FMO DATABASE

FMODB ID: P8JNY

Calculation Name: 3HM1-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HM1

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3137449.757417
FMO2-HF: Nuclear repulsion	3039313.067809
FMO2-HF: Total energy	-98136.689608
FMO2-MP2: Total energy	-98413.535861

3D Structure

Snapshot

Ligand structure

J3Z

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.
-92.895	-72.246	67.870	-30.788	-57.734	0.111

Interactive mode: IFIE and PIEDA for fragment #237(A:2:J3Z)

Summations of interaction energy for fragment #237(A:2:J3Z)

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.
-92.895	-72.246	67.87	-30.788	-57.734	-0.111

Interaction energy analysis for fragmet #237(A:2:J3Z)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.111 / q_NPA : -0.106

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].
1	A	309	SER	1	0.848	0.911	30.580	0.150	0.150	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.141	0.073	26.133	0.007	0.007	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.006	0.009	29.737	0.002	0.002	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.100	0.039	27.187	-0.010	-0.010	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.857	-0.926	26.081	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.039	-0.035	25.839	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.060	-0.016	22.810	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.068	0.013	21.603	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.027	-0.026	20.997	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.012	0.010	21.535	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.024	-0.003	17.615	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.018	-0.020	16.705	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.893	-0.942	17.301	-0.387	-0.387	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.006	-0.021	16.376	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.926	-0.968	11.394	-0.573	-0.573	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.026	-0.003	8.617	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.003	0.010	10.105	0.099	0.099	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.020	0.005	7.393	-0.362	-0.362	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.025	-0.003	6.084	0.370	0.370	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.031	0.005	7.497	0.186	0.186	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.024	0.026	7.448	-0.575	-0.575	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.932	-0.963	8.708	-0.519	-0.519	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.030	-0.022	10.877	0.194	0.194	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.852	-0.930	12.469	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.070	-0.033	16.040	0.069	0.069	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.036	-0.014	17.703	0.043	0.043	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.945	0.977	14.861	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.006	-0.011	16.908	0.004	0.004	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.006	-0.009	10.253	0.006	0.006	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.012	0.006	12.722	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.855	-0.930	10.287	1.340	1.340	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.068	0.016	8.822	0.246	0.246	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.049	-0.024	9.605	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	342	MET	0	-0.047	-0.006	6.795	-0.268	-0.268	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.045	0.031	2.812	-2.547	-1.148	0.477	-0.492	-1.385	0.005
36	A	344	GLY	0	0.023	0.013	4.920	-0.360	-0.218	-0.001	-0.002	-0.140	0.000
37	A	345	LEU	0	-0.043	-0.029	6.953	-0.567	-0.567	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.022	-0.014	2.043	-3.593	-1.631	3.284	-1.017	-4.229	0.002
39	A	347	THR	0	0.005	-0.005	2.231	-8.761	-6.657	5.118	-2.118	-5.104	-0.032
40	A	348	ASN	0	0.049	0.037	3.820	-0.561	-0.310	0.010	-0.013	-0.247	0.000
41	A	349	LEU	0	-0.064	-0.046	2.565	-0.494	0.736	0.260	-0.343	-1.147	0.000
42	A	350	ALA	0	0.037	0.017	2.397	-3.508	-1.771	2.156	-1.070	-2.822	0.003
43	A	351	ASP	-1	-0.767	-0.894	3.625	-0.717	-0.443	0.039	-0.021	-0.291	0.001
44	A	352	ARG	1	0.819	0.896	6.453	2.925	2.925	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.837	-0.894	1.485	-36.817	-49.053	31.564	-14.278	-5.051	-0.103
46	A	354	LEU	0	0.015	0.027	5.896	0.930	0.930	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.026	0.009	8.261	0.432	0.432	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.052	-0.027	8.595	0.401	0.401	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.015	0.009	7.304	0.347	0.347	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.037	0.015	10.103	0.240	0.240	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.034	-0.034	13.311	0.227	0.227	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.006	0.003	11.958	0.090	0.090	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.040	0.015	13.851	0.095	0.095	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.891	0.952	15.508	0.596	0.596	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.796	0.925	17.379	0.506	0.506	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.009	0.020	16.195	0.036	0.036	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.023	-0.027	18.907	0.013	0.013	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.006	0.005	22.559	0.005	0.005	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.035	0.013	17.899	0.012	0.012	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.013	-0.027	21.775	0.002	0.002	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.924	-0.951	23.805	-0.206	-0.206	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.069	-0.025	22.498	0.020	0.020	0.000	0.000	0.000	0.000
63	A	371	THR	0	0.029	0.010	25.276	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.020	0.011	21.941	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.005	-0.007	21.517	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.784	-0.884	21.172	-0.229	-0.229	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.086	-0.049	19.921	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.038	0.016	16.452	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.041	0.037	15.882	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.055	-0.024	15.726	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.000	-0.014	13.515	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.909	-0.961	11.609	-0.530	-0.530	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.093	-0.026	10.866	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	382	ALA	0	-0.009	-0.010	10.900	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.032	0.016	3.333	-1.112	-0.427	0.028	-0.079	-0.634	0.000
