FMO DATABASE

FMODB ID: Z64YN

Calculation Name: 2BLL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BLL

Chain ID: A

ChEMBL ID:

UniProt ID: P77398

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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5579620.508711
FMO2-HF: Nuclear repulsion	5445585.010709
FMO2-HF: Total energy	-134035.498002
FMO2-MP2: Total energy	-134428.653579

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:316:MET)

Summations of interaction energy for fragment #1(A:316:MET)

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.
-17.326	-10.57	15.951	-8.605	-14.103	-0.062

Interaction energy analysis for fragmet #1(A:316:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.004

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	318	VAL	0	0.055	0.030	2.597	-0.055	2.450	0.403	-0.966	-1.943	0.001
4	A	319	LEU	0	-0.032	-0.025	4.839	-0.412	-0.356	-0.001	-0.008	-0.047	0.000
5	A	320	ILE	0	0.012	0.010	8.601	0.019	0.019	0.000	0.000	0.000	0.000
6	A	321	LEU	0	0.007	0.000	10.870	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	322	GLY	0	0.026	0.002	14.262	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	323	VAL	0	-0.025	-0.005	13.107	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	324	ASN	0	-0.012	-0.015	15.317	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	325	GLY	0	0.031	0.009	18.018	0.013	0.013	0.000	0.000	0.000	0.000
11	A	326	PHE	0	-0.020	0.004	18.174	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	327	ILE	0	0.030	0.012	13.667	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	328	GLY	0	0.015	0.015	13.404	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	329	ASN	0	-0.001	-0.001	13.596	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	330	HIS	0	0.007	-0.008	14.890	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	331	LEU	0	0.000	0.004	8.770	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	332	THR	0	-0.017	-0.023	10.130	-0.218	-0.218	0.000	0.000	0.000	0.000
18	A	333	GLU	-1	-0.880	-0.911	11.214	-0.811	-0.811	0.000	0.000	0.000	0.000
19	A	334	ARG	1	0.784	0.888	10.501	1.135	1.135	0.000	0.000	0.000	0.000
20	A	335	LEU	0	-0.012	-0.001	5.124	-0.143	-0.143	0.000	0.000	0.000	0.000
21	A	336	LEU	0	-0.061	-0.041	7.710	-0.346	-0.346	0.000	0.000	0.000	0.000
22	A	337	ARG	1	0.771	0.866	9.891	1.020	1.020	0.000	0.000	0.000	0.000
23	A	338	GLU	-1	-0.828	-0.907	6.937	-1.395	-1.395	0.000	0.000	0.000	0.000
24	A	339	ASP	-1	-0.920	-0.959	7.005	-1.880	-1.880	0.000	0.000	0.000	0.000
25	A	340	HIS	0	-0.063	-0.035	3.324	0.046	0.973	0.029	-0.323	-0.634	-0.001
26	A	341	TYR	0	-0.023	-0.037	1.920	-12.835	-13.021	11.906	-5.082	-6.639	-0.056
27	A	342	GLU	-1	-0.873	-0.918	3.696	2.665	3.492	0.003	-0.156	-0.674	0.000
28	A	343	VAL	0	0.015	0.005	5.351	0.258	0.268	-0.001	-0.011	0.003	0.000
29	A	344	TYR	0	-0.045	-0.032	6.717	0.394	0.394	0.000	0.000	0.000	0.000
30	A	345	GLY	0	0.032	0.020	9.904	0.068	0.068	0.000	0.000	0.000	0.000
31	A	346	LEU	0	-0.038	-0.024	12.439	0.033	0.033	0.000	0.000	0.000	0.000
32	A	347	ASP	-1	-0.773	-0.859	15.354	0.101	0.101	0.000	0.000	0.000	0.000
33	A	348	ILE	0	0.015	0.006	18.821	0.018	0.018	0.000	0.000	0.000	0.000
34	A	349	GLY	0	0.044	0.026	21.463	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	350	SER	0	0.001	-0.009	20.023	0.000	0.000	0.000	0.000	0.000	0.000
