FMO DATABASE

FMODB ID: GRRR1

Calculation Name: 4AMP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: malonate ion | glycerol | chloride ion

Ligand 3-letter code: MLI | GOL | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AMP

Chain ID: A

ChEMBL ID:

UniProt ID: Q84HI8

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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5134547.988119
FMO2-HF: Nuclear repulsion	5004001.240308
FMO2-HF: Total energy	-130546.747811
FMO2-MP2: Total energy	-130933.028462

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:476:PRO)

Summations of interaction energy for fragment #1(A:476:PRO)

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.
-80.016	-70.529	7.478	-6.276	-10.688	-0.055

Interaction energy analysis for fragmet #1(A:476:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.926

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	478	HIS	0	-0.046	-0.027	3.109	9.177	10.917	0.030	-0.756	-1.014	-0.001
4	A	479	GLU	-1	-0.750	-0.841	2.477	-89.029	-84.952	1.700	-2.707	-3.068	-0.031
5	A	480	LEU	0	-0.007	0.011	4.355	5.731	5.825	-0.001	-0.011	-0.082	0.000
32	A	507	ARG	1	0.816	0.889	2.373	59.185	60.080	1.064	-0.600	-1.359	-0.006
36	A	511	THR	0	-0.068	-0.061	4.361	-1.040	-0.945	-0.001	-0.007	-0.087	0.000
346	A	850	ALA	0	0.016	-0.009	2.362	-0.077	-0.471	2.717	-0.923	-1.400	-0.002
347	A	851	ALA	0	-0.019	-0.004	4.315	1.662	1.739	-0.001	-0.025	-0.051	0.000
368	A	872	PHE	0	-0.024	-0.003	3.126	-3.094	-2.329	0.059	-0.210	-0.614	-0.001
369	A	873	PHE	0	0.013	-0.007	4.831	-7.764	-7.568	-0.001	-0.005	-0.190	0.000
372	A	876	ARG	0	-0.127	-0.074	2.656	10.447	12.389	1.912	-1.032	-2.823	-0.014
6	A	481	VAL	0	0.026	0.001	6.781	0.775	0.775	0.000	0.000	0.000	0.000
7	A	482	VAL	0	0.024	0.017	9.921	1.386	1.386	0.000	0.000	0.000	0.000
8	A	483	CYS	0	-0.043	-0.024	12.780	0.217	0.217	0.000	0.000	0.000	0.000
9	A	484	GLY	0	0.070	0.016	16.199	0.188	0.188	0.000	0.000	0.000	0.000
10	A	485	ALA	0	-0.035	-0.014	19.853	0.081	0.081	0.000	0.000	0.000	0.000
11	A	486	PRO	0	0.041	0.009	23.542	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	487	ASP	-1	-0.799	-0.890	26.963	-10.026	-10.026	0.000	0.000	0.000	0.000
13	A	488	ALA	0	0.070	0.018	26.420	-0.399	-0.399	0.000	0.000	0.000	0.000
14	A	489	ALA	0	-0.016	0.023	27.121	-0.216	-0.216	0.000	0.000	0.000	0.000
15	A	490	ALA	0	0.002	-0.009	26.728	-0.229	-0.229	0.000	0.000	0.000	0.000
16	A	491	LEU	0	-0.019	-0.004	20.158	-0.366	-0.366	0.000	0.000	0.000	0.000
17	A	492	THR	0	0.034	-0.001	22.997	-0.497	-0.497	0.000	0.000	0.000	0.000
18	A	493	GLY	0	0.007	0.007	24.615	-0.209	-0.209	0.000	0.000	0.000	0.000
19	A	494	LEU	0	-0.072	-0.033	19.319	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	495	LEU	0	0.046	0.011	18.340	-0.533	-0.533	0.000	0.000	0.000	0.000
21	A	496	THR	0	-0.014	-0.009	20.429	-0.332	-0.332	0.000	0.000	0.000	0.000
22	A	497	ARG	1	0.911	0.957	22.119	12.413	12.413	0.000	0.000	0.000	0.000
23	A	498	VAL	0	0.012	0.004	15.555	-0.257	-0.257	0.000	0.000	0.000	0.000
24	A	499	ARG	1	0.824	0.866	17.564	13.258	13.258	0.000	0.000	0.000	0.000
25	A	500	ALA	0	-0.045	-0.031	19.379	-0.198	-0.198	0.000	0.000	0.000	0.000
26	A	501	ALA	0	-0.023	-0.006	17.604	0.042	0.042	0.000	0.000	0.000	0.000
27	A	502	ALA	0	0.033	0.019	14.815	-0.713	-0.713	0.000	0.000	0.000	0.000
28	A	503	THR	0	-0.045	-0.029	15.351	-0.584	-0.584	0.000	0.000	0.000	0.000
29	A	504	ALA	0	-0.015	-0.014	16.661	0.424	0.424	0.000	0.000	0.000	0.000
30	A	505	LEU	0	-0.012	0.031	12.812	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	506	SER	0	-0.052	-0.061	12.276	-1.505	-1.505	0.000	0.000	0.000	0.000