76	A	384	LEU	0	0.024	0.023	2.418	-2.421	-0.676	1.862	-0.484	-3.122	-0.005
77	A	385	GLU	-1	-0.832	-0.942	4.630	-0.340	-0.199	-0.001	-0.006	-0.134	0.000
78	A	386	ILE	0	-0.045	-0.028	6.819	0.338	0.338	0.000	0.000	0.000	0.000
79	A	387	LEU	0	0.013	0.011	2.761	-3.449	-0.177	1.661	-1.032	-3.902	0.007
80	A	388	MET	0	-0.041	-0.017	2.356	-1.476	1.330	1.730	-1.021	-3.516	-0.007
81	A	389	ILE	0	-0.002	0.006	3.896	0.275	0.446	0.003	-0.004	-0.171	0.000
82	A	390	GLY	0	0.048	0.027	5.834	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.002	-0.029	2.315	-2.402	-0.942	2.405	-0.881	-2.984	0.006
84	A	392	VAL	0	0.006	0.046	4.523	-0.681	-0.583	0.000	-0.022	-0.075	0.000
85	A	393	TRP	0	0.001	-0.009	7.616	-0.155	-0.155	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.848	0.955	2.829	-4.889	-2.853	0.109	-0.996	-1.150	0.011
87	A	395	SER	0	-0.066	-0.076	7.313	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.018	0.029	10.063	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.970	-0.974	12.860	0.050	0.050	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.036	0.001	12.895	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.027	-0.025	13.725	0.073	0.073	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.010	-0.002	14.048	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.909	0.962	11.412	-0.298	-0.298	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.028	0.019	4.993	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.021	-0.010	7.797	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.039	0.012	2.613	-4.633	-0.920	1.125	-1.063	-3.774	0.012
97	A	405	ALA	0	0.044	0.025	4.430	-1.991	-1.867	-0.001	-0.011	-0.113	0.000
98	A	406	PRO	0	-0.015	0.024	7.149	0.393	0.393	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.010	-0.018	10.627	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.047	-0.023	6.593	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.012	0.014	8.889	0.260	0.260	0.000	0.000	0.000	0.000
102	A	410	LEU	0	0.007	0.001	7.058	-0.128	-0.128	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.866	-0.949	10.325	0.477	0.477	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.942	0.968	11.270	-0.338	-0.338	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.056	-0.039	12.143	0.017	0.017	0.000	0.000	0.000	0.000
106	A	414	GLN	0	-0.021	-0.001	11.315	0.011	0.011	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.068	0.027	9.044	0.078	0.078	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.890	0.922	9.346	-0.441	-0.441	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.073	-0.021	10.999	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.029	0.014	6.127	0.053	0.053	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.905	-0.941	8.626	0.732	0.732	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.049	0.017	7.690	0.333	0.333	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.031	-0.001	2.113	-1.278	-0.413	1.570	-0.386	-2.048	0.000
114	A	422	VAL	0	-0.021	-0.018	6.071	-0.184	-0.184	0.000	0.000	0.000	0.000
115	A	423	GLU	-1	-0.911	-0.948	8.752	0.255	0.255	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.034	0.005	2.836	-1.131	-0.114	0.145	-0.182	-0.980	0.000
117	A	425	PHE	0	0.006	-0.010	4.841	0.174	0.174	0.000	0.000	0.000	0.000
118	A	426	ASP	-1	-0.801	-0.903	7.183	0.454	0.454	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.012	0.001	7.969	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.073	0.029	3.391	-0.680	-0.003	0.044	-0.121	-0.600	0.000
121	A	429	LEU	0	0.012	0.007	7.356	0.016	0.016	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.020	0.004	10.087	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.009	-0.013	9.588	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.033	-0.004	9.688	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.056	-0.044	11.556	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.886	0.934	14.185	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.028	-0.004	10.814	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.962	0.967	14.467	-0.291	-0.291	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.074	-0.007	17.272	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.076	-0.033	17.387	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.024	0.013	19.417	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.053	-0.020	14.021	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.051	0.027	17.943	0.016	0.016	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.056	0.015	15.965	0.000	0.000	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.881	-0.951	16.760	-0.141	-0.141	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.742	-0.854	18.351	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.030	-0.013	9.481	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.018	0.016	14.132	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.044	-0.005	15.504	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.001	0.002	14.014	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.931	0.984	9.030	0.505	0.505	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.013	-0.019	12.813	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.023	-0.013	15.930	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.034	-0.022	10.460	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.025	0.001	14.037	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.008	0.002	14.835	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.019	-0.016	16.966	0.029	0.029	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.058	-0.054	12.720	0.046	0.046	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.102	0.038	15.805	0.000	0.000	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.007	0.014	17.521	0.024	0.024	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.036	-0.018	17.685	0.014	0.014	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.013	-0.012	17.820	0.011	0.011	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.051	0.032	21.003	0.021	0.021	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.004	-0.005	23.643	0.011	0.011	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.058	-0.033	23.686	0.015	0.015	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.012	0.017	22.414	0.010	0.010	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.045	-0.026	24.495	0.005	0.005	0.000	0.000	0.000	0.000
