FMO DATABASE

FMODB ID: VQYG1

Calculation Name: 3DSH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DSH

Chain ID: A

ChEMBL ID:

UniProt ID: Q13568

Base Structure: X-ray

Registration Date: 2023-09-23

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2806622.220474
FMO2-HF: Nuclear repulsion	2710489.691474
FMO2-HF: Total energy	-96132.529
FMO2-MP2: Total energy	-96412.940124

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:222:GLU)

Summations of interaction energy for fragment #1(A:222:GLU)

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.
31.727	37.389	12.185	-7.261	-10.588	0.063

Interaction energy analysis for fragmet #1(A:222:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.855 / q_NPA : -0.961

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	224	LEU	0	0.016	0.011	3.571	-8.416	-5.642	-0.012	-1.305	-1.457	0.003
4	A	225	LEU	0	0.023	0.018	2.536	-4.925	-3.680	1.150	-0.793	-1.602	-0.001
5	A	226	PRO	0	0.022	0.002	4.795	-3.179	-3.034	-0.001	-0.018	-0.127	0.000
6	A	227	ASP	-1	-0.875	-0.934	7.908	20.631	20.631	0.000	0.000	0.000	0.000
7	A	228	LEU	0	-0.104	-0.038	6.143	-1.735	-1.735	0.000	0.000	0.000	0.000
8	A	229	LEU	0	0.000	-0.006	7.684	-1.740	-1.740	0.000	0.000	0.000	0.000
9	A	230	ILE	0	-0.042	-0.020	10.225	-1.639	-1.639	0.000	0.000	0.000	0.000
10	A	231	SER	0	0.023	-0.028	12.631	-0.981	-0.981	0.000	0.000	0.000	0.000
11	A	232	PRO	0	0.003	0.005	15.322	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	233	HIS	0	-0.019	0.015	14.533	-0.816	-0.816	0.000	0.000	0.000	0.000
13	A	234	MET	0	-0.042	-0.013	11.815	-0.358	-0.358	0.000	0.000	0.000	0.000
14	A	235	LEU	0	-0.016	-0.009	12.794	0.085	0.085	0.000	0.000	0.000	0.000
15	A	236	PRO	0	0.044	0.027	16.962	-0.437	-0.437	0.000	0.000	0.000	0.000
16	A	237	LEU	0	-0.046	-0.031	15.730	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	238	THR	0	-0.056	-0.039	19.662	0.072	0.072	0.000	0.000	0.000	0.000
18	A	239	ASP	-1	-0.885	-0.932	22.678	11.421	11.421	0.000	0.000	0.000	0.000
19	A	240	LEU	0	-0.066	-0.033	23.025	0.554	0.554	0.000	0.000	0.000	0.000
20	A	241	GLU	-1	-0.849	-0.899	25.131	11.519	11.519	0.000	0.000	0.000	0.000
21	A	242	ILE	0	0.005	0.001	27.088	0.220	0.220	0.000	0.000	0.000	0.000
22	A	243	LYS	1	0.951	0.969	29.937	-10.485	-10.485	0.000	0.000	0.000	0.000
23	A	244	PHE	0	0.045	0.009	31.874	0.038	0.038	0.000	0.000	0.000	0.000
24	A	245	GLN	0	-0.039	-0.025	35.254	0.189	0.189	0.000	0.000	0.000	0.000
25	A	246	TYR	0	0.004	-0.024	36.975	0.009	0.009	0.000	0.000	0.000	0.000
26	A	247	ARG	1	0.894	0.944	40.602	-7.270	-7.270	0.000	0.000	0.000	0.000
