USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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 61 HIS : no HE2:sc= -0.345 K(o=1,f=-7.5!) USER MOD Set 1.2: A 83 GLN : amide:sc= 1.35 K(o=1,f=-3.5) USER MOD Single : A 67 GLN : amide:sc= -1.45 K(o=-1.4,f=-2.5) USER MOD Single : A 69 HIS : no HD1:sc= -0.43 X(o=-0.43,f=-0.029) USER MOD Single : A 75 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.9) USER MOD Single : A 77 HIS : no HE2:sc= -1.13 X(o=-1.1,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 1.671 -1.433 36.155 1.00 0.00 N ATOM 2 CA HIS A 61 3.109 -1.661 36.059 1.00 0.00 C ATOM 3 C HIS A 61 3.816 -1.746 37.417 1.00 0.00 C ATOM 4 O HIS A 61 4.860 -1.146 37.660 1.00 0.00 O ATOM 5 CB HIS A 61 3.752 -0.674 35.082 1.00 0.00 C ATOM 6 CG HIS A 61 5.068 -1.140 34.503 1.00 0.00 C ATOM 7 ND1 HIS A 61 5.657 -0.635 33.365 1.00 0.00 N ATOM 8 CD2 HIS A 61 5.848 -2.180 34.940 1.00 0.00 C ATOM 9 CE1 HIS A 61 6.769 -1.347 33.126 1.00 0.00 C ATOM 10 NE2 HIS A 61 6.919 -2.301 34.056 1.00 0.00 N ATOM 0 HA HIS A 61 3.248 -2.658 35.641 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.056 -0.484 34.265 1.00 0.00 H new ATOM 0 HB3 HIS A 61 3.909 0.275 35.594 1.00 0.00 H new ATOM 0 HD1 HIS A 61 5.310 0.142 32.803 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.666 -2.793 35.810 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.446 -1.176 32.302 1.00 0.00 H new ATOM 18 N GLY A 62 3.295 -2.625 38.260 1.00 0.00 N ATOM 19 CA GLY A 62 3.839 -3.020 39.550 1.00 0.00 C ATOM 20 C GLY A 62 5.163 -3.773 39.539 1.00 0.00 C ATOM 21 O GLY A 62 5.278 -4.712 40.317 1.00 0.00 O ATOM 0 H GLY A 62 2.425 -3.113 38.047 1.00 0.00 H new ATOM 0 HA2 GLY A 62 3.965 -2.122 40.154 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.099 -3.642 40.054 1.00 0.00 H new ATOM 25 N GLY A 63 6.124 -3.439 38.676 1.00 0.00 N ATOM 26 CA GLY A 63 7.503 -3.918 38.760 1.00 0.00 C ATOM 27 C GLY A 63 8.010 -4.587 37.485 1.00 0.00 C ATOM 28 O GLY A 63 9.216 -4.604 37.268 1.00 0.00 O ATOM 0 H GLY A 63 5.962 -2.816 37.885 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.154 -3.077 39.000 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.580 -4.627 39.585 1.00 0.00 H new ATOM 32 N GLY A 64 7.114 -5.081 36.623 1.00 0.00 N ATOM 33 CA GLY A 64 7.482 -5.513 35.268 1.00 0.00 C ATOM 34 C GLY A 64 6.880 -6.836 34.815 1.00 0.00 C ATOM 35 O GLY A 64 7.282 -7.349 33.775 1.00 0.00 O ATOM 0 H GLY A 64 6.124 -5.192 36.841 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.181 -4.737 34.564 1.00 0.00 H new ATOM 0 HA3 GLY A 64 8.568 -5.590 35.213 1.00 0.00 H new ATOM 39 N TRP A 65 5.945 -7.408 35.580 1.00 0.00 N ATOM 40 CA TRP A 65 5.598 -8.828 35.441 1.00 0.00 C ATOM 41 C TRP A 65 4.099 -9.015 35.201 1.00 0.00 C ATOM 42 O TRP A 65 3.635 -8.778 34.093 1.00 0.00 O ATOM 43 CB TRP A 65 6.160 -9.584 36.657 1.00 0.00 C ATOM 44 CG TRP A 65 6.235 -8.779 37.907 1.00 0.00 C ATOM 45 CD1 TRP A 65 5.250 -8.019 38.419 1.00 0.00 C ATOM 46 CD2 TRP A 65 7.413 -8.515 38.718 1.00 0.00 C ATOM 47 NE1 