FMO DATABASE

FMODB ID: N9R9Q

Calculation Name: 4IW4-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IW4

Chain ID: E

ChEMBL ID:

UniProt ID: P23827

Base Structure: X-ray

Registration Date: 2023-09-20

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3229087.360611
FMO2-HF: Nuclear repulsion	3132342.54118
FMO2-HF: Total energy	-96744.819432
FMO2-MP2: Total energy	-97026.664561

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(E:431:ILE)

Summations of interaction energy for fragment #1(E:431:ILE)

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.
-34.37	-23.312	34.59	-16.405	-29.245	-0.126

Interaction energy analysis for fragmet #1(E:431:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.087 / q_NPA : -0.050

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	E	433	GLY	0	-0.011	-0.007	3.502	0.148	2.062	0.016	-0.825	-1.106	0.003
4	E	434	GLY	0	-0.007	-0.003	2.811	-0.154	0.448	0.159	-0.264	-0.498	0.001
5	E	435	ARG	1	0.873	0.940	3.623	-1.326	-1.267	0.009	0.068	-0.136	0.000
6	E	436	ASN	0	0.062	0.017	5.639	0.440	0.440	0.000	0.000	0.000	0.000
7	E	437	ALA	0	0.016	0.014	6.245	-0.108	-0.108	0.000	0.000	0.000	0.000
8	E	438	GLU	-1	-0.957	-0.966	8.140	0.545	0.545	0.000	0.000	0.000	0.000
9	E	439	PRO	0	0.010	0.019	11.825	0.008	0.008	0.000	0.000	0.000	0.000
10	E	440	GLY	0	-0.015	-0.015	13.841	-0.025	-0.025	0.000	0.000	0.000	0.000
11	E	441	LEU	0	-0.014	-0.028	9.869	-0.034	-0.034	0.000	0.000	0.000	0.000
12	E	442	PHE	0	-0.027	-0.014	7.219	0.065	0.065	0.000	0.000	0.000	0.000
13	E	443	PRO	0	0.015	0.020	10.555	-0.015	-0.015	0.000	0.000	0.000	0.000
14	E	444	TRP	0	0.036	0.014	9.517	-0.042	-0.042	0.000	0.000	0.000	0.000
15	E	445	GLN	0	-0.030	-0.011	5.104	-0.010	-0.010	0.000	0.000	0.000	0.000
16	E	446	ALA	0	-0.018	-0.008	10.381	-0.007	-0.007	0.000	0.000	0.000	0.000
17	E	447	LEU	0	0.010	0.019	9.988	-0.039	-0.039	0.000	0.000	0.000	0.000
18	E	448	ILE	0	-0.008	-0.005	11.788	0.016	0.016	0.000	0.000	0.000	0.000
19	E	449	VAL	0	-0.027	-0.019	13.535	-0.047	-0.047	0.000	0.000	0.000	0.000
20	E	450	VAL	0	0.008	-0.022	16.039	0.023	0.023	0.000	0.000	0.000	0.000
21	E	451	GLU	-1	-0.925	-0.924	18.756	-0.103	-0.103	0.000	0.000	0.000	0.000
22	E	460	LYS	1	0.888	0.950	16.973	0.061	0.061	0.000	0.000	0.000	0.000
23	E	461	TRP	0	-0.039	-0.030	14.133	-0.019	-0.019	0.000	0.000	0.000	0.000
24	E	462	PHE	0	-0.011	-0.021	7.883	0.054	0.054	0.000	0.000	0.000	0.000
