FMO DATABASE

FMODB ID: G6N31

Calculation Name: 3QSQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QSQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9IFX1

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2669161.182512
FMO2-HF: Nuclear repulsion	2583492.353303
FMO2-HF: Total energy	-85668.829209
FMO2-MP2: Total energy	-85920.253024

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:430:GLU)

Summations of interaction energy for fragment #1(A:430: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.
-52.233	-53.032	25.324	-13.105	-11.421	0.072

Interaction energy analysis for fragmet #1(A:430:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.880 / q_NPA : -0.930

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	432	PHE	0	0.021	0.017	2.414	-4.840	-0.607	1.735	-2.219	-3.749	0.015
4	A	433	ARG	1	0.788	0.898	5.583	-27.656	-27.656	0.000	0.000	0.000	0.000
5	A	434	VAL	0	-0.019	-0.010	9.395	0.701	0.701	0.000	0.000	0.000	0.000
6	A	435	LEU	0	-0.003	0.002	11.965	-1.151	-1.151	0.000	0.000	0.000	0.000
7	A	436	LEU	0	-0.034	-0.014	13.970	0.059	0.059	0.000	0.000	0.000	0.000
8	A	437	THR	0	0.039	0.024	17.391	-0.632	-0.632	0.000	0.000	0.000	0.000
9	A	438	VAL	0	0.020	0.013	20.885	0.190	0.190	0.000	0.000	0.000	0.000
10	A	439	GLY	0	0.014	0.012	23.126	-0.357	-0.357	0.000	0.000	0.000	0.000
11	A	440	PRO	0	-0.017	-0.023	25.473	-0.216	-0.216	0.000	0.000	0.000	0.000
12	A	441	PRO	0	-0.011	0.001	28.175	0.268	0.268	0.000	0.000	0.000	0.000
13	A	442	MET	0	-0.009	0.017	26.928	0.015	0.015	0.000	0.000	0.000	0.000
14	A	443	ALA	0	0.039	0.030	30.072	-0.101	-0.101	0.000	0.000	0.000	0.000
15	A	444	PRO	0	-0.015	-0.019	32.106	0.254	0.254	0.000	0.000	0.000	0.000
16	A	445	ASN	0	-0.031	0.001	29.855	-0.336	-0.336	0.000	0.000	0.000	0.000
17	A	446	THR	0	0.016	-0.009	32.916	0.036	0.036	0.000	0.000	0.000	0.000
18	A	447	ALA	0	0.019	-0.004	33.119	0.094	0.094	0.000	0.000	0.000	0.000
19	A	448	ASN	0	-0.016	0.002	34.176	0.176	0.176	0.000	0.000	0.000	0.000
20	A	449	SER	0	-0.012	0.014	34.478	-0.185	-0.185	0.000	0.000	0.000	0.000
21	A	450	GLN	0	0.035	0.005	34.440	0.180	0.180	0.000	0.000	0.000	0.000
22	A	451	ASN	0	-0.030	-0.025	27.881	0.249	0.249	0.000	0.000	0.000	0.000
23	A	452	TRP	0	-0.026	-0.019	31.256	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	453	VAL	0	0.011	0.004	27.147	0.369	0.369	0.000	0.000	0.000	0.000
25	A	454	ASN	0	-0.057	-0.059	27.131	-0.813	-0.813	0.000	0.000	0.000	0.000
26	A	455	LYS	1	0.815	0.918	28.337	-8.743	-8.743	0.000	0.000	0.000	0.000
27	A	456	THR	0	0.006	-0.002	30.038	0.172	0.172	0.000	0.000	0.000	0.000
28	A	457	ILE	0	0.036	0.009	27.108	0.312	0.312	0.000	0.000	0.000	0.000
29	A	458	VAL	0	-0.024	-0.012	29.450	0.159	0.159	0.000	0.000	0.000	0.000
