USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 330 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 51 SER OG : rot -88:sc= 0.00429 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -5.34! C(o=-6.5!,f=-5.3!) USER MOD Set 2.1: A 33 ASN : amide:sc= -2.58! C(o=-2.8!,f=-4.4!) USER MOD Set 2.2: A 35 CYS SG : rot 180:sc= -0.234 USER MOD Set 2.3: A 36 ASN :FLIP amide:sc=-0.00419 F(o=-4.4,f=-2.8) USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 13 LYS NZ :NH3+ 160:sc= 0.346 (180deg=-0.0863) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -52:sc=0.000465 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.238 F(o=-0.82,f=-0.24) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0763 USER MOD Single : A 31 TYR OH : rot -75:sc= -2.03! USER MOD Single : A 34 LYS NZ :NH3+ -149:sc= -0.0934 (180deg=-1.31!) USER MOD Single : A 39 ASN : amide:sc= -3.02 K(o=-3,f=-7.3!) USER MOD Single : A 44 SER OG : rot -65:sc= 1.43 USER MOD Single : A 45 ASN : amide:sc= 0.0277 X(o=0.028,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0789 USER MOD Single : A 55 LYS NZ :NH3+ 148:sc= -0.164 (180deg=-0.725) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 0.916 10.291 -0.505 1.00 0.00 N ATOM 59 CA SER A 5 1.918 9.405 -1.082 1.00 0.00 C ATOM 60 C SER A 5 1.940 8.073 -0.338 1.00 0.00 C ATOM 61 O SER A 5 1.083 7.807 0.507 1.00 0.00 O ATOM 62 CB SER A 5 3.297 10.052 -1.095 1.00 0.00 C ATOM 63 OG SER A 5 3.861 10.097 0.203 1.00 0.00 O ATOM 0 HA SER A 5 1.643 9.215 -2.120 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.956 9.494 -1.760 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.222 11.063 -1.496 1.00 0.00 H new ATOM 0 HG SER A 5 4.746 10.516 0.161 1.00 0.00 H new ATOM 69 N VAL A 6 2.749 7.150 -0.856 1.00 0.00 N ATOM 70 CA VAL A 6 2.765 5.784 -0.363 1.00 0.00 C ATOM 71 C VAL A 6 4.209 5.356 -0.059 1.00 0.00 C ATOM 72 O VAL A 6 5.149 5.960 -0.586 1.00 0.00 O ATOM 73 CB VAL A 6 2.047 4.834 -1.336 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.765 3.466 -0.723 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.773 5.448 -1.894 1.00 0.00 C ATOM 0 H VAL A 6 3.402 7.329 -1.619 1.00 0.00 H new ATOM 0 HA VAL A 6 2.207 5.731 0.572 1.00 0.00 H new ATOM 0 HB VAL A 6 2.737 4.679 -2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.257 2.837 -1.454 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.705 2.997 -0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.131 3.585 0.156 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.298 4.743 -2.576 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.090 5.677 -1.075 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.016 6.365 -2.431 1.00 0.00 H new ATOM 85 N ASP A 7 4.358 4.624 1.042 1.00 0.00 N ATOM 86 CA ASP A 7 5.636 4.555 1.750 1.00 0.00 C ATOM 87 C ASP A 7 6.044 3.093 1.938 1.00 0.00 C ATOM 88 O ASP A 7 5.472 2.390 2.777 1.00 0.00 O ATOM 89 CB ASP A 7 5.603 5.364 3.042 1.00 0.00 C ATOM 90 CG ASP A 7 4.775 6.632 2.944 1.00 0.00 C ATOM 91 OD1 ASP A 7 3.544 6.577 2.808 1.00 0.00 O ATOM 92 OD2 ASP A 7 5.408 7.710 2.983 1.00 0.00 O ATOM 0 H ASP A 7 3.612 4.071 1.464 1.00 0.00 H new ATOM 0 HA ASP A 7 6.415 5.023 1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.203 4.740 3.841 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.623 5.627 3.322 1.00 0.00 H new ATOM 97 N CYS A 8 6.789 2.578 0.963 1.00 0.00 N ATOM 98 CA CYS A 8 6.879 1.133 0.751 1.00 0.00 C ATOM 99 C CYS A 8 8.316 0.739 0.436 1.00 0.00 C ATOM 100 O CYS A 8 8.567 -0.223 -0.291 1.00 0.00 O ATOM 101 CB CYS A 8 5.912 0.691 -0.345 1.00 0.00 C ATOM 102 SG CYS A 8 4.181 1.108 -0.014 1.00 0.00 S ATOM 0 H CYS A 8 7.338 3.136 0.309 1.00 0.00 H new ATOM 0 HA CYS A 8 6.587 0.617 1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.212 1.151 -1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.996 -0.388 -0.476 1.00 0.00 H new ATOM 107 N SER A 9 9.249 1.380 1.136 1.00 0.00 N ATOM 108 CA SER A 9 10.644 0.954 1.108 1.00 0.00 C ATOM 109 C SER A 9 10.911 -0.050 2.225 1.00 0.00 C ATOM 110 O SER A 9 11.472 0.287 3.268 1.00 0.00 O ATOM 111 CB SER A 9 11.594 2.139 1.175 1.00 0.00 C ATOM 112 OG SER A 9 12.943 1.719 1.288 1.00 0.00 O ATOM 0 H SER A 9 9.065 2.191 1.726 1.00 0.00 H new ATOM 0 HA SER A 9 10.831 0.459 0.155 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.476 2.752 0.281 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.335 2.766 2.028 1.00 0.00 H new ATOM 0 HG SER A 9 13.528 2.504 1.327 1.00 0.00 H new ATOM 118 N GLU A 10 10.193 -1.175 2.135 1.00 0.00 N ATOM 119 CA GLU A 10 10.254 -2.199 3.167 1.00 0.00 C ATOM 120 C GLU A 10 9.484 -3.443 2.710 1.00 0.00 C ATOM 121 O GLU A 10 9.971 -4.567 2.867 1.00 0.00 O ATOM 122 CB GLU A 10 9.646 -1.615 4.446 1.00 0.00 C ATOM 123 CG GLU A 10 10.000 -2.010 5.763 1.00 0.00 C ATOM 124 CD GLU A 10 10.753 -3.298 5.914 1.00 0.00 C ATOM 125 OE1 GLU A 10 10.373 -4.368 5.469 1.00 0.00 O ATOM 126 OE2 GLU A 10 11.868 -3.132 6.453 1.00 0.00 O ATOM 0 H GLU A 10 9.568 -1.393 1.359 1.00 0.00 H new ATOM 0 HA GLU A 10 11.285 -2.498 3.356 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.819 -0.540 4.398 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.570 -1.769 4.365 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.600 -1.214 6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.085 -2.083 6.351 1.00 0.00 H new ATOM 133 N TYR