FMO DATABASE

FMODB ID: XV2K1

Calculation Name: 3Q95-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estriol

ligand 3-letter code: ESL

PDB ID: 3Q95

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	-3128674.524615
FMO2-HF: Nuclear repulsion	3030460.745762
FMO2-HF: Total energy	-98213.778853
FMO2-MP2: Total energy	-98490.590171

3D Structure

Snapshot

Ligand structure

ESL

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.
-134.108	-109.437	80.495	-40.259	-64.906	0.131

Interactive mode: IFIE and PIEDA for fragment #237(B:700:ESL)

Summations of interaction energy for fragment #237(B:700:ESL)

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.
-134.108	-109.437	80.495	-40.259	-64.906	-0.131

Interaction energy analysis for fragmet #237(B:700:ESL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.131 / q_NPA : -0.137

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	0.855	0.908	30.681	-0.063	-0.063	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.088	0.056	25.578	-0.001	-0.001	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.047	0.021	29.424	0.009	0.009	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.053	0.028	26.983	0.002	0.002	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.785	-0.908	25.838	0.172	0.172	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.008	-0.001	25.859	0.002	0.002	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.008	0.001	22.414	-0.013	-0.013	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.023	0.008	21.228	0.006	0.006	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.014	-0.023	20.831	0.011	0.011	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.008	0.000	21.348	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.037	-0.023	17.152	-0.021	-0.021	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.013	-0.007	16.446	0.015	0.015	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.928	-0.965	16.604	0.061	0.061	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.094	-0.033	15.834	-0.053	-0.053	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.835	-0.906	11.119	0.440	0.440	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.035	-0.003	8.192	-0.087	-0.087	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.018	-0.006	9.906	0.154	0.154	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.006	0.000	7.515	-0.197	-0.197	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.036	-0.008	6.145	0.150	0.150	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.008	-0.004	7.505	0.262	0.262	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.052	0.017	7.586	-0.634	-0.634	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.879	-0.943	8.804	-0.429	-0.429	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.049	-0.034	12.067	0.112	0.112	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.835	-0.931	14.980	-0.174	-0.174	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.070	-0.022	15.307	0.034	0.034	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.066	-0.009	16.156	0.068	0.068	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.944	0.987	15.449	-0.234	-0.234	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.064	-0.048	16.245	0.002	0.002	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.058	0.017	11.296	0.007	0.007	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.011	0.008	13.384	0.013	0.013	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.778	-0.895	8.819	-0.935	-0.935	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.037	0.006	8.902	-0.083	-0.083	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.058	-0.019	9.843	-0.019	-0.019	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.014	0.014	6.137	0.011	0.011	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.044	0.032	2.641	-4.314	-1.836	0.761	-1.063	-2.176	0.014
36	B	344	GLY	0	0.029	0.034	5.307	-0.216	-0.216	0.000	0.000	0.000	0.000
37	B	345	LEU	0	-0.037	-0.021	7.256	-0.313	-0.313	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.022	-0.018	2.181	-3.461	-1.165	2.484	-0.803	-3.977	0.001
39	B	347	THR	0	0.001	-0.024	2.577	-7.990	-4.333	1.345	-1.806	-3.196	-0.026
40	B	348	ASN	0	0.022	0.035	4.142	-0.400	-0.257	0.001	-0.014	-0.129	0.000
41	B	349	LEU	0	-0.044	-0.017	2.434	-0.685	0.927	1.009	-0.593	-2.028	0.003
42	B	350	ALA	0	0.042	0.018	2.629	-3.153	-0.975	1.024	-0.838	-2.363	0.002
43	B	351	ASP	-1	-0.902	-0.957	3.736	-0.863	-0.643	0.037	-0.014	-0.243	0.001
