USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 23 ASN : amide:sc= 2.61 K(o=2.6,f=-9!) USER MOD Set 1.2: A 25 ASN : amide:sc= 0 X(o=2.6,f=2.5) USER MOD Set 2.1: A 12 LYS NZ :NH3+ -109:sc= 0.378 (180deg=0) USER MOD Set 2.2: A 20 TYR OH : rot 30:sc= 0.149 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0546 USER MOD Single : A 21 TYR OH : rot 42:sc= 1.32 USER MOD Single : A 24 HIS : no HD1:sc= -0.0357 X(o=-0.036,f=-0.41) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.193 F(o=-1.1,f=-0.19) USER MOD Single : A 28 SER OG : rot 180:sc= 0.122 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.342 F(o=-1.4,f=-0.34) USER MOD Single : A 32 HIS : no HD1:sc= -0.557 K(o=-0.56,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 49 N LEU A 5 -6.635 -9.354 -9.752 1.00 0.00 N ATOM 50 CA LEU A 5 -6.403 -9.364 -8.319 1.00 0.00 C ATOM 51 C LEU A 5 -6.567 -10.766 -7.752 1.00 0.00 C ATOM 52 O LEU A 5 -7.636 -11.370 -7.860 1.00 0.00 O ATOM 53 CB LEU A 5 -7.358 -8.402 -7.612 1.00 0.00 C ATOM 54 CG LEU A 5 -6.740 -7.615 -6.455 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.501 -6.865 -6.926 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.764 -6.660 -5.857 1.00 0.00 C ATOM 0 HA LEU A 5 -5.378 -9.036 -8.145 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.748 -7.696 -8.345 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.208 -8.970 -7.233 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.436 -8.315 -5.677 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.073 -6.310 -6.092 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.767 -7.576 -7.304 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.776 -6.171 -7.720 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.309 -6.107 -5.035 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.100 -5.961 -6.623 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.617 -7.228 -5.485 1.00 0.00 H new ATOM 68 N PRO A 6 -5.490 -11.308 -7.171 1.00 0.00 N ATOM 69 CA PRO A 6 -5.513 -12.604 -6.494 1.00 0.00 C ATOM 70 C PRO A 6 -6.345 -12.564 -5.210 1.00 0.00 C ATOM 71 O PRO A 6 -6.629 -11.488 -4.676 1.00 0.00 O ATOM 72 CB PRO A 6 -4.035 -12.875 -6.167 1.00 0.00 C ATOM 73 CG PRO A 6 -3.262 -11.908 -6.997 1.00 0.00 C ATOM 74 CD PRO A 6 -4.148 -10.709 -7.148 1.00 0.00 C ATOM 0 HA PRO A 6 -5.968 -13.378 -7.112 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.834 -12.730 -5.106 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.762 -13.903 -6.405 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.321 -11.642 -6.515 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.013 -12.336 -7.968 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.030 -10.010 -6.320 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.933 -10.158 -8.064 1.00 0.00 H new ATOM 82 N PRO A 7 -6.744 -13.737 -4.697 1.00 0.00 N ATOM 83 CA PRO A 7 -7.551 -13.832 -3.476 1.00 0.00 C ATOM 84 C PRO A 7 -6.794 -13.350 -2.240 1.00 0.00 C ATOM 85 O PRO A 7 -5.629 -13.697 -2.036 1.00 0.00 O ATOM 86 CB PRO A 7 -7.868 -15.326 -3.363 1.00 0.00 C ATOM 87 CG PRO A 7 -6.822 -16.012 -4.172 1.00 0.00 C ATOM 88 CD PRO A 7 -6.450 -15.058 -5.270 1.00 0.00 C ATOM 0 HA PRO A 7 -8.439 -13.202 -3.529 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.842 -15.656 -2.325 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.866 -15.546 -3.742 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.955 -16.258 -3.559 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.199 -16.949 -4.582 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.399 -15.151 -5.543 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.031 -15.241 -6.174 1.00 0.00 H new ATOM 96 N GLY A 8 -7.459 -12.542 -1.428 1.00 0.00 N ATOM 97 CA GLY A 8 -6.833 -12.015 -0.233 1.00 0.00 C ATOM 98 C GLY A 8 -6.405 -10.577 -0.409 1.00 0.00 C ATOM 99 O GLY A 8 -6.015 -9.921 0.551 1.00 0.00 O ATOM 0 H GLY A 8 -8.422 -12.241 -1.575 