FMO DATABASE

FMODB ID: YVVV2

Calculation Name: 4GKP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GKP

Chain ID: A

ChEMBL ID:

UniProt ID: Q6FSG8

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3369327.987632
FMO2-HF: Nuclear repulsion	3271762.568025
FMO2-HF: Total energy	-97565.419607
FMO2-MP2: Total energy	-97855.493021

3D Structure

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:325:ARG)

Summations of interaction energy for fragment #1(A:325: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.
-105.947	-99.86	32.657	-15.733	-23.008	-0.165

Interaction energy analysis for fragmet #1(A:325:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.880

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	327	PHE	0	0.054	0.011	2.539	-2.052	1.031	1.005	-1.452	-2.635	-0.011
4	A	328	ALA	0	0.033	0.029	6.328	0.977	0.977	0.000	0.000	0.000	0.000
5	A	329	ASN	0	0.045	0.031	10.100	0.542	0.542	0.000	0.000	0.000	0.000
6	A	330	ILE	0	0.002	0.010	12.362	0.616	0.616	0.000	0.000	0.000	0.000
7	A	331	ILE	0	0.012	-0.008	15.375	0.204	0.204	0.000	0.000	0.000	0.000
8	A	332	GLU	-1	-0.786	-0.897	18.639	-12.534	-12.534	0.000	0.000	0.000	0.000
9	A	333	ASP	-1	-0.886	-0.952	20.452	-11.398	-11.398	0.000	0.000	0.000	0.000
10	A	334	GLU	-1	-0.836	-0.904	22.186	-11.593	-11.593	0.000	0.000	0.000	0.000
11	A	335	ILE	0	-0.078	-0.008	18.653	0.043	0.043	0.000	0.000	0.000	0.000
12	A	336	SER	0	0.002	-0.006	22.044	0.450	0.450	0.000	0.000	0.000	0.000
13	A	337	GLU	-1	-0.877	-0.949	23.079	-9.932	-9.932	0.000	0.000	0.000	0.000
14	A	338	LYS	1	0.863	0.929	24.432	10.297	10.297	0.000	0.000	0.000	0.000
15	A	339	LEU	0	-0.033	-0.010	18.123	-0.287	-0.287	0.000	0.000	0.000	0.000
16	A	340	ILE	0	0.015	0.014	19.882	0.153	0.153	0.000	0.000	0.000	0.000
17	A	341	VAL	0	0.025	0.009	15.835	-0.660	-0.660	0.000	0.000	0.000	0.000
18	A	342	ASN	0	0.002	-0.002	16.091	0.645	0.645	0.000	0.000	0.000	0.000
19	A	343	TYR	0	0.049	-0.024	14.390	-1.010	-1.010	0.000	0.000	0.000	0.000
20	A	344	SER	0	-0.059	-0.014	14.127	-0.611	-0.611	0.000	0.000	0.000	0.000
21	A	345	ASP	-1	-0.861	-0.924	14.495	-16.739	-16.739	0.000	0.000	0.000	0.000
22	A	346	GLU	-1	-0.832	-0.909	9.540	-22.058	-22.058	0.000	0.000	0.000	0.000
23	A	347	SER	0	-0.099	-0.056	10.499	-0.720	-0.720	0.000	0.000	0.000	0.000
24	A	348	ILE	0	0.054	0.014	12.695	0.535	0.535	0.000	0.000	0.000	0.000
25	A	349	GLU	-1	-0.925	-0.957	15.147	-12.652	-12.652	0.000	0.000	0.000	0.000
26	A	350	ASP	-1	-0.758	-0.885	18.194	-12.642	-12.642	0.000	0.000	0.000	0.000
27	A	351	MET	0	0.034	0.001	19.971	0.350	0.350	0.000	0.000	0.000	0.000
28	A	352	LYS	1	0.794	0.926	23.243	11.655	11.655	0.000	0.000	0.000	0.000
