FMO DATABASE

FMODB ID: P3N7L

Calculation Name: 3ERD-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ERD

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	-3142599.325693
FMO2-HF: Nuclear repulsion	3044462.627633
FMO2-HF: Total energy	-98136.69806
FMO2-MP2: Total energy	-98413.597771

3D Structure

Snapshot

Ligand structure

DES

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.
-118.638	-94.119	76.093	-36.125	-64.487	0.118

Interactive mode: IFIE and PIEDA for fragment #237(A:600:DES)

Summations of interaction energy for fragment #237(A:600:DES)

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.
-118.638	-94.119	76.093	-36.125	-64.487	-0.118

Interaction energy analysis for fragmet #237(A:600:DES)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.118 / q_NPA : -0.136

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	0.831	0.900	30.308	0.011	0.011	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.135	0.069	25.204	0.003	0.003	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.018	0.009	29.207	0.006	0.006	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.075	0.033	26.935	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.801	-0.917	25.818	0.068	0.068	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.009	-0.004	25.782	0.000	0.000	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.004	0.006	22.196	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.042	0.021	20.931	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.004	-0.012	20.768	0.003	0.003	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.021	0.000	21.335	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.031	-0.015	17.046	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.008	-0.015	16.620	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.883	-0.937	16.933	-0.105	-0.105	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.055	-0.019	16.145	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.812	-0.885	11.615	0.151	0.151	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.028	-0.003	8.690	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.014	-0.002	10.256	0.129	0.129	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.008	-0.002	7.635	-0.244	-0.244	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.040	-0.010	6.347	0.228	0.228	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.011	-0.005	7.668	0.187	0.187	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.048	0.021	7.402	-0.411	-0.411	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.844	-0.929	8.771	-0.747	-0.747	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.011	-0.018	11.863	0.126	0.126	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.867	-0.898	14.711	0.082	0.082	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.060	0.050	12.659	0.005	0.005	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.012	-0.016	15.288	0.033	0.033	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.751	0.863	15.467	-0.101	-0.101	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.012	-0.025	16.077	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.031	0.014	10.864	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.035	0.008	11.834	0.014	0.014	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.731	-0.870	7.642	0.468	0.468	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.051	0.001	7.275	0.210	0.210	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.102	-0.020	8.497	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.010	-0.006	6.546	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.034	0.035	2.417	-2.993	-2.439	4.644	-1.300	-3.898	0.016
36	A	344	GLY	0	0.018	0.027	4.505	-0.651	-0.486	-0.001	-0.009	-0.154	0.000
37	A	345	LEU	0	-0.026	-0.007	7.312	-0.317	-0.317	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.014	-0.010	2.301	-3.798	-1.105	2.183	-0.808	-4.068	0.003
39	A	347	THR	0	0.007	-0.025	2.709	-7.145	-3.370	0.800	-1.650	-2.926	-0.014
40	A	348	ASN	0	0.016	0.021	3.720	-0.658	-0.490	0.003	0.053	-0.224	0.000
41	A	349	LEU	0	-0.041	-0.025	2.782	-0.517	0.624	0.211	-0.259	-1.093	0.001
42	A	350	ALA	0	0.016	0.006	2.462	-2.674	-1.291	2.307	-1.018	-2.673	0.001
43	A	351	ASP	-1	-0.855	-0.943	3.760	-0.540	-0.274	0.019	-0.047	-0.239	0.000
44	A	352	ARG	1	0.849	0.918	6.645	2.050	2.050	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.830	-0.900	1.583	-36.926	-43.953	24.372	-11.707	-5.638	-0.111
46	A	354	LEU	0	0.027	0.016	4.942	0.954	0.954	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.010	0.017	8.148	0.420	0.420	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.025	-0.024	8.568	0.378	0.378	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.022	0.006	6.792	0.292	0.292	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.047	0.031	9.801	0.215	0.215	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.085	-0.067	13.109	0.185	0.185	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.021	0.019	11.714	0.077	0.077	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.058	0.018	13.611	0.079	0.079	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.887	0.952	15.209	0.363	0.363	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.808	0.901	17.031	0.165	0.165	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.019	0.017	15.836	0.035	0.035	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.025	-0.037	18.694	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.003	0.008	22.309	0.010	0.010	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.013	0.002	17.215	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.036	-0.032	21.371	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.917	-0.952	23.290	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.021	0.006	21.772	0.003	0.003	0.000	0.000	0.000	0.000
63	A	371	THR	0	0.007	0.001	24.795	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.040	0.015	20.523	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.011	-0.005	20.517	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.779	-0.908	20.254	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.092	-0.046	18.776	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	376	VAL	0	-0.011	-0.013	15.783	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.030	0.017	15.176	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.058	-0.021	15.429	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.015	-0.022	12.181	0.011	0.011	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.898	-0.948	11.006	-0.308	-0.308	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.092	-0.033	10.825	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.012	0.000	10.980	0.004	0.004	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.054	0.018	2.509	-0.975	-0.006	0.347	-0.183	-1.133	-0.001