33	A	508	PRO	0	0.013	-0.008	7.316	-2.969	-2.969	0.000	0.000	0.000	0.000
34	A	509	GLU	-1	-0.748	-0.829	8.809	-20.824	-20.824	0.000	0.000	0.000	0.000
35	A	510	LEU	0	-0.008	0.000	7.497	0.606	0.606	0.000	0.000	0.000	0.000
37	A	512	ASP	-1	-0.893	-0.939	7.028	-25.608	-25.608	0.000	0.000	0.000	0.000
38	A	513	LEU	0	-0.043	-0.018	10.178	1.542	1.542	0.000	0.000	0.000	0.000
39	A	514	ALA	0	-0.043	-0.025	7.399	1.317	1.317	0.000	0.000	0.000	0.000
40	A	515	ALA	0	0.023	0.016	8.504	1.279	1.279	0.000	0.000	0.000	0.000
41	A	516	GLY	0	-0.005	-0.005	9.862	1.850	1.850	0.000	0.000	0.000	0.000
42	A	517	LEU	0	-0.048	-0.028	12.616	1.533	1.533	0.000	0.000	0.000	0.000
43	A	518	ALA	0	0.019	0.002	10.393	1.234	1.234	0.000	0.000	0.000	0.000
44	A	519	ALA	0	-0.016	-0.015	12.469	1.084	1.084	0.000	0.000	0.000	0.000
45	A	520	ALA	0	-0.035	-0.007	14.923	1.173	1.173	0.000	0.000	0.000	0.000
46	A	521	HIS	0	-0.082	-0.039	16.208	0.765	0.765	0.000	0.000	0.000	0.000
47	A	522	ARG	1	0.849	0.912	15.760	16.021	16.021	0.000	0.000	0.000	0.000
48	A	523	GLY	0	-0.016	-0.001	18.207	0.622	0.622	0.000	0.000	0.000	0.000
49	A	524	ASP	-1	-0.920	-0.970	21.389	-11.495	-11.495	0.000	0.000	0.000	0.000
50	A	525	VAL	0	-0.037	-0.013	19.529	-0.122	-0.122	0.000	0.000	0.000	0.000
51	A	526	PRO	0	0.024	0.020	22.645	-0.257	-0.257	0.000	0.000	0.000	0.000
52	A	527	ALA	0	-0.037	-0.006	23.621	0.154	0.154	0.000	0.000	0.000	0.000
53	A	528	ARG	1	0.773	0.874	18.363	14.190	14.190	0.000	0.000	0.000	0.000
54	A	529	PHE	0	0.003	-0.013	13.827	0.467	0.467	0.000	0.000	0.000	0.000
55	A	530	ALA	0	0.004	0.003	12.893	-0.756	-0.756	0.000	0.000	0.000	0.000
56	A	531	ALA	0	0.016	0.012	12.025	0.924	0.924	0.000	0.000	0.000	0.000
57	A	532	ALA	0	-0.012	0.013	7.973	-2.081	-2.081	0.000	0.000	0.000	0.000
58	A	533	VAL	0	-0.023	-0.007	7.804	1.996	1.996	0.000	0.000	0.000	0.000
59	A	534	ARG	1	0.915	0.943	6.937	21.650	21.650	0.000	0.000	0.000	0.000
60	A	535	ASP	-1	-0.851	-0.930	7.272	-28.710	-28.710	0.000	0.000	0.000	0.000
61	A	536	ALA	0	0.057	0.031	9.750	0.371	0.371	0.000	0.000	0.000	0.000
62	A	537	ASP	-1	-0.859	-0.930	12.297	-17.208	-17.208	0.000	0.000	0.000	0.000
63	A	538	GLY	0	-0.029	-0.012	12.884	1.059	1.059	0.000	0.000	0.000	0.000
64	A	539	LEU	0	-0.021	-0.011	11.700	0.545	0.545	0.000	0.000	0.000	0.000
65	A	540	VAL	0	0.016	0.005	13.543	1.221	1.221	0.000	0.000	0.000	0.000
66	A	541	ALA	0	0.017	0.007	16.925	0.944	0.944	0.000	0.000	0.000	0.000
67	A	542	ALA	0	-0.024	-0.013	14.694	0.823	0.823	0.000	0.000	0.000	0.000
68	A	543	LEU	0	-0.001	-0.002	15.894	0.784	0.784	0.000	0.000	0.000	0.000
69	A	544	ASP	-1	-0.766	-0.842	18.399	-13.072	-13.072	0.000	0.000	0.000	0.000
70	A	545	ARG	1	0.788	0.877	18.708	15.518	15.518	0.000	0.000	0.000	0.000
71	A	546	ALA	0	-0.010	0.001	19.363	0.552	0.552	0.000	0.000	0.000	0.000
72	A	547	LEU	0	-0.009	-0.014	21.406	0.606	0.606	0.000	0.000	0.000	0.000
73	A	548	GLY	0	0.013	0.007	23.979	0.537	0.537	0.000	0.000	0.000	0.000
74	A	549	HIS	0	0.002	0.005	24.413	0.388	0.388	0.000	0.000	0.000	0.000
75	A	550	LEU	0	-0.046	-0.026	23.356	0.384	0.384	0.000	0.000	0.000	0.000
76	A	551	ALA	0	-0.029	-0.012	27.055	0.427	0.427	0.000	0.000	0.000	0.000
77	A	552	GLU	-1	-0.937	-0.961	29.057	-10.087	-10.087	0.000	0.000	0.000	0.000
78	A	553	GLY	0	-0.024	-0.012	30.892	0.250	0.250	0.000	0.000	0.000	0.000
79	A	554	GLY	0	0.025	0.019	28.491	0.093	0.093	0.000	0.000	0.000	0.000
80	A	555	ARG	1	0.830	0.900	27.071	10.177	10.177	0.000	0.000	0.000	0.000
81	A	556	ARG	1	0.901	0.936	24.425	10.868	10.868	0.000	0.000	0.000	0.000
82	A	557	LEU	0	-0.002	0.024	20.076	0.270	0.270	0.000	0.000	0.000	0.000