29	A	353	ASN	0	-0.114	-0.082	21.195	0.635	0.635	0.000	0.000	0.000	0.000
30	A	354	HIS	0	-0.009	0.023	22.833	-0.138	-0.138	0.000	0.000	0.000	0.000
31	A	355	LYS	1	0.880	0.955	14.237	16.273	16.273	0.000	0.000	0.000	0.000
32	A	356	THR	0	0.054	0.020	14.993	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	357	TYR	0	-0.051	-0.037	12.028	-0.525	-0.525	0.000	0.000	0.000	0.000
34	A	358	LYS	1	0.893	0.939	9.760	17.179	17.179	0.000	0.000	0.000	0.000
35	A	359	PHE	0	-0.004	-0.006	6.425	-0.734	-0.734	0.000	0.000	0.000	0.000
36	A	360	THR	0	-0.043	-0.016	2.468	-4.630	-2.953	1.927	-1.687	-1.916	-0.018
37	A	361	LYS	1	0.892	0.936	4.885	23.961	24.023	-0.001	-0.014	-0.046	0.000
38	A	362	LEU	0	-0.053	0.005	7.630	-0.840	-0.840	0.000	0.000	0.000	0.000
39	A	363	ILE	0	-0.020	-0.008	8.269	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	364	GLN	0	-0.044	-0.018	12.134	0.267	0.267	0.000	0.000	0.000	0.000
41	A	365	ASN	0	-0.055	-0.063	14.844	0.921	0.921	0.000	0.000	0.000	0.000
42	A	366	PHE	0	-0.022	-0.015	17.423	0.334	0.334	0.000	0.000	0.000	0.000
43	A	367	SER	0	-0.032	-0.017	21.057	-0.154	-0.154	0.000	0.000	0.000	0.000
44	A	368	HIS	0	-0.008	-0.003	23.219	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	369	GLN	0	-0.025	-0.007	22.251	-0.260	-0.260	0.000	0.000	0.000	0.000
46	A	370	ASN	0	0.027	0.004	18.757	-1.088	-1.088	0.000	0.000	0.000	0.000
47	A	371	LYS	1	0.883	0.956	15.707	14.185	14.185	0.000	0.000	0.000	0.000
48	A	372	ASP	-1	-0.866	-0.944	15.140	-18.051	-18.051	0.000	0.000	0.000	0.000
49	A	373	LEU	0	0.041	0.007	10.133	-0.224	-0.224	0.000	0.000	0.000	0.000
50	A	374	PHE	0	-0.038	-0.018	10.458	-1.963	-1.963	0.000	0.000	0.000	0.000
51	A	375	LYS	1	0.893	0.956	12.241	16.426	16.426	0.000	0.000	0.000	0.000
52	A	376	GLU	-1	-0.840	-0.899	9.932	-21.863	-21.863	0.000	0.000	0.000	0.000
53	A	377	ASP	-1	-0.844	-0.939	5.924	-30.799	-30.799	0.000	0.000	0.000	0.000
54	A	378	LEU	0	-0.055	-0.027	5.105	-3.793	-3.793	0.000	0.000	0.000	0.000
55	A	379	HIS	0	0.010	0.025	7.196	-0.290	-0.290	0.000	0.000	0.000	0.000
56	A	380	VAL	0	0.045	0.020	7.448	0.227	0.227	0.000	0.000	0.000	0.000
57	A	381	TYR	0	-0.056	-0.045	2.631	-9.976	-7.749	2.160	-1.001	-3.386	-0.010
58	A	382	ILE	0	0.001	-0.008	5.050	-0.477	-0.444	-0.001	-0.001	-0.031	0.000
59	A	383	ASP	-1	-0.818	-0.887	7.956	-20.799	-20.799	0.000	0.000	0.000	0.000
60	A	384	PHE	0	-0.033	-0.017	5.897	0.870	0.870	0.000	0.000	0.000	0.000
61	A	385	CYS	0	-0.051	-0.020	5.906	-1.194	-1.194	0.000	0.000	0.000	0.000
62	A	386	LEU	0	0.029	0.027	8.563	2.180	2.180	0.000	0.000	0.000	0.000
63	A	387	LYS	1	0.872	0.938	12.136	21.587	21.587	0.000	0.000	0.000	0.000
