USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 335 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 33 THR OG1 : rot 115:sc= -0.0184 USER MOD Set 1.2: A 35 THR OG1 : rot 99:sc= 1.15 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -4.67! C(o=-3.5!,f=-1.5!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ -126:sc= -2.9! (180deg=-7.18!) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: A 40 HIS : no HD1:sc= -13.3! C(o=-16!,f=-20!) USER MOD Set 3.1: A 17 SER OG : rot 14:sc=-0.00358! USER MOD Set 3.2: A 31 HIS : no HD1:sc= -0.0425 X(o=-0.046,f=-0.018) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc=-0.000828 K(o=-0.00083,f=-2.5!) USER MOD Single : A 34 ASN : amide:sc= -0.829 K(o=-0.83,f=-2.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -63:sc= 0.338 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.118 11.185 -6.605 1.00 0.00 N ATOM 2 CA GLY A 1 -18.251 10.469 -6.045 1.00 0.00 C ATOM 3 C GLY A 1 -18.838 9.464 -7.016 1.00 0.00 C ATOM 4 O GLY A 1 -19.693 9.806 -7.833 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.752 11.860 -5.903 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.370 10.508 -6.857 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.420 11.701 -7.456 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.938 9.953 -5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.022 11.183 -5.756 1.00 0.00 H new ATOM 8 N SER A 2 -18.378 8.220 -6.927 1.00 0.00 N ATOM 9 CA SER A 2 -18.859 7.162 -7.809 1.00 0.00 C ATOM 10 C SER A 2 -18.315 5.805 -7.376 1.00 0.00 C ATOM 11 O SER A 2 -17.273 5.720 -6.726 1.00 0.00 O ATOM 12 CB SER A 2 -18.452 7.450 -9.255 1.00 0.00 C ATOM 13 OG SER A 2 -19.044 6.520 -10.145 1.00 0.00 O ATOM 0 H SER A 2 -17.673 7.920 -6.254 1.00 0.00 H new ATOM 0 HA SER A 2 -19.947 7.135 -7.744 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.754 8.461 -9.527 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.367 7.406 -9.347 1.00 0.00 H new ATOM 0 HG SER A 2 -18.770 6.726 -11.063 1.00 0.00 H new ATOM 19 N SER A 3 -19.028 4.745 -7.740 1.00 0.00 N ATOM 20 CA SER A 3 -18.619 3.390 -7.387 1.00 0.00 C ATOM 21 C SER A 3 -17.161 3.146 -7.765 1.00 0.00 C ATOM 22 O SER A 3 -16.700 3.582 -8.819 1.00 0.00 O ATOM 23 CB SER A 3 -19.517 2.366 -8.085 1.00 0.00 C ATOM 24 OG SER A 3 -20.806 2.334 -7.497 1.00 0.00 O ATOM 0 H SER A 3 -19.892 4.798 -8.279 1.00 0.00 H new ATOM 0 HA SER A 3 -18.720 3.276 -6.308 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.602 2.614 -9.143 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.062 1.377 -8.025 1.00 0.00 H new ATOM 0 HG SER A 3 -21.361 1.673 -7.962 1.00 0.00 H new ATOM 30 N GLY A 4 -16.440 2.445 -6.895 1.00 0.00 N ATOM 31 CA GLY A 4 -15.042 2.154 -7.154 1.00 0.00 C ATOM 32 C GLY A 4 -14.794 0.681 -7.408 1.00 0.00 C ATOM 33 O GLY A 4 -15.650 -0.157 -7.126 1.00 0.00 O ATOM 0 H GLY A 4 -16.799 2.074 -6.016 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.708 2.730 -8.017 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.443 2.479 -6.303 1.00 0.00 H new ATOM 37 N SER A 5 -13.620 0.365 -7.946 1.00 0.00 N ATOM 38 CA SER A 5 -13.263 -1.017 -8.244 1.00 0.00 C ATOM 39 C SER A 5 -12.544 -1.660 -7.061 1.00 0.00 C ATOM 40 O SER A 5 -12.294 -1.011 -6.044 1.00 0.00 O ATOM 41 CB SER A 5 -12.378 -1.080 -9.489 1.00 0.00 C ATOM 42 OG SER A 5 -13.159 -1.206 -10.665 1.00 0.00 O ATOM 0 H SER A 5 -12.900 1.047 -8.184 1.00 0.00 H new ATOM 0 HA SER A 5 -14.182 -1.571 -8.432 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.766 -0.180 -9.550 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.694 -1.925 -9.411 1.00 0.00 H new ATOM 0 HG SER A 5 -12.569 -1.242 -11.447 1.00 0.00 H new ATOM 48 N SER A 6 -12.212 -2.939 -7.202 1.00 0.00 N ATOM 49 CA SER A 6 -11.525 -3.671 -6.145 1.00 0.00 C ATOM 50 C SER A 6 -10.131 -4.098 -6.597 1.00 0.00 C ATOM 51 O SER A 6 -9.970 -4.722 -7.645 1.00 0.00 O ATOM 52 CB SER A 6 -12.338 -4.901 -5.736 1.00 0.00 C ATOM 53 OG SER A 6 -11.600 -5.729 -4.854 1.00 0.00 O ATOM 0 H SER A 6 -12.408 -3.490 -8.038 1.00 0.00 H new ATOM 0 HA SER A 6 -11.423 -3.008 -5.286 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.264 -4.586 -5.255 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.618 -5.468 -6.624 1.00 0.00 H new ATOM 0 HG SER A 6 -12.141 -6.507 -4.606 1.00 0.00 H new ATOM 59 N GLY A 7 -9.126 -3.754 -5.798 1.00 0.00 N ATOM 60 CA GLY A 7 -7.758 -4.108 -6.132 1.00 0.00 C ATOM 61 C GLY A 7 -7.474 -5.582 -5.926 1.00 0.00 C ATOM 62 O GLY A 7 -8.340 -6.425 -6.161 1.00 0.00 O ATOM 0 H GLY A 7 -9.234 -3.237 -4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.561 -3.845 -7.171 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.074 -3.520 -5.520 1.00 0.00 H new ATOM 66 N GLU A 8 -6.259 -5.894 -5.488 1.00 0.00 N ATOM 67 CA GLU A 8 -5.863 -7.278 -5.255 1.00 0.00 C ATOM 68 C GLU A 8 -5.428 -7.482 -3.807 1.00 0.00 C ATOM 69 O GLU A 8 -5.035 -8.581 -3.415 1.00 0.00 O ATOM 70 CB GLU A 8 -4.729 -7.675 -6.201 1.00 0.00 C ATOM 71 CG GLU A 8 -3.609 -6.650 -6.272 1.00 0.00 C ATOM 72 CD GLU A 8 -3.867 -5.574 -7.310 1.00 0.00 C ATOM 73 OE1 GLU A 8 -3.586 -5.822 -8.501 1.00 0.00 O ATOM 74 OE2 GLU A 8 -4.347 -4.487 -6.931 1.00 0.00 O ATOM 0 H GLU A 8 -5.532 -5.208 -5.287 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.727 -7.914 -5.450 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.316 -8.631 -5.878 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.137 -7.825 -7.201 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.485 -6.184 -5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.672 -7.157 -6.504 1.00 0.00 H new ATOM 81 N ASP A 9 -5.498 -6.415 -3.017 1.00 0.00 N ATOM 82 CA ASP A 9 -5.112 -6.477 -1.613 1.00 0.00 C ATOM 83 C ASP A 9 -3.948 -7.442 -1.411 1.00 0.00 C ATOM 84 O ASP A 9 -3.936 -8.227 -0.463 1.00 0.00 O ATOM 85 CB ASP A 9 -6.301 -6.905 -0.753 1.00 0.00 C ATOM 86 CG ASP A 9 -6.056 -6.685 0.727 1.00 0.00 C ATOM 87 OD1 ASP A 9 -5.187 -5.854 1.067 1.00 0.00 O ATOM 88 OD2 ASP A 9 -6.732 -7.343 1.545 1.00 0.00 O ATOM 0 H ASP A 9 -5.819 -5.497 -3.326 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.792 -5.481 -1.306 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.186 -6.347 -1.058 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.513 -7.959 -0.930 1.00 0.00 H new ATOM 93 N LEU A 10 -2.971 -7.378 -2.309 1.00 0.00 N ATOM 94 CA LEU A 10 -1.802 -8.247 -2.231 1.00 0.00 C ATOM 95 C LEU A 10 -1.386 -8.471 -0.780 1.00 0.00 C ATOM 96 O LEU A 10 -1.668 -7.663 0.104 1.00 0.00 O ATOM 97 CB LEU A 10 -0.638 -7.643 -3.018 1.00 0.00 C ATOM 98 CG LEU A 10 -0.685 -7.832 -4.535 1.00 0.00 C ATOM 99 CD1 LEU A 10 0.640 -7.430 -5.164 1.00 0.00 C ATOM 100 CD2 LEU A 10 -1.027 -9.274 -4.882 1.00 0.00 C ATOM 0 H LEU A 10 -2.965 -6.733 -3.100 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.067 -9.210 -2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.598 -6.575 -2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.290 -8.077 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.466 -7.187 -4.939 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.588 -7.571 -6.244 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.844 -6.382 -4.944 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.439 -8.048 -4.755 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.056 -9.390 -5.965 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.269 -9.938 -4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.001 -9.528 -4.463 1.00 0.00 H new ATOM 112 N PRO A 11 -0.698 -9.595 -0.528 1.00 0.00 N ATOM 113 CA PRO A 11 -0.226 -9.951 0.813 1.00 0.00 C ATOM 114 C PRO A 11 0.897 -9.038 1.293 1.00 0.00 C ATOM 115 O PRO A 11 2.076 -9.370 1.166 1.00 0.00 O ATOM 116 CB PRO A 11 0.284 -11.383 0.641 1.00 0.00 C ATOM 117 CG PRO A 11 0.644 -11.486 -0.800 1.00 0.00 C ATOM 118 CD PRO A 11 -0.327 -10.605 -1.534 1.00 0.00 C ATOM 0 HA PRO A 11 -1.012 -9.852 1.562 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.146 -11.575 1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.481 -12.111 0.911 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.671 -11.161 -0.970 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.574 -12.517 -1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.129 -10.149 -2.413 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.195 -11.165 -1.880 1.00 0.00 H new ATOM 126 N LEU A 12 0.524 -7.889 1.845 1.00 0.00 N ATOM 127 CA LEU A 12 1.502 -6.928 2.346 1.00 0.00 C ATOM 128 C LEU A 12 2.530 -7.613 3.240 1.00 0.00 C ATOM 129 O LEU A 12 2.227 -8.565 3.959 1.00 0.00 O ATOM 130 CB LEU A 12 0.799 -5.811 3.119 1.00 0.00 C ATOM 131 CG LEU A 12 -0.020 -4.827 2.282 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.954 -4.019 3.171 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.900 -3.905 1.494 1.00 0.00 C ATOM 0 H LEU A 12 -0.448 -7.600 1.957 1.00 0.00 H new ATOM 0 HA LEU A 12 2.022 -6.497 1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.138 -6.267 3.856 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.552 -5.248 3.670 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.625 -5.395 1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.529 -3.324 2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.635 -4.693 3.691 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.368 -3.460 3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.301 -3.211 0.904 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.531 -3.344 2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.528 -4.499 0.829 1.00 0.00 H new ATOM 145 N PRO A 13 3.776 -7.117 3.197 1.00 0.00 N ATOM 146 CA PRO A 13 4.873 -7.664 4.000 1.00 0.00 C ATOM 147 C PRO A 13 4.704 -7.374 5.488 1.00 0.00 C ATOM 148 O PRO A 13 3.856 -6.582 5.897 1.00 0.00 O ATOM 149 CB PRO A 13 6.107 -6.943 3.452 1.00 0.00 C ATOM 150 CG PRO A 13 5.582 -5.669 2.887 1.00 0.00 C ATOM 151 CD PRO A 13 4.208 -5.984 2.362 1.00 0.00 C ATOM 0 HA PRO A 13 4.929 -8.750 3.927 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.838 -6.756 4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.607 -7.539 2.688 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.539 -4.892 3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.229 -5.299 2.091 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.535 -5.132 2.461 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.233 -6.250 1.305 1.00 0.00 H new ATOM 159 N PRO A 14 5.529 -8.031 6.317 1.00 0.00 N ATOM 160 CA PRO A 14 5.490 -7.859 7.772 1.00 0.00 C ATOM 161 C PRO A 14 5.989 -6.485 8.206 1.00 0.00 C ATOM 162 O PRO A 14 7.183 -6.199 8.146 1.00 0.00 O ATOM 163 CB PRO A 14 6.430 -8.954 8.283 1.00 0.00 C ATOM 164 CG PRO A 14 7.363 -9.213 7.152 1.00 0.00 C ATOM 165 CD PRO A 14 6.564 -8.991 5.897 1.00 0.00 C ATOM 0 HA PRO A 14 4.476 -7.931 8.164 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.968 -8.629 9.173 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.878 -9.854 8.555 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.221 -8.542 7.192 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.752 -10.230 7.192 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.181 -8.590 5.093 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.126 -9.919 5.530 1.00 0.00 H new ATOM 173 N GLY A 15 5.063 -5.638 8.647 1.00 0.00 N ATOM 174 CA GLY A 15 5.428 -4.303 9.085 1.00 0.00 C ATOM 175 C GLY A 15 4.665 -3.221 8.347 1.00 0.00 C ATOM 176 O GLY A 15 4.655 -2.063 8.767 1.00 0.00 O ATOM 0 H GLY A 15 4.068 -5.852 8.709 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.239 -4.211 10.155 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.498 -4.155 8.936 1.00 0.00 H new ATOM 180 N TRP A 16 4.028 -3.597 7.244 1.00 0.00 N ATOM 181 CA TRP A 16 3.261 -2.648 6.444 1.00 0.00 C ATOM 182 C TRP A 16 1.784 -2.689 6.819 1.00 0.00 C ATOM 183 O TRP A 16 1.283 -3.708 7.296 1.00 0.00 O ATOM 184 CB TRP A 16 3.431 -2.951 4.955 1.00 0.00 C ATOM 185 CG TRP A 16 4.752 -2.508 4.405 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.989 -2.925 4.808 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.969 -1.561 3.353 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.961 -2.294 4.070 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.361 -1.453 3.170 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.122 -0.796 2.547 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.924 -0.609 2.215 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.681 0.040 1.599 1.00 0.00 C ATOM 193 CH2 TRP A 16 6.070 0.128 1.440 1.00 0.00 C ATOM 0 H TRP A 16 4.027 -4.551 6.883 1.00 0.00 H new ATOM 0 HA TRP A 16 3.641 -1.647 6.649 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.320 -4.024 4.795 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.632 -2.462 4.399 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.175 -3.645 5.591 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.966 -2.430 4.175 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.050 -0.857 2.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.995 -0.539 2.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.036 0.636 0.970 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.475 0.791 0.690 1.00 0.00 H new ATOM 204 N SER A 17 1.090 -1.576 6.602 1.00 0.00 N ATOM 205 CA SER A 17 -0.329 -1.484 6.920 1.00 0.00 C ATOM 206 C SER A 17 -1.022 -0.463 6.025 1.00 0.00 C ATOM 207 O SER A 17 -0.622 0.701 5.966 1.00 0.00 O ATOM 208 CB SER A 17 -0.520 -1.105 8.390 1.00 0.00 C ATOM 209 OG SER A 17 -0.442 0.298 8.569 1.00 0.00 O ATOM 0 H SER A 17 1.489 -0.725 6.207 1.00 0.00 H new ATOM 0 HA SER A 17 -0.780 -2.460 6.742 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.487 -1.466 8.739 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.241 -1.595 8.997 1.00 0.00 H new ATOM 0 HG SER A 17 -0.503 0.743 7.698 1.00 0.00 H new ATOM 215 N VAL A 18 -2.065 -0.904 5.330 1.00 0.00 N ATOM 216 CA VAL A 18 -2.816 -0.029 4.438 1.00 0.00 C ATOM 217 C VAL A 18 -3.993 0.615 5.162 1.00 0.00 C ATOM 218 O VAL A 18 -4.600 0.007 6.044 1.00 0.00 O ATOM 219 CB VAL A 18 -3.341 -0.796 3.210 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.486 -1.717 3.603 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.776 0.174 2.121 1.00 0.00 C ATOM 0 H VAL A 18 -2.410 -1.863 5.368 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.128 0.748 4.105 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.532 -1.411 2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.843 -2.250 2.722 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.137 -2.435 4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.300 -1.127 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.144 -0.386 1.261 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.569 0.817 2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.927 0.786 1.819 1.00 0.00 H new ATOM 231 N ASP A 19 -4.309 1.849 4.783 1.00 0.00 N ATOM 232 CA ASP A 19 -5.415 2.575 5.396 1.00 0.00 C ATOM 233 C ASP A 19 -6.049 3.541 4.399 1.00 0.00 C ATOM 234 O ASP A 19 -5.352 4.178 3.609 1.00 0.00 O ATOM 235 CB ASP A 19 -4.929 3.341 6.628 1.00 0.00 C ATOM 236 CG ASP A 19 -4.976 2.499 7.888 1.00 0.00 C ATOM 237 OD1 ASP A 19 -5.742 1.512 7.914 1.00 0.00 O ATOM 238 OD2 ASP A 19 -4.249 2.827 8.849 1.00 0.00 O ATOM 0 H ASP A 19 -3.816 2.366 4.055 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.169 1.850 5.702 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.908 3.683 6.460 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.544 4.230 6.765 1.00 0.00 H new ATOM 243 N TRP A 20 -7.372 3.643 4.442 1.00 0.00 N ATOM 244 CA TRP A 20 -8.099 4.530 3.542 1.00 0.00 C ATOM 245 C TRP A 20 -8.343 5.887 4.194 1.00 0.00 C ATOM 246 O TRP A 20 -8.860 5.967 5.309 1.00 0.00 O ATOM 247 CB TRP A 20 -9.432 3.898 3.136 1.00 0.00 C ATOM 248 CG TRP A 20 -9.279 2.752 2.182 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.318 2.811 0.818 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.066 1.378 2.521 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.142 1.555 0.289 1.00 0.00 N ATOM 252 CE2 TRP A 20 -8.985 0.659 1.312 1.00 0.00 C ATOM 253 CE3 TRP A 20 -8.934 0.685 3.727 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.779 -0.718 1.278 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.730 -0.682 3.691 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.653 -1.371 2.474 1.00 0.00 C ATOM 0 H TRP A 20 -7.963 3.123 5.090 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.490 4.681 2.651 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.949 3.550 4.031 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.063 4.660 2.679 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.465 3.712 0.241 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.130 1.327 -0.705 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -8.990 1.208 4.