FMO DATABASE

FMODB ID: G46V1

Calculation Name: 3G3R-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3G3R

Chain ID: A

ChEMBL ID:

UniProt ID: P47075

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4359871.975081
FMO2-HF: Nuclear repulsion	4242967.68249
FMO2-HF: Total energy	-116904.292592
FMO2-MP2: Total energy	-117250.481411

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:195:VAL)

Summations of interaction energy for fragment #1(A:195:VAL)

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.
-5.673	-0.14399999999998	8.977	-6.991	-7.514	-0.073

Interaction energy analysis for fragmet #1(A:195:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.916

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	197	GLN	0	0.080	0.046	3.678	2.620	4.768	-0.007	-0.891	-1.250	-0.001
4	A	198	THR	0	-0.082	-0.057	5.320	2.094	2.092	-0.001	-0.002	0.005	0.000
236	A	430	GLN	0	-0.045	-0.047	4.434	-2.741	-2.509	-0.001	-0.051	-0.179	0.000
237	A	431	THR	0	0.068	0.043	2.434	1.533	2.661	0.535	-0.469	-1.194	-0.002
238	A	432	GLN	0	0.021	0.022	1.837	-42.637	-42.028	8.363	-5.196	-3.776	-0.068
239	A	433	LEU	0	0.023	0.021	3.187	0.655	1.963	0.085	-0.347	-1.045	-0.002
240	A	434	GLY	0	0.002	0.001	4.022	3.909	4.015	0.003	-0.035	-0.075	0.000
5	A	199	THR	0	0.041	0.042	9.139	0.965	0.965	0.000	0.000	0.000	0.000
6	A	200	LYS	1	0.808	0.897	11.606	17.460	17.460	0.000	0.000	0.000	0.000
7	A	201	TYR	0	0.048	0.014	12.431	0.077	0.077	0.000	0.000	0.000	0.000
8	A	202	TRP	0	-0.019	0.001	18.476	0.109	0.109	0.000	0.000	0.000	0.000
9	A	203	VAL	0	0.005	-0.001	21.876	-0.271	-0.271	0.000	0.000	0.000	0.000
10	A	204	HIS	0	0.096	0.057	24.264	0.067	0.067	0.000	0.000	0.000	0.000
11	A	205	PRO	0	0.025	-0.016	27.939	-0.202	-0.202	0.000	0.000	0.000	0.000
12	A	206	ASP	-1	-0.876	-0.931	30.415	-9.261	-9.261	0.000	0.000	0.000	0.000
13	A	207	ASN	0	-0.012	-0.002	26.033	0.245	0.245	0.000	0.000	0.000	0.000
14	A	208	ILE	0	-0.061	-0.020	26.192	-0.478	-0.478	0.000	0.000	0.000	0.000
15	A	209	THR	0	-0.031	-0.019	26.638	-0.406	-0.406	0.000	0.000	0.000	0.000
16	A	210	GLU	-1	-0.841	-0.926	26.113	-11.389	-11.389	0.000	0.000	0.000	0.000
17	A	211	LEU	0	0.026	0.014	20.104	-0.492	-0.492	0.000	0.000	0.000	0.000
18	A	212	LYS	1	0.912	0.948	22.670	10.872	10.872	0.000	0.000	0.000	0.000
19	A	213	LEU	0	0.006	0.006	24.204	-0.314	-0.314	0.000	0.000	0.000	0.000
20	A	214	ILE	0	0.002	0.005	19.970	-0.262	-0.262	0.000	0.000	0.000	0.000
21	A	215	ILE	0	-0.018	-0.015	18.386	-0.661	-0.661	0.000	0.000	0.000	0.000
22	A	216	LEU	0	-0.016	-0.007	20.460	-0.467	-0.467	0.000	0.000	0.000	0.000
23	A	217	LYS	1	0.871	0.942	21.128	14.192	14.192	0.000	0.000	0.000	0.000
24	A	218	HIS	0	-0.001	0.013	17.542	0.324	0.324	0.000	0.000	0.000	0.000