27	A	248	GLY	0	0.006	0.004	41.257	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	249	ARG	1	0.934	0.980	41.391	-7.235	-7.235	0.000	0.000	0.000	0.000
29	A	250	PRO	0	0.010	-0.001	39.114	0.195	0.195	0.000	0.000	0.000	0.000
30	A	251	PRO	0	-0.005	0.011	34.462	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	252	ARG	1	0.951	0.970	36.277	-7.896	-7.896	0.000	0.000	0.000	0.000
32	A	253	ALA	0	-0.024	-0.017	31.317	0.104	0.104	0.000	0.000	0.000	0.000
33	A	254	LEU	0	-0.012	0.008	32.071	-0.287	-0.287	0.000	0.000	0.000	0.000
34	A	255	THR	0	0.042	0.015	27.014	0.205	0.205	0.000	0.000	0.000	0.000
35	A	256	ILE	0	-0.041	-0.008	28.673	-0.369	-0.369	0.000	0.000	0.000	0.000
36	A	257	SER	0	0.088	0.039	26.756	0.246	0.246	0.000	0.000	0.000	0.000
37	A	258	ASN	0	-0.023	0.001	27.697	0.322	0.322	0.000	0.000	0.000	0.000
38	A	259	PRO	0	0.035	0.003	26.439	0.224	0.224	0.000	0.000	0.000	0.000
39	A	260	HIS	0	-0.018	-0.008	27.078	0.307	0.307	0.000	0.000	0.000	0.000
40	A	261	GLY	0	-0.004	0.010	28.544	0.144	0.144	0.000	0.000	0.000	0.000
41	A	262	CYS	0	-0.045	-0.015	29.321	-0.237	-0.237	0.000	0.000	0.000	0.000
42	A	263	ARG	1	0.863	0.922	32.209	-7.783	-7.783	0.000	0.000	0.000	0.000
43	A	264	LEU	0	-0.009	0.010	32.086	-0.161	-0.161	0.000	0.000	0.000	0.000
44	A	265	PHE	0	-0.022	-0.020	36.043	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	266	TYR	0	-0.002	-0.002	39.747	0.027	0.027	0.000	0.000	0.000	0.000
46	A	267	SER	0	0.027	-0.001	43.201	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	268	GLN	0	0.016	0.015	46.127	0.113	0.113	0.000	0.000	0.000	0.000
48	A	269	LEU	0	-0.050	-0.019	47.355	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	270	GLU	-1	-0.856	-0.927	44.489	7.178	7.178	0.000	0.000	0.000	0.000
50	A	271	ALA	0	-0.016	-0.004	41.335	-0.066	-0.066	0.000	0.000	0.000	0.000
51	A	272	THR	0	-0.002	-0.034	43.320	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	273	GLN	0	0.025	0.004	41.096	0.131	0.131	0.000	0.000	0.000	0.000
53	A	274	GLU	-1	-0.893	-0.962	44.535	6.613	6.613	0.000	0.000	0.000	0.000
54	A	275	GLN	0	-0.011	0.025	45.730	0.022	0.022	0.000	0.000	0.000	0.000
55	A	276	VAL	0	0.003	0.010	39.346	0.106	0.106	0.000	0.000	0.000	0.000
56	A	277	GLU	-1	-0.930	-0.963	40.658	7.728	7.728	0.000	0.000	0.000	0.000
57	A	278	LEU	0	-0.054	-0.013	41.944	0.076	0.076	0.000	0.000	0.000	0.000
58	A	279	PHE	0	0.004	-0.013	41.332	0.109	0.109	0.000	0.000	0.000	0.000
59	A	280	GLY	0	0.029	0.026	37.818	0.168	0.168	0.000	0.000	0.000	0.000
60	A	281	PRO	0	-0.010	-0.019	34.785	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	282	ILE	0	0.036	0.015	37.576	0.111	0.111	0.000	0.000	0.000	0.000
62	A	283	SER	0	-0.037	-0.003	34.024	-0.059	-0.059	0.000	0.000	0.000	0.000
