FMO DATABASE

FMODB ID: JL8L9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3228028.234536
FMO2-HF: Nuclear repulsion	3131282.425574
FMO2-HF: Total energy	-96745.808961
FMO2-MP2: Total energy	-97027.630815

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.
-32.849	-21.912	34.6	-15.924	-29.611	-0.122

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 : -0.069 / q_NPA : -0.040

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	-0.003	-0.003	3.720	0.250	2.012	0.001	-0.717	-1.046	0.003
4	E	434	GLY	0	0.001	0.000	2.534	-0.289	0.408	0.467	-0.477	-0.687	0.002
5	E	435	ARG	1	0.882	0.949	3.400	-1.205	-1.323	0.014	0.266	-0.161	0.000
6	E	436	ASN	0	0.031	-0.001	5.305	0.321	0.321	0.000	0.000	0.000	0.000
7	E	437	ALA	0	0.019	0.017	6.183	-0.096	-0.096	0.000	0.000	0.000	0.000
8	E	438	GLU	-1	-0.920	-0.949	8.152	0.500	0.500	0.000	0.000	0.000	0.000
9	E	439	PRO	0	0.013	0.018	11.826	-0.005	-0.005	0.000	0.000	0.000	0.000
10	E	440	GLY	0	-0.024	-0.014	13.845	-0.014	-0.014	0.000	0.000	0.000	0.000
11	E	441	LEU	0	-0.016	-0.028	10.298	-0.030	-0.030	0.000	0.000	0.000	0.000
12	E	442	PHE	0	-0.006	-0.012	7.152	0.038	0.038	0.000	0.000	0.000	0.000
13	E	443	PRO	0	0.013	0.017	10.520	-0.025	-0.025	0.000	0.000	0.000	0.000
14	E	444	TRP	0	0.039	0.023	9.055	-0.026	-0.026	0.000	0.000	0.000	0.000
15	E	445	GLN	0	-0.043	-0.018	5.265	0.041	0.041	0.000	0.000	0.000	0.000
16	E	446	ALA	0	-0.024	-0.006	10.441	0.011	0.011	0.000	0.000	0.000	0.000
17	E	447	LEU	0	0.017	0.019	9.686	-0.055	-0.055	0.000	0.000	0.000	0.000
18	E	448	ILE	0	-0.001	-0.006	11.905	0.033	0.033	0.000	0.000	0.000	0.000
19	E	449	VAL	0	-0.020	-0.014	13.664	-0.047	-0.047	0.000	0.000	0.000	0.000
20	E	450	VAL	0	0.015	-0.016	16.041	0.024	0.024	0.000	0.000	0.000	0.000
21	E	451	GLU	-1	-0.925	-0.926	18.742	-0.114	-0.114	0.000	0.000	0.000	0.000
22	E	460	LYS	1	0.883	0.945	17.083	0.091	0.091	0.000	0.000	0.000	0.000
23	E	461	TRP	0	-0.038	-0.029	14.223	-0.008	-0.008	0.000	0.000	0.000	0.000
24	E	462	PHE	0	0.006	-0.017	7.962	0.050	0.050	0.000	0.000	0.000	0.000
25	E	463	GLY	0	0.018	0.023	9.711	-0.111	-0.111	0.000	0.000	0.000	0.000
26	E	464	SER	0	-0.003	-0.009	6.948	0.142	0.142	0.000	0.000	0.000	0.000
27	E	465	GLY	0	0.017	0.012	8.986	-0.010	-0.010	0.000	0.000	0.000	0.000
28	E	466	ALA	0	-0.040	-0.014	10.167	0.042	0.042	0.000	0.000	0.000	0.000