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.721 -1.252 0.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.628 -1.228 4.617 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.491 -2.439 2.480 1.00 0.00 H new ATOM 267 N THR A 21 -7.970 6.952 3.492 1.00 0.00 N ATOM 268 CA THR A 21 -8.148 8.305 4.004 1.00 0.00 C ATOM 269 C THR A 21 -9.593 8.766 3.848 1.00 0.00 C ATOM 270 O THR A 21 -10.378 8.145 3.134 1.00 0.00 O ATOM 271 CB THR A 21 -7.223 9.304 3.283 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.607 9.425 1.909 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.771 8.857 3.371 1.00 0.00 C ATOM 0 H THR A 21 -7.543 6.904 2.567 1.00 0.00 H new ATOM 0 HA THR A 21 -7.889 8.279 5.063 1.00 0.00 H new ATOM 0 HB THR A 21 -7.320 10.273 3.773 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.015 10.063 1.459 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.137 9.578 2.855 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.472 8.794 4.417 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.663 7.878 2.904 1.00 0.00 H new ATOM 281 N MET A 22 -9.936 9.858 4.523 1.00 0.00 N ATOM 282 CA MET A 22 -11.287 10.404 4.457 1.00 0.00 C ATOM 283 C MET A 22 -11.762 10.507 3.012 1.00 0.00 C ATOM 284 O MET A 22 -12.865 10.070 2.678 1.00 0.00 O ATOM 285 CB MET A 22 -11.338 11.780 5.123 1.00 0.00 C ATOM 286 CG MET A 22 -12.736 12.201 5.543 1.00 0.00 C ATOM 287 SD MET A 22 -13.456 11.093 6.771 1.00 0.00 S ATOM 288 CE MET A 22 -13.071 11.970 8.285 1.00 0.00 C ATOM 0 H MET A 22 -9.298 10.382 5.122 1.00 0.00 H new ATOM 0 HA MET A 22 -11.952 9.726 4.991 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.691 11.774 6.000 1.00 0.00 H new ATOM 0 HB3 MET A 22 -10.935 12.523 4.434 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.700 13.212 5.948 1.00 0.00 H new ATOM 0 HG3 MET A 22 -13.381 12.232 4.665 1.00 0.00 H new ATOM 0 HE1 MET A 22 -13.453 11.409 9.138 1.00 0.00 H new ATOM 0 HE2 MET A 22 -11.990 12.080 8.377 1.00 0.00 H new ATOM 0 HE3 MET A 22 -13.535 12.956 8.262 1.00 0.00 H new ATOM 298 N ARG A 23 -10.926 11.088 2.158 1.00 0.00 N ATOM 299 CA ARG A 23 -11.261 11.249 0.748 1.00 0.00 C ATOM 300 C ARG A 23 -11.673 9.915 0.131 1.00 0.00 C ATOM 301 O ARG A 23 -12.638 9.844 -0.628 1.00 0.00 O ATOM 302 CB ARG A 23 -10.073 11.833 -0.017 1.00 0.00 C ATOM 303 CG ARG A 23 -10.451 12.440 -1.358 1.00 0.00 C ATOM 304 CD ARG A 23 -11.079 13.815 -1.189 1.00 0.00 C ATOM 305 NE ARG A 23 -12.511 13.732 -0.915 1.00 0.00 N ATOM 306 CZ ARG A 23 -13.199 14.694 -0.309 1.00 0.00 C ATOM 307 NH1 ARG A 23 -12.591 15.805 0.083 1.00 0.00 N ATOM 308 NH2 ARG A 23 -14.501 14.545 -0.095 1.00 0.00 N ATOM 0 H ARG A 23 -10.011 11.455 2.418 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.103 11.937 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.597 12.597 0.597 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.334 11.048 -0.178 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.564 12.519 -1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.149 11.781 -1.873 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.584 14.342 -0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.916 14.402 -2.093 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.010 12.891 -1.204 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.591 15.924 -0.080 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.123 16.541 0.548 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.973 13.692 -0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.029 15.283 0.370 1.00 0.00 H new ATOM 322 N GLY A 24 -10.934 8.862 0.464 1.00 0.00 N ATOM 323 CA GLY A 24 -11.237 7.546 -0.067 1.00 0.00 C ATOM 324 C GLY A 24 -10.084 6.960 -0.858 1.00 0.00 C ATOM 325 O GLY A 24 -10.294 6.188 -1.795 1.00 0.00 O ATOM 0 H GLY A 24 -10.131 8.896 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.488 6.875 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.117 7.610 -0.707 1.00 0.00 H new ATOM 329 N ARG A 25 -8.863 7.327 -0.482 1.00 0.00 N ATOM 330 CA ARG A 25 -7.674 6.835 -1.165 1.00 0.00 C ATOM 331 C ARG A 25 -7.000 5.729 -0.357 1.00 0.00 C ATOM 332 O ARG A 25 -6.911 5.808 0.868 1.00 0.00 O ATOM 333 CB ARG A 25 -6.686 7.980 -1.403 1.00 0.00 C ATOM 334 CG ARG A 25 -7.017 8.825 -2.623 1.00 0.00 C ATOM 335 CD ARG A 25 -6.297 10.164 -2.585 1.00 0.00 C ATOM 336 NE ARG A 25 -6.518 10.940 -3.801 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.050 12.170 -3.984 1.00 0.00 C ATOM 338 NH1 ARG A 25 -5.337 12.759 -3.034 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.294 12.811 -5.119 1.00 0.00 N ATOM 0 H ARG A 25 -8.672 7.963 0.292 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.983 6.423 -2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.666 8.621 -0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.684 7.566 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.737 8.285 -3.528 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.093 8.991 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.641 10.736 -1.723 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.228 9.997 -2.451 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.062 10.515 -4.552 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.147 12.268 -2.161 