63	A	284	LEU	0	-0.041	0.001	32.027	0.224	0.224	0.000	0.000	0.000	0.000
64	A	285	GLU	-1	-0.808	-0.927	32.815	8.651	8.651	0.000	0.000	0.000	0.000
65	A	286	GLN	0	-0.006	0.000	34.672	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	287	VAL	0	0.006	0.005	33.594	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	288	ARG	1	0.827	0.908	37.007	-7.084	-7.084	0.000	0.000	0.000	0.000
68	A	289	PHE	0	-0.044	-0.028	36.905	0.141	0.141	0.000	0.000	0.000	0.000
69	A	290	PRO	0	0.006	-0.001	38.751	-0.200	-0.200	0.000	0.000	0.000	0.000
70	A	291	SER	0	0.083	0.074	41.886	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	292	PRO	0	-0.003	-0.009	45.094	0.102	0.102	0.000	0.000	0.000	0.000
72	A	293	GLU	-1	-0.935	-0.979	46.548	6.205	6.205	0.000	0.000	0.000	0.000
73	A	294	ASP	-1	-0.904	-0.938	46.979	6.532	6.532	0.000	0.000	0.000	0.000
74	A	295	ILE	0	-0.107	-0.058	44.982	0.081	0.081	0.000	0.000	0.000	0.000
75	A	296	PRO	0	0.010	0.014	47.961	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	297	SER	0	-0.019	0.004	49.928	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	298	ASP	-1	-0.727	-0.862	51.273	5.884	5.884	0.000	0.000	0.000	0.000
78	A	299	LYS	1	0.909	0.962	51.910	-6.002	-6.002	0.000	0.000	0.000	0.000
79	A	300	GLN	0	-0.022	-0.031	44.687	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	301	ARG	1	0.876	0.929	48.189	-5.972	-5.972	0.000	0.000	0.000	0.000
81	A	302	PHE	0	-0.029	-0.009	49.663	0.034	0.034	0.000	0.000	0.000	0.000
82	A	303	TYR	0	0.021	0.002	47.480	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	304	THR	0	-0.027	-0.037	44.141	0.152	0.152	0.000	0.000	0.000	0.000
84	A	305	ASN	0	0.050	0.010	46.048	0.177	0.177	0.000	0.000	0.000	0.000
85	A	306	GLN	0	-0.021	0.006	48.680	0.070	0.070	0.000	0.000	0.000	0.000
86	A	307	LEU	0	-0.036	-0.009	42.379	0.049	0.049	0.000	0.000	0.000	0.000
87	A	308	LEU	0	-0.036	-0.027	42.719	0.100	0.100	0.000	0.000	0.000	0.000
88	A	309	ASP	-1	-0.902	-0.949	45.174	6.382	6.382	0.000	0.000	0.000	0.000
89	A	310	VAL	0	-0.042	0.013	44.524	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	311	LEU	0	-0.011	-0.045	39.338	0.230	0.230	0.000	0.000	0.000	0.000
91	A	312	ASP	-1	-0.794	-0.870	41.944	6.958	6.958	0.000	0.000	0.000	0.000
92	A	313	ARG	1	0.851	0.909	41.427	-7.409	-7.409	0.000	0.000	0.000	0.000
93	A	314	GLY	0	0.031	0.020	38.564	0.137	0.137	0.000	0.000	0.000	0.000
94	A	315	LEU	0	-0.050	-0.028	31.652	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	316	ILE	0	-0.006	0.007	31.194	0.035	0.035	0.000	0.000	0.000	0.000
96	A	317	LEU	0	-0.021	-0.012	27.962	0.218	0.218	0.000	0.000	0.000	0.000