30	A	459	PRO	0	-0.013	0.009	31.323	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	460	PRO	0	0.002	-0.009	33.359	-0.218	-0.218	0.000	0.000	0.000	0.000
32	A	461	GLU	-1	-0.855	-0.933	36.458	7.937	7.937	0.000	0.000	0.000	0.000
33	A	462	ASN	0	-0.080	-0.040	37.828	0.011	0.011	0.000	0.000	0.000	0.000
34	A	463	GLN	0	0.000	0.021	34.374	0.337	0.337	0.000	0.000	0.000	0.000
35	A	464	TYR	0	0.014	-0.009	29.801	0.166	0.166	0.000	0.000	0.000	0.000
36	A	465	THR	0	0.020	0.012	27.071	0.082	0.082	0.000	0.000	0.000	0.000
37	A	466	VAL	0	0.000	0.001	22.168	0.100	0.100	0.000	0.000	0.000	0.000
38	A	467	LYS	1	0.869	0.944	22.688	-11.406	-11.406	0.000	0.000	0.000	0.000
39	A	468	ILE	0	0.021	0.007	16.253	0.239	0.239	0.000	0.000	0.000	0.000
40	A	469	GLY	0	0.052	0.010	16.596	-0.228	-0.228	0.000	0.000	0.000	0.000
41	A	470	ILE	0	0.004	0.016	13.532	0.492	0.492	0.000	0.000	0.000	0.000
42	A	471	ASP	-1	-0.814	-0.873	16.736	14.757	14.757	0.000	0.000	0.000	0.000
43	A	472	LEU	0	-0.010	-0.014	20.367	0.003	0.003	0.000	0.000	0.000	0.000
44	A	473	GLU	-1	-0.924	-0.956	22.563	11.835	11.835	0.000	0.000	0.000	0.000
45	A	474	HIS	1	0.766	0.868	17.899	-14.418	-14.418	0.000	0.000	0.000	0.000
46	A	475	TYR	0	0.024	0.013	18.533	0.601	0.601	0.000	0.000	0.000	0.000
47	A	476	THR	0	-0.013	-0.010	18.506	-0.567	-0.567	0.000	0.000	0.000	0.000
48	A	477	THR	0	-0.031	-0.029	20.979	0.178	0.178	0.000	0.000	0.000	0.000
49	A	478	MET	0	-0.006	0.026	22.178	0.194	0.194	0.000	0.000	0.000	0.000
50	A	479	GLN	0	0.031	0.032	23.107	-0.474	-0.474	0.000	0.000	0.000	0.000
51	A	480	GLY	0	0.059	0.029	23.615	-0.434	-0.434	0.000	0.000	0.000	0.000
52	A	481	PHE	0	-0.006	-0.023	22.697	0.543	0.543	0.000	0.000	0.000	0.000
53	A	482	THR	0	-0.010	-0.007	21.577	-0.534	-0.534	0.000	0.000	0.000	0.000
54	A	483	PRO	0	0.021	0.009	21.620	0.810	0.810	0.000	0.000	0.000	0.000
55	A	484	VAL	0	-0.016	0.004	17.547	-0.171	-0.171	0.000	0.000	0.000	0.000
56	A	485	GLU	-1	-0.837	-0.917	20.921	12.697	12.697	0.000	0.000	0.000	0.000
57	A	486	SER	0	-0.052	-0.022	19.358	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	487	VAL	0	0.023	0.003	12.887	-0.319	-0.319	0.000	0.000	0.000	0.000
59	A	488	SER	0	-0.028	0.006	14.975	-0.244	-0.244	0.000	0.000	0.000	0.000
60	A	489	TRP	0	0.070	0.015	9.042	1.086	1.086	0.000	0.000	0.000	0.000
61	A	490	TYR	0	-0.006	-0.006	9.779	-1.749	-1.749	0.000	0.000	0.000	0.000
62	A	491	THR	0	0.042	0.004	6.108	2.307	2.307	0.000	0.000	0.000	0.000
63	A	492	ALA	0	0.042	0.017	4.610	-3.548	-3.537	-0.001	-0.005	-0.005	0.000
64	A	493	ASP	-1	-0.934	-0.942	6.373	27.136	27.136	0.000	0.000	0.000	0.000
65	A	494	PHE	0	-0.017	-0.032	9.175	-1.755	-1.755	0.000	0.000	0.000	0.000
66	A	495	GLN	0	0.046	0.043	10.782	-1.707	-1.707	0.000	0.000	0.000	0.000
67	A	496	PRO	0	-0.026	-0.021	10.780	2.167	2.167	0.000	0.000	0.000	0.000
68	A	497	SER	0	-0.008	0.001	8.311	1.831	1.831	0.000	0.000	0.000	0.000