29	E	467	LEU	0	0.000	0.024	12.466	-0.017	-0.017	0.000	0.000	0.000	0.000
30	E	468	LEU	0	0.019	0.026	15.804	0.017	0.017	0.000	0.000	0.000	0.000
31	E	469	SER	0	0.004	-0.016	18.246	0.004	0.004	0.000	0.000	0.000	0.000
32	E	470	ALA	0	0.044	0.017	20.175	0.000	0.000	0.000	0.000	0.000	0.000
33	E	471	SER	0	0.018	0.004	22.290	-0.002	-0.002	0.000	0.000	0.000	0.000
34	E	472	TRP	0	0.030	0.039	20.696	-0.011	-0.011	0.000	0.000	0.000	0.000
35	E	473	ILE	0	-0.001	-0.002	14.699	0.013	0.013	0.000	0.000	0.000	0.000
36	E	474	LEU	0	-0.010	0.003	14.201	-0.013	-0.013	0.000	0.000	0.000	0.000
37	E	475	THR	0	0.023	-0.020	11.628	-0.010	-0.010	0.000	0.000	0.000	0.000
38	E	476	ALA	0	0.027	0.027	11.698	0.023	0.023	0.000	0.000	0.000	0.000
39	E	477	ALA	0	0.006	-0.004	13.451	-0.005	-0.005	0.000	0.000	0.000	0.000
40	E	478	HIS	0	-0.051	-0.051	11.433	-0.058	-0.058	0.000	0.000	0.000	0.000
41	E	479	VAL	0	0.008	0.014	11.644	-0.017	-0.017	0.000	0.000	0.000	0.000
42	E	480	LEU	0	-0.014	0.000	14.898	0.016	0.016	0.000	0.000	0.000	0.000
43	E	481	ARG	1	0.893	0.951	18.318	0.209	0.209	0.000	0.000	0.000	0.000
44	E	482	SER	0	-0.017	-0.008	20.230	-0.017	-0.017	0.000	0.000	0.000	0.000
45	E	483	GLN	0	-0.005	-0.002	17.148	-0.005	-0.005	0.000	0.000	0.000	0.000
46	E	484	ARG	1	0.953	0.986	22.450	0.095	0.095	0.000	0.000	0.000	0.000
47	E	485	ARG	1	0.841	0.905	25.704	0.112	0.112	0.000	0.000	0.000	0.000
48	E	486	ASP	-1	-0.801	-0.902	23.636	-0.175	-0.175	0.000	0.000	0.000	0.000
49	E	487	THR	0	0.046	0.027	24.135	-0.007	-0.007	0.000	0.000	0.000	0.000
50	E	488	THR	0	-0.038	-0.017	26.711	0.007	0.007	0.000	0.000	0.000	0.000
51	E	489	VAL	0	0.044	0.006	23.115	-0.014	-0.014	0.000	0.000	0.000	0.000
52	E	490	ILE	0	-0.019	0.005	25.617	0.010	0.010	0.000	0.000	0.000	0.000
53	E	491	PRO	0	0.064	0.026	22.910	-0.013	-0.013	0.000	0.000	0.000	0.000
54	E	492	VAL	0	-0.068	-0.027	20.667	0.004	0.004	0.000	0.000	0.000	0.000
55	E	493	SER	0	-0.018	-0.022	23.583	0.008	0.008	0.000	0.000	0.000	0.000
56	E	494	LYS	1	0.893	0.936	24.106	0.028	0.028	0.000	0.000	0.000	0.000
57	E	495	GLU	-1	-0.798	-0.888	24.227	-0.043	-0.043	0.000	0.000	0.000	0.000
58	E	496	HIS	0	-0.065	-0.028	23.369	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	497	VAL	0	0.030	0.011	18.590	-0.015	-0.015	0.000	0.000	0.000	0.000
60	E	498	THR	0	-0.042	-0.017	19.143	0.013	0.013	0.000	0.000	0.000	0.000