25	E	463	GLY	0	0.019	0.021	9.410	-0.118	-0.118	0.000	0.000	0.000	0.000
26	E	464	SER	0	0.003	-0.009	6.709	0.167	0.167	0.000	0.000	0.000	0.000
27	E	465	GLY	0	0.017	0.012	8.702	-0.035	-0.035	0.000	0.000	0.000	0.000
28	E	466	ALA	0	-0.032	-0.009	10.088	0.065	0.065	0.000	0.000	0.000	0.000
29	E	467	LEU	0	-0.001	0.023	12.452	-0.031	-0.031	0.000	0.000	0.000	0.000
30	E	468	LEU	0	0.012	0.019	15.792	0.018	0.018	0.000	0.000	0.000	0.000
31	E	469	SER	0	0.005	-0.009	18.300	0.000	0.000	0.000	0.000	0.000	0.000
32	E	470	ALA	0	0.048	0.014	20.147	0.004	0.004	0.000	0.000	0.000	0.000
33	E	471	SER	0	0.014	0.004	22.243	-0.002	-0.002	0.000	0.000	0.000	0.000
34	E	472	TRP	0	0.038	0.042	20.560	-0.011	-0.011	0.000	0.000	0.000	0.000
35	E	473	ILE	0	0.003	-0.004	14.496	0.018	0.018	0.000	0.000	0.000	0.000
36	E	474	LEU	0	-0.016	0.002	13.917	-0.019	-0.019	0.000	0.000	0.000	0.000
37	E	475	THR	0	0.021	-0.020	11.457	0.000	0.000	0.000	0.000	0.000	0.000
38	E	476	ALA	0	0.018	0.022	11.675	0.015	0.015	0.000	0.000	0.000	0.000
39	E	477	ALA	0	0.004	-0.007	13.336	-0.004	-0.004	0.000	0.000	0.000	0.000
40	E	478	HIS	0	-0.049	-0.021	11.392	-0.063	-0.063	0.000	0.000	0.000	0.000
41	E	479	VAL	0	0.014	0.018	11.393	-0.021	-0.021	0.000	0.000	0.000	0.000
42	E	480	LEU	0	-0.015	-0.004	14.610	0.015	0.015	0.000	0.000	0.000	0.000
43	E	481	ARG	1	0.938	0.979	18.041	0.196	0.196	0.000	0.000	0.000	0.000
44	E	482	SER	0	-0.014	-0.005	20.013	-0.017	-0.017	0.000	0.000	0.000	0.000
45	E	483	GLN	0	0.007	-0.001	17.051	0.000	0.000	0.000	0.000	0.000	0.000
46	E	484	ARG	1	0.950	0.984	22.426	0.084	0.084	0.000	0.000	0.000	0.000
47	E	485	ARG	1	0.847	0.915	25.670	0.107	0.107	0.000	0.000	0.000	0.000
48	E	486	ASP	-1	-0.843	-0.933	23.955	-0.171	-0.171	0.000	0.000	0.000	0.000
49	E	487	THR	0	0.029	0.021	24.095	-0.005	-0.005	0.000	0.000	0.000	0.000
50	E	488	THR	0	-0.024	-0.006	26.671	0.008	0.008	0.000	0.000	0.000	0.000
51	E	489	VAL	0	0.055	0.005	22.960	-0.014	-0.014	0.000	0.000	0.000	0.000
52	E	490	ILE	0	-0.024	0.002	25.358	0.011	0.011	0.000	0.000	0.000	0.000
53	E	491	PRO	0	0.047	0.020	22.651	-0.013	-0.013	0.000	0.000	0.000	0.000
54	E	492	VAL	0	-0.045	-0.018	20.217	0.002	0.002	0.000	0.000	0.000	0.000
55	E	493	SER	0	-0.017	-0.003	23.269	0.010	0.010	0.000	0.000	0.000	0.000
56	E	494	LYS	1	0.977	0.989	23.816	0.010	0.010	0.000	0.000	0.000	0.000
57	E	495	GLU	-1	-0.900	-0.966	23.910	-0.022	-0.022	0.000	0.000	0.000	0.000