TRP A 65 5.755 -7.273 39.440 1.00 0.00 N ATOM 48 CE2 TRP A 65 7.074 -7.556 39.709 1.00 0.00 C ATOM 49 CE3 TRP A 65 8.743 -8.968 38.685 1.00 0.00 C ATOM 50 CZ2 TRP A 65 8.006 -7.079 40.640 1.00 0.00 C ATOM 51 CZ3 TRP A 65 9.696 -8.497 39.608 1.00 0.00 C ATOM 52 CH2 TRP A 65 9.326 -7.558 40.589 1.00 0.00 C ATOM 0 H TRP A 65 5.417 -6.914 36.299 1.00 0.00 H new ATOM 0 HA TRP A 65 6.060 -9.259 34.553 1.00 0.00 H new ATOM 0 HB2 TRP A 65 5.539 -10.461 36.842 1.00 0.00 H new ATOM 0 HB3 TRP A 65 7.159 -9.946 36.413 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.226 -8.003 38.076 1.00 0.00 H new ATOM 0 HE1 TRP A 65 5.212 -6.577 39.952 1.00 0.00 H new ATOM 0 HE3 TRP A 65 9.039 -9.690 37.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 7.714 -6.354 41.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 10.713 -8.857 39.563 1.00 0.00 H new ATOM 0 HH2 TRP A 65 10.056 -7.206 41.302 1.00 0.00 H new ATOM 63 N GLY A 66 3.334 -9.396 36.230 1.00 0.00 N ATOM 64 CA GLY A 66 1.889 -9.630 36.123 1.00 0.00 C ATOM 65 C GLY A 66 1.022 -8.453 36.583 1.00 0.00 C ATOM 66 O GLY A 66 -0.200 -8.523 36.498 1.00 0.00 O ATOM 0 H GLY A 66 3.703 -9.552 37.168 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.646 -9.861 35.086 1.00 0.00 H new ATOM 0 HA3 GLY A 66 1.631 -10.509 36.714 1.00 0.00 H new ATOM 70 N GLN A 67 1.619 -7.389 37.129 1.00 0.00 N ATOM 71 CA GLN A 67 0.943 -6.153 37.465 1.00 0.00 C ATOM 72 C GLN A 67 0.787 -5.240 36.236 1.00 0.00 C ATOM 73 O GLN A 67 -0.301 -4.704 36.049 1.00 0.00 O ATOM 74 CB GLN A 67 1.709 -5.467 38.597 1.00 0.00 C ATOM 75 CG GLN A 67 1.458 -6.091 39.974 1.00 0.00 C ATOM 76 CD GLN A 67 1.762 -7.582 40.031 1.00 0.00 C ATOM 77 OE1 GLN A 67 2.904 -7.980 40.170 1.00 0.00 O ATOM 78 NE2 GLN A 67 0.789 -8.450 39.824 1.00 0.00 N ATOM 0 H GLN A 67 2.614 -7.373 37.352 1.00 0.00 H new ATOM 0 HA GLN A 67 -0.069 -6.373 37.804 1.00 0.00 H new ATOM 0 HB2 GLN A 67 2.776 -5.507 38.378 1.00 0.00 H new ATOM 0 HB3 GLN A 67 1.429 -4.414 38.628 1.00 0.00 H new ATOM 0 HG2 GLN A 67 2.069 -5.575 40.714 1.00 0.00 H new ATOM 0 HG3 GLN A 67 0.417 -5.930 40.253 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -0.170 -8.123 39.707 1.00 0.00 H new ATOM 0 HE22 GLN A 67 0.996 -9.448 39.781 1.00 0.00 H new ATOM 87 N PRO A 68 1.819 -5.031 35.390 1.00 0.00 N ATOM 88 CA PRO A 68 1.614 -4.408 34.094 1.00 0.00 C ATOM 89 C PRO A 68 0.693 -5.293 33.248 1.00 0.00 C ATOM 90 O PRO A 68 0.687 -6.512 33.390 1.00 0.00 O ATOM 91 CB PRO A 68 2.997 -4.260 33.450 1.00 0.00 C ATOM 92 CG PRO A 68 3.947 -5.115 34.295 1.00 0.00 C ATOM 93 CD PRO A 68 3.092 -5.717 35.393 1.00 0.00 C ATOM 0 HA PRO A 68 1.139 -3.431 34.180 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.984 -4.599 32.414 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.314 -3.217 33.441 1.00 0.00 H new ATOM 0 HG2 PRO A 68 4.414 -5.893 33.692 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.751 -4.510 34.713 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.951 -6.785 35.225 