25	A	219	LEU	0	-0.050	-0.026	15.299	-0.855	-0.855	0.000	0.000	0.000	0.000
26	A	220	PRO	0	0.027	0.014	19.487	0.687	0.687	0.000	0.000	0.000	0.000
27	A	221	VAL	0	0.028	0.010	21.068	-0.693	-0.693	0.000	0.000	0.000	0.000
28	A	222	LEU	0	-0.090	-0.036	19.020	0.223	0.223	0.000	0.000	0.000	0.000
29	A	223	VAL	0	0.027	0.013	23.392	0.296	0.296	0.000	0.000	0.000	0.000
30	A	224	PHE	0	-0.020	-0.027	23.354	-0.334	-0.334	0.000	0.000	0.000	0.000
31	A	225	ASN	0	0.016	0.035	28.322	0.176	0.176	0.000	0.000	0.000	0.000
32	A	226	THR	0	-0.008	-0.015	31.275	-0.228	-0.228	0.000	0.000	0.000	0.000
33	A	227	ASN	0	-0.027	-0.030	32.547	-0.329	-0.329	0.000	0.000	0.000	0.000
34	A	228	LYS	1	0.893	0.941	28.767	10.577	10.577	0.000	0.000	0.000	0.000
35	A	229	GLU	-1	-0.867	-0.902	31.922	-8.556	-8.556	0.000	0.000	0.000	0.000
36	A	230	PHE	0	-0.041	-0.037	30.798	-0.297	-0.297	0.000	0.000	0.000	0.000
37	A	231	GLU	-1	-0.891	-0.932	33.681	-8.173	-8.173	0.000	0.000	0.000	0.000
38	A	232	ARG	1	0.802	0.876	34.021	8.319	8.319	0.000	0.000	0.000	0.000
39	A	233	GLU	-1	-0.848	-0.933	33.844	-8.790	-8.790	0.000	0.000	0.000	0.000
40	A	234	ASP	-1	-0.838	-0.907	30.449	-10.089	-10.089	0.000	0.000	0.000	0.000
41	A	235	SER	0	-0.044	-0.025	28.092	-0.484	-0.484	0.000	0.000	0.000	0.000
42	A	236	ALA	0	0.004	0.025	27.822	-0.395	-0.395	0.000	0.000	0.000	0.000
43	A	237	ILE	0	-0.079	-0.048	23.711	-0.307	-0.307	0.000	0.000	0.000	0.000
44	A	238	THR	0	0.064	0.035	27.683	0.183	0.183	0.000	0.000	0.000	0.000
45	A	239	SER	0	-0.112	-0.068	26.206	-0.574	-0.574	0.000	0.000	0.000	0.000
46	A	240	ILE	0	0.064	0.056	28.430	0.021	0.021	0.000	0.000	0.000	0.000
47	A	241	TYR	0	-0.023	-0.017	23.761	-0.744	-0.744	0.000	0.000	0.000	0.000
48	A	242	PHE	0	-0.001	-0.013	29.112	0.406	0.406	0.000	0.000	0.000	0.000
49	A	243	ASP	-1	-0.765	-0.890	29.532	-10.491	-10.491	0.000	0.000	0.000	0.000
50	A	244	ASN	0	-0.033	-0.048	31.625	0.240	0.240	0.000	0.000	0.000	0.000
51	A	245	GLU	-1	-0.909	-0.964	34.663	-7.595	-7.595	0.000	0.000	0.000	0.000
52	A	246	ASN	0	-0.015	0.005	34.875	0.284	0.284	0.000	0.000	0.000	0.000
53	A	247	LEU	0	0.001	0.014	31.630	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	248	ASP	-1	-0.806	-0.892	30.419	-9.487	-9.487	0.000	0.000	0.000	0.000
55	A	249	LEU	0	-0.114	-0.059	26.352	-0.419	-0.419	0.000	0.000	0.000	0.000
56	A	250	TYR	0	-0.037	-0.047	25.726	-0.724	-0.724	0.000	0.000	0.000	0.000
57	A	251	TYR	0	0.060	0.035	26.009	-0.547	-0.547	0.000	0.000	0.000	0.000
58	A	252	GLY	0	0.016	0.014	24.980	-0.230	-0.230	0.000	0.000	0.000	0.000
59	A	253	ARG	1	0.745	0.853	17.587	14.297	14.297	0.000	0.000	0.000	0.000
60	A	254	LEU	0	-0.025	0.000	21.313	-0.683	-0.683	0.000	0.000	0.000	0.000
61	A	255	ARG	1	0.822	0.878	22.582	10.734	10.734	0.000	0.000	0.000	0.000
