FMO DATABASE

FMODB ID: VN621

Calculation Name: 4RCI-B-Xray547

Preferred Name:

Target Type:

Ligand Name: unknown atom or ion

Ligand 3-letter code: UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4RCI

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BYJ9

Base Structure: X-ray

Registration Date: 2025-10-04

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2116851.947637
FMO2-HF: Nuclear repulsion	2041171.941888
FMO2-HF: Total energy	-75680.005749
FMO2-MP2: Total energy	-75902.429949

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:365:HIS)

Summations of interaction energy for fragment #1(A:365:HIS)

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.
30.737	36.426	4.868	-3.41	-7.146	0.015

Interaction energy analysis for fragmet #1(A:365:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.902 / q_NPA : 0.938

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	367	VAL	0	0.021	0.024	2.242	-4.931	-2.745	4.689	-2.367	-4.508	0.019
4	A	368	LEU	0	-0.033	-0.006	2.583	0.708	2.661	0.162	-0.744	-1.371	-0.003
5	A	369	GLU	-1	-0.952	-0.969	4.000	-41.701	-41.168	-0.001	-0.119	-0.412	0.000
161	A	536	PHE	0	-0.051	-0.037	3.332	-1.138	-0.632	0.013	-0.101	-0.418	-0.001
162	A	537	ALA	0	0.018	-0.016	3.493	0.502	0.864	0.007	-0.072	-0.297	0.000
163	A	538	HIS	0	0.022	0.023	5.292	3.286	3.291	-0.001	-0.003	-0.001	0.000
165	A	540	GLU	-1	-0.805	-0.853	5.155	-28.638	-28.494	-0.001	-0.004	-0.139	0.000
6	A	370	LYS	1	0.990	0.985	5.529	29.994	29.994	0.000	0.000	0.000	0.000
7	A	371	LEU	0	-0.020	-0.002	7.328	2.736	2.736	0.000	0.000	0.000	0.000
8	A	372	LYS	1	0.947	0.967	6.009	41.536	41.536	0.000	0.000	0.000	0.000
9	A	373	ALA	0	-0.007	0.008	9.418	2.139	2.139	0.000	0.000	0.000	0.000
10	A	374	ALA	0	-0.037	-0.006	11.389	1.938	1.938	0.000	0.000	0.000	0.000
11	A	375	HIS	0	-0.053	-0.026	12.424	2.669	2.669	0.000	0.000	0.000	0.000
12	A	376	SER	0	-0.006	0.004	13.909	-0.977	-0.977	0.000	0.000	0.000	0.000
13	A	377	TYR	0	0.016	-0.005	10.284	0.135	0.135	0.000	0.000	0.000	0.000
14	A	378	ASN	0	-0.056	-0.044	14.063	0.576	0.576	0.000	0.000	0.000	0.000
15	A	379	PRO	0	0.023	0.037	16.909	0.143	0.143	0.000	0.000	0.000	0.000
16	A	380	LYS	1	0.852	0.904	19.585	12.408	12.408	0.000	0.000	0.000	0.000
17	A	381	GLU	-1	-0.888	-0.934	22.153	-10.866	-10.866	0.000	0.000	0.000	0.000
18	A	382	PHE	0	0.033	0.007	23.462	-0.296	-0.296	0.000	0.000	0.000	0.000
19	A	383	GLU	-1	-0.854	-0.925	25.501	-9.364	-9.364	0.000	0.000	0.000	0.000
20	A	384	TRP	0	0.094	0.038	28.179	0.234	0.234	0.000	0.000	0.000	0.000
21	A	385	ASN	0	-0.004	-0.005	29.568	0.281	0.281	0.000	0.000	0.000	0.000
22	A	386	LEU	0	0.004	-0.005	29.656	0.186	0.186	0.000	0.000	0.000	0.000
23	A	387	LYS	1	0.869	0.925	33.498	9.193	9.193	0.000	0.000	0.000	0.000
24	A	388	SER	0	-0.018	-0.013	35.007	0.179	0.179	0.000	0.000	0.000	0.000