36	A	351	ASP	-1	-0.798	-0.892	21.046	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	352	ALA	0	0.034	0.027	20.890	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	353	ILE	0	-0.056	-0.025	16.174	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	354	SER	0	0.011	-0.002	18.345	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	355	ARG	1	0.829	0.909	17.728	0.275	0.275	0.000	0.000	0.000	0.000
41	A	356	PHE	0	0.013	0.000	14.790	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	357	LEU	0	-0.028	-0.008	15.729	0.004	0.004	0.000	0.000	0.000	0.000
43	A	358	ASN	0	-0.021	0.001	17.874	0.045	0.045	0.000	0.000	0.000	0.000
44	A	359	HIS	0	0.054	0.029	10.964	0.065	0.065	0.000	0.000	0.000	0.000
45	A	360	PRO	0	0.014	0.006	12.173	0.043	0.043	0.000	0.000	0.000	0.000
46	A	361	HIS	1	0.832	0.901	6.580	0.956	0.956	0.000	0.000	0.000	0.000
47	A	362	PHE	0	0.021	0.020	8.700	-0.102	-0.102	0.000	0.000	0.000	0.000
48	A	363	HIS	1	0.752	0.855	8.235	-0.220	-0.220	0.000	0.000	0.000	0.000
49	A	364	PHE	0	0.046	0.026	12.696	0.063	0.063	0.000	0.000	0.000	0.000
50	A	365	VAL	0	-0.088	-0.046	13.956	0.088	0.088	0.000	0.000	0.000	0.000
51	A	366	GLU	-1	-0.824	-0.912	16.795	0.163	0.163	0.000	0.000	0.000	0.000
52	A	367	GLY	0	-0.031	-0.046	20.081	0.050	0.050	0.000	0.000	0.000	0.000
53	A	368	ASP	-1	-0.825	-0.916	20.816	0.186	0.186	0.000	0.000	0.000	0.000
54	A	369	ILE	0	-0.012	-0.008	18.423	0.021	0.021	0.000	0.000	0.000	0.000
55	A	370	SER	0	-0.009	-0.030	21.371	0.006	0.006	0.000	0.000	0.000	0.000
56	A	371	ILE	0	-0.066	-0.008	24.457	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	372	HIS	0	-0.007	0.002	21.396	0.018	0.018	0.000	0.000	0.000	0.000
58	A	373	SER	0	0.066	0.004	22.140	0.011	0.011	0.000	0.000	0.000	0.000
59	A	374	GLU	-1	-0.888	-0.925	20.595	0.411	0.411	0.000	0.000	0.000	0.000
60	A	375	TRP	0	0.009	0.002	18.247	0.127	0.127	0.000	0.000	0.000	0.000
61	A	376	ILE	0	0.060	0.024	16.341	0.085	0.085	0.000	0.000	0.000	0.000
62	A	377	GLU	-1	-0.786	-0.841	15.425	0.687	0.687	0.000	0.000	0.000	0.000
63	A	378	TYR	0	-0.013	-0.003	15.129	0.188	0.188	0.000	0.000	0.000	0.000
64	A	379	HIS	1	0.850	0.925	12.610	-0.625	-0.625	0.000	0.000	0.000	0.000
65	A	380	VAL	0	0.056	0.033	11.020	0.227	0.227	0.000	0.000	0.000	0.000
66	A	381	LYS	1	0.892	0.956	10.295	-0.497	-0.497	0.000	0.000	0.000	0.000
67	A	382	LYS	1	0.834	0.912	9.989	-1.063	-1.063	0.000	0.000	0.000	0.000
68	A	383	CYS	0	-0.063	-0.013	6.658	0.136	0.136	0.000	0.000	0.000	0.000
69	A	384	ASP	-1	-0.849	-0.922	2.950	5.666	7.118	2.491	-1.656	-2.286	-0.007
70	A	385	VAL	0	0.001	0.003	3.155	-2.006	-1.380	1.110	-0.325	-1.411	0.001
71	A	386	VAL	0	-0.019	-0.013	5.335	-0.762	-0.750	-0.001	-0.008	-0.003	0.000
72	A	387	LEU	0	0.035	0.019	8.828	-0.131	-0.131	0.000	0.000	0.000	0.000
73	A	388	PRO	0	-0.024	-0.011	10.995	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	389	LEU	0	0.011	-0.002	13.618	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	390	VAL	0	-0.032	-0.008	16.590	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	391	ALA	0	0.008	0.002	19.733	0.024	0.024	0.000	0.000	0.000	0.000