158	A	466	LEU	0	-0.016	0.018	21.399	0.003	0.003	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.731	0.826	25.292	0.171	0.171	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.007	0.000	28.677	0.013	0.013	0.000	0.000	0.000	0.000
161	A	469	LEU	0	0.011	0.008	31.427	0.008	0.008	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.766	-0.881	30.172	-0.128	-0.128	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.820	-0.905	27.311	-0.185	-0.185	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.829	0.911	25.375	0.119	0.119	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.896	-0.942	26.793	-0.125	-0.125	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.021	0.001	27.013	0.014	0.014	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.051	0.009	22.153	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.057	0.014	24.174	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.924	0.968	26.050	0.146	0.146	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.066	-0.025	23.184	0.006	0.006	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.003	-0.006	19.847	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.860	-0.915	23.648	-0.113	-0.113	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.851	0.941	26.055	0.163	0.163	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.009	0.019	19.711	0.006	0.006	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.007	-0.001	23.142	0.010	0.010	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.909	-0.962	24.594	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.125	-0.078	23.292	0.003	0.003	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.025	0.002	19.760	0.007	0.007	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.049	0.023	23.619	0.011	0.011	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.042	-0.001	27.027	0.012	0.012	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.012	-0.028	22.035	0.005	0.005	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.038	0.005	22.831	0.010	0.010	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.009	-0.009	27.077	0.007	0.007	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.900	0.963	27.271	0.094	0.094	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.039	-0.017	26.994	0.001	0.001	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.014	0.002	29.117	0.006	0.006	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.038	-0.002	26.973	0.005	0.005	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.011	-0.005	31.345	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.070	0.015	32.289	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.034	-0.029	31.957	0.000	0.000	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.014	0.010	29.802	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.011	0.013	28.033	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.033	0.040	27.075	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.049	-0.018	27.083	0.001	0.001	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.803	0.881	20.777	0.009	0.009	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.027	0.007	22.510	0.002	0.002	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.015	0.005	21.968	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.033	-0.036	21.259	0.000	0.000	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.018	-0.005	17.473	0.011	0.011	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.042	0.011	17.011	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.036	-0.009	17.813	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.035	-0.018	12.972	0.003	0.003	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.031	0.010	12.874	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.009	0.016	13.161	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.007	-0.005	10.761	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	514	ILE	0	-0.006	-0.009	7.827	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.933	1.008	8.742	0.197	0.197	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.047	-0.017	10.033	-0.113	-0.113	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.028	-0.013	5.997	0.005	0.005	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.059	0.031	5.565	-0.572	-0.572	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.020	-0.021	6.075	-0.284	-0.284	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.951	0.977	6.867	0.112	0.112	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.007	-0.009	2.847	-0.022	0.494	0.454	-0.334	-0.637	0.001
214	A	522	MET	0	0.048	0.022	2.216	-5.537	-4.703	3.252	-1.448	-2.637	-0.032
215	A	523	GLU	-1	-0.915	-0.958	4.895	1.329	1.400	-0.001	-0.003	-0.068	0.000
216	A	524	HIS	0	-0.043	-0.014	2.466	-4.000	-1.666	1.407	-1.355	-2.386	0.004
217	A	525	LEU	0	0.020	0.014	2.033	1.651	1.386	8.839	-2.073	-6.501	0.009
218	A	526	TYR	0	0.060	0.029	3.400	-0.696	-0.817	0.114	0.524	-0.516	0.003
219	A	527	SER	0	-0.068	-0.035	6.593	-0.391	-0.391	0.000	0.000	0.000	0.000
220	A	528	MET	0	0.021	0.005	3.115	-2.245	-1.018	0.215	-0.399	-1.043	0.004
221	A	529	LYS	1	0.975	0.998	6.683	-1.713	-1.713	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.084	-0.037	8.332	-0.567	-0.567	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.841	0.924	10.265	-1.375	-1.375	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.032	-0.016	10.824	-0.191	-0.191	0.000	0.000	0.000	0.000
225	A	533	VAL	0	0.024	0.030	8.271	-0.154	-0.154	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.026	-0.018	6.485	-0.214	-0.214	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.030	-0.010	9.081	0.269	0.269	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.010	0.010	5.307	0.058	0.058	0.000	0.000	0.000	0.000
229	A	537	TYR	0	-0.013	-0.003	8.372	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.914	-0.981	10.092	-0.095	-0.095	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.007	0.027	10.168	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.012	-0.017	3.869	-0.460	-0.080	0.003	-0.058	-0.327	0.000
233	A	541	LEU	0	-0.092	-0.055	7.540	0.200	0.200	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.918	-0.943	9.646	-0.268	-0.268	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.092	-0.042	7.596	0.006	0.006	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.987	-0.983	6.315	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:2:J3Z)