62	A	256	LYS	1	0.777	0.893	14.847	17.164	17.164	0.000	0.000	0.000	0.000
63	A	257	ASP	-1	-0.732	-0.825	19.391	-12.063	-12.063	0.000	0.000	0.000	0.000
64	A	258	GLU	-1	-0.742	-0.878	16.684	-17.162	-17.162	0.000	0.000	0.000	0.000
65	A	259	GLY	0	-0.021	-0.016	18.148	0.592	0.592	0.000	0.000	0.000	0.000
66	A	260	ALA	0	-0.015	0.005	19.794	0.451	0.451	0.000	0.000	0.000	0.000
67	A	261	GLU	-1	-0.841	-0.917	20.349	-12.845	-12.845	0.000	0.000	0.000	0.000
68	A	262	ALA	0	0.009	0.002	22.220	0.384	0.384	0.000	0.000	0.000	0.000
69	A	263	HIS	0	-0.010	-0.015	23.471	-0.457	-0.457	0.000	0.000	0.000	0.000
70	A	264	ARG	1	0.814	0.896	20.915	13.963	13.963	0.000	0.000	0.000	0.000
71	A	265	LEU	0	-0.002	0.016	27.075	-0.238	-0.238	0.000	0.000	0.000	0.000
72	A	266	ARG	1	0.800	0.894	22.223	13.242	13.242	0.000	0.000	0.000	0.000
73	A	267	TRP	0	0.050	0.023	28.278	0.007	0.007	0.000	0.000	0.000	0.000
74	A	268	TYR	0	0.002	-0.005	22.185	-0.535	-0.535	0.000	0.000	0.000	0.000
75	A	269	GLY	0	0.076	0.053	29.118	0.267	0.267	0.000	0.000	0.000	0.000
76	A	270	GLY	0	0.101	0.042	31.959	0.015	0.015	0.000	0.000	0.000	0.000
77	A	271	MET	0	-0.077	-0.018	35.282	-0.227	-0.227	0.000	0.000	0.000	0.000
78	A	272	SER	0	-0.002	0.011	37.804	0.038	0.038	0.000	0.000	0.000	0.000
79	A	273	THR	0	-0.063	-0.035	31.630	0.080	0.080	0.000	0.000	0.000	0.000
80	A	274	ASP	-1	-0.890	-0.945	35.063	-8.557	-8.557	0.000	0.000	0.000	0.000
81	A	275	THR	0	-0.077	-0.040	29.742	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	276	ILE	0	0.016	0.015	30.750	-0.239	-0.239	0.000	0.000	0.000	0.000
83	A	277	PHE	0	-0.031	-0.030	25.498	-0.223	-0.223	0.000	0.000	0.000	0.000
84	A	278	VAL	0	0.044	0.027	27.619	0.048	0.048	0.000	0.000	0.000	0.000
85	A	279	GLU	-1	-0.803	-0.911	22.339	-14.882	-14.882	0.000	0.000	0.000	0.000
86	A	280	ARG	1	0.859	0.924	21.690	13.509	13.509	0.000	0.000	0.000	0.000
87	A	281	LYS	1	0.858	0.919	16.431	16.418	16.418	0.000	0.000	0.000	0.000
88	A	282	THR	0	0.020	0.004	17.624	0.824	0.824	0.000	0.000	0.000	0.000
89	A	283	HIS	0	-0.140	-0.079	13.855	-1.529	-1.529	0.000	0.000	0.000	0.000
90	A	284	ARG	1	0.843	0.906	13.004	16.755	16.755	0.000	0.000	0.000	0.000
91	A	285	GLU	-1	-0.790	-0.878	12.531	-18.332	-18.332	0.000	0.000	0.000	0.000
92	A	286	ASP	-1	-0.852	-0.897	10.096	-24.129	-24.129	0.000	0.000	0.000	0.000
93	A	287	TRP	0	0.000	-0.008	9.371	-0.828	-0.828	0.000	0.000	0.000	0.000
94	A	288	THR	0	-0.139	-0.083	6.133	-1.761	-1.761	0.000	0.000	0.000	0.000
95	A	289	GLY	0	0.026	0.019	6.863	-2.331	-2.331	0.000	0.000	0.000	0.000
96	A	290	GLU	-1	-0.815	-0.889	9.163	-18.235	-18.235	0.000	0.000	0.000	0.000
97	A	291	LYS	1	0.904	0.942	8.351	24.632	24.632	0.000	0.000	0.000	0.000
98	A	292	SER	0	-0.009	-0.004	10.198	2.353	2.353	0.000	0.000	0.000	0.000