76	A	384	LEU	0	0.018	0.015	2.350	-1.083	-0.226	2.232	-0.504	-2.585	-0.001
77	A	385	GLU	-1	-0.834	-0.914	5.241	0.684	0.684	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.029	-0.020	6.771	0.319	0.319	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.006	0.009	2.536	-3.251	-0.099	2.527	-1.443	-4.236	0.008
80	A	388	MET	0	-0.023	-0.010	2.633	-1.460	1.466	1.366	-1.221	-3.071	-0.014
81	A	389	ILE	0	-0.011	0.007	3.559	0.409	0.464	0.003	0.093	-0.151	0.000
82	A	390	GLY	0	0.033	0.012	5.506	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	391	LEU	0	0.006	0.016	2.649	-3.321	-0.841	1.113	-0.950	-2.642	0.010
84	A	392	VAL	0	-0.011	-0.004	4.564	-1.066	-0.963	0.000	-0.016	-0.086	0.000
85	A	393	TRP	0	-0.015	-0.012	7.417	-0.339	-0.339	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.837	0.927	2.285	-8.807	-6.555	1.288	-1.490	-2.049	0.022
87	A	395	SER	0	-0.034	-0.018	7.770	-0.154	-0.154	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.027	0.037	10.403	-0.192	-0.192	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.996	-0.973	13.179	0.457	0.457	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.005	-0.001	13.077	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.016	-0.023	13.878	0.113	0.113	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.040	-0.016	13.724	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.922	0.941	10.807	-0.738	-0.738	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.011	0.008	4.700	-0.178	-0.065	-0.001	-0.003	-0.109	0.000
95	A	403	LEU	0	-0.009	-0.014	8.322	-0.138	-0.138	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.012	0.004	2.055	-3.874	-1.363	3.721	-1.493	-4.738	0.010
97	A	405	ALA	0	0.080	0.032	5.061	-1.208	-1.128	-0.001	-0.005	-0.075	0.000
98	A	406	PRO	0	0.006	0.009	7.784	0.262	0.262	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.047	-0.026	10.713	0.024	0.024	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.030	-0.016	6.554	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.011	0.020	8.977	0.374	0.374	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.036	-0.014	5.994	-0.197	-0.197	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.800	-0.898	9.571	0.943	0.943	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.866	0.885	9.104	-0.458	-0.458	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.079	-0.042	10.168	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.047	0.020	9.762	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.047	0.025	7.124	0.090	0.090	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.905	0.948	7.889	-0.501	-0.501	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.082	-0.024	10.045	-0.144	-0.144	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.005	0.013	4.406	-0.209	-0.019	0.000	-0.019	-0.171	0.000
111	A	419	GLU	-1	-0.858	-0.934	7.627	-0.416	-0.416	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.018	0.023	6.164	-0.543	-0.543	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.005	0.013	2.457	-4.614	-2.074	3.121	-1.128	-4.534	0.010
114	A	422	VAL	0	-0.050	-0.026	5.878	0.643	0.643	0.000	0.000	0.000	0.000
115	A	423	GLU	-1	-0.846	-0.932	8.392	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.009	0.001	3.219	-0.600	0.157	0.047	-0.154	-0.650	0.000
117	A	425	PHE	0	0.034	-0.003	2.710	-0.245	0.524	0.164	-0.173	-0.760	-0.001
118	A	426	ASP	-1	-0.764	-0.857	5.765	0.668	0.668	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.043	-0.007	7.979	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.076	0.030	2.825	-0.650	-0.057	0.288	-0.127	-0.753	0.000
121	A	429	LEU	0	-0.001	0.005	7.286	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.041	-0.009	10.062	-0.136	-0.136	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.005	-0.007	9.894	-0.160	-0.160	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.006	0.010	10.316	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.059	-0.043	11.917	-0.144	-0.144	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.897	0.959	14.783	-0.450	-0.450	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.051	0.001	10.371	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.931	0.960	14.577	-0.802	-0.802	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.069	-0.029	17.298	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.066	-0.019	18.375	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.004	0.006	19.301	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.046	-0.016	13.670	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.002	-0.006	17.442	0.001	0.001	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.062	0.021	15.811	0.028	0.028	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.892	-0.956	16.508	0.197	0.197	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.737	-0.854	17.912	0.268	0.268	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.008	-0.004	9.106	0.009	0.009	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.024	0.014	13.525	0.017	0.017	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.054	-0.019	14.971	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.004	-0.013	13.690	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.825	0.910	9.111	-0.259	-0.259	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.042	0.008	12.346	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.028	-0.008	15.396	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.021	-0.006	10.066	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.019	0.005	13.668	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.003	-0.010	14.527	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.007	-0.010	17.215	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.079	-0.071	13.300	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.088	0.032	16.293	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	458	VAL	0	-0.003	0.008	17.660	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.082	-0.055	20.909	0.003	0.003	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.059	-0.020	17.806	0.005	0.005	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.031	0.038	20.827	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.019	0.010	22.908	0.009	0.009	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.003	-0.008	26.040	0.005	0.005	