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.529 -12.087 0.603 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.965 -12.624 0.021 1.00 0.00 H new ATOM 103 N TRP A 9 -6.488 -10.082 -1.633 1.00 0.00 N ATOM 104 CA TRP A 9 -6.073 -8.719 -1.937 1.00 0.00 C ATOM 105 C TRP A 9 -7.267 -7.770 -1.949 1.00 0.00 C ATOM 106 O TRP A 9 -8.277 -8.037 -2.601 1.00 0.00 O ATOM 107 CB TRP A 9 -5.360 -8.681 -3.287 1.00 0.00 C ATOM 108 CG TRP A 9 -4.015 -9.328 -3.256 1.00 0.00 C ATOM 109 CD1 TRP A 9 -3.708 -10.614 -3.591 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.790 -8.716 -2.853 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.360 -10.835 -3.430 1.00 0.00 N ATOM 112 CE2 TRP A 9 -1.775 -9.682 -2.974 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.455 -7.439 -2.405 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.446 -9.406 -2.663 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.143 -7.169 -2.095 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.150 -8.145 -2.223 1.00 0.00 C ATOM 0 H TRP A 9 -6.840 -10.604 -2.436 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.387 -8.390 -1.157 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -5.979 -9.179 -4.033 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.251 -7.644 -3.605 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.419 -11.351 -3.933 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.875 -11.712 -3.619 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.212 -6.676 -2.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.322 -10.159 -2.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.874 -6.183 -1.746 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.871 -7.899 -1.970 1.00 0.00 H new ATOM 127 N GLU A 10 -7.147 -6.668 -1.221 1.00 0.00 N ATOM 128 CA GLU A 10 -8.197 -5.666 -1.165 1.00 0.00 C ATOM 129 C GLU A 10 -7.698 -4.348 -1.755 1.00 0.00 C ATOM 130 O GLU A 10 -6.521 -4.011 -1.628 1.00 0.00 O ATOM 131 CB GLU A 10 -8.646 -5.465 0.288 1.00 0.00 C ATOM 132 CG GLU A 10 -9.976 -4.739 0.436 1.00 0.00 C ATOM 133 CD GLU A 10 -11.011 -5.165 -0.589 1.00 0.00 C ATOM 134 OE1 GLU A 10 -11.731 -6.154 -0.339 1.00 0.00 O ATOM 135 OE2 GLU A 10 -11.120 -4.502 -1.640 1.00 0.00 O ATOM 0 H GLU A 10 -6.326 -6.447 -0.658 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.049 -6.008 -1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.721 -6.439 0.771 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.877 -4.904 0.820 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.370 -4.918 1.436 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.808 -3.666 0.347 1.00 0.00 H new ATOM 142 N GLU A 11 -8.591 -3.611 -2.399 1.00 0.00 N ATOM 143 CA GLU A 11 -8.237 -2.328 -2.987 1.00 0.00 C ATOM 144 C GLU A 11 -8.455 -1.214 -1.970 1.00 0.00 C ATOM 145 O GLU A 11 -9.588 -0.945 -1.565 1.00 0.00 O ATOM 146 CB GLU A 11 -9.069 -2.067 -4.244 1.00 0.00 C ATOM 147 CG GLU A 11 -8.425 -1.082 -5.213 1.00 0.00 C ATOM 148 CD GLU A 11 -8.985 -1.183 -6.620 1.00 0.00 C ATOM 149 OE1 GLU A 11 -10.174 -1.547 -6.771 1.00 0.00 O ATOM 150 OE2 GLU A 11 -8.243 -0.893 -7.583 1.00 0.00 O ATOM 0 H GLU A 11 -9.567 -3.880 -2.528 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.185 -2.350 -3.270 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.238 -3.012 -4.760 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.047 -1.686 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.571 -0.068 -4.842 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.350 -1.259 -5.242 1.00 0.00 H new ATOM 157 N LYS A 12 -7.375 -0.580 -1.550 1.00 0.00 N ATOM 158 CA LYS A 12 -7.457 0.472 -0.548 1.00 0.00 C ATOM 159 C LYS A 12 -6.664 1.689 -0.992 1.00 0.00 C ATOM 160 O LYS A 12 -5.661 1.565 -1.687 1.00 0.00 O ATOM 161 CB LYS A 12 -6.929 -0.027 0.797 1.00 0.00 C ATOM 162 CG LYS A 12 -7.968 -0.749 1.634 1.00 0.00 C ATOM 163 CD LYS A 12 -8.032 -0.195 3.050 1.00 0.00 C ATOM 164 CE LYS