FMO DATABASE

FMODB ID: 3929L

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	OptAll
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	-3233221.938424
FMO2-HF: Nuclear repulsion	3136475.060362
FMO2-HF: Total energy	-96746.878062
FMO2-MP2: Total energy	-97028.680812

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.
-31.956	-16.355	23.963	-13.408	-26.155	-0.108

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 : -0.039 / q_NPA : -0.023

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	0.019	0.009	3.732	0.175	1.749	0.009	-0.636	-0.947	0.002
4	E	434	GLY	0	-0.011	-0.007	2.354	-0.335	0.249	1.257	-0.857	-0.984	0.002
5	E	435	ARG	1	0.812	0.900	3.242	-0.826	-1.341	0.018	0.718	-0.221	0.000
6	E	436	ASN	0	0.033	0.006	4.764	0.117	0.191	-0.001	-0.002	-0.071	0.000
7	E	437	ALA	0	0.018	0.004	6.304	-0.089	-0.089	0.000	0.000	0.000	0.000
8	E	438	GLU	-1	-0.774	-0.866	7.992	0.493	0.493	0.000	0.000	0.000	0.000
9	E	439	PRO	0	0.001	0.004	11.821	-0.020	-0.020	0.000	0.000	0.000	0.000
10	E	440	GLY	0	-0.028	-0.006	13.826	-0.017	-0.017	0.000	0.000	0.000	0.000
11	E	441	LEU	0	-0.027	-0.032	10.700	-0.022	-0.022	0.000	0.000	0.000	0.000
12	E	442	PHE	0	0.007	-0.004	7.177	0.034	0.034	0.000	0.000	0.000	0.000
13	E	443	PRO	0	0.008	0.023	10.734	-0.026	-0.026	0.000	0.000	0.000	0.000
14	E	444	TRP	0	0.048	0.028	8.913	-0.031	-0.031	0.000	0.000	0.000	0.000
15	E	445	GLN	0	-0.052	-0.027	5.510	0.028	0.028	0.000	0.000	0.000	0.000
16	E	446	ALA	0	-0.008	-0.008	10.561	0.007	0.007	0.000	0.000	0.000	0.000
17	E	447	LEU	0	-0.020	0.001	9.588	-0.037	-0.037	0.000	0.000	0.000	0.000
18	E	448	ILE	0	0.001	-0.001	12.022	0.027	0.027	0.000	0.000	0.000	0.000
19	E	449	VAL	0	-0.019	-0.025	13.939	-0.037	-0.037	0.000	0.000	0.000	0.000
20	E	450	VAL	0	0.018	-0.002	16.292	0.017	0.017	0.000	0.000	0.000	0.000
21	E	451	GLU	-1	-0.925	-0.941	18.806	-0.085	-0.085	0.000	0.000	0.000	0.000
22	E	460	LYS	1	0.891	0.954	17.219	0.049	0.049	0.000	0.000	0.000	0.000
23	E	461	TRP	0	-0.031	-0.028	14.321	-0.001	-0.001	0.000	0.000	0.000	0.000
24	E	462	PHE	0	-0.026	-0.029	8.231	0.040	0.040	0.000	0.000	0.000	0.000
25	E	463	GLY	0	0.027	0.021	10.011	-0.087	-0.087	0.000	0.000	0.000	0.000
26	E	464	SER	0	0.017	0.014	6.807	0.136	0.136	0.000	0.000	0.000	0.000
27	E	465	GLY	0	0.018	0.014	8.914	-0.015	-0.015	0.000	0.000	0.000	0.000