99	A	293	VAL	0	-0.011	-0.007	12.454	-1.593	-1.593	0.000	0.000	0.000	0.000
100	A	294	LYS	1	0.830	0.911	14.635	17.583	17.583	0.000	0.000	0.000	0.000
101	A	295	ALA	0	0.038	0.029	17.131	-0.542	-0.542	0.000	0.000	0.000	0.000
102	A	296	ARG	1	0.849	0.914	19.951	14.246	14.246	0.000	0.000	0.000	0.000
103	A	297	PHE	0	0.060	0.042	23.117	-0.247	-0.247	0.000	0.000	0.000	0.000
104	A	298	ALA	0	-0.031	-0.012	26.291	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	299	LEU	0	0.004	0.011	28.887	0.209	0.209	0.000	0.000	0.000	0.000
106	A	300	LYS	1	0.989	0.996	32.508	8.409	8.409	0.000	0.000	0.000	0.000
107	A	301	GLU	-1	-0.749	-0.869	35.645	-8.191	-8.191	0.000	0.000	0.000	0.000
108	A	302	ARG	1	0.987	0.987	37.064	7.621	7.621	0.000	0.000	0.000	0.000
109	A	303	HIS	0	-0.052	-0.023	37.225	0.076	0.076	0.000	0.000	0.000	0.000
110	A	304	VAL	0	-0.007	0.012	33.935	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	305	ASN	0	0.046	0.000	36.395	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	306	ASP	-1	-0.868	-0.929	39.330	-7.394	-7.394	0.000	0.000	0.000	0.000
113	A	307	PHE	0	-0.014	0.007	31.390	0.034	0.034	0.000	0.000	0.000	0.000
114	A	308	LEU	0	0.008	0.002	33.145	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	309	LYS	1	0.837	0.916	36.485	7.512	7.512	0.000	0.000	0.000	0.000
116	A	310	GLY	0	0.016	0.015	38.296	0.160	0.160	0.000	0.000	0.000	0.000
117	A	311	LYS	1	0.905	0.960	39.232	7.135	7.135	0.000	0.000	0.000	0.000
118	A	312	TYR	0	-0.044	-0.018	37.350	0.211	0.211	0.000	0.000	0.000	0.000
119	A	313	THR	0	0.064	-0.001	37.785	-0.275	-0.275	0.000	0.000	0.000	0.000
120	A	314	VAL	0	0.046	0.011	32.338	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	315	ASP	-1	-0.845	-0.916	35.103	-8.616	-8.616	0.000	0.000	0.000	0.000
122	A	316	GLN	0	-0.023	-0.004	37.247	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	317	VAL	0	-0.065	-0.021	32.617	0.038	0.038	0.000	0.000	0.000	0.000
124	A	318	PHE	0	0.013	-0.006	29.035	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	319	ALA	0	0.022	0.025	34.405	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	320	LYS	1	0.933	0.951	36.822	8.016	8.016	0.000	0.000	0.000	0.000
127	A	321	MET	0	0.016	0.020	29.045	-0.137	-0.137	0.000	0.000	0.000	0.000
128	A	322	ARG	1	0.842	0.878	32.493	9.393	9.393	0.000	0.000	0.000	0.000
129	A	323	LYS	1	0.920	0.966	35.207	7.456	7.456	0.000	0.000	0.000	0.000
130	A	324	GLU	-1	-0.962	-0.988	34.271	-9.020	-9.020	0.000	0.000	0.000	0.000
131	A	325	GLY	0	-0.003	0.011	34.317	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	326	LYS	1	0.934	0.964	30.188	9.950	9.950	0.000	0.000	0.000	0.000
133	A	327	LYS	1	0.913	0.966	24.310	12.160	12.160	0.000	0.000	0.000	0.000
134	A	328	PRO	0	0.061	0.036	25.163	0.442	0.442	0.000	0.000	0.000	0.000