69	A	498	ASP	-1	-0.887	-0.930	9.624	21.027	21.027	0.000	0.000	0.000	0.000
70	A	499	GLU	-1	-0.873	-0.953	9.308	25.315	25.315	0.000	0.000	0.000	0.000
71	A	500	PRO	0	-0.015	0.009	5.952	0.372	0.372	0.000	0.000	0.000	0.000
72	A	501	SER	0	-0.003	-0.023	7.372	-4.497	-4.497	0.000	0.000	0.000	0.000
73	A	502	PRO	0	-0.020	-0.004	7.519	3.568	3.568	0.000	0.000	0.000	0.000
74	A	503	ILE	0	-0.011	-0.006	6.987	1.420	1.420	0.000	0.000	0.000	0.000
75	A	504	PRO	0	0.009	-0.005	8.448	-3.753	-3.753	0.000	0.000	0.000	0.000
76	A	505	GLY	0	-0.023	-0.010	11.503	0.053	0.053	0.000	0.000	0.000	0.000
77	A	506	LEU	0	-0.032	-0.006	10.839	-1.759	-1.759	0.000	0.000	0.000	0.000
78	A	507	TYR	0	0.007	-0.009	13.977	0.005	0.005	0.000	0.000	0.000	0.000
79	A	508	ALA	0	0.022	0.023	16.949	-0.488	-0.488	0.000	0.000	0.000	0.000
80	A	509	ARG	1	0.847	0.906	18.162	-15.912	-15.912	0.000	0.000	0.000	0.000
81	A	510	VAL	0	0.039	0.021	22.744	-0.210	-0.210	0.000	0.000	0.000	0.000
82	A	511	ASN	0	0.010	-0.002	26.433	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	512	ASN	0	-0.015	-0.012	24.593	0.333	0.333	0.000	0.000	0.000	0.000
84	A	513	THR	0	-0.002	0.018	25.293	0.176	0.176	0.000	0.000	0.000	0.000
85	A	514	LYS	1	0.920	0.959	19.043	-15.323	-15.323	0.000	0.000	0.000	0.000
86	A	515	LYS	1	0.929	0.970	21.509	-12.283	-12.283	0.000	0.000	0.000	0.000
87	A	516	ALA	0	0.015	0.013	18.497	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	517	ASP	-1	-0.826	-0.902	13.781	19.696	19.696	0.000	0.000	0.000	0.000
89	A	518	VAL	0	-0.029	-0.031	11.520	-0.713	-0.713	0.000	0.000	0.000	0.000
90	A	519	TYR	0	0.003	-0.014	9.416	0.897	0.897	0.000	0.000	0.000	0.000
91	A	520	GLY	0	0.036	0.031	7.920	4.456	4.456	0.000	0.000	0.000	0.000
92	A	521	VAL	0	-0.058	-0.018	8.227	-3.730	-3.730	0.000	0.000	0.000	0.000
93	A	522	GLN	0	0.039	0.018	9.208	1.101	1.101	0.000	0.000	0.000	0.000
94	A	523	GLN	0	-0.009	-0.015	11.614	-1.418	-1.418	0.000	0.000	0.000	0.000
95	A	524	PHE	0	0.001	0.014	14.396	0.204	0.204	0.000	0.000	0.000	0.000
96	A	525	LYS	1	0.890	0.937	16.052	-16.624	-16.624	0.000	0.000	0.000	0.000
97	A	526	SER	0	-0.015	0.000	19.761	-0.231	-0.231	0.000	0.000	0.000	0.000
98	A	527	SER	0	0.024	0.012	23.222	0.001	0.001	0.000	0.000	0.000	0.000
99	A	528	HIS	0	-0.046	-0.025	26.155	-0.134	-0.134	0.000	0.000	0.000	0.000
100	A	529	THR	0	0.020	0.006	29.362	-0.264	-0.264	0.000	0.000	0.000	0.000
101	A	530	ASN	0	0.029	-0.002	29.374	0.498	0.498	0.000	0.000	0.000	0.000
102	A	531	ASN	0	-0.045	-0.022	29.534	0.248	0.248	0.000	0.000	0.000	0.000
103	A	532	ARG	1	0.911	0.954	29.008	-9.605	-9.605	0.000	0.000	0.000	0.000
104	A	533	HIS	1	0.818	0.900	23.834	-11.087	-11.087	0.000	0.000	0.000	0.000
105	A	534	GLN	0	0.037	0.021	23.719	-0.568	-0.568	0.000	0.000	0.000	0.000