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.027	-0.001	29.458	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.001	-0.010	32.172	0.002	0.002	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.054	0.004	33.496	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.806	0.892	30.178	0.074	0.074	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.032	0.029	28.190	0.001	0.001	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.072	-0.016	28.914	0.000	0.000	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.874	-0.920	31.279	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.850	-0.912	26.117	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.933	0.956	25.725	0.049	0.049	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.896	-0.949	26.958	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.073	-0.021	26.167	0.016	0.016	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.057	0.026	22.084	0.008	0.008	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.010	-0.010	24.088	0.014	0.014	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.944	0.984	25.998	0.021	0.021	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.019	-0.005	22.419	0.011	0.011	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.018	0.000	19.528	0.014	0.014	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.885	-0.937	23.025	0.043	0.043	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.845	0.926	25.582	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.011	0.005	19.233	0.008	0.008	0.000	0.000	0.000	0.000
175	A	483	THR	0	0.002	0.012	22.734	0.025	0.025	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.915	-0.960	24.150	0.059	0.059	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.083	-0.054	23.056	0.001	0.001	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.025	0.008	19.292	0.008	0.008	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.009	0.013	23.287	0.009	0.009	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.039	-0.005	26.731	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	489	LEU	0	0.005	-0.005	21.745	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.027	-0.003	22.279	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.015	-0.007	26.598	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.837	0.907	28.783	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.041	0.000	26.830	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.014	-0.007	28.975	0.004	0.004	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.039	-0.003	26.522	0.000	0.000	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.023	0.011	30.761	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.083	0.017	31.666	0.005	0.005	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.003	0.005	31.492	0.004	0.004	0.000	0.000	0.000	0.000
191	A	499	GLN	0	-0.002	-0.006	29.197	0.004	0.004	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.001	-0.005	27.516	0.011	0.011	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.066	0.027	26.457	0.015	0.015	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.048	-0.023	26.445	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.776	0.865	20.400	-0.263	-0.263	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.049	0.023	21.961	0.025	0.025	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.018	0.009	21.601	0.011	0.011	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.057	-0.046	20.787	0.027	0.027	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.006	0.000	17.182	0.033	0.033	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.041	0.014	16.689	0.035	0.035	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.028	-0.007	17.706	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.023	-0.008	12.740	0.002	0.002	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.032	0.008	12.799	0.051	0.051	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.034	0.010	13.775	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.013	-0.007	12.839	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	514	ILE	0	-0.006	-0.003	8.356	0.001	0.001	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.937	0.999	9.394	0.014	0.014	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.071	-0.032	10.678	-0.215	-0.215	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.016	-0.010	6.586	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.075	0.040	6.128	-0.508	-0.508	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.013	0.009	6.514	-0.436	-0.436	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.883	0.944	7.222	0.579	0.579	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.026	-0.001	3.224	-1.140	-0.797	0.042	-0.106	-0.278	0.000
214	A	522	MET	0	0.041	0.026	2.803	-4.592	-2.698	0.387	-0.963	-1.318	-0.012
215	A	523	GLU	-1	-0.924	-0.961	5.463	-0.924	-0.924	0.000	0.000	0.000	0.000
216	A	524	HIS	0	-0.028	-0.003	1.749	-20.345	-28.357	20.690	-7.186	-5.492	-0.057
217	A	525	LEU	0	0.028	0.023	2.386	-4.780	-0.184	3.396	-1.973	-6.020	0.010
218	A	526	TYR	0	0.037	0.008	3.581	1.042	1.115	0.065	0.300	-0.439	0.001
219	A	527	SER	0	-0.040	-0.019	5.239	0.623	0.623	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.020	-0.029	2.737	-1.060	0.123	0.341	-0.442	-1.082	0.002
221	A	529	LYS	1	0.952	0.998	5.465	-0.103	-0.026	-0.001	-0.001	-0.075	0.000
222	A	530	CYS	0	-0.035	-0.009	7.892	-0.076	-0.076	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.781	0.899	7.623	0.011	0.011	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.076	-0.046	10.192	0.023	0.023	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.005	0.001	6.783	-0.070	-0.070	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.038	-0.019	4.359	0.123	0.329	-0.001	-0.015	-0.190	0.000
227	A	535	PRO	0	-0.028	-0.006	6.592	-0.243	-0.243	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.008	-0.002	9.282	0.056	0.056	0.000	0.000	0.000	0.000
229	A	537	TYR	0	0.003	0.033	6.994	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.860	-0.942	8.939	-0.250	-0.250	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.000	0.018	8.774	0.038	0.038	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.014	-0.017	2.581	-0.729	-0.035	0.421	-0.178	-0.937	-0.001
233	A	541	LEU	0	-0.073	-0.061	6.354	0.139	0.139	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.990	-0.981	8.642	-0.290	-0.290	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.055	-0.030	7.078	0.028	0.028	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.976	-0.976	6.295	-0.295	-0.295	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:DES)