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.979 13.703 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.841 12.360 -5.852 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.934 13.755 -5.259 1.00 0.00 H new ATOM 353 N LYS A 26 -6.530 4.699 -1.052 1.00 0.00 N ATOM 354 CA LYS A 26 -5.864 3.577 -0.401 1.00 0.00 C ATOM 355 C LYS A 26 -4.350 3.754 -0.423 1.00 0.00 C ATOM 356 O LYS A 26 -3.724 3.695 -1.482 1.00 0.00 O ATOM 357 CB LYS A 26 -6.245 2.263 -1.088 1.00 0.00 C ATOM 358 CG LYS A 26 -5.702 1.030 -0.387 1.00 0.00 C ATOM 359 CD LYS A 26 -5.520 -0.127 -1.354 1.00 0.00 C ATOM 360 CE LYS A 26 -5.719 -1.468 -0.664 1.00 0.00 C ATOM 361 NZ LYS A 26 -4.441 -2.006 -0.119 1.00 0.00 N ATOM 0 H LYS A 26 -6.598 4.618 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.192 3.546 0.638 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.331 2.192 -1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.877 2.279 -2.114 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.747 1.268 0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.383 0.735 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.230 -0.031 -2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.521 -0.085 -1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.441 -1.357 0.145 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.141 -2.182 -1.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.287 -2.969 -0.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.653 -1.395 -0.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.490 -2.031 0.920 1.00 0.00 H new ATOM 375 N TYR A 27 -3.767 3.970 0.750 1.00 0.00 N ATOM 376 CA TYR A 27 -2.325 4.157 0.864 1.00 0.00 C ATOM 377 C TYR A 27 -1.722 3.156 1.844 1.00 0.00 C ATOM 378 O TYR A 27 -2.365 2.754 2.814 1.00 0.00 O ATOM 379 CB TYR A 27 -2.009 5.583 1.317 1.00 0.00 C ATOM 380 CG TYR A 27 -2.387 5.861 2.754 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.712 6.069 3.116 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.420 5.916 3.750 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.062 6.324 4.428 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.760 6.168 5.065 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.083 6.372 5.399 1.00 0.00 C ATOM 386 OH TYR A 27 -3.427 6.625 6.707 1.00 0.00 O ATOM 0 H TYR A 27 -4.270 4.020 1.636 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.884 3.988 -0.118 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.942 5.768 1.189 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.534 6.285 0.670 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.481 6.031 2.359 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.383 5.759 3.491 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.097 6.485 4.692 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.995 6.205 5.827 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.620 6.624 7.264 1.00 0.00 H new ATOM 396 N TYR A 28 -0.482 2.757 1.584 1.00 0.00 N ATOM 397 CA TYR A 28 0.210 1.801 2.440 1.00 0.00 C ATOM 398 C TYR A 28 1.205 2.509 3.355 1.00 0.00 C ATOM 399 O TYR A 28 1.913 3.423 2.931 1.00 0.00 O ATOM 400 CB TYR A 28 0.934 0.754 1.593 1.00 0.00 C ATOM 401 CG TYR A 28 0.080 0.171 0.489 1.00 0.00 C ATOM 402 CD1 TYR A 28 -0.746 -0.921 0.727 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.097 0.713 -0.790 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.527 -1.457 -0.278 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.682 0.184 -1.800 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.492 -0.900 -1.539 1.00 0.00 C ATOM 407 OH TYR A 28 -2.270 -1.431 -2.544 1.00 0.00 O ATOM 0 H TYR A 28 0.065 3.081 0.786 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.535 1.303 3.060 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.823 1.206 1.153 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.275 -0.053 2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.778 -1.358 1.714 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.730 1.563 -0.998 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.162 -2.308 -0.077 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.657 0.617 -2.789 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.129 -0.922 -3.370 1.00 0.00 H new ATOM 417 N ILE A 29 1.254 2.080 4.611 1.00 0.00 N ATOM 418 CA ILE A 29 2.163 2.670 5.585 1.00 0.00 C ATOM 419 C ILE A 29 3.299 1.712 5.928 1.00 0.00 C ATOM 420 O ILE A 29 3.075 0.523 6.155 1.00 0.00 O ATOM 421 CB ILE A 29 1.426 3.059 6.880 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.272 4.014 6.569 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.392 3.692 7.870 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.887 3.896 7.534 1.00 0.00 C ATOM 0 H ILE A 29 0.674 1.325 4.978 1.00 0.00 H new ATOM 0 HA ILE A 29 2.575 3.569 5.127 1.00 0.00 H new ATOM 0 HB ILE A 29 1.014 2.156 7.331 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.644 5.038 6.585 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.086 3.821 5.558 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.856 3.961 8.780 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.183 2.982 8.112 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.831 4.587 7.429 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.668 4.602 7.253 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.286 2.882 7.502 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.543 4.119 8.544 1.00 0.00 H new ATOM 436 N ASP A 30 4.518 2.239 5.966 1.00 0.00 N ATOM 437 CA ASP