FMO DATABASE

FMODB ID: 3M42L

Calculation Name: 3IBP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: ammonium ion

Ligand 3-letter code: NH4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3IBP

Chain ID: A

ChEMBL ID:

UniProt ID: P22523

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2923581.153058
FMO2-HF: Nuclear repulsion	2810854.081907
FMO2-HF: Total energy	-112727.071151
FMO2-MP2: Total energy	-113059.287329

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:572:SER)

Summations of interaction energy for fragment #1(A:572:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-65.078	-62.648	-0.009	-0.948	-1.472	-0.001

Interaction energy analysis for fragmet #1(A:572:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.898 / q_NPA : 0.929

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	574	SER	0	-0.003	0.005	3.751	1.746	3.824	-0.007	-0.892	-1.178	-0.001
4	A	575	ASN	0	0.080	0.041	4.039	8.246	8.508	-0.001	-0.046	-0.215	0.000
5	A	576	ALA	0	0.080	0.044	4.702	4.639	4.729	-0.001	-0.010	-0.079	0.000
6	A	577	ARG	1	0.895	0.948	6.389	39.522	39.522	0.000	0.000	0.000	0.000
7	A	578	GLU	-1	-0.928	-0.963	8.807	-24.677	-24.677	0.000	0.000	0.000	0.000
8	A	579	GLU	-1	-0.900	-0.950	8.265	-27.289	-27.289	0.000	0.000	0.000	0.000
9	A	580	ARG	1	0.896	0.943	10.549	25.056	25.056	0.000	0.000	0.000	0.000
10	A	581	MET	0	-0.046	-0.028	12.567	1.558	1.558	0.000	0.000	0.000	0.000
11	A	582	ALA	0	0.029	0.025	14.054	1.562	1.562	0.000	0.000	0.000	0.000
12	A	583	LEU	0	0.034	0.017	13.749	1.150	1.150	0.000	0.000	0.000	0.000
13	A	584	ARG	1	0.923	0.969	17.094	17.928	17.928	0.000	0.000	0.000	0.000
14	A	585	GLN	0	0.016	0.015	18.629	1.330	1.330	0.000	0.000	0.000	0.000
15	A	586	GLU	-1	-0.790	-0.873	19.828	-13.537	-13.537	0.000	0.000	0.000	0.000
16	A	587	GLN	0	0.012	-0.001	21.215	0.268	0.268	0.000	0.000	0.000	0.000
17	A	588	GLU	-1	-0.939	-0.981	21.996	-13.661	-13.661	0.000	0.000	0.000	0.000
18	A	589	GLN	0	-0.013	0.003	24.503	0.985	0.985	0.000	0.000	0.000	0.000
19	A	590	LEU	0	0.009	-0.010	24.745	0.542	0.542	0.000	0.000	0.000	0.000
20	A	591	GLN	0	-0.033	-0.005	27.212	0.739	0.739	0.000	0.000	0.000	0.000
21	A	592	SER	0	-0.030	-0.017	28.863	0.483	0.483	0.000	0.000	0.000	0.000
22	A	593	ARG	1	0.869	0.926	30.223	9.617	9.617	0.000	0.000	0.000	0.000
23	A	594	ILE	0	0.048	0.024	30.225	0.391	0.391	0.000	0.000	0.000	0.000
24	A	595	GLN	0	0.021	0.003	33.325	0.547	0.547	0.000	0.000	0.000	0.000
25	A	596	SER	0	-0.066	-0.051	34.971	0.308	0.308	0.000	0.000	0.000	0.000
26	A	597	LEU	0	-0.024	-0.006	34.386	0.291	0.291	0.000	0.000	0.000	0.000
27	A	598	MET	0	-0.023	-0.014	36.798	0.139	0.139	0.000	0.000	0.000	0.000
28	A	599	GLN	0	-0.044	-0.020	39.514	0.386	0.386	0.000	0.000	0.000	0.000
29	A	600	ARG	1	0.853	0.930	40.695	7.837	7.837	0.000	0.000	0.000	0.000