58	E	496	HIS	0	-0.067	-0.027	23.257	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	497	VAL	0	0.033	0.015	18.282	-0.013	-0.013	0.000	0.000	0.000	0.000
60	E	498	THR	0	-0.052	-0.024	18.976	0.013	0.013	0.000	0.000	0.000	0.000
61	E	499	VAL	0	-0.012	-0.012	15.302	-0.011	-0.011	0.000	0.000	0.000	0.000
62	E	500	TYR	0	-0.058	-0.029	14.687	0.007	0.007	0.000	0.000	0.000	0.000
63	E	501	LEU	0	0.025	-0.014	14.463	0.011	0.011	0.000	0.000	0.000	0.000
64	E	502	GLY	0	0.024	0.027	14.536	-0.008	-0.008	0.000	0.000	0.000	0.000
65	E	503	LEU	0	-0.066	-0.022	12.557	-0.013	-0.013	0.000	0.000	0.000	0.000
66	E	504	HIS	0	0.007	-0.003	10.784	0.000	0.000	0.000	0.000	0.000	0.000
67	E	505	ASP	-1	-0.773	-0.880	10.284	0.450	0.450	0.000	0.000	0.000	0.000
68	E	506	VAL	0	0.042	0.015	12.314	-0.034	-0.034	0.000	0.000	0.000	0.000
69	E	507	ARG	1	0.804	0.886	14.868	-0.248	-0.248	0.000	0.000	0.000	0.000
70	E	508	ASP	-1	-0.793	-0.886	17.647	0.099	0.099	0.000	0.000	0.000	0.000
71	E	509	LYS	1	0.814	0.899	18.246	-0.131	-0.131	0.000	0.000	0.000	0.000
72	E	510	SER	0	0.009	-0.004	22.570	-0.007	-0.007	0.000	0.000	0.000	0.000
73	E	511	GLY	0	0.009	0.000	25.954	-0.008	-0.008	0.000	0.000	0.000	0.000
74	E	512	ALA	0	-0.025	0.005	25.803	0.007	0.007	0.000	0.000	0.000	0.000
75	E	513	VAL	0	-0.001	-0.015	21.440	0.003	0.003	0.000	0.000	0.000	0.000
76	E	514	ASN	0	-0.053	-0.042	19.207	0.003	0.003	0.000	0.000	0.000	0.000
77	E	515	SER	0	0.031	0.045	20.516	-0.005	-0.005	0.000	0.000	0.000	0.000
78	E	516	SER	0	0.073	0.052	20.797	-0.005	-0.005	0.000	0.000	0.000	0.000
79	E	517	ALA	0	0.029	0.026	21.448	0.006	0.006	0.000	0.000	0.000	0.000
80	E	518	ALA	0	0.013	0.001	23.151	-0.004	-0.004	0.000	0.000	0.000	0.000
81	E	519	ARG	1	0.893	0.942	24.345	-0.012	-0.012	0.000	0.000	0.000	0.000
82	E	520	VAL	0	0.017	0.011	20.879	0.003	0.003	0.000	0.000	0.000	0.000
83	E	521	VAL	0	-0.011	0.000	21.726	-0.003	-0.003	0.000	0.000	0.000	0.000
84	E	522	LEU	0	0.008	0.006	19.362	-0.001	-0.001	0.000	0.000	0.000	0.000
85	E	523	HIS	0	0.056	0.033	20.668	0.002	0.002	0.000	0.000	0.000	0.000
86	E	524	PRO	0	-0.053	-0.029	22.419	-0.010	-0.010	0.000	0.000	0.000	0.000
87	E	525	ASP	-1	-0.889	-0.953	24.546	-0.051	-0.051	0.000	0.000	0.000	0.000
88	E	526	PHE	0	-0.082	-0.024	17.931	-0.009	-0.009	0.000	0.000	0.000	0.000
89	E	527	ASN	0	-0.007	-0.001	21.618	-0.011	-0.011	0.000	0.000	0.000	0.000