A 30 5.690 1.431 6.285 1.00 0.00 C ATOM 438 C ASP A 30 6.203 1.748 7.687 1.00 0.00 C ATOM 439 O ASP A 30 6.780 2.809 7.924 1.00 0.00 O ATOM 440 CB ASP A 30 6.797 1.673 5.257 1.00 0.00 C ATOM 441 CG ASP A 30 7.747 0.498 5.142 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.807 -0.312 6.092 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.429 0.385 4.103 1.00 0.00 O ATOM 0 H ASP A 30 4.720 3.221 5.780 1.00 0.00 H new ATOM 0 HA ASP A 30 5.398 0.381 6.253 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.348 1.870 4.284 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.359 2.565 5.535 1.00 0.00 H new ATOM 448 N HIS A 31 5.987 0.820 8.614 1.00 0.00 N ATOM 449 CA HIS A 31 6.427 0.999 9.992 1.00 0.00 C ATOM 450 C HIS A 31 7.914 0.689 10.133 1.00 0.00 C ATOM 451 O HIS A 31 8.562 1.131 11.081 1.00 0.00 O ATOM 452 CB HIS A 31 5.617 0.102 10.929 1.00 0.00 C ATOM 453 CG HIS A 31 4.176 0.497 11.038 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.757 1.653 11.663 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.054 -0.117 10.596 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.440 1.731 11.602 1.00 0.00 C ATOM 457 NE2 HIS A 31 1.989 0.670 10.959 1.00 0.00 N ATOM 0 H HIS A 31 5.510 -0.064 8.435 1.00 0.00 H new ATOM 0 HA HIS A 31 6.263 2.041 10.266 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.677 -0.927 10.576 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.068 0.125 11.921 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.005 -1.052 10.058 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.835 2.528 12.009 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.009 0.468 10.764 1.00 0.00 H new ATOM 465 N ASN A 32 8.447 -0.073 9.184 1.00 0.00 N ATOM 466 CA ASN A 32 9.858 -0.444 9.203 1.00 0.00 C ATOM 467 C ASN A 32 10.730 0.714 8.725 1.00 0.00 C ATOM 468 O ASN A 32 11.845 0.907 9.210 1.00 0.00 O ATOM 469 CB ASN A 32 10.096 -1.673 8.325 1.00 0.00 C ATOM 470 CG ASN A 32 8.953 -2.668 8.402 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.771 -3.344 9.414 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.179 -2.763 7.327 1.00 0.00 N ATOM 0 H ASN A 32 7.924 -0.446 8.392 1.00 0.00 H new ATOM 0 HA ASN A 32 10.132 -0.683 10.231 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.230 -1.357 7.291 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.021 -2.162 8.631 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.396 -3.417 7.318 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.367 -2.182 6.510 1.00 0.00 H new ATOM 479 N THR A 33 10.214 1.482 7.770 1.00 0.00 N ATOM 480 CA THR A 33 10.945 2.618 7.225 1.00 0.00 C ATOM 481 C THR A 33 10.301 3.936 7.641 1.00 0.00 C ATOM 482 O THR A 33 10.918 4.996 7.547 1.00 0.00 O ATOM 483 CB THR A 33 11.014 2.556 5.687 1.00 0.00 C ATOM 484 OG1 THR A 33 9.693 2.548 5.137 1.00 0.00 O ATOM 485 CG2 THR A 33 11.768 1.317 5.229 1.00 0.00 C ATOM 0 H THR A 33 9.292 1.337 7.358 1.00 0.00 H new ATOM 0 HA THR A 33 11.956 2.567 7.629 1.00 0.00 H new ATOM 0 HB THR A 33 11.548 3.438 5.333 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.552 3.364 4.613 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.804 1.295 4.140 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.783 1.342 5.625 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.258 0.425 5.594 1.00 0.00 H new ATOM 493 N ASN A 34 9.056 3.862 8.101 1.00 0.00 N ATOM 494 CA ASN A 34 8.328 5.050 8.532 1.00 0.00 C ATOM 495 C ASN A 34 7.974 5.932 7.339 1.00 0.00 C ATOM 496 O ASN A 34 8.114 7.155 7.393 1.00 0.00 O ATOM 497 CB ASN A 34 9.160 5.846 9.540 1.00 0.00 C ATOM 498 CG ASN A 34 9.812 4.956 10.582 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.475 3.778 10.707 1.00 0.00 O ATOM 500 ND2 ASN A 34 10.749 5.518 11.336 1.00 0.00 N ATOM 0 H ASN A 34 8.530 2.992 8.185 1.00 0.00 H new ATOM 0 HA ASN A 34 7.403 4.726 9.010 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.931 6.405 9.010 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.522 6.576 10.038 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.222 4.970 12.054 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.996 6.498 11.197 1.00 0.00 H new ATOM 507 N THR A 35 7.513 5.305 6.262 1.00 0.00 N ATOM 508 CA THR A 35 7.139 6.032 5.055 1.00 0.00 C ATOM 509 C THR A 35 5.898 5.424 4.410 1.00 0.00 C ATOM 510 O THR A 35 5.623 4.235 4.567 1.00 0.00 O ATOM 511 CB THR A 35 8.285 6.041 4.027 1.00 0.00 C ATOM 512 OG1 THR A 35 8.822 4.722 3.878 1.00 0.00 O ATOM 513 CG2 THR A 35 9.389 6.998 4.455 1.00 0.00 C ATOM 0 H THR A 35 7.389 4.294 6.201 1.00 0.00 H new ATOM 0 HA THR A 35 6.924 7.057 5.357 1.00 0.00 H new ATOM 0 HB THR A 35 7.883 6.378 3.072 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.436 4.299 3.083 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.188 6.987 3.713 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.984 8.007 4.538 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.787 6.686 5.421 1.00 0.00 H new ATOM 521 N THR A 36 5.151 6.250 3.682 1.00 0.00 N ATOM 522 CA THR A 36 3.939 5.793 3.014 1.00 0.00 C ATOM 523 C THR A 36 4.154 5.674 1.509 1.00 0.00 C ATOM 524 O THR A 36 5.093 6.250 0.958 1.00 0.00 O ATOM 525 CB THR A 36 2.759 6.747 3.278 1.00 0.00 C ATOM 526 OG1 THR A 36 3.203 8.107 3.214 1.00 0.00 O ATOM 527 CG2 THR A 36 2.139 6.475 4.640 1.00 0.00 C ATOM 0 H THR A 36 5.364 7.237 3.541 1.00 0.00 H new ATOM 0 HA THR A 36 3.702 4.811 3.424 1.00 0.00 H new ATOM 0 HB THR A 36 2.004 6.576 2.511 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.446 