FMO DATABASE

FMODB ID: PJM29

Calculation Name: 3ERD-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ERD

Chain ID: B

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	-3146728.504314
FMO2-HF: Nuclear repulsion	3048591.516964
FMO2-HF: Total energy	-98136.987351
FMO2-MP2: Total energy	-98413.82318

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.
-118.108	-106.323	94.972	-43.214	-63.541	0.129

Interactive mode: IFIE and PIEDA for fragment #237(B:800:DES)

Summations of interaction energy for fragment #237(B:800: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.
-118.108	-106.323	94.972	-43.214	-63.541	-0.129

Interaction energy analysis for fragmet #237(B:800:DES)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.130 / q_NPA : -0.163

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	B	309	SER	1	0.851	0.909	30.370	0.009	0.009	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.134	0.070	25.580	0.002	0.002	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.018	-0.002	29.576	0.005	0.005	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.054	0.022	26.966	-0.001	-0.001	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.809	-0.908	25.874	0.071	0.071	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.007	0.006	25.946	-0.001	-0.001	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.028	-0.004	22.435	-0.011	-0.011	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.046	0.011	21.338	-0.002	-0.002	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.012	-0.007	20.983	0.006	0.006	0.000	0.000	0.000	0.000
10	B	318	ALA	0	0.004	0.011	21.399	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.029	-0.024	17.343	-0.018	-0.018	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.018	-0.013	16.660	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.917	-0.952	17.043	-0.031	-0.031	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.074	-0.023	16.096	-0.044	-0.044	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.790	-0.881	11.822	0.162	0.162	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.056	-0.010	8.653	-0.058	-0.058	0.000	0.000	0.000	0.000
17	B	325	PRO	0	0.010	0.001	10.410	0.119	0.119	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.001	0.002	7.815	-0.199	-0.199	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.029	-0.006	6.521	0.204	0.204	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.014	-0.004	7.993	0.220	0.220	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.039	0.027	7.562	-0.405	-0.405	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.832	-0.926	8.837	-0.771	-0.771	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.057	-0.020	11.859	0.112	0.112	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.763	-0.912	14.743	0.103	0.103	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.066	-0.019	15.754	0.050	0.050	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.018	-0.004	16.870	0.036	0.036	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.825	0.945	14.129	-0.231	-0.231	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.011	-0.025	15.391	-0.030	-0.030	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.028	0.012	10.856	-0.017	-0.017	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.004	0.000	12.046	0.025	0.025	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.684	-0.845	7.719	0.499	0.499	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.050	0.015	7.290	0.215	0.215	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.036	-0.005	8.251	-0.032	-0.032	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.009	0.015	6.097	-0.199	-0.199	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.031	0.020	2.585	-2.858	-1.560	3.276	-1.188	-3.386	0.011
36	B	344	GLY	0	0.019	0.023	4.563	-0.620	-0.452	-0.001	-0.010	-0.156	0.000
37	B	345	LEU	0	-0.036	-0.021	7.309	-0.362	-0.362	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.021	-0.012	2.547	-3.911	-0.848	1.084	-0.706	-3.441	0.002
39	B	347	THR	0	0.001	-0.015	2.721	-7.810	-3.633	1.021	-1.893	-3.306	-0.018
40	B	348	ASN	0	0.003	0.012	3.724	-0.604	-0.452	0.002	0.067	-0.221	0.000
41	B	349	LEU	0	-0.026	-0.012	2.879	-0.501	0.682	0.169	-0.265	-1.087	0.001
42	B	350	ALA	0	0.025	0.011	2.379	-2.490	-1.595	3.662	-1.354	-3.202	0.000
43	B	351	ASP	-1	-0.828	-0.922	3.648	-0.480	-0.202	0.029	-0.036	-0.271	0.000
44	B	352	ARG	1	0.819	0.883	6.453	1.880	1.880	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.831	-0.898	1.481	-37.087	-50.923	34.409	-15.358	-5.214	-0.116
46	B	354	LEU	0	0.017	0.015	5.073	0.919	0.919	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.009	0.016	8.046	0.417	0.417	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.043	-0.033	8.617	0.368	0.368	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.037	0.003	6.828	0.270	0.270	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.067	0.038	9.698	0.219	0.219	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.051	-0.039	13.059	0.134	0.134	0.000	0.000	0.000	0.000
