@MOLECULE arg-thr-phe 60 60 0 0 0 SMALL USER_CHARGES @ATOM 1 OG1 -3.0452 2.3193 -2.0596 O.3 2 THR2222222 -0.5532 2 O -1.1311 0.0703 -1.3589 O.2 2 THR2222222 -0.4761 3 O -0.2070 2.0335 1.8147 O.2 1 ARG1111111 -0.5001 4 OXT -4.7087 -1.8743 -0.5294 O.3 3 PHE3333333 -0.5615 5 O -3.8044 -3.8402 -1.0684 O.2 3 PHE3333333 -0.5011 6 N -1.0788 2.5950 -0.1892 N.am 2 THR2222222 -0.5947 7 N -2.5572 -0.7055 0.2283 N.am 3 PHE3333333 -0.6084 8 N 1.0534 4.6463 1.4715 N.3 1 ARG1111111 -0.6467 9 NE 3.9854 -0.0439 -1.3255 N.pl3 1 ARG1111111 -0.5461 10 NH2 6.2897 -0.6224 -0.7926 N.pl3 1 ARG1111111 -0.6811 11 NH1 4.9683 -1.9672 -2.2237 N.pl3 1 ARG1111111 -0.6201 12 CA -2.2231 1.7247 0.0488 C.3 2 THR2222222 -0.0265 13 CB -3.4677 2.2628 -0.7107 C.3 2 THR2222222 0.1560 14 CA 1.0882 3.5779 0.4481 C.3 1 ARG1111111 -0.0132 15 CB 2.3967 2.7807 0.5907 C.3 1 ARG1111111 -0.2848 16 C -1.9044 0.3048 -0.4628 C.2 2 THR2222222 0.5618 17 CA -2.3621 -2.0977 -0.1399 C.3 3 PHE3333333 0.0462 18 C -0.0775 2.6399 0.7765 C.2 1 ARG1111111 0.5710 19 CG 2.5075 1.6696 -0.4552 C.3 1 ARG1111111 -0.2743 20 CB -1.8788 -2.9267 1.0749 C.3 3 PHE3333333 -0.3127 21 CG2 -3.8771 3.6467 -0.2192 C.3 2 THR2222222 -0.5015 22 CD 3.9215 1.0611 -0.3835 C.3 1 ARG1111111 -0.0773 23 CG -0.4064 -2.7279 1.2768 C.ar 3 PHE3333333 0.0048 24 C -3.6584 -2.7269 -0.6416 C.2 3 PHE3333333 0.5966 25 CD1 0.4978 -3.6006 0.6683 C.ar 3 PHE3333333 -0.1668 26 CD2 0.0630 -1.6775 2.0668 C.ar 3 PHE3333333 -0.1507 27 CE1 1.8663 -3.4366 0.8712 C.ar 3 PHE3333333 -0.1330 28 CE2 1.4315 -1.5179 2.2698 C.ar 3 PHE3333333 -0.1347 29 CZ 2.3346 -2.4046 1.6830 C.ar 3 PHE3333333 -0.1554 30 CZ 5.0278 -0.8028 -1.4076 C.cat 1 ARG1111111 0.4977 31 HA -2.4404 1.6989 1.1520 H 2 THR2222222 0.1813 32 HB -4.3066 1.5332 -0.6426 H 2 THR2222222 0.1250 33 HA 1.0039 3.9797 -0.5945 H 1 ARG1111111 0.1241 34 HB1 3.2551 3.4735 0.5142 H 1 ARG1111111 0.1385 35 HB2 2.4399 2.3442 1.6119 H 1 ARG1111111 0.1743 36 H -0.9275 2.8366 -1.1601 H 2 THR2222222 0.3336 37 HA -1.5947 -2.1659 -0.9760 H 3 PHE3333333 0.2171 38 HG1 2.3099 2.0393 -1.4780 H 1 ARG1111111 0.1537 39 HG2 1.7517 0.8736 -0.2841 H 1 ARG1111111 0.1738 40 H -3.2481 -0.5194 0.9357 H 3 PHE3333333 0.3164 41 HB1 -2.4408 -2.6449 1.9883 H 3 PHE3333333 0.1578 42 HB2 -2.1057 -4.0037 0.9156 H 3 PHE3333333 0.1708 43 HG21 -3.1024 4.3904 -0.4565 H 2 THR2222222 0.1705 44 HG22 -4.0158 3.6672 0.8663 H 2 THR2222222 0.1614 45 HG23 -4.8108 3.9857 -0.6781 H 2 THR2222222 0.1494 46 HD1 4.6776 1.8390 -0.6401 H 1 ARG1111111 0.1251 47 HD2 4.1206 0.7167 0.6584 H 1 ARG1111111 0.1212 48 H1 0.1950 5.1673 1.4563 H 1 ARG1111111 0.2541 49 H2 1.8361 5.2698 1.3990 H 1 ARG1111111 0.2561 50 HG1 -3.7219 2.7310 -2.6277 H 2 THR2222222 0.3207 51 HD1 0.1373 -4.4054 0.0303 H 3 PHE3333333 0.1515 52 HD2 -0.6332 -0.9680 2.5119 H 3 PHE3333333 0.1589 53 HE1 2.5724 -4.1115 0.3906 H 3 PHE3333333 0.1474 54 HE2 1.7952 -0.6957 2.8853 H 3 PHE3333333 0.1520 55 HZ 3.4019 -2.2842 1.8467 H 3 PHE3333333 0.1421 56 HXT -5.5626 -2.2576 -0.8467 H 3 PHE3333333 0.3543 57 HH11 4.0582 -2.1074 -2.6507 H 1 ARG1111111 0.2973 58 HH12 5.6923 -2.0223 -2.9169 H 1 ARG1111111 0.2758 59 HH21 6.3251 0.0030 -0.0112 H 1 ARG1111111 0.2875 60 HH22 6.8627 -1.4351 -0.6706 H 1 ARG1111111 0.2941 @BOND 1 58 11 1 2 57 11 1 3 50 1 1 4 11 30 1 5 1 13 1 6 38 19 1 7 30 9 2 8 30 10 1 9 2 16 2 10 9 22 1 11 36 6 1 12 5 24 2 13 37 17 1 14 56 4 1 15 10 60 1 16 10 59 1 17 13 32 1 18 13 21 1 19 13 12 1 20 45 21 1 21 24 4 1 22 24 17 1 23 46 22 1 24 33 14 1 25 16 12 1 26 16 7 am 27 43 21 1 28 19 22 1 29 19 39 1 30 19 15 1 31 22 47 1 32 21 44 1 33 6 12 1 34 6 18 am 35 17 7 1 36 17 20 1 37 51 25 1 38 12 31 1 39 7 40 1 40 53 27 1 41 14 15 1 42 14 18 1 43 14 8 1 44 34 15 1 45 15 35 1 46 25 27 ar 47 25 23 ar 48 18 3 2 49 27 29 ar 50 42 20 1 51 20 23 1 52 20 41 1 53 23 26 ar 54 49 8 1 55 48 8 1 56 29 55 1 57 29 28 ar 58 26 28 ar 59 26 52 1 60 28 54 1