90	E	528	ILE	0	-0.014	-0.012	21.116	-0.014	-0.014	0.000	0.000	0.000	0.000
91	E	529	GLN	0	-0.056	-0.030	21.619	-0.014	-0.014	0.000	0.000	0.000	0.000
92	E	530	ASN	0	0.022	0.004	20.649	-0.009	-0.009	0.000	0.000	0.000	0.000
93	E	531	TYR	0	0.012	0.011	16.257	-0.015	-0.015	0.000	0.000	0.000	0.000
94	E	532	ASN	0	0.054	0.037	17.606	0.010	0.010	0.000	0.000	0.000	0.000
95	E	533	HIS	0	0.091	0.068	19.699	0.002	0.002	0.000	0.000	0.000	0.000
96	E	534	ASP	-1	-0.738	-0.828	13.886	-0.211	-0.211	0.000	0.000	0.000	0.000
97	E	535	ILE	0	-0.045	-0.011	14.930	0.001	0.001	0.000	0.000	0.000	0.000
98	E	536	ALA	0	-0.007	-0.002	16.307	-0.005	-0.005	0.000	0.000	0.000	0.000
99	E	537	LEU	0	-0.007	-0.008	16.980	0.015	0.015	0.000	0.000	0.000	0.000
100	E	538	VAL	0	0.001	-0.003	17.546	-0.014	-0.014	0.000	0.000	0.000	0.000
101	E	539	GLN	0	-0.004	0.011	19.974	0.009	0.009	0.000	0.000	0.000	0.000
102	E	540	LEU	0	-0.017	-0.024	19.007	-0.007	-0.007	0.000	0.000	0.000	0.000
103	E	541	GLN	0	-0.035	-0.026	22.871	0.001	0.001	0.000	0.000	0.000	0.000
104	E	542	GLU	-1	-0.938	-0.966	25.035	0.048	0.048	0.000	0.000	0.000	0.000
105	E	543	PRO	0	-0.046	-0.023	23.971	0.007	0.007	0.000	0.000	0.000	0.000
106	E	544	VAL	0	0.008	0.016	19.597	0.002	0.002	0.000	0.000	0.000	0.000
107	E	545	PRO	0	-0.017	-0.008	22.864	0.000	0.000	0.000	0.000	0.000	0.000
108	E	546	LEU	0	0.008	-0.009	21.551	0.011	0.011	0.000	0.000	0.000	0.000
109	E	547	GLY	0	-0.004	-0.007	20.881	-0.011	-0.011	0.000	0.000	0.000	0.000
110	E	548	PRO	0	-0.025	-0.020	19.670	0.010	0.010	0.000	0.000	0.000	0.000
111	E	549	HIS	0	0.018	0.004	15.801	0.036	0.036	0.000	0.000	0.000	0.000
112	E	550	VAL	0	-0.012	0.007	15.772	0.012	0.012	0.000	0.000	0.000	0.000
113	E	551	MET	0	0.004	0.002	16.679	-0.028	-0.028	0.000	0.000	0.000	0.000
114	E	552	PRO	0	0.020	0.009	16.345	0.016	0.016	0.000	0.000	0.000	0.000
115	E	553	VAL	0	-0.027	-0.012	12.969	0.019	0.019	0.000	0.000	0.000	0.000
116	E	554	CYS	0	-0.061	-0.026	16.167	-0.025	-0.025	0.000	0.000	0.000	0.000
117	E	555	LEU	0	0.052	0.020	17.326	0.016	0.016	0.000	0.000	0.000	0.000
118	E	556	PRO	0	-0.013	-0.008	17.284	0.000	0.000	0.000	0.000	0.000	0.000
119	E	557	ARG	1	0.895	0.941	19.906	-0.089	-0.089	0.000	0.000	0.000	0.000
120	E	558	LEU	0	0.006	0.025	22.453	-0.007	-0.007	0.000	0.000	0.000	0.000
121	E	559	GLU	-1	-0.880	-0.956	24.118	0.029	0.029	0.000	0.000	0.000	0.000