61	E	499	VAL	0	-0.001	-0.006	15.854	-0.016	-0.016	0.000	0.000	0.000	0.000
62	E	500	TYR	0	-0.076	-0.055	14.692	0.013	0.013	0.000	0.000	0.000	0.000
63	E	501	LEU	0	0.020	-0.012	14.594	0.000	0.000	0.000	0.000	0.000	0.000
64	E	502	GLY	0	0.025	0.022	14.530	-0.001	-0.001	0.000	0.000	0.000	0.000
65	E	503	LEU	0	-0.075	-0.028	12.479	-0.004	-0.004	0.000	0.000	0.000	0.000
66	E	504	HIS	0	-0.001	-0.017	10.574	-0.011	-0.011	0.000	0.000	0.000	0.000
67	E	505	ASP	-1	-0.777	-0.879	10.322	0.384	0.384	0.000	0.000	0.000	0.000
68	E	506	VAL	0	0.047	0.016	12.473	-0.036	-0.036	0.000	0.000	0.000	0.000
69	E	507	ARG	1	0.790	0.869	14.662	-0.208	-0.208	0.000	0.000	0.000	0.000
70	E	508	ASP	-1	-0.777	-0.851	17.792	0.049	0.049	0.000	0.000	0.000	0.000
71	E	509	LYS	1	0.790	0.886	18.435	-0.074	-0.074	0.000	0.000	0.000	0.000
72	E	510	SER	0	0.003	-0.007	22.722	-0.006	-0.006	0.000	0.000	0.000	0.000
73	E	511	GLY	0	0.015	0.002	26.059	-0.006	-0.006	0.000	0.000	0.000	0.000
74	E	512	ALA	0	-0.031	0.002	25.907	0.006	0.006	0.000	0.000	0.000	0.000
75	E	513	VAL	0	0.013	-0.008	21.514	0.003	0.003	0.000	0.000	0.000	0.000
76	E	514	ASN	0	-0.049	-0.034	19.001	-0.008	-0.008	0.000	0.000	0.000	0.000
77	E	515	SER	0	0.043	0.039	20.596	-0.002	-0.002	0.000	0.000	0.000	0.000
78	E	516	SER	0	0.056	0.045	21.040	-0.009	-0.009	0.000	0.000	0.000	0.000
79	E	517	ALA	0	0.021	0.023	21.670	0.006	0.006	0.000	0.000	0.000	0.000
80	E	518	ALA	0	0.003	-0.002	23.411	-0.001	-0.001	0.000	0.000	0.000	0.000
81	E	519	ARG	1	0.874	0.937	24.553	0.011	0.011	0.000	0.000	0.000	0.000
82	E	520	VAL	0	0.010	0.005	20.946	0.000	0.000	0.000	0.000	0.000	0.000
83	E	521	VAL	0	-0.009	0.000	21.888	0.000	0.000	0.000	0.000	0.000	0.000
84	E	522	LEU	0	0.012	0.013	19.606	-0.004	-0.004	0.000	0.000	0.000	0.000
85	E	523	HIS	0	0.055	0.029	20.750	0.004	0.004	0.000	0.000	0.000	0.000
86	E	524	PRO	0	-0.051	-0.030	22.477	-0.009	-0.009	0.000	0.000	0.000	0.000
87	E	525	ASP	-1	-0.888	-0.951	24.585	-0.060	-0.060	0.000	0.000	0.000	0.000
88	E	526	PHE	0	-0.055	-0.011	18.089	-0.008	-0.008	0.000	0.000	0.000	0.000
89	E	527	ASN	0	-0.002	0.002	21.666	-0.010	-0.010	0.000	0.000	0.000	0.000
90	E	528	ILE	0	-0.019	-0.016	21.212	-0.013	-0.013	0.000	0.000	0.000	0.000
91	E	529	GLN	0	-0.061	-0.031	21.690	-0.011	-0.011	0.000	0.000	0.000	0.000
92	E	530	ASN	0	0.018	-0.002	20.648	-0.007	-0.007	0.000	0.000	0.000	0.000