83	A	558	LEU	0	0.017	-0.006	19.758	-0.636	-0.636	0.000	0.000	0.000	0.000
84	A	559	ASP	-1	-0.768	-0.874	18.208	-14.925	-14.925	0.000	0.000	0.000	0.000
85	A	560	ALA	0	0.048	0.017	16.151	-1.085	-1.085	0.000	0.000	0.000	0.000
86	A	561	GLY	0	-0.008	0.007	15.411	-0.909	-0.909	0.000	0.000	0.000	0.000
87	A	562	ARG	1	0.808	0.890	14.866	15.916	15.916	0.000	0.000	0.000	0.000
88	A	563	GLY	0	0.038	0.039	12.012	-0.847	-0.847	0.000	0.000	0.000	0.000
89	A	564	LEU	0	-0.031	0.000	12.685	-1.152	-1.152	0.000	0.000	0.000	0.000
90	A	565	PHE	0	0.006	-0.003	13.325	1.201	1.201	0.000	0.000	0.000	0.000
91	A	566	LEU	0	-0.015	0.001	17.327	-0.504	-0.504	0.000	0.000	0.000	0.000
92	A	567	VAL	0	0.019	0.007	20.154	0.572	0.572	0.000	0.000	0.000	0.000
93	A	568	VAL	0	-0.022	-0.012	22.794	-0.163	-0.163	0.000	0.000	0.000	0.000
94	A	569	GLY	0	-0.017	0.002	25.723	0.331	0.331	0.000	0.000	0.000	0.000
95	A	570	GLY	0	0.006	0.025	24.731	0.141	0.141	0.000	0.000	0.000	0.000
96	A	571	PRO	0	-0.028	-0.021	24.171	0.273	0.273	0.000	0.000	0.000	0.000
97	A	572	LEU	0	-0.041	-0.031	22.737	0.398	0.398	0.000	0.000	0.000	0.000
98	A	573	ARG	1	0.842	0.914	24.736	9.784	9.784	0.000	0.000	0.000	0.000
99	A	574	VAL	0	0.041	0.020	19.756	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	575	GLY	0	0.013	0.015	23.114	0.337	0.337	0.000	0.000	0.000	0.000
101	A	576	LEU	0	-0.029	-0.021	19.506	-0.589	-0.589	0.000	0.000	0.000	0.000
102	A	577	LEU	0	0.012	0.000	20.938	0.690	0.690	0.000	0.000	0.000	0.000
103	A	578	PHE	0	0.055	0.015	19.988	-0.748	-0.748	0.000	0.000	0.000	0.000
104	A	579	PRO	0	0.011	0.008	18.831	0.761	0.761	0.000	0.000	0.000	0.000
105	A	580	GLY	0	0.070	0.036	22.132	0.177	0.177	0.000	0.000	0.000	0.000
106	A	581	GLN	0	0.034	0.016	23.435	-0.280	-0.280	0.000	0.000	0.000	0.000
107	A	582	ALA	0	-0.043	-0.026	24.810	0.267	0.267	0.000	0.000	0.000	0.000
108	A	583	ALA	0	0.001	0.021	19.604	-0.262	-0.262	0.000	0.000	0.000	0.000
109	A	584	PRO	0	-0.053	-0.040	16.704	0.415	0.415	0.000	0.000	0.000	0.000
110	A	585	VAL	0	-0.019	-0.008	18.807	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	586	HIS	0	-0.057	-0.024	13.782	3.049	3.049	0.000	0.000	0.000	0.000
112	A	616	PRO	1	0.840	0.907	28.562	10.116	10.116	0.000	0.000	0.000	0.000
113	A	617	VAL	0	0.069	0.044	24.510	0.207	0.207	0.000	0.000	0.000	0.000
114	A	618	ASP	-1	-0.793	-0.896	27.374	-9.511	-9.511	0.000	0.000	0.000	0.000
115	A	619	THR	0	-0.011	-0.017	27.963	-0.397	-0.397	0.000	0.000	0.000	0.000
116	A	620	ALA	0	0.016	0.007	28.602	-0.231	-0.231	0.000	0.000	0.000	0.000
117	A	621	VAL	0	-0.047	-0.015	24.329	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	622	ALA	0	0.003	-0.020	23.708	-0.436	-0.436	0.000	0.000	0.000	0.000
119	A	623	GLN	0	0.039	0.011	23.555	-0.440	-0.440	0.000	0.000	0.000	0.000
120	A	624	PRO	0	-0.013	-0.015	24.346	-0.304	-0.304	0.000	0.000	0.000	0.000
121	A	625	ALA	0	0.038	0.032	20.464	-0.353	-0.353	0.000	0.000	0.000	0.000
122	A	626	ILE	0	0.016	0.011	19.507	-0.618	-0.618	0.000	0.000	0.000	0.000
123	A	627	ILE	0	-0.015	0.007	19.789	-0.467	-0.467	0.000	0.000	0.000	0.000
124	A	628	ALA	0	0.003	0.004	19.352	-0.205	-0.205	0.000	0.000	0.000	0.000
125	A	629	ASP	-1	-0.756	-0.877	14.845	-19.365	-19.365	0.000	0.000	0.000	0.000
126	A	630	SER	0	-0.055	-0.046	15.912	-0.679	-0.679	0.000	0.000	0.000	0.000
127	A	631	LEU	0	-0.023	-0.011	18.216	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	632	ALA	0	-0.066	-0.026	13.837	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	633	GLY	0	0.017	0.005	14.022	-0.886	-0.886	0.000	0.000	0.000	0.000