25	A	389	GLY	0	0.052	0.028	32.990	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	390	ARG	1	0.846	0.913	32.406	8.667	8.667	0.000	0.000	0.000	0.000
27	A	391	VAL	0	0.010	0.001	28.322	-0.339	-0.339	0.000	0.000	0.000	0.000
28	A	392	PHE	0	-0.013	0.000	28.966	0.383	0.383	0.000	0.000	0.000	0.000
29	A	393	ILE	0	-0.033	-0.012	27.100	-0.434	-0.434	0.000	0.000	0.000	0.000
30	A	394	ILE	0	-0.002	0.007	22.991	0.328	0.328	0.000	0.000	0.000	0.000
31	A	395	LYS	1	0.807	0.902	24.442	10.939	10.939	0.000	0.000	0.000	0.000
32	A	396	SER	0	0.029	0.004	19.587	0.429	0.429	0.000	0.000	0.000	0.000
33	A	397	TYR	0	-0.007	-0.015	22.649	0.314	0.314	0.000	0.000	0.000	0.000
34	A	398	SER	0	0.014	0.023	18.452	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	399	GLU	-1	-0.808	-0.906	14.738	-16.084	-16.084	0.000	0.000	0.000	0.000
36	A	400	ASP	-1	-0.792	-0.865	13.991	-19.676	-19.676	0.000	0.000	0.000	0.000
37	A	401	ASP	-1	-0.817	-0.922	14.545	-15.643	-15.643	0.000	0.000	0.000	0.000
38	A	402	ILE	0	-0.022	-0.003	14.488	0.078	0.078	0.000	0.000	0.000	0.000
39	A	403	HIS	1	0.823	0.903	6.854	28.776	28.776	0.000	0.000	0.000	0.000
40	A	404	ARG	1	0.885	0.948	11.629	14.201	14.201	0.000	0.000	0.000	0.000
41	A	405	SER	0	-0.045	-0.041	13.850	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	406	ILE	0	-0.033	-0.020	11.174	0.024	0.024	0.000	0.000	0.000	0.000
43	A	407	LYS	1	0.797	0.896	7.769	26.268	26.268	0.000	0.000	0.000	0.000
44	A	408	TYR	0	-0.032	-0.029	11.224	-0.535	-0.535	0.000	0.000	0.000	0.000
45	A	409	SER	0	0.002	0.020	14.776	0.894	0.894	0.000	0.000	0.000	0.000
46	A	410	ILE	0	0.031	0.030	17.089	0.926	0.926	0.000	0.000	0.000	0.000
47	A	411	TRP	0	-0.031	-0.015	18.901	-0.812	-0.812	0.000	0.000	0.000	0.000
48	A	412	CYS	0	0.004	0.022	21.670	0.679	0.679	0.000	0.000	0.000	0.000
49	A	413	SER	0	-0.037	-0.023	24.319	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	414	THR	0	0.046	0.011	26.961	0.223	0.223	0.000	0.000	0.000	0.000
51	A	415	GLU	-1	-0.782	-0.891	30.031	-9.235	-9.235	0.000	0.000	0.000	0.000
52	A	416	HIS	0	0.014	0.004	32.634	0.164	0.164	0.000	0.000	0.000	0.000
53	A	417	GLY	0	0.042	0.013	31.125	0.155	0.155	0.000	0.000	0.000	0.000
54	A	418	ASN	0	0.062	0.001	28.062	-0.278	-0.278	0.000	0.000	0.000	0.000
55	A	419	LYS	1	0.938	0.980	30.741	8.225	8.225	0.000	0.000	0.000	0.000
56	A	420	ARG	1	0.812	0.903	33.456	9.093	9.093	0.000	0.000	0.000	0.000
57	A	421	LEU	0	0.025	0.010	27.674	0.114	0.114	0.000	0.000	0.000	0.000
58	A	422	ASP	-1	-0.747	-0.850	31.657	-9.280	-9.280	0.000	0.000	0.000	0.000
59	A	423	SER	0	-0.033	-0.005	32.882	0.150	0.150	0.000	0.000	0.000	0.000
60	A	424	ALA	0	0.014	0.004	33.194	0.144	0.144	0.000	0.000	0.000	0.000
61	A	425	PHE	0	0.020	0.006	29.325	0.169	0.169	0.000	0.000	0.000	0.000
62	A	426	ARG	1	0.894	0.920	33.032	9.088	9.088	0.000	0.000	0.000	0.000
63	A	427	CYS	0	-0.048	-0.013	36.007	0.234	0.234	0.000	0.000	0.000	0.000
64	A	428	MET	0	-0.027	-0.001	35.599	0.287	0.287	0.000	0.000	0.000	0.000