30	A	601	ALA	0	0.027	0.022	41.890	0.193	0.193	0.000	0.000	0.000	0.000
31	A	602	PRO	0	-0.014	-0.011	43.686	0.170	0.170	0.000	0.000	0.000	0.000
32	A	603	VAL	0	0.013	0.006	46.402	0.168	0.168	0.000	0.000	0.000	0.000
33	A	604	TRP	0	0.025	0.003	45.136	0.145	0.145	0.000	0.000	0.000	0.000
34	A	605	LEU	0	-0.021	-0.004	47.197	0.122	0.122	0.000	0.000	0.000	0.000
35	A	606	ALA	0	-0.029	-0.021	49.284	0.134	0.134	0.000	0.000	0.000	0.000
36	A	607	ALA	0	0.018	0.006	49.758	0.131	0.131	0.000	0.000	0.000	0.000
37	A	608	GLN	0	0.028	0.011	48.956	0.090	0.090	0.000	0.000	0.000	0.000
38	A	609	ASN	0	-0.043	-0.014	51.940	0.104	0.104	0.000	0.000	0.000	0.000
39	A	610	SER	0	-0.011	-0.027	55.113	0.126	0.126	0.000	0.000	0.000	0.000
40	A	611	LEU	0	0.012	0.017	52.068	0.088	0.088	0.000	0.000	0.000	0.000
41	A	612	ASN	0	-0.014	-0.007	53.900	0.063	0.063	0.000	0.000	0.000	0.000
42	A	613	GLN	0	0.019	0.007	57.182	0.035	0.035	0.000	0.000	0.000	0.000
43	A	614	LEU	0	-0.053	-0.023	58.750	0.114	0.114	0.000	0.000	0.000	0.000
44	A	615	SER	0	-0.010	-0.021	58.107	0.044	0.044	0.000	0.000	0.000	0.000
45	A	616	GLU	-1	-0.972	-0.963	60.248	-5.063	-5.063	0.000	0.000	0.000	0.000
46	A	617	GLN	0	-0.114	-0.065	62.904	0.139	0.139	0.000	0.000	0.000	0.000
47	A	618	CYS	0	-0.074	-0.033	64.144	0.083	0.083	0.000	0.000	0.000	0.000
48	A	619	GLY	0	-0.005	0.006	64.230	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	620	GLU	-1	-0.920	-0.966	61.589	-5.092	-5.092	0.000	0.000	0.000	0.000
50	A	621	GLU	-1	-0.963	-0.976	55.204	-5.733	-5.733	0.000	0.000	0.000	0.000
51	A	622	PHE	0	-0.019	-0.014	55.778	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	623	THR	0	-0.028	-0.013	52.249	-0.137	-0.137	0.000	0.000	0.000	0.000
53	A	624	SER	0	-0.081	-0.085	51.113	-0.188	-0.188	0.000	0.000	0.000	0.000
54	A	625	SER	0	0.026	-0.001	50.922	0.146	0.146	0.000	0.000	0.000	0.000
55	A	626	GLN	0	-0.018	-0.008	52.121	0.014	0.014	0.000	0.000	0.000	0.000
56	A	627	ASP	-1	-0.636	-0.765	54.863	-5.719	-5.719	0.000	0.000	0.000	0.000
57	A	628	VAL	0	-0.035	-0.012	55.567	0.122	0.122	0.000	0.000	0.000	0.000
58	A	629	THR	0	-0.104	-0.068	56.106	0.100	0.100	0.000	0.000	0.000	0.000
59	A	630	GLU	-1	-0.916	-0.958	57.722	-5.412	-5.412	0.000	0.000	0.000	0.000
60	A	631	TYR	0	0.054	0.016	61.008	0.131	0.131	0.000	0.000	0.000	0.000
61	A	632	LEU	0	-0.014	-0.008	61.252	0.098	0.098	0.000	0.000	0.000	0.000
62	A	633	GLN	0	-0.043	-0.027	60.972	0.126	0.126	0.000	0.000	0.000	0.000
63	A	634	GLN	0	0.061	0.039	64.963	0.098	0.098	0.000	0.000	0.000	0.000
64	A	635	LEU	0	-0.096	-0.033	65.905	0.093	0.093	0.000	0.000	0.000	0.000
65	A	636	LEU	0	0.045	0.001	65.190	0.078	0.078	0.000	0.000	0.000	0.000
66	A	637	GLU	-1	-0.990	-0.991	69.034	-4.586	-4.586	0.000	0.000	0.000	0.000
67	A	638	ARG	1	0.982	0.983	67.254	4.752	4.752	0.000	0.000	0.000	0.000