97	A	318	GLN	0	0.036	0.006	27.072	0.045	0.045	0.000	0.000	0.000	0.000
98	A	319	LEU	0	0.039	0.022	21.302	0.295	0.295	0.000	0.000	0.000	0.000
99	A	320	GLN	0	-0.016	-0.003	22.741	-0.448	-0.448	0.000	0.000	0.000	0.000
100	A	321	GLY	0	0.021	0.009	19.790	0.535	0.535	0.000	0.000	0.000	0.000
101	A	322	GLN	0	0.052	0.012	15.704	-0.794	-0.794	0.000	0.000	0.000	0.000
102	A	323	ASP	-1	-0.849	-0.922	17.497	17.171	17.171	0.000	0.000	0.000	0.000
103	A	324	LEU	0	-0.009	0.003	19.704	-0.703	-0.703	0.000	0.000	0.000	0.000
104	A	325	TYR	0	-0.006	-0.009	22.085	0.069	0.069	0.000	0.000	0.000	0.000
105	A	326	ALA	0	0.035	0.012	25.784	-0.261	-0.261	0.000	0.000	0.000	0.000
106	A	327	ILE	0	0.007	0.008	29.171	0.022	0.022	0.000	0.000	0.000	0.000
107	A	328	ARG	1	0.870	0.952	32.515	-8.453	-8.453	0.000	0.000	0.000	0.000
108	A	329	LEU	0	0.087	0.039	35.368	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	330	CYS	0	-0.108	-0.017	38.659	-0.191	-0.191	0.000	0.000	0.000	0.000
110	A	331	GLN	0	0.007	-0.007	40.576	0.082	0.082	0.000	0.000	0.000	0.000
111	A	332	CYS	0	-0.012	0.005	40.244	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	333	LYS	1	0.956	0.969	39.174	-7.475	-7.475	0.000	0.000	0.000	0.000
113	A	334	VAL	0	0.051	0.027	33.642	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	335	PHE	0	0.009	0.014	33.834	0.006	0.006	0.000	0.000	0.000	0.000
115	A	336	TRP	0	0.028	0.013	24.358	0.057	0.057	0.000	0.000	0.000	0.000
116	A	337	SER	0	0.016	0.029	26.991	-0.183	-0.183	0.000	0.000	0.000	0.000
117	A	338	GLY	0	0.032	0.002	23.893	-0.202	-0.202	0.000	0.000	0.000	0.000
118	A	339	PRO	0	0.000	0.020	18.403	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	340	CYS	0	-0.047	-0.008	19.083	0.552	0.552	0.000	0.000	0.000	0.000
120	A	341	ALA	0	-0.053	-0.008	21.348	-0.441	-0.441	0.000	0.000	0.000	0.000
121	A	342	SER	0	0.021	-0.004	23.421	0.549	0.549	0.000	0.000	0.000	0.000
122	A	343	ALA	0	-0.020	-0.003	23.101	-0.247	-0.247	0.000	0.000	0.000	0.000
123	A	344	HIS	0	-0.015	-0.009	25.143	0.541	0.541	0.000	0.000	0.000	0.000
124	A	345	ASP	-1	-0.890	-0.926	27.627	9.606	9.606	0.000	0.000	0.000	0.000
125	A	346	SER	0	-0.011	-0.040	29.724	0.369	0.369	0.000	0.000	0.000	0.000
126	A	347	CYS	0	-0.101	-0.026	32.129	-0.094	-0.094	0.000	0.000	0.000	0.000
127	A	348	PRO	0	0.018	0.002	32.994	0.258	0.258	0.000	0.000	0.000	0.000
128	A	349	ASN	0	-0.009	-0.005	28.263	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	350	PRO	0	-0.050	-0.020	32.432	0.067	0.067	0.000	0.000	0.000	0.000
130	A	351	ILE	0	0.026	0.012	31.003	0.169	0.169	0.000	0.000	0.000	0.000
131	A	352	GLN	0	-0.012	-0.023	33.406	-0.318	-0.318	0.000	0.000	0.000	0.000