8.706 3.381 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.308 7.160 4.805 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.775 5.448 4.676 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.889 6.621 5.417 1.00 0.00 H new ATOM 535 N HIS A 37 3.276 4.924 0.849 1.00 0.00 N ATOM 536 CA HIS A 37 3.370 4.730 -0.594 1.00 0.00 C ATOM 537 C HIS A 37 1.984 4.554 -1.209 1.00 0.00 C ATOM 538 O HIS A 37 1.208 3.700 -0.781 1.00 0.00 O ATOM 539 CB HIS A 37 4.239 3.514 -0.912 1.00 0.00 C ATOM 540 CG HIS A 37 5.587 3.554 -0.258 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.767 3.596 -0.969 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.936 3.559 1.050 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.785 3.623 -0.127 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.307 3.602 1.104 1.00 0.00 N ATOM 0 H HIS A 37 2.493 4.442 1.290 1.00 0.00 H new ATOM 0 HA HIS A 37 3.831 5.618 -1.026 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.717 2.611 -0.595 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.370 3.444 -1.992 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.843 3.605 -1.986 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.262 3.534 1.893 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.830 3.657 -0.399 1.00 0.00 H new ATOM 552 N TRP A 38 1.681 5.369 -2.213 1.00 0.00 N ATOM 553 CA TRP A 38 0.388 5.303 -2.886 1.00 0.00 C ATOM 554 C TRP A 38 0.179 3.938 -3.531 1.00 0.00 C ATOM 555 O TRP A 38 -0.928 3.399 -3.518 1.00 0.00 O ATOM 556 CB TRP A 38 0.285 6.403 -3.944 1.00 0.00 C ATOM 557 CG TRP A 38 0.099 7.772 -3.363 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.883 8.868 -3.581 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.935 8.189 -2.466 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.398 9.942 -2.873 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.717 9.551 -2.182 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.027 7.545 -1.877 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.550 10.277 -1.335 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.852 8.267 -1.036 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.611 9.621 -0.771 1.00 0.00 C ATOM 0 H TRP A 38 2.312 6.082 -2.579 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.391 5.453 -2.139 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.188 6.395 -4.555 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.551 6.181 -4.608 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.756 8.888 -4.216 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.803 10.878 -2.864 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.222 6.502 -2.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.366 11.321 -1.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.698 7.779 -0.575 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.275 10.158 -0.109 1.00 0.00 H new ATOM 576 N SER A 39 1.248 3.384 -4.095 1.00 0.00 N ATOM 577 CA SER A 39 1.180 2.083 -4.749 1.00 0.00 C ATOM 578 C SER A 39 1.749 0.992 -3.847 1.00 0.00 C ATOM 579 O SER A 39 2.497 1.272 -2.910 1.00 0.00 O ATOM 580 CB SER A 39 1.941 2.114 -6.075 1.00 0.00 C ATOM 581 OG SER A 39 1.451 3.139 -6.922 1.00 0.00 O ATOM 0 H SER A 39 2.172 3.816 -4.112 1.00 0.00 H new ATOM 0 HA SER A 39 0.132 1.857 -4.946 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.003 2.272 -5.885 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.847 1.150 -6.574 1.00 0.00 H new ATOM 0 HG SER A 39 1.956 3.138 -7.762 1.00 0.00 H new ATOM 587 N HIS A 40 1.390 -0.254 -4.137 1.00 0.00 N ATOM 588 CA HIS A 40 1.865 -1.389 -3.354 1.00 0.00 C ATOM 589 C HIS A 40 3.371 -1.571 -3.519 1.00 0.00 C ATOM 590 O HIS A 40 3.925 -1.411 -4.607 1.00 0.00 O ATOM 591 CB HIS A 40 1.136 -2.667 -3.774 1.00 0.00 C ATOM 592 CG HIS A 40 0.985 -3.663 -2.666 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.933 -4.624 -2.383 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.010 -3.840 -1.766 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.526 -5.352 -1.359 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.350 -4.897 -0.965 1.00 0.00 N ATOM 0 H HIS A 40 0.772 -0.504 -4.909 1.00 0.00 H new ATOM 0 HA HIS A 40 1.654 -1.188 -2.304 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.148 -2.404 -4.152 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.679 -3.131 -4.597 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.917 -3.259 -1.691 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.063 -6.179 -0.919 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.201 -5.270 -0.192 1.00 0.00 H new ATOM 604 N PRO A 41 4.050 -1.912 -2.414 1.00 0.00 N ATOM 605 CA PRO A 41 5.501 -2.122 -2.410 1.00 0.00 C ATOM 606 C PRO A 41 5.907 -3.382 -3.167 1.00 0.00 C ATOM 607 O PRO A 41 7.029 -3.488 -3.663 1.00 0.00 O ATOM 608 CB PRO A 41 5.836 -2.261 -0.923 1.00 0.00 C ATOM 609 CG PRO A 41 4.574 -2.741 -0.294 1.00 0.00 C ATOM 610 CD PRO A 41 3.455 -2.120 -1.083 1.00 0.00 C ATOM 0 HA PRO A 41 6.031 -1.309 -2.906 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.651 -2.968 -0.765 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.153 -1.309 -0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.514 -3.829 -0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.523 -2.445 0.754 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.585 -2.775 -1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.124 -1.181 -0.640 1.00 0.00 H new ATOM 618 N LEU A 42 4.986 -4.337 -3.253 1.00 0.00 