A 11 8.549 -3.202 1.790 1.00 0.00 N ATOM 134 CA TYR A 11 7.897 -4.269 1.050 1.00 0.00 C ATOM 135 C TYR A 11 8.929 -5.091 0.270 1.00 0.00 C ATOM 136 O TYR A 11 9.961 -4.540 -0.139 1.00 0.00 O ATOM 137 CB TYR A 11 6.828 -3.697 0.091 1.00 0.00 C ATOM 138 CG TYR A 11 5.618 -3.121 0.793 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.710 -1.897 1.458 1.00 0.00 C ATOM 140 CD2 TYR A 11 4.441 -3.860 0.937 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.637 -1.383 2.179 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.353 -3.356 1.649 1.00 0.00 C ATOM 143 CZ TYR A 11 3.468 -2.123 2.288 1.00 0.00 C ATOM 144 OH TYR A 11 2.441 -1.594 3.020 1.00 0.00 O ATOM 0 H TYR A 11 8.228 -2.266 1.542 1.00 0.00 H new ATOM 0 HA TYR A 11 7.400 -4.924 1.765 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.284 -2.920 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.501 -4.487 -0.585 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.633 -1.338 1.412 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.373 -4.840 0.488 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.713 -0.414 2.651 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.431 -3.915 1.705 1.00 0.00 H new ATOM 0 HH TYR A 11 1.682 -2.214 3.014 1.00 0.00 H new ATOM 154 N PRO A 12 8.594 -6.315 -0.160 1.00 0.00 N ATOM 155 CA PRO A 12 7.266 -6.900 0.063 1.00 0.00 C ATOM 156 C PRO A 12 7.171 -7.398 1.493 1.00 0.00 C ATOM 157 O PRO A 12 8.176 -7.682 2.144 1.00 0.00 O ATOM 158 CB PRO A 12 7.276 -7.869 -1.116 1.00 0.00 C ATOM 159 CG PRO A 12 8.735 -8.103 -1.472 1.00 0.00 C ATOM 160 CD PRO A 12 9.590 -7.254 -0.550 1.00 0.00 C ATOM 0 HA PRO A 12 6.359 -6.296 0.044 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.786 -8.806 -0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.732 -7.453 -1.964 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.989 -9.157 -1.362 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.920 -7.838 -2.513 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.996 -7.817 0.291 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.434 -6.790 -1.061 1.00 0.00 H new ATOM 168 N LYS A 13 5.951 -7.372 2.029 1.00 0.00 N ATOM 169 CA LYS A 13 5.708 -7.811 3.393 1.00 0.00 C ATOM 170 C LYS A 13 4.928 -9.128 3.394 1.00 0.00 C ATOM 171 O LYS A 13 4.033 -9.310 2.560 1.00 0.00 O ATOM 172 CB LYS A 13 4.928 -6.775 4.203 1.00 0.00 C ATOM 173 CG LYS A 13 3.961 -5.932 3.370 1.00 0.00 C ATOM 174 CD LYS A 13 2.660 -5.633 4.090 1.00 0.00 C ATOM 175 CE LYS A 13 2.810 -4.890 5.355 1.00 0.00 C ATOM 176 NZ LYS A 13 3.833 -3.840 5.261 1.00 0.00 N ATOM 0 H LYS A 13 5.119 -7.051 1.535 1.00 0.00 H new ATOM 0 HA LYS A 13 6.683 -7.947 3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.366 -7.288 4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.635 -6.112 4.702 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.445 -4.993 3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.742 -6.455 2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.015 -5.061 3.423 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.150 -6.574 4.296 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.855 -4.441 5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.075 -5.583 6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.682 -3.140 6.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.777 -4.264 5.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.766 -3.372 4.335 1.00 0.00 H new ATOM 257 N GLU A 19 -6.980 -5.005 2.784 1.00 0.00 N ATOM 258 CA GLU A 19 -8.275 -5.288 2.138 1.00 0.00 C ATOM 259 C GLU A 19 -8.362 -4.547 0.813 1.00 0.00 C ATOM 260 O GLU A 19 -7.422 -3.862 0.404 1.00 0.00 O ATOM 261 CB GLU A 19 -9.365 -4.837 3.114 1.00 0.00 C ATOM 262 CG GLU A 19 -10.666 -5.401 3.191 1.00 0.00 C ATOM 263 CD GLU A 19 -11.281 -5.519 4.554 1.00 0.00 C ATOM 264 OE1 GLU A 19 -11.878 -4.474 4.894 1.00 0.00 O ATOM 265 OE2 GLU A 19 -11.161 -6.492 5.278 1.00 0.00 O ATOM 0 HA GLU A 19 -8.394 -6.348 1.916 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.935 -4.935 4.111 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.509 -3.772 2.932 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -11.332 -4.801 2.570 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.630 -6.397 2.749 1.00 0.00 H new ATOM 271 N TYR A 20 -9.564 -4.538 0.239 1.00 0.00 N ATOM 272 CA TYR A 20 -9.825 -3.774 -0.969 1.00 0.00 C ATOM 273 C TYR A 20 -9.603 -2.278 -0.707 1.00 0.00 C ATOM 274 O TYR A 20 -10.071 -1.760 0.313 1.00 0.00 O ATOM 275 CB TYR A 20 -11.259 -4.010 -1.489 1.00 0.00 C ATOM 276 CG TYR A 20 -11.576 -3.244 -2.764 1.00 0.00 C ATOM 277 CD1 TYR A 20 -11.896 -1.883 -2.730 1.00 0.00 C ATOM 278 CD2 TYR A 20 -11.308 -3.823 -4.005 1.00 0.00 C ATOM 279 CE1 TYR A 20 -11.920 -1.116 -3.894 1.00 0.00 C ATOM 280 CE2 TYR A 20 -11.404 -3.090 -5.183 1.00 0.00 C ATOM 281 CZ TYR A 20 -11.717 -1.738 -5.125 1.00 0.00 C ATOM 282 OH TYR A 20 -11.806 -1.050 -6.302 1.00 0.00 O ATOM 0 H TYR A 20 -10.369 -5.053 0.595 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.129 -4.115 -1.735 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.400 -5.076 -1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.970 -3.721 -0.715 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -12.129 -1.417 -1.784 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.020 -4.863 -4.052 