52	B	360	TRP	0	-0.006	-0.015	11.680	0.076	0.076	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.047	0.025	13.460	0.071	0.071	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.908	0.956	15.113	0.340	0.340	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.804	0.901	13.932	0.292	0.292	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.013	0.033	15.786	0.033	0.033	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.046	-0.048	18.724	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.039	0.027	22.508	0.012	0.012	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.024	0.010	17.388	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.009	-0.021	21.363	-0.012	-0.012	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.922	-0.951	23.233	-0.072	-0.072	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.054	-0.007	21.674	0.005	0.005	0.000	0.000	0.000	0.000
63	B	371	THR	0	0.042	0.019	25.083	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.043	0.008	20.487	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.002	-0.003	20.756	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.834	-0.929	20.526	-0.130	-0.130	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.067	-0.043	19.029	-0.026	-0.026	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.018	0.006	16.055	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.022	0.024	15.576	-0.030	-0.030	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.051	-0.022	15.863	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.016	-0.014	12.501	0.014	0.014	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.895	-0.953	11.397	-0.333	-0.333	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.108	-0.043	11.164	-0.026	-0.026	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.002	-0.010	11.204	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.048	0.014	2.897	-0.837	0.088	0.093	-0.140	-0.878	0.000
76	B	384	LEU	0	0.038	0.023	2.672	-1.419	0.134	0.811	-0.384	-1.980	0.000
77	B	385	GLU	-1	-0.849	-0.919	5.322	0.687	0.687	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.029	-0.019	6.810	0.327	0.327	0.000	0.000	0.000	0.000
79	B	387	LEU	0	0.000	0.017	2.640	-2.904	0.128	1.674	-1.210	-3.495	0.007
80	B	388	MET	0	-0.023	-0.008	2.819	-1.499	1.422	0.778	-1.033	-2.665	-0.010
81	B	389	ILE	0	-0.014	0.003	3.671	0.340	0.423	0.002	0.053	-0.137	0.000
82	B	390	GLY	0	0.030	0.015	5.517	-0.203	-0.203	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.009	0.004	2.596	-3.364	-0.857	1.017	-0.983	-2.542	0.011
84	B	392	VAL	0	-0.015	-0.009	4.543	-1.023	-0.923	0.000	-0.016	-0.084	0.000
85	B	393	TRP	0	-0.019	-0.007	7.419	-0.296	-0.296	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.850	0.930	2.393	-6.627	-4.744	0.853	-1.089	-1.647	0.013
87	B	395	SER	0	-0.027	-0.021	7.616	-0.118	-0.118	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.042	0.000	10.288	-0.168	-0.168	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.916	-0.952	13.294	0.367	0.367	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.051	-0.019	12.911	-0.090	-0.090	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.016	-0.009	13.930	0.121	0.121	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.051	-0.021	13.686	-0.060	-0.060	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.891	0.945	11.278	-0.743	-0.743	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.030	0.015	5.012	-0.037	-0.037	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.014	-0.014	8.196	-0.089	-0.089	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.043	0.020	1.982	-4.109	-1.870	4.923	-1.724	-5.438	0.012
97	B	405	ALA	0	0.063	0.032	4.969	-1.229	-1.152	-0.001	-0.005	-0.071	0.000
98	B	406	PRO	0	0.010	0.011	7.683	0.280	0.280	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.052	-0.023	10.741	0.037	0.037	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.029	-0.023	6.371	-0.053	-0.053	0.000	0.000	0.000	0.000
101	B	409	LEU	0	-0.008	0.016	8.872	0.372	0.372	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.012	-0.004	5.991	-0.190	-0.190	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.801	-0.896	9.688	0.925	0.925	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.867	0.865	9.271	-0.461	-0.461	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.087	-0.049	10.342	-0.084	-0.084	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.037	0.008	10.260	-0.015	-0.015	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.055	0.023	7.355	0.100	0.100	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.897	0.937	8.090	-0.531	-0.531	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.080	-0.028	10.198	-0.133	-0.133	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.001	0.017	4.520	-0.147	0.018	-0.001	-0.014	-0.152	0.000
111	B	419	GLU	-1	-0.833	-0.907	7.291	-0.329	-0.329	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.044	0.024	6.060	-0.492	-0.492	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.005	0.009	2.724	-4.046	-1.867	2.982	-1.071	-4.090	0.009
114	B	422	VAL	0	-0.040	-0.021	5.829	0.569	0.569	0.000	0.000	0.000	0.000