135	A	329	MET	0	0.027	0.011	27.828	-0.139	-0.139	0.000	0.000	0.000	0.000
136	A	330	ASN	0	0.104	0.058	23.777	0.265	0.265	0.000	0.000	0.000	0.000
137	A	331	GLU	-1	-0.942	-0.975	22.827	-13.667	-13.667	0.000	0.000	0.000	0.000
138	A	332	ILE	0	-0.048	-0.024	25.218	-0.104	-0.104	0.000	0.000	0.000	0.000
139	A	333	GLU	-1	-0.857	-0.937	28.143	-10.505	-10.505	0.000	0.000	0.000	0.000
140	A	334	ASN	0	-0.055	-0.037	23.212	-0.306	-0.306	0.000	0.000	0.000	0.000
141	A	335	LEU	0	-0.067	-0.031	23.896	-0.215	-0.215	0.000	0.000	0.000	0.000
142	A	336	GLU	-1	-0.741	-0.841	26.413	-9.598	-9.598	0.000	0.000	0.000	0.000
143	A	337	ALA	0	0.038	0.039	26.200	0.251	0.251	0.000	0.000	0.000	0.000
144	A	338	LEU	0	-0.009	0.003	22.886	0.024	0.024	0.000	0.000	0.000	0.000
145	A	339	ALA	0	-0.005	-0.010	25.999	0.136	0.136	0.000	0.000	0.000	0.000
146	A	340	SER	0	0.001	-0.016	29.329	0.431	0.431	0.000	0.000	0.000	0.000
147	A	341	GLU	-1	-0.851	-0.906	24.734	-12.225	-12.225	0.000	0.000	0.000	0.000
148	A	342	ILE	0	-0.028	-0.021	25.212	0.152	0.152	0.000	0.000	0.000	0.000
149	A	343	GLN	0	-0.052	-0.029	29.014	0.241	0.241	0.000	0.000	0.000	0.000
150	A	344	TYR	0	0.016	0.004	31.331	0.380	0.380	0.000	0.000	0.000	0.000
151	A	345	VAL	0	-0.029	-0.021	27.982	0.269	0.269	0.000	0.000	0.000	0.000
152	A	346	MET	0	-0.008	0.005	30.335	0.147	0.147	0.000	0.000	0.000	0.000
153	A	347	LEU	0	0.017	0.012	33.115	0.233	0.233	0.000	0.000	0.000	0.000
154	A	348	LYS	1	0.890	0.956	33.692	8.584	8.584	0.000	0.000	0.000	0.000
155	A	349	LYS	1	0.940	0.963	28.130	10.688	10.688	0.000	0.000	0.000	0.000
156	A	350	LYS	1	0.951	0.987	33.998	7.701	7.701	0.000	0.000	0.000	0.000
157	A	351	LEU	0	-0.029	-0.004	29.896	0.023	0.023	0.000	0.000	0.000	0.000
158	A	352	ARG	1	0.845	0.916	34.138	8.365	8.365	0.000	0.000	0.000	0.000
159	A	353	PRO	0	0.013	0.016	33.896	-0.251	-0.251	0.000	0.000	0.000	0.000
160	A	354	VAL	0	0.012	0.019	32.371	0.250	0.250	0.000	0.000	0.000	0.000
161	A	355	VAL	0	0.041	0.019	29.438	0.112	0.112	0.000	0.000	0.000	0.000
162	A	356	ARG	1	0.773	0.885	30.759	8.523	8.523	0.000	0.000	0.000	0.000
163	A	357	SER	0	-0.049	-0.030	26.567	-0.179	-0.179	0.000	0.000	0.000	0.000
164	A	358	PHE	0	0.030	0.005	28.785	-0.118	-0.118	0.000	0.000	0.000	0.000
165	A	359	TYR	0	0.044	0.008	22.766	-0.469	-0.469	0.000	0.000	0.000	0.000
166	A	360	ASN	0	0.015	0.003	27.992	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	361	ARG	1	0.721	0.816	18.531	15.151	15.151	0.000	0.000	0.000	0.000
168	A	362	THR	0	0.016	0.021	23.561	0.257	0.257	0.000	0.000	0.000	0.000
169	A	363	ALA	0	-0.030	-0.030	19.888	-0.670	-0.670	0.000	0.000	0.000	0.000
170	A	364	PHE	0	0.049	0.021	18.723	0.486	0.486	0.000	0.000	0.000	0.000
171	A	365	GLN	0	0.026	-0.016	15.337	-1.551	-1.551	0.000	0.000	0.000	0.000
172	A	366	LEU	0	0.083	0.055	16.097	1.131	1.131	0.000	0.000	0.000	0.000