122	E	560	PRO	0	-0.038	-0.032	25.459	0.003	0.003	0.000	0.000	0.000	0.000
123	E	561	GLU	-1	-0.898	-0.956	22.199	0.067	0.067	0.000	0.000	0.000	0.000
124	E	562	GLY	0	-0.030	0.015	20.137	-0.002	-0.002	0.000	0.000	0.000	0.000
125	E	563	PRO	0	0.015	-0.003	14.665	-0.009	-0.009	0.000	0.000	0.000	0.000
126	E	564	ALA	0	0.036	0.010	17.597	-0.013	-0.013	0.000	0.000	0.000	0.000
127	E	565	PRO	0	0.021	0.002	17.497	0.022	0.022	0.000	0.000	0.000	0.000
128	E	566	HIS	0	-0.029	-0.020	16.756	0.007	0.007	0.000	0.000	0.000	0.000
129	E	567	MET	0	-0.029	0.005	16.106	0.018	0.018	0.000	0.000	0.000	0.000
130	E	568	LEU	0	-0.032	-0.030	12.098	0.024	0.024	0.000	0.000	0.000	0.000
131	E	569	GLY	0	0.046	0.015	10.459	-0.044	-0.044	0.000	0.000	0.000	0.000
132	E	570	LEU	0	-0.101	-0.043	7.135	0.107	0.107	0.000	0.000	0.000	0.000
133	E	571	VAL	0	0.016	0.008	2.569	-1.084	-0.345	0.317	-0.230	-0.827	0.002
134	E	572	ALA	0	0.026	0.010	2.662	-1.022	0.682	0.631	-0.887	-1.449	-0.005
135	E	573	GLY	0	-0.006	-0.016	2.418	-2.257	-1.507	2.916	-1.033	-2.633	-0.006
136	E	574	TRP	0	-0.031	-0.022	3.065	1.844	1.768	0.233	0.750	-0.907	-0.004
137	E	575	GLY	0	0.043	0.044	3.034	-0.366	0.302	0.097	-0.271	-0.494	0.001
138	E	576	ILE	0	0.024	0.010	2.670	0.720	1.912	0.667	-0.719	-1.140	0.001
139	E	577	SER	0	0.028	0.011	1.814	-6.476	-11.942	12.209	-4.097	-2.646	-0.031
140	E	578	ASN	0	-0.032	-0.010	4.355	0.669	0.900	0.000	-0.038	-0.192	0.000
141	E	594	LEU	0	-0.059	-0.053	6.321	-0.144	-0.144	0.000	0.000	0.000	0.000
142	E	595	SER	0	-0.053	-0.021	5.019	-0.011	-0.011	0.000	0.000	0.000	0.000
143	E	596	ASP	-1	-0.883	-0.934	6.964	0.219	0.219	0.000	0.000	0.000	0.000
144	E	597	VAL	0	-0.060	-0.031	8.406	-0.040	-0.040	0.000	0.000	0.000	0.000
145	E	598	LEU	0	-0.037	0.007	4.942	0.511	0.511	0.000	0.000	0.000	0.000
146	E	599	GLN	0	0.015	0.009	2.431	-1.642	-0.701	0.903	-0.470	-1.374	0.000
147	E	600	TYR	0	0.038	0.008	2.591	-2.615	-0.686	1.432	-1.046	-2.315	-0.014
148	E	601	VAL	0	0.010	0.004	2.317	-1.404	-0.808	2.973	-0.671	-2.897	0.001
149	E	602	LYS	1	0.937	0.974	3.785	-1.019	-0.888	0.006	0.022	-0.158	0.000
150	E	603	LEU	0	0.006	0.004	5.275	-0.097	-0.097	0.000	0.000	0.000	0.000
151	E	604	PRO	0	0.001	0.014	8.678	-0.004	-0.004	0.000	0.000	0.000	0.000
152	E	605	VAL	0	0.033	0.020	11.857	-0.016	-0.016	0.000	0.000	0.000	0.000
153	E	606	VAL	0	-0.004	0.003	13.214	-0.010	-0.010	0.000	0.000	0.000	0.000
154	E	607	PRO	0	-0.001	-0.005	15.848	-0.008	-0.008	0.000	0.000	0.000	0.000