68	A	639	GLU	-1	-0.857	-0.929	70.846	-4.473	-4.473	0.000	0.000	0.000	0.000
69	A	640	ARG	1	0.903	0.955	69.126	4.638	4.638	0.000	0.000	0.000	0.000
70	A	641	GLU	-1	-0.927	-0.954	75.008	-4.248	-4.248	0.000	0.000	0.000	0.000
71	A	642	ALA	0	0.055	0.031	76.812	0.068	0.068	0.000	0.000	0.000	0.000
72	A	643	ILE	0	-0.080	-0.047	75.377	0.058	0.058	0.000	0.000	0.000	0.000
73	A	644	VAL	0	0.003	0.002	78.971	0.054	0.054	0.000	0.000	0.000	0.000
74	A	645	GLU	-1	-0.807	-0.888	81.121	-3.839	-3.839	0.000	0.000	0.000	0.000
75	A	646	ARG	1	0.830	0.900	80.506	4.005	4.005	0.000	0.000	0.000	0.000
76	A	647	ASP	-1	-0.849	-0.918	81.922	-3.899	-3.899	0.000	0.000	0.000	0.000
77	A	648	GLU	-1	-0.970	-0.974	84.997	-3.716	-3.716	0.000	0.000	0.000	0.000
78	A	649	VAL	0	-0.026	-0.014	86.776	0.061	0.061	0.000	0.000	0.000	0.000
79	A	650	GLY	0	-0.001	-0.005	87.686	0.050	0.050	0.000	0.000	0.000	0.000
80	A	651	ALA	0	-0.052	-0.024	89.013	0.048	0.048	0.000	0.000	0.000	0.000
81	A	652	ARG	1	0.822	0.877	90.871	3.415	3.415	0.000	0.000	0.000	0.000
82	A	653	LYS	1	0.930	0.967	91.527	3.544	3.544	0.000	0.000	0.000	0.000
83	A	654	ASN	0	-0.001	-0.007	91.490	0.055	0.055	0.000	0.000	0.000	0.000
84	A	655	ALA	0	-0.032	-0.013	95.066	0.038	0.038	0.000	0.000	0.000	0.000
85	A	656	VAL	0	-0.033	-0.007	97.045	0.032	0.032	0.000	0.000	0.000	0.000
86	A	657	ASP	-1	-0.834	-0.915	95.922	-3.353	-3.353	0.000	0.000	0.000	0.000
87	A	658	GLU	-1	-0.845	-0.916	99.220	-3.158	-3.158	0.000	0.000	0.000	0.000
88	A	659	GLU	-1	-0.751	-0.851	100.999	-3.100	-3.100	0.000	0.000	0.000	0.000
89	A	660	ILE	0	-0.003	-0.010	101.295	0.040	0.040	0.000	0.000	0.000	0.000
90	A	661	GLU	-1	-0.962	-0.953	103.378	-3.101	-3.101	0.000	0.000	0.000	0.000
91	A	662	ARG	1	0.770	0.848	103.631	3.159	3.159	0.000	0.000	0.000	0.000
92	A	663	LEU	0	-0.051	-0.020	106.830	0.036	0.036	0.000	0.000	0.000	0.000
93	A	664	SER	0	-0.009	-0.015	107.677	0.029	0.029	0.000	0.000	0.000	0.000
94	A	665	GLN	0	-0.062	-0.021	107.989	0.048	0.048	0.000	0.000	0.000	0.000
95	A	666	PRO	0	-0.005	-0.001	112.058	0.013	0.013	0.000	0.000	0.000	0.000
96	A	667	GLY	0	0.047	0.034	115.803	0.021	0.021	0.000	0.000	0.000	0.000
97	A	668	GLY	0	-0.036	-0.020	118.381	0.000	0.000	0.000	0.000	0.000	0.000
98	A	669	SER	0	-0.027	-0.042	120.916	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	670	GLU	-1	-0.809	-0.885	123.734	-2.586	-2.586	0.000	0.000	0.000	0.000
100	A	671	ASP	-1	-0.786	-0.878	126.156	-2.472	-2.472	0.000	0.000	0.000	0.000
101	A	672	GLN	0	0.022	0.005	129.111	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	673	ARG	1	0.795	0.873	130.148	2.425	2.425	0.000	0.000	0.000	0.000
103	A	674	LEU	0	-0.001	0.008	130.002	0.017	0.017	0.000	0.000	0.000	0.000
104	A	675	ASN	0	0.038	0.020	126.982	0.008	0.008	0.000	0.000	0.000	0.000
105	A	676	ALA	0	0.034	0.022	131.074	0.009	0.009	0.000	0.000	0.000	0.000
