USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 11 ASN : amide:sc= 0.0286 K(o=0.19,f=-0.36) USER MOD Set 1.2: A 36 GLN : amide:sc= 0.164 K(o=0.19,f=-0.36) USER MOD Set 2.1: A 19 THR OG1 : rot 94:sc= 0.784 USER MOD Set 2.2: A 33 GLN : amide:sc= 0 X(o=0.78,f=0.78) USER MOD Set 3.1: A 8 GLN : amide:sc= -0.0023 X(o=-0.59,f=-0.39) USER MOD Set 3.2: A 27 SER OG : rot 92:sc= -0.586 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 15 ASN : amide:sc= -0.127 X(o=-0.13,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.137 USER MOD Single : A 18 SER OG : rot 180:sc= -0.629 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -125:sc= 0.0157 USER MOD Single : A 24 THR OG1 : rot -51:sc= -0.0659! USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 34 ASN : amide:sc= -0.194 K(o=-0.19,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 8.054 1.368 -3.630 1.00 0.00 N ATOM 25 CA CYS A 3 6.733 1.344 -2.942 1.00 0.00 C ATOM 26 C CYS A 3 6.586 2.591 -2.075 1.00 0.00 C ATOM 27 O CYS A 3 7.193 2.707 -1.029 1.00 0.00 O ATOM 28 CB CYS A 3 6.645 0.117 -2.046 1.00 0.00 C ATOM 29 SG CYS A 3 4.949 -0.506 -2.039 1.00 0.00 S ATOM 0 HA CYS A 3 5.943 1.315 -3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.326 -0.656 -2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.954 0.371 -1.032 1.00 0.00 H new ATOM 34 N TRP A 4 5.778 3.520 -2.490 1.00 0.00 N ATOM 35 CA TRP A 4 5.599 4.750 -1.675 1.00 0.00 C ATOM 36 C TRP A 4 4.694 4.452 -0.479 1.00 0.00 C ATOM 37 O TRP A 4 4.771 5.101 0.545 1.00 0.00 O ATOM 38 CB TRP A 4 4.987 5.863 -2.506 1.00 0.00 C ATOM 39 CG TRP A 4 3.977 5.319 -3.445 1.00 0.00 C ATOM 40 CD1 TRP A 4 4.182 5.116 -4.755 1.00 0.00 C ATOM 41 CD2 TRP A 4 2.615 4.915 -3.177 1.00 0.00 C ATOM 42 NE1 TRP A 4 3.030 4.631 -5.318 1.00 0.00 N ATOM 43 CE2 TRP A 4 2.030 4.486 -4.386 1.00 0.00 C ATOM 44 CE3 TRP A 4 1.841 4.887 -2.016 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.715 4.044 -4.445 1.00 0.00 C ATOM 46 CZ3 TRP A 4 0.515 4.439 -2.062 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.052 4.019 -3.276 1.00 0.00 C ATOM 0 H TRP A 4 5.236 3.483 -3.353 1.00 0.00 H new ATOM 0 HA TRP A 4 6.579 5.074 -1.324 1.00 0.00 H new ATOM 0 HB2 TRP A 4 4.522 6.600 -1.851 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.768 6.380 -3.063 1.00 0.00 H new ATOM 0 HD1 TRP A 4 5.106 5.304 -5.281 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.927 4.405 -6.307 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.266 5.212 -1.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.289 3.723 -5.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.075 4.416 -1.158 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.076 3.678 -3.307 1.00 0.00 H new ATOM 58 N ALA A 5 3.835 3.475 -0.598 1.00 0.00 N ATOM 59 CA ALA A 5 2.929 3.142 0.538 1.00 0.00 C ATOM 60 C ALA A 5 3.759 2.659 1.727 1.00 0.00 C ATOM 61 O ALA A 5 3.324 2.715 2.859 1.00 0.00 O ATOM 62 CB ALA A 5 1.956 2.038 0.116 1.00 0.00 C ATOM 0 H ALA A 5 3.722 2.895 -1.430 1.00 0.00 H new ATOM 0 HA ALA A 5 2.366 4.031 0.822 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.295 1.797 0.949 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.362 2.381 -0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.517 1.149 -0.171 1.00 0.00 H new ATOM 68 N GLN A 6 4.948 2.178 1.481 1.00 0.00 N ATOM 69 CA GLN A 6 5.798 1.686 2.582 1.00 0.00 C ATOM 70 C GLN A 6 5.946 2.770 3.660 1.00 0.00 C ATOM 71 O GLN A 6 5.850 2.502 4.841 1.00 0.00 O ATOM 72 CB GLN A 6 7.156 1.302 1.994 1.00 0.00 C ATOM 73 CG GLN A 6 8.103 2.494 2.043 1.00 0.00 C ATOM 74 CD GLN A 6 9.470 2.094 1.488 1.00 0.00 C ATOM 75 OE1 GLN A 6 9.814 2.445 0.377 1.00 0.00 O ATOM 76 NE2 GLN A 6 10.271 1.367 2.219 1.00 0.00 N ATOM 0 H GLN A 6 5.363 2.108 0.552 1.00 0.00 H new ATOM 0 HA GLN A 6 5.346 0.815 3.056 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.580 0.467 2.552 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.034 0.967 0.964 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.692 3.320 1.462 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.206 2.846 3.069 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.983 1.072 3.152 