93	E	531	TYR	0	0.024	0.018	16.549	-0.013	-0.013	0.000	0.000	0.000	0.000
94	E	532	ASN	0	0.055	0.045	17.616	0.008	0.008	0.000	0.000	0.000	0.000
95	E	533	HIS	0	0.054	0.048	19.635	-0.001	-0.001	0.000	0.000	0.000	0.000
96	E	534	ASP	-1	-0.735	-0.821	14.044	-0.241	-0.241	0.000	0.000	0.000	0.000
97	E	535	ILE	0	-0.048	-0.015	14.953	-0.006	-0.006	0.000	0.000	0.000	0.000
98	E	536	ALA	0	-0.007	0.000	16.375	0.000	0.000	0.000	0.000	0.000	0.000
99	E	537	LEU	0	-0.011	-0.010	17.054	0.009	0.009	0.000	0.000	0.000	0.000
100	E	538	VAL	0	0.001	-0.004	17.809	-0.011	-0.011	0.000	0.000	0.000	0.000
101	E	539	GLN	0	0.000	0.014	20.140	0.007	0.007	0.000	0.000	0.000	0.000
102	E	540	LEU	0	-0.015	-0.023	19.130	-0.007	-0.007	0.000	0.000	0.000	0.000
103	E	541	GLN	0	-0.050	-0.036	23.056	0.004	0.004	0.000	0.000	0.000	0.000
104	E	542	GLU	-1	-0.919	-0.957	25.244	0.025	0.025	0.000	0.000	0.000	0.000
105	E	543	PRO	0	-0.051	-0.016	24.075	0.003	0.003	0.000	0.000	0.000	0.000
106	E	544	VAL	0	0.017	0.013	19.618	0.003	0.003	0.000	0.000	0.000	0.000
107	E	545	PRO	0	-0.014	-0.008	22.924	0.001	0.001	0.000	0.000	0.000	0.000
108	E	546	LEU	0	0.012	-0.004	21.524	0.007	0.007	0.000	0.000	0.000	0.000
109	E	547	GLY	0	-0.007	-0.011	20.855	-0.007	-0.007	0.000	0.000	0.000	0.000
110	E	548	PRO	0	-0.032	-0.016	19.663	0.006	0.006	0.000	0.000	0.000	0.000
111	E	549	HIS	0	0.022	-0.001	15.869	0.025	0.025	0.000	0.000	0.000	0.000
112	E	550	VAL	0	-0.016	0.003	15.758	0.005	0.005	0.000	0.000	0.000	0.000
113	E	551	MET	0	0.015	0.007	16.647	-0.018	-0.018	0.000	0.000	0.000	0.000
114	E	552	PRO	0	0.003	0.006	16.283	0.008	0.008	0.000	0.000	0.000	0.000
115	E	553	VAL	0	-0.025	-0.016	12.764	0.018	0.018	0.000	0.000	0.000	0.000
116	E	554	CYS	0	-0.054	-0.025	15.995	-0.021	-0.021	0.000	0.000	0.000	0.000
117	E	555	LEU	0	0.060	0.024	17.084	0.011	0.011	0.000	0.000	0.000	0.000
118	E	556	PRO	0	-0.026	-0.012	17.070	0.002	0.002	0.000	0.000	0.000	0.000
119	E	557	ARG	1	0.883	0.928	19.681	-0.070	-0.070	0.000	0.000	0.000	0.000
120	E	558	LEU	0	-0.002	0.017	22.269	-0.006	-0.006	0.000	0.000	0.000	0.000
121	E	559	GLU	-1	-0.873	-0.941	23.985	0.020	0.020	0.000	0.000	0.000	0.000
122	E	560	PRO	0	-0.016	-0.021	25.354	0.003	0.003	0.000	0.000	0.000	0.000
123	E	561	GLU	-1	-0.903	-0.950	22.034	0.060	0.060	0.000	0.000	0.000	0.000
124	E	562	GLY	0	0.009	0.021	20.087	-0.003	-0.003	0.000	0.000	0.000	0.000