130	A	634	ILE	0	-0.022	-0.010	15.042	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	635	ARG	1	0.983	0.992	15.632	16.753	16.753	0.000	0.000	0.000	0.000
132	A	636	TRP	0	-0.049	-0.020	8.491	-0.527	-0.527	0.000	0.000	0.000	0.000
133	A	637	LEU	0	0.015	-0.003	13.974	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	638	ASP	-1	-0.893	-0.946	16.691	-13.800	-13.800	0.000	0.000	0.000	0.000
135	A	639	ARG	1	0.891	0.950	11.152	22.654	22.654	0.000	0.000	0.000	0.000
136	A	640	LEU	0	-0.031	-0.013	12.020	-0.191	-0.191	0.000	0.000	0.000	0.000
137	A	641	GLY	0	-0.014	0.000	16.002	0.457	0.457	0.000	0.000	0.000	0.000
138	A	642	ALA	0	-0.045	-0.021	18.202	0.586	0.586	0.000	0.000	0.000	0.000
139	A	643	ARG	1	0.900	0.942	20.114	12.808	12.808	0.000	0.000	0.000	0.000
140	A	644	PRO	0	-0.008	-0.002	21.096	0.190	0.190	0.000	0.000	0.000	0.000
141	A	645	VAL	0	-0.046	-0.024	23.794	0.395	0.395	0.000	0.000	0.000	0.000
142	A	646	GLY	0	0.002	0.000	26.110	0.498	0.498	0.000	0.000	0.000	0.000
143	A	647	ALA	0	-0.028	-0.004	24.867	-0.554	-0.554	0.000	0.000	0.000	0.000
144	A	648	LEU	0	0.037	0.039	25.495	0.515	0.515	0.000	0.000	0.000	0.000
145	A	649	GLY	0	0.004	-0.006	25.062	-0.593	-0.593	0.000	0.000	0.000	0.000
146	A	650	HIS	0	-0.019	-0.002	25.554	0.384	0.384	0.000	0.000	0.000	0.000
147	A	651	SER	0	-0.012	-0.028	26.819	-0.311	-0.311	0.000	0.000	0.000	0.000
148	A	652	LEU	0	-0.029	-0.007	24.465	0.116	0.116	0.000	0.000	0.000	0.000
149	A	653	GLY	0	0.069	0.040	24.414	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	654	GLU	-1	-0.797	-0.873	25.168	-9.674	-9.674	0.000	0.000	0.000	0.000
151	A	655	LEU	0	0.003	0.002	27.094	0.109	0.109	0.000	0.000	0.000	0.000
152	A	656	ALA	0	0.015	0.008	22.156	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	657	ALA	0	-0.003	0.001	24.293	-0.148	-0.148	0.000	0.000	0.000	0.000
154	A	658	LEU	0	-0.007	-0.013	25.733	0.083	0.083	0.000	0.000	0.000	0.000
155	A	659	SER	0	-0.075	-0.033	24.661	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	660	TRP	0	0.032	-0.001	21.569	0.122	0.122	0.000	0.000	0.000	0.000
157	A	661	ALA	0	-0.035	-0.014	24.385	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	662	GLY	0	0.044	0.030	27.450	0.388	0.388	0.000	0.000	0.000	0.000
159	A	663	ALA	0	-0.008	0.000	29.249	0.264	0.264	0.000	0.000	0.000	0.000
160	A	664	LEU	0	0.023	0.012	29.552	0.303	0.303	0.000	0.000	0.000	0.000
161	A	665	ASP	0	-0.025	-0.035	27.541	-0.523	-0.523	0.000	0.000	0.000	0.000
162	A	666	ALA	0	0.064	0.027	22.973	0.075	0.075	0.000	0.000	0.000	0.000
163	A	667	ASP	-1	-0.887	-0.938	24.961	-11.864	-11.864	0.000	0.000	0.000	0.000
164	A	668	ASP	-1	-0.790	-0.871	26.855	-9.463	-9.463	0.000	0.000	0.000	0.000
165	A	669	THR	0	-0.020	-0.028	25.622	0.228	0.228	0.000	0.000	0.000	0.000
166	A	670	LEU	0	-0.031	-0.014	22.666	0.019	0.019	0.000	0.000	0.000	0.000
167	A	671	ALA	0	-0.027	-0.015	26.054	0.090	0.090	0.000	0.000	0.000	0.000
168	A	672	LEU	0	-0.007	-0.004	29.588	0.228	0.228	0.000	0.000	0.000	0.000
169	A	673	ALA	0	0.013	0.003	26.327	0.178	0.178	0.000	0.000	0.000	0.000
170	A	674	ARG	1	0.934	0.970	24.405	11.619	11.619	0.000	0.000	0.000	0.000
171	A	675	ALA	0	0.037	0.028	29.535	0.167	0.167	0.000	0.000	0.000	0.000
172	A	676	ARG	1	0.837	0.902	30.156	10.083	10.083	0.000	0.000	0.000	0.000
173	A	677	GLY	0	0.030	0.001	30.224	0.109	0.109	0.000	0.000	0.000	0.000
174	A	678	GLU	-1	-0.965	-0.988	31.030	-8.530	-8.530	0.000	0.000	0.000	0.000
175	A	679	ALA	0	-0.021	-0.010	34.103	0.220	0.220	0.000	0.000	0.000	0.000
176	A	680	MET	0	-0.055	-0.015	32.513	0.127	0.127	0.000	0.000	0.000	0.000
177	A	681	SER	0	-0.006	-0.013	33.234	0.173	0.173	0.000	0.000	0.000	0.000
