FMO DATABASE

FMODB ID: M891Z

Calculation Name: 3ORM-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ORM

Chain ID: A

ChEMBL ID:

UniProt ID: A5TY84

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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3418418.646523
FMO2-HF: Nuclear repulsion	3316625.913398
FMO2-HF: Total energy	-101792.733124
FMO2-MP2: Total energy	-102090.116871

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:10:ARG)

Summations of interaction energy for fragment #1(A:10:ARG)

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.
-271.182	-270.159	30.705	-14.439	-17.287	-0.145

Interaction energy analysis for fragmet #1(A:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.656 / q_NPA : 1.795

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	12	GLU	-1	-0.930	-0.946	3.780	-63.950	-62.249	-0.005	-0.649	-1.047	-0.001
21	A	30	ASP	-1	-0.752	-0.856	1.748	-199.801	-206.206	26.883	-11.447	-9.030	-0.138
22	A	31	LEU	0	0.031	0.003	3.098	3.474	4.583	0.064	-0.320	-0.854	-0.002
23	A	32	ARG	1	0.874	0.932	2.332	92.577	95.376	2.039	-1.032	-3.806	0.000
24	A	33	LEU	0	-0.067	-0.033	2.447	4.536	5.354	1.622	-0.568	-1.871	-0.004
25	A	34	HIS	0	-0.025	0.005	4.793	8.200	8.255	-0.001	-0.004	-0.049	0.000
26	A	35	ARG	1	0.916	0.971	2.701	93.353	94.299	0.103	-0.419	-0.630	0.000
4	A	13	LEU	0	-0.042	-0.025	5.929	3.431	3.431	0.000	0.000	0.000	0.000
5	A	14	GLY	0	0.052	0.029	8.827	2.256	2.256	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.867	-0.940	12.393	-38.882	-38.882	0.000	0.000	0.000	0.000
7	A	16	ILE	0	-0.068	-0.038	15.110	-2.169	-2.169	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.009	0.003	14.207	0.902	0.902	0.000	0.000	0.000	0.000
9	A	18	GLY	0	0.036	0.015	17.953	1.768	1.768	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.015	-0.005	19.473	-1.466	-1.466	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.053	0.028	21.835	0.901	0.901	0.000	0.000	0.000	0.000
12	A	21	GLY	0	-0.008	-0.009	23.321	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	22	MET	0	-0.001	-0.003	21.086	0.808	0.808	0.000	0.000	0.000	0.000
14	A	23	SER	0	-0.010	-0.007	17.824	-0.584	-0.584	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.862	-0.900	16.475	-33.025	-33.025	0.000	0.000	0.000	0.000
16	A	25	VAL	0	-0.010	-0.012	14.781	-2.331	-2.331	0.000	0.000	0.000	0.000
17	A	26	HIS	1	0.837	0.908	12.300	42.882	42.882	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.061	0.053	11.638	-2.410	-2.410	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.004	-0.010	6.942	-1.960	-1.960	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.908	0.949	7.175	54.203	54.203	0.000	0.000	0.000	0.000
27	A	36	ASP	-1	-0.784	-0.859	7.037	-58.456	-58.456	0.000	0.000	0.000	0.000
28	A	37	VAL	0	-0.079	-0.050	5.457	-1.231	-1.231	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.064	0.042	8.656	1.335	1.335	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.042	-0.032	7.935	-3.840	-3.840	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.894	0.964	10.832	36.055	36.055	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.010	-0.015	11.840	-2.484	-2.484	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.025	0.004	14.435	2.354	2.354	0.000	0.000	0.000	0.000