115	B	423	GLU	-1	-0.852	-0.938	8.338	0.026	0.026	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.003	0.000	3.031	-0.750	0.171	0.169	-0.200	-0.889	0.001
117	B	425	PHE	0	0.037	0.003	2.937	-0.255	0.458	0.066	-0.116	-0.662	0.000
118	B	426	ASP	-1	-0.765	-0.845	5.705	0.646	0.646	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.052	-0.002	7.521	-0.054	-0.054	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.069	0.027	2.635	-0.671	-0.111	0.436	-0.146	-0.851	0.000
121	B	429	LEU	0	-0.025	-0.011	7.240	-0.129	-0.129	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.027	-0.009	10.023	-0.138	-0.138	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.014	-0.021	9.900	-0.164	-0.164	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.011	0.015	10.130	-0.133	-0.133	0.000	0.000	0.000	0.000
125	B	433	SER	0	0.001	-0.027	11.828	-0.120	-0.120	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.920	0.979	14.813	-0.447	-0.447	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.057	0.003	10.543	-0.079	-0.079	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.905	0.968	13.993	-0.847	-0.847	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.059	-0.030	17.138	-0.056	-0.056	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.077	-0.027	18.335	-0.040	-0.040	0.000	0.000	0.000	0.000
131	B	439	ASN	0	-0.003	0.002	19.338	-0.017	-0.017	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.059	-0.025	13.690	-0.035	-0.035	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.023	0.010	17.382	0.011	0.011	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.066	0.022	15.878	0.032	0.032	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.860	-0.945	16.543	0.209	0.209	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.770	-0.865	18.129	0.264	0.264	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.007	-0.006	9.281	0.021	0.021	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.024	0.015	13.692	0.014	0.014	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.048	-0.013	15.199	-0.047	-0.047	0.000	0.000	0.000	0.000
140	B	448	LEU	0	0.003	-0.011	13.786	-0.026	-0.026	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.844	0.924	9.391	-0.282	-0.282	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.027	-0.001	12.411	-0.055	-0.055	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.024	-0.002	15.442	-0.039	-0.039	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.024	-0.007	10.204	-0.028	-0.028	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.023	0.001	13.634	-0.046	-0.046	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.010	-0.006	14.539	-0.040	-0.040	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.003	-0.001	17.205	-0.027	-0.027	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.057	-0.055	13.428	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.069	0.023	16.468	-0.026	-0.026	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.009	0.013	17.780	-0.012	-0.012	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.050	-0.031	21.166	0.000	0.000	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.043	-0.045	17.929	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.043	0.056	21.049	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.029	0.008	21.794	0.010	0.010	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.022	-0.032	24.546	0.003	0.003	0.000	0.000	0.000	0.000
156	B	464	SER	0	0.029	0.023	26.609	0.009	0.009	0.000	0.000	0.000	0.000
157	B	465	THR	0	0.002	-0.010	26.070	0.007	0.007	0.000	0.000	0.000	0.000
158	B	466	LEU	0	-0.004	-0.006	27.610	0.006	0.006	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.777	0.896	30.744	0.092	0.092	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.008	-0.003	30.495	0.005	0.005	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.036	-0.032	30.047	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.933	-0.956	30.302	-0.052	-0.052	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.724	-0.844	25.808	-0.074	-0.074	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.857	0.938	24.679	0.091	0.091	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.924	-0.948	27.074	-0.019	-0.019	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.008	-0.007	25.332	0.015	0.015	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.040	0.011	21.662	0.008	0.008	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.011	-0.007	24.123	0.013	0.013	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.939	0.991	26.041	0.026	0.026	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.045	-0.020	22.464	0.011	0.011	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.018	-0.021	19.675	0.015	0.015	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.883	-0.932	23.141	0.042	0.042	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.880	0.953	25.405	-0.021	-0.021	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.001	0.009	19.136	0.010	0.010	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.004	0.010	22.860	0.025	0.025	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.930	-0.968	24.192	0.057	0.057	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.109	-0.081	23.215	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.019	0.007	19.270	0.009	0.009	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.016	0.013	23.366	0.009	0.009	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.028	-0.011	26.792	0.000	0.000	0.000	0.000	0.000	0.000