65	A	429	SER	0	0.023	0.021	31.373	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	430	SER	0	-0.001	-0.006	33.657	0.004	0.004	0.000	0.000	0.000	0.000
67	A	431	LYS	1	0.809	0.901	35.897	8.270	8.270	0.000	0.000	0.000	0.000
68	A	432	GLY	0	0.021	0.022	33.696	0.132	0.132	0.000	0.000	0.000	0.000
69	A	433	PRO	0	0.034	0.046	28.714	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	434	VAL	0	0.034	0.000	28.712	0.346	0.346	0.000	0.000	0.000	0.000
71	A	435	TYR	0	-0.009	0.002	24.813	-0.273	-0.273	0.000	0.000	0.000	0.000
72	A	436	LEU	0	-0.014	-0.004	23.714	0.441	0.441	0.000	0.000	0.000	0.000
73	A	437	LEU	0	0.008	-0.007	23.219	-0.610	-0.610	0.000	0.000	0.000	0.000
74	A	438	PHE	0	0.042	0.012	20.027	0.372	0.372	0.000	0.000	0.000	0.000
75	A	439	SER	0	-0.028	-0.026	21.518	-0.194	-0.194	0.000	0.000	0.000	0.000
76	A	440	VAL	0	0.045	0.035	18.564	0.309	0.309	0.000	0.000	0.000	0.000
77	A	441	ASN	0	-0.022	-0.007	21.918	0.600	0.600	0.000	0.000	0.000	0.000
78	A	442	GLY	0	0.022	0.007	24.368	-0.196	-0.196	0.000	0.000	0.000	0.000
79	A	443	SER	0	0.010	-0.004	21.015	0.024	0.024	0.000	0.000	0.000	0.000
80	A	444	GLY	0	0.003	0.013	22.960	-0.216	-0.216	0.000	0.000	0.000	0.000
81	A	445	HIS	0	-0.054	-0.040	18.928	-0.232	-0.232	0.000	0.000	0.000	0.000
82	A	446	PHE	0	-0.009	0.010	22.067	0.270	0.270	0.000	0.000	0.000	0.000
83	A	447	CYS	0	0.049	0.029	16.619	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	448	GLY	0	0.033	0.012	16.607	-1.176	-1.176	0.000	0.000	0.000	0.000
85	A	449	VAL	0	-0.070	-0.030	18.540	0.986	0.986	0.000	0.000	0.000	0.000
86	A	450	ALA	0	0.055	0.041	19.341	-0.742	-0.742	0.000	0.000	0.000	0.000
87	A	451	GLU	-1	-0.850	-0.921	21.032	-11.054	-11.054	0.000	0.000	0.000	0.000
88	A	452	MET	0	-0.029	-0.002	23.520	-0.390	-0.390	0.000	0.000	0.000	0.000
89	A	453	LYS	1	0.815	0.890	23.657	12.302	12.302	0.000	0.000	0.000	0.000
90	A	454	SER	0	0.021	0.019	26.340	0.098	0.098	0.000	0.000	0.000	0.000
91	A	455	PRO	0	-0.009	-0.013	28.089	0.017	0.017	0.000	0.000	0.000	0.000
92	A	456	VAL	0	-0.094	-0.035	28.793	-0.364	-0.364	0.000	0.000	0.000	0.000
93	A	457	ASP	-1	-0.851	-0.911	27.191	-10.214	-10.214	0.000	0.000	0.000	0.000
94	A	458	TYR	-1	-0.885	-0.933	28.409	-10.265	-10.265	0.000	0.000	0.000	0.000
95	A	470	TRP	0	-0.003	-0.013	18.693	-0.243	-0.243	0.000	0.000	0.000	0.000
96	A	471	LYS	1	0.814	0.897	24.293	9.536	9.536	0.000	0.000	0.000	0.000
97	A	472	GLY	0	0.066	0.040	27.329	0.085	0.085	0.000	0.000	0.000	0.000
98	A	473	LYS	1	0.773	0.857	23.316	10.613	10.613	0.000	0.000	0.000	0.000
99	A	474	PHE	0	0.021	0.000	24.177	0.459	0.459	0.000	0.000	0.000	0.000
100	A	475	ASP	-1	-0.811	-0.900	22.134	-13.385	-13.385	0.000	0.000	0.000	0.000
101	A	476	VAL	0	-0.089	-0.058	18.970	0.525	0.525	0.000	0.000	0.000	0.000
102	A	477	GLN	0	0.050	0.025	19.334	-0.279	-0.279	0.000	0.000	0.000	0.000
103	A	478	TRP	0	-0.005	-0.021	15.776	0.270	0.270	0.000	0.000	0.000	0.000