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.582 -5.609 36.361 1.00 0.00 H new ATOM 101 N HIS A 69 -0.068 -4.660 32.355 1.00 0.00 N ATOM 102 CA HIS A 69 -1.010 -5.272 31.420 1.00 0.00 C ATOM 103 C HIS A 69 -1.817 -6.456 31.981 1.00 0.00 C ATOM 104 O HIS A 69 -2.123 -7.419 31.284 1.00 0.00 O ATOM 105 CB HIS A 69 -0.358 -5.555 30.059 1.00 0.00 C ATOM 106 CG HIS A 69 -1.354 -5.642 28.920 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.040 -5.858 27.598 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.722 -5.543 29.000 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.188 -5.878 26.902 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.238 -5.660 27.712 1.00 0.00 N ATOM 0 H HIS A 69 -0.041 -3.645 32.260 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.779 -4.517 31.254 1.00 0.00 H new ATOM 0 HB2 HIS A 69 0.365 -4.769 29.840 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.197 -6.491 30.118 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.296 -5.400 29.903 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.258 -6.046 25.837 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.218 -5.593 27.438 1.00 0.00 H new ATOM 118 N GLY A 70 -2.277 -6.319 33.221 1.00 0.00 N ATOM 119 CA GLY A 70 -3.119 -7.256 33.952 1.00 0.00 C ATOM 120 C GLY A 70 -4.538 -7.446 33.439 1.00 0.00 C ATOM 121 O GLY A 70 -5.450 -7.449 34.260 1.00 0.00 O ATOM 0 H GLY A 70 -2.055 -5.494 33.778 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.625 -8.228 33.953 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.174 -6.926 34.989 1.00 0.00 H new ATOM 125 N GLY A 71 -4.754 -7.541 32.132 1.00 0.00 N ATOM 126 CA GLY A 71 -5.990 -8.010 31.515 1.00 0.00 C ATOM 127 C GLY A 71 -6.604 -7.015 30.535 1.00 0.00 C ATOM 128 O GLY A 71 -7.347 -7.436 29.657 1.00 0.00 O ATOM 0 H GLY A 71 -4.045 -7.283 31.446 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.792 -8.946 30.992 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.716 -8.230 32.298 1.00 0.00 H new ATOM 132 N GLY A 72 -6.260 -5.723 30.629 1.00 0.00 N ATOM 133 CA GLY A 72 -6.580 -4.764 29.561 1.00 0.00 C ATOM 134 C GLY A 72 -6.972 -3.365 30.032 1.00 0.00 C ATOM 135 O GLY A 72 -7.259 -2.507 29.204 1.00 0.00 O ATOM 0 H GLY A 72 -5.765 -5.320 31.425 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.716 -4.678 28.902 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.397 -5.170 28.964 1.00 0.00 H new ATOM 139 N TRP A 73 -6.978 -3.110 31.342 1.00 0.00 N ATOM 140 CA TRP A 73 -7.732 -1.996 31.939 1.00 0.00 C ATOM 141 C TRP A 73 -6.824 -1.123 32.818 1.00 0.00 C ATOM 142 O TRP A 73 -5.908 -0.497 32.295 1.00 0.00 O ATOM 143 CB TRP A 73 -8.959 -2.598 32.657 1.00 0.00 C ATOM 144 CG TRP A 73 -8.706 -3.961 33.201 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.620 -4.312 33.911 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.407 -5.199 32.900 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.533 -5.671 33.940 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.655 -6.285 33.427 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.589 -5.504 32.208 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.075 -7.617 33.301 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.027 -6.835 32.069 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.271 -7.891 32.614 1.00 0.00 C ATOM 0 H TRP A 73 -6.462 -3.668 32.022 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.102 -1.303 31.183 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.256 -1.937 33.472 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.796 -2.641 31.960 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.929 -3.628 34.382 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.726 -6.179 34.302 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.172 -4.705 31.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -8.489 -8.419 33.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -11.946 -7.047 31.543 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.610 -8.911 32.504 1.00 0.00 H new ATOM 163 N GLY A 74 -7.020 -1.118 34.141 1.00 0.00 N ATOM 164 CA GLY A 74 -6.251 -0.303 35.091 1.00 0.00 C ATOM 165 C GLY A 74 -4.896 -0.900 35.486 1.00 0.00 C ATOM 166 O GLY A 74 -4.202 -0.341 36.327 1.00 0.00 O ATOM 0 H GLY A 74 -7.732 -1.692 34.592 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.087 0.683 34.655 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -6.847 -0.158 35.992 1.00 0.00 H new ATOM 170 N GLN A 75 -4.528 -2.045 34.910 1.00 0.00 N ATOM 171 CA GLN A 75 -3.277 -2.746 35.117 1.00 0.00 C ATOM 172 C GLN A 75 -2.280 -2.466 33.979 1.00 0.00 C ATOM 173 O GLN A 75 -1.083 -2.336 34.229 1.00 0.00 O ATOM 174 CB GLN A 75 -3.545 -4.239 35.256 1.00 0.00 C ATOM 175 CG GLN A 75 -4.148 -4.642 36.601 1.00 0.00 C ATOM 176 CD GLN A 75 -5.665 -4.586 36.621 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.285 -3.531 36.624 1.00 0.00 O ATOM 178 NE2 GLN A 75 -6.309 -5.729 36.510 1.00 0.00 N ATOM 0 H GLN A 75 -5.136 -2.529 34.250 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.822 -2.380 36.037 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.220 -4.552 34.459 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.610 -4.780 35.113 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.826 -5.654 36.847 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.757 -3.985 37.378 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -5.791 -6.608 36.508 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.326 -5.736 36.426 1.00 0.00 H new ATOM 187 N PRO A 76 -2.707 -2.397 32.704 1.00 0.00 N ATOM 188 CA PRO A 76 -1.977 -1.633 31.704 1.00 0.00 C ATOM 189 C PRO A 76 -2.077 -0.139 32.070 1.00 0.00 C ATOM 190 O PRO A 76 -1.266 0.325 32.863 1.00 0.00 O ATOM 191 CB PRO A 76 -2.546 -2.049 30.340 1.00 0.00 C ATOM 192 CG PRO A 76 -3.929 -2.601 30.665 1.00 0.00 C ATOM 193 CD PRO A 76 -3.879 -3.034 32.129 1.00 0.00 C ATOM 0 HA PRO A 76 -0.906 -1.831 31.662 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -2.606 -1.201 29.658 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.920 -2.801 29.860 