106	A	677	LEU	0	-0.065	-0.047	134.367	0.021	0.021	0.000	0.000	0.000	0.000
107	A	678	ALA	0	-0.010	-0.017	132.188	0.015	0.015	0.000	0.000	0.000	0.000
108	A	679	GLU	-1	-0.950	-0.953	133.426	-2.441	-2.441	0.000	0.000	0.000	0.000
109	A	680	ARG	1	0.780	0.878	134.975	2.340	2.340	0.000	0.000	0.000	0.000
110	A	681	PHE	0	-0.025	-0.011	137.868	0.027	0.027	0.000	0.000	0.000	0.000
111	A	682	GLY	0	0.011	0.003	136.898	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	683	GLY	0	-0.006	-0.019	134.676	0.010	0.010	0.000	0.000	0.000	0.000
113	A	684	VAL	0	-0.008	0.016	128.176	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	685	LEU	0	-0.001	0.012	126.807	0.013	0.013	0.000	0.000	0.000	0.000
115	A	686	LEU	0	0.006	0.004	126.934	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	687	SER	0	-0.058	-0.086	124.292	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	688	GLU	-1	-0.965	-0.966	123.109	-2.610	-2.610	0.000	0.000	0.000	0.000
118	A	689	ILE	0	0.008	0.011	123.433	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	690	TYR	0	-0.032	-0.041	121.856	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	691	ASP	-1	-0.857	-0.947	119.775	-2.748	-2.748	0.000	0.000	0.000	0.000
121	A	692	ASP	-1	-0.914	-0.968	117.216	-2.821	-2.821	0.000	0.000	0.000	0.000
122	A	693	VAL	0	-0.067	-0.016	116.112	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	694	SER	0	0.002	-0.023	112.213	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	695	LEU	0	0.002	-0.018	108.606	0.014	0.014	0.000	0.000	0.000	0.000
125	A	696	GLU	-1	-0.931	-0.973	110.067	-2.969	-2.969	0.000	0.000	0.000	0.000
126	A	697	ASP	-1	-0.846	-0.901	112.056	-2.831	-2.831	0.000	0.000	0.000	0.000
127	A	698	ALA	0	-0.005	0.010	115.198	0.029	0.029	0.000	0.000	0.000	0.000
128	A	699	PRO	0	-0.017	-0.016	113.725	0.033	0.033	0.000	0.000	0.000	0.000
129	A	700	TYR	0	0.025	0.014	117.006	0.035	0.035	0.000	0.000	0.000	0.000
130	A	701	PHE	0	0.091	0.023	118.731	0.033	0.033	0.000	0.000	0.000	0.000
131	A	702	SER	0	-0.019	-0.015	120.033	0.033	0.033	0.000	0.000	0.000	0.000
132	A	703	ALA	0	-0.035	-0.018	120.981	0.024	0.024	0.000	0.000	0.000	0.000
133	A	704	LEU	0	-0.031	-0.007	122.848	0.028	0.028	0.000	0.000	0.000	0.000
134	A	705	TYR	0	0.067	0.026	124.795	0.034	0.034	0.000	0.000	0.000	0.000
135	A	706	GLY	0	-0.047	-0.006	126.460	0.026	0.026	0.000	0.000	0.000	0.000
136	A	707	PRO	0	-0.025	-0.030	128.019	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	708	SER	0	0.003	-0.014	130.484	0.008	0.008	0.000	0.000	0.000	0.000
138	A	709	ARG	1	0.835	0.939	123.794	2.610	2.610	0.000	0.000	0.000	0.000
139	A	710	HIS	0	0.042	0.029	126.653	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	711	ALA	0	-0.009	0.007	129.418	0.023	0.023	0.000	0.000	0.000	0.000