64	A	388	ARG	1	0.793	0.893	7.672	31.773	31.773	0.000	0.000	0.000	0.000
65	A	389	ARG	1	0.789	0.874	11.420	17.419	17.419	0.000	0.000	0.000	0.000
66	A	390	GLU	-1	-0.822	-0.903	6.625	-39.058	-39.058	0.000	0.000	0.000	0.000
67	A	391	ASN	0	0.069	0.038	9.876	-0.563	-0.563	0.000	0.000	0.000	0.000
68	A	392	PHE	0	-0.034	-0.048	6.154	-4.340	-4.340	0.000	0.000	0.000	0.000
69	A	393	ASN	0	0.004	-0.003	6.260	2.504	2.504	0.000	0.000	0.000	0.000
70	A	394	LEU	0	0.010	0.009	6.118	-6.264	-6.264	0.000	0.000	0.000	0.000
71	A	395	PHE	0	0.004	0.003	7.063	4.235	4.235	0.000	0.000	0.000	0.000
72	A	396	SER	0	-0.020	0.001	8.539	-0.711	-0.711	0.000	0.000	0.000	0.000
73	A	397	VAL	0	-0.004	-0.007	10.417	1.270	1.270	0.000	0.000	0.000	0.000
74	A	398	GLY	0	0.047	0.011	12.882	-0.296	-0.296	0.000	0.000	0.000	0.000
75	A	399	SER	0	-0.007	-0.001	16.156	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	400	SER	0	0.033	0.020	19.880	-0.261	-0.261	0.000	0.000	0.000	0.000
77	A	401	ASN	0	0.009	0.010	20.989	0.443	0.443	0.000	0.000	0.000	0.000
78	A	402	ILE	0	-0.048	-0.018	19.224	-0.686	-0.686	0.000	0.000	0.000	0.000
79	A	403	PRO	0	0.022	0.033	15.323	0.365	0.365	0.000	0.000	0.000	0.000
80	A	404	ASN	0	0.008	-0.009	18.041	0.032	0.032	0.000	0.000	0.000	0.000
81	A	405	THR	0	0.007	-0.010	12.443	0.210	0.210	0.000	0.000	0.000	0.000
82	A	406	PHE	0	0.077	0.042	15.601	-0.418	-0.418	0.000	0.000	0.000	0.000
83	A	407	GLU	-1	-0.807	-0.921	17.379	-14.069	-14.069	0.000	0.000	0.000	0.000
84	A	408	LYS	1	0.889	0.948	16.448	15.081	15.081	0.000	0.000	0.000	0.000
85	A	409	LEU	0	0.005	0.035	12.613	-0.239	-0.239	0.000	0.000	0.000	0.000
86	A	410	LEU	0	0.007	0.005	15.739	0.061	0.061	0.000	0.000	0.000	0.000
87	A	411	ALA	0	-0.037	-0.016	18.966	0.287	0.287	0.000	0.000	0.000	0.000
88	A	412	PHE	0	-0.016	-0.015	12.075	0.511	0.511	0.000	0.000	0.000	0.000
89	A	413	PHE	0	0.051	0.014	12.703	0.018	0.018	0.000	0.000	0.000	0.000
90	A	414	LYS	1	0.923	0.969	17.371	12.888	12.888	0.000	0.000	0.000	0.000
91	A	415	ASN	0	-0.085	-0.051	19.443	0.890	0.890	0.000	0.000	0.000	0.000
92	A	416	ASN	0	-0.058	-0.022	16.413	0.321	0.321	0.000	0.000	0.000	0.000
93	A	417	TYR	0	-0.034	-0.048	12.749	-0.321	-0.321	0.000	0.000	0.000	0.000
94	A	418	PHE	0	0.034	0.017	18.760	0.268	0.268	0.000	0.000	0.000	0.000
95	A	419	ASP	-1	-0.814	-0.873	21.823	-13.620	-13.620	0.000	0.000	0.000	0.000
96	A	420	LYS	1	0.800	0.886	18.103	15.433	15.433	0.000	0.000	0.000	0.000
97	A	421	PHE	0	-0.023	-0.017	16.248	-0.389	-0.389	0.000	0.000	0.000	0.000
98	A	422	VAL	0	0.054	0.048	21.190	0.394	0.394	0.000	0.000	0.000	0.000
99	A	423	ILE	0	-0.021	-0.022	18.113	-0.571	-0.571	0.000	0.000	0.000	0.000