34	A	43	ARG	1	0.890	0.918	17.421	24.500	24.500	0.000	0.000	0.000	0.000
35	A	44	ALA	0	0.046	0.010	18.505	0.599	0.599	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.900	-0.948	19.858	-24.278	-24.278	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.009	-0.002	22.494	0.923	0.923	0.000	0.000	0.000	0.000
38	A	47	ALA	0	-0.006	0.001	19.178	0.350	0.350	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.934	0.972	21.090	23.735	23.735	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.841	-0.910	24.044	-21.330	-21.330	0.000	0.000	0.000	0.000
41	A	50	PRO	0	0.017	-0.006	24.503	-0.976	-0.976	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.023	0.002	24.831	-0.739	-0.739	0.000	0.000	0.000	0.000
43	A	52	PHE	0	0.039	-0.003	23.117	-0.593	-0.593	0.000	0.000	0.000	0.000
44	A	53	TYR	0	-0.037	-0.026	16.727	-1.119	-1.119	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.015	-0.011	20.076	-1.320	-1.320	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.848	0.913	21.628	23.977	23.977	0.000	0.000	0.000	0.000
47	A	56	PHE	0	0.050	0.027	14.434	-0.331	-0.331	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.809	0.876	12.689	39.507	39.507	0.000	0.000	0.000	0.000
49	A	58	ARG	1	0.856	0.922	17.612	23.520	23.520	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.818	-0.911	19.231	-28.508	-28.508	0.000	0.000	0.000	0.000
51	A	60	ALA	0	-0.014	-0.003	13.981	-0.629	-0.629	0.000	0.000	0.000	0.000
52	A	61	GLN	0	-0.049	-0.025	14.931	-1.847	-1.847	0.000	0.000	0.000	0.000
53	A	62	ASN	0	-0.031	-0.009	16.492	0.975	0.975	0.000	0.000	0.000	0.000
54	A	63	ALA	0	0.044	0.014	16.400	0.340	0.340	0.000	0.000	0.000	0.000
55	A	64	ALA	0	-0.050	-0.024	12.991	-0.590	-0.590	0.000	0.000	0.000	0.000
56	A	65	ALA	0	-0.037	-0.006	14.404	-0.488	-0.488	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.033	-0.004	16.602	1.485	1.485	0.000	0.000	0.000	0.000
58	A	67	ASN	0	-0.040	-0.027	15.054	-2.238	-2.238	0.000	0.000	0.000	0.000
59	A	68	HIS	0	0.080	0.036	16.540	0.784	0.784	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.012	0.001	17.968	-1.003	-1.003	0.000	0.000	0.000	0.000
61	A	70	ALA	0	0.042	0.032	18.872	-0.775	-0.775	0.000	0.000	0.000	0.000
62	A	71	ILE	0	-0.053	-0.016	17.122	0.720	0.720	0.000	0.000	0.000	0.000
63	A	72	VAL	0	-0.023	-0.004	14.202	-1.219	-1.219	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.010	0.021	11.666	-0.194	-0.194	0.000	0.000	0.000	0.000
65	A	74	VAL	0	0.015	-0.001	10.651	-3.250	-3.250	0.000	0.000	0.000	0.000
66	A	75	TYR	0	-0.034	-0.031	5.489	-2.784	-2.784	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.043	-0.026	5.151	-5.107	-5.107	0.000	0.000	0.000	0.000