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.094 -0.051 -3.843 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.236 -3.569 -6.136 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.631 -1.658 -7.050 1.00 0.00 H new ATOM 292 N ARG A 21 -9.283 -1.556 -1.781 1.00 0.00 N ATOM 293 CA ARG A 21 -9.554 -0.124 -1.862 1.00 0.00 C ATOM 294 C ARG A 21 -8.998 0.434 -3.182 1.00 0.00 C ATOM 295 O ARG A 21 -8.355 -0.320 -3.920 1.00 0.00 O ATOM 296 CB ARG A 21 -8.963 0.647 -0.683 1.00 0.00 C ATOM 297 CG ARG A 21 -7.572 0.198 -0.254 1.00 0.00 C ATOM 298 CD ARG A 21 -7.297 0.544 1.169 1.00 0.00 C ATOM 299 NE ARG A 21 -8.113 -0.238 2.089 1.00 0.00 N ATOM 300 CZ ARG A 21 -8.619 0.261 3.220 1.00 0.00 C ATOM 301 NH1 ARG A 21 -8.239 1.445 3.689 1.00 0.00 N ATOM 302 NH2 ARG A 21 -9.483 -0.473 3.924 1.00 0.00 N ATOM 0 H ARG A 21 -8.833 -1.944 -2.610 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.635 0.007 -1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.923 1.705 -0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.637 0.553 0.168 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.479 -0.879 -0.391 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.824 0.667 -0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.242 0.374 1.386 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.488 1.605 1.327 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.307 -1.212 1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.545 1.995 3.183 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.641 1.803 4.555 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.749 -1.402 3.596 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.878 -0.105 4.790 1.00 0.00 H new ATOM 316 N PRO A 22 -9.548 1.545 -3.693 1.00 0.00 N ATOM 317 CA PRO A 22 -9.385 1.969 -5.091 1.00 0.00 C ATOM 318 C PRO A 22 -8.167 2.871 -5.203 1.00 0.00 C ATOM 319 O PRO A 22 -8.270 4.096 -5.069 1.00 0.00 O ATOM 320 CB PRO A 22 -10.797 2.526 -5.271 1.00 0.00 C ATOM 321 CG PRO A 22 -11.253 2.962 -3.887 1.00 0.00 C ATOM 322 CD PRO A 22 -10.231 2.462 -2.872 1.00 0.00 C ATOM 0 HA PRO A 22 -9.140 1.267 -5.888 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.800 3.366 -5.966 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -11.466 1.770 -5.682 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -11.338 4.048 -3.839 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -12.240 2.555 -3.666 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -9.585 3.256 -2.497 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -10.693 1.990 -2.005 1.00 0.00 H new ATOM 330 N LEU A 23 -7.052 2.302 -5.666 1.00 0.00 N ATOM 331 CA LEU A 23 -5.991 3.093 -6.281 1.00 0.00 C ATOM 332 C LEU A 23 -5.921 2.795 -7.783 1.00 0.00 C ATOM 333 O LEU A 23 -6.474 1.788 -8.240 1.00 0.00 O ATOM 334 CB LEU A 23 -4.673 2.797 -5.546 1.00 0.00 C ATOM 335 CG LEU A 23 -4.747 2.438 -4.083 1.00 0.00 C ATOM 336 CD1 LEU A 23 -4.145 1.062 -3.808 1.00 0.00 C ATOM 337 CD2 LEU A 23 -4.020 3.484 -3.243 1.00 0.00 C ATOM 0 H LEU A 23 -6.863 1.300 -5.626 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.193 4.160 -6.189 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.176 1.978 -6.067 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.032 3.673 -5.644 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.802 2.412 -3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.217 0.840 -2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.690 0.307 -4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.098 1.056 -4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.082 3.212 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.974 3.530 -3.545 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.484 4.459 -3.394 1.00 0.00 H new ATOM 349 N CYS A 24 -5.006 3.481 -8.462 1.00 0.00 N ATOM 350 CA CYS A 24 -4.439 2.952 -9.716 1.00 0.00 C ATOM 351 C CYS A 24 -2.921 3.081 -9.655 1.00 0.00 C ATOM 352 O CYS A 24 -2.388 4.098 -9.215 1.00 0.00 O ATOM 353 CB CYS A 24 -5.041 3.657 -10.921 1.00 0.00 C ATOM 354 SG CYS A 24 -4.610 2.950 -12.529 1.00 0.00 S ATOM 0 H CYS A 24 -4.641 4.390 -8.178 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.689 1.897 -9.830 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.126 3.651 -10.820 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.725 4.700 -10.905 1.00 0.00 H new ATOM 359 N GLY A 25 -2.248 1.942 -9.844 1.00 0.00 N ATOM 360 CA GLY A 25 -0.792 1.952 -9.942 1.00 0.00 C ATOM 361 C GLY A 25 -0.359 2.693 -11.208 1.00 0.00 C ATOM 362 O GLY A 25 -1.204 3.142 -11.987 1.00 0.00 O ATOM 0 H GLY A 25 -2.680 1.022 -9.930 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.363 2.434 -9.064 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.413 0.930 -9.961 1.00 0.00 H new ATOM 366 N SER A 26 0.911 2.508 -11.559 1.00 0.00 N ATOM 367 CA SER A 26 1.405 2.879 -12.879 1.00 0.00 C ATOM 368 C SER A 26 1.451 1.660 -13.790 1.00 0.00 C ATOM 369 O SER A 26 2.297 1.549 -14.675 1.00 0.00 O ATOM 370 CB SER A 26 2.761 3.566 -12.793 1.00 0.00 C ATOM 371 OG SER A 26 2.997 4.390 -13.921 1.00 0.00 O ATOM 0 H SER A 26 1.617 2.102 -10.945 1.00 0.00 H new ATOM 0 HA SER A 26 0.711 3.599 -13.313 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.809 4.167 -11.885 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.547 2.814 -12.719 1.00 0.00 H new ATOM 0 HG SER A 26 2.854 3.872 -14.740 1.00 