132	A	353	ARG	1	0.833	0.911	34.753	-7.478	-7.478	0.000	0.000	0.000	0.000
133	A	354	GLU	-1	-0.882	-0.952	36.056	7.797	7.797	0.000	0.000	0.000	0.000
134	A	355	VAL	0	-0.017	0.012	31.200	0.039	0.039	0.000	0.000	0.000	0.000
135	A	356	LYS	1	0.890	0.954	26.234	-11.236	-11.236	0.000	0.000	0.000	0.000
136	A	357	THR	0	-0.021	-0.018	27.280	0.137	0.137	0.000	0.000	0.000	0.000
137	A	358	LYS	1	0.931	0.973	17.973	-16.149	-16.149	0.000	0.000	0.000	0.000
138	A	359	LEU	0	-0.028	-0.024	23.436	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	360	PHE	0	0.019	-0.008	15.754	0.165	0.165	0.000	0.000	0.000	0.000
140	A	361	SER	0	0.018	0.018	15.188	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	362	LEU	0	0.026	0.013	13.160	0.784	0.784	0.000	0.000	0.000	0.000
142	A	363	GLU	-1	-0.912	-0.949	10.625	23.577	23.577	0.000	0.000	0.000	0.000
143	A	364	HIS	0	-0.005	-0.011	10.043	2.842	2.842	0.000	0.000	0.000	0.000
144	A	365	PHE	0	-0.010	-0.010	10.997	1.702	1.702	0.000	0.000	0.000	0.000
145	A	366	LEU	0	0.017	0.018	6.811	0.899	0.899	0.000	0.000	0.000	0.000
146	A	367	ASN	0	0.014	-0.005	6.271	5.924	5.924	0.000	0.000	0.000	0.000
147	A	368	GLU	-1	-0.906	-0.966	6.693	34.213	34.213	0.000	0.000	0.000	0.000
148	A	369	LEU	0	-0.093	-0.021	8.519	0.512	0.512	0.000	0.000	0.000	0.000
149	A	370	ILE	0	0.035	0.009	2.683	-2.654	-0.481	1.301	-1.157	-2.318	0.010
150	A	371	LEU	0	-0.063	-0.025	4.640	6.342	6.635	-0.001	-0.010	-0.282	0.000
151	A	372	PHE	0	0.003	0.002	6.437	-2.400	-2.400	0.000	0.000	0.000	0.000
152	A	373	GLN	0	0.025	0.019	6.421	-2.888	-2.888	0.000	0.000	0.000	0.000
153	A	374	LYS	1	0.823	0.928	2.257	-92.697	-93.665	9.748	-3.978	-4.802	0.051
154	A	375	GLY	0	0.017	0.021	6.380	-2.129	-2.129	0.000	0.000	0.000	0.000
155	A	376	GLN	0	-0.074	-0.034	6.705	2.548	2.548	0.000	0.000	0.000	0.000
156	A	377	THR	0	-0.013	-0.008	9.160	-2.419	-2.419	0.000	0.000	0.000	0.000
157	A	378	ASN	0	0.049	0.009	11.804	0.732	0.732	0.000	0.000	0.000	0.000
158	A	379	THR	0	-0.070	-0.036	14.311	-1.419	-1.419	0.000	0.000	0.000	0.000
159	A	380	PRO	0	0.021	0.027	13.829	1.357	1.357	0.000	0.000	0.000	0.000
160	A	381	PRO	0	0.037	0.033	11.656	-1.260	-1.260	0.000	0.000	0.000	0.000
161	A	382	PRO	0	-0.024	-0.011	14.747	-1.027	-1.027	0.000	0.000	0.000	0.000
162	A	383	PHE	0	0.047	-0.013	17.003	0.230	0.230	0.000	0.000	0.000	0.000
163	A	384	GLU	-1	-0.971	-0.971	18.954	11.725	11.725	0.000	0.000	0.000	0.000
164	A	385	ILE	0	-0.031	-0.022	22.624	0.096	0.096	0.000	0.000	0.000	0.000
165	A	386	PHE	0	-0.008	-0.010	25.248	-0.433	-0.433	0.000	0.000	0.000	0.000
166	A	387	PHE	0	0.028	0.004	28.352	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	388	CYS	0	-0.075	-0.041	31.835	-0.214	-0.214	0.000	0.000	0.000	0.000