68	A	77	THR	0	0.032	0.024	7.299	4.645	4.645	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.005	-0.006	7.674	-6.200	-6.200	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.796	-0.876	9.716	-34.690	-34.690	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.018	0.010	9.225	-1.974	-1.974	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.913	-0.955	10.476	-34.439	-34.439	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.043	-0.035	12.421	0.644	0.644	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.023	-0.005	14.047	1.321	1.321	0.000	0.000	0.000	0.000
75	A	84	ALA	0	-0.030	-0.007	17.194	1.685	1.685	0.000	0.000	0.000	0.000
76	A	85	GLY	0	0.006	0.011	17.409	1.616	1.616	0.000	0.000	0.000	0.000
77	A	86	PRO	0	-0.010	0.021	14.921	-1.807	-1.807	0.000	0.000	0.000	0.000
78	A	87	LEU	0	0.039	0.011	13.235	1.619	1.619	0.000	0.000	0.000	0.000
79	A	88	PRO	0	-0.037	-0.004	12.767	-3.911	-3.911	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.021	-0.018	6.198	0.627	0.627	0.000	0.000	0.000	0.000
81	A	90	ILE	0	0.000	-0.013	10.600	-0.505	-0.505	0.000	0.000	0.000	0.000
82	A	91	VAL	0	-0.035	-0.011	5.628	-0.348	-0.348	0.000	0.000	0.000	0.000
83	A	92	MET	0	0.004	-0.002	8.734	1.306	1.306	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.791	-0.904	9.524	-40.450	-40.450	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.046	-0.032	10.762	0.747	0.747	0.000	0.000	0.000	0.000
86	A	95	VAL	0	0.003	0.000	12.489	0.899	0.899	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.872	-0.929	16.102	-30.873	-30.873	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.014	-0.008	17.796	1.316	1.316	0.000	0.000	0.000	0.000
89	A	98	VAL	0	-0.003	0.018	21.124	-0.565	-0.565	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.064	-0.055	23.016	0.283	0.283	0.000	0.000	0.000	0.000
91	A	100	LEU	0	0.036	0.007	25.066	0.702	0.702	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.935	0.967	25.767	23.603	23.603	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.856	-0.904	25.778	-23.402	-23.402	0.000	0.000	0.000	0.000
94	A	103	ILE	0	0.022	0.020	27.227	0.467	0.467	0.000	0.000	0.000	0.000
95	A	104	VAL	0	-0.004	0.005	30.559	0.607	0.607	0.000	0.000	0.000	0.000
96	A	105	HIS	0	-0.067	-0.026	32.018	0.662	0.662	0.000	0.000	0.000	0.000
97	A	106	THR	0	-0.085	-0.076	30.767	0.205	0.205	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.936	-0.957	31.005	-19.949	-19.949	0.000	0.000	0.000	0.000
99	A	108	GLY	0	-0.007	0.016	34.904	0.588	0.588	0.000	0.000	0.000	0.000
100	A	109	PRO	0	-0.022	-0.020	35.437	-0.457	-0.457	0.000	0.000	0.000	0.000
101	A	110	MET	0	-0.048	-0.006	29.830	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	111	THR	0	0.018	0.002	36.032	0.286	0.286	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.060	0.015	37.344	-0.387	-0.387	0.000	0.000	0.000	0.000
104	A	113	LYS	1	0.885	0.942	37.566	14.706	14.706	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.945	0.976	28.470	19.621	19.621	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.028	0.010	32.902	-0.616	-0.616	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.009	-0.008	33.686	-0.407	-0.407	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.859	-0.927	31.368	-18.006	-18.006	0.000	0.000	0.000	0.000