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.185 1.094 1.857 1.00 0.00 H new ATOM 85 N SER A 7 6.190 3.988 3.260 1.00 0.00 N ATOM 86 CA SER A 7 6.355 5.086 4.256 1.00 0.00 C ATOM 87 C SER A 7 5.245 5.011 5.307 1.00 0.00 C ATOM 88 O SER A 7 5.456 5.310 6.466 1.00 0.00 O ATOM 89 CB SER A 7 6.285 6.435 3.540 1.00 0.00 C ATOM 90 OG SER A 7 7.278 7.301 4.074 1.00 0.00 O ATOM 0 H SER A 7 6.282 4.271 2.284 1.00 0.00 H new ATOM 0 HA SER A 7 7.321 4.979 4.749 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.441 6.300 2.470 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.296 6.876 3.665 1.00 0.00 H new ATOM 0 HG SER A 7 7.238 8.167 3.616 1.00 0.00 H new ATOM 96 N GLN A 8 4.061 4.625 4.916 1.00 0.00 N ATOM 97 CA GLN A 8 2.943 4.544 5.899 1.00 0.00 C ATOM 98 C GLN A 8 2.891 3.143 6.516 1.00 0.00 C ATOM 99 O GLN A 8 2.488 2.972 7.649 1.00 0.00 O ATOM 100 CB GLN A 8 1.621 4.842 5.190 1.00 0.00 C ATOM 101 CG GLN A 8 1.846 5.917 4.124 1.00 0.00 C ATOM 102 CD GLN A 8 0.499 6.340 3.534 1.00 0.00 C ATOM 103 OE1 GLN A 8 -0.448 5.579 3.543 1.00 0.00 O ATOM 104 NE2 GLN A 8 0.373 7.532 3.018 1.00 0.00 N ATOM 0 H GLN A 8 3.820 4.363 3.960 1.00 0.00 H new ATOM 0 HA GLN A 8 3.106 5.275 6.690 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.230 3.935 4.730 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.877 5.180 5.911 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.350 6.779 4.562 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.496 5.534 3.337 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.168 8.171 3.010 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.520 7.825 2.622 1.00 0.00 H new ATOM 113 N GLY A 9 3.299 2.141 5.787 1.00 0.00 N ATOM 114 CA GLY A 9 3.272 0.757 6.346 1.00 0.00 C ATOM 115 C GLY A 9 2.282 -0.107 5.560 1.00 0.00 C ATOM 116 O GLY A 9 1.572 -0.917 6.121 1.00 0.00 O ATOM 0 H GLY A 9 3.649 2.218 4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.268 0.317 6.298 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.986 0.786 7.398 1.00 0.00 H new ATOM 120 N TYR A 10 2.232 0.053 4.265 1.00 0.00 N ATOM 121 CA TYR A 10 1.290 -0.769 3.450 1.00 0.00 C ATOM 122 C TYR A 10 2.101 -1.656 2.496 1.00 0.00 C ATOM 123 O TYR A 10 3.266 -1.415 2.250 1.00 0.00 O ATOM 124 CB TYR A 10 0.357 0.159 2.665 1.00 0.00 C ATOM 125 CG TYR A 10 -0.667 0.746 3.610 1.00 0.00 C ATOM 126 CD1 TYR A 10 -0.301 1.794 4.457 1.00 0.00 C ATOM 127 CD2 TYR A 10 -1.980 0.246 3.637 1.00 0.00 C ATOM 128 CE1 TYR A 10 -1.240 2.347 5.333 1.00 0.00 C ATOM 129 CE2 TYR A 10 -2.918 0.800 4.514 1.00 0.00 C ATOM 130 CZ TYR A 10 -2.549 1.850 5.362 1.00 0.00 C ATOM 131 OH TYR A 10 -3.475 2.396 6.229 1.00 0.00 O ATOM 0 H TYR A 10 2.801 0.715 3.737 1.00 0.00 H new ATOM 0 HA TYR A 10 0.685 -1.405 4.096 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.931 0.955 2.190 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.140 -0.394 1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.708 2.178 4.435 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.264 -0.564 2.982 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.956 3.158 5.988 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.928 0.417 4.537 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.334 1.937 6.121 1.00 0.00 H new ATOM 141 N ASN A 11 1.504 -2.697 1.980 1.00 0.00 N ATOM 142 CA ASN A 11 2.250 -3.617 1.069 1.00 0.00 C ATOM 143 C ASN A 11 2.466 -2.972 -0.304 1.00 0.00 C ATOM 144 O ASN A 11 2.573 -1.769 -0.431 1.00 0.00 O ATOM 145 CB ASN A 11 1.448 -4.910 0.902 1.00 0.00 C ATOM 146 CG ASN A 11 0.868 -5.329 2.253 1.00 0.00 C ATOM 147 OD1 ASN A 11 1.551 -5.299 3.257 1.00 0.00 O ATOM 148 ND2 ASN A 11 -0.376 -5.723 2.321 1.00 0.00 N ATOM 0 H ASN A 11 0.531 -2.951 2.149 1.00 0.00 H new ATOM 0 HA ASN A 11 3.226 -3.829 1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.645 -4.762 0.180 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.089 -5.699 0.509 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.773 -6.005 3.217 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.950 -5.748 1.478 1.00 0.00 H new ATOM 155 N CYS A 12 2.539 -3.782 -1.330 1.00 0.00 N ATOM 156 CA CYS A 12 2.751 -3.258 -2.713 1.00 