106	A	535	ILE	0	-0.023	-0.027	18.289	0.361	0.361	0.000	0.000	0.000	0.000
107	A	536	THR	0	-0.008	-0.010	19.015	-0.501	-0.501	0.000	0.000	0.000	0.000
108	A	537	SER	0	-0.030	0.001	15.690	0.991	0.991	0.000	0.000	0.000	0.000
109	A	538	VAL	0	-0.030	-0.019	13.849	-0.991	-0.991	0.000	0.000	0.000	0.000
110	A	539	PHE	0	0.008	-0.010	13.436	1.354	1.354	0.000	0.000	0.000	0.000
111	A	540	LEU	0	0.042	0.041	11.440	-1.521	-1.521	0.000	0.000	0.000	0.000
112	A	541	VAL	0	-0.019	-0.019	13.277	1.405	1.405	0.000	0.000	0.000	0.000
113	A	542	ARG	1	0.905	0.969	15.741	-19.443	-19.443	0.000	0.000	0.000	0.000
114	A	543	VAL	0	-0.032	-0.013	17.319	0.132	0.132	0.000	0.000	0.000	0.000
115	A	544	THR	0	0.030	0.014	18.542	-0.379	-0.379	0.000	0.000	0.000	0.000
116	A	545	THR	0	-0.062	-0.037	21.310	-0.639	-0.639	0.000	0.000	0.000	0.000
117	A	546	SER	0	0.038	0.017	24.959	0.309	0.309	0.000	0.000	0.000	0.000
118	A	547	PHE	0	-0.056	-0.024	23.680	-0.247	-0.247	0.000	0.000	0.000	0.000
119	A	548	GLN	0	0.002	-0.004	28.826	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	549	VAL	0	-0.027	0.000	28.400	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	550	ILE	0	0.037	0.034	31.288	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	551	ASN	0	-0.075	-0.061	29.281	0.402	0.402	0.000	0.000	0.000	0.000
123	A	552	TYR	0	0.065	0.038	32.974	-0.276	-0.276	0.000	0.000	0.000	0.000
124	A	553	THR	0	-0.011	-0.009	31.436	0.199	0.199	0.000	0.000	0.000	0.000
125	A	554	SER	0	0.000	-0.027	32.497	-0.407	-0.407	0.000	0.000	0.000	0.000
126	A	555	TYR	0	0.050	0.041	32.210	0.156	0.156	0.000	0.000	0.000	0.000
127	A	556	PHE	0	0.022	0.006	27.605	-0.267	-0.267	0.000	0.000	0.000	0.000
128	A	557	ILE	0	-0.003	0.003	33.128	-0.166	-0.166	0.000	0.000	0.000	0.000
129	A	558	ARG	1	0.961	0.965	34.451	-8.491	-8.491	0.000	0.000	0.000	0.000
130	A	559	GLY	0	0.010	0.036	37.892	-0.099	-0.099	0.000	0.000	0.000	0.000
131	A	560	ALA	0	0.004	0.003	41.132	0.129	0.129	0.000	0.000	0.000	0.000
132	A	561	GLU	-1	-0.910	-0.959	42.547	6.966	6.966	0.000	0.000	0.000	0.000
133	A	562	SER	0	-0.012	-0.007	45.005	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	563	GLY	0	-0.003	-0.010	46.722	0.065	0.065	0.000	0.000	0.000	0.000
135	A	564	SER	0	0.016	0.000	43.892	0.046	0.046	0.000	0.000	0.000	0.000
136	A	565	ASN	0	-0.038	-0.002	42.940	0.115	0.115	0.000	0.000	0.000	0.000
137	A	566	VAL	0	0.011	0.005	37.605	0.111	0.111	0.000	0.000	0.000	0.000
138	A	567	SER	0	0.016	0.007	38.949	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	568	ASN	0	-0.040	-0.040	35.699	0.396	0.396	0.000	0.000	0.000	0.000
140	A	569	LEU	0	-0.005	0.007	30.234	-0.166	-0.166	0.000	0.000	0.000	0.000
141	A	570	LYS	1	0.894	0.945	33.343	-7.758	-7.758	0.000	0.000	0.000	0.000
142	A	571	ILE	0	0.000	0.015	31.095	0.057	0.057	0.000	0.000	0.000	0.000