125	E	563	PRO	0	0.012	0.001	14.607	-0.012	-0.012	0.000	0.000	0.000	0.000
126	E	564	ALA	0	0.047	0.018	17.540	-0.010	-0.010	0.000	0.000	0.000	0.000
127	E	565	PRO	0	0.020	0.003	17.312	0.021	0.021	0.000	0.000	0.000	0.000
128	E	566	HIS	0	-0.028	-0.024	16.659	0.006	0.006	0.000	0.000	0.000	0.000
129	E	567	MET	0	-0.038	0.005	16.100	0.015	0.015	0.000	0.000	0.000	0.000
130	E	568	LEU	0	-0.033	-0.032	12.173	0.025	0.025	0.000	0.000	0.000	0.000
131	E	569	GLY	0	0.043	0.016	10.306	-0.049	-0.049	0.000	0.000	0.000	0.000
132	E	570	LEU	0	-0.102	-0.040	6.932	0.116	0.116	0.000	0.000	0.000	0.000
133	E	571	VAL	0	0.035	0.014	2.526	-1.096	-0.397	0.501	-0.283	-0.917	0.002
134	E	572	ALA	0	0.015	0.003	2.605	-1.012	0.658	0.826	-0.924	-1.571	-0.006
135	E	573	GLY	0	-0.002	-0.012	2.417	-2.117	-1.383	2.766	-1.018	-2.483	-0.007
136	E	574	TRP	0	-0.032	-0.022	3.122	1.723	1.661	0.116	0.711	-0.765	-0.003
137	E	575	GLY	0	0.044	0.046	3.029	-0.235	0.405	0.097	-0.266	-0.472	0.001
138	E	576	ILE	0	0.030	0.015	2.617	0.951	2.056	0.687	-0.665	-1.127	0.001
139	E	577	SER	0	0.024	-0.015	1.838	-5.946	-10.544	11.371	-3.965	-2.807	-0.030
140	E	578	ASN	0	-0.034	-0.010	4.411	0.592	0.810	0.000	-0.031	-0.186	0.000
141	E	594	LEU	0	-0.036	-0.025	6.339	-0.166	-0.166	0.000	0.000	0.000	0.000
142	E	595	SER	0	-0.084	-0.044	5.073	0.059	0.059	0.000	0.000	0.000	0.000
143	E	596	ASP	-1	-0.891	-0.945	7.012	0.149	0.149	0.000	0.000	0.000	0.000
144	E	597	VAL	0	-0.049	-0.028	8.544	-0.057	-0.057	0.000	0.000	0.000	0.000
145	E	598	LEU	0	-0.023	0.019	5.073	0.481	0.481	0.000	0.000	0.000	0.000
146	E	599	GLN	0	-0.009	-0.007	2.439	-1.677	-0.696	0.911	-0.484	-1.408	0.000
147	E	600	TYR	0	0.023	0.008	2.595	-3.168	-1.067	1.545	-1.105	-2.541	-0.015
148	E	601	VAL	0	0.010	-0.001	2.460	-0.975	-0.495	3.099	-0.425	-3.154	0.000
149	E	602	LYS	1	0.955	0.987	3.887	-1.061	-0.896	0.006	-0.008	-0.162	0.000
150	E	603	LEU	0	0.015	0.021	5.248	-0.092	-0.092	0.000	0.000	0.000	0.000
151	E	604	PRO	0	0.007	0.020	8.749	-0.020	-0.020	0.000	0.000	0.000	0.000
152	E	605	VAL	0	0.031	0.016	11.800	-0.009	-0.009	0.000	0.000	0.000	0.000
153	E	606	VAL	0	-0.008	0.002	13.330	-0.009	-0.009	0.000	0.000	0.000	0.000
154	E	607	PRO	0	-0.006	-0.007	15.762	-0.011	-0.011	0.000	0.000	0.000	0.000
155	E	608	HIS	0	0.036	0.008	19.116	-0.011	-0.011	0.000	0.000	0.000	0.000