28	E	466	ALA	0	-0.024	-0.003	10.298	0.048	0.048	0.000	0.000	0.000	0.000
29	E	467	LEU	0	-0.017	-0.002	12.449	-0.019	-0.019	0.000	0.000	0.000	0.000
30	E	468	LEU	0	0.014	0.004	15.890	0.014	0.014	0.000	0.000	0.000	0.000
31	E	469	SER	0	-0.006	-0.021	18.590	0.003	0.003	0.000	0.000	0.000	0.000
32	E	470	ALA	0	0.052	0.023	20.591	-0.002	-0.002	0.000	0.000	0.000	0.000
33	E	471	SER	0	0.008	0.008	22.466	-0.001	-0.001	0.000	0.000	0.000	0.000
34	E	472	TRP	0	0.023	0.031	20.980	-0.010	-0.010	0.000	0.000	0.000	0.000
35	E	473	ILE	0	0.011	0.009	14.706	0.014	0.014	0.000	0.000	0.000	0.000
36	E	474	LEU	0	0.004	0.013	14.514	-0.011	-0.011	0.000	0.000	0.000	0.000
37	E	475	THR	0	0.005	-0.020	11.692	-0.006	-0.006	0.000	0.000	0.000	0.000
38	E	476	ALA	0	0.032	0.028	11.945	0.019	0.019	0.000	0.000	0.000	0.000
39	E	477	ALA	0	-0.018	-0.008	13.700	0.003	0.003	0.000	0.000	0.000	0.000
40	E	478	HIS	0	-0.036	-0.052	11.714	-0.053	-0.053	0.000	0.000	0.000	0.000
41	E	479	VAL	0	-0.004	0.013	11.774	-0.007	-0.007	0.000	0.000	0.000	0.000
42	E	480	LEU	0	0.017	0.014	15.023	0.022	0.022	0.000	0.000	0.000	0.000
43	E	481	ARG	1	0.853	0.931	18.492	0.194	0.194	0.000	0.000	0.000	0.000
44	E	482	SER	0	-0.038	-0.023	20.529	-0.010	-0.010	0.000	0.000	0.000	0.000
45	E	483	GLN	0	0.026	0.010	17.201	-0.007	-0.007	0.000	0.000	0.000	0.000
46	E	484	ARG	1	0.941	0.976	22.344	0.081	0.081	0.000	0.000	0.000	0.000
47	E	485	ARG	1	0.854	0.903	25.573	0.102	0.102	0.000	0.000	0.000	0.000
48	E	486	ASP	-1	-0.847	-0.902	23.169	-0.162	-0.162	0.000	0.000	0.000	0.000
49	E	487	THR	0	0.051	0.034	24.232	-0.005	-0.005	0.000	0.000	0.000	0.000
50	E	488	THR	0	-0.019	-0.008	26.569	0.006	0.006	0.000	0.000	0.000	0.000
51	E	489	VAL	0	0.030	0.009	23.489	-0.012	-0.012	0.000	0.000	0.000	0.000
52	E	490	ILE	0	-0.001	0.010	25.629	0.010	0.010	0.000	0.000	0.000	0.000
53	E	491	PRO	0	0.056	0.026	23.177	-0.012	-0.012	0.000	0.000	0.000	0.000
54	E	492	VAL	0	-0.046	-0.017	20.971	0.004	0.004	0.000	0.000	0.000	0.000
55	E	493	SER	0	-0.032	-0.033	23.806	0.005	0.005	0.000	0.000	0.000	0.000
56	E	494	LYS	1	0.902	0.940	24.436	0.020	0.020	0.000	0.000	0.000	0.000
57	E	495	GLU	-1	-0.794	-0.877	24.761	-0.030	-0.030	0.000	0.000	0.000	0.000
58	E	496	HIS	0	-0.077	-0.039	23.740	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	497	VAL	0	0.023	0.011	18.894	-0.012	-0.012	0.000	0.000	0.000	0.000
60	E	498	THR	0	-0.011	0.000	19.616	0.009	0.009	0.000	0.000	0.000	0.000