0.00 C ATOM 157 C CYS A 12 2.019 -4.162 -3.707 1.00 0.00 C ATOM 158 O CYS A 12 2.113 -5.372 -3.646 1.00 0.00 O ATOM 159 CB CYS A 12 4.243 -3.257 -3.041 1.00 0.00 C ATOM 160 SG CYS A 12 5.155 -2.482 -1.686 1.00 0.00 S ATOM 0 H CYS A 12 2.460 -4.797 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 12 2.366 -2.241 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.594 -4.278 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.422 -2.717 -3.970 1.00 0.00 H new ATOM 165 N CYS A 13 1.278 -3.587 -4.613 1.00 0.00 N ATOM 166 CA CYS A 13 0.527 -4.395 -5.597 1.00 0.00 C ATOM 167 C CYS A 13 1.478 -4.983 -6.640 1.00 0.00 C ATOM 168 O CYS A 13 2.324 -4.300 -7.180 1.00 0.00 O ATOM 169 CB CYS A 13 -0.478 -3.484 -6.288 1.00 0.00 C ATOM 170 SG CYS A 13 -1.251 -2.389 -5.072 1.00 0.00 S ATOM 0 H CYS A 13 1.163 -2.578 -4.710 1.00 0.00 H new ATOM 0 HA CYS A 13 0.020 -5.216 -5.089 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.021 -2.894 -7.057 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.240 -4.081 -6.789 1.00 0.00 H new ATOM 175 N ASN A 14 1.332 -6.246 -6.939 1.00 0.00 N ATOM 176 CA ASN A 14 2.213 -6.876 -7.961 1.00 0.00 C ATOM 177 C ASN A 14 1.735 -6.447 -9.349 1.00 0.00 C ATOM 178 O ASN A 14 0.558 -6.496 -9.649 1.00 0.00 O ATOM 179 CB ASN A 14 2.133 -8.399 -7.839 1.00 0.00 C ATOM 180 CG ASN A 14 3.004 -8.863 -6.670 1.00 0.00 C ATOM 181 OD1 ASN A 14 3.376 -8.075 -5.824 1.00 0.00 O ATOM 182 ND2 ASN A 14 3.348 -10.119 -6.588 1.00 0.00 N ATOM 0 H ASN A 14 0.641 -6.867 -6.519 1.00 0.00 H new ATOM 0 HA ASN A 14 3.245 -6.561 -7.808 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.100 -8.708 -7.682 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.468 -8.867 -8.765 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.929 -10.439 -5.813 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.036 -10.781 -7.299 1.00 0.00 H new ATOM 189 N ASN A 15 2.628 -6.014 -10.196 1.00 0.00 N ATOM 190 CA ASN A 15 2.202 -5.574 -11.553 1.00 0.00 C ATOM 191 C ASN A 15 1.129 -4.490 -11.407 1.00 0.00 C ATOM 192 O ASN A 15 -0.046 -4.790 -11.324 1.00 0.00 O ATOM 193 CB ASN A 15 1.626 -6.765 -12.322 1.00 0.00 C ATOM 194 CG ASN A 15 2.763 -7.539 -12.991 1.00 0.00 C ATOM 195 OD1 ASN A 15 2.960 -8.707 -12.721 1.00 0.00 O ATOM 196 ND2 ASN A 15 3.525 -6.935 -13.862 1.00 0.00 N ATOM 0 H ASN A 15 3.628 -5.946 -10.008 1.00 0.00 H new ATOM 0 HA ASN A 15 3.058 -5.177 -12.099 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.077 -7.418 -11.644 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.917 -6.418 -13.073 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.284 -7.444 -14.315 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.361 -5.954 -14.090 1.00 0.00 H new ATOM 203 N PRO A 16 1.570 -3.259 -11.369 1.00 0.00 N ATOM 204 CA PRO A 16 0.675 -2.096 -11.219 1.00 0.00 C ATOM 205 C PRO A 16 -0.026 -1.773 -12.541 1.00 0.00 C ATOM 206 O PRO A 16 -1.119 -1.243 -12.562 1.00 0.00 O ATOM 207 CB PRO A 16 1.625 -0.964 -10.814 1.00 0.00 C ATOM 208 CG PRO A 16 3.034 -1.382 -11.298 1.00 0.00 C ATOM 209 CD PRO A 16 3.002 -2.911 -11.474 1.00 0.00 C ATOM 0 HA PRO A 16 -0.121 -2.263 -10.493 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.322 -0.021 -11.269 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.614 -0.815 -9.734 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.283 -0.889 -12.238 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.795 -1.091 -10.574 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.415 -3.209 -12.438 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.591 -3.413 -10.706 1.00 0.00 H new ATOM 217 N SER A 17 0.598 -2.081 -13.645 1.00 0.00 N ATOM 218 CA SER A 17 -0.028 -1.783 -14.964 1.00 0.00 C ATOM 219 C SER A 17 -1.230 -2.705 -15.198 1.00 0.00 C ATOM 220 O SER A 17 -1.913 -2.599 -16.197 1.00 0.00 O ATOM 221 CB SER A 17 1.001 -2.000 -16.073 1.00 0.00 C ATOM 222 OG SER A 17 1.937 -2.986 -15.658 1.00 0.00 O ATOM 0 H SER A 17 1.515 -2.526 -13.690 1.00 0.00 H new ATOM 0 HA SER A 17 -0.367 -0.747 -14.972 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.504 -2.317 -16.990 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.515 -1.065 -16.296 