155	E	608	HIS	0	0.031	0.013	18.960	-0.016	-0.016	0.000	0.000	0.000	0.000
156	E	609	ALA	0	0.017	0.015	20.203	-0.015	-0.015	0.000	0.000	0.000	0.000
157	E	610	GLU	-1	-0.860	-0.919	18.309	-0.081	-0.081	0.000	0.000	0.000	0.000
158	E	611	CYS	0	0.001	0.022	12.545	-0.056	-0.056	0.000	0.000	0.000	0.000
159	E	612	LYS	1	0.970	0.973	17.955	0.033	0.033	0.000	0.000	0.000	0.000
160	E	613	THR	0	0.004	-0.018	20.956	-0.013	-0.013	0.000	0.000	0.000	0.000
161	E	614	SER	0	-0.024	0.000	16.875	-0.022	-0.022	0.000	0.000	0.000	0.000
162	E	615	TYR	0	-0.096	-0.091	12.514	-0.053	-0.053	0.000	0.000	0.000	0.000
163	E	616	GLU	-1	-0.926	-0.967	19.328	-0.087	-0.087	0.000	0.000	0.000	0.000
164	E	617	SER	0	-0.080	-0.035	21.326	0.004	0.004	0.000	0.000	0.000	0.000
165	E	618	ARG	1	0.833	0.917	15.120	0.382	0.382	0.000	0.000	0.000	0.000
166	E	619	SER	0	-0.022	-0.031	18.733	-0.029	-0.029	0.000	0.000	0.000	0.000
167	E	620	GLY	0	0.003	0.030	21.366	0.008	0.008	0.000	0.000	0.000	0.000
168	E	621	ASN	0	-0.004	-0.007	24.732	0.005	0.005	0.000	0.000	0.000	0.000
169	E	622	TYR	0	-0.042	-0.022	23.786	-0.006	-0.006	0.000	0.000	0.000	0.000
170	E	623	SER	0	0.034	0.036	20.625	-0.004	-0.004	0.000	0.000	0.000	0.000
171	E	624	VAL	0	0.033	-0.005	17.131	-0.009	-0.009	0.000	0.000	0.000	0.000
172	E	625	THR	0	-0.040	-0.040	19.781	0.015	0.015	0.000	0.000	0.000	0.000
173	E	626	GLU	-1	-0.892	-0.962	20.484	-0.015	-0.015	0.000	0.000	0.000	0.000
174	E	627	ASN	0	-0.030	-0.002	19.740	0.025	0.025	0.000	0.000	0.000	0.000
175	E	628	MET	0	-0.037	0.016	15.581	-0.007	-0.007	0.000	0.000	0.000	0.000
176	E	629	PHE	0	-0.036	-0.013	11.197	0.009	0.009	0.000	0.000	0.000	0.000
177	E	631	ALA	0	-0.005	-0.005	8.901	0.048	0.048	0.000	0.000	0.000	0.000
178	E	632	GLY	0	0.047	0.020	8.692	-0.037	-0.037	0.000	0.000	0.000	0.000
179	E	633	TYR	0	-0.052	-0.039	9.216	-0.013	-0.013	0.000	0.000	0.000	0.000
180	E	634	TYR	0	0.015	0.020	11.803	-0.054	-0.054	0.000	0.000	0.000	0.000
181	E	635	GLU	-1	-0.958	-0.990	14.871	-0.015	-0.015	0.000	0.000	0.000	0.000
182	E	636	GLY	0	0.035	0.033	10.928	-0.032	-0.032	0.000	0.000	0.000	0.000
183	E	637	GLY	0	-0.079	-0.043	9.278	0.103	0.103	0.000	0.000	0.000	0.000
184	E	638	LYS	1	0.861	0.926	5.391	-0.440	-0.440	0.000	0.000	0.000	0.000
185	E	639	ASP	-1	-0.800	-0.898	4.288	-0.594	-0.362	-0.001	-0.033	-0.199	0.000
186	E	640	THR	0	-0.057	-0.020	2.339	-3.366	-0.724	2.567	-2.262	-2.947	-0.010