100	A	424	THR	0	0.003	0.005	20.724	0.393	0.393	0.000	0.000	0.000	0.000
101	A	425	LEU	0	-0.026	-0.020	18.783	-0.984	-0.984	0.000	0.000	0.000	0.000
102	A	426	GLN	0	-0.034	-0.024	20.251	0.193	0.193	0.000	0.000	0.000	0.000
103	A	427	TYR	0	-0.070	-0.065	19.208	-0.560	-0.560	0.000	0.000	0.000	0.000
104	A	428	VAL	0	0.039	0.011	20.802	0.756	0.756	0.000	0.000	0.000	0.000
105	A	429	MET	0	0.017	0.032	21.044	-0.595	-0.595	0.000	0.000	0.000	0.000
106	A	430	LEU	0	0.000	-0.008	19.173	0.423	0.423	0.000	0.000	0.000	0.000
107	A	431	SER	0	0.043	-0.001	22.250	-0.119	-0.119	0.000	0.000	0.000	0.000
108	A	432	ASP	-1	-0.962	-1.012	23.750	-11.102	-11.102	0.000	0.000	0.000	0.000
109	A	433	ASN	0	-0.008	0.000	25.619	0.005	0.005	0.000	0.000	0.000	0.000
110	A	434	ALA	0	-0.036	-0.029	25.534	-0.499	-0.499	0.000	0.000	0.000	0.000
111	A	435	ASP	-1	-0.883	-0.927	27.149	-10.283	-10.283	0.000	0.000	0.000	0.000
112	A	436	SER	0	-0.059	-0.032	24.732	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	437	GLN	0	0.046	0.019	25.750	0.530	0.530	0.000	0.000	0.000	0.000
114	A	438	ASP	-1	-0.767	-0.844	25.776	-11.997	-11.997	0.000	0.000	0.000	0.000
115	A	439	LEU	0	-0.016	-0.005	22.648	0.457	0.457	0.000	0.000	0.000	0.000
116	A	440	LEU	0	-0.010	-0.031	23.665	0.136	0.136	0.000	0.000	0.000	0.000
117	A	441	SER	0	-0.010	0.023	27.681	0.393	0.393	0.000	0.000	0.000	0.000
118	A	442	ASN	0	-0.018	-0.013	31.149	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	453	LYS	1	0.918	0.951	24.795	12.365	12.365	0.000	0.000	0.000	0.000
120	A	454	LEU	0	0.006	-0.006	20.411	-0.421	-0.421	0.000	0.000	0.000	0.000
121	A	455	LYS	1	0.820	0.915	22.948	12.517	12.517	0.000	0.000	0.000	0.000
122	A	456	ILE	0	0.020	0.003	17.977	-0.638	-0.638	0.000	0.000	0.000	0.000
123	A	457	GLU	-1	-0.856	-0.918	19.347	-12.437	-12.437	0.000	0.000	0.000	0.000
124	A	458	GLU	-1	-0.896	-0.952	18.161	-16.160	-16.160	0.000	0.000	0.000	0.000
125	A	459	SER	0	-0.020	-0.014	16.429	-1.043	-1.043	0.000	0.000	0.000	0.000
126	A	460	THR	0	-0.001	0.000	15.725	-0.862	-0.862	0.000	0.000	0.000	0.000
127	A	461	ILE	0	0.028	0.027	14.858	0.632	0.632	0.000	0.000	0.000	0.000
128	A	462	SER	0	0.035	0.032	18.157	0.132	0.132	0.000	0.000	0.000	0.000
129	A	463	LEU	0	0.052	0.016	19.005	0.222	0.222	0.000	0.000	0.000	0.000
130	A	464	GLY	0	-0.081	-0.049	22.952	0.177	0.177	0.000	0.000	0.000	0.000
131	A	465	SER	0	0.013	0.022	24.486	0.274	0.274	0.000	0.000	0.000	0.000
132	A	466	THR	0	-0.032	-0.068	26.392	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	467	LEU	0	-0.034	-0.008	23.853	-0.497	-0.497	0.000	0.000	0.000	0.000
134	A	468	ILE	0	-0.024	0.006	24.626	0.419	0.419	0.000	0.000	0.000	0.000