109	A	118	VAL	0	0.018	0.006	28.090	-0.543	-0.543	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.021	0.006	28.869	-0.693	-0.693	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.040	0.025	30.973	-0.141	-0.141	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.886	-0.950	26.247	-21.150	-21.150	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.006	-0.006	26.270	-0.671	-0.671	0.000	0.000	0.000	0.000
114	A	123	CYS	0	-0.064	-0.034	27.336	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.049	-0.023	26.335	-0.379	-0.379	0.000	0.000	0.000	0.000
116	A	125	ALA	0	0.001	0.015	23.041	-0.268	-0.268	0.000	0.000	0.000	0.000
117	A	126	LEU	0	-0.002	-0.005	24.302	-0.375	-0.375	0.000	0.000	0.000	0.000
118	A	127	ASN	0	-0.014	-0.006	26.771	0.095	0.095	0.000	0.000	0.000	0.000
119	A	128	PHE	0	0.032	0.017	19.962	0.203	0.203	0.000	0.000	0.000	0.000
120	A	129	SER	0	-0.006	-0.019	23.588	-0.638	-0.638	0.000	0.000	0.000	0.000
121	A	130	HIS	0	-0.084	-0.065	24.501	0.479	0.479	0.000	0.000	0.000	0.000
122	A	131	GLN	0	-0.037	-0.017	26.923	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	132	ASN	0	-0.089	-0.038	22.872	0.022	0.022	0.000	0.000	0.000	0.000
124	A	133	GLY	0	0.004	0.011	24.642	-0.485	-0.485	0.000	0.000	0.000	0.000
125	A	134	ILE	0	-0.051	-0.022	21.442	0.120	0.120	0.000	0.000	0.000	0.000
126	A	135	ILE	0	-0.034	0.001	25.707	0.151	0.151	0.000	0.000	0.000	0.000
127	A	136	HIS	0	-0.034	-0.026	23.256	0.224	0.224	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.867	0.920	26.231	21.429	21.429	0.000	0.000	0.000	0.000
129	A	138	ASP	-1	-0.852	-0.902	26.271	-22.267	-22.267	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.022	0.015	27.095	-0.708	-0.708	0.000	0.000	0.000	0.000
131	A	140	LYS	1	0.859	0.911	26.546	23.987	23.987	0.000	0.000	0.000	0.000
132	A	141	PRO	0	0.056	0.026	27.734	-0.885	-0.885	0.000	0.000	0.000	0.000
133	A	142	ALA	0	-0.013	-0.007	26.048	-0.391	-0.391	0.000	0.000	0.000	0.000
134	A	143	ASN	0	-0.066	-0.033	23.310	-1.276	-1.276	0.000	0.000	0.000	0.000
135	A	144	ILE	0	-0.006	-0.008	23.257	-0.543	-0.543	0.000	0.000	0.000	0.000
136	A	145	MET	0	-0.020	-0.004	19.138	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.001	0.014	22.828	0.376	0.376	0.000	0.000	0.000	0.000
138	A	147	SER	0	-0.006	-0.009	19.701	-0.153	-0.153	0.000	0.000	0.000	0.000
139	A	148	ALA	0	0.063	0.023	20.947	1.278	1.278	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.074	-0.037	20.203	0.717	0.717	0.000	0.000	0.000	0.000
141	A	150	ASN	0	0.019	0.015	22.893	0.705	0.705	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.021	0.024	20.743	0.617	0.617	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.032	0.018	22.407	-0.580	-0.580	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.777	0.880	15.959	32.222	32.222	0.000	0.000	0.000	0.000
145	A	154	VAL	0	0.011	0.018	20.816	0.271	0.271	0.000	0.000	0.000	0.000
146	A	155	MET	0	0.005	-0.005	18.353	-2.303	-2.303	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.864	-0.926	18.911	-27.747	-27.747	0.000	0.000	0.000	0.000