178	A	682	ALA	0	0.015	0.007	35.162	0.146	0.146	0.000	0.000	0.000	0.000
179	A	683	ALA	0	-0.039	-0.004	38.310	0.210	0.210	0.000	0.000	0.000	0.000
180	A	684	THR	0	-0.028	-0.015	39.058	0.243	0.243	0.000	0.000	0.000	0.000
181	A	685	GLU	-1	-0.921	-0.952	41.449	-6.555	-6.555	0.000	0.000	0.000	0.000
182	A	686	ALA	0	0.003	0.002	44.068	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	687	PRO	0	-0.002	-0.014	42.097	-0.179	-0.179	0.000	0.000	0.000	0.000
184	A	688	SER	0	0.035	0.025	40.517	0.056	0.056	0.000	0.000	0.000	0.000
185	A	689	GLY	0	-0.006	0.000	36.933	-0.140	-0.140	0.000	0.000	0.000	0.000
186	A	690	MET	0	-0.014	-0.006	33.544	0.016	0.016	0.000	0.000	0.000	0.000
187	A	691	LEU	0	0.005	0.012	36.123	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	692	SER	0	-0.023	-0.004	32.743	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	693	LEU	0	0.042	0.017	34.774	0.069	0.069	0.000	0.000	0.000	0.000
190	A	694	ARG	1	0.853	0.928	30.703	9.263	9.263	0.000	0.000	0.000	0.000
191	A	695	ALA	0	-0.041	-0.033	36.117	0.187	0.187	0.000	0.000	0.000	0.000
192	A	696	ASP	-1	-0.756	-0.864	37.005	-7.680	-7.680	0.000	0.000	0.000	0.000
193	A	697	LEU	0	-0.027	-0.028	38.978	0.107	0.107	0.000	0.000	0.000	0.000
194	A	698	ALA	0	-0.039	-0.014	40.410	0.130	0.130	0.000	0.000	0.000	0.000
195	A	699	ALA	0	0.080	0.030	42.201	0.124	0.124	0.000	0.000	0.000	0.000
196	A	700	ALA	0	-0.025	-0.012	39.870	0.063	0.063	0.000	0.000	0.000	0.000
197	A	701	ARG	1	0.913	0.944	41.938	7.312	7.312	0.000	0.000	0.000	0.000
198	A	702	GLU	-1	-0.955	-0.968	44.912	-6.315	-6.315	0.000	0.000	0.000	0.000
199	A	703	LEU	0	-0.017	-0.014	42.436	0.087	0.087	0.000	0.000	0.000	0.000
200	A	704	ALA	0	-0.003	0.006	43.948	0.035	0.035	0.000	0.000	0.000	0.000
201	A	705	ALA	0	0.005	0.024	45.977	0.089	0.089	0.000	0.000	0.000	0.000
202	A	706	GLY	0	-0.021	-0.011	49.571	0.072	0.072	0.000	0.000	0.000	0.000
203	A	707	THR	0	-0.049	-0.035	46.997	0.011	0.011	0.000	0.000	0.000	0.000
204	A	708	GLY	0	0.028	0.014	48.353	0.030	0.030	0.000	0.000	0.000	0.000
205	A	709	ALA	0	-0.016	0.007	42.849	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	710	VAL	0	-0.002	-0.007	41.142	0.100	0.100	0.000	0.000	0.000	0.000
207	A	711	VAL	0	-0.027	-0.021	38.254	-0.156	-0.156	0.000	0.000	0.000	0.000
208	A	712	ALA	0	0.021	0.013	36.415	0.073	0.073	0.000	0.000	0.000	0.000
209	A	713	VAL	0	-0.031	-0.025	30.879	-0.210	-0.210	0.000	0.000	0.000	0.000
210	A	714	ASP	-1	-0.803	-0.873	34.308	-8.308	-8.308	0.000	0.000	0.000	0.000
211	A	715	ASN	0	0.004	-0.011	29.745	-0.306	-0.306	0.000	0.000	0.000	0.000
212	A	716	GLY	0	0.064	0.016	31.246	-0.201	-0.201	0.000	0.000	0.000	0.000
213	A	717	GLU	-1	-0.879	-0.948	33.406	-8.175	-8.175	0.000	0.000	0.000	0.000
214	A	718	ARG	1	0.886	0.947	33.222	8.521	8.521	0.000	0.000	0.000	0.000
215	A	719	HIS	0	0.001	0.004	28.875	0.033	0.033	0.000	0.000	0.000	0.000
216	A	720	VAL	0	0.064	0.042	33.286	-0.050	-0.050	0.000	0.000	0.000	0.000
217	A	721	VAL	0	-0.040	-0.016	32.116	0.014	0.014	0.000	0.000	0.000	0.000
218	A	722	VAL	0	0.044	0.024	35.485	0.102	0.102	0.000	0.000	0.000	0.000
219	A	723	ALA	0	-0.001	-0.009	37.382	-0.207	-0.207	0.000	0.000	0.000	0.000
220	A	724	GLY	0	0.032	0.015	39.266	0.195	0.195	0.000	0.000	0.000	0.000
221	A	725	THR	0	0.002	-0.036	41.465	-0.153	-0.153	0.000	0.000	0.000	0.000
222	A	726	ARG	1	0.876	0.934	38.393	7.843	7.843	0.000	0.000	0.000	0.000
223	A	727	PRO	0	0.054	0.016	43.922	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	728	GLU	-1	-0.852	-0.898	45.252	-6.672	-6.672	0.000	0.000	0.000	0.000