77	A	392	ILE	0	-0.025	-0.019	22.688	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	393	ALA	0	0.003	0.004	24.590	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	394	THR	0	0.011	0.002	26.554	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	395	PRO	0	-0.004	-0.021	29.918	0.005	0.005	0.000	0.000	0.000	0.000
81	A	396	ILE	0	0.000	0.008	32.697	0.003	0.003	0.000	0.000	0.000	0.000
82	A	397	GLU	-1	-0.742	-0.864	31.660	0.049	0.049	0.000	0.000	0.000	0.000
83	A	398	TYR	0	-0.073	-0.028	29.193	0.007	0.007	0.000	0.000	0.000	0.000
84	A	399	THR	0	-0.104	-0.058	33.830	0.000	0.000	0.000	0.000	0.000	0.000
85	A	400	ARG	1	0.884	0.926	36.264	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	401	ASN	0	-0.037	-0.030	33.613	0.009	0.009	0.000	0.000	0.000	0.000
87	A	402	PRO	0	0.029	0.024	33.376	0.007	0.007	0.000	0.000	0.000	0.000
88	A	403	LEU	0	0.006	0.005	32.756	0.006	0.006	0.000	0.000	0.000	0.000
89	A	404	ARG	1	0.938	0.957	26.877	-0.147	-0.147	0.000	0.000	0.000	0.000
90	A	405	VAL	0	-0.033	-0.020	28.331	0.009	0.009	0.000	0.000	0.000	0.000
91	A	406	PHE	0	-0.023	-0.002	27.751	0.012	0.012	0.000	0.000	0.000	0.000
92	A	407	GLU	-1	-0.807	-0.902	27.623	0.149	0.149	0.000	0.000	0.000	0.000
93	A	408	LEU	0	-0.025	-0.004	23.465	0.022	0.022	0.000	0.000	0.000	0.000
94	A	409	ASP	-1	-0.806	-0.912	23.355	0.147	0.147	0.000	0.000	0.000	0.000
95	A	410	PHE	0	-0.056	-0.027	23.154	0.014	0.014	0.000	0.000	0.000	0.000
96	A	411	GLU	-1	-0.891	-0.950	23.535	0.200	0.200	0.000	0.000	0.000	0.000
97	A	412	GLU	-1	-0.778	-0.854	22.742	0.279	0.279	0.000	0.000	0.000	0.000
98	A	413	ASN	0	-0.054	-0.055	18.754	0.076	0.076	0.000	0.000	0.000	0.000
99	A	414	LEU	0	0.002	0.009	18.874	0.053	0.053	0.000	0.000	0.000	0.000
100	A	415	ARG	1	0.767	0.865	20.227	-0.309	-0.309	0.000	0.000	0.000	0.000
101	A	416	ILE	0	0.011	0.010	14.601	0.058	0.058	0.000	0.000	0.000	0.000
102	A	417	ILE	0	0.039	0.025	15.395	0.105	0.105	0.000	0.000	0.000	0.000
103	A	418	ARG	1	0.931	0.956	16.019	-0.253	-0.253	0.000	0.000	0.000	0.000
104	A	419	TYR	0	0.006	0.001	15.594	0.005	0.005	0.000	0.000	0.000	0.000
105	A	420	CYS	0	-0.042	-0.016	11.944	0.125	0.125	0.000	0.000	0.000	0.000
106	A	421	VAL	0	0.034	0.027	12.816	0.064	0.064	0.000	0.000	0.000	0.000
107	A	422	LYS	1	0.835	0.911	15.136	-0.517	-0.517	0.000	0.000	0.000	0.000
108	A	423	TYR	0	-0.107	-0.099	12.613	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	424	ARG	1	0.909	0.955	11.359	-0.566	-0.566	0.000	0.000	0.000	0.000
110	A	425	LYS	1	0.822	0.932	7.943	-2.370	-2.370	0.000	0.000	0.000	0.000
111	A	426	ARG	1	0.851	0.935	5.728	-0.850	-0.850	0.000	0.000	0.000	0.000
112	A	427	ILE	0	-0.034	-0.026	7.924	0.302	0.302	0.000	0.000	0.000	0.000
113	A	428	ILE	0	0.019	0.016	7.449	-0.156	-0.156	0.000	0.000	0.000	0.000
114	A	429	PHE	0	0.019	-0.018	11.214	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	430	PRO	0	0.001	0.032	14.849	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	431	SER	0	0.010	-0.019	17.462	0.005	0.005	0.000	0.000	0.000	0.000
117	A	432	THR	0	0.002	-0.019	20.641	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	433	SER	0	0.015	0.012	23.361	0.005	0.005	0.000	0.000	0.000	0.000
119	A	434	GLU	-1	-0.743	-0.850	25.921	0.013	0.013	0.000	0.000	0.000	0.000
120	A	435	VAL	0	-0.034	0.009	24.855	0.002	0.002	0.000	0.000	0.000	0.000
121	A	436	TYR	0	-0.010	-0.022	24.473	0.008	0.008	0.000	0.000	0.000	0.000