A 12 -6.781 -0.521 3.844 1.00 0.00 C ATOM 165 NZ LYS A 12 -6.509 0.501 4.892 1.00 0.00 N ATOM 0 H LYS A 12 -6.431 -0.773 -1.885 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.504 0.753 -0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.088 -0.698 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.546 0.822 1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.946 -0.655 1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.732 -1.813 1.669 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.165 0.886 3.011 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.903 -0.605 3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.892 -1.500 4.311 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.928 -0.585 3.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.676 1.062 4.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.333 1.129 4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.328 0.027 5.800 1.00 0.00 H new ATOM 179 N VAL A 13 -7.104 2.862 -0.586 1.00 0.00 N ATOM 180 CA VAL A 13 -6.415 4.087 -0.948 1.00 0.00 C ATOM 181 C VAL A 13 -5.825 4.741 0.296 1.00 0.00 C ATOM 182 O VAL A 13 -6.461 4.779 1.353 1.00 0.00 O ATOM 183 CB VAL A 13 -7.358 5.067 -1.703 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.472 6.417 -1.013 1.00 0.00 C ATOM 185 CG2 VAL A 13 -6.894 5.256 -3.135 1.00 0.00 C ATOM 0 H VAL A 13 -7.933 2.995 -0.007 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.601 3.835 -1.628 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.349 4.614 -1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.142 7.061 -1.582 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.869 6.279 -0.007 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.487 6.880 -0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.566 5.945 -3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.883 5.664 -3.139 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.899 4.295 -3.649 1.00 0.00 H new ATOM 195 N ASP A 14 -4.593 5.207 0.189 1.00 0.00 N ATOM 196 CA ASP A 14 -3.973 5.929 1.285 1.00 0.00 C ATOM 197 C ASP A 14 -4.532 7.349 1.328 1.00 0.00 C ATOM 198 O ASP A 14 -5.056 7.841 0.328 1.00 0.00 O ATOM 199 CB ASP A 14 -2.442 5.904 1.152 1.00 0.00 C ATOM 200 CG ASP A 14 -1.835 7.229 0.739 1.00 0.00 C ATOM 201 OD1 ASP A 14 -2.243 7.776 -0.300 1.00 0.00 O ATOM 202 OD2 ASP A 14 -0.929 7.715 1.445 1.00 0.00 O ATOM 0 H ASP A 14 -4.007 5.100 -0.639 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.209 5.444 2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.010 5.600 2.106 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.164 5.145 0.420 1.00 0.00 H new ATOM 207 N ASN A 15 -4.423 8.008 2.471 1.00 0.00 N ATOM 208 CA ASN A 15 -5.084 9.298 2.674 1.00 0.00 C ATOM 209 C ASN A 15 -4.437 10.428 1.872 1.00 0.00 C ATOM 210 O ASN A 15 -4.904 11.568 1.913 1.00 0.00 O ATOM 211 CB ASN A 15 -5.112 9.654 4.165 1.00 0.00 C ATOM 212 CG ASN A 15 -3.782 10.167 4.678 1.00 0.00 C ATOM 213 OD1 ASN A 15 -2.810 9.419 4.778 1.00 0.00 O ATOM 214 ND2 ASN A 15 -3.733 11.442 5.032 1.00 0.00 N ATOM 0 H ASN A 15 -3.886 7.677 3.273 1.00 0.00 H new ATOM 0 HA ASN A 15 -6.104 9.191 2.305 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.878 10.410 4.338 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.400 8.772 4.738 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.868 11.836 5.403 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.560 12.031 4.934 1.00 0.00 H new ATOM 221 N LEU A 16 -3.377 10.122 1.137 1.00 0.00 N ATOM 222 CA LEU A 16 -2.731 11.116 0.294 1.00 0.00 C ATOM 223 C LEU A 16 -3.161 10.947 -1.161 1.00 0.00 C ATOM 224 O LEU A 16 -2.971 11.844 -1.982 1.00 0.00 O ATOM 225 CB LEU A 16 -1.210 11.022 0.419 1.00 0.00 C ATOM 226 CG LEU A 16 -0.611 11.841 1.565 1.00 0.00 C ATOM 227 CD1 LEU A 16 0.511 11.073 2.245 1.00 0.00 C ATOM 228 CD2 LEU A 16 -0.103 13.180 1.053 1.00 0.00 C ATOM 0 H LEU A 16 -2.948 9.197 