225	A	729	LEU	0	-0.045	-0.025	39.515	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	730	ASP	-1	-0.895	-0.953	43.306	-7.072	-7.072	0.000	0.000	0.000	0.000
227	A	731	ARG	1	0.901	0.949	45.454	6.347	6.347	0.000	0.000	0.000	0.000
228	A	732	VAL	0	0.015	0.021	42.146	0.026	0.026	0.000	0.000	0.000	0.000
229	A	733	ALA	0	-0.007	-0.012	42.221	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	734	GLU	-1	-1.035	-1.014	43.634	-6.234	-6.234	0.000	0.000	0.000	0.000
231	A	735	ALA	0	0.047	0.019	46.847	0.048	0.048	0.000	0.000	0.000	0.000
232	A	736	ALA	0	-0.014	-0.009	42.193	0.023	0.023	0.000	0.000	0.000	0.000
233	A	737	ARG	1	0.926	0.966	44.258	6.798	6.798	0.000	0.000	0.000	0.000
234	A	738	HIS	0	-0.030	-0.006	45.605	0.024	0.024	0.000	0.000	0.000	0.000
235	A	739	ALA	0	-0.003	-0.003	45.640	0.085	0.085	0.000	0.000	0.000	0.000
236	A	740	GLY	0	-0.020	0.005	44.785	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	741	ILE	0	-0.059	-0.026	40.026	-0.184	-0.184	0.000	0.000	0.000	0.000
238	A	742	GLU	-1	-0.866	-0.926	35.516	-8.685	-8.685	0.000	0.000	0.000	0.000
239	A	743	ALA	0	0.026	0.003	37.731	-0.100	-0.100	0.000	0.000	0.000	0.000
240	A	744	THR	0	-0.017	-0.007	32.018	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	745	PRO	0	-0.008	-0.015	34.985	-0.099	-0.099	0.000	0.000	0.000	0.000
242	A	746	LEU	0	-0.007	0.002	30.717	-0.282	-0.282	0.000	0.000	0.000	0.000
243	A	747	ALA	0	-0.001	0.003	29.674	0.227	0.227	0.000	0.000	0.000	0.000
244	A	748	VAL	0	-0.079	-0.053	30.689	-0.323	-0.323	0.000	0.000	0.000	0.000
245	A	749	SER	0	-0.023	-0.030	32.942	0.121	0.121	0.000	0.000	0.000	0.000
246	A	750	HIS	0	0.037	0.038	35.006	0.127	0.127	0.000	0.000	0.000	0.000
247	A	751	ALA	0	-0.039	-0.001	35.843	-0.157	-0.157	0.000	0.000	0.000	0.000
248	A	752	PHE	0	0.032	-0.013	31.561	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	753	HIS	0	0.013	0.025	32.623	-0.286	-0.286	0.000	0.000	0.000	0.000
250	A	754	SER	0	0.068	0.035	36.938	0.122	0.122	0.000	0.000	0.000	0.000
251	A	755	PRO	0	0.036	-0.006	40.617	-0.063	-0.063	0.000	0.000	0.000	0.000
252	A	756	LEU	0	-0.010	0.003	41.624	0.069	0.069	0.000	0.000	0.000	0.000
253	A	757	MET	0	-0.011	0.022	36.196	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	758	ALA	0	-0.007	-0.004	40.437	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	759	PRO	0	0.001	0.001	42.677	0.014	0.014	0.000	0.000	0.000	0.000
256	A	760	ALA	0	0.031	0.026	37.911	0.005	0.005	0.000	0.000	0.000	0.000
257	A	761	ALA	0	-0.010	-0.010	39.665	-0.115	-0.115	0.000	0.000	0.000	0.000
258	A	762	GLU	-1	-0.809	-0.887	41.534	-6.783	-6.783	0.000	0.000	0.000	0.000
259	A	763	ALA	0	-0.014	-0.006	39.011	0.018	0.018	0.000	0.000	0.000	0.000
260	A	764	LEU	0	0.029	0.005	34.362	-0.091	-0.091	0.000	0.000	0.000	0.000
261	A	765	ARG	1	0.856	0.888	37.997	6.958	6.958	0.000	0.000	0.000	0.000
262	A	766	ARG	1	0.785	0.881	40.787	6.935	6.935	0.000	0.000	0.000	0.000
263	A	767	ALA	0	-0.045	-0.015	35.338	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	768	ALA	0	0.065	0.020	35.790	-0.079	-0.079	0.000	0.000	0.000	0.000
265	A	769	GLY	0	0.006	0.006	36.758	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	770	ARG	1	0.869	0.936	38.600	7.799	7.799	0.000	0.000	0.000	0.000
267	A	771	LEU	0	0.001	0.023	32.748	-0.057	-0.057	0.000	0.000	0.000	0.000
268	A	772	PRO	0	-0.021	0.001	33.664	0.220	0.220	0.000	0.000	0.000	0.000
269	A	773	TRP	0	-0.042	-0.040	31.999	-0.327	-0.327	0.000	0.000	0.000	0.000
270	A	774	ARG	1	0.923	0.969	32.136	9.382	9.382	0.000	0.000	0.000	0.000
271	A	775	ARG	1	0.949	0.972	35.158	7.848	7.848	0.000	0.000	0.000	0.000