122	A	437	GLY	0	-0.005	-0.007	30.099	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	438	MET	0	-0.085	-0.048	32.772	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	439	CYS	0	-0.036	0.026	32.187	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	440	SER	0	0.048	0.015	34.853	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	441	ASP	-1	-0.827	-0.894	33.045	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	442	LYS	1	0.940	0.951	34.057	0.049	0.049	0.000	0.000	0.000	0.000
128	A	443	TYR	0	0.000	-0.001	29.466	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	444	PHE	0	-0.026	-0.006	28.413	0.004	0.004	0.000	0.000	0.000	0.000
130	A	445	ASP	-1	-0.712	-0.822	26.929	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	446	GLU	-1	-0.797	-0.914	21.731	-0.079	-0.079	0.000	0.000	0.000	0.000
132	A	447	ASP	-1	-0.810	-0.870	22.895	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	448	HIS	0	-0.073	-0.047	25.629	0.007	0.007	0.000	0.000	0.000	0.000
134	A	449	SER	0	-0.062	-0.047	29.012	0.001	0.001	0.000	0.000	0.000	0.000
135	A	450	ASN	0	-0.015	-0.003	30.536	0.013	0.013	0.000	0.000	0.000	0.000
136	A	451	LEU	0	-0.010	-0.006	27.936	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	452	ILE	0	-0.027	0.002	32.181	0.006	0.006	0.000	0.000	0.000	0.000
138	A	453	VAL	0	0.014	0.010	33.238	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	454	GLY	0	0.017	0.004	36.210	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	455	PRO	0	0.004	-0.013	38.897	0.005	0.005	0.000	0.000	0.000	0.000
141	A	456	VAL	0	0.082	0.033	39.065	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	457	ASN	0	-0.018	0.012	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	458	LYS	1	0.887	0.929	40.348	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	459	PRO	0	0.097	0.038	38.007	0.000	0.000	0.000	0.000	0.000	0.000
145	A	460	ARG	1	0.851	0.908	31.705	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	461	TRP	0	-0.002	-0.004	33.564	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	462	ILE	0	0.025	0.026	32.038	0.003	0.003	0.000	0.000	0.000	0.000
148	A	463	TYR	0	0.062	0.049	24.302	0.004	0.004	0.000	0.000	0.000	0.000
149	A	464	SER	0	-0.039	-0.036	27.996	0.010	0.010	0.000	0.000	0.000	0.000
150	A	465	VAL	0	0.036	0.002	28.221	0.005	0.005	0.000	0.000	0.000	0.000
151	A	466	SER	0	-0.002	-0.008	27.193	0.011	0.011	0.000	0.000	0.000	0.000
152	A	467	LYS	1	0.869	0.940	20.154	-0.148	-0.148	0.000	0.000	0.000	0.000
153	A	468	GLN	0	0.063	0.043	23.801	0.015	0.015	0.000	0.000	0.000	0.000
154	A	469	LEU	0	-0.038	-0.017	25.625	0.003	0.003	0.000	0.000	0.000	0.000
155	A	470	LEU	0	0.015	0.006	20.507	0.011	0.011	0.000	0.000	0.000	0.000
156	A	471	ASP	-1	-0.752	-0.843	20.687	0.141	0.141	0.000	0.000	0.000	0.000
157	A	472	ARG	1	0.889	0.936	21.297	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	473	VAL	0	-0.012	0.002	21.691	0.005	0.005	0.000	0.000	0.000	0.000
159	A	474	ILE	0	-0.006	-0.006	16.305	0.024	0.024	0.000	0.000	0.000	0.000
160	A	475	TRP	0	-0.005	-0.007	18.210	0.026	0.026	0.000	0.000	0.000	0.000
161	A	476	ALA	0	-0.004	-0.003	19.918	0.002	0.002	0.000	0.000	0.000	0.000
162	A	477	TYR	0	0.009	0.004	17.816	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	478	GLY	0	0.012	0.013	16.372	0.027	0.027	0.000	0.000	0.000	0.000