104	A	479	ILE	0	-0.034	-0.006	17.107	-0.345	-0.345	0.000	0.000	0.000	0.000
105	A	480	PHE	0	-0.003	-0.013	17.107	-0.488	-0.488	0.000	0.000	0.000	0.000
106	A	481	VAL	0	0.012	0.003	11.884	0.294	0.294	0.000	0.000	0.000	0.000
107	A	482	LYS	1	0.766	0.883	13.747	13.934	13.934	0.000	0.000	0.000	0.000
108	A	483	ASP	-1	-0.791	-0.862	15.731	-18.299	-18.299	0.000	0.000	0.000	0.000
109	A	484	VAL	0	-0.043	-0.030	18.101	0.460	0.460	0.000	0.000	0.000	0.000
110	A	485	PRO	0	0.036	0.021	21.843	0.384	0.384	0.000	0.000	0.000	0.000
111	A	486	ASN	0	0.072	0.014	24.269	0.222	0.222	0.000	0.000	0.000	0.000
112	A	487	ASN	0	-0.049	-0.034	27.404	0.259	0.259	0.000	0.000	0.000	0.000
113	A	488	GLN	0	0.050	0.022	25.713	0.493	0.493	0.000	0.000	0.000	0.000
114	A	489	LEU	0	0.025	0.007	25.777	0.254	0.254	0.000	0.000	0.000	0.000
115	A	490	ARG	1	0.871	0.940	29.921	9.671	9.671	0.000	0.000	0.000	0.000
116	A	491	HIS	0	-0.018	0.001	31.764	0.493	0.493	0.000	0.000	0.000	0.000
117	A	492	ILE	0	0.021	0.021	31.274	0.275	0.275	0.000	0.000	0.000	0.000
118	A	493	ARG	1	0.889	0.940	34.672	7.806	7.806	0.000	0.000	0.000	0.000
119	A	494	LEU	0	0.005	0.005	33.571	0.050	0.050	0.000	0.000	0.000	0.000
120	A	495	GLU	-1	-0.781	-0.881	37.847	-7.898	-7.898	0.000	0.000	0.000	0.000
121	A	496	ASN	0	-0.050	-0.035	37.022	0.120	0.120	0.000	0.000	0.000	0.000
122	A	497	ASN	0	-0.017	-0.022	35.822	0.057	0.057	0.000	0.000	0.000	0.000
123	A	498	ASP	-1	-0.806	-0.887	39.460	-7.583	-7.583	0.000	0.000	0.000	0.000
124	A	499	ASN	0	-0.004	0.011	40.617	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	500	LYS	1	0.866	0.931	36.933	7.920	7.920	0.000	0.000	0.000	0.000
126	A	501	PRO	0	-0.018	-0.010	33.918	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	502	VAL	0	0.049	0.032	30.216	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	503	THR	0	-0.020	0.004	28.350	-0.098	-0.098	0.000	0.000	0.000	0.000
129	A	504	ASN	0	-0.071	-0.025	30.076	-0.315	-0.315	0.000	0.000	0.000	0.000
130	A	505	SER	0	0.023	0.002	30.457	0.439	0.439	0.000	0.000	0.000	0.000
131	A	506	ARG	1	0.982	0.978	30.491	8.177	8.177	0.000	0.000	0.000	0.000
132	A	507	ASP	-1	-0.729	-0.856	27.018	-11.258	-11.258	0.000	0.000	0.000	0.000
133	A	508	THR	0	-0.025	0.004	28.939	0.530	0.530	0.000	0.000	0.000	0.000
134	A	509	GLN	0	-0.038	0.005	30.633	0.380	0.380	0.000	0.000	0.000	0.000
135	A	510	GLU	-1	-0.878	-0.949	31.799	-8.962	-8.962	0.000	0.000	0.000	0.000
136	A	511	VAL	0	0.002	-0.003	30.768	0.205	0.205	0.000	0.000	0.000	0.000
137	A	512	PRO	0	0.022	0.013	33.927	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	513	LEU	0	0.063	0.035	34.385	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	514	GLU	-1	-0.789	-0.888	35.015	-8.403	-8.403	0.000	0.000	0.000	0.000
140	A	515	LYS	1	0.824	0.897	34.949	7.978	7.978	0.000	0.000	0.000	0.000
141	A	516	ALA	0	0.016	0.002	31.325	-0.303	-0.303	0.000	0.000	0.000	0.000
142	A	517	LYS	1	0.837	0.919	30.556	8.035	8.035	0.000	0.000	0.000	0.000