148	A	157	PHE	0	0.062	0.024	20.053	1.321	1.321	0.000	0.000	0.000	0.000
149	A	158	GLY	0	0.048	0.034	21.862	-0.795	-0.795	0.000	0.000	0.000	0.000
150	A	159	ILE	0	-0.032	-0.018	22.461	0.247	0.247	0.000	0.000	0.000	0.000
151	A	160	ALA	0	-0.010	-0.001	25.374	0.757	0.757	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.924	0.955	28.039	17.391	17.391	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.033	0.016	30.477	0.304	0.304	0.000	0.000	0.000	0.000
154	A	163	ILE	0	-0.031	-0.031	33.359	-0.152	-0.152	0.000	0.000	0.000	0.000
155	A	164	ALA	-1	-0.893	-0.921	37.023	-15.308	-15.308	0.000	0.000	0.000	0.000
156	A	179	THR	0	-0.020	-0.015	30.137	-0.223	-0.223	0.000	0.000	0.000	0.000
157	A	180	ALA	0	0.038	-0.004	31.804	-0.105	-0.105	0.000	0.000	0.000	0.000
158	A	181	GLN	0	-0.015	-0.007	35.158	0.568	0.568	0.000	0.000	0.000	0.000
159	A	182	TYR	0	-0.016	-0.036	32.436	0.040	0.040	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.035	0.014	32.327	-0.216	-0.216	0.000	0.000	0.000	0.000
161	A	184	SER	0	0.046	0.006	35.333	0.538	0.538	0.000	0.000	0.000	0.000
162	A	185	PRO	0	-0.008	-0.012	37.428	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.703	-0.812	37.546	-15.978	-15.978	0.000	0.000	0.000	0.000
164	A	187	GLN	0	-0.048	-0.011	31.996	0.129	0.129	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.019	0.006	37.258	-0.169	-0.169	0.000	0.000	0.000	0.000
166	A	189	ARG	1	0.823	0.917	39.790	14.279	14.279	0.000	0.000	0.000	0.000
167	A	190	GLY	0	-0.015	-0.011	39.676	-0.407	-0.407	0.000	0.000	0.000	0.000
168	A	191	ASP	-1	-0.876	-0.913	40.257	-14.544	-14.544	0.000	0.000	0.000	0.000
169	A	192	SER	0	-0.023	-0.028	37.850	-0.415	-0.415	0.000	0.000	0.000	0.000
170	A	193	VAL	0	0.005	0.009	32.897	0.043	0.043	0.000	0.000	0.000	0.000
171	A	194	ASP	-1	-0.810	-0.882	33.424	-16.846	-16.846	0.000	0.000	0.000	0.000
172	A	195	ALA	0	0.049	0.014	31.874	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	196	ARG	1	0.806	0.872	32.896	15.360	15.360	0.000	0.000	0.000	0.000
174	A	197	SER	0	-0.014	-0.031	33.683	0.233	0.233	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.722	-0.837	28.888	-21.108	-21.108	0.000	0.000	0.000	0.000
176	A	199	VAL	0	-0.057	-0.024	31.893	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	200	TYR	0	0.031	0.008	34.405	0.156	0.156	0.000	0.000	0.000	0.000
178	A	201	SER	0	-0.025	-0.026	32.136	0.155	0.155	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.007	-0.018	29.938	-0.178	-0.178	0.000	0.000	0.000	0.000
180	A	203	GLY	0	0.025	0.016	32.516	0.090	0.090	0.000	0.000	0.000	0.000
181	A	204	CYS	0	-0.082	-0.028	34.885	0.405	0.405	0.000	0.000	0.000	0.000
182	A	205	VAL	0	-0.019	-0.007	30.061	0.048	0.048	0.000	0.000	0.000	0.000
183	A	206	LEU	0	-0.010	-0.002	33.333	0.056	0.056	0.000	0.000	0.000	0.000
184	A	207	TYR	0	0.050	0.015	35.389	0.307	0.307	0.000	0.000	0.000	0.000
185	A	208	GLU	-1	-0.795	-0.866	34.528	-18.031	-18.031	0.000	0.000	0.000	0.000
186	A	209	VAL	0	-0.040	-0.027	32.032	0.119	0.119	0.000	0.000	0.000	0.000