164	A	479	GLU	-1	-0.881	-0.916	17.227	0.101	0.101	0.000	0.000	0.000	0.000
165	A	480	LYS	1	0.748	0.852	20.227	-0.166	-0.166	0.000	0.000	0.000	0.000
166	A	481	GLU	-1	-0.913	-0.964	18.748	0.316	0.316	0.000	0.000	0.000	0.000
167	A	482	GLY	0	-0.007	0.012	15.670	0.041	0.041	0.000	0.000	0.000	0.000
168	A	483	LEU	0	-0.054	-0.028	12.499	0.060	0.060	0.000	0.000	0.000	0.000
169	A	484	GLN	0	-0.012	-0.021	6.912	0.177	0.177	0.000	0.000	0.000	0.000
170	A	485	PHE	0	-0.010	0.000	10.541	0.192	0.192	0.000	0.000	0.000	0.000
171	A	486	THR	0	0.033	0.007	11.577	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	487	LEU	0	-0.038	-0.007	13.484	0.056	0.056	0.000	0.000	0.000	0.000
173	A	488	PHE	0	0.029	0.003	13.786	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	489	ARG	1	0.827	0.890	17.274	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	490	PRO	0	0.026	0.032	19.196	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	491	PHE	0	-0.021	-0.020	21.112	0.024	0.024	0.000	0.000	0.000	0.000
177	A	492	ASN	0	-0.058	-0.025	24.580	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	493	TRP	0	0.036	0.015	15.528	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	494	MET	0	0.000	0.010	22.884	0.027	0.027	0.000	0.000	0.000	0.000
180	A	495	GLY	0	0.092	0.044	23.195	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	496	PRO	0	0.017	0.006	22.509	0.022	0.022	0.000	0.000	0.000	0.000
182	A	497	ARG	1	0.909	0.962	20.482	0.179	0.179	0.000	0.000	0.000	0.000
183	A	498	LEU	0	0.023	0.025	22.185	0.000	0.000	0.000	0.000	0.000	0.000
184	A	499	ASP	-1	-0.772	-0.835	21.442	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	500	ASN	0	0.042	0.018	24.299	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	501	LEU	0	0.006	0.007	27.114	0.008	0.008	0.000	0.000	0.000	0.000
187	A	502	ASN	0	-0.005	-0.012	29.287	0.001	0.001	0.000	0.000	0.000	0.000
188	A	503	ALA	0	0.016	0.018	24.170	0.012	0.012	0.000	0.000	0.000	0.000
189	A	504	ALA	0	0.006	0.013	24.490	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	505	ARG	1	0.794	0.858	19.063	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	506	ILE	0	-0.020	0.002	17.054	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	507	GLY	0	0.042	-0.007	18.843	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	508	SER	0	-0.032	-0.016	20.111	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	509	SER	0	-0.014	-0.026	23.167	0.023	0.023	0.000	0.000	0.000	0.000
195	A	510	ARG	1	0.846	0.905	23.266	0.003	0.003	0.000	0.000	0.000	0.000
196	A	511	ALA	0	-0.019	0.009	28.930	0.002	0.002	0.000	0.000	0.000	0.000
197	A	512	ILE	0	0.082	0.024	27.472	0.003	0.003	0.000	0.000	0.000	0.000
198	A	513	THR	0	-0.001	-0.003	28.049	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	514	GLN	0	-0.010	-0.007	30.482	0.009	0.009	0.000	0.000	0.000	0.000
200	A	515	LEU	0	-0.007	0.006	33.888	0.002	0.002	0.000	0.000	0.000	0.000
201	A	516	ILE	0	0.028	0.017	30.489	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	517	LEU	0	-0.005	-0.001	32.328	0.001	0.001	0.000	0.000	0.000	0.000
203	A	518	ASN	0	-0.065	-0.038	35.560	0.001	0.001	0.000	0.000	0.000	0.000
204	A	519	LEU	0	-0.004	0.006	37.173	0.002	0.002	0.000	0.000	0.000	0.000