141	A	712	ILE	0	-0.021	-0.014	131.138	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	713	VAL	0	0.003	0.013	130.831	0.017	0.017	0.000	0.000	0.000	0.000
143	A	714	VAL	0	-0.010	-0.016	133.758	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	715	PRO	0	-0.017	0.000	136.164	0.009	0.009	0.000	0.000	0.000	0.000
145	A	716	ASP	-1	-0.853	-0.927	138.254	-2.303	-2.303	0.000	0.000	0.000	0.000
146	A	717	LEU	0	-0.004	0.006	139.368	0.021	0.021	0.000	0.000	0.000	0.000
147	A	718	SER	0	-0.046	-0.028	142.515	0.014	0.014	0.000	0.000	0.000	0.000
148	A	719	GLN	0	0.077	0.039	140.575	0.004	0.004	0.000	0.000	0.000	0.000
149	A	720	VAL	0	0.008	0.018	140.476	0.006	0.006	0.000	0.000	0.000	0.000
150	A	721	THR	0	-0.078	-0.055	143.684	0.013	0.013	0.000	0.000	0.000	0.000
151	A	722	GLU	-1	-0.982	-0.985	147.066	-2.192	-2.192	0.000	0.000	0.000	0.000
152	A	723	HIS	0	-0.001	0.009	142.970	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	724	LEU	0	0.002	0.006	144.488	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	725	GLU	-1	-0.966	-0.988	146.567	-2.150	-2.150	0.000	0.000	0.000	0.000
155	A	726	GLY	0	-0.033	-0.009	148.229	0.005	0.005	0.000	0.000	0.000	0.000
156	A	727	LEU	0	-0.050	-0.008	141.552	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	728	THR	0	-0.050	-0.047	143.708	0.018	0.018	0.000	0.000	0.000	0.000
158	A	729	ASP	-1	-0.905	-0.961	138.537	-2.366	-2.366	0.000	0.000	0.000	0.000
159	A	730	CYS	0	-0.024	0.005	138.595	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	731	PRO	0	-0.011	-0.012	134.563	0.007	0.007	0.000	0.000	0.000	0.000
161	A	732	GLU	-1	-0.990	-0.995	136.779	-2.380	-2.380	0.000	0.000	0.000	0.000
162	A	733	ASP	-1	-0.929	-0.951	135.641	-2.380	-2.380	0.000	0.000	0.000	0.000
163	A	734	LEU	0	-0.020	-0.014	135.691	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	735	TYR	0	-0.009	-0.011	133.609	0.012	0.012	0.000	0.000	0.000	0.000
165	A	736	LEU	0	-0.020	-0.014	135.280	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	737	ILE	0	-0.006	-0.011	131.754	0.003	0.003	0.000	0.000	0.000	0.000
167	A	738	GLU	-1	-0.931	-0.955	135.810	-2.323	-2.323	0.000	0.000	0.000	0.000
168	A	739	GLY	0	0.030	-0.001	134.226	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	740	ASP	-1	-0.869	-0.934	131.933	-2.465	-2.465	0.000	0.000	0.000	0.000
170	A	741	PRO	0	-0.018	-0.031	130.335	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	742	GLN	0	-0.059	-0.017	127.039	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	743	SER	0	-0.078	-0.042	126.937	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	744	PHE	0	0.016	0.016	127.475	0.024	0.024	0.000	0.000	0.000	0.000
174	A	745	ASP	-1	-0.924	-0.955	127.676	-2.523	-2.523	0.000	0.000	0.000	0.000
175	A	746	ASP	-1	-0.878	-0.902	124.569	-2.619	-2.619	0.000	0.000	0.000	0.000
176	A	747	SER	0	-0.029	-0.018	127.964	0.026	0.026	0.000	0.000	0.000	0.000
