 31 -8.091 10.430 12.093 1.00 0.00 S ATOM 0 H CYS A 31 -6.432 13.825 13.550 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.769 13.514 11.956 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.630 12.266 11.765 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.719 11.802 13.453 1.00 0.00 H new ATOM 434 N LEU A 32 -9.312 13.213 15.074 1.00 0.00 N ATOM 435 CA LEU A 32 -10.270 12.883 16.146 1.00 0.00 C ATOM 436 C LEU A 32 -10.261 11.384 16.501 1.00 0.00 C ATOM 437 O LEU A 32 -10.280 11.016 17.673 1.00 0.00 O ATOM 438 CB LEU A 32 -11.669 13.484 15.825 1.00 0.00 C ATOM 439 CG LEU A 32 -12.816 12.518 15.436 1.00 0.00 C ATOM 440 CD1 LEU A 32 -13.534 11.940 16.661 1.00 0.00 C ATOM 441 CD2 LEU A 32 -13.866 13.258 14.599 1.00 0.00 C ATOM 0 H LEU A 32 -8.526 13.762 15.422 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.949 13.361 17.071 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.994 14.051 16.697 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.545 14.197 15.010 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.356 11.705 14.874 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.329 11.270 16.334 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.822 11.387 17.273 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.963 12.752 17.248 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.668 12.570 14.331 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.276 14.085 15.178 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.401 13.645 13.692 1.00 0.00 H new ATOM 453 N ASP A 33 -10.137 10.521 15.492 1.00 0.00 N ATOM 454 CA ASP A 33 -9.909 9.079 15.591 1.00 0.00 C ATOM 455 C ASP A 33 -8.460 8.796 16.021 1.00 0.00 C ATOM 456 O ASP A 33 -8.166 7.707 16.500 1.00 0.00 O ATOM 457 CB ASP A 33 -10.301 8.464 14.231 1.00 0.00 C ATOM 458 CG ASP A 33 -9.507 7.227 13.809 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.390 7.428 13.271 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.059 6.115 13.933 1.00 0.00 O ATOM 0 H ASP A 33 -10.197 10.830 14.522 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.523 8.614 16.363 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.358 8.201 14.263 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.186 9.227 13.461 1.00 0.00 H new ATOM 465 N ASN A 34 -7.596 9.821 15.940 1.00 0.00 N ATOM 466 CA ASN A 34 -6.161 9.785 16.176 1.00 0.00 C ATOM 467 C ASN A 34 -5.515 8.675 15.332 1.00 0.00 C ATOM 468 O ASN A 34 -5.023 7.686 15.877 1.00 0.00 O ATOM 469 CB ASN A 34 -5.861 9.633 17.685 1.00 0.00 C ATOM 470 CG ASN A 34 -6.312 10.775 18.582 1.00 0.00 C ATOM 471 OD1 ASN A 34 -5.502 11.443 19.206 1.00 0.00 O ATOM 472 ND2 ASN A 34 -7.598 11.024 18.746 1.00 0.00 N ATOM 0 H ASN A 34 -7.914 10.757 15.690 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.719 10.730 15.862 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.333 8.716 18.037 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.786 9.506 17.808 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.897 11.762 19.384 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.292 10.479 18.235 1.00 0.00 H new ATOM 479 N SER A 35 -5.548 8.814 13.997 1.00 0.00 N ATOM 480 CA SER A 35 -5.026 7.780 13.114 1.00 0.00 C ATOM 481 C SER A 35 -3.525 7.947 13.114 1.00 0.00 C ATOM 482 O SER A 35 -2.834 7.077 13.619 1.00 0.00 O ATOM 483 CB SER A 35 -5.611 7.855 11.698 1.00 0.00 C ATOM 484 OG SER A 35 -6.826 7.152 11.527 1.00 0.00 O ATOM 0 H SER A 35 -5.929 9.629 13.516 1.00 0.00 H new ATOM 0 HA SER A 35 -5.315 6.792 13.474 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.772 8.902 11.440 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.877 7.463 10.994 1.00 0.00 H new ATOM 0 HG SER A 35 -7.476 7.454 12.196 1.00 0.00 H new ATOM 490 N ASP A 36 -3.072 9.117 12.674 1.00 0.00 N ATOM 491 CA ASP A 36 -1.676 9.467 12.518 1.00 0.00 C ATOM 492 C ASP A 36 -0.910 9.331 13.844 1.00 0.00 C ATOM 493 O ASP A 36 0.140 8.688 14.032 1.00 0.00 O ATOM 494 CB ASP A 36 -1.586 10.879 11.957 1.00 0.00 C ATOM 495 CG ASP A 36 -2.299 11.961 12.759 1.00 0.00 