0.00 H new ATOM 377 N ASP A 27 0.430 0.814 -13.663 1.00 0.00 N ATOM 378 CA ASP A 27 0.445 -0.483 -14.333 1.00 0.00 C ATOM 379 C ASP A 27 -0.772 -0.637 -15.232 1.00 0.00 C ATOM 380 O ASP A 27 -1.149 -1.743 -15.619 1.00 0.00 O ATOM 381 CB ASP A 27 0.624 -1.616 -13.321 1.00 0.00 C ATOM 382 CG ASP A 27 -0.581 -1.806 -12.419 1.00 0.00 C ATOM 383 OD1 ASP A 27 -1.429 -0.905 -12.299 1.00 0.00 O ATOM 384 OD2 ASP A 27 -0.790 -2.977 -12.023 1.00 0.00 O ATOM 0 H ASP A 27 -0.407 1.000 -13.110 1.00 0.00 H new ATOM 0 HA ASP A 27 1.310 -0.541 -14.993 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.820 -2.545 -13.856 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.501 -1.411 -12.707 1.00 0.00 H new ATOM 389 N ASN A 28 -1.449 0.487 -15.470 1.00 0.00 N ATOM 390 CA ASN A 28 -2.613 0.494 -16.346 1.00 0.00 C ATOM 391 C ASN A 28 -3.750 -0.317 -15.736 1.00 0.00 C ATOM 392 O ASN A 28 -4.703 -0.686 -16.425 1.00 0.00 O ATOM 393 CB ASN A 28 -2.245 0.082 -17.771 1.00 0.00 C ATOM 394 CG ASN A 28 -0.897 0.614 -18.220 1.00 0.00 C ATOM 395 OD1 ASN A 28 -0.554 1.817 -17.759 1.00 0.00 O flip ATOM 396 ND2 ASN A 28 -0.187 -0.035 -19.001 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.211 1.395 -15.071 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.985 1.515 -16.434 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.239 -1.006 -17.837 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.015 0.439 -18.455 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.493 -0.952 -19.326 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.703 0.348 -19.319 1.00 0.00 H new ATOM 403 N LYS A 29 -3.799 -0.293 -14.400 1.00 0.00 N ATOM 404 CA LYS A 29 -4.843 -1.009 -13.678 1.00 0.00 C ATOM 405 C LYS A 29 -4.913 -0.545 -12.229 1.00 0.00 C ATOM 406 O LYS A 29 -3.910 -0.159 -11.632 1.00 0.00 O ATOM 407 CB LYS A 29 -4.628 -2.522 -13.712 1.00 0.00 C ATOM 408 CG LYS A 29 -3.161 -2.947 -13.689 1.00 0.00 C ATOM 409 CD LYS A 29 -2.823 -3.983 -14.745 1.00 0.00 C ATOM 410 CE LYS A 29 -3.601 -5.232 -14.657 1.00 0.00 C ATOM 411 NZ LYS A 29 -3.200 -6.052 -13.505 1.00 0.00 N ATOM 0 H LYS A 29 -3.136 0.208 -13.808 1.00 0.00 H new ATOM 0 HA LYS A 29 -5.784 -0.784 -14.181 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.138 -2.969 -12.859 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.097 -2.924 -14.610 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.532 -2.069 -13.836 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.921 -3.349 -12.705 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.980 -3.542 -15.730 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.763 -4.226 -14.670 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.662 -4.993 -14.580 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.469 -5.806 -15.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.772 -6.920 -13.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.194 -6.302 -13.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.350 -5.515 -12.627 1.00 0.00 H new ATOM 425 N THR A 30 -6.065 -0.809 -11.609 1.00 0.00 N ATOM 426 CA THR A 30 -6.269 -0.461 -10.212 1.00 0.00 C ATOM 427 C THR A 30 -5.447 -1.382 -9.309 1.00 0.00 C ATOM 428 O THR A 30 -5.197 -2.537 -9.660 1.00 0.00 O ATOM 429 CB THR A 30 -7.801 -0.517 -9.808 1.00 0.00 C ATOM 430 OG1 THR A 30 -8.389 -1.600 -10.596 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.543 0.804 -10.001 1.00 0.00 C ATOM 0 H THR A 30 -6.864 -1.261 -12.054 1.00 0.00 H new ATOM 0 HA THR A 30 -5.931 0.566 -10.077 1.00 0.00 H new ATOM 0 HB THR A 30 -7.892 -0.703 -8.738 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.342 -1.680 -10.382 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.584 0.683 -9.703 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.077 1.576 -9.388 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.498 1.097 -11.050 1.00 0.00 H new ATOM 439 N TYR A 31 -5.314 -0.970 -8.050 1.00 0.00 N ATOM 440 CA TYR A 31 -4.906 -1.881 -6.985 1.00 0.00 C ATOM 441 C TYR A 31 -5.909 -1.826 -5.836 1.00 0.00 C ATOM 442 O TYR A 31 -6.202 -0.753 -5.307 1.00 0.00 O ATOM 443 CB TYR A 31 -3.484 -1.549 -6.487 1.00 0.00 C ATOM 444 CG TYR A 31 -2.381 -1.994 -7.417 1.00 0.00 C ATOM 445 CD1 TYR A 31 -1.956 -1.192 -8.480 1.00 0.00 C ATOM 446 CD2 TYR A 31 -1.850 -3.283 -7.321 1.00 0.00 C ATOM 447 CE1 TYR A 31 -0.938 -1.606 -9.337 1.00 0.00 C ATOM 448 CE2 TYR A 31 -0.807 -3.697 -8.142 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.353 -2.856 -9.150 1.00 0.00 C ATOM 450 OH TYR A 31 0.699 -3.281 -9.913 1.00 0.00 O ATOM 0 H TYR A 31 -5.483 -0.012 -7.743 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.889 -2.895 -7.386 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.406 -0.472 -6.338 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.334 -2.017 -5.514 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.426 -0.233 -8.640 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.258 -3.971 -6.595 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.606 -0.963 -10.139 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.353 -4.666 -7.997 1.00 0.00 H new ATOM 0 HH TYR A 31 0.378 -3.526 -10.806 1.00 0.00 H new ATOM 460 N GLY A 32 -6.161 -3.001 -5.257 1.00 0.00 N ATOM 461 CA GLY A 32 -7.051 -3.102 -4.110 1.00 0.00 C ATOM 462 C GLY A 32 -6.360 -2.593 -2.850 1.00 0.00 C ATOM 463 O GLY A 32 -6.643 -1.500 -2.364 1.00 0.00 O ATOM 0 H GLY A 32 -5.762 -3.888 -5.564 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.957 -2.524 -4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.357 -4.139 -3.970 1.00 0.00 H new ATOM 467 N ASN A 33 -5.619 -3.500 -2.209 1.00 0.00 N ATOM 468 CA ASN A 33 -4.921 -3.166 -0.979 1.00 0.00 C ATOM 469 C ASN A 33 -3.648 -2.372 -1.304 1.00 0.00 C ATOM 470 O ASN A 33 -2.968 -2.659 -2.287 1.00 0.00 O ATOM 471 CB ASN A 33 -4.700 -4.336 -0.045 1.00 0.00 C ATOM 472 CG ASN A 33 -5.137 -5.690 -0.560 1.00 0.00 C ATOM 473 OD1 ASN A 33 -6.341 -5.978 -0.656 1.00 0.00 O ATOM 474 ND2 ASN A 33 -4.166 -6.548 -0.875 1.00 0.00 N ATOM 0 H ASN A 33 -5.491 -4.462 -2.523 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.577 -2.522 -0.394 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.638 -4.387 0.196 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.229 -4.136 0.887 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.400 -7.483 -1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.189 -6.270 -0.781 1.00 0.00 H new ATOM 481 N LYS A 34 -3.186 -1.633 -0.297 1.00 0.00 N ATOM 482 CA LYS A 34 -1.904 -0.956 -0.377 1.00 0.00 C ATOM 483 C LYS A 34 -0.770 -1.960 -0.562 1.00 0.00 C ATOM 484 O LYS A 34 0.354 -1.583 -0.898 1.00 0.00 O ATOM 485 CB LYS A 34 -1.624 -0.116 0.872 1.00 0.00 C ATOM 486 CG LYS A 34 -0.357 0.735 0.776 1.00 0.00 C ATOM 487 CD LYS A 34 -0.294 1.832 1.821 1.00 0.00 C ATOM 488 CE LYS A 34 0.242 1.409 3.129 1.00 0.00 C ATOM 489 NZ LYS A 34 -0.697 0.545 3.857 1.00 0.00 N ATOM 0 H LYS A 34 -3.684 -1.491 0.582 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.954 -0.293 -1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.476 0.538 1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.540 -0.780 1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.515 0.090 0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.302 1.183 -0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.322 2.645 1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.297 2.233 1.967 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.182 0.878 2.981 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.465 2.290 3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.578 0.688 4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.672 0.784 3.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.506 -0.450 3.622 1.00 0.00 H new ATOM 503 N CYS A 35 -1.002 -3.173 -0.060 1.00 0.00 N ATOM 504 CA CYS A 35 0.054 -4.167 0.049 1.00 0.00 C ATOM 505 C CYS A 35 0.127 -5.017 -1.214 1.00 0.00 C ATOM 506 O CYS A 35 1.191 -5.478 -1.618 1.00 0.00 O ATOM 507 CB CYS A 35 -0.086 -5.013 1.307 1.00 0.00 C ATOM 508 SG CYS A 35 -1.649 -5.904 1.475 1.00 0.00 S ATOM 0 H CYS A 35 -1.913 -3.486 0.276 1.00 0.00 H new ATOM 0 HA CYS A 35 1.002 -3.638 0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.729 -5.737 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.038 -4.366 2.175 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.643 -6.586 2.582 1.00 0.00 H new ATOM 513 N ASN A 36 -1.011 -5.114 -1.898 1.00 0.00 N ATOM 514 CA ASN A 36 -1.053 -5.682 -3.235 1.00 0.00 C ATOM 515 C ASN A 36 -0.585 -4.653 -4.264 1.00 0.00 C ATOM 516 O ASN A 36 0.123 -4.997 -5.214 1.00 0.00 O ATOM 517 CB ASN A 36 -2.414 -6.297 -3.548 1.00 0.00 C ATOM 518 CG ASN A 36 -2.413 -7.814 -3.494 1.00 0.00 C ATOM 519 OD1 ASN A 36 -2.340 -8.361 -2.281 1.00 0.00 O flip ATOM 520 ND2 ASN A 36 -2.428 -8.485 -4.536 1.00 0.00 N flip ATOM 0 H ASN A 36 -1.916 -4.805 -1.544 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.352 -6.515 -3.288 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.149 -5.915 -2.839 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.731 -5.976 -4.540 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.485 -8.019 -5.442 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.383 -9.503 -4.488 1.00 0.00 H new ATOM 527 N PHE A 37 -0.731 -3.384 -3.901 1.00 0.00 N ATOM 528 CA PHE A 37 -0.038 -2.299 -4.602 1.00 0.00 C ATOM 529 C PHE A 37 1.471 -2.481 -4.464 1.00 0.00 C ATOM 530 O PHE A 37 2.187 -2.518 -5.472 1.00 0.00 O ATOM 531 CB PHE A 37 -0.459 -0.903 -4.095 1.00 0.00 C ATOM 532 CG PHE A 37 0.270 0.236 -4.752 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.271 0.276 -6.149 1.00 0.00 C ATOM 534 CD2 PHE A 37 1.054 1.148 -4.041 1.00 0.00 C ATOM 535 CE1 PHE A 37 1.035 1.207 -6.835 1.00 0.00 C ATOM 536 CE2 PHE A 37 1.857 2.073 -4.715 1.00 0.00 C ATOM 537 CZ PHE A 37 1.902 2.040 -6.122 1.00 0.00 C ATOM 0 H PHE A 37 -1.321 -3.077 -3.127 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.323 -2.352 -5.653 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.529 -0.777 -4.258 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.292 -0.854 -3.019 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.332 -0.429 -6.702 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.040 1.138 -2.961 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.961 1.288 -7.909 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.434 2.802 -4.165 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.609 2.661 -6.652 1.00 0.00 H new ATOM 547 N CYS A 38 1.966 -2.273 -3.246 1.00 0.00 N ATOM 548 CA CYS A 38 3.392 -2.071 -3.021 1.00 0.00 C ATOM 549 C CYS A 38 4.181 -3.336 -3.304 1.00 0.00 C ATOM 550 O CYS A 38 5.405 -3.307 -3.448 1.00 0.00 O ATOM 551 CB