1.00 0.00 H new ATOM 0 HG SER A 17 2.598 -3.129 -16.368 1.00 0.00 H new ATOM 228 N SER A 18 -1.496 -3.611 -14.295 1.00 0.00 N ATOM 229 CA SER A 18 -2.653 -4.531 -14.492 1.00 0.00 C ATOM 230 C SER A 18 -3.387 -4.745 -13.165 1.00 0.00 C ATOM 231 O SER A 18 -3.900 -5.813 -12.898 1.00 0.00 O ATOM 232 CB SER A 18 -2.149 -5.876 -15.015 1.00 0.00 C ATOM 233 OG SER A 18 -0.823 -6.092 -14.550 1.00 0.00 O ATOM 0 H SER A 18 -0.966 -3.753 -13.435 1.00 0.00 H new ATOM 0 HA SER A 18 -3.341 -4.089 -15.213 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.802 -6.680 -14.674 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.171 -5.887 -16.105 1.00 0.00 H new ATOM 0 HG SER A 18 -0.496 -6.954 -14.882 1.00 0.00 H new ATOM 239 N THR A 19 -3.446 -3.743 -12.329 1.00 0.00 N ATOM 240 CA THR A 19 -4.152 -3.904 -11.030 1.00 0.00 C ATOM 241 C THR A 19 -5.211 -2.806 -10.888 1.00 0.00 C ATOM 242 O THR A 19 -4.921 -1.700 -10.477 1.00 0.00 O ATOM 243 CB THR A 19 -3.132 -3.804 -9.889 1.00 0.00 C ATOM 244 OG1 THR A 19 -2.456 -5.046 -9.753 1.00 0.00 O ATOM 245 CG2 THR A 19 -3.844 -3.466 -8.578 1.00 0.00 C ATOM 0 H THR A 19 -3.036 -2.823 -12.491 1.00 0.00 H new ATOM 0 HA THR A 19 -4.642 -4.877 -10.990 1.00 0.00 H new ATOM 0 HB THR A 19 -2.414 -3.016 -10.118 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.623 -5.023 -10.269 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.112 -3.397 -7.774 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.361 -2.512 -8.680 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.567 -4.248 -8.345 1.00 0.00 H new ATOM 253 N LYS A 20 -6.435 -3.108 -11.219 1.00 0.00 N ATOM 254 CA LYS A 20 -7.510 -2.088 -11.098 1.00 0.00 C ATOM 255 C LYS A 20 -7.370 -1.369 -9.763 1.00 0.00 C ATOM 256 O LYS A 20 -7.456 -1.966 -8.708 1.00 0.00 O ATOM 257 CB LYS A 20 -8.874 -2.769 -11.176 1.00 0.00 C ATOM 258 CG LYS A 20 -9.378 -2.697 -12.614 1.00 0.00 C ATOM 259 CD LYS A 20 -10.892 -2.911 -12.638 1.00 0.00 C ATOM 260 CE LYS A 20 -11.393 -2.865 -14.083 1.00 0.00 C ATOM 261 NZ LYS A 20 -12.117 -1.584 -14.317 1.00 0.00 N ATOM 0 H LYS A 20 -6.736 -4.018 -11.568 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.424 -1.367 -11.911 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.796 -3.808 -10.855 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.579 -2.280 -10.504 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.130 -1.729 -13.049 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.884 -3.455 -13.222 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.141 -3.871 -12.186 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.388 -2.142 -12.046 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.554 -2.952 -14.773 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.054 -3.710 -14.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.458 -1.552 -15.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.927 -1.519 -13.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.473 -0.785 -14.148 1.00 0.00 H new ATOM 275 N VAL A 21 -7.135 -0.093 -9.802 1.00 0.00 N ATOM 276 CA VAL A 21 -6.965 0.673 -8.543 1.00 0.00 C ATOM 277 C VAL A 21 -8.309 0.857 -7.836 1.00 0.00 C ATOM 278 O VAL A 21 -9.257 1.365 -8.402 1.00 0.00 O ATOM 279 CB VAL A 21 -6.376 2.049 -8.868 1.00 0.00 C ATOM 280 CG1 VAL A 21 -6.512 2.970 -7.661 1.00 0.00 C ATOM 281 CG2 VAL A 21 -4.900 1.906 -9.204 1.00 0.00 C ATOM 0 H VAL A 21 -7.053 0.456 -10.657 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.295 0.120 -7.884 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.915 2.470 -9.717 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.091 3.947 -7.899 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.566 3.082 -7.405 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.977 2.541 -6.814 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.483 2.886 -9.435 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.372 1.479 -8.351 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.785 1.250 -10.067 1.00 0.00 H new ATOM 291 N GLU A 22 -8.381 0.490 -6.585 1.00 0.00 N ATOM 292 CA GLU A 22 -9.637 0.687 -5.823 1.00 0.00 C ATOM 293 C GLU A 22 -9.383 1.809 -4.817 1.00 0.00 C ATOM 294 O GLU A 