181	B	489	LEU	0	0.016	0.005	21.758	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.035	-0.005	22.389	0.000	0.000	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.027	-0.014	26.706	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.872	0.928	28.526	-0.082	-0.082	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.031	0.000	26.760	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.018	-0.004	28.900	0.004	0.004	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.039	-0.004	26.302	0.000	0.000	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.034	0.016	30.725	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.069	0.013	31.706	0.006	0.006	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.011	0.011	31.766	0.002	0.002	0.000	0.000	0.000	0.000
191	B	499	GLN	0	-0.004	-0.010	29.154	0.002	0.002	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.001	-0.007	27.579	0.010	0.010	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.085	0.040	26.572	0.005	0.005	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.075	-0.035	26.580	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.782	0.867	20.479	-0.264	-0.264	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.042	0.021	21.969	0.023	0.023	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.017	0.008	21.771	0.010	0.010	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.053	-0.041	21.073	0.025	0.025	0.000	0.000	0.000	0.000
199	B	507	LEU	0	-0.003	-0.005	17.196	0.030	0.030	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.045	0.020	16.925	0.033	0.033	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.018	-0.003	17.851	-0.004	-0.004	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.047	-0.015	13.112	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.050	0.021	12.884	0.058	0.058	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.017	0.006	13.935	-0.048	-0.048	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.029	-0.025	12.769	-0.052	-0.052	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.009	0.001	8.414	0.006	0.006	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.923	0.983	9.446	0.038	0.038	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.063	-0.025	10.836	-0.207	-0.207	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.018	-0.015	6.628	-0.091	-0.091	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.060	0.035	6.307	-0.445	-0.445	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.029	0.011	6.517	-0.503	-0.503	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.905	0.961	7.383	0.596	0.596	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.020	0.000	3.419	-1.031	-0.723	0.022	-0.087	-0.244	0.000
214	B	522	MET	0	0.040	0.022	2.874	-4.668	-2.786	0.277	-0.937	-1.222	-0.011
215	B	523	GLU	-1	-0.948	-0.975	5.523	-0.925	-0.925	0.000	0.000	0.000	0.000
216	B	524	HIS	0	-0.036	0.012	1.639	-20.906	-35.160	30.940	-10.662	-6.023	-0.054
217	B	525	LEU	0	0.050	0.029	2.536	-5.668	-0.914	4.808	-2.482	-7.080	0.007
218	B	526	TYR	0	0.042	0.023	3.506	1.593	1.333	0.104	0.678	-0.522	0.002
219	B	527	SER	0	-0.026	-0.008	5.499	0.620	0.620	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.006	-0.019	2.676	-1.397	-0.053	0.906	-0.711	-1.540	0.006
221	B	529	LYS	1	0.918	0.978	5.253	-0.003	0.088	-0.001	-0.002	-0.088	0.000
222	B	530	CYS	0	-0.104	-0.057	7.557	-0.110	-0.110	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.741	0.856	8.179	-0.181	-0.181	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.020	-0.005	9.284	0.060	0.060	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.030	-0.011	6.850	-0.091	-0.091	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.041	-0.040	6.349	-0.085	-0.085	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.020	0.015	8.582	0.128	0.128	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.003	-0.005	5.393	0.017	0.017	0.000	0.000	0.000	0.000
229	B	537	TYR	0	0.013	0.025	7.346	-0.056	-0.056	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.868	-0.943	8.918	-0.276	-0.276	0.000	0.000	0.000	0.000
231	B	539	LEU	0	-0.001	0.019	8.738	0.025	0.025	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.008	-0.020	2.561	-0.761	-0.077	0.463	-0.190	-0.957	-0.002
233	B	541	LEU	0	-0.061	-0.050	6.378	0.105	0.105	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.973	-0.977	8.840	-0.387	-0.387	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.078	-0.033	6.889	0.028	0.028	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.981	-0.977	6.504	-0.420	-0.420	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(B:800:DES)