168	A	389	PHE	0	0.027	-0.009	34.274	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	390	GLY	0	0.028	-0.008	38.111	-0.156	-0.156	0.000	0.000	0.000	0.000
170	A	391	GLU	-1	-0.933	-0.969	39.429	7.523	7.523	0.000	0.000	0.000	0.000
171	A	392	GLU	-1	-0.924	-0.949	37.920	8.235	8.235	0.000	0.000	0.000	0.000
172	A	393	TRP	0	0.007	-0.008	30.051	-0.295	-0.295	0.000	0.000	0.000	0.000
173	A	394	PRO	0	0.075	0.037	30.222	0.025	0.025	0.000	0.000	0.000	0.000
174	A	395	ASP	-1	-0.800	-0.894	33.027	8.061	8.061	0.000	0.000	0.000	0.000
175	A	396	ARG	1	0.977	0.988	35.509	-7.808	-7.808	0.000	0.000	0.000	0.000
176	A	397	LYS	1	0.847	0.911	37.729	-7.778	-7.778	0.000	0.000	0.000	0.000
177	A	398	PRO	0	0.035	0.028	36.739	0.167	0.167	0.000	0.000	0.000	0.000
178	A	399	ARG	1	1.065	1.007	29.063	-10.806	-10.806	0.000	0.000	0.000	0.000
179	A	400	GLU	-1	-0.887	-0.931	36.020	8.877	8.877	0.000	0.000	0.000	0.000
180	A	401	LYS	1	0.866	0.918	38.646	-7.573	-7.573	0.000	0.000	0.000	0.000
181	A	402	LYS	1	0.828	0.939	36.883	-8.674	-8.674	0.000	0.000	0.000	0.000
182	A	403	LEU	0	-0.018	-0.008	39.879	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	404	ILE	0	0.024	0.009	38.000	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	405	THR	0	-0.043	-0.012	33.874	0.185	0.185	0.000	0.000	0.000	0.000
185	A	406	VAL	0	0.010	0.001	31.038	-0.175	-0.175	0.000	0.000	0.000	0.000
186	A	407	GLN	0	-0.017	0.006	26.469	-0.174	-0.174	0.000	0.000	0.000	0.000
187	A	408	VAL	0	-0.013	-0.011	25.149	-0.256	-0.256	0.000	0.000	0.000	0.000
188	A	409	VAL	0	0.014	0.002	21.362	0.402	0.402	0.000	0.000	0.000	0.000
189	A	410	PRO	0	0.051	0.024	19.068	-0.453	-0.453	0.000	0.000	0.000	0.000
190	A	411	VAL	0	0.032	0.020	19.453	0.717	0.717	0.000	0.000	0.000	0.000
191	A	412	ALA	0	0.013	0.012	16.360	0.418	0.418	0.000	0.000	0.000	0.000
192	A	413	ALA	0	0.005	0.001	14.956	0.976	0.976	0.000	0.000	0.000	0.000
193	A	414	ARG	1	0.845	0.907	15.220	-12.547	-12.547	0.000	0.000	0.000	0.000
194	A	415	LEU	0	0.034	0.007	16.527	0.282	0.282	0.000	0.000	0.000	0.000
195	A	416	LEU	0	-0.001	0.009	10.246	0.544	0.544	0.000	0.000	0.000	0.000
196	A	417	LEU	0	0.014	0.006	12.070	1.187	1.187	0.000	0.000	0.000	0.000
197	A	418	GLU	-1	-0.949	-0.983	13.633	15.637	15.637	0.000	0.000	0.000	0.000
198	A	419	MET	0	-0.027	-0.010	11.496	0.327	0.327	0.000	0.000	0.000	0.000
199	A	420	PHE	0	0.011	-0.020	5.221	0.756	0.756	0.000	0.000	0.000	0.000
200	A	421	SER	0	-0.041	-0.016	10.638	0.538	0.538	0.000	0.000	0.000	0.000
201	A	422	GLY	0	-0.070	-0.022	13.592	-0.639	-0.639	0.000	0.000	0.000	0.000
202	A	423	GLU	-1	-0.978	-0.972	10.371	23.589	23.589	0.000	0.000	0.000	0.000