61	E	499	VAL	0	-0.023	-0.019	15.554	-0.013	-0.013	0.000	0.000	0.000	0.000
62	E	500	TYR	0	-0.075	-0.054	14.706	0.011	0.011	0.000	0.000	0.000	0.000
63	E	501	LEU	0	0.020	-0.008	14.564	-0.004	-0.004	0.000	0.000	0.000	0.000
64	E	502	GLY	0	0.027	0.015	14.626	-0.004	-0.004	0.000	0.000	0.000	0.000
65	E	503	LEU	0	-0.086	-0.024	12.120	0.002	0.002	0.000	0.000	0.000	0.000
66	E	504	HIS	0	0.013	0.002	10.223	-0.020	-0.020	0.000	0.000	0.000	0.000
67	E	505	ASP	-1	-0.757	-0.852	10.140	0.424	0.424	0.000	0.000	0.000	0.000
68	E	506	VAL	0	-0.009	-0.009	12.429	-0.054	-0.054	0.000	0.000	0.000	0.000
69	E	507	ARG	1	0.745	0.833	14.110	-0.242	-0.242	0.000	0.000	0.000	0.000
70	E	508	ASP	-1	-0.750	-0.839	17.844	0.068	0.068	0.000	0.000	0.000	0.000
71	E	509	LYS	1	0.789	0.886	18.493	-0.088	-0.088	0.000	0.000	0.000	0.000
72	E	510	SER	0	0.002	-0.006	22.693	-0.006	-0.006	0.000	0.000	0.000	0.000
73	E	511	GLY	0	0.005	-0.005	25.914	-0.006	-0.006	0.000	0.000	0.000	0.000
74	E	512	ALA	0	-0.021	0.003	26.036	0.004	0.004	0.000	0.000	0.000	0.000
75	E	513	VAL	0	0.011	-0.004	21.386	0.005	0.005	0.000	0.000	0.000	0.000
76	E	514	ASN	0	-0.010	-0.002	18.605	-0.002	-0.002	0.000	0.000	0.000	0.000
77	E	515	SER	0	0.019	0.004	20.947	-0.004	-0.004	0.000	0.000	0.000	0.000
78	E	516	SER	0	0.022	0.015	21.445	-0.006	-0.006	0.000	0.000	0.000	0.000
79	E	517	ALA	0	0.030	0.024	21.996	0.005	0.005	0.000	0.000	0.000	0.000
80	E	518	ALA	0	-0.010	0.001	23.598	-0.001	-0.001	0.000	0.000	0.000	0.000
81	E	519	ARG	1	0.844	0.913	24.907	0.007	0.007	0.000	0.000	0.000	0.000
82	E	520	VAL	0	0.018	0.005	21.098	0.001	0.001	0.000	0.000	0.000	0.000
83	E	521	VAL	0	-0.023	-0.009	22.041	0.000	0.000	0.000	0.000	0.000	0.000
84	E	522	LEU	0	0.019	0.006	19.866	-0.003	-0.003	0.000	0.000	0.000	0.000
85	E	523	HIS	0	0.061	0.034	21.031	0.005	0.005	0.000	0.000	0.000	0.000
86	E	524	PRO	0	-0.055	-0.033	22.809	-0.008	-0.008	0.000	0.000	0.000	0.000
87	E	525	ASP	-1	-0.886	-0.942	25.142	-0.064	-0.064	0.000	0.000	0.000	0.000
88	E	526	PHE	0	-0.048	-0.016	18.593	-0.008	-0.008	0.000	0.000	0.000	0.000
89	E	527	ASN	0	0.018	0.007	22.631	-0.012	-0.012	0.000	0.000	0.000	0.000
90	E	528	ILE	0	-0.024	-0.025	21.595	-0.014	-0.014	0.000	0.000	0.000	0.000
91	E	529	GLN	0	-0.051	-0.022	21.610	-0.012	-0.012	0.000	0.000	0.000	0.000
92	E	530	ASN	0	-0.010	-0.013	20.693	-0.005	-0.005	0.000	0.000	0.000	0.000