143	A	572	ARG	1	0.852	0.919	33.770	-8.348	-8.348	0.000	0.000	0.000	0.000
144	A	573	ASP	-1	-0.835	-0.905	36.375	7.981	7.981	0.000	0.000	0.000	0.000
145	A	574	GLN	0	0.057	0.026	38.074	0.246	0.246	0.000	0.000	0.000	0.000
146	A	575	THR	0	-0.030	-0.004	35.708	0.207	0.207	0.000	0.000	0.000	0.000
147	A	576	TYR	0	-0.034	-0.021	36.721	-0.326	-0.326	0.000	0.000	0.000	0.000
148	A	577	HIS	0	0.002	0.009	36.356	0.272	0.272	0.000	0.000	0.000	0.000
149	A	578	THR	0	0.006	0.003	34.341	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	579	PRO	0	0.023	0.013	34.359	0.233	0.233	0.000	0.000	0.000	0.000
151	A	580	LEU	0	-0.032	-0.004	28.651	0.037	0.037	0.000	0.000	0.000	0.000
152	A	581	GLN	0	0.058	0.021	30.082	0.020	0.020	0.000	0.000	0.000	0.000
153	A	582	PHE	0	0.009	0.003	23.908	0.282	0.282	0.000	0.000	0.000	0.000
154	A	583	THR	0	-0.016	-0.025	25.298	-0.467	-0.467	0.000	0.000	0.000	0.000
155	A	584	GLN	0	0.006	-0.011	23.546	0.285	0.285	0.000	0.000	0.000	0.000
156	A	585	GLY	0	0.008	-0.001	20.946	-0.385	-0.385	0.000	0.000	0.000	0.000
157	A	586	LYS	1	0.832	0.910	21.027	-12.320	-12.320	0.000	0.000	0.000	0.000
158	A	587	TRP	0	0.008	0.010	12.928	0.379	0.379	0.000	0.000	0.000	0.000
159	A	588	TYR	0	0.004	-0.013	18.402	-1.127	-1.127	0.000	0.000	0.000	0.000
160	A	589	LEU	0	0.010	0.025	15.797	1.083	1.083	0.000	0.000	0.000	0.000
161	A	590	LEU	0	-0.038	-0.025	17.833	-1.103	-1.103	0.000	0.000	0.000	0.000
162	A	591	THR	0	0.018	0.005	17.992	0.712	0.712	0.000	0.000	0.000	0.000
163	A	592	SER	0	-0.011	-0.029	19.695	-0.689	-0.689	0.000	0.000	0.000	0.000
164	A	593	THR	0	-0.003	-0.018	20.447	0.498	0.498	0.000	0.000	0.000	0.000
165	A	594	VAL	0	-0.029	-0.005	21.652	-0.532	-0.532	0.000	0.000	0.000	0.000
166	A	595	MET	0	-0.008	0.018	24.191	0.114	0.114	0.000	0.000	0.000	0.000
167	A	596	HIS	0	0.008	0.003	22.688	0.360	0.360	0.000	0.000	0.000	0.000
168	A	597	ASP	-1	-0.823	-0.922	26.199	9.349	9.349	0.000	0.000	0.000	0.000
169	A	598	GLY	0	0.001	0.011	27.424	0.323	0.323	0.000	0.000	0.000	0.000
170	A	599	PRO	0	0.043	0.019	26.091	0.001	0.001	0.000	0.000	0.000	0.000
171	A	600	THR	0	-0.017	-0.018	21.345	0.054	0.054	0.000	0.000	0.000	0.000
172	A	601	SER	0	0.029	0.020	19.845	0.299	0.299	0.000	0.000	0.000	0.000
173	A	602	SER	0	-0.029	-0.021	17.597	0.472	0.472	0.000	0.000	0.000	0.000
174	A	603	GLY	0	0.048	0.031	13.579	-0.084	-0.084	0.000	0.000	0.000	0.000
175	A	604	TRP	0	0.020	0.012	11.169	-0.301	-0.301	0.000	0.000	0.000	0.000
176	A	605	VAL	0	-0.023	-0.014	13.776	-0.704	-0.704	0.000	0.000	0.000	0.000
177	A	606	TRP	0	0.018	0.015	13.718	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	607	MET	0	0.011	0.000	18.703	-0.530	-0.530	0.000	0.000	0.000	0.000
179	A	608	ASN	0	0.048	0.039	22.006	0.520	0.520	0.000	0.000	0.000	0.000
180	A	609	GLN	0	-0.002	-0.002	24.310	-0.315	-0.315	0.000	0.000	0.000	0.000