C ATOM 496 OD1 ASP A 36 -3.441 11.700 13.229 1.00 0.00 O ATOM 497 OD2 ASP A 36 -1.580 12.965 12.893 1.00 0.00 O ATOM 0 H ASP A 36 -3.700 9.875 12.407 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.204 8.775 11.821 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.533 11.150 11.874 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.995 10.874 10.946 1.00 0.00 H new ATOM 502 N GLU A 37 -1.523 9.950 14.858 1.00 0.00 N ATOM 503 CA GLU A 37 -1.073 9.941 16.236 1.00 0.00 C ATOM 504 C GLU A 37 -1.243 8.594 16.941 1.00 0.00 C ATOM 505 O GLU A 37 -0.986 8.521 18.143 1.00 0.00 O ATOM 506 CB GLU A 37 -1.725 11.076 17.031 1.00 0.00 C ATOM 507 CG GLU A 37 -1.685 12.426 16.311 1.00 0.00 C ATOM 508 CD GLU A 37 -0.275 12.932 15.941 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.695 12.385 16.532 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.119 13.905 15.157 1.00 0.00 O ATOM 0 H GLU A 37 -2.379 10.489 14.726 1.00 0.00 H new ATOM 0 HA GLU A 37 0.003 10.110 16.199 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.763 10.814 17.239 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.222 11.171 17.993 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.277 12.351 15.399 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.167 13.172 16.944 1.00 0.00 H new ATOM 517 N ALA A 38 -1.584 7.507 16.234 1.00 0.00 N ATOM 518 CA ALA A 38 -1.299 6.158 16.704 1.00 0.00 C ATOM 519 C ALA A 38 -0.264 5.514 15.758 1.00 0.00 C ATOM 520 O ALA A 38 -0.467 5.650 14.547 1.00 0.00 O ATOM 521 CB ALA A 38 -2.613 5.368 16.735 1.00 0.00 C ATOM 0 H ALA A 38 -2.059 7.544 15.332 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.880 6.165 17.710 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.420 4.354 17.085 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.316 5.857 17.410 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.039 5.331 15.732 1.00 0.00 H new ATOM 527 N PRO A 39 0.751 4.790 16.282 1.00 0.00 N ATOM 528 CA PRO A 39 1.912 4.265 15.547 1.00 0.00 C ATOM 529 C PRO A 39 1.579 3.123 14.567 1.00 0.00 C ATOM 530 O PRO A 39 2.455 2.373 14.148 1.00 0.00 O ATOM 531 CB PRO A 39 2.916 3.849 16.632 1.00 0.00 C ATOM 532 CG PRO A 39 2.016 3.433 17.790 1.00 0.00 C ATOM 533 CD PRO A 39 0.885 4.452 17.696 1.00 0.00 C ATOM 0 HA PRO A 39 2.321 5.027 14.883 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.552 3.028 16.300 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.575 4.672 16.909 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.654 2.411 17.679 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.534 3.485 18.748 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.045 4.037 18.086 1.00 0.00 H new ATOM 0 HD3 PRO A 39 1.111 5.339 18.288 1.00 0.00 H new ATOM 541 N ALA A 40 0.310 3.023 14.161 1.00 0.00 N ATOM 542 CA ALA A 40 -0.072 2.456 12.871 1.00 0.00 C ATOM 543 C ALA A 40 0.385 3.380 11.725 1.00 0.00 C ATOM 544 O ALA A 40 0.577 2.920 10.601 1.00 0.00 O ATOM 545 CB ALA A 40 -1.594 2.270 12.853 1.00 0.00 C ATOM 0 H ALA A 40 -0.482 3.335 14.723 1.00 0.00 H new ATOM 0 HA ALA A 40 0.412 1.490 12.728 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.898 1.847 11.895 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.888 1.595 13.657 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.080 3.235 12.993 1.00 0.00 H new ATOM 551 N LEU A 41 0.602 4.668 12.034 1.00 0.00 N ATOM 552 CA LEU A 41 1.104 5.692 11.130 1.00 0.00 C ATOM 553 C LEU A 41 2.387 6.270 11.702 1.00 0.00 C ATOM 554 O LEU A 41 3.457 5.905 11.220 1.00 0.00 O ATOM 555 CB LEU A 41 0.032 6.759 10.922 1.00 0.00 C ATOM 556 CG LEU A 41 0.426 7.807 9.852 1.00 0.00 C ATOM 557 CD1 LEU A 41 -0.760 8.133 8.934 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.003 9.113 10.409 1.00 0.00 C ATOM 0 H LEU A 41 0.420 5.032 12.969 1.00 0.00 H new ATOM 0 HA LEU A 41 1.334 5.266 10.153 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.900 6.278 10.626 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.157 7.266 11.868 1.00 0.00 H new ATOM 0 HG LEU A 41 1.228 7.329 9.290 