187	E	641	CYS	0	-0.025	-0.017	3.348	0.075	0.457	0.016	0.188	-0.587	0.000
188	E	642	LEU	0	0.014	-0.013	4.725	-0.175	-0.029	-0.001	-0.005	-0.139	0.000
189	E	643	GLY	0	0.031	0.014	5.622	-0.217	-0.217	0.000	0.000	0.000	0.000
190	E	644	ASP	-1	-0.784	-0.898	2.063	-15.199	-13.591	9.443	-4.570	-6.481	-0.065
191	E	645	SER	0	0.012	-0.041	4.542	0.506	0.580	-0.001	-0.010	-0.063	0.000
192	E	646	GLY	0	-0.030	-0.015	7.723	0.064	0.064	0.000	0.000	0.000	0.000
193	E	647	GLY	0	0.005	0.009	5.353	0.095	0.095	0.000	0.000	0.000	0.000
194	E	648	ALA	0	-0.016	-0.012	6.435	0.032	0.032	0.000	0.000	0.000	0.000
195	E	649	PHE	0	-0.009	0.003	7.117	0.148	0.148	0.000	0.000	0.000	0.000
196	E	650	VAL	0	-0.025	-0.010	8.350	-0.123	-0.123	0.000	0.000	0.000	0.000
197	E	651	ILE	0	0.031	-0.005	10.782	0.063	0.063	0.000	0.000	0.000	0.000
198	E	652	PHE	0	-0.066	-0.019	13.609	-0.027	-0.027	0.000	0.000	0.000	0.000
199	E	653	ASP	-1	-0.866	-0.936	16.132	0.140	0.140	0.000	0.000	0.000	0.000
200	E	654	ASP	-1	-0.880	-0.946	19.565	0.180	0.180	0.000	0.000	0.000	0.000
201	E	655	LEU	0	-0.044	-0.013	22.299	-0.006	-0.006	0.000	0.000	0.000	0.000
202	E	656	SER	0	-0.046	-0.026	21.687	-0.005	-0.005	0.000	0.000	0.000	0.000
203	E	657	GLN	0	-0.056	-0.043	21.864	0.005	0.005	0.000	0.000	0.000	0.000
204	E	658	ARG	1	0.945	0.970	19.440	-0.147	-0.147	0.000	0.000	0.000	0.000
205	E	659	TRP	0	0.030	0.024	12.317	0.018	0.018	0.000	0.000	0.000	0.000
206	E	660	VAL	0	-0.021	-0.004	15.093	-0.023	-0.023	0.000	0.000	0.000	0.000
207	E	661	VAL	0	0.016	-0.002	11.875	0.039	0.039	0.000	0.000	0.000	0.000
208	E	662	GLN	0	-0.024	-0.018	12.358	-0.067	-0.067	0.000	0.000	0.000	0.000
209	E	663	GLY	0	0.016	-0.014	11.661	-0.045	-0.045	0.000	0.000	0.000	0.000
210	E	664	LEU	0	-0.037	0.007	9.461	0.068	0.068	0.000	0.000	0.000	0.000
211	E	665	VAL	0	-0.016	0.016	4.681	-0.047	0.013	-0.001	-0.002	-0.057	0.000
212	E	666	SER	0	-0.012	-0.013	8.031	-0.077	-0.077	0.000	0.000	0.000	0.000
213	E	667	TRP	0	0.013	-0.012	11.027	-0.078	-0.078	0.000	0.000	0.000	0.000
214	E	668	GLY	0	0.082	0.036	10.672	0.040	0.040	0.000	0.000	0.000	0.000
215	E	669	GLY	0	-0.005	-0.003	11.625	0.000	0.000	0.000	0.000	0.000	0.000
216	E	670	PRO	0	-0.004	-0.018	10.178	-0.109	-0.109	0.000	0.000	0.000	0.000
217	E	671	GLU	-1	-0.934	-0.965	10.080	-0.623	-0.623	0.000	0.000	0.000	0.000