22 -10.295 2.446 -4.329 1.00 0.00 O ATOM 295 CB GLU A 22 -10.013 -0.601 -5.089 1.00 0.00 C ATOM 296 CG GLU A 22 -9.568 -1.809 -5.912 1.00 0.00 C ATOM 297 CD GLU A 22 -10.714 -2.819 -6.001 1.00 0.00 C ATOM 298 OE1 GLU A 22 -10.954 -3.501 -5.019 1.00 0.00 O ATOM 299 OE2 GLU A 22 -11.333 -2.892 -7.050 1.00 0.00 O ATOM 0 H GLU A 22 -7.619 0.061 -6.060 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.459 0.945 -6.491 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.540 -0.623 -4.107 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.090 -0.637 -4.925 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.271 -1.491 -6.912 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.695 -2.273 -5.453 1.00 0.00 H new ATOM 306 N TYR A 23 -8.132 2.056 -4.515 1.00 0.00 N ATOM 307 CA TYR A 23 -7.785 3.132 -3.557 1.00 0.00 C ATOM 308 C TYR A 23 -7.281 4.341 -4.332 1.00 0.00 C ATOM 309 O TYR A 23 -6.947 4.257 -5.495 1.00 0.00 O ATOM 310 CB TYR A 23 -6.648 2.661 -2.652 1.00 0.00 C ATOM 311 CG TYR A 23 -6.816 3.254 -1.287 1.00 0.00 C ATOM 312 CD1 TYR A 23 -8.063 3.174 -0.674 1.00 0.00 C ATOM 313 CD2 TYR A 23 -5.748 3.893 -0.638 1.00 0.00 C ATOM 314 CE1 TYR A 23 -8.255 3.722 0.587 1.00 0.00 C ATOM 315 CE2 TYR A 23 -5.939 4.448 0.620 1.00 0.00 C ATOM 316 CZ TYR A 23 -7.194 4.364 1.243 1.00 0.00 C ATOM 317 OH TYR A 23 -7.384 4.916 2.492 1.00 0.00 O ATOM 0 H TYR A 23 -7.334 1.549 -4.899 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.666 3.383 -2.967 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.646 1.573 -2.589 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.687 2.958 -3.073 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -8.882 2.685 -1.180 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.781 3.953 -1.116 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -9.222 3.654 1.063 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.121 4.945 1.120 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.123 5.860 2.476 1.00 0.00 H new ATOM 327 N THR A 24 -7.187 5.452 -3.681 1.00 0.00 N ATOM 328 CA THR A 24 -6.664 6.667 -4.339 1.00 0.00 C ATOM 329 C THR A 24 -6.463 7.729 -3.273 1.00 0.00 C ATOM 330 O THR A 24 -7.405 8.259 -2.717 1.00 0.00 O ATOM 331 CB THR A 24 -7.631 7.173 -5.404 1.00 0.00 C ATOM 332 OG1 THR A 24 -8.328 6.075 -5.976 1.00 0.00 O ATOM 333 CG2 THR A 24 -6.825 7.895 -6.482 1.00 0.00 C ATOM 0 H THR A 24 -7.454 5.574 -2.704 1.00 0.00 H new ATOM 0 HA THR A 24 -5.721 6.437 -4.834 1.00 0.00 H new ATOM 0 HB THR A 24 -8.356 7.856 -4.961 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.685 5.393 -6.262 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.500 8.265 -7.254 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.290 8.733 -6.036 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.110 7.203 -6.926 1.00 0.00 H new ATOM 341 N ASP A 25 -5.242 8.025 -2.965 1.00 0.00 N ATOM 342 CA ASP A 25 -4.976 9.040 -1.907 1.00 0.00 C ATOM 343 C ASP A 25 -3.695 9.799 -2.237 1.00 0.00 C ATOM 344 O ASP A 25 -3.168 9.695 -3.324 1.00 0.00 O ATOM 345 CB ASP A 25 -4.813 8.325 -0.562 1.00 0.00 C ATOM 346 CG ASP A 25 -6.174 8.213 0.125 1.00 0.00 C ATOM 347 OD1 ASP A 25 -7.129 8.760 -0.402 1.00 0.00 O ATOM 348 OD2 ASP A 25 -6.241 7.581 1.166 1.00 0.00 O ATOM 0 H ASP A 25 -4.414 7.613 -3.395 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.807 9.744 -1.855 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.388 7.333 -0.715 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.118 8.875 0.072 1.00 0.00 H new ATOM 353 N ALA A 26 -3.172 10.546 -1.303 1.00 0.00 N ATOM 354 CA ALA A 26 -1.908 11.285 -1.570 1.00 0.00 C ATOM 355 C ALA A 26 -0.774 10.272 -1.760 1.00 0.00 C ATOM 356 O ALA A 26 0.337 10.623 -2.106 1.00 0.00 O ATOM 357 CB ALA A 26 -1.587 12.198 -0.384 1.00 0.00 C ATOM 0 H ALA A 26 -3.564 10.675 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.017 11.892 -2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.661 12.738 -0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.400 12.910 -0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.471 11.596 0.517 1.00 0.00 H new ATOM 363 N SER A 27 -1.053 9.012 -1.542 1.00 0.00 N ATOM 364 CA