156	E	609	ALA	0	0.033	0.022	20.111	-0.014	-0.014	0.000	0.000	0.000	0.000
157	E	610	GLU	-1	-0.828	-0.885	18.231	-0.058	-0.058	0.000	0.000	0.000	0.000
158	E	611	CYS	0	0.001	0.021	12.405	-0.051	-0.051	0.000	0.000	0.000	0.000
159	E	612	LYS	1	0.880	0.916	17.809	0.039	0.039	0.000	0.000	0.000	0.000
160	E	613	THR	0	0.002	-0.018	20.833	-0.013	-0.013	0.000	0.000	0.000	0.000
161	E	614	SER	0	-0.014	0.002	16.933	-0.021	-0.021	0.000	0.000	0.000	0.000
162	E	615	TYR	0	-0.067	-0.064	12.401	-0.048	-0.048	0.000	0.000	0.000	0.000
163	E	616	GLU	-1	-0.820	-0.889	19.246	-0.077	-0.077	0.000	0.000	0.000	0.000
164	E	617	SER	0	-0.079	-0.027	21.260	0.004	0.004	0.000	0.000	0.000	0.000
165	E	618	ARG	1	0.816	0.907	15.978	0.323	0.323	0.000	0.000	0.000	0.000
166	E	619	SER	0	-0.012	-0.025	18.551	-0.025	-0.025	0.000	0.000	0.000	0.000
167	E	620	GLY	0	0.007	0.029	21.334	0.006	0.006	0.000	0.000	0.000	0.000
168	E	621	ASN	0	-0.028	-0.020	24.671	0.006	0.006	0.000	0.000	0.000	0.000
169	E	622	TYR	0	-0.007	-0.004	23.650	-0.006	-0.006	0.000	0.000	0.000	0.000
170	E	623	SER	0	-0.037	-0.013	20.447	-0.004	-0.004	0.000	0.000	0.000	0.000
171	E	624	VAL	0	0.020	-0.010	17.254	-0.010	-0.010	0.000	0.000	0.000	0.000
172	E	625	THR	0	-0.025	-0.031	19.702	0.015	0.015	0.000	0.000	0.000	0.000
173	E	626	GLU	-1	-0.894	-0.960	20.389	-0.022	-0.022	0.000	0.000	0.000	0.000
174	E	627	ASN	0	-0.032	0.001	19.681	0.021	0.021	0.000	0.000	0.000	0.000
175	E	628	MET	0	-0.048	0.008	15.673	-0.009	-0.009	0.000	0.000	0.000	0.000
176	E	629	PHE	0	-0.018	-0.012	11.347	0.010	0.010	0.000	0.000	0.000	0.000
177	E	631	ALA	0	-0.003	-0.001	8.838	0.040	0.040	0.000	0.000	0.000	0.000
178	E	632	GLY	0	0.034	0.013	8.867	-0.014	-0.014	0.000	0.000	0.000	0.000
179	E	633	TYR	0	-0.086	-0.066	8.496	-0.038	-0.038	0.000	0.000	0.000	0.000
180	E	634	TYR	0	-0.019	0.000	11.888	-0.045	-0.045	0.000	0.000	0.000	0.000
181	E	635	GLU	-1	-0.925	-0.978	14.872	0.035	0.035	0.000	0.000	0.000	0.000
182	E	636	GLY	0	0.018	0.026	11.023	-0.030	-0.030	0.000	0.000	0.000	0.000
183	E	637	GLY	0	-0.076	-0.042	9.500	0.095	0.095	0.000	0.000	0.000	0.000
184	E	638	LYS	1	0.844	0.920	5.516	-0.481	-0.481	0.000	0.000	0.000	0.000
185	E	639	ASP	-1	-0.792	-0.896	4.341	-0.554	-0.339	-0.001	-0.028	-0.186	0.000
186	E	640	THR	0	-0.018	0.003	2.289	-2.366	-0.534	3.411	-2.242	-3.001	-0.008
187	E	641	CYS	0	-0.053	-0.022	3.298	0.067	0.297	0.018	0.311	-0.559	0.000