1.108 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.042 12.105 0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.934 9.976 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.761 11.351 -0.518 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.395 12.025 2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.923 11.673 3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.120 10.138 2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.295 10.856 1.520 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.320 13.749 1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.665 13.013 0.298 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.929 13.738 0.613 1.00 0.00 H new ATOM 240 N GLY A 17 -3.734 9.791 -1.477 1.00 0.00 N ATOM 241 CA GLY A 17 -4.287 9.575 -2.800 1.00 0.00 C ATOM 242 C GLY A 17 -3.536 8.533 -3.608 1.00 0.00 C ATOM 243 O GLY A 17 -3.472 8.628 -4.834 1.00 0.00 O ATOM 0 H GLY A 17 -3.825 9.000 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.328 9.267 -2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.282 10.519 -3.345 1.00 0.00 H new ATOM 247 N ARG A 18 -2.969 7.538 -2.939 1.00 0.00 N ATOM 248 CA ARG A 18 -2.285 6.455 -3.638 1.00 0.00 C ATOM 249 C ARG A 18 -3.050 5.151 -3.456 1.00 0.00 C ATOM 250 O ARG A 18 -3.141 4.620 -2.347 1.00 0.00 O ATOM 251 CB ARG A 18 -0.830 6.297 -3.158 1.00 0.00 C ATOM 252 CG ARG A 18 -0.219 7.581 -2.620 1.00 0.00 C ATOM 253 CD ARG A 18 1.146 7.334 -2.006 1.00 0.00 C ATOM 254 NE ARG A 18 1.186 7.692 -0.591 1.00 0.00 N ATOM 255 CZ ARG A 18 2.290 8.066 0.051 1.00 0.00 C ATOM 256 NH1 ARG A 18 3.447 8.157 -0.589 1.00 0.00 N ATOM 257 NH2 ARG A 18 2.240 8.342 1.339 1.00 0.00 N ATOM 0 H ARG A 18 -2.968 7.457 -1.922 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.254 6.707 -4.698 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.795 5.535 -2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.221 5.935 -3.986 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.130 8.308 -3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.882 8.015 -1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.410 6.283 -2.121 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.896 7.911 -2.547 1.00 0.00 H new ATOM 0 HE ARG A 18 0.315 7.653 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.498 7.939 -1.584 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.287 8.445 -0.086 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.356 8.269 1.842 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.085 8.629 1.832 1.00 0.00 H new ATOM 271 N THR A 19 -3.635 4.670 -4.543 1.00 0.00 N ATOM 272 CA THR A 19 -4.375 3.419 -4.537 1.00 0.00 C ATOM 273 C THR A 19 -3.436 2.224 -4.439 1.00 0.00 C ATOM 274 O THR A 19 -2.679 1.935 -5.366 1.00 0.00 O ATOM 275 CB THR A 19 -5.221 3.285 -5.813 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.429 4.584 -6.387 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.559 2.627 -5.516 1.00 0.00 C ATOM 0 H THR A 19 -3.610 5.135 -5.451 1.00 0.00 H new ATOM 0 HA THR A 19 -5.027 3.432 -3.664 1.00 0.00 H new ATOM 0 HB THR A 19 -4.685 2.653 -6.520 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.967 4.499 -7.202 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.137 2.545 -6.437 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.392 1.632 -5.103 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.110 3.231 -4.795 1.00 0.00 H new ATOM 285 N TYR A 20 -3.481 1.542 -3.311 1.00 0.00 N ATOM 286 CA TYR A 20 -2.669 0.361 -3.117 1.00 0.00 C ATOM 287 C TYR A 20 -3.540 -0.869 -2.945 1.00 0.00 C ATOM 288 O TYR A 20 -4.769 -0.784 -2.923 1.00 0.00 O ATOM 289 CB TYR A 20 -1.729 0.526 -1.915 1.00 0.00 C ATOM 290 CG TYR A 20 -2.430 0.708 -0.584 1.00 0.00 C ATOM 291 CD1 TYR A 20 -2.824 1.969 -0.148 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.683 -0.378 0.243 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.452 2.137 