SER A 27 -0.014 7.966 -1.713 1.00 0.00 C ATOM 365 C SER A 27 -0.016 7.491 -3.163 1.00 0.00 C ATOM 366 O SER A 27 0.653 6.547 -3.526 1.00 0.00 O ATOM 367 CB SER A 27 -0.330 6.798 -0.788 1.00 0.00 C ATOM 368 OG SER A 27 -0.864 7.298 0.431 1.00 0.00 O ATOM 0 H SER A 27 -1.967 8.665 -1.250 1.00 0.00 H new ATOM 0 HA SER A 27 0.968 8.370 -1.467 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.044 6.125 -1.263 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.572 6.219 -0.593 1.00 0.00 H new ATOM 0 HG SER A 27 -1.841 7.335 0.369 1.00 0.00 H new ATOM 374 N GLY A 28 -0.775 8.140 -3.992 1.00 0.00 N ATOM 375 CA GLY A 28 -0.838 7.730 -5.417 1.00 0.00 C ATOM 376 C GLY A 28 -2.108 6.922 -5.634 1.00 0.00 C ATOM 377 O GLY A 28 -3.198 7.345 -5.304 1.00 0.00 O ATOM 0 H GLY A 28 -1.357 8.940 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.833 8.607 -6.064 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.038 7.136 -5.679 1.00 0.00 H new ATOM 381 N GLN A 29 -1.967 5.752 -6.169 1.00 0.00 N ATOM 382 CA GLN A 29 -3.143 4.885 -6.399 1.00 0.00 C ATOM 383 C GLN A 29 -2.840 3.515 -5.802 1.00 0.00 C ATOM 384 O GLN A 29 -1.697 3.122 -5.695 1.00 0.00 O ATOM 385 CB GLN A 29 -3.391 4.755 -7.899 1.00 0.00 C ATOM 386 CG GLN A 29 -4.334 5.867 -8.362 1.00 0.00 C ATOM 387 CD GLN A 29 -4.032 6.219 -9.819 1.00 0.00 C ATOM 388 OE1 GLN A 29 -2.971 6.724 -10.128 1.00 0.00 O ATOM 389 NE2 GLN A 29 -4.927 5.972 -10.736 1.00 0.00 N ATOM 0 H GLN A 29 -1.075 5.353 -6.461 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.032 5.310 -5.933 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.447 4.816 -8.440 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.824 3.780 -8.123 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.370 5.544 -8.262 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.212 6.748 -7.731 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.818 5.548 -10.478 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.735 6.203 -11.711 1.00 0.00 H new ATOM 398 N TRP A 30 -3.838 2.786 -5.396 1.00 0.00 N ATOM 399 CA TRP A 30 -3.567 1.452 -4.804 1.00 0.00 C ATOM 400 C TRP A 30 -4.479 0.412 -5.440 1.00 0.00 C ATOM 401 O TRP A 30 -5.375 0.729 -6.191 1.00 0.00 O ATOM 402 CB TRP A 30 -3.869 1.433 -3.310 1.00 0.00 C ATOM 403 CG TRP A 30 -3.383 2.657 -2.588 1.00 0.00 C ATOM 404 CD1 TRP A 30 -3.446 3.959 -2.995 1.00 0.00 C ATOM 405 CD2 TRP A 30 -2.794 2.687 -1.273 1.00 0.00 C ATOM 406 NE1 TRP A 30 -2.889 4.752 -2.022 1.00 0.00 N ATOM 407 CE2 TRP A 30 -2.484 4.020 -0.941 1.00 0.00 C ATOM 408 CE3 TRP A 30 -2.490 1.682 -0.349 1.00 0.00 C ATOM 409 CZ2 TRP A 30 -1.903 4.349 0.263 1.00 0.00 C ATOM 410 CZ3 TRP A 30 -1.904 2.009 0.871 1.00 0.00 C ATOM 411 CH2 TRP A 30 -1.613 3.341 1.174 1.00 0.00 C ATOM 0 H TRP A 30 -4.821 3.053 -5.448 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.514 1.234 -4.980 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.945 1.338 -3.166 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.409 0.551 -2.865 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.865 4.307 -3.928 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.790 5.764 -2.097 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.710 0.651 -0.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.675 5.379 0.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.674 1.231 1.584 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.160 3.589 2.122 1.00 0.00 H new ATOM 422 N GLY A 31 -4.273 -0.829 -5.099 1.00 0.00 N ATOM 423 CA GLY A 31 -5.135 -1.916 -5.634 1.00 0.00 C ATOM 424 C GLY A 31 -5.557 -2.814 -4.469 1.00 0.00 C ATOM 425 O GLY A 31 -4.870 -2.909 -3.470 1.00 0.00 O ATOM 0 H GLY A 31 -3.536 -1.139 -4.466 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.012 -1.497 -6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.595 -2.495 -6.383 1.00 0.00 H new ATOM 429 N VAL A 32 -6.678 -3.471 -4.578 1.00 0.00 N ATOM 430 CA VAL A 32 -7.122 -4.357 -3.465 1.00 0.00 C ATOM 431 C VAL A 32 -6.961 -5.812 -3.891 1.00 0.00 C ATOM 432 O VAL A 32 -7.366 -6.207 -4.966 1.00 0.00 O ATOM 433 CB VAL A 32 -8.585 -4.070 -3.118 1.00 0.00 C ATOM 434 CG1 VAL A 32 -9.158 -5.209 -2.276 