188	E	642	LEU	0	0.010	-0.017	4.779	-0.220	-0.075	-0.001	-0.005	-0.139	0.000
189	E	643	GLY	0	0.041	0.018	5.656	-0.201	-0.201	0.000	0.000	0.000	0.000
190	E	644	ASP	-1	-0.792	-0.901	2.058	-15.370	-13.453	8.768	-4.558	-6.128	-0.062
191	E	645	SER	0	0.002	-0.010	4.924	0.466	0.526	-0.001	-0.008	-0.051	0.000
192	E	646	GLY	0	-0.018	-0.014	7.977	0.047	0.047	0.000	0.000	0.000	0.000
193	E	647	GLY	0	-0.005	0.006	5.405	0.099	0.099	0.000	0.000	0.000	0.000
194	E	648	ALA	0	-0.017	-0.013	6.478	0.060	0.060	0.000	0.000	0.000	0.000
195	E	649	PHE	0	0.009	0.006	6.926	0.101	0.101	0.000	0.000	0.000	0.000
196	E	650	VAL	0	-0.029	-0.015	8.259	-0.102	-0.102	0.000	0.000	0.000	0.000
197	E	651	ILE	0	0.032	-0.007	10.707	0.068	0.068	0.000	0.000	0.000	0.000
198	E	652	PHE	0	-0.057	-0.016	13.535	-0.028	-0.028	0.000	0.000	0.000	0.000
199	E	653	ASP	-1	-0.820	-0.883	16.050	0.118	0.118	0.000	0.000	0.000	0.000
200	E	654	ASP	-1	-0.879	-0.946	19.497	0.160	0.160	0.000	0.000	0.000	0.000
201	E	655	LEU	0	-0.050	-0.014	22.187	-0.006	-0.006	0.000	0.000	0.000	0.000
202	E	656	SER	0	-0.073	-0.074	22.112	-0.004	-0.004	0.000	0.000	0.000	0.000
203	E	657	GLN	0	-0.074	-0.047	21.780	0.004	0.004	0.000	0.000	0.000	0.000
204	E	658	ARG	1	0.940	0.970	19.440	-0.113	-0.113	0.000	0.000	0.000	0.000
205	E	659	TRP	0	0.030	0.022	11.905	0.016	0.016	0.000	0.000	0.000	0.000
206	E	660	VAL	0	-0.020	-0.004	15.078	-0.022	-0.022	0.000	0.000	0.000	0.000
207	E	661	VAL	0	0.029	0.007	11.671	0.033	0.033	0.000	0.000	0.000	0.000
208	E	662	GLN	0	-0.026	-0.024	12.190	-0.047	-0.047	0.000	0.000	0.000	0.000
209	E	663	GLY	0	0.018	-0.006	11.409	-0.033	-0.033	0.000	0.000	0.000	0.000
210	E	664	LEU	0	-0.043	0.008	9.360	0.048	0.048	0.000	0.000	0.000	0.000
211	E	665	VAL	0	-0.016	0.014	4.540	-0.030	0.034	-0.001	-0.003	-0.060	0.000
212	E	666	SER	0	-0.020	-0.030	8.003	-0.081	-0.081	0.000	0.000	0.000	0.000
213	E	667	TRP	0	0.013	-0.012	11.027	-0.075	-0.075	0.000	0.000	0.000	0.000
214	E	668	GLY	0	0.074	0.030	10.660	0.046	0.046	0.000	0.000	0.000	0.000
215	E	669	GLY	0	0.000	0.006	11.621	-0.007	-0.007	0.000	0.000	0.000	0.000
216	E	670	PRO	0	0.005	-0.013	10.106	-0.098	-0.098	0.000	0.000	0.000	0.000
217	E	671	GLU	-1	-0.934	-0.966	10.032	-0.553	-0.553	0.000	0.000	0.000	0.000
218	E	672	GLU	-1	-0.880	-0.914	11.864	-0.325	-0.325	0.000	0.000	0.000	0.000