143	A	518	GLN	0	-0.056	-0.026	31.336	-0.241	-0.241	0.000	0.000	0.000	0.000
144	A	519	VAL	0	0.030	0.005	27.246	-0.250	-0.250	0.000	0.000	0.000	0.000
145	A	520	LEU	0	0.034	0.024	25.677	-0.448	-0.448	0.000	0.000	0.000	0.000
146	A	521	LYS	1	0.898	0.985	26.202	8.975	8.975	0.000	0.000	0.000	0.000
147	A	522	ILE	0	-0.008	0.020	26.344	-0.243	-0.243	0.000	0.000	0.000	0.000
148	A	523	ILE	0	0.015	0.003	21.569	-0.358	-0.358	0.000	0.000	0.000	0.000
149	A	524	SER	0	-0.016	-0.017	22.038	-0.552	-0.552	0.000	0.000	0.000	0.000
150	A	525	SER	0	-0.066	-0.052	22.388	-0.445	-0.445	0.000	0.000	0.000	0.000
151	A	526	TYR	0	0.043	0.019	21.461	-0.172	-0.172	0.000	0.000	0.000	0.000
152	A	527	LYS	1	0.869	0.930	21.061	12.306	12.306	0.000	0.000	0.000	0.000
153	A	528	HIS	0	0.027	0.021	14.263	1.396	1.396	0.000	0.000	0.000	0.000
154	A	529	THR	0	-0.012	-0.012	17.191	-0.233	-0.233	0.000	0.000	0.000	0.000
155	A	530	THR	0	0.016	0.003	13.612	-0.441	-0.441	0.000	0.000	0.000	0.000
156	A	531	SER	0	-0.016	-0.016	11.392	0.314	0.314	0.000	0.000	0.000	0.000
157	A	532	ILE	0	0.049	0.040	11.015	-1.575	-1.575	0.000	0.000	0.000	0.000
158	A	533	PHE	0	-0.061	-0.052	7.130	-2.403	-2.403	0.000	0.000	0.000	0.000
159	A	534	ASP	-1	-0.849	-0.924	6.468	-34.471	-34.471	0.000	0.000	0.000	0.000
160	A	535	ASP	-1	-0.890	-0.934	7.789	-27.649	-27.649	0.000	0.000	0.000	0.000
164	A	539	TYR	0	0.040	-0.005	8.769	2.246	2.246	0.000	0.000	0.000	0.000
166	A	541	LYS	1	0.877	0.920	7.664	25.238	25.238	0.000	0.000	0.000	0.000
167	A	542	ARG	1	0.846	0.892	8.822	20.668	20.668	0.000	0.000	0.000	0.000
168	A	543	GLN	0	-0.056	-0.037	10.212	2.512	2.512	0.000	0.000	0.000	0.000
169	A	544	GLU	-1	-0.948	-0.974	6.477	-30.750	-30.750	0.000	0.000	0.000	0.000
170	A	545	GLU	-1	-0.807	-0.894	11.058	-19.903	-19.903	0.000	0.000	0.000	0.000
171	A	546	GLU	-1	-0.911	-0.945	13.399	-13.498	-13.498	0.000	0.000	0.000	0.000
172	A	547	GLU	-1	-0.758	-0.832	14.261	-13.787	-13.787	0.000	0.000	0.000	0.000
173	A	548	VAL	0	-0.017	-0.007	13.686	0.863	0.863	0.000	0.000	0.000	0.000
174	A	549	VAL	0	0.038	0.022	16.418	0.964	0.964	0.000	0.000	0.000	0.000
175	A	550	ARG	1	0.787	0.855	18.995	14.299	14.299	0.000	0.000	0.000	0.000
176	A	551	LYS	1	0.828	0.890	15.900	15.959	15.959	0.000	0.000	0.000	0.000
177	A	552	GLU	-1	-0.796	-0.863	20.569	-11.499	-11.499	0.000	0.000	0.000	0.000
178	A	553	ARG	1	0.952	0.983	22.443	11.689	11.689	0.000	0.000	0.000	0.000
179	A	554	GLN	0	0.011	0.011	24.101	0.077	0.077	0.000	0.000	0.000	0.000
180	A	555	SER	0	-0.065	-0.046	24.440	0.389	0.389	0.000	0.000	0.000	0.000
181	A	556	ARG	1	0.850	0.889	24.586	11.151	11.151	0.000	0.000	0.000	0.000
182	A	557	ASN	0	-0.061	-0.036	28.557	0.496	0.496	0.000	0.000	0.000	0.000
183	A	558	LYS	1	0.872	0.945	27.610	10.073	10.073	0.000	0.000	0.000	0.000
184	A	559	GLN	-1	-0.918	-0.936	29.405	-8.750	-8.750	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:365:HIS)