272	A	776	PRO	0	-0.004	-0.006	31.760	-0.132	-0.132	0.000	0.000	0.000	0.000
273	A	777	GLU	-1	-0.952	-0.968	30.915	-9.304	-9.304	0.000	0.000	0.000	0.000
274	A	778	ARG	1	0.864	0.946	22.984	12.158	12.158	0.000	0.000	0.000	0.000
275	A	779	PRO	0	0.007	0.004	29.283	0.106	0.106	0.000	0.000	0.000	0.000
276	A	780	VAL	0	0.034	0.009	28.375	-0.409	-0.409	0.000	0.000	0.000	0.000
277	A	781	ALA	0	0.005	0.010	29.997	0.395	0.395	0.000	0.000	0.000	0.000
278	A	782	SER	0	-0.056	-0.057	30.638	-0.230	-0.230	0.000	0.000	0.000	0.000
279	A	783	THR	0	-0.024	-0.031	29.627	0.149	0.149	0.000	0.000	0.000	0.000
280	A	784	VAL	0	-0.018	-0.002	32.759	0.158	0.158	0.000	0.000	0.000	0.000
281	A	785	THR	0	-0.027	-0.020	35.763	0.194	0.194	0.000	0.000	0.000	0.000
282	A	786	GLY	0	-0.008	-0.002	35.661	0.186	0.186	0.000	0.000	0.000	0.000
283	A	787	ALA	0	-0.016	-0.007	36.552	0.055	0.055	0.000	0.000	0.000	0.000
284	A	788	TRP	0	-0.025	-0.024	30.358	-0.317	-0.317	0.000	0.000	0.000	0.000
285	A	789	TRP	0	-0.034	-0.013	33.494	0.119	0.119	0.000	0.000	0.000	0.000
286	A	790	ALA	0	-0.054	-0.034	35.934	-0.080	-0.080	0.000	0.000	0.000	0.000
287	A	791	ASP	-1	-0.981	-1.001	38.719	-7.149	-7.149	0.000	0.000	0.000	0.000
288	A	792	GLU	-1	-0.836	-0.911	37.571	-7.663	-7.663	0.000	0.000	0.000	0.000
289	A	793	ASP	-1	-0.829	-0.912	39.037	-7.595	-7.595	0.000	0.000	0.000	0.000
290	A	794	PRO	0	0.021	0.000	35.558	-0.046	-0.046	0.000	0.000	0.000	0.000
291	A	795	VAL	0	0.002	0.003	36.794	-0.156	-0.156	0.000	0.000	0.000	0.000
292	A	796	GLU	-1	-0.804	-0.874	39.103	-7.059	-7.059	0.000	0.000	0.000	0.000
293	A	797	VAL	0	-0.061	-0.017	35.336	0.031	0.031	0.000	0.000	0.000	0.000
294	A	798	LEU	0	0.006	-0.015	32.358	-0.081	-0.081	0.000	0.000	0.000	0.000
295	A	799	VAL	0	-0.011	-0.003	35.995	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	800	ARG	1	0.963	0.980	39.145	7.599	7.599	0.000	0.000	0.000	0.000
297	A	801	GLN	0	0.022	0.026	31.070	-0.048	-0.048	0.000	0.000	0.000	0.000
298	A	802	LEU	0	-0.030	-0.011	35.579	-0.159	-0.159	0.000	0.000	0.000	0.000
299	A	803	THR	0	-0.053	-0.029	37.251	-0.057	-0.057	0.000	0.000	0.000	0.000
300	A	804	GLY	0	0.010	0.024	39.094	0.153	0.153	0.000	0.000	0.000	0.000
301	A	805	PRO	0	-0.054	-0.034	36.977	-0.198	-0.198	0.000	0.000	0.000	0.000
302	A	806	VAL	0	-0.018	-0.006	30.387	-0.023	-0.023	0.000	0.000	0.000	0.000
303	A	807	ARG	1	0.875	0.913	33.817	7.834	7.834	0.000	0.000	0.000	0.000
304	A	808	PHE	0	0.010	0.004	25.620	-0.073	-0.073	0.000	0.000	0.000	0.000
305	A	809	ARG	1	0.821	0.888	30.933	8.121	8.121	0.000	0.000	0.000	0.000
306	A	810	GLU	-1	-0.841	-0.899	32.881	-8.021	-8.021	0.000	0.000	0.000	0.000
307	A	811	ALA	0	0.023	0.008	30.898	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	812	LEU	0	0.013	-0.005	26.375	-0.198	-0.198	0.000	0.000	0.000	0.000
309	A	813	GLY	0	-0.032	-0.012	29.802	-0.119	-0.119	0.000	0.000	0.000	0.000
310	A	814	LEU	0	-0.028	-0.002	32.902	0.112	0.112	0.000	0.000	0.000	0.000
311	A	815	LEU	0	-0.024	0.007	25.518	0.012	0.012	0.000	0.000	0.000	0.000
312	A	816	ASP	-1	-0.877	-0.926	28.877	-9.950	-9.950	0.000	0.000	0.000	0.000
313	A	817	ALA	0	-0.002	-0.017	25.295	-0.137	-0.137	0.000	0.000	0.000	0.000
314	A	818	ASP	-1	-0.816	-0.872	25.106	-10.848	-10.848	0.000	0.000	0.000	0.000
315	A	819	LEU	0	-0.034	-0.009	18.260	-0.264	-0.264	0.000	0.000	0.000	0.000
316	A	820	LEU	0	0.003	0.001	21.312	0.216	0.216	0.000	0.000	0.000	0.000
317	A	821	VAL	0	0.033	0.003	15.653	-0.679	-0.679	0.000	0.000	0.000	0.000
318	A	822	GLU	-1	-0.749	-0.852	17.231	-14.607	-14.607	0.000	0.000	0.000	0.000
319	A	823	VAL	0	-0.043	-0.022	15.871	-1.335	-1.335	0.000	0.000	0.000	0.000