219	E	674	GLY	0	0.045	0.035	8.311	-0.125	-0.125	0.000	0.000	0.000	0.000
220	E	675	SER	0	-0.088	-0.020	8.848	0.177	0.177	0.000	0.000	0.000	0.000
221	E	676	LYS	1	0.912	0.925	12.589	0.386	0.386	0.000	0.000	0.000	0.000
222	E	677	GLN	0	0.045	0.032	14.747	0.023	0.023	0.000	0.000	0.000	0.000
223	E	678	VAL	0	0.010	0.002	11.442	0.006	0.006	0.000	0.000	0.000	0.000
224	E	679	TYR	0	-0.041	-0.045	10.977	0.005	0.005	0.000	0.000	0.000	0.000
225	E	680	GLY	0	0.063	0.059	8.110	-0.079	-0.079	0.000	0.000	0.000	0.000
226	E	681	VAL	0	0.014	-0.009	9.145	0.114	0.114	0.000	0.000	0.000	0.000
227	E	682	TYR	0	-0.025	-0.019	5.723	0.097	0.097	0.000	0.000	0.000	0.000
228	E	683	THR	0	-0.010	-0.019	11.359	0.000	0.000	0.000	0.000	0.000	0.000
229	E	684	LYS	1	0.874	0.937	13.594	0.006	0.006	0.000	0.000	0.000	0.000
230	E	685	VAL	0	0.033	0.010	13.886	-0.010	-0.010	0.000	0.000	0.000	0.000
231	E	686	SER	0	-0.035	-0.012	16.617	-0.009	-0.009	0.000	0.000	0.000	0.000
232	E	687	ASN	0	0.020	0.001	19.524	0.010	0.010	0.000	0.000	0.000	0.000
233	E	688	TYR	0	-0.038	-0.053	18.330	-0.010	-0.010	0.000	0.000	0.000	0.000
234	E	689	VAL	0	-0.016	-0.006	20.012	-0.002	-0.002	0.000	0.000	0.000	0.000
235	E	690	ASP	-1	-0.837	-0.911	22.097	0.017	0.017	0.000	0.000	0.000	0.000
236	E	691	TRP	0	-0.022	-0.018	20.249	-0.002	-0.002	0.000	0.000	0.000	0.000
237	E	692	VAL	0	-0.021	-0.029	19.308	-0.002	-0.002	0.000	0.000	0.000	0.000
238	E	693	TRP	0	-0.034	-0.013	22.634	0.004	0.004	0.000	0.000	0.000	0.000
239	E	694	GLU	-1	-0.902	-0.954	25.188	0.007	0.007	0.000	0.000	0.000	0.000
240	E	695	GLN	0	-0.061	-0.026	24.268	-0.005	-0.005	0.000	0.000	0.000	0.000
241	E	696	MET	0	-0.073	-0.045	21.790	-0.001	-0.001	0.000	0.000	0.000	0.000
242	E	697	GLY	0	-0.001	0.005	25.735	0.003	0.003	0.000	0.000	0.000	0.000
243	E	698	LEU	0	-0.038	-0.004	29.258	0.000	0.000	0.000	0.000	0.000	0.000
244	E	699	PRO	0	-0.004	-0.005	31.168	0.000	0.000	0.000	0.000	0.000	0.000
245	E	700	GLN	0	0.048	-0.004	31.492	-0.001	-0.001	0.000	0.000	0.000	0.000
246	E	701	SER	0	-0.032	-0.004	34.452	-0.002	-0.002	0.000	0.000	0.000	0.000
247	E	702	VAL	0	-0.005	-0.007	33.776	-0.001	-0.001	0.000	0.000	0.000	0.000
248	E	703	VAL	0	-0.038	-0.022	29.926	-0.002	-0.002	0.000	0.000	0.000	0.000
249	E	704	GLU	-1	-0.979	-0.964	32.537	-0.021	-0.021	0.000	0.000	0.000	0.000

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