177	A	748	VAL	0	-0.030	-0.020	128.430	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	749	PHE	0	0.006	0.001	127.616	0.020	0.020	0.000	0.000	0.000	0.000
179	A	750	SER	0	-0.036	-0.015	128.996	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	751	VAL	0	-0.054	-0.042	123.786	0.007	0.007	0.000	0.000	0.000	0.000
181	A	752	ASP	-1	-0.899	-0.928	123.459	-2.617	-2.617	0.000	0.000	0.000	0.000
182	A	753	GLU	-1	-0.910	-0.970	116.678	-2.792	-2.792	0.000	0.000	0.000	0.000
183	A	754	LEU	0	-0.049	-0.036	118.219	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	755	GLU	-1	-0.845	-0.918	110.773	-2.966	-2.966	0.000	0.000	0.000	0.000
185	A	756	LYS	1	0.824	0.900	109.018	2.981	2.981	0.000	0.000	0.000	0.000
186	A	757	ALA	0	-0.017	-0.006	115.530	0.016	0.016	0.000	0.000	0.000	0.000
187	A	758	VAL	0	0.058	0.044	119.355	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	759	VAL	0	-0.039	-0.019	122.344	0.018	0.018	0.000	0.000	0.000	0.000
189	A	760	VAL	0	0.045	0.025	125.412	0.002	0.002	0.000	0.000	0.000	0.000
190	A	761	LYS	1	0.833	0.916	128.512	2.421	2.421	0.000	0.000	0.000	0.000
191	A	762	ILE	0	0.008	-0.003	131.819	0.001	0.001	0.000	0.000	0.000	0.000
192	A	763	ALA	0	0.057	0.027	134.132	0.018	0.018	0.000	0.000	0.000	0.000
193	A	764	ASP	-1	-0.893	-0.950	136.529	-2.363	-2.363	0.000	0.000	0.000	0.000
194	A	765	ARG	1	0.856	0.918	136.708	2.332	2.332	0.000	0.000	0.000	0.000
195	A	766	GLN	0	0.000	0.014	135.448	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	767	TRP	0	0.045	0.014	129.835	0.012	0.012	0.000	0.000	0.000	0.000
197	A	768	ARG	1	0.848	0.928	126.799	2.567	2.567	0.000	0.000	0.000	0.000
198	A	769	TYR	0	0.022	0.022	119.745	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	770	SER	0	-0.035	-0.025	123.991	0.019	0.019	0.000	0.000	0.000	0.000
200	A	771	ARG	1	0.967	0.985	117.890	2.743	2.743	0.000	0.000	0.000	0.000
201	A	772	PHE	0	0.028	0.016	114.549	0.013	0.013	0.000	0.000	0.000	0.000
202	A	773	PRO	0	-0.060	-0.022	117.163	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	774	GLU	-1	-0.880	-0.939	113.002	-2.849	-2.849	0.000	0.000	0.000	0.000
204	A	775	VAL	0	-0.059	-0.026	113.889	0.023	0.023	0.000	0.000	0.000	0.000
205	A	776	PRO	0	-0.033	0.007	114.895	0.028	0.028	0.000	0.000	0.000	0.000
206	A	777	LEU	0	-0.062	-0.012	118.002	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	778	PHE	0	0.051	0.024	120.121	0.001	0.001	0.000	0.000	0.000	0.000
208	A	779	GLY	0	0.068	0.023	116.474	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	780	ARG	1	0.795	0.906	115.323	2.719	2.719	0.000	0.000	0.000	0.000
210	A	781	ALA	0	0.117	0.066	114.893	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	782	ALA	0	0.033	0.018	112.673	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	783	ARG	1	0.792	0.895	110.906	2.802	2.802	0.000	0.000	0.000	0.000