187	A	210	LEU	0	-0.024	-0.009	35.196	0.109	0.109	0.000	0.000	0.000	0.000
188	A	211	THR	0	-0.056	-0.042	38.640	0.370	0.370	0.000	0.000	0.000	0.000
189	A	212	GLY	0	-0.001	0.014	37.843	0.280	0.280	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.907	-0.956	38.877	-15.306	-15.306	0.000	0.000	0.000	0.000
191	A	214	PRO	0	-0.022	-0.007	37.084	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	215	PRO	0	-0.027	-0.008	38.238	0.400	0.400	0.000	0.000	0.000	0.000
193	A	216	PHE	0	-0.022	-0.018	40.756	0.406	0.406	0.000	0.000	0.000	0.000
194	A	217	THR	0	0.026	0.011	40.607	-0.370	-0.370	0.000	0.000	0.000	0.000
195	A	218	GLY	0	0.055	0.031	42.738	0.399	0.399	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.921	-0.952	42.752	-14.282	-14.282	0.000	0.000	0.000	0.000
197	A	220	SER	0	-0.012	-0.020	41.901	-0.237	-0.237	0.000	0.000	0.000	0.000
198	A	221	PRO	0	0.025	0.010	37.872	0.129	0.129	0.000	0.000	0.000	0.000
199	A	222	VAL	0	0.007	0.010	40.046	0.023	0.023	0.000	0.000	0.000	0.000
200	A	223	SER	0	-0.006	-0.007	43.060	0.222	0.222	0.000	0.000	0.000	0.000
201	A	224	VAL	0	0.049	0.043	39.593	0.158	0.158	0.000	0.000	0.000	0.000
202	A	225	ALA	0	-0.008	-0.006	40.357	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	226	TYR	0	-0.048	-0.030	41.811	0.156	0.156	0.000	0.000	0.000	0.000
204	A	227	GLN	0	-0.004	-0.023	44.284	0.088	0.088	0.000	0.000	0.000	0.000
205	A	228	HIS	0	0.081	0.052	38.243	0.417	0.417	0.000	0.000	0.000	0.000
206	A	229	VAL	0	-0.084	-0.031	42.745	0.142	0.142	0.000	0.000	0.000	0.000
207	A	230	ARG	1	0.829	0.907	44.951	13.363	13.363	0.000	0.000	0.000	0.000
208	A	231	GLU	-1	-0.883	-0.927	47.341	-12.598	-12.598	0.000	0.000	0.000	0.000
209	A	232	ASP	-1	-0.897	-0.949	46.755	-13.236	-13.236	0.000	0.000	0.000	0.000
210	A	233	PRO	0	-0.032	-0.011	43.765	0.029	0.029	0.000	0.000	0.000	0.000
211	A	234	ILE	0	-0.007	0.001	46.037	0.231	0.231	0.000	0.000	0.000	0.000
212	A	235	PRO	0	0.035	0.008	46.152	-0.308	-0.308	0.000	0.000	0.000	0.000
213	A	236	PRO	0	0.026	0.014	42.756	0.075	0.075	0.000	0.000	0.000	0.000
214	A	237	SER	0	-0.052	-0.062	44.878	0.067	0.067	0.000	0.000	0.000	0.000
215	A	238	ALA	0	-0.026	-0.007	47.672	0.196	0.196	0.000	0.000	0.000	0.000
216	A	239	ARG	1	0.812	0.908	43.256	14.399	14.399	0.000	0.000	0.000	0.000
217	A	240	HIS	0	-0.018	-0.018	43.303	-0.181	-0.181	0.000	0.000	0.000	0.000
218	A	241	GLU	-1	-0.911	-0.947	45.983	-12.587	-12.587	0.000	0.000	0.000	0.000
219	A	242	GLY	0	-0.028	-0.019	45.418	-0.314	-0.314	0.000	0.000	0.000	0.000
220	A	243	LEU	0	-0.030	0.003	41.925	-0.244	-0.244	0.000	0.000	0.000	0.000
221	A	244	SER	0	0.019	-0.013	45.498	0.264	0.264	0.000	0.000	0.000	0.000
222	A	245	ALA	0	0.055	0.022	46.592	-0.195	-0.195	0.000	0.000	0.000	0.000
223	A	246	ASP	-1	-0.944	-0.959	46.375	-12.735	-12.735	0.000	0.000	0.000	0.000
224	A	247	LEU	0	0.031	-0.002	39.828	-0.268	-0.268	0.000	0.000	0.000	0.000
225	A	248	ASP	-1	-0.777	-0.858	43.008	-13.596	-13.596	0.000	0.000	0.000	0.000
226	A	249	ALA	0	-0.008	0.001	45.034	-0.104	-0.104	0.000	0.000	0.000	0.000