205	A	520	VAL	0	-0.014	-0.003	35.198	0.000	0.000	0.000	0.000	0.000	0.000
206	A	521	GLU	-1	-0.872	-0.927	37.625	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	522	GLY	0	-0.004	0.015	40.626	0.003	0.003	0.000	0.000	0.000	0.000
208	A	523	SER	0	-0.089	-0.065	40.558	0.003	0.003	0.000	0.000	0.000	0.000
209	A	524	PRO	0	-0.022	-0.030	42.472	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	525	ILE	0	0.021	0.032	39.282	0.002	0.002	0.000	0.000	0.000	0.000
211	A	526	LYS	1	0.869	0.921	38.841	0.012	0.012	0.000	0.000	0.000	0.000
212	A	527	LEU	0	0.033	0.037	40.510	0.000	0.000	0.000	0.000	0.000	0.000
213	A	528	ILE	0	-0.021	-0.024	38.938	0.002	0.002	0.000	0.000	0.000	0.000
214	A	529	ASP	-1	-0.859	-0.908	42.338	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	530	GLY	0	0.014	0.016	45.119	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	531	GLY	0	-0.007	-0.001	40.955	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	532	LYS	1	0.841	0.886	40.358	0.032	0.032	0.000	0.000	0.000	0.000
218	A	533	GLN	0	-0.049	-0.017	37.456	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	534	LYS	1	0.918	0.954	35.887	0.046	0.046	0.000	0.000	0.000	0.000
220	A	535	ARG	1	0.753	0.854	31.126	0.040	0.040	0.000	0.000	0.000	0.000
221	A	536	CYS	0	0.020	0.062	28.353	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	537	PHE	0	-0.016	-0.008	27.370	0.010	0.010	0.000	0.000	0.000	0.000
223	A	538	THR	0	0.011	-0.002	21.622	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	539	ASP	-1	-0.663	-0.783	22.645	-0.239	-0.239	0.000	0.000	0.000	0.000
225	A	540	ILE	0	-0.026	-0.016	17.407	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	541	ARG	1	0.795	0.860	18.023	0.219	0.219	0.000	0.000	0.000	0.000
227	A	542	ASP	-1	-0.776	-0.869	18.097	-0.335	-0.335	0.000	0.000	0.000	0.000
228	A	543	GLY	0	-0.023	-0.023	17.653	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	544	ILE	0	-0.011	-0.024	12.808	0.002	0.002	0.000	0.000	0.000	0.000
230	A	545	GLU	-1	-0.723	-0.827	12.661	-0.975	-0.975	0.000	0.000	0.000	0.000
231	A	546	ALA	0	-0.002	0.003	12.666	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	547	LEU	0	-0.011	-0.017	10.756	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	548	TYR	0	-0.036	-0.040	7.183	0.301	0.301	0.000	0.000	0.000	0.000
234	A	549	ARG	1	0.793	0.881	7.796	0.437	0.437	0.000	0.000	0.000	0.000
235	A	550	ILE	0	0.015	0.008	9.312	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	551	ILE	0	-0.042	-0.011	3.519	0.149	0.513	0.013	-0.066	-0.311	0.000
237	A	552	GLU	-1	-0.772	-0.849	5.065	-4.076	-3.913	-0.001	-0.004	-0.158	0.000
238	A	553	ASN	0	-0.059	-0.036	6.014	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	554	ALA	0	0.046	0.016	7.917	0.020	0.020	0.000	0.000	0.000	0.000
240	A	555	GLY	0	0.001	0.003	9.982	0.166	0.166	0.000	0.000	0.000	0.000
241	A	556	ASN	0	-0.054	-0.043	8.337	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	557	ARG	1	0.768	0.857	10.525	0.627	0.627	0.000	0.000	0.000	0.000
243	A	558	CYS	0	0.035	0.029	10.415	0.015	0.015	0.000	0.000	0.000	0.000
244	A	559	ASP	-1	-0.820	-0.863	9.632	0.152	0.152	0.000	0.000	0.000	0.000
245	A	560	GLY	0	-0.012	-0.008	12.416	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	561	GLU	-1	-0.828	-0.867	14.958	-0.095	-0.095	0.000	0.000	0.000	0.000