CYS A 38 3.653 -1.544 -1.609 1.00 0.00 C ATOM 552 SG CYS A 38 2.979 0.108 -1.303 1.00 0.00 S ATOM 0 H CYS A 38 1.398 -2.240 -2.399 1.00 0.00 H new ATOM 0 HA CYS A 38 3.739 -1.314 -3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.224 -2.240 -0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.728 -1.525 -1.433 1.00 0.00 H new ATOM 557 N ASN A 39 3.508 -4.481 -3.174 1.00 0.00 N ATOM 558 CA ASN A 39 4.104 -5.747 -3.600 1.00 0.00 C ATOM 559 C ASN A 39 4.309 -5.738 -5.114 1.00 0.00 C ATOM 560 O ASN A 39 5.376 -6.109 -5.607 1.00 0.00 O ATOM 561 CB ASN A 39 3.313 -6.941 -3.083 1.00 0.00 C ATOM 562 CG ASN A 39 3.441 -7.145 -1.584 1.00 0.00 C ATOM 563 OD1 ASN A 39 4.474 -6.810 -0.985 1.00 0.00 O ATOM 564 ND2 ASN A 39 2.392 -7.692 -0.970 1.00 0.00 N ATOM 0 H ASN A 39 2.568 -4.558 -2.785 1.00 0.00 H new ATOM 0 HA ASN A 39 5.091 -5.856 -3.151 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.261 -6.808 -3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.652 -7.841 -3.595 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.417 -7.852 0.037 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.564 -7.951 -1.507 1.00 0.00 H new ATOM 571 N ALA A 40 3.438 -4.981 -5.785 1.00 0.00 N ATOM 572 CA ALA A 40 3.571 -4.760 -7.218 1.00 0.00 C ATOM 573 C ALA A 40 4.702 -3.780 -7.502 1.00 0.00 C ATOM 574 O ALA A 40 5.440 -3.922 -8.475 1.00 0.00 O ATOM 575 CB ALA A 40 2.251 -4.263 -7.800 1.00 0.00 C ATOM 0 H ALA A 40 2.638 -4.515 -5.357 1.00 0.00 H new ATOM 0 HA ALA A 40 3.819 -5.706 -7.700 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.364 -4.102 -8.872 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.473 -5.006 -7.625 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.972 -3.325 -7.319 1.00 0.00 H new ATOM 581 N VAL A 41 4.879 -2.834 -6.583 1.00 0.00 N ATOM 582 CA VAL A 41 5.985 -1.889 -6.674 1.00 0.00 C ATOM 583 C VAL A 41 7.317 -2.625 -6.581 1.00 0.00 C ATOM 584 O VAL A 41 8.215 -2.408 -7.397 1.00 0.00 O ATOM 585 CB VAL A 41 5.823 -0.773 -5.622 1.00 0.00 C ATOM 586 CG1 VAL A 41 7.001 0.194 -5.609 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.511 -0.023 -5.797 1.00 0.00 C ATOM 0 H VAL A 41 4.274 -2.703 -5.772 1.00 0.00 H new ATOM 0 HA VAL A 41 5.973 -1.397 -7.647 1.00 0.00 H new ATOM 0 HB VAL A 41 5.804 -1.270 -4.652 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.835 0.959 -4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.917 -0.351 -5.380 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.095 0.667 -6.587 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.433 0.755 -5.038 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.481 0.432 -6.787 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.678 -0.718 -5.691 1.00 0.00 H new ATOM 597 N VAL A 42 7.514 -3.307 -5.457 1.00 0.00 N ATOM 598 CA VAL A 42 8.816 -3.873 -5.127 1.00 0.00 C ATOM 599 C VAL A 42 9.206 -4.932 -6.155 1.00 0.00 C ATOM 600 O VAL A 42 10.294 -4.877 -6.731 1.00 0.00 O ATOM 601 CB VAL A 42 8.825 -4.393 -3.676 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.887 -3.266 -2.650 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.647 -5.312 -3.400 1.00 0.00 C ATOM 0 H VAL A 42 6.789 -3.481 -4.761 1.00 0.00 H new ATOM 0 HA VAL A 42 9.579 -3.097 -5.177 1.00 0.00 H new ATOM 0 HB VAL A 42 9.740 -4.975 -3.568 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.891 -3.689 -1.645 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.796 -2.685 -2.803 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.018 -2.618 -2.768 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.689 -5.657 -2.367 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.716 -4.769 -3.563 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.690 -6.170 -4.071 1.00 0.00 H new ATOM 613 N GLU A 43 8.176 -5.633 -6.640 1.00 0.00 N ATOM 614 CA GLU A 43 8.363 -6.605 -7.709 1.00 0.00 C ATOM 615 C GLU A 43 8.818 -5.909 -8.988 1.00 0.00 C ATOM 616 O GLU A 43 9.441 -6.524 -9.854 1.00 0.00 O ATOM 617 CB GLU A 43 7.025 -7.326 -7.914 1.00 0.00 C ATOM 618 CG GLU A 43 6.546 -8.385 -7.099 1.00 0.00 C ATOM 619 CD GLU A 43 7.210 -8.580 -5.769 1.00 0.00 C ATOM 620 OE1 GLU A 43 7.299 -7.715 -4.914 1.00 0.00 O ATOM 621 OE2 GLU A 43 7.687 -9.728 -5.642 1.00 0.00 O ATOM 0 H GLU A 43 7.215 -5.543 -6.310 1.00 0.00 H new ATOM 0 HA GLU A 43 9.138 -7.325 -7.446 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.258 -6.552 -7.884 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.045 -7.715 -8.932 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.482 -8.223 -6.925 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.639 -9.313 -7.662 1.00 0.00 H new ATOM 628 N SER A 44 8.277 -4.713 -9.204 1.00 0.00 N ATOM 629 CA SER A 44 8.521 -3.978 -10.435 1.00 0.00 C ATOM 630 C SER A 44 9.951 -3.445 -10.463 1.00 0.00 C ATOM 631 O SER A 44 10.573 -3.353 -11.520 1.00 0.00 O ATOM 632 CB SER A 44 7.508 -2.859 -10.635 1.00 0.00 C ATOM 633 OG SER A 44 7.835 -1.711 -9.874 1.00 0.00 O ATOM 0 H SER A 44 7.667 -4.235 -8.541 1.00 0.00 H new ATOM 0 HA SER A 44 8.397 -4.670 -11.268 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.463 -2.594 -11.691 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.516 -3.212 -10.352 1.00 0.00 H new ATOM 0 HG SER A 44 7.775 -1.923 -8.919 1.00 0.00 H new ATOM 639 N ASN A 45 10.548 -3.380 -9.272 1.00 0.00 N ATOM 640 CA ASN A 45 11.931 -2.950 -9.141 1.00 0.00 C ATOM 641 C ASN A 45 12.056 -1.461 -9.450 1.00 0.00 C ATOM 642 O ASN A 45 13.152 -0.965 -9.718 1.00 0.00 O ATOM 643 CB ASN A 45 12.879 -3.837 -9.943 1.00 0.00 C ATOM 644 CG ASN A 45 14.102 -4.273 -9.158 1.00 0.00 C ATOM 645 OD1 ASN A 45 14.180 -5.420 -8.694 1.00 0.00 O ATOM 646 ND2 ASN A 45 15.026 -3.339 -8.939 1.00 0.00 N ATOM 0 H ASN A 45 10.094 -3.620 -8.391 1.00 0.00 H new ATOM 0 HA ASN A 45 12.245 -3.075 -8.105 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.339 -4.721 -10.281 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.201 -3.299 -10.835 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.843 -3.554 -8.367 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.917 -2.409 -9.343 1.00 0.00 H new ATOM 653 N GLY A 46 10.986 -0.728 -9.157 1.00 0.00 N ATOM 654 CA GLY A 46 11.039 0.729 -9.147 1.00 0.00 C ATOM 655 C GLY A 46 10.704 1.283 -10.528 1.00 0.00 C ATOM 656 O GLY A 46 11.223 2.325 -10.932 1.00 0.00 O ATOM 0 H GLY A 46 10.073 -1.119 -8.924 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.336 1.120 -8.411 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.033 1.061 -8.846 1.00 0.00 H new ATOM 660 N THR A 47 9.658 0.721 -11.127 1.00 0.00 N ATOM 661 CA THR A 47 9.103 1.258 -12.359 1.00 0.00 C ATOM 662 C THR A 47 7.676 1.753 -12.132 1.00 0.00 C ATOM 663 O THR A 47 7.188 2.617 -12.864 1.00 0.00 O ATOM 664 CB THR A 47 9.142 0.191 -13.533 1.00 0.00 C ATOM 665 OG1 THR A 47 9.034 0.914 -14.781 1.00 0.00 O ATOM 666 CG2 THR A 47 8.123 -0.939 -13.379 1.00 0.00 C ATOM 0 H THR A 47 9.179 -0.108 -10.776 1.00 0.00 H new ATOM 0 HA THR A 47 9.724 2.102 -12.660 1.00 0.00 H new ATOM 0 HB THR A 47 10.090 -0.346 -13.505 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.057 0.281 -15.529 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.212 -1.627 -14.220 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.313 -1.476 -12.450 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.117 -0.521 -13.357 1.00 0.00 H new ATOM 674 N LEU A 48 6.942 1.013 -11.305 1.00 0.00 N ATOM 675 CA LEU A 48 5.492 1.155 -11.236 1.00 0.00 C ATOM 676 C LEU A 48 5.116 2.436 -10.506 1.00 0.00 C ATOM 677 O LEU A 48 4.998 3.504 -11.110 1.00 0.00 O ATOM 678 CB LEU A 48 4.927 -0.124 -10.592 1.00 0.00 C ATOM 679 CG LEU A 48 3.475 -0.096 -10.165 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.745 -1.363 -10.597 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.391 0.058 -8.650 1.00 0.00 C ATOM 0 H LEU A 48 7.328 0.310 -10.674 1.00 0.00 H new ATOM 0 HA LEU A 48 5.049 1.256 -12.227 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.056 -0.944 -11.298 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.533 -0.358 -9.717 1.00 0.00 H new ATOM 0 HG LEU A 48 2.993 0.753 -10.650 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.705 -1.311 -10.275 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.785 -1.454 -11.682 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.223 -2.231 -10.143 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.345 0.078 -8.344 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.893 -0.782 -8.170 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.874 0.988 -8.351 1.00 0.00 H new ATOM 693 N THR A 49 5.116 2.357 -9.179 1.00 0.00 N ATOM 694 CA THR A 49 4.772 3.501 -8.349 1.00 0.00 C ATOM 695 C THR A 49 3.334 3.940 -8.620 1.00 0.00 C ATOM 696 O THR A 49 2.674 3.408 -9.514 1.00 0.00 O ATOM 697 CB THR A 49 5.773 4.711 -8.577 1.00 0.00 C ATOM 698 OG1 THR A 49 7.022 4.157 -9.053 1.00 0.00 O ATOM 699 CG2 THR A 49 5.922 5.631 -7.367 1.00 0.00 C ATOM 0 H THR A 49 5.351 1.512 -8.658 1.00 0.00 H new ATOM 0 HA THR A 49 4.858 3.193 -7.307 1.00 0.00 H new ATOM 0 HB THR A 49 5.364 5.385 -9.330 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.664 4.881 -9.206 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.622 6.432 -7.603 1.00 0.00 H new ATOM 0 HG22 THR A 49 4.952 6.060 -7.114 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.298 5.059 -6.519 1.00 0.00 H new ATOM 707 N LEU A 50 2.788 4.709 -7.681 1.00 0.00 N ATOM 708 CA LEU A 50 1.350 4.954 -7.640 1.00 0.00 C ATOM 709 C LEU A 50 0.983 6.090 -8.593 1.00 0.00 C ATOM 710 O LEU A 50 1.376 7.239 -8.382 1.00 0.00 O ATOM 711 CB LEU A 50 0.953 5.205 -6.180 1.00 0.00 C ATOM 712 CG LEU A 50 -0.365 5.915 -5.923 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.520 4.925 -5.870 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.266 6.680 -4.608 1.00 0.00 C ATOM 0 H LEU A 50 3.317 5.171 -6.942 1.00 0.00 H new ATOM 0 HA LEU A 50 0.783 4.091 -7.990 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.921 4.242 -5.670 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.746 5.788 -5.711 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.560 6.608 -6.742 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.451 5.461 -5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.589 4.395 -6.820 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.348 4.208 -5.067 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.208 7.194 -4.414 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.059 5.983 -3.796 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.540 7.411 -4.672 1.00 0.00 H new ATOM 726 N SER A 51 -0.064 5.830 -9.381 1.00 0.00 N ATOM 727 CA SER A 51 -0.611 6.844 -10.271 1.00 0.00 C ATOM 728 C SER A 51 -1.478 