227	A	250	VAL	0	-0.004	0.000	39.469	-0.147	-0.147	0.000	0.000	0.000	0.000
228	A	251	VAL	0	-0.011	-0.012	39.586	-0.297	-0.297	0.000	0.000	0.000	0.000
229	A	252	LEU	0	0.000	-0.014	41.319	-0.190	-0.190	0.000	0.000	0.000	0.000
230	A	253	LYS	1	0.850	0.946	41.947	14.334	14.334	0.000	0.000	0.000	0.000
231	A	254	ALA	0	-0.019	-0.019	37.800	-0.156	-0.156	0.000	0.000	0.000	0.000
232	A	255	LEU	0	-0.028	-0.022	38.653	-0.223	-0.223	0.000	0.000	0.000	0.000
233	A	256	ALA	0	0.032	0.038	41.419	0.274	0.274	0.000	0.000	0.000	0.000
234	A	257	LYS	1	0.861	0.913	42.778	13.811	13.811	0.000	0.000	0.000	0.000
235	A	258	ASN	0	-0.041	-0.018	43.503	-0.510	-0.510	0.000	0.000	0.000	0.000
236	A	259	PRO	0	0.052	0.019	39.752	0.052	0.052	0.000	0.000	0.000	0.000
237	A	260	GLU	-1	-0.889	-0.935	41.513	-13.453	-13.453	0.000	0.000	0.000	0.000
238	A	261	ASN	0	-0.060	-0.034	44.060	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	262	ARG	1	0.758	0.848	38.141	15.680	15.680	0.000	0.000	0.000	0.000
240	A	263	TYR	0	-0.075	-0.068	37.974	0.128	0.128	0.000	0.000	0.000	0.000
241	A	264	GLN	0	-0.013	-0.028	38.284	-0.398	-0.398	0.000	0.000	0.000	0.000
242	A	265	THR	0	-0.017	-0.016	34.013	-0.482	-0.482	0.000	0.000	0.000	0.000
243	A	266	ALA	0	0.076	0.026	31.031	0.265	0.265	0.000	0.000	0.000	0.000
244	A	267	ALA	0	0.003	0.002	32.709	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	268	GLU	-1	-0.830	-0.907	33.956	-14.702	-14.702	0.000	0.000	0.000	0.000
246	A	269	MET	0	0.023	0.020	33.778	0.343	0.343	0.000	0.000	0.000	0.000
247	A	270	ARG	1	0.892	0.949	30.601	18.756	18.756	0.000	0.000	0.000	0.000
248	A	271	ALA	0	-0.004	0.002	34.978	0.085	0.085	0.000	0.000	0.000	0.000
249	A	272	ASP	-1	-0.668	-0.802	38.053	-14.026	-14.026	0.000	0.000	0.000	0.000
250	A	273	LEU	0	-0.029	-0.005	34.540	0.181	0.181	0.000	0.000	0.000	0.000
251	A	274	VAL	0	-0.015	-0.019	35.493	0.001	0.001	0.000	0.000	0.000	0.000
252	A	275	ARG	1	0.781	0.884	38.008	14.243	14.243	0.000	0.000	0.000	0.000
253	A	276	VAL	0	0.031	0.007	41.061	0.192	0.192	0.000	0.000	0.000	0.000
254	A	277	HIS	0	-0.105	-0.047	36.015	0.316	0.316	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.094	-0.042	39.659	0.196	0.196	0.000	0.000	0.000	0.000
256	A	279	GLY	0	-0.016	-0.012	42.606	0.059	0.059	0.000	0.000	0.000	0.000
257	A	280	GLU	-1	-0.952	-0.976	43.200	-13.549	-13.549	0.000	0.000	0.000	0.000
258	A	281	PRO	0	0.002	-0.008	45.527	-0.178	-0.178	0.000	0.000	0.000	0.000
259	A	282	PRO	0	-0.025	-0.002	43.871	-0.123	-0.123	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.872	-0.942	43.685	-13.541	-13.541	0.000	0.000	0.000	0.000
261	A	284	ALA	0	-0.076	-0.025	43.966	0.174	0.174	0.000	0.000	0.000	0.000
262	A	285	PRO	0	-0.025	-0.020	45.904	0.228	0.228	0.000	0.000	0.000	0.000
263	A	286	LYS	1	0.929	0.970	48.815	11.773	11.773	0.000	0.000	0.000	0.000
264	A	287	VAL	0	0.024	0.029	47.898	0.159	0.159	0.000	0.000	0.000	0.000
265	A	288	LEU	0	-0.066	-0.053	51.112	0.101	0.101	0.000	0.000	0.000	0.000
266	A	289	THR	-1	-0.905	-0.935	52.276	-11.333	-11.333	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)