93	E	531	TYR	0	0.028	0.019	16.823	-0.018	-0.018	0.000	0.000	0.000	0.000
94	E	532	ASN	0	0.063	0.046	18.210	0.008	0.008	0.000	0.000	0.000	0.000
95	E	533	HIS	0	0.035	0.035	19.775	-0.001	-0.001	0.000	0.000	0.000	0.000
96	E	534	ASP	-1	-0.718	-0.807	14.391	-0.250	-0.250	0.000	0.000	0.000	0.000
97	E	535	ILE	0	-0.064	-0.020	15.293	-0.008	-0.008	0.000	0.000	0.000	0.000
98	E	536	ALA	0	-0.011	-0.005	16.595	0.004	0.004	0.000	0.000	0.000	0.000
99	E	537	LEU	0	-0.005	0.004	17.192	0.006	0.006	0.000	0.000	0.000	0.000
100	E	538	VAL	0	-0.012	-0.012	18.405	-0.009	-0.009	0.000	0.000	0.000	0.000
101	E	539	GLN	0	0.015	0.025	20.424	0.007	0.007	0.000	0.000	0.000	0.000
102	E	540	LEU	0	-0.030	-0.031	19.527	-0.005	-0.005	0.000	0.000	0.000	0.000
103	E	541	GLN	0	-0.066	-0.036	23.401	0.002	0.002	0.000	0.000	0.000	0.000
104	E	542	GLU	-1	-0.884	-0.937	25.380	0.029	0.029	0.000	0.000	0.000	0.000
105	E	543	PRO	0	-0.045	-0.006	24.168	0.002	0.002	0.000	0.000	0.000	0.000
106	E	544	VAL	0	0.013	0.008	19.462	0.004	0.004	0.000	0.000	0.000	0.000
107	E	545	PRO	0	-0.024	-0.013	22.802	0.001	0.001	0.000	0.000	0.000	0.000
108	E	546	LEU	0	0.027	0.000	21.811	0.007	0.007	0.000	0.000	0.000	0.000
109	E	547	GLY	0	-0.007	-0.011	21.091	-0.006	-0.006	0.000	0.000	0.000	0.000
110	E	548	PRO	0	-0.046	-0.022	19.546	0.006	0.006	0.000	0.000	0.000	0.000
111	E	549	HIS	0	0.036	0.014	15.678	0.021	0.021	0.000	0.000	0.000	0.000
112	E	550	VAL	0	-0.004	-0.002	15.734	0.005	0.005	0.000	0.000	0.000	0.000
113	E	551	MET	0	-0.008	-0.006	16.819	-0.019	-0.019	0.000	0.000	0.000	0.000
114	E	552	PRO	0	-0.013	0.005	16.290	0.012	0.012	0.000	0.000	0.000	0.000
115	E	553	VAL	0	-0.023	-0.006	13.098	0.014	0.014	0.000	0.000	0.000	0.000
116	E	554	CYS	0	-0.053	-0.024	16.361	-0.018	-0.018	0.000	0.000	0.000	0.000
117	E	555	LEU	0	0.067	0.030	17.359	0.008	0.008	0.000	0.000	0.000	0.000
118	E	556	PRO	0	-0.034	-0.021	17.542	0.002	0.002	0.000	0.000	0.000	0.000
119	E	557	ARG	1	0.851	0.918	20.237	-0.052	-0.052	0.000	0.000	0.000	0.000
120	E	558	LEU	0	-0.003	0.012	22.588	-0.004	-0.004	0.000	0.000	0.000	0.000
121	E	559	GLU	-1	-0.841	-0.922	24.105	0.013	0.013	0.000	0.000	0.000	0.000
122	E	560	PRO	0	-0.015	-0.019	25.645	0.005	0.005	0.000	0.000	0.000	0.000
123	E	561	GLU	-1	-0.875	-0.929	22.209	0.035	0.035	0.000	0.000	0.000	0.000
124	E	562	GLY	0	0.009	0.026	20.073	-0.004	-0.004	0.000	0.000	0.000	0.000