1.069 1.00 0.00 C ATOM 294 CE2 TYR A 20 -3.310 -0.214 1.463 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.692 1.046 1.871 1.00 0.00 C ATOM 296 OH TYR A 20 -4.315 1.215 3.085 1.00 0.00 O ATOM 0 H TYR A 20 -4.072 1.787 -2.516 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.057 0.228 -4.009 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.083 -0.350 -1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.084 1.387 -2.091 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.635 2.830 -0.772 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.385 -1.367 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.754 3.123 1.391 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.500 -1.069 2.094 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.920 1.985 3.038 1.00 0.00 H new ATOM 306 N TYR A 21 -2.901 -2.013 -2.829 1.00 0.00 N ATOM 307 CA TYR A 21 -3.611 -3.252 -2.621 1.00 0.00 C ATOM 308 C TYR A 21 -3.129 -3.905 -1.341 1.00 0.00 C ATOM 309 O TYR A 21 -1.936 -4.156 -1.169 1.00 0.00 O ATOM 310 CB TYR A 21 -3.430 -4.180 -3.822 1.00 0.00 C ATOM 311 CG TYR A 21 -4.070 -3.636 -5.081 1.00 0.00 C ATOM 312 CD1 TYR A 21 -5.434 -3.772 -5.297 1.00 0.00 C ATOM 313 CD2 TYR A 21 -3.316 -2.970 -6.039 1.00 0.00 C ATOM 314 CE1 TYR A 21 -6.030 -3.264 -6.434 1.00 0.00 C ATOM 315 CE2 TYR A 21 -3.907 -2.455 -7.177 1.00 0.00 C ATOM 316 CZ TYR A 21 -5.264 -2.605 -7.371 1.00 0.00 C ATOM 317 OH TYR A 21 -5.853 -2.094 -8.505 1.00 0.00 O ATOM 0 H TYR A 21 -1.887 -2.109 -2.876 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.677 -3.046 -2.523 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.366 -4.336 -3.998 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.861 -5.154 -3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.039 -4.284 -4.563 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.252 -2.853 -5.892 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.092 -3.383 -6.588 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.308 -1.937 -7.912 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.705 -1.671 -8.269 1.00 0.00 H new ATOM 327 N VAL A 22 -4.062 -4.146 -0.440 1.00 0.00 N ATOM 328 CA VAL A 22 -3.748 -4.675 0.871 1.00 0.00 C ATOM 329 C VAL A 22 -4.154 -6.136 0.969 1.00 0.00 C ATOM 330 O VAL A 22 -5.329 -6.481 0.834 1.00 0.00 O ATOM 331 CB VAL A 22 -4.445 -3.851 1.982 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.918 -3.637 1.667 1.00 0.00 C ATOM 333 CG2 VAL A 22 -4.284 -4.501 3.349 1.00 0.00 C ATOM 0 H VAL A 22 -5.056 -3.981 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.670 -4.601 1.014 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.955 -2.878 2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.380 -3.056 2.465 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.014 -3.099 0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.417 -4.603 1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.786 -3.894 4.102 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.726 -5.497 3.332 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.224 -4.578 3.593 1.00 0.00 H new ATOM 343 N ASN A 23 -3.176 -6.999 1.166 1.00 0.00 N ATOM 344 CA ASN A 23 -3.458 -8.407 1.372 1.00 0.00 C ATOM 345 C ASN A 23 -4.018 -8.616 2.777 1.00 0.00 C ATOM 346 O ASN A 23 -3.684 -7.880 3.699 1.00 0.00 O ATOM 347 CB ASN A 23 -2.198 -9.254 1.167 1.00 0.00 C ATOM 348 CG ASN A 23 -2.522 -10.713 0.894 1.00 0.00 C ATOM 349 OD1 ASN A 23 -2.958 -11.440 1.785 1.00 0.00 O ATOM 350 ND2 ASN A 23 -2.313 -11.154 -0.332 1.00 0.00 N ATOM 0 H ASN A 23 -2.186 -6.753 1.188 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.198 -8.727 0.638 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.623 -8.850 0.334 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.568 -9.184 2.053 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.514 -12.126 -0.565 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.950 -10.523 -1.046 1.00 0.00 H new ATOM 357 N HIS A 24 -4.888 -9.592 2.934 1.00 0.00 N ATOM 358 CA HIS A 24 -5.475 -9.884 4.236 1.00 0.00 C ATOM 359 C HIS A 24 -4.697 -10.984 4.942 1.00 0.00 C ATOM 360 O HIS A 24 -4.535 -10.969 6.158 1.00 0.00 O ATOM 361 CB HIS A 24 -6.937 -10.306 4.080 1.00 0.00 C ATOM 362 CG HIS A 24 -7.868 -9.171 3.785 1.00 0.00 C ATOM 363 ND1 HIS A 24 -9.238 -9.300 3.797 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.616 -7.878 3.473 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.789 -8.140 3.505 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.832 -7.255 3.306 1.00 0.00 N ATOM 0 H HIS A 24 -5.208 -10.199 2.180 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.428 -8.977 4.839 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.009 -11.040 3.278 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.262 -10.801 4.995 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.643 -7.421 3.374 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.849 -7.946 3.439 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.970 -6.273 3.068 1.00 0.00 H new ATOM 375 N ASN A 25 -4.203 -11.925 4.157 1.00 0.00 N ATOM 376 CA ASN A 25 -3.491 -13.084 4.676 1.00 0.00 C ATOM 377 C ASN A 25 -2.000 -12.791 4.871 1.00 0.00 C ATOM 378 O ASN A 25 -1.366 -13.335 5.773 1.00 0.00 O ATOM 379 CB ASN A 25 -3.726 -14.278 3.734 1.00 0.00 C ATOM 380 CG ASN A 25 -2.471 -14.792 3.054 1.00 0.00 C ATOM 381 OD1 ASN A 25 -1.677 -15.526 3.639 1.00 0.00 O ATOM 382 ND2 ASN A 25 -2.303 -14.416 1.794 1.00 0.00 N ATOM 0 H ASN A 25 -4.283 -11.909 3.140 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.880 -13.332 5.663 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.176 -15.092 4.303 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.446 -13.987 2.970 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.489 -14.737 1.270 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.988 -13.806 1.348 1.00 0.00 H new ATOM 389 N ASN A 26 -1.446 -11.925 4.033 1.00 0.00 N ATOM 390 CA ASN A 26 -0.037 -11.548 4.152 1.00 0.00 C ATOM 391 C ASN A 26 0.098 -10.086 4.564 1.00 0.00 C ATOM 392 O ASN A 26 1.166 -9.641 4.981 1.00 0.00 O ATOM 393 CB ASN A 26 0.696 -11.793 2.830 1.00 0.00 C ATOM 394 CG ASN A 26 1.595 -13.017 2.874 1.00 0.00 C ATOM 395 OD1 ASN A 26 1.254 -13.978 3.719 1.00 0.00 O flip ATOM 396 ND2 ASN A 26 2.580 -13.105 2.142 1.00 0.00 N flip ATOM 0 H ASN A 26 -1.944 -11.471 3.267 1.00 0.00 H new ATOM 0 HA ASN A 26 0.417 -12.168 4.925 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.036 -11.914 2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.295 -10.916 2.584 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.811 -12.344 1.504 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.166 -13.939 2.173 1.00 0.00 H new ATOM 403 N ARG A 27 -1.010 -9.360 4.448 1.00 0.00 N ATOM 404 CA ARG A 27 -1.084 -7.936 4.794 1.00 0.00 C ATOM 405 C ARG A 27 -0.005 -7.099 4.105 1.00 0.00 C ATOM 406 O ARG A 27 0.523 -6.149 4.686 1.00 0.00 O ATOM 407 CB ARG A 27 -1.034 -7.722 6.308 1.00 0.00 C ATOM 408 CG ARG A 27 -1.866 -8.715 7.104 1.00 0.00 C ATOM 409 CD ARG A 27 -2.433 -8.081 8.366 1.00 0.00 C ATOM 410 NE ARG A 27 -2.718 -6.657 8.192 1.00 0.00 N ATOM 411 CZ ARG A 27 -3.930 -6.118 8.307 1.00 0.00 C ATOM 412 NH1 ARG A 27 -4.963 -6.871 8.661 1.00 0.00 N ATOM 413 NH2 ARG A 27 -4.099 -4.819 8.098 1.00 0.00 N ATOM 0 H ARG A 27 -1.892 -9.743 4.108 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.049 -7.589 4.423 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.003 -7.786 6.639 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.379 -6.713 6.533 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.682 -9.087 6.484 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.251 -9.574 7.372 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.348 -8.600 8.651 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.725 -8.210 