135	A	469	THR	0	0.016	-0.019	24.384	-0.696	-0.696	0.000	0.000	0.000	0.000
136	A	470	LEU	0	0.004	-0.013	18.987	0.197	0.197	0.000	0.000	0.000	0.000
137	A	471	ASP	-1	-0.940	-0.958	23.663	-11.354	-11.354	0.000	0.000	0.000	0.000
138	A	472	GLU	-1	-0.841	-0.911	26.632	-10.438	-10.438	0.000	0.000	0.000	0.000
139	A	473	ILE	0	-0.091	-0.031	23.281	0.291	0.291	0.000	0.000	0.000	0.000
140	A	474	THR	0	0.004	-0.002	27.476	0.105	0.105	0.000	0.000	0.000	0.000
141	A	475	ASP	-1	-0.846	-0.933	30.301	-9.075	-9.075	0.000	0.000	0.000	0.000
142	A	476	LYS	1	0.800	0.893	31.950	8.656	8.656	0.000	0.000	0.000	0.000
143	A	477	LEU	0	0.052	0.028	28.260	0.066	0.066	0.000	0.000	0.000	0.000
144	A	478	GLN	0	-0.021	-0.005	26.386	-0.727	-0.727	0.000	0.000	0.000	0.000
145	A	479	ILE	0	-0.002	-0.011	23.786	0.248	0.248	0.000	0.000	0.000	0.000
146	A	480	LYS	1	0.930	0.967	25.814	10.300	10.300	0.000	0.000	0.000	0.000
147	A	481	LYS	1	0.861	0.952	27.320	10.608	10.608	0.000	0.000	0.000	0.000
148	A	482	LYS	1	0.842	0.924	22.066	12.851	12.851	0.000	0.000	0.000	0.000
149	A	483	TYR	0	0.047	0.027	18.851	0.314	0.314	0.000	0.000	0.000	0.000
150	A	484	SER	0	-0.035	-0.016	21.544	0.218	0.218	0.000	0.000	0.000	0.000
151	A	485	GLN	0	0.007	-0.001	22.837	0.418	0.418	0.000	0.000	0.000	0.000
152	A	486	LEU	0	0.011	0.025	24.844	-0.303	-0.303	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.029	-0.029	25.984	0.065	0.065	0.000	0.000	0.000	0.000
154	A	488	HIS	0	0.033	0.029	22.120	0.600	0.600	0.000	0.000	0.000	0.000
155	A	489	GLN	0	0.040	0.027	24.870	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	490	ASN	0	-0.076	-0.066	22.997	-0.126	-0.126	0.000	0.000	0.000	0.000
157	A	491	GLY	0	0.047	0.018	22.119	0.260	0.260	0.000	0.000	0.000	0.000
158	A	492	ILE	0	-0.077	-0.024	16.419	-0.419	-0.419	0.000	0.000	0.000	0.000
159	A	493	GLY	0	0.043	0.031	17.788	0.788	0.788	0.000	0.000	0.000	0.000
160	A	494	LEU	0	-0.007	-0.007	15.197	-1.452	-1.452	0.000	0.000	0.000	0.000
161	A	495	SER	0	0.018	0.016	16.044	1.351	1.351	0.000	0.000	0.000	0.000
162	A	496	LYS	1	0.848	0.914	15.366	15.254	15.254	0.000	0.000	0.000	0.000
163	A	497	PHE	0	0.023	-0.003	14.950	1.037	1.037	0.000	0.000	0.000	0.000
164	A	498	GLN	0	-0.002	0.010	15.958	-0.526	-0.526	0.000	0.000	0.000	0.000
165	A	499	PHE	0	0.006	-0.001	14.514	0.682	0.682	0.000	0.000	0.000	0.000
166	A	500	PHE	0	0.025	0.009	18.217	-0.406	-0.406	0.000	0.000	0.000	0.000
167	A	501	CYS	0	-0.035	-0.005	19.066	0.368	0.368	0.000	0.000	0.000	0.000
168	A	502	LEU	0	0.043	0.003	21.063	0.479	0.479	0.000	0.000	0.000	0.000
169	A	503	GLN	0	-0.060	-0.044	22.081	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	504	ASP	-1	-0.808	-0.862	20.892	-14.959	-14.959	0.000	0.000	0.000	0.000