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.454 8.871 8.193 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.089 7.225 8.428 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.581 8.534 9.529 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.249 9.783 9.585 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.267 9.589 11.057 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.905 8.897 10.982 1.00 0.00 H new ATOM 570 N CYS A 42 2.302 7.142 12.723 1.00 0.00 N ATOM 571 CA CYS A 42 3.528 7.696 13.308 1.00 0.00 C ATOM 572 C CYS A 42 3.496 7.813 14.840 1.00 0.00 C ATOM 573 O CYS A 42 4.241 7.084 15.490 1.00 0.00 O ATOM 574 CB CYS A 42 3.837 9.028 12.622 1.00 0.00 C ATOM 575 SG CYS A 42 5.451 9.732 13.025 1.00 0.00 S ATOM 0 H CYS A 42 1.432 7.466 13.144 1.00 0.00 H new ATOM 0 HA CYS A 42 4.339 6.991 13.123 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.777 8.887 11.543 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.065 9.748 12.893 1.00 0.00 H new ATOM 580 N HIS A 43 2.665 8.711 15.397 1.00 0.00 N ATOM 581 CA HIS A 43 2.684 9.208 16.786 1.00 0.00 C ATOM 582 C HIS A 43 3.986 9.925 17.198 1.00 0.00 C ATOM 583 O HIS A 43 5.094 9.463 16.936 1.00 0.00 O ATOM 584 CB HIS A 43 2.351 8.051 17.748 1.00 0.00 C ATOM 585 CG HIS A 43 2.238 8.469 19.193 1.00 0.00 C ATOM 586 ND1 HIS A 43 1.083 8.846 19.830 1.00 0.00 N ATOM 587 CD2 HIS A 43 3.254 8.530 20.109 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.389 9.136 21.104 1.00 0.00 C ATOM 589 NE2 HIS A 43 2.702 8.956 21.321 1.00 0.00 N ATOM 0 H HIS A 43 1.913 9.137 14.855 1.00 0.00 H new ATOM 0 HA HIS A 43 1.919 9.982 16.848 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.412 7.593 17.438 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.122 7.286 17.661 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.155 8.897 19.409 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.292 8.292 19.928 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.680 9.467 21.849 1.00 0.00 H new ATOM 597 N GLN A 44 3.844 11.057 17.899 1.00 0.00 N ATOM 598 CA GLN A 44 4.966 11.786 18.506 1.00 0.00 C ATOM 599 C GLN A 44 4.556 12.472 19.816 1.00 0.00 C ATOM 600 O GLN A 44 5.091 12.115 20.863 1.00 0.00 O ATOM 601 CB GLN A 44 5.560 12.738 17.455 1.00 0.00 C ATOM 602 CG GLN A 44 6.574 13.792 17.936 1.00 0.00 C ATOM 603 CD GLN A 44 5.897 15.094 18.358 1.00 0.00 C ATOM 604 OE1 GLN A 44 5.946 15.496 19.510 1.00 0.00 O ATOM 605 NE2 GLN A 44 5.195 15.746 17.451 1.00 0.00 N ATOM 0 H GLN A 44 2.939 11.497 18.063 1.00 0.00 H new ATOM 0 HA GLN A 44 5.752 11.091 18.802 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.044 12.132 16.689 1.00 0.00 H new ATOM 0 HB3 GLN A 44 4.735 13.262 16.973 1.00 0.00 H new ATOM 0 HG2 GLN A 44 7.141 13.391 18.776 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.288 13.998 17.138 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.159 15.404 16.491 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.688 16.592 17.710 1.00 0.00 H new ATOM 614 N HIS A 45 3.622 13.434 19.765 1.00 0.00 N ATOM 615 CA HIS A 45 3.154 14.239 20.904 1.00 0.00 C ATOM 616 C HIS A 45 4.267 14.551 21.919 1.00 0.00 C ATOM 617 O HIS A 45 4.090 15.344 22.844 1.00 0.00 O ATOM 618 CB HIS A 45 1.940 13.530 21.532 1.00 0.00 C ATOM 619 CG HIS A 45 1.087 14.410 22.415 1.00 0.00 C ATOM 620 ND1 HIS A 45 -0.025 15.126 22.024 1.00 0.00 N ATOM 621 CD2 HIS A 45 1.254 14.613 23.759 1.00 0.00 C ATOM 622 CE1 HIS A 45 -0.509 15.749 23.112 1.00 0.00 C ATOM 623 NE2 HIS A 45 0.232 15.463 24.193 1.00 0.00 N ATOM 0 H HIS A 45 3.153 13.682 18.894 1.00 0.00 H new ATOM 0 HA HIS A 45 2.845 15.221 20.546 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.318 13.127 20.733 1.00 0.00 H new ATOM 0 HB3 HIS A 45 2.294 12.682 22.119 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.410 15.174 21.081 1.00 0.00 H new ATOM 0 HD2 HIS A 45 2.036 14.192 24.374 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.376 16.392 23.116 1.00 0.00 H new TER 631 HIS A 45 HETATM 632 CA CA A 46 -1.918 14.997 14.012 1.00 0.00 CA