9.185 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.939 -6.038 7.968 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.830 -7.865 8.846 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.891 -6.456 8.748 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.301 -4.234 7.849 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.027 -4.405 8.186 1.00 0.00 H new ATOM 427 N SER A 28 0.321 -7.453 2.874 1.00 0.00 N ATOM 428 CA SER A 28 1.207 -6.646 2.058 1.00 0.00 C ATOM 429 C SER A 28 0.441 -5.447 1.509 1.00 0.00 C ATOM 430 O SER A 28 -0.678 -5.596 1.016 1.00 0.00 O ATOM 431 CB SER A 28 1.759 -7.501 0.920 1.00 0.00 C ATOM 432 OG SER A 28 1.370 -8.858 1.087 1.00 0.00 O ATOM 0 H SER A 28 -0.018 -8.300 2.417 1.00 0.00 H new ATOM 0 HA SER A 28 2.040 -6.280 2.659 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.393 -7.126 -0.036 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.846 -7.428 0.896 1.00 0.00 H new ATOM 0 HG SER A 28 1.729 -9.394 0.350 1.00 0.00 H new ATOM 438 N THR A 29 1.033 -4.265 1.614 1.00 0.00 N ATOM 439 CA THR A 29 0.373 -3.034 1.196 1.00 0.00 C ATOM 440 C THR A 29 1.187 -2.307 0.126 1.00 0.00 C ATOM 441 O THR A 29 1.795 -1.268 0.391 1.00 0.00 O ATOM 442 CB THR A 29 0.167 -2.096 2.402 1.00 0.00 C ATOM 443 OG1 THR A 29 1.253 -2.243 3.328 1.00 0.00 O ATOM 444 CG2 THR A 29 -1.140 -2.407 3.112 1.00 0.00 C ATOM 0 H THR A 29 1.973 -4.132 1.987 1.00 0.00 H new ATOM 0 HA THR A 29 -0.595 -3.307 0.777 1.00 0.00 H new ATOM 0 HB THR A 29 0.133 -1.071 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.116 -1.643 4.091 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.263 -1.732 3.959 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.971 -2.275 2.419 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.125 -3.437 3.468 1.00 0.00 H new ATOM 452 N GLN A 30 1.204 -2.858 -1.081 1.00 0.00 N ATOM 453 CA GLN A 30 2.004 -2.292 -2.162 1.00 0.00 C ATOM 454 C GLN A 30 1.127 -1.576 -3.187 1.00 0.00 C ATOM 455 O GLN A 30 0.074 -2.082 -3.575 1.00 0.00 O ATOM 456 CB GLN A 30 2.844 -3.376 -2.841 1.00 0.00 C ATOM 457 CG GLN A 30 2.061 -4.603 -3.282 1.00 0.00 C ATOM 458 CD GLN A 30 2.927 -5.598 -4.005 1.00 0.00 C ATOM 459 OE1 GLN A 30 2.444 -6.081 -5.125 1.00 0.00 O flip ATOM 460 NE2 GLN A 30 4.025 -5.924 -3.563 1.00 0.00 N flip ATOM 0 H GLN A 30 0.676 -3.692 -1.336 1.00 0.00 H new ATOM 0 HA GLN A 30 2.677 -1.556 -1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.336 -2.943 -3.712 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.630 -3.691 -2.155 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.613 -5.079 -2.410 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.242 -4.295 -3.933 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.362 -5.523 -2.688 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.600 -6.596 -4.071 1.00 0.00 H new ATOM 469 N TRP A 31 1.574 -0.405 -3.638 1.00 0.00 N ATOM 470 CA TRP A 31 0.798 0.396 -4.584 1.00 0.00 C ATOM 471 C TRP A 31 1.238 0.164 -6.028 1.00 0.00 C ATOM 472 O TRP A 31 1.041 1.021 -6.882 1.00 0.00 O ATOM 473 CB TRP A 31 0.887 1.901 -4.274 1.00 0.00 C ATOM 474 CG TRP A 31 1.756 2.272 -3.104 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.100 2.073 -2.982 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.343 2.946 -1.910 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.544 2.561 -1.779 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.485 3.104 -1.104 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.119 3.426 -1.445 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.435 3.722 0.144 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.071 4.040 -0.211 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.222 4.185 0.571 1.00 0.00 C ATOM 0 H TRP A 31 2.465 0.009 -3.365 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.235 0.068 -4.469 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.261 2.415 -5.159 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.120 2.276 -4.090 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.725 1.600 -3.725 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.506 2.525 -1.443 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.775 3.319 -2.