# Error in first run of HADDOCK

**URL:** <https://ask.bioexcel.eu/t/error-in-first-run-of-haddock/787>\
**Category:** HADDOCK\
**Created:** [February 15, 2018, 11:42am UTC](https://ask.bioexcel.eu/t/error-in-first-run-of-haddock/787 "2018-02-15T11:42:52Z")\
**Posts on this page:** 3\
**Page:** 1

<div class="post-metadata">

**Author:** ![Athanasios](https://avatars.discourse-cdn.com/v4/letter/a/779978/32.png) [@Athanasios](https://ask.bioexcel.eu/u/Athanasios)\
**Post date:** [February 15, 2018, 11:42am UTC](https://ask.bioexcel.eu/t/error-in-first-run-of-haddock/787/1 "2018-02-15T11:42:52Z")

</div>

I got the following error:  
First pdb file contains multiple residues with number 90 in chain A.

I tried to run the example on

> **[HADDOCK basic protein-protein docking tutorial](http://www.bonvinlab.org/education/HADDOCK-protein-protein-basic/)**
>
> A small tutorial on predicting a protein-protein complex using interface residues identified from NMR chemical shift perturbation experiments

  
and i think i did something wrong at step Adding a phosphate group.  
file e2aP\_1F3G.pdb contains  
ATOM 523 CB VAL A 89 26.293 32.602 41.041 1.00 30.61 A C  
ATOM 524 CG1 VAL A 89 26.537 33.582 42.183 1.00 19.30 A C  
ATOM 525 CG2 VAL A 89 25.783 33.312 39.790 1.00 23.07 A C  
ATOM 526 NEP HIS A 90 29.222 31.411 42.444 1.00 24.26 A N  
ATOM 527 NEP HIS A 90 29.764 30.649 43.561 1.00 16.72 A C  
ATOM 528 NEP HIS A 90 30.105 31.485 44.721 1.00 21.11 A C  
ATOM 529 NEP HIS A 90 31.004 32.267 44.623 1.00 33.66 A O  
ATOM 530 NEP HIS A 90 31.122 30.078 43.080 1.00 12.71 A C  
ATOM 531 NEP HIS A 90 31.756 29.127 44.015 1.00 16.06 A C  
ATOM 532 NEP HIS A 90 31.552 27.807 44.174 1.00 15.92 A C  
ATOM 533 NEP HIS A 90 32.733 29.532 44.888 1.00 20.53 A N  
ATOM 534 NEP HIS A 90 33.090 28.459 45.555 1.00 25.30 A C  
ATOM 535 NEP HIS A 90 32.380 27.416 45.168 1.00 14.74 A N  
ATOM 536 N PHE A 91 29.442 31.280 45.839 1.00 34.77 A N  
ATOM 537 CA PHE A 91 29.736 32.094 46.998 1.00 15.09 A C  
ATOM 538 C PHE A 91 30.991 31.721 47.748 1.00 18.12 A C

Did i change the name of histidine 90 to NEP correctly?

---

<div class="post-metadata">

**Author:** ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)\
**Post date:** [February 15, 2018, 12:39pm UTC](https://ask.bioexcel.eu/t/error-in-first-run-of-haddock/787/2 "2018-02-15T12:39:06Z")

</div>

You changed the atom name to NEP instead of changing the residue name from HIS to NEP and keep the atom names as they are.

---

<div class="post-metadata">

**Author:** ![Athanasios](https://avatars.discourse-cdn.com/v4/letter/a/779978/32.png) [@Athanasios](https://ask.bioexcel.eu/u/Athanasios)\
**Post date:** [February 15, 2018, 1:09pm UTC](https://ask.bioexcel.eu/t/error-in-first-run-of-haddock/787/3 "2018-02-15T13:09:27Z")

</div>

Many thanks, amjjbonvin