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -4.697 -1.844 30.509 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.175 -3.443 30.018 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.784 -2.730 32.655 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.811 -4.119 32.211 1.00 0.00 H new ATOM 201 N HIS A 77 -3.043 0.607 31.515 1.00 0.00 N ATOM 202 CA HIS A 77 -3.264 2.040 31.658 1.00 0.00 C ATOM 203 C HIS A 77 -2.856 2.621 33.011 1.00 0.00 C ATOM 204 O HIS A 77 -3.491 2.396 34.035 1.00 0.00 O ATOM 205 CB HIS A 77 -4.710 2.426 31.312 1.00 0.00 C ATOM 206 CG HIS A 77 -4.911 3.924 31.211 1.00 0.00 C ATOM 207 ND1 HIS A 77 -6.098 4.603 31.384 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.935 4.863 31.003 1.00 0.00 C ATOM 209 CE1 HIS A 77 -5.830 5.919 31.291 1.00 0.00 C ATOM 210 NE2 HIS A 77 -4.520 6.119 31.074 1.00 0.00 N ATOM 0 H HIS A 77 -3.743 0.182 30.907 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.589 2.494 30.932 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.988 1.962 30.366 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.380 2.025 32.073 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -7.013 4.185 31.552 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.891 4.660 30.816 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -6.566 6.704 31.379 1.00 0.00 H new ATOM 218 N GLY A 78 -1.807 3.440 32.947 1.00 0.00 N ATOM 219 CA GLY A 78 -1.150 4.065 34.070 1.00 0.00 C ATOM 220 C GLY A 78 -0.853 5.531 33.818 1.00 0.00 C ATOM 221 O GLY A 78 0.240 5.949 34.174 1.00 0.00 O ATOM 0 H GLY A 78 -1.377 3.692 32.057 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.779 3.971 34.955 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.219 3.539 34.283 1.00 0.00 H new ATOM 225 N GLY A 79 -1.715 6.274 33.117 1.00 0.00 N ATOM 226 CA GLY A 79 -1.535 7.707 32.875 1.00 0.00 C ATOM 227 C GLY A 79 -1.864 8.097 31.437 1.00 0.00 C ATOM 228 O GLY A 79 -2.610 9.046 31.225 1.00 0.00 O ATOM 0 H GLY A 79 -2.564 5.894 32.699 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.171 8.271 33.557 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.505 7.984 33.098 1.00 0.00 H new ATOM 232 N GLY A 80 -1.329 7.356 30.458 1.00 0.00 N ATOM 233 CA GLY A 80 -1.644 7.576 29.043 1.00 0.00 C ATOM 234 C GLY A 80 -0.511 7.226 28.075 1.00 0.00 C ATOM 235 O GLY A 80 -0.566 7.619 26.915 1.00 0.00 O ATOM 0 H GLY A 80 -0.671 6.594 30.623 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.522 6.984 28.784 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.913 8.623 28.903 1.00 0.00 H new ATOM 239 N TRP A 81 0.534 6.533 28.541 1.00 0.00 N ATOM 240 CA TRP A 81 1.823 6.437 27.839 1.00 0.00 C ATOM 241 C TRP A 81 2.057 5.008 27.330 1.00 0.00 C ATOM 242 O TRP A 81 1.283 4.553 26.498 1.00 0.00 O ATOM 243 CB TRP A 81 2.933 7.035 28.729 1.00 0.00 C ATOM 244 CG TRP A 81 2.758 6.915 30.199 1.00 0.00 C ATOM 245 CD1 TRP A 81 2.242 5.846 30.830 1.00 0.00 C ATOM 246 CD2 TRP A 81 3.037 7.911 31.225 1.00 0.00 C ATOM 247 NE1 TRP A 81 2.096 6.153 