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.322 3.831 0.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.872 4.416 0.158 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.151 4.673 1.532 1.00 0.00 H new ATOM 493 N HIS A 32 1.837 -0.985 -6.312 1.00 0.00 N ATOM 494 CA HIS A 32 2.196 -1.309 -7.694 1.00 0.00 C ATOM 495 C HIS A 32 1.397 -2.501 -8.188 1.00 0.00 C ATOM 496 O HIS A 32 1.649 -3.006 -9.281 1.00 0.00 O ATOM 497 CB HIS A 32 3.702 -1.581 -7.885 1.00 0.00 C ATOM 498 CG HIS A 32 4.419 -2.142 -6.696 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.703 -3.483 -6.548 1.00 0.00 N ATOM 500 CD2 HIS A 32 4.942 -1.528 -5.612 1.00 0.00 C ATOM 501 CE1 HIS A 32 5.365 -3.668 -5.424 1.00 0.00 C ATOM 502 NE2 HIS A 32 5.523 -2.497 -4.837 1.00 0.00 N ATOM 0 H HIS A 32 2.082 -1.697 -5.624 1.00 0.00 H new ATOM 0 HA HIS A 32 1.952 -0.426 -8.284 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.824 -2.272 -8.719 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.187 -0.648 -8.171 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.908 -0.470 -5.397 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.718 -4.617 -5.047 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.000 -2.339 -3.950 1.00 0.00 H new ATOM 511 N ARG A 33 0.430 -2.929 -7.374 1.00 0.00 N ATOM 512 CA ARG A 33 -0.425 -4.079 -7.687 1.00 0.00 C ATOM 513 C ARG A 33 0.379 -5.379 -7.702 1.00 0.00 C ATOM 514 O ARG A 33 1.450 -5.456 -8.296 1.00 0.00 O ATOM 515 CB ARG A 33 -1.143 -3.882 -9.029 1.00 0.00 C ATOM 516 CG ARG A 33 -2.360 -4.781 -9.211 1.00 0.00 C ATOM 517 CD ARG A 33 -3.320 -4.238 -10.263 1.00 0.00 C ATOM 518 NE ARG A 33 -2.654 -3.375 -11.237 1.00 0.00 N ATOM 519 CZ ARG A 33 -2.933 -2.079 -11.401 1.00 0.00 C ATOM 520 NH1 ARG A 33 -3.880 -1.494 -10.671 1.00 0.00 N ATOM 521 NH2 ARG A 33 -2.271 -1.369 -12.304 1.00 0.00 N ATOM 0 H ARG A 33 0.216 -2.489 -6.479 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.176 -4.152 -6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.455 -2.841 -9.114 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.438 -4.071 -9.839 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.033 -5.780 -9.500 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.883 -4.880 -8.260 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.792 -5.071 -10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.115 -3.678 -9.770 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.932 -3.788 -11.828 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.399 -2.036 -9.980 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.087 -0.504 -10.803 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.550 -1.812 -12.873 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.483 -0.379 -12.430 1.00 0.00 H new ATOM 535 N PRO A 34 -0.114 -6.414 -7.007 1.00 0.00 N ATOM 536 CA PRO A 34 0.515 -7.741 -7.010 1.00 0.00 C ATOM 537 C PRO A 34 0.531 -8.371 -8.400 1.00 0.00 C ATOM 538 O PRO A 34 -0.375 -9.123 -8.768 1.00 0.00 O ATOM 539 CB PRO A 34 -0.357 -8.568 -6.060 1.00 0.00 C ATOM 540 CG PRO A 34 -1.638 -7.814 -5.931 1.00 0.00 C ATOM 541 CD PRO A 34 -1.309 -6.368 -6.152 1.00 0.00 C ATOM 0 HA PRO A 34 1.560 -7.689 -6.704 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.529 -9.568 -6.457 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.126 -8.689 -5.090 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.367 -8.161 -6.663 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.079 -7.965 -4.945 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.129 -5.839 -6.637 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.110 -5.853 -5.212 1.00 0.00 H new