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.665 -2.776 -2.313 1.00 0.00 C ATOM 0 H VAL A 32 -7.303 -3.434 -5.384 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.512 -4.167 -2.582 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.157 -3.978 -4.041 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.199 -4.995 -2.035 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.100 -6.141 -2.838 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.584 -5.304 -1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.705 -2.567 -2.063 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.086 -2.882 -1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.261 -1.954 -2.904 1.00 0.00 H new ATOM 445 N GLN A 33 -6.365 -6.611 -3.054 1.00 0.00 N ATOM 446 CA GLN A 33 -6.164 -8.045 -3.408 1.00 0.00 C ATOM 447 C GLN A 33 -6.160 -8.892 -2.133 1.00 0.00 C ATOM 448 O GLN A 33 -5.503 -8.569 -1.165 1.00 0.00 O ATOM 449 CB GLN A 33 -4.824 -8.208 -4.131 1.00 0.00 C ATOM 450 CG GLN A 33 -4.984 -7.822 -5.603 1.00 0.00 C ATOM 451 CD GLN A 33 -3.603 -7.666 -6.243 1.00 0.00 C ATOM 452 OE1 GLN A 33 -2.816 -8.592 -6.250 1.00 0.00 O ATOM 453 NE2 GLN A 33 -3.274 -6.525 -6.785 1.00 0.00 N ATOM 0 H GLN A 33 -6.008 -6.335 -2.139 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.973 -8.374 -4.060 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.067 -7.581 -3.660 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.479 -9.239 -4.050 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.557 -8.585 -6.130 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.543 -6.890 -5.687 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.935 -5.748 -6.779 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.356 -6.410 -7.215 1.00 0.00 H new ATOM 462 N ASN A 34 -6.888 -9.976 -2.128 1.00 0.00 N ATOM 463 CA ASN A 34 -6.922 -10.843 -0.917 1.00 0.00 C ATOM 464 C ASN A 34 -7.519 -10.059 0.253 1.00 0.00 C ATOM 465 O ASN A 34 -7.390 -10.441 1.399 1.00 0.00 O ATOM 466 CB ASN A 34 -5.501 -11.285 -0.564 1.00 0.00 C ATOM 467 CG ASN A 34 -5.551 -12.611 0.196 1.00 0.00 C ATOM 468 OD1 ASN A 34 -6.519 -12.901 0.871 1.00 0.00 O ATOM 469 ND2 ASN A 34 -4.541 -13.434 0.116 1.00 0.00 N ATOM 0 H ASN A 34 -7.460 -10.298 -2.909 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.535 -11.722 -1.116 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.908 -11.396 -1.472 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.013 -10.524 0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.564 -14.320 0.620 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.728 -13.191 -0.451 1.00 0.00 H new ATOM 476 N GLY A 35 -8.172 -8.964 -0.026 1.00 0.00 N ATOM 477 CA GLY A 35 -8.776 -8.156 1.070 1.00 0.00 C ATOM 478 C GLY A 35 -7.675 -7.404 1.817 1.00 0.00 C ATOM 479 O GLY A 35 -7.798 -7.104 2.988 1.00 0.00 O ATOM 0 H GLY A 35 -8.313 -8.594 -0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.499 -7.451 0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.319 -8.805 1.758 1.00 0.00 H new ATOM 483 N GLN A 36 -6.596 -7.094 1.150 1.00 0.00 N ATOM 484 CA GLN A 36 -5.489 -6.361 1.824 1.00 0.00 C ATOM 485 C GLN A 36 -5.039 -5.196 0.946 1.00 0.00 C ATOM 486 O GLN A 36 -5.002 -5.291 -0.264 1.00 0.00 O ATOM 487 CB GLN A 36 -4.312 -7.305 2.054 1.00 0.00 C ATOM 488 CG GLN A 36 -3.860 -7.892 0.716 1.00 0.00 C ATOM 489 CD GLN A 36 -2.339 -8.058 0.719 1.00 0.00 C ATOM 490 OE1 GLN A 36 -1.632 -7.284 0.105 1.00 0.00 O ATOM 491 NE2 GLN A 36 -1.803 -9.043 1.387 1.00 0.00 N ATOM 0 H GLN A 36 -6.434 -7.317 0.168 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.842 -5.981 2.783 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.488 -6.768 2.525 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.602 -8.105 2.735 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.341 -8.856 0.548 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.163 -7.238 -0.101 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.397 -9.693 1.902 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.790 -9.163 1.394 1.00 0.00 H new ATOM 500 N TRP A 37 -4.706 -4.093 1.551 1.00 0.00 N ATOM 501 CA TRP A 37 -4.272 -2.913 0.777 1.00 0.00 C ATOM 502 C TRP A 37 -2.830 -3.042 0.301 1.00 0.00 C ATOM 503 O TRP A 37 -1.940 -3.408 1.043 1.00 0.00 O ATOM 504 CB TRP A 37 -4.404 -1.706 1.679 1.00 0.00 C ATOM 505 CG TRP A 37 -5.711 -1.080 1.442 1.00 0.00 C ATOM 506 CD1 TRP A 37 -6.504 -0.650 2.409 1.00 0.00 C ATOM 507 CD2 TRP A 37 -6.381 -0.797 0.186 1.00 0.00 C ATOM 508 NE1 TRP A 37 -7.638 -0.114 1.860 1.00 0.00 N ATOM 509 CE2 TRP A 37 -7.615 -0.180 0.476 1.00 0.00 C ATOM 510 CE3 TRP A 37 -6.043 -1.014 -1.162 1.00 0.00 C ATOM 511 CZ2 TRP A 37 -8.490 0.211 -0.541 1.00 0.00 C ATOM 512 CZ3 TRP A 37 -6.917 -0.622 -2.179 1.00 0.00 C ATOM 513 CH2 TRP A 37 -8.137 -0.012 -1.871 1.00 0.00 C ATOM 0 H TRP A 37 -4.718 -3.963 2.563 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.894 -2.818 -0.113 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.312 -2.003 2.724 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.603 -0.995 1.478 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -6.291 -0.712 3.466 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -8.405 0.284 2.402 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -5.104 -1.486 -1.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -9.431 0.682 -0.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -6.648 -0.791 -3.211 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -8.806 0.287 -2.664 1.00 0.00 H new ATOM 524 N CYS A 38 -2.601 -2.709 -0.937 1.00 0.00 N ATOM 525 CA CYS A 38 -1.225 -2.769 -1.489 1.00 0.00 C ATOM 526 C CYS A 38 -0.928 -1.439 -2.186 1.00 0.00 C ATOM 527 O CYS A 38 -1.810 -0.798 -2.719 1.00 0.00 O ATOM 528 CB CYS A 38 -1.119 -3.920 -2.485 1.00 0.00 C ATOM 529 SG CYS A 38 -2.262 -3.640 -3.855 1.00 0.00 S ATOM 0 H CYS A 38 -3.316 -2.395 -1.594 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.504 -2.937 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.098 -3.998 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.350 -4.864 -1.992 1.00 0.00 H new ATOM 534 N GLY A 39 0.300 -1.011 -2.167 1.00 0.00 N ATOM 535 CA GLY A 39 0.649 0.291 -2.807 1.00 0.00 C ATOM 536 C GLY A 39 1.005 0.084 -4.278 1.00 0.00 C ATOM 537 O GLY A 39 1.913 -0.652 -4.612 1.00 0.00 O ATOM 0 H GLY A 39 1.081 -1.505 -1.736 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.191 0.981 -2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.490 0.747 -2.284 1.00 0.00 H new ATOM 541 N ILE A 40 0.303 0.741 -5.160 1.00 0.00 N ATOM 542 CA ILE A 40 0.605 0.598 -6.610 1.00 0.00 C ATOM 543 C ILE A 40 1.664 1.626 -7.000 1.00 0.00 C ATOM 544 O ILE A 40 1.472 2.818 -6.865 1.00 0.00 O ATOM 545 CB ILE A 40 -0.672 0.829 -7.422 1.00 0.00 C ATOM 546 CG1 ILE A 40 -1.616 -0.354 -7.208 1.00 0.00 C ATOM 547 CG2 ILE A 40 -0.341 0.957 -8.915 1.00 0.00 C ATOM 548 CD1 ILE A 40 -2.735 -0.305 -8.242 1.00 0.00 C ATOM 0 H ILE A 40 -0.468 1.371 -4.938 1.00 0.00 H new ATOM 0 HA ILE A 40 0.979 -0.405 -6.815 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.146 1.752 -7.090 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.067 -1.292 -7.295 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.034 -0.322 -6.202 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.260 1.121 -9.479 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.333 1.800 -9.067 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.139 0.041 -9.261 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.408 -1.149 -8.090 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.290 0.627 -8.133 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.308 -0.358 -9.243 1.00 0.00 H new ATOM 560 N ASP A 41 2.779 1.170 -7.487 1.00 0.00 N ATOM 561 CA ASP A 41 3.857 2.113 -7.893 1.00 0.00 C ATOM 562 C ASP A 41 4.317 1.767 -9.307 1.00 0.00 C ATOM 563 O ASP A 41 4.523 0.616 -9.638 1.00 0.00 O ATOM 564 CB ASP A 41 5.036 1.992 -6.925 1.00 0.00 C ATOM 565 CG ASP A 41 6.192 2.866 -7.416 1.00 0.00 C ATOM 566 OD1 ASP A 41 6.048 4.077 -7.381 1.00 0.00 O ATOM 567 OD2 ASP A 41 7.200 2.309 -7.819 1.00 0.00 O ATOM 0 H ASP A 41 2.993 0.182 -7.623 1.00 0.00 H new ATOM 0 HA ASP A 41 3.479 3.135 -7.870 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.732 2.301 -5.925 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.357 0.953 -6.854 1.00 0.00 H new