320	A	824	GLY	0	0.061	0.007	15.793	0.860	0.860	0.000	0.000	0.000	0.000
321	A	825	PRO	0	-0.037	0.023	14.589	-1.003	-1.003	0.000	0.000	0.000	0.000
322	A	826	GLY	0	0.022	-0.009	14.574	1.162	1.162	0.000	0.000	0.000	0.000
323	A	827	ARG	1	0.931	0.972	15.219	15.579	15.579	0.000	0.000	0.000	0.000
324	A	828	MET	0	0.027	0.028	17.395	0.583	0.583	0.000	0.000	0.000	0.000
325	A	829	LEU	0	-0.024	-0.022	20.994	0.589	0.589	0.000	0.000	0.000	0.000
326	A	830	SER	0	0.003	-0.040	18.093	0.206	0.206	0.000	0.000	0.000	0.000
327	A	831	ALA	0	-0.096	-0.041	20.367	0.287	0.287	0.000	0.000	0.000	0.000
328	A	832	LEU	0	-0.032	-0.017	22.214	0.466	0.466	0.000	0.000	0.000	0.000
329	A	833	ALA	0	0.023	0.018	23.026	0.433	0.433	0.000	0.000	0.000	0.000
330	A	834	GLU	-1	-0.834	-0.913	21.131	-13.193	-13.193	0.000	0.000	0.000	0.000
331	A	835	ALA	0	-0.086	-0.038	24.404	0.409	0.409	0.000	0.000	0.000	0.000
332	A	836	ALA	0	-0.029	-0.010	27.313	0.443	0.443	0.000	0.000	0.000	0.000
333	A	837	GLY	0	-0.018	-0.004	27.999	0.237	0.237	0.000	0.000	0.000	0.000
334	A	838	ARG	1	0.774	0.869	25.474	10.777	10.777	0.000	0.000	0.000	0.000
335	A	839	THR	0	0.027	0.019	20.333	-0.160	-0.160	0.000	0.000	0.000	0.000
336	A	840	ALA	0	-0.046	-0.026	19.974	-0.035	-0.035	0.000	0.000	0.000	0.000
337	A	841	VAL	0	-0.029	-0.008	13.425	-0.453	-0.453	0.000	0.000	0.000	0.000
338	A	842	SER	0	-0.010	-0.015	14.242	0.431	0.431	0.000	0.000	0.000	0.000
339	A	843	LEU	0	-0.013	-0.015	11.124	-1.275	-1.275	0.000	0.000	0.000	0.000
340	A	844	ASP	-1	-0.919	-0.957	10.179	-24.241	-24.241	0.000	0.000	0.000	0.000
341	A	845	ALA	0	0.001	0.004	10.643	-1.676	-1.676	0.000	0.000	0.000	0.000
342	A	846	GLY	0	0.064	0.018	11.061	1.118	1.118	0.000	0.000	0.000	0.000
343	A	847	ALA	0	-0.088	-0.024	9.343	0.399	0.399	0.000	0.000	0.000	0.000
344	A	848	ALA	0	0.002	-0.005	7.728	-1.633	-1.633	0.000	0.000	0.000	0.000
345	A	849	SER	0	-0.084	-0.061	5.582	-4.177	-4.177	0.000	0.000	0.000	0.000
348	A	852	GLY	0	0.063	0.031	6.839	1.551	1.551	0.000	0.000	0.000	0.000
349	A	853	MET	0	0.024	0.022	5.902	1.759	1.759	0.000	0.000	0.000	0.000
350	A	854	ALA	0	-0.016	0.013	5.018	1.261	1.261	0.000	0.000	0.000	0.000
351	A	855	ALA	0	0.038	0.008	6.996	2.737	2.737	0.000	0.000	0.000	0.000
352	A	856	GLY	0	0.028	0.008	10.375	1.867	1.867	0.000	0.000	0.000	0.000
353	A	857	THR	0	-0.011	-0.028	9.590	2.014	2.014	0.000	0.000	0.000	0.000
354	A	858	ALA	0	0.000	-0.006	10.783	1.210	1.210	0.000	0.000	0.000	0.000
355	A	859	ALA	0	-0.016	-0.002	12.339	1.415	1.415	0.000	0.000	0.000	0.000
356	A	860	LEU	0	-0.008	-0.009	14.327	1.162	1.162	0.000	0.000	0.000	0.000
357	A	861	PHE	0	0.014	0.015	14.186	0.777	0.777	0.000	0.000	0.000	0.000
358	A	862	ALA	0	0.003	-0.002	16.027	0.984	0.984	0.000	0.000	0.000	0.000
359	A	863	ALA	0	0.003	-0.003	17.915	0.871	0.871	0.000	0.000	0.000	0.000
360	A	864	GLY	0	0.006	0.006	19.576	0.759	0.759	0.000	0.000	0.000	0.000
361	A	865	ALA	0	-0.021	-0.004	19.460	0.494	0.494	0.000	0.000	0.000	0.000
362	A	866	VAL	0	-0.013	-0.007	14.883	0.059	0.059	0.000	0.000	0.000	0.000
363	A	867	ASP	-1	-0.807	-0.888	18.105	-13.874	-13.874	0.000	0.000	0.000	0.000
364	A	868	ASP	-1	-0.766	-0.864	14.626	-18.701	-18.701	0.000	0.000	0.000	0.000
365	A	869	ALA	0	0.047	0.029	10.419	-0.479	-0.479	0.000	0.000	0.000	0.000
366	A	870	THR	0	-0.032	-0.040	9.809	-2.567	-2.567	0.000	0.000	0.000	0.000
367	A	871	PRO	0	-0.060	-0.030	9.899	-1.849	-1.849	0.000	0.000	0.000	0.000
370	A	874	ALA	0	-0.032	-0.005	6.905	0.838	0.838	0.000	0.000	0.000	0.000
371	A	875	GLY	0	-0.058	-0.027	7.978	-0.820	-0.820	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:476:PRO)