173	A	367	PRO	0	-0.033	-0.028	16.027	-1.158	-1.158	0.000	0.000	0.000	0.000
174	A	368	GLY	0	0.010	0.009	15.714	0.479	0.479	0.000	0.000	0.000	0.000
175	A	369	ASP	-1	-0.863	-0.921	11.373	-27.598	-27.598	0.000	0.000	0.000	0.000
176	A	370	ALA	0	-0.046	-0.036	9.557	0.637	0.637	0.000	0.000	0.000	0.000
177	A	371	ARG	1	0.863	0.932	6.936	31.124	31.124	0.000	0.000	0.000	0.000
178	A	372	VAL	0	0.021	0.006	8.234	-2.850	-2.850	0.000	0.000	0.000	0.000
179	A	373	ARG	1	0.903	0.967	10.897	26.926	26.926	0.000	0.000	0.000	0.000
180	A	374	ILE	0	0.036	0.020	13.537	-0.926	-0.926	0.000	0.000	0.000	0.000
181	A	375	SER	0	-0.044	-0.030	15.984	0.243	0.243	0.000	0.000	0.000	0.000
182	A	376	LEU	0	0.011	0.021	18.794	-0.356	-0.356	0.000	0.000	0.000	0.000
183	A	377	ASP	-1	-0.780	-0.842	21.407	-14.088	-14.088	0.000	0.000	0.000	0.000
184	A	378	THR	0	0.039	-0.020	23.828	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	379	GLU	-1	-0.788	-0.869	27.421	-10.413	-10.413	0.000	0.000	0.000	0.000
186	A	380	LEU	0	-0.054	-0.003	24.586	0.044	0.044	0.000	0.000	0.000	0.000
187	A	381	THR	0	-0.004	-0.008	28.427	0.353	0.353	0.000	0.000	0.000	0.000
188	A	382	MET	0	-0.065	-0.027	26.679	-0.254	-0.254	0.000	0.000	0.000	0.000
189	A	383	VAL	0	0.031	0.018	31.238	0.230	0.230	0.000	0.000	0.000	0.000
190	A	384	ARG	1	0.873	0.928	34.148	7.723	7.723	0.000	0.000	0.000	0.000
191	A	385	GLU	-1	-0.712	-0.867	34.270	-8.581	-8.581	0.000	0.000	0.000	0.000
192	A	386	ASP	-1	-0.784	-0.862	36.581	-7.979	-7.979	0.000	0.000	0.000	0.000
193	A	387	ASN	0	0.018	0.012	38.262	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	388	PHE	0	0.031	0.011	35.705	0.105	0.105	0.000	0.000	0.000	0.000
195	A	389	ASP	-1	-0.782	-0.849	41.506	-7.187	-7.187	0.000	0.000	0.000	0.000
196	A	390	GLY	0	0.003	0.005	44.190	0.168	0.168	0.000	0.000	0.000	0.000
197	A	391	VAL	0	-0.026	-0.009	44.208	0.098	0.098	0.000	0.000	0.000	0.000
198	A	392	ASP	-1	-0.820	-0.906	43.539	-7.287	-7.287	0.000	0.000	0.000	0.000
199	A	393	ARG	1	0.718	0.796	39.787	7.624	7.624	0.000	0.000	0.000	0.000
200	A	394	THR	0	-0.066	-0.039	38.272	0.030	0.030	0.000	0.000	0.000	0.000
201	A	395	HIS	0	0.021	0.015	41.616	0.092	0.092	0.000	0.000	0.000	0.000
202	A	396	LYS	1	0.809	0.889	42.534	6.859	6.859	0.000	0.000	0.000	0.000
203	A	397	ASN	0	-0.020	0.010	40.151	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	398	TRP	0	-0.038	-0.052	32.605	-0.274	-0.274	0.000	0.000	0.000	0.000
205	A	399	ARG	1	0.837	0.918	35.615	8.458	8.458	0.000	0.000	0.000	0.000
206	A	400	ARG	1	0.754	0.834	37.526	8.001	8.001	0.000	0.000	0.000	0.000
207	A	401	THR	0	-0.020	-0.016	39.172	-0.183	-0.183	0.000	0.000	0.000	0.000
208	A	402	ASP	-1	-0.783	-0.846	41.974	-7.459	-7.459	0.000	0.000	0.000	0.000