125	E	563	PRO	0	0.005	0.001	14.898	-0.009	-0.009	0.000	0.000	0.000	0.000
126	E	564	ALA	0	0.046	0.023	17.886	-0.012	-0.012	0.000	0.000	0.000	0.000
127	E	565	PRO	0	0.012	-0.006	17.823	0.016	0.016	0.000	0.000	0.000	0.000
128	E	566	HIS	0	-0.024	-0.026	16.906	0.010	0.010	0.000	0.000	0.000	0.000
129	E	567	MET	0	-0.050	-0.005	16.411	0.018	0.018	0.000	0.000	0.000	0.000
130	E	568	LEU	0	-0.021	-0.020	12.192	0.018	0.018	0.000	0.000	0.000	0.000
131	E	569	GLY	0	0.045	0.023	10.708	-0.043	-0.043	0.000	0.000	0.000	0.000
132	E	570	LEU	0	-0.102	-0.043	7.169	0.090	0.090	0.000	0.000	0.000	0.000
133	E	571	VAL	0	0.028	0.014	3.134	-0.714	-0.244	0.050	-0.116	-0.404	0.001
134	E	572	ALA	0	0.008	0.001	2.921	-0.510	0.718	0.418	-0.616	-1.030	-0.002
135	E	573	GLY	0	0.008	0.010	2.736	-1.695	-0.790	0.541	-0.170	-1.276	-0.003
136	E	574	TRP	0	0.005	0.000	3.514	0.279	0.931	0.074	-0.123	-0.603	-0.001
137	E	575	GLY	0	0.013	0.021	2.994	-0.132	0.533	0.115	-0.282	-0.498	0.001
138	E	576	ILE	0	-0.015	-0.015	3.287	1.241	2.076	0.182	-0.277	-0.740	0.001
139	E	577	SER	0	0.039	0.009	2.041	-6.260	-6.624	5.239	-2.429	-2.446	-0.023
140	E	578	ASN	0	-0.045	-0.026	4.382	0.373	0.586	0.000	-0.022	-0.190	0.000
141	E	594	LEU	0	-0.029	-0.011	6.080	-0.219	-0.219	0.000	0.000	0.000	0.000
142	E	595	SER	0	-0.074	-0.041	5.305	-0.042	-0.042	0.000	0.000	0.000	0.000
143	E	596	ASP	-1	-0.868	-0.931	7.283	0.191	0.191	0.000	0.000	0.000	0.000
144	E	597	VAL	0	-0.038	-0.018	8.630	-0.062	-0.062	0.000	0.000	0.000	0.000
145	E	598	LEU	0	-0.021	0.017	5.171	0.375	0.375	0.000	0.000	0.000	0.000
146	E	599	GLN	0	-0.033	-0.034	2.477	-1.721	-0.487	1.011	-0.538	-1.707	-0.001
147	E	600	TYR	0	-0.041	-0.035	2.666	-3.072	-0.919	1.451	-1.049	-2.555	-0.014
148	E	601	VAL	0	0.023	0.013	2.480	-1.108	-0.075	2.336	-0.413	-2.956	-0.004
149	E	602	LYS	1	0.956	0.986	4.120	-0.917	-0.743	0.003	-0.023	-0.154	0.000
150	E	603	LEU	0	0.000	0.015	5.518	-0.090	-0.090	0.000	0.000	0.000	0.000
151	E	604	PRO	0	0.003	0.012	9.012	-0.015	-0.015	0.000	0.000	0.000	0.000
152	E	605	VAL	0	0.019	0.011	12.047	-0.013	-0.013	0.000	0.000	0.000	0.000
153	E	606	VAL	0	-0.017	0.000	13.471	-0.009	-0.009	0.000	0.000	0.000	0.000
154	E	607	PRO	0	-0.006	-0.009	15.805	-0.009	-0.009	0.000	0.000	0.000	0.000
155	E	608	HIS	0	0.007	-0.008	19.276	-0.011	-0.011	0.000	0.000	0.000	0.000