218	E	672	GLU	-1	-0.885	-0.914	11.903	-0.396	-0.396	0.000	0.000	0.000	0.000
219	E	674	GLY	0	0.045	0.038	8.297	-0.142	-0.142	0.000	0.000	0.000	0.000
220	E	675	SER	0	-0.097	-0.054	8.833	0.192	0.192	0.000	0.000	0.000	0.000
221	E	676	LYS	1	0.911	0.937	12.575	0.439	0.439	0.000	0.000	0.000	0.000
222	E	677	GLN	0	0.034	0.042	14.618	0.024	0.024	0.000	0.000	0.000	0.000
223	E	678	VAL	0	0.010	0.003	11.190	0.014	0.014	0.000	0.000	0.000	0.000
224	E	679	TYR	0	0.010	0.001	10.940	-0.002	-0.002	0.000	0.000	0.000	0.000
225	E	680	GLY	0	0.078	0.081	8.221	-0.075	-0.075	0.000	0.000	0.000	0.000
226	E	681	VAL	0	0.008	-0.009	9.250	0.130	0.130	0.000	0.000	0.000	0.000
227	E	682	TYR	0	-0.007	-0.014	5.257	-0.103	-0.103	0.000	0.000	0.000	0.000
228	E	683	THR	0	-0.015	-0.023	11.539	-0.007	-0.007	0.000	0.000	0.000	0.000
229	E	684	LYS	1	0.918	0.960	13.784	0.008	0.008	0.000	0.000	0.000	0.000
230	E	685	VAL	0	0.037	0.012	14.065	-0.012	-0.012	0.000	0.000	0.000	0.000
231	E	686	SER	0	-0.032	-0.008	16.807	-0.011	-0.011	0.000	0.000	0.000	0.000
232	E	687	ASN	0	0.029	0.005	19.766	0.007	0.007	0.000	0.000	0.000	0.000
233	E	688	TYR	0	-0.060	-0.068	18.654	-0.011	-0.011	0.000	0.000	0.000	0.000
234	E	689	VAL	0	-0.014	-0.006	20.396	-0.001	-0.001	0.000	0.000	0.000	0.000
235	E	690	ASP	-1	-0.827	-0.908	22.259	0.036	0.036	0.000	0.000	0.000	0.000
236	E	691	TRP	0	-0.025	-0.019	20.340	-0.002	-0.002	0.000	0.000	0.000	0.000
237	E	692	VAL	0	-0.028	-0.030	19.439	-0.002	-0.002	0.000	0.000	0.000	0.000
238	E	693	TRP	0	-0.030	-0.012	22.695	0.005	0.005	0.000	0.000	0.000	0.000
239	E	694	GLU	-1	-0.908	-0.957	25.278	0.023	0.023	0.000	0.000	0.000	0.000
240	E	695	GLN	0	-0.057	-0.021	24.240	-0.005	-0.005	0.000	0.000	0.000	0.000
241	E	696	MET	0	-0.068	-0.047	21.371	-0.001	-0.001	0.000	0.000	0.000	0.000
242	E	697	GLY	0	-0.014	-0.001	25.718	0.004	0.004	0.000	0.000	0.000	0.000
243	E	698	LEU	0	-0.052	-0.011	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
244	E	699	PRO	0	-0.005	-0.003	31.108	0.001	0.001	0.000	0.000	0.000	0.000
245	E	700	GLN	0	0.039	-0.007	31.607	0.000	0.000	0.000	0.000	0.000	0.000
246	E	701	SER	0	-0.028	-0.005	34.333	-0.003	-0.003	0.000	0.000	0.000	0.000
247	E	702	VAL	0	-0.008	-0.006	33.495	-0.002	-0.002	0.000	0.000	0.000	0.000
248	E	703	VAL	0	-0.041	-0.018	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
249	E	704	GLU	-1	-0.990	-0.973	32.531	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:431:ILE)