181	A	610	GLU	-1	-0.852	-0.926	26.467	9.428	9.428	0.000	0.000	0.000	0.000
182	A	611	LEU	0	0.012	0.010	26.831	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	612	THR	0	-0.020	-0.009	29.800	-0.319	-0.319	0.000	0.000	0.000	0.000
184	A	613	ASN	0	0.031	-0.015	32.748	0.239	0.239	0.000	0.000	0.000	0.000
185	A	614	ASN	0	0.004	-0.002	36.161	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	615	ILE	0	0.027	0.040	31.088	-0.096	-0.096	0.000	0.000	0.000	0.000
187	A	616	ALA	0	-0.040	-0.014	33.321	0.046	0.046	0.000	0.000	0.000	0.000
188	A	617	TYR	0	0.041	0.015	27.231	0.097	0.097	0.000	0.000	0.000	0.000
189	A	618	ARG	1	0.871	0.930	26.886	-10.654	-10.654	0.000	0.000	0.000	0.000
190	A	619	VAL	0	0.066	0.033	25.738	0.208	0.208	0.000	0.000	0.000	0.000
191	A	620	ASP	-1	-0.758	-0.837	21.137	13.611	13.611	0.000	0.000	0.000	0.000
192	A	621	PRO	0	0.059	-0.001	18.430	-0.161	-0.161	0.000	0.000	0.000	0.000
193	A	622	GLY	0	0.023	0.019	18.883	0.525	0.525	0.000	0.000	0.000	0.000
194	A	623	MET	0	-0.057	-0.021	19.600	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	624	MET	0	-0.021	-0.020	22.881	-0.404	-0.404	0.000	0.000	0.000	0.000
196	A	625	TYR	0	-0.029	-0.015	19.495	-0.192	-0.192	0.000	0.000	0.000	0.000
197	A	626	LEU	0	0.000	0.003	23.024	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	627	ILE	0	-0.019	0.002	26.710	-0.373	-0.373	0.000	0.000	0.000	0.000
199	A	628	THR	0	0.028	0.001	29.868	-0.397	-0.397	0.000	0.000	0.000	0.000
200	A	629	PRO	0	-0.046	-0.016	28.278	0.380	0.380	0.000	0.000	0.000	0.000
201	A	630	PRO	0	-0.008	0.013	24.279	-0.254	-0.254	0.000	0.000	0.000	0.000
202	A	631	PRO	0	0.013	0.013	27.322	-0.061	-0.061	0.000	0.000	0.000	0.000
203	A	632	ALA	0	0.034	0.016	27.004	0.432	0.432	0.000	0.000	0.000	0.000
204	A	633	ALA	0	-0.031	-0.026	25.379	-0.290	-0.290	0.000	0.000	0.000	0.000
205	A	634	SER	0	-0.051	-0.019	24.964	0.261	0.261	0.000	0.000	0.000	0.000
206	A	635	GLN	0	0.011	-0.020	19.706	0.304	0.304	0.000	0.000	0.000	0.000
207	A	636	LEU	0	-0.046	-0.014	18.530	-0.369	-0.369	0.000	0.000	0.000	0.000
208	A	637	TYR	0	-0.032	-0.030	12.946	0.960	0.960	0.000	0.000	0.000	0.000
209	A	638	PHE	0	-0.028	-0.019	12.809	-0.674	-0.674	0.000	0.000	0.000	0.000
210	A	639	GLU	-1	-0.789	-0.857	9.550	23.196	23.196	0.000	0.000	0.000	0.000
211	A	640	LEU	0	-0.042	-0.022	8.005	-1.628	-1.628	0.000	0.000	0.000	0.000
212	A	641	HIS	0	-0.016	-0.017	4.877	5.475	5.475	0.000	0.000	0.000	0.000
213	A	642	THR	0	0.029	-0.019	1.618	-37.943	-43.765	23.510	-10.709	-6.979	0.057
214	A	643	VAL	0	0.006	-0.001	2.832	-3.825	-3.036	0.081	-0.171	-0.700	0.000
215	A	644	LEU	0	-0.036	-0.019	4.889	-1.946	-1.956	-0.001	-0.001	0.012	0.000
216	A	645	PRO	0	0.012	0.017	7.671	-1.685	-1.685	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:430:GLU)