156	E	609	ALA	0	0.037	0.019	20.249	-0.013	-0.013	0.000	0.000	0.000	0.000
157	E	610	GLU	-1	-0.832	-0.877	18.156	-0.090	-0.090	0.000	0.000	0.000	0.000
158	E	611	CYS	0	-0.007	0.015	12.376	-0.062	-0.062	0.000	0.000	0.000	0.000
159	E	612	LYS	1	0.874	0.920	17.723	0.055	0.055	0.000	0.000	0.000	0.000
160	E	613	THR	0	0.013	-0.014	20.716	-0.013	-0.013	0.000	0.000	0.000	0.000
161	E	614	SER	0	-0.026	-0.010	16.860	-0.019	-0.019	0.000	0.000	0.000	0.000
162	E	615	TYR	0	0.003	-0.034	12.394	-0.041	-0.041	0.000	0.000	0.000	0.000
163	E	616	GLU	-1	-0.842	-0.884	19.149	-0.098	-0.098	0.000	0.000	0.000	0.000
164	E	617	SER	0	-0.067	-0.036	20.971	0.005	0.005	0.000	0.000	0.000	0.000
165	E	618	ARG	1	0.776	0.887	15.594	0.347	0.347	0.000	0.000	0.000	0.000
166	E	619	SER	0	-0.016	-0.019	19.064	-0.024	-0.024	0.000	0.000	0.000	0.000
167	E	620	GLY	0	0.013	0.026	21.609	0.009	0.009	0.000	0.000	0.000	0.000
168	E	621	ASN	0	-0.091	-0.061	25.097	0.014	0.014	0.000	0.000	0.000	0.000
169	E	622	TYR	0	-0.002	0.005	24.098	-0.006	-0.006	0.000	0.000	0.000	0.000
170	E	623	SER	0	-0.009	-0.022	20.426	-0.004	-0.004	0.000	0.000	0.000	0.000
171	E	624	VAL	0	0.012	-0.002	17.461	0.000	0.000	0.000	0.000	0.000	0.000
172	E	625	THR	0	0.006	-0.017	19.865	0.014	0.014	0.000	0.000	0.000	0.000
173	E	626	GLU	-1	-0.904	-0.958	20.507	-0.036	-0.036	0.000	0.000	0.000	0.000
174	E	627	ASN	0	-0.031	-0.001	20.151	0.020	0.020	0.000	0.000	0.000	0.000
175	E	628	MET	0	-0.047	0.018	16.222	-0.012	-0.012	0.000	0.000	0.000	0.000
176	E	629	PHE	0	0.002	-0.003	11.771	0.012	0.012	0.000	0.000	0.000	0.000
177	E	631	ALA	0	-0.005	0.005	8.999	0.050	0.050	0.000	0.000	0.000	0.000
178	E	632	GLY	0	0.047	0.022	8.969	-0.052	-0.052	0.000	0.000	0.000	0.000
179	E	633	TYR	0	-0.082	-0.057	8.459	0.010	0.010	0.000	0.000	0.000	0.000
180	E	634	TYR	0	-0.018	0.001	12.035	-0.047	-0.047	0.000	0.000	0.000	0.000
181	E	635	GLU	-1	-0.849	-0.954	13.514	0.023	0.023	0.000	0.000	0.000	0.000
182	E	636	GLY	0	0.027	0.045	11.145	-0.033	-0.033	0.000	0.000	0.000	0.000
183	E	637	GLY	0	-0.047	-0.035	9.556	0.113	0.113	0.000	0.000	0.000	0.000
184	E	638	LYS	1	0.771	0.879	5.745	-0.181	-0.181	0.000	0.000	0.000	0.000
185	E	639	ASP	-1	-0.781	-0.878	4.551	-0.677	-0.478	-0.001	-0.024	-0.174	0.000
186	E	640	THR	0	-0.019	0.000	2.273	-2.083	0.051	2.634	-2.038	-2.731	-0.010
187	E	641	CYS	0	-0.013	0.015	3.225	-0.083	0.589	0.025	-0.070	-0.628	0.001