209	A	403	ILE	0	-0.005	0.005	36.592	0.006	0.006	0.000	0.000	0.000	0.000
210	A	404	GLY	0	0.008	-0.024	38.077	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	405	VAL	0	-0.007	-0.014	33.741	-0.244	-0.244	0.000	0.000	0.000	0.000
212	A	406	ASP	-1	-0.791	-0.878	36.033	-8.077	-8.077	0.000	0.000	0.000	0.000
213	A	407	TRP	0	0.035	0.047	33.431	0.234	0.234	0.000	0.000	0.000	0.000
214	A	408	PRO	0	-0.038	-0.041	36.782	0.118	0.118	0.000	0.000	0.000	0.000
215	A	409	PHE	0	0.001	-0.006	34.142	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	410	LYS	1	0.943	0.961	39.692	7.329	7.329	0.000	0.000	0.000	0.000
217	A	411	GLN	0	-0.003	-0.011	42.198	0.112	0.112	0.000	0.000	0.000	0.000
218	A	412	LEU	0	-0.044	-0.009	38.419	0.045	0.045	0.000	0.000	0.000	0.000
219	A	413	ASP	-1	-0.861	-0.928	42.575	-6.855	-6.855	0.000	0.000	0.000	0.000
220	A	414	ASP	-1	-0.932	-0.976	41.248	-7.730	-7.730	0.000	0.000	0.000	0.000
221	A	415	LYS	1	0.905	0.952	39.781	6.869	6.869	0.000	0.000	0.000	0.000
222	A	416	ASP	-1	-0.779	-0.856	38.895	-7.773	-7.773	0.000	0.000	0.000	0.000
223	A	417	ILE	0	-0.062	-0.031	35.397	-0.286	-0.286	0.000	0.000	0.000	0.000
224	A	418	CYS	0	0.029	0.034	31.079	0.032	0.032	0.000	0.000	0.000	0.000
225	A	419	ARG	1	0.871	0.928	32.378	7.841	7.841	0.000	0.000	0.000	0.000
226	A	420	PHE	0	-0.008	-0.013	25.183	0.102	0.102	0.000	0.000	0.000	0.000
227	A	421	PRO	0	0.015	0.006	29.687	0.001	0.001	0.000	0.000	0.000	0.000
228	A	422	TYR	0	-0.013	0.010	26.036	0.129	0.129	0.000	0.000	0.000	0.000
229	A	423	ALA	0	0.006	0.011	24.966	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	424	VAL	0	-0.046	-0.031	19.855	-0.252	-0.252	0.000	0.000	0.000	0.000
231	A	425	LEU	0	0.022	0.025	17.004	-0.135	-0.135	0.000	0.000	0.000	0.000
232	A	426	GLU	-1	-0.868	-0.934	15.143	-17.459	-17.459	0.000	0.000	0.000	0.000
233	A	427	VAL	0	0.058	0.037	11.021	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	428	LYS	1	0.753	0.873	9.727	19.610	19.610	0.000	0.000	0.000	0.000
235	A	429	LEU	0	0.046	0.030	6.366	0.783	0.783	0.000	0.000	0.000	0.000
241	A	435	GLN	0	0.006	-0.007	5.423	2.762	2.762	0.000	0.000	0.000	0.000
242	A	436	GLU	-1	-0.780	-0.896	5.299	-32.537	-32.537	0.000	0.000	0.000	0.000
243	A	437	PRO	0	-0.074	-0.042	5.853	-1.315	-1.315	0.000	0.000	0.000	0.000
244	A	438	PRO	0	0.021	0.015	7.772	1.728	1.728	0.000	0.000	0.000	0.000
245	A	439	GLU	-1	-0.823	-0.914	11.445	-19.887	-19.887	0.000	0.000	0.000	0.000
246	A	440	TRP	0	0.021	0.000	14.367	0.286	0.286	0.000	0.000	0.000	0.000
247	A	441	VAL	0	-0.043	-0.019	10.683	0.317	0.317	0.000	0.000	0.000	0.000
248	A	442	ARG	1	0.841	0.907	9.594	23.517	23.517	0.000	0.000	0.000	0.000
249	A	443	GLU	-1	-0.899	-0.936	13.340	-14.243	-14.243	0.000	0.000	0.000	0.000
250	A	444	LEU	0	-0.016	-0.006	16.366	0.596	0.596	0.000	0.000	0.000	0.000