N ATOM 619 CA LEU A 42 5.248 -5.591 -3.951 1.00 0.00 C ATOM 620 C LEU A 42 4.988 -5.446 -5.447 1.00 0.00 C ATOM 621 O LEU A 42 5.667 -6.064 -6.266 1.00 0.00 O ATOM 622 CB LEU A 42 4.375 -6.708 -3.377 1.00 0.00 C ATOM 623 CG LEU A 42 4.401 -6.866 -1.856 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.519 -8.027 -1.424 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.827 -7.066 -1.365 1.00 0.00 C ATOM 0 H LEU A 42 4.052 -4.267 -2.848 1.00 0.00 H new ATOM 0 HA LEU A 42 6.298 -5.847 -3.806 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.345 -6.532 -3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.686 -7.652 -3.826 1.00 0.00 H new ATOM 0 HG LEU A 42 4.008 -5.953 -1.409 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.550 -8.124 -0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.493 -7.843 -1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.881 -8.948 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.826 -7.177 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.246 -7.963 -1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.431 -6.202 -1.641 1.00 0.00 H new ATOM 637 N GLU A 43 4.003 -4.623 -5.795 1.00 0.00 N ATOM 638 CA GLU A 43 3.656 -4.397 -7.193 1.00 0.00 C ATOM 639 C GLU A 43 4.860 -3.878 -7.975 1.00 0.00 C ATOM 640 O GLU A 43 5.111 -4.305 -9.102 1.00 0.00 O ATOM 641 CB GLU A 43 2.499 -3.402 -7.299 1.00 0.00 C ATOM 642 CG GLU A 43 1.134 -4.029 -7.066 1.00 0.00 C ATOM 643 CD GLU A 43 -0.002 -3.046 -7.268 1.00 0.00 C ATOM 644 OE1 GLU A 43 -0.420 -2.852 -8.428 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.475 -2.471 -6.265 1.00 0.00 O ATOM 0 H GLU A 43 3.432 -4.103 -5.129 1.00 0.00 H new ATOM 0 HA GLU A 43 3.348 -5.350 -7.623 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.651 -2.602 -6.574 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.515 -2.943 -8.288 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.005 -4.872 -7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.089 -4.427 -6.052 1.00 0.00 H new ATOM 652 N SER A 44 5.599 -2.956 -7.369 1.00 0.00 N ATOM 653 CA SER A 44 6.774 -2.375 -8.010 1.00 0.00 C ATOM 654 C SER A 44 7.779 -3.460 -8.385 1.00 0.00 C ATOM 655 O SER A 44 7.955 -4.438 -7.660 1.00 0.00 O ATOM 656 CB SER A 44 7.433 -1.352 -7.082 1.00 0.00 C ATOM 657 OG SER A 44 7.999 -1.983 -5.947 1.00 0.00 O ATOM 0 H SER A 44 5.406 -2.594 -6.435 1.00 0.00 H new ATOM 0 HA SER A 44 6.450 -1.873 -8.922 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.208 -0.810 -7.625 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.694 -0.617 -6.763 1.00 0.00 H new ATOM 0 HG SER A 44 7.289 -2.403 -5.418 1.00 0.00 H new ATOM 663 N GLY A 45 8.437 -3.278 -9.526 1.00 0.00 N ATOM 664 CA GLY A 45 9.417 -4.248 -9.980 1.00 0.00 C ATOM 665 C GLY A 45 10.833 -3.866 -9.595 1.00 0.00 C ATOM 666 O GLY A 45 11.060 -2.908 -8.855 1.00 0.00 O ATOM 0 H GLY A 45 8.309 -2.477 -10.144 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.180 -5.224 -9.558 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.352 -4.345 -11.064 1.00 0.00 H new ATOM 670 N PRO A 46 11.814 -4.628 -10.101 1.00 0.00 N ATOM 671 CA PRO A 46 13.231 -4.383 -9.819 1.00 0.00 C ATOM 672 C PRO A 46 13.743 -3.109 -10.482 1.00 0.00 C ATOM 673 O PRO A 46 14.924 -2.777 -10.381 1.00 0.00 O ATOM 674 CB PRO A 46 13.928 -5.611 -10.411 1.00 0.00 C ATOM 675 CG PRO A 46 13.004 -6.094 -11.475 1.00 0.00 C ATOM 676 CD PRO A 46 11.615 -5.785 -10.990 1.00 0.00 C ATOM 0 HA PRO A 46 13.416 -4.243 -8.754 1.00 0.00 H new ATOM 0 HB2 PRO A 46 14.904 -5.353 -10.822 1.00 0.00 H new ATOM 0 HB3 PRO A 46 14.093 -6.376 -9.653 1.00 0.00 H new ATOM 0 HG2 PRO A 46 13.206 -5.595 -12.423 1.00 0.00 H new ATOM 0 HG3 PRO A 46 13.129 -7.163 -11.644 1.00 0.00 H new ATOM 0 HD2 PRO A 46 10.945 -5.547 -11.816 1.00 0.00 H new ATOM 0 HD3 PRO A 46 11.178 -6.630 -10.458 1.00 0.00 H new ATOM 684 N SER A 47 12.848 -2.399 -11.160 1.00 0.00 N ATOM 685 CA SER A 47 13.210 -1.163 -11.843 1.00 0.00 C ATOM 686 C SER A 47 14.240 -1.428 -12.937 1.00 0.00 C ATOM 687 O SER A 47 15.210 -0.684 -13.088 1.00 0.00 O ATOM 688 CB SER A 47 13.763 -0.146 -10.843 1.00 0.00 C ATOM 689 OG SER A 47 12.727 0.659 -10.309 1.00 0.00 O ATOM 0 H SER A 47 11.866 -2.659 -11.251 1.00 0.00 H new ATOM 0 HA SER A 47 12.311 -0.756 -12.305 1.00 0.00 H new ATOM 0 HB2 SER A 47 14.276 -0.668 -10.035 1.00 0.00 H new ATOM 0 HB3 SER A 47 14.503 0.486 -11.334 1.00 0.00 H new ATOM 0 HG SER A 47 13.106 1.300 -9.671 1.00 0.00 H new ATOM 695 N SER A 48 14.022 -2.495 -13.700 1.00 0.00 N ATOM 696 CA SER A 48 14.933 -2.863 -14.779 1.00 0.00 C ATOM 697 C SER A 48 14.218 -2.835 -16.126 1.00 0.00 C ATOM 698 O SER A 48 13.015 -3.077 -16.209 1.00 0.00 O ATOM 699 CB SER A 48 15.518 -4.254 -14.528 1.00 0.00 C ATOM 700 OG SER A 48 16.261 -4.705 -15.647 1.00 0.00 O ATOM 0 H SER A 48 13.223 -3.120 -13.591 1.00 0.00 H new ATOM 0 HA SER A 48 15.743 -2.134 -14.802 1.00 0.00 H new ATOM 0 HB2 SER A 48 16.160 -4.228 -13.648 1.00 0.00 H new ATOM 0 HB3 SER A 48 14.713 -4.957 -14.315 1.00 0.00 H new ATOM 0 HG SER A 48 16.626 -5.595 -15.460 1.00 0.00 H new ATOM 706 N GLY A 49 14.970 -2.536 -17.182 1.00 0.00 N ATOM 707 CA GLY A 49 14.392 -2.482 -18.512 1.00 0.00 C ATOM 708 C GLY A 49 14.893 -1.296 -19.312 1.00 0.00 C ATOM 709 O GLY A 49 15.627 -1.462 -20.287 1.00 0.00 O ATOM 0 H GLY A 49 15.968 -2.330 -17.140 1.00 0.00 H new ATOM 0 HA2 GLY A 49 14.628 -3.403 -19.046 1.00 0.00 H new ATOM 0 HA3 GLY A 49 13.306 -2.430 -18.432 1.00 0.00 H new TER 713 GLY A 49