203	A	424	LEU	0	-0.009	-0.007	11.459	1.304	1.304	0.000	0.000	0.000	0.000
204	A	425	SER	0	0.002	0.009	10.113	0.355	0.355	0.000	0.000	0.000	0.000
205	A	426	TRP	0	0.001	-0.010	11.823	-1.867	-1.867	0.000	0.000	0.000	0.000
206	A	427	SER	0	-0.006	0.005	11.954	-0.390	-0.390	0.000	0.000	0.000	0.000
207	A	428	ALA	0	-0.061	-0.035	11.279	-1.081	-1.081	0.000	0.000	0.000	0.000
208	A	429	ASP	-1	-0.891	-0.950	13.226	18.322	18.322	0.000	0.000	0.000	0.000
209	A	430	ASP	-1	-0.968	-0.984	14.526	18.864	18.864	0.000	0.000	0.000	0.000
210	A	431	ILE	0	-0.008	0.001	16.617	-0.936	-0.936	0.000	0.000	0.000	0.000
211	A	432	ARG	1	0.902	0.951	19.723	-15.014	-15.014	0.000	0.000	0.000	0.000
212	A	433	LEU	0	0.032	0.004	23.266	-0.233	-0.233	0.000	0.000	0.000	0.000
213	A	434	GLN	0	-0.045	-0.019	25.853	-0.655	-0.655	0.000	0.000	0.000	0.000
214	A	435	ILE	0	-0.002	0.002	28.907	-0.137	-0.137	0.000	0.000	0.000	0.000
215	A	436	SER	0	-0.002	-0.002	32.122	0.042	0.042	0.000	0.000	0.000	0.000
216	A	437	ASN	0	-0.015	-0.007	35.661	0.178	0.178	0.000	0.000	0.000	0.000
217	A	438	PRO	0	0.001	0.008	37.890	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	439	ASP	-1	-0.850	-0.917	40.287	7.210	7.210	0.000	0.000	0.000	0.000
219	A	440	LEU	0	-0.018	-0.050	43.699	0.007	0.007	0.000	0.000	0.000	0.000
220	A	441	LYS	1	0.939	0.962	45.036	-6.909	-6.909	0.000	0.000	0.000	0.000
221	A	442	ASP	-1	-0.758	-0.869	40.506	7.926	7.926	0.000	0.000	0.000	0.000
222	A	443	ARG	1	0.915	0.953	42.552	-7.345	-7.345	0.000	0.000	0.000	0.000
223	A	444	MET	0	-0.045	-0.013	44.306	-0.087	-0.087	0.000	0.000	0.000	0.000
224	A	445	VAL	0	0.011	0.015	41.575	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	446	GLU	-1	-0.855	-0.947	38.743	8.307	8.307	0.000	0.000	0.000	0.000
226	A	447	GLN	0	0.020	0.022	42.394	0.096	0.096	0.000	0.000	0.000	0.000
227	A	448	PHE	0	-0.037	-0.027	45.754	-0.109	-0.109	0.000	0.000	0.000	0.000
228	A	449	LYS	1	0.861	0.932	36.868	-8.475	-8.475	0.000	0.000	0.000	0.000
229	A	450	GLU	-1	-0.879	-0.927	42.713	7.488	7.488	0.000	0.000	0.000	0.000
230	A	451	LEU	0	-0.071	-0.042	44.121	-0.095	-0.095	0.000	0.000	0.000	0.000
231	A	452	HIS	0	-0.026	-0.004	42.920	-0.213	-0.213	0.000	0.000	0.000	0.000
232	A	453	HIS	0	-0.022	-0.016	39.702	0.056	0.056	0.000	0.000	0.000	0.000
233	A	454	ILE	0	-0.023	-0.015	43.698	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	455	TRP	0	-0.066	-0.025	46.770	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	456	GLN	0	-0.022	0.001	41.144	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	457	SER	0	-0.054	-0.021	45.463	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:222:GLU)