7.827 -9.492 1.00 0.00 C ATOM 729 O SER A 51 -1.299 9.042 -9.583 1.00 0.00 O ATOM 730 CB SER A 51 -1.385 6.214 -11.423 1.00 0.00 C ATOM 731 OG SER A 51 -1.855 7.193 -12.329 1.00 0.00 O ATOM 0 H SER A 51 -0.544 4.930 -9.417 1.00 0.00 H new ATOM 0 HA SER A 51 0.222 7.397 -10.706 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.744 5.507 -11.950 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.228 5.647 -11.029 1.00 0.00 H new ATOM 0 HG SER A 51 -2.736 7.509 -12.040 1.00 0.00 H new ATOM 737 N HIS A 52 -2.244 7.282 -8.551 1.00 0.00 N ATOM 738 CA HIS A 52 -3.073 8.097 -7.676 1.00 0.00 C ATOM 739 C HIS A 52 -3.775 7.214 -6.643 1.00 0.00 C ATOM 740 O HIS A 52 -3.908 6.005 -6.850 1.00 0.00 O ATOM 741 CB HIS A 52 -4.146 8.928 -8.427 1.00 0.00 C ATOM 742 CG HIS A 52 -4.928 8.105 -9.404 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.498 7.162 -10.279 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.281 8.221 -9.606 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.579 6.777 -11.028 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -6.643 7.410 -10.588 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.306 6.279 -8.377 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.393 8.801 -7.196 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.829 9.373 -7.703 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.661 9.749 -8.955 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.944 8.870 -9.053 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.560 6.070 -11.845 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.592 7.295 -10.944 1.00 0.00 H new ATOM 755 N PHE A 53 -4.472 7.866 -5.717 1.00 0.00 N ATOM 756 CA PHE A 53 -5.465 7.183 -4.890 1.00 0.00 C ATOM 757 C PHE A 53 -6.863 7.411 -5.455 1.00 0.00 C ATOM 758 O PHE A 53 -7.559 8.353 -5.070 1.00 0.00 O ATOM 759 CB PHE A 53 -5.436 7.609 -3.404 1.00 0.00 C ATOM 760 CG PHE A 53 -4.106 7.348 -2.756 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.955 8.080 -3.044 1.00 0.00 C ATOM 762 CD2 PHE A 53 -4.053 6.336 -1.792 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.781 7.876 -2.311 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.895 6.109 -1.063 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.779 6.921 -1.279 1.00 0.00 C ATOM 0 H PHE A 53 -4.369 8.862 -5.520 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.206 6.125 -4.919 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.671 8.671 -3.329 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.213 7.072 -2.860 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.970 8.810 -3.839 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.925 5.724 -1.613 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.890 8.443 -2.534 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.857 5.312 -0.335 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.908 6.814 -0.649 1.00 0.00 H new ATOM 775 N GLY A 54 -7.118 6.761 -6.595 1.00 0.00 N ATOM 776 CA GLY A 54 -8.423 6.858 -7.236 1.00 0.00 C ATOM 777 C GLY A 54 -8.814 5.515 -7.844 1.00 0.00 C ATOM 778 O GLY A 54 -8.140 4.505 -7.632 1.00 0.00 O ATOM 0 H GLY A 54 -6.445 6.171 -7.084 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.172 7.167 -6.507 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.399 7.623 -8.012 1.00 0.00 H new ATOM 782 N LYS A 55 -9.707 5.584 -8.833 1.00 0.00 N ATOM 783 CA LYS A 55 -10.190 4.378 -9.491 1.00 0.00 C ATOM 784 C LYS A 55 -9.837 4.419 -10.983 1.00 0.00 C ATOM 785 O LYS A 55 -10.441 3.684 -11.778 1.00 0.00 O ATOM 786 CB LYS A 55 -11.696 4.203 -9.336 1.00 0.00 C ATOM 787 CG LYS A 55 -12.157 3.952 -7.900 1.00 0.00 C ATOM 788 CD LYS A 55 -13.611 4.313 -7.668 1.00 0.00 C ATOM 789 CE LYS A 55 -14.561 3.681 -8.602 1.00 0.00 C ATOM 790 NZ LYS A 55 -14.263 2.259 -8.817 1.00 0.00 N ATOM 0 H LYS A 55 -10.104 6.453 -9.190 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.702 3.530 -9.011 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -12.194 5.096 -9.714 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -12.019 3.369 -9.960 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.007 2.900 -7.656 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.533 4.530 -7.219 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.883 4.033 -6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.718 5.395 -7.740 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.574 3.784 -8.212 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.532 4.205 -9.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.148 1.741 -8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.637 2.156 -9.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.793 1.872 -7.974 1.00 0.00 H new ATOM 804 N CYS A 56 -8.622 4.895 -11.256 1.00 0.00 N ATOM 805 CA CYS A 56 -7.921 4.565 -12.499 1.00 0.00 C ATOM 806 C CYS A 56 -8.661 5.158 -13.692 1.00 0.00 C ATOM 807 O CYS A 56 -8.108 5.193 -14.802 1.00 0.00 O ATOM 808 CB CYS A 56 -7.744 3.056 -12.636 1.00 0.00 C ATOM 809 SG CYS A 56 -6.293 2.540 -13.579 1.00 0.00 S ATOM 810 OXT CYS A 56 -9.731 5.759 -13.514 1.00 0.00 O ATOM 0 H CYS A 56 -8.101 5.512 -10.632 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.924 5.005 -12.471 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.684 2.620 -11.639 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.633 2.643 -13.112 1.00 0.00 H new