171	A	505	ILE	0	-0.028	-0.016	24.348	0.246	0.246	0.000	0.000	0.000	0.000
172	A	506	GLU	-1	-0.930	-0.971	25.918	-10.716	-10.716	0.000	0.000	0.000	0.000
173	A	507	PRO	0	-0.050	0.000	22.334	-0.504	-0.504	0.000	0.000	0.000	0.000
174	A	508	ILE	0	0.000	-0.013	18.263	0.240	0.240	0.000	0.000	0.000	0.000
175	A	509	PRO	0	-0.057	-0.015	18.534	-0.554	-0.554	0.000	0.000	0.000	0.000
176	A	510	ILE	0	-0.003	0.007	12.648	-0.704	-0.704	0.000	0.000	0.000	0.000
177	A	511	ASP	-1	-0.852	-0.934	13.453	-18.610	-18.610	0.000	0.000	0.000	0.000
178	A	512	PHE	0	-0.017	-0.014	8.567	-2.196	-2.196	0.000	0.000	0.000	0.000
179	A	513	TYR	0	-0.001	-0.014	10.713	2.724	2.724	0.000	0.000	0.000	0.000
180	A	514	PHE	0	-0.009	-0.005	10.590	-2.555	-2.555	0.000	0.000	0.000	0.000
181	A	515	ILE	0	0.005	-0.007	11.026	1.814	1.814	0.000	0.000	0.000	0.000
182	A	516	GLU	-1	-0.832	-0.886	12.391	-17.445	-17.445	0.000	0.000	0.000	0.000
183	A	517	ILE	0	0.002	-0.012	12.507	0.894	0.894	0.000	0.000	0.000	0.000
184	A	518	TYR	0	0.018	-0.024	14.695	-0.202	-0.202	0.000	0.000	0.000	0.000
185	A	519	GLN	0	0.064	0.041	18.517	0.628	0.628	0.000	0.000	0.000	0.000
186	A	520	PRO	0	0.049	0.024	19.470	-0.493	-0.493	0.000	0.000	0.000	0.000
187	A	521	SER	0	-0.032	-0.015	20.137	-0.175	-0.175	0.000	0.000	0.000	0.000
188	A	522	ILE	0	0.006	-0.008	16.802	0.019	0.019	0.000	0.000	0.000	0.000
189	A	523	TYR	0	0.009	0.006	15.664	-0.559	-0.559	0.000	0.000	0.000	0.000
190	A	524	PRO	0	0.006	-0.004	15.884	-0.765	-0.765	0.000	0.000	0.000	0.000
191	A	525	ILE	0	-0.002	0.004	17.714	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	526	LEU	0	0.019	0.025	10.863	-0.455	-0.455	0.000	0.000	0.000	0.000
193	A	527	LYS	1	0.842	0.918	13.430	16.980	16.980	0.000	0.000	0.000	0.000
194	A	528	ARG	1	0.789	0.883	14.404	13.620	13.620	0.000	0.000	0.000	0.000
195	A	529	SER	0	-0.028	-0.005	12.027	-0.341	-0.341	0.000	0.000	0.000	0.000
196	A	538	SER	0	0.033	0.001	21.691	0.055	0.055	0.000	0.000	0.000	0.000
197	A	539	PRO	0	-0.004	0.036	22.119	-0.556	-0.556	0.000	0.000	0.000	0.000
198	A	540	LEU	0	0.028	0.000	18.619	-0.658	-0.658	0.000	0.000	0.000	0.000
199	A	541	GLU	-1	-0.792	-0.879	17.573	-15.443	-15.443	0.000	0.000	0.000	0.000
200	A	542	ILE	0	-0.010	-0.003	17.305	-0.883	-0.883	0.000	0.000	0.000	0.000
201	A	543	VAL	0	0.002	0.003	15.906	-0.823	-0.823	0.000	0.000	0.000	0.000
202	A	544	LEU	0	0.012	-0.005	13.198	-1.406	-1.406	0.000	0.000	0.000	0.000
203	A	545	LYS	1	0.930	0.982	12.388	18.135	18.135	0.000	0.000	0.000	0.000
204	A	546	LYS	1	0.801	0.881	12.774	18.262	18.262	0.000	0.000	0.000	0.000
205	A	547	ILE	0	0.003	0.005	9.392	-1.073	-1.073	0.000	0.000	0.000	0.000