213	A	784	GLU	-1	-0.920	-0.971	110.075	-2.856	-2.856	0.000	0.000	0.000	0.000
214	A	785	SER	0	0.026	0.031	109.833	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	786	ARG	1	0.855	0.918	102.877	3.083	3.083	0.000	0.000	0.000	0.000
216	A	787	ILE	0	-0.005	-0.008	105.579	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	788	GLU	-1	-0.935	-0.969	105.289	-3.004	-3.004	0.000	0.000	0.000	0.000
218	A	789	SER	0	-0.049	-0.036	103.541	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	790	LEU	0	-0.029	-0.007	100.970	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	791	HIS	0	0.009	0.000	100.400	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	792	ALA	0	-0.041	-0.015	100.016	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	793	GLU	-1	-0.816	-0.881	96.364	-3.392	-3.392	0.000	0.000	0.000	0.000
223	A	794	ARG	1	0.786	0.856	95.919	3.308	3.308	0.000	0.000	0.000	0.000
224	A	795	GLU	-1	-0.812	-0.875	95.142	-3.421	-3.421	0.000	0.000	0.000	0.000
225	A	796	VAL	0	0.033	0.034	92.570	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	797	LEU	0	-0.060	-0.028	91.383	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	798	SER	0	-0.070	-0.062	90.453	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	799	GLU	-1	-0.922	-0.956	89.614	-3.598	-3.598	0.000	0.000	0.000	0.000
229	A	800	ARG	1	0.917	0.942	85.896	3.675	3.675	0.000	0.000	0.000	0.000
230	A	801	PHE	0	0.010	0.009	85.826	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	802	ALA	0	0.008	0.019	85.233	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	803	THR	0	-0.079	-0.043	83.355	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	804	LEU	0	0.053	0.026	81.244	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	805	SER	0	-0.064	-0.040	80.296	-0.063	-0.063	0.000	0.000	0.000	0.000
235	A	806	PHE	0	-0.041	-0.027	79.878	-0.057	-0.057	0.000	0.000	0.000	0.000
236	A	807	ASP	-1	-0.916	-0.953	77.061	-4.281	-4.281	0.000	0.000	0.000	0.000
237	A	808	VAL	0	0.041	0.030	75.663	-0.083	-0.083	0.000	0.000	0.000	0.000
238	A	809	GLN	0	-0.005	-0.003	74.915	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	810	LYS	1	0.878	0.933	73.647	4.097	4.097	0.000	0.000	0.000	0.000
240	A	811	THR	0	0.030	0.017	70.942	-0.090	-0.090	0.000	0.000	0.000	0.000
241	A	812	GLN	0	-0.015	-0.021	70.113	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	813	ARG	1	0.868	0.933	69.829	4.352	4.352	0.000	0.000	0.000	0.000
243	A	814	LEU	0	0.031	0.027	66.543	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	815	HIS	0	0.026	0.027	65.551	-0.151	-0.151	0.000	0.000	0.000	0.000
245	A	816	GLN	0	0.009	-0.011	65.049	-0.142	-0.142	0.000	0.000	0.000	0.000
246	A	817	ALA	0	-0.070	-0.030	63.890	-0.074	-0.074	0.000	0.000	0.000	0.000
247	A	818	PHE	0	0.067	0.022	60.977	-0.104	-0.104	0.000	0.000	0.000	0.000