247	A	562	ILE	0	-0.018	-0.016	16.649	0.052	0.052	0.000	0.000	0.000	0.000
248	A	563	ILE	0	-0.001	0.006	14.734	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	564	ASN	0	-0.037	-0.012	18.736	0.034	0.034	0.000	0.000	0.000	0.000
250	A	565	ILE	0	-0.014	-0.002	15.459	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	566	GLY	0	0.033	-0.004	19.926	0.016	0.016	0.000	0.000	0.000	0.000
252	A	567	ASN	0	0.082	0.046	22.936	0.002	0.002	0.000	0.000	0.000	0.000
253	A	568	PRO	0	0.007	-0.018	25.760	0.014	0.014	0.000	0.000	0.000	0.000
254	A	569	GLU	-1	-0.923	-0.959	28.760	-0.138	-0.138	0.000	0.000	0.000	0.000
255	A	570	ASN	0	-0.036	-0.005	27.385	0.011	0.011	0.000	0.000	0.000	0.000
256	A	571	GLU	-1	-0.913	-0.991	30.647	-0.065	-0.065	0.000	0.000	0.000	0.000
257	A	572	ALA	0	0.034	0.027	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	573	SER	0	-0.063	-0.069	35.195	0.005	0.005	0.000	0.000	0.000	0.000
259	A	574	ILE	0	-0.024	-0.023	35.102	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	575	GLU	-1	-0.822	-0.894	37.559	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	576	GLU	-1	-0.787	-0.851	38.445	-0.066	-0.066	0.000	0.000	0.000	0.000
262	A	577	LEU	0	-0.028	-0.004	32.523	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	578	GLY	0	0.016	-0.006	36.246	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	579	GLU	-1	-0.908	-0.958	38.606	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	580	MET	0	-0.036	-0.017	34.622	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	581	LEU	0	-0.011	-0.008	32.890	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	582	LEU	0	0.014	0.010	36.802	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	583	ALA	0	-0.022	-0.013	40.025	0.000	0.000	0.000	0.000	0.000	0.000
269	A	584	SER	0	-0.063	-0.054	35.644	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	585	PHE	0	-0.006	-0.018	38.030	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	586	GLU	-1	-0.814	-0.888	39.294	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	587	LYS	1	0.825	0.930	37.158	0.109	0.109	0.000	0.000	0.000	0.000
273	A	588	HIS	0	-0.013	-0.014	34.917	0.003	0.003	0.000	0.000	0.000	0.000
274	A	589	PRO	0	-0.019	-0.019	38.240	0.005	0.005	0.000	0.000	0.000	0.000
275	A	590	LEU	0	-0.021	-0.020	36.035	0.002	0.002	0.000	0.000	0.000	0.000
276	A	591	ARG	1	0.740	0.839	39.999	0.056	0.056	0.000	0.000	0.000	0.000
277	A	592	HIS	0	-0.042	-0.022	41.657	0.004	0.004	0.000	0.000	0.000	0.000
278	A	593	HIS	0	-0.034	-0.011	39.827	0.007	0.007	0.000	0.000	0.000	0.000
279	A	594	PHE	0	0.023	0.022	37.098	0.002	0.002	0.000	0.000	0.000	0.000
280	A	595	PRO	0	0.022	0.019	42.585	0.000	0.000	0.000	0.000	0.000	0.000
281	A	596	PRO	0	0.013	0.002	44.749	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	597	PHE	0	0.054	0.031	42.556	0.002	0.002	0.000	0.000	0.000	0.000
283	A	598	ALA	0	-0.016	-0.005	45.407	0.001	0.001	0.000	0.000	0.000	0.000
284	A	599	GLY	0	-0.001	0.014	45.828	0.002	0.002	0.000	0.000	0.000	0.000
285	A	600	PHE	0	0.021	0.003	41.352	0.002	0.002	0.000	0.000	0.000	0.000
286	A	601	ARG	1	0.911	0.951	44.842	0.014	0.014	0.000	0.000	0.000	0.000
287	A	602	VAL	0	0.021	0.020	45.122	0.000	0.000	0.000	0.000	0.000	0.000
288	A	603	VAL	0	-0.081	-0.061	43.883	0.003	0.003	0.000	0.000	0.000	0.000