188	E	642	LEU	0	0.014	-0.025	4.675	-0.157	-0.012	-0.001	-0.005	-0.138	0.000
189	E	643	GLY	0	0.048	0.025	5.336	-0.186	-0.186	0.000	0.000	0.000	0.000
190	E	644	ASP	-1	-0.788	-0.900	2.021	-14.602	-13.155	8.605	-4.428	-5.624	-0.058
191	E	645	SER	0	-0.008	-0.013	5.025	0.462	0.495	-0.001	-0.007	-0.025	0.000
192	E	646	GLY	0	-0.004	-0.012	8.438	0.074	0.074	0.000	0.000	0.000	0.000
193	E	647	GLY	0	-0.002	0.005	5.600	0.100	0.100	0.000	0.000	0.000	0.000
194	E	648	ALA	0	-0.009	-0.005	6.677	0.035	0.035	0.000	0.000	0.000	0.000
195	E	649	PHE	0	0.011	0.014	6.751	0.140	0.140	0.000	0.000	0.000	0.000
196	E	650	VAL	0	-0.036	-0.022	8.677	-0.088	-0.088	0.000	0.000	0.000	0.000
197	E	651	ILE	0	0.031	-0.001	10.939	0.057	0.057	0.000	0.000	0.000	0.000
198	E	652	PHE	0	-0.032	-0.004	13.755	-0.015	-0.015	0.000	0.000	0.000	0.000
199	E	653	ASP	-1	-0.797	-0.874	16.299	0.094	0.094	0.000	0.000	0.000	0.000
200	E	654	ASP	-1	-0.861	-0.951	19.781	0.140	0.140	0.000	0.000	0.000	0.000
201	E	655	LEU	0	-0.067	-0.019	22.329	-0.006	-0.006	0.000	0.000	0.000	0.000
202	E	656	SER	0	-0.076	-0.072	22.377	-0.004	-0.004	0.000	0.000	0.000	0.000
203	E	657	GLN	0	-0.088	-0.045	21.681	0.007	0.007	0.000	0.000	0.000	0.000
204	E	658	ARG	1	0.939	0.971	19.168	-0.099	-0.099	0.000	0.000	0.000	0.000
205	E	659	TRP	0	0.023	0.017	12.126	0.016	0.016	0.000	0.000	0.000	0.000
206	E	660	VAL	0	-0.004	0.000	15.375	-0.019	-0.019	0.000	0.000	0.000	0.000
207	E	661	VAL	0	0.028	0.002	11.663	0.026	0.026	0.000	0.000	0.000	0.000
208	E	662	GLN	0	-0.027	-0.024	12.972	-0.044	-0.044	0.000	0.000	0.000	0.000
209	E	663	GLY	0	-0.018	-0.019	12.112	-0.028	-0.028	0.000	0.000	0.000	0.000
210	E	664	LEU	0	-0.023	0.005	9.556	0.044	0.044	0.000	0.000	0.000	0.000
211	E	665	VAL	0	-0.023	-0.002	4.757	-0.035	0.021	-0.001	-0.001	-0.053	0.000
212	E	666	SER	0	-0.045	-0.039	8.211	-0.047	-0.047	0.000	0.000	0.000	0.000
213	E	667	TRP	0	0.005	-0.025	11.416	-0.066	-0.066	0.000	0.000	0.000	0.000
214	E	668	GLY	0	0.073	0.027	10.983	0.014	0.014	0.000	0.000	0.000	0.000
215	E	669	GLY	0	0.011	0.011	12.068	0.017	0.017	0.000	0.000	0.000	0.000
216	E	670	PRO	0	0.010	-0.006	10.062	-0.104	-0.104	0.000	0.000	0.000	0.000
217	E	671	GLU	-1	-0.875	-0.936	9.965	-0.584	-0.584	0.000	0.000	0.000	0.000
218	E	672	GLU	-1	-0.837	-0.909	11.661	-0.326	-0.326	0.000	0.000	0.000	0.000