206	A	548	PHE	0	-0.027	-0.013	7.972	-2.586	-2.586	0.000	0.000	0.000	0.000
207	A	549	HIS	0	-0.093	-0.039	7.955	-2.021	-2.021	0.000	0.000	0.000	0.000
208	A	550	ASP	-1	-0.806	-0.889	9.854	-22.335	-22.335	0.000	0.000	0.000	0.000
209	A	551	THR	0	-0.058	-0.006	7.752	0.186	0.186	0.000	0.000	0.000	0.000
210	A	552	LYS	1	0.870	0.927	2.502	50.787	50.206	4.044	-0.707	-2.756	0.004
211	A	553	SER	0	0.035	0.021	2.629	7.530	8.722	0.230	-0.506	-0.916	-0.002
212	A	554	ALA	0	-0.013	0.007	1.773	-40.844	-41.774	13.399	-6.234	-6.235	-0.068
213	A	555	PHE	0	0.014	0.019	3.105	8.367	8.707	0.048	0.504	-0.892	-0.001
214	A	556	VAL	0	0.002	0.019	5.557	-1.213	-1.213	0.000	0.000	0.000	0.000
215	A	557	PHE	0	0.004	-0.010	6.519	1.249	1.249	0.000	0.000	0.000	0.000
216	A	558	GLN	0	-0.008	-0.004	10.980	-0.639	-0.639	0.000	0.000	0.000	0.000
217	A	559	ILE	0	-0.037	-0.026	12.473	0.369	0.369	0.000	0.000	0.000	0.000
218	A	560	ASP	-1	-0.802	-0.926	15.954	-13.685	-13.685	0.000	0.000	0.000	0.000
219	A	561	HIS	0	-0.032	-0.017	19.677	0.226	0.226	0.000	0.000	0.000	0.000
220	A	562	SER	0	-0.063	-0.016	20.695	0.533	0.533	0.000	0.000	0.000	0.000
221	A	563	ALA	0	0.016	0.000	22.431	-0.074	-0.074	0.000	0.000	0.000	0.000
222	A	564	GLU	-1	-0.857	-0.938	19.497	-12.497	-12.497	0.000	0.000	0.000	0.000
223	A	565	VAL	0	0.034	0.038	17.283	-0.778	-0.778	0.000	0.000	0.000	0.000
224	A	566	TYR	0	0.047	0.001	17.038	-0.527	-0.527	0.000	0.000	0.000	0.000
225	A	567	ASP	-1	-0.875	-0.918	17.455	-13.683	-13.683	0.000	0.000	0.000	0.000
226	A	568	ILE	0	-0.001	0.011	13.130	-0.974	-0.974	0.000	0.000	0.000	0.000
227	A	569	LEU	0	0.027	0.013	12.860	-1.371	-1.371	0.000	0.000	0.000	0.000
228	A	570	LYS	1	0.849	0.934	12.794	13.281	13.281	0.000	0.000	0.000	0.000
229	A	571	LEU	0	-0.049	-0.038	11.437	-0.597	-0.597	0.000	0.000	0.000	0.000
230	A	572	SER	0	-0.024	-0.033	8.607	-1.258	-1.258	0.000	0.000	0.000	0.000
231	A	573	SER	0	0.020	-0.001	8.351	-1.256	-1.256	0.000	0.000	0.000	0.000
232	A	574	HIS	0	-0.023	0.001	10.372	-0.679	-0.679	0.000	0.000	0.000	0.000
233	A	575	LEU	0	0.027	0.010	6.433	-0.401	-0.401	0.000	0.000	0.000	0.000
234	A	576	SER	0	-0.051	-0.020	5.391	-3.436	-3.436	0.000	0.000	0.000	0.000
235	A	577	PHE	0	0.009	0.016	6.444	-0.606	-0.606	0.000	0.000	0.000	0.000
236	A	578	ILE	0	-0.014	0.012	5.351	0.905	0.905	0.000	0.000	0.000	0.000
237	A	579	ARG	1	0.837	0.912	5.504	23.163	23.163	0.000	0.000	0.000	0.000
238	A	580	ASN	0	0.016	0.005	1.894	-27.939	-29.134	9.847	-4.580	-4.072	-0.059
239	A	581	PRO	0	0.070	0.053	4.665	4.310	4.489	-0.001	-0.055	-0.123	0.000
240	A	582	LYS	1	0.947	0.976	7.688	28.692	28.692	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:325:ARG)