251	A	445	VAL	0	-0.084	-0.045	12.758	0.534	0.534	0.000	0.000	0.000	0.000
252	A	446	GLY	0	0.004	0.014	16.136	0.186	0.186	0.000	0.000	0.000	0.000
253	A	447	SER	0	-0.028	-0.014	17.933	0.962	0.962	0.000	0.000	0.000	0.000
254	A	448	HIS	0	0.047	0.009	21.143	-0.397	-0.397	0.000	0.000	0.000	0.000
255	A	449	LEU	0	-0.033	-0.013	22.450	0.254	0.254	0.000	0.000	0.000	0.000
256	A	450	VAL	0	-0.071	-0.036	18.262	0.144	0.144	0.000	0.000	0.000	0.000
257	A	451	GLU	-1	-0.842	-0.915	21.229	-11.958	-11.958	0.000	0.000	0.000	0.000
258	A	452	PRO	0	-0.020	-0.024	16.056	-0.322	-0.322	0.000	0.000	0.000	0.000
259	A	453	VAL	0	0.038	0.031	17.751	0.338	0.338	0.000	0.000	0.000	0.000
260	A	454	PRO	0	-0.003	-0.012	14.327	-0.388	-0.388	0.000	0.000	0.000	0.000
261	A	455	LYS	1	0.948	0.964	14.945	14.284	14.284	0.000	0.000	0.000	0.000
262	A	456	PHE	0	0.023	0.048	17.322	0.280	0.280	0.000	0.000	0.000	0.000
263	A	457	SER	0	-0.048	-0.037	18.582	-0.765	-0.765	0.000	0.000	0.000	0.000
264	A	458	LYS	1	0.893	0.944	20.726	14.648	14.648	0.000	0.000	0.000	0.000
265	A	459	PHE	0	-0.020	0.003	23.808	0.347	0.347	0.000	0.000	0.000	0.000
266	A	460	ILE	0	0.038	0.020	21.868	0.306	0.306	0.000	0.000	0.000	0.000
267	A	461	HIS	0	0.091	0.045	25.144	0.004	0.004	0.000	0.000	0.000	0.000
268	A	462	GLY	0	0.007	0.006	26.864	0.378	0.378	0.000	0.000	0.000	0.000
269	A	463	VAL	0	-0.003	-0.006	29.029	0.338	0.338	0.000	0.000	0.000	0.000
270	A	464	ALA	0	0.025	0.010	29.006	0.295	0.295	0.000	0.000	0.000	0.000
271	A	465	THR	0	-0.043	-0.031	30.292	0.224	0.224	0.000	0.000	0.000	0.000
272	A	466	LEU	0	-0.050	-0.031	32.741	0.234	0.234	0.000	0.000	0.000	0.000
273	A	467	LEU	0	-0.053	-0.031	34.085	0.267	0.267	0.000	0.000	0.000	0.000
274	A	468	ASN	0	0.022	0.022	34.743	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	469	ASP	-1	-0.893	-0.945	35.743	-7.639	-7.639	0.000	0.000	0.000	0.000
276	A	470	LYS	1	0.795	0.894	36.606	8.245	8.245	0.000	0.000	0.000	0.000
277	A	471	VAL	0	-0.070	-0.022	32.019	-0.120	-0.120	0.000	0.000	0.000	0.000
278	A	472	ASP	-1	-0.842	-0.916	34.275	-8.264	-8.264	0.000	0.000	0.000	0.000
279	A	473	SER	0	-0.082	-0.060	29.220	-0.198	-0.198	0.000	0.000	0.000	0.000
280	A	474	ILE	0	0.061	0.048	29.061	-0.082	-0.082	0.000	0.000	0.000	0.000
281	A	475	PRO	0	-0.010	0.000	24.345	-0.262	-0.262	0.000	0.000	0.000	0.000
282	A	476	PHE	0	0.038	0.013	23.095	-0.068	-0.068	0.000	0.000	0.000	0.000
283	A	477	TRP	0	-0.042	-0.043	20.900	-0.564	-0.564	0.000	0.000	0.000	0.000
284	A	478	LEU	0	-0.047	-0.024	25.147	0.138	0.138	0.000	0.000	0.000	0.000
285	A	479	PRO	0	-0.033	-0.030	28.838	-0.093	-0.093	0.000	0.000	0.000	0.000
286	A	480	GLN	-1	-0.877	-0.926	29.581	-9.652	-9.652	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:195:VAL)