219	E	674	GLY	0	-0.011	-0.009	7.572	-0.083	-0.083	0.000	0.000	0.000	0.000
220	E	675	SER	0	-0.085	-0.031	8.168	0.202	0.202	0.000	0.000	0.000	0.000
221	E	676	LYS	1	0.847	0.906	11.909	0.446	0.446	0.000	0.000	0.000	0.000
222	E	677	GLN	0	0.030	0.025	14.389	0.016	0.016	0.000	0.000	0.000	0.000
223	E	678	VAL	0	0.014	0.015	12.062	0.007	0.007	0.000	0.000	0.000	0.000
224	E	679	TYR	0	-0.049	-0.050	10.629	0.001	0.001	0.000	0.000	0.000	0.000
225	E	680	GLY	0	0.084	0.071	8.046	-0.072	-0.072	0.000	0.000	0.000	0.000
226	E	681	VAL	0	0.006	-0.013	9.060	0.134	0.134	0.000	0.000	0.000	0.000
227	E	682	TYR	0	-0.025	-0.022	5.827	0.073	0.073	0.000	0.000	0.000	0.000
228	E	683	THR	0	0.003	-0.012	11.843	0.013	0.013	0.000	0.000	0.000	0.000
229	E	684	LYS	1	0.845	0.921	14.082	0.022	0.022	0.000	0.000	0.000	0.000
230	E	685	VAL	0	0.013	0.001	14.026	-0.003	-0.003	0.000	0.000	0.000	0.000
231	E	686	SER	0	-0.013	-0.020	16.834	-0.006	-0.006	0.000	0.000	0.000	0.000
232	E	687	ASN	0	0.003	-0.007	19.742	0.010	0.010	0.000	0.000	0.000	0.000
233	E	688	TYR	0	-0.024	-0.043	18.765	-0.010	-0.010	0.000	0.000	0.000	0.000
234	E	689	VAL	0	-0.013	0.003	20.312	-0.001	-0.001	0.000	0.000	0.000	0.000
235	E	690	ASP	-1	-0.851	-0.920	22.503	0.008	0.008	0.000	0.000	0.000	0.000
236	E	691	TRP	0	-0.016	-0.011	20.465	-0.001	-0.001	0.000	0.000	0.000	0.000
237	E	692	VAL	0	-0.006	-0.020	19.552	-0.001	-0.001	0.000	0.000	0.000	0.000
238	E	693	TRP	0	-0.013	-0.007	22.821	0.004	0.004	0.000	0.000	0.000	0.000
239	E	694	GLU	-1	-0.896	-0.951	25.440	0.003	0.003	0.000	0.000	0.000	0.000
240	E	695	GLN	0	-0.064	-0.035	24.539	-0.003	-0.003	0.000	0.000	0.000	0.000
241	E	696	MET	0	-0.057	-0.041	22.223	0.000	0.000	0.000	0.000	0.000	0.000
242	E	697	GLY	0	0.000	0.009	25.592	0.004	0.004	0.000	0.000	0.000	0.000
243	E	698	LEU	0	-0.025	-0.005	29.230	0.000	0.000	0.000	0.000	0.000	0.000
244	E	699	PRO	0	0.009	0.012	31.023	0.000	0.000	0.000	0.000	0.000	0.000
245	E	700	GLN	0	0.058	-0.002	31.368	-0.002	-0.002	0.000	0.000	0.000	0.000
246	E	701	SER	0	-0.049	-0.025	34.340	-0.002	-0.002	0.000	0.000	0.000	0.000
247	E	702	VAL	0	-0.039	-0.011	34.110	-0.001	-0.001	0.000	0.000	0.000	0.000
248	E	703	VAL	0	-0.037	-0.014	30.043	-0.002	-0.002	0.000	0.000	0.000	0.000
249	E	704	GLU	-1	-0.953	-0.954	32.384	-0.016	-0.016	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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