289	A	616	VAL	0	-0.011	-0.018	33.410	0.001	0.001	0.000	0.000	0.000	0.000
290	A	617	GLU	-1	-0.866	-0.922	36.904	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	618	HIS	0	-0.060	-0.023	34.140	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	619	ARG	1	0.854	0.919	28.631	0.020	0.020	0.000	0.000	0.000	0.000
293	A	620	LYS	1	0.879	0.936	29.573	0.081	0.081	0.000	0.000	0.000	0.000
294	A	621	PRO	0	-0.008	0.015	24.743	0.011	0.011	0.000	0.000	0.000	0.000
295	A	622	SER	0	0.006	-0.021	26.359	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	623	ILE	0	0.039	0.008	22.558	0.004	0.004	0.000	0.000	0.000	0.000
297	A	624	ARG	1	0.783	0.854	22.452	0.063	0.063	0.000	0.000	0.000	0.000
298	A	625	ASN	0	0.029	-0.006	19.236	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	626	ALA	0	0.051	0.026	17.763	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	627	HIS	0	-0.058	-0.041	18.134	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	628	ARG	1	0.750	0.836	18.803	0.095	0.095	0.000	0.000	0.000	0.000
302	A	629	CYS	0	-0.043	-0.021	14.734	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	630	LEU	0	-0.024	-0.007	12.513	-0.063	-0.063	0.000	0.000	0.000	0.000
304	A	631	ASP	-1	-0.793	-0.841	15.108	-0.580	-0.580	0.000	0.000	0.000	0.000
305	A	632	TRP	0	-0.068	-0.035	16.526	0.003	0.003	0.000	0.000	0.000	0.000
306	A	633	GLU	-1	-0.859	-0.926	18.556	-0.258	-0.258	0.000	0.000	0.000	0.000
307	A	634	PRO	0	-0.067	-0.017	21.306	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	635	LYS	1	0.867	0.895	21.189	0.369	0.369	0.000	0.000	0.000	0.000
309	A	636	ILE	0	-0.062	-0.006	23.355	0.005	0.005	0.000	0.000	0.000	0.000
310	A	637	ASP	-1	-0.850	-0.923	26.082	-0.156	-0.156	0.000	0.000	0.000	0.000
311	A	638	MET	0	-0.051	-0.037	29.569	0.002	0.002	0.000	0.000	0.000	0.000
312	A	639	GLN	0	-0.002	-0.019	31.123	0.008	0.008	0.000	0.000	0.000	0.000
313	A	640	GLU	-1	-0.806	-0.885	27.291	-0.223	-0.223	0.000	0.000	0.000	0.000
314	A	641	THR	0	0.003	-0.021	25.755	0.005	0.005	0.000	0.000	0.000	0.000
315	A	642	ILE	0	-0.014	0.001	28.240	0.005	0.005	0.000	0.000	0.000	0.000
316	A	643	ASP	-1	-0.773	-0.858	31.312	-0.112	-0.112	0.000	0.000	0.000	0.000
317	A	644	GLU	-1	-0.925	-0.966	24.809	-0.235	-0.235	0.000	0.000	0.000	0.000
318	A	645	THR	0	-0.061	-0.053	27.198	0.001	0.001	0.000	0.000	0.000	0.000
319	A	646	LEU	0	0.013	0.010	28.457	0.009	0.009	0.000	0.000	0.000	0.000
320	A	647	ASP	-1	-0.793	-0.836	31.211	-0.126	-0.126	0.000	0.000	0.000	0.000
321	A	648	PHE	0	0.047	0.004	25.138	0.001	0.001	0.000	0.000	0.000	0.000
322	A	649	PHE	0	0.011	0.013	28.916	0.007	0.007	0.000	0.000	0.000	0.000
323	A	650	LEU	0	0.011	0.001	30.641	0.008	0.008	0.000	0.000	0.000	0.000
324	A	651	ARG	1	0.760	0.846	31.438	0.127	0.127	0.000	0.000	0.000	0.000
325	A	652	THR	0	-0.100	-0.068	27.967	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	653	VAL	0	-0.016	0.006	31.205	0.006	0.006	0.000	0.000	0.000	0.000
327	A	654	ASP	-1	-0.835	-0.892	33.770	-0.040	-0.040	0.000	0.000	0.000	0.000
328	A	655	LEU	0	-0.023	-0.019	35.557	0.005	0.005	0.000	0.000	0.000	0.000
329	A	656	THR	0	-0.146	-0.084	38.642	0.004	0.004	0.000	0.000	0.000	0.000
330	A	657	ASP	-1	-1.004	-0.989	36.990	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:316:MET)