32.154 1.00 0.00 N ATOM 248 CE2 TRP A 81 2.609 7.389 32.474 1.00 0.00 C ATOM 249 CE3 TRP A 81 3.585 9.207 31.227 1.00 0.00 C ATOM 250 CZ2 TRP A 81 2.707 8.114 33.670 1.00 0.00 C ATOM 251 CZ3 TRP A 81 3.708 9.945 32.420 1.00 0.00 C ATOM 252 CH2 TRP A 81 3.271 9.399 33.641 1.00 0.00 C ATOM 0 H TRP A 81 0.511 6.019 29.422 1.00 0.00 H new ATOM 0 HA TRP A 81 1.829 7.039 26.930 1.00 0.00 H new ATOM 0 HB2 TRP A 81 3.876 6.559 28.460 1.00 0.00 H new ATOM 0 HB3 TRP A 81 3.030 8.093 28.485 1.00 0.00 H new ATOM 0 HD1 TRP A 81 1.986 4.904 30.369 1.00 0.00 H new ATOM 0 HE1 TRP A 81 1.654 5.532 32.832 1.00 0.00 H new ATOM 0 HE3 TRP A 81 3.917 9.644 30.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 2.354 7.691 34.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 4.140 10.935 32.398 1.00 0.00 H new ATOM 0 HH2 TRP A 81 3.369 9.967 34.554 1.00 0.00 H new ATOM 263 N GLY A 82 3.063 4.280 27.836 1.00 0.00 N ATOM 264 CA GLY A 82 3.367 2.909 27.408 1.00 0.00 C ATOM 265 C GLY A 82 2.743 1.836 28.305 1.00 0.00 C ATOM 266 O GLY A 82 2.710 0.669 27.943 1.00 0.00 O ATOM 0 H GLY A 82 3.692 4.630 28.559 1.00 0.00 H new ATOM 0 HA2 GLY A 82 3.012 2.769 26.387 1.00 0.00 H new ATOM 0 HA3 GLY A 82 4.448 2.773 27.391 1.00 0.00 H new ATOM 270 N GLN A 83 2.242 2.230 29.478 1.00 0.00 N ATOM 271 CA GLN A 83 1.406 1.418 30.345 1.00 0.00 C ATOM 272 C GLN A 83 0.116 0.935 29.647 1.00 0.00 C ATOM 273 O GLN A 83 -0.155 -0.262 29.678 1.00 0.00 O ATOM 274 CB GLN A 83 1.104 2.238 31.612 1.00 0.00 C ATOM 275 CG GLN A 83 2.100 2.005 32.739 1.00 0.00 C ATOM 276 CD GLN A 83 3.534 2.318 32.320 1.00 0.00 C ATOM 277 OE1 GLN A 83 4.315 1.430 32.011 1.00 0.00 O ATOM 278 NE2 GLN A 83 3.905 3.584 32.223 1.00 0.00 N ATOM 0 H GLN A 83 2.418 3.160 29.858 1.00 0.00 H new ATOM 0 HA GLN A 83 1.940 0.505 30.609 1.00 0.00 H new ATOM 0 HB2 GLN A 83 1.098 3.298 31.356 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.103 1.990 31.965 1.00 0.00 H new ATOM 0 HG2 GLN A 83 1.830 2.626 33.593 1.00 0.00 H new ATOM 0 HG3 GLN A 83 2.038 0.967 33.067 1.00 0.00 H new ATOM 0 HE21 GLN A 83 3.255 4.327 32.480 1.00 0.00 H new ATOM 0 HE22 GLN A 83 4.841 3.817 31.891 1.00 0.00 H new ATOM 287 N PRO A 84 -0.741 1.823 29.099 1.00 0.00 N ATOM 288 CA PRO A 84 -1.931 1.413 28.364 1.00 0.00 C ATOM 289 C PRO A 84 -1.557 0.631 27.100 1.00 0.00 C ATOM 290 O PRO A 84 -0.553 0.923 26.460 1.00 0.00 O ATOM 291 CB PRO A 84 -2.709 2.693 28.057 1.00 0.00 C ATOM 292 CG PRO A 84 -1.732 3.843 28.270 1.00 0.00 C ATOM 293 CD PRO A 84 -0.531 3.248 28.981 1.00 0.00 C ATOM 0 HA PRO A 84 -2.549 0.731 28.948 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -3.084 2.685 27.034 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.574 2.790 28.713 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -1.441 4.288 27.319 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -2.186 4.634 28.867 1.00 0.00 H new ATOM 0 HD2 PRO A 84 0.382 3.453 28.423 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.410 3.698 29.966 1.00 0.00 H new TER 301 PRO A 84