248	A	819	SER	0	-0.030	-0.011	60.180	-0.113	-0.113	0.000	0.000	0.000	0.000
249	A	820	ARG	1	0.915	0.965	60.087	4.950	4.950	0.000	0.000	0.000	0.000
250	A	821	PHE	0	0.052	0.042	53.752	-0.097	-0.097	0.000	0.000	0.000	0.000
251	A	822	ILE	0	0.004	-0.009	55.753	-0.143	-0.143	0.000	0.000	0.000	0.000
252	A	823	GLY	0	-0.029	-0.011	55.325	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	824	SER	0	-0.087	-0.043	54.619	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	825	HIS	0	-0.017	-0.007	52.048	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	826	LEU	0	0.005	0.020	51.270	-0.121	-0.121	0.000	0.000	0.000	0.000
256	A	827	ALA	0	-0.013	-0.011	48.175	-0.070	-0.070	0.000	0.000	0.000	0.000
257	A	828	VAL	0	-0.061	-0.028	45.798	-0.179	-0.179	0.000	0.000	0.000	0.000
258	A	829	ALA	0	0.049	0.022	46.916	-0.107	-0.107	0.000	0.000	0.000	0.000
259	A	830	PHE	0	-0.038	-0.023	48.241	-0.045	-0.045	0.000	0.000	0.000	0.000
260	A	831	GLU	-1	-0.822	-0.874	41.659	-7.713	-7.713	0.000	0.000	0.000	0.000
261	A	832	SER	0	-0.028	-0.027	40.213	0.052	0.052	0.000	0.000	0.000	0.000
262	A	833	ASP	-1	-0.837	-0.928	41.761	-7.428	-7.428	0.000	0.000	0.000	0.000
263	A	834	PRO	0	0.003	-0.005	39.182	-0.233	-0.233	0.000	0.000	0.000	0.000
264	A	835	GLU	-1	-0.848	-0.913	37.989	-8.082	-8.082	0.000	0.000	0.000	0.000
265	A	836	ALA	0	-0.023	-0.006	37.776	-0.193	-0.193	0.000	0.000	0.000	0.000
266	A	837	GLU	-1	-0.766	-0.873	33.131	-9.492	-9.492	0.000	0.000	0.000	0.000
267	A	838	ILE	0	0.027	0.011	33.256	-0.393	-0.393	0.000	0.000	0.000	0.000
268	A	839	ARG	1	0.812	0.896	33.266	7.547	7.547	0.000	0.000	0.000	0.000
269	A	840	GLN	0	0.019	0.027	30.295	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	841	LEU	0	0.021	0.008	28.904	-0.436	-0.436	0.000	0.000	0.000	0.000
271	A	842	ASN	0	0.013	0.000	28.268	-0.631	-0.631	0.000	0.000	0.000	0.000
272	A	843	SER	0	-0.079	-0.042	28.477	-0.319	-0.319	0.000	0.000	0.000	0.000
273	A	844	ARG	1	0.855	0.909	19.715	13.600	13.600	0.000	0.000	0.000	0.000
274	A	845	ARG	1	0.929	0.966	23.960	10.276	10.276	0.000	0.000	0.000	0.000
275	A	846	VAL	0	-0.019	-0.011	24.009	-0.412	-0.412	0.000	0.000	0.000	0.000
276	A	847	GLU	-1	-0.925	-0.959	21.543	-13.655	-13.655	0.000	0.000	0.000	0.000
277	A	848	LEU	0	-0.028	-0.014	19.116	-0.682	-0.682	0.000	0.000	0.000	0.000
278	A	849	GLU	-1	-0.932	-0.969	19.232	-12.838	-12.838	0.000	0.000	0.000	0.000
279	A	850	ARG	1	0.914	0.950	20.357	11.968	11.968	0.000	0.000	0.000	0.000
280	A	851	ALA	0	0.007	-0.001	16.381	-0.441	-0.441	0.000	0.000	0.000	0.000
281	A	852	LEU	0	-0.059	-0.025	15.213	-1.366	-1.366	0.000	0.000	0.000	0.000
282	A	853	SER	0	-0.089	-0.039	16.350	-0.735	-0.735	0.000	0.000	0.000	0.000
283	A	854	ASN	-1	-0.952	-0.953	14.240	-19.392	-19.392	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:572:SER)