44	B	352	ARG	1	0.848	0.905	6.706	2.607	2.607	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.823	-0.886	1.494	-38.499	-52.766	36.709	-16.411	-6.031	-0.125
46	B	354	LEU	0	0.026	0.022	5.654	1.072	1.072	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.003	0.005	8.082	0.436	0.436	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.027	-0.021	8.370	0.432	0.432	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.028	0.003	6.945	0.304	0.304	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.045	0.028	9.594	0.238	0.238	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.039	-0.030	13.054	0.146	0.146	0.000	0.000	0.000	0.000
52	B	360	TRP	0	-0.010	-0.002	11.520	0.096	0.096	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.063	0.026	13.424	0.079	0.079	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.885	0.941	15.046	0.243	0.243	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.910	0.956	16.860	0.169	0.169	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.010	0.032	15.860	0.038	0.038	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.034	-0.030	18.709	-0.021	-0.021	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.019	0.018	22.465	0.020	0.020	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.053	0.020	17.521	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.043	-0.036	21.341	-0.024	-0.024	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.930	-0.960	23.387	-0.019	-0.019	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.054	-0.001	21.720	0.004	0.004	0.000	0.000	0.000	0.000
63	B	371	THR	0	0.018	0.004	25.133	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.038	0.006	21.725	0.002	0.002	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.025	0.001	21.919	-0.016	-0.016	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.801	-0.883	21.263	-0.051	-0.051	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.061	-0.037	19.349	-0.016	-0.016	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.013	0.006	17.126	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.020	0.016	16.386	-0.032	-0.032	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.043	-0.028	16.327	0.016	0.016	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.029	-0.019	12.483	0.042	0.042	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.898	-0.962	11.979	-0.262	-0.262	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.074	-0.029	11.453	0.005	0.005	0.000	0.000	0.000	0.000
74	B	382	ALA	0	-0.001	0.000	10.758	0.078	0.078	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.032	0.009	4.043	-0.312	0.133	0.001	-0.029	-0.418	0.000
76	B	384	LEU	0	0.024	0.019	2.248	-2.170	-0.294	2.016	-0.545	-3.347	-0.003
77	B	385	GLU	-1	-0.838	-0.936	4.246	0.857	1.068	0.000	-0.031	-0.180	0.000
78	B	386	ILE	0	-0.025	-0.014	6.653	0.407	0.407	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.008	0.004	2.406	-3.201	-0.223	3.180	-1.530	-4.629	0.010
80	B	388	MET	0	-0.050	-0.016	2.528	-2.646	0.933	2.924	-1.500	-5.003	-0.014
81	B	389	ILE	0	-0.026	-0.002	3.744	0.221	0.334	0.009	0.077	-0.200	0.000
82	B	390	GLY	0	0.023	0.007	5.512	-0.228	-0.228	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.012	0.001	2.428	-3.113	-0.768	1.485	-0.896	-2.934	0.005
84	B	392	VAL	0	0.003	0.002	4.415	-1.154	-1.023	0.000	-0.026	-0.105	0.000
85	B	393	TRP	0	-0.010	-0.009	7.476	-0.381	-0.381	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.882	0.952	2.135	-13.644	-11.707	2.413	-1.859	-2.490	0.028
87	B	395	SER	0	-0.027	-0.019	7.571	-0.223	-0.223	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.006	0.026	10.171	-0.219	-0.219	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.967	-0.980	13.145	0.903	0.903	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.045	-0.018	12.700	-0.173	-0.173	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.013	-0.003	13.667	0.144	0.144	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.044	-0.022	14.205	-0.083	-0.083	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.881	0.937	11.645	-0.923	-0.923	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.052	0.029	5.090	0.029	0.029	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.030	-0.017	8.582	-0.226	-0.226	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.021	-0.005	2.424	-4.920	-0.946	2.645	-1.338	-5.281	0.016
97	B	405	ALA	0	0.037	0.026	4.777	-0.956	-0.834	-0.001	-0.008	-0.114	0.000
98	B	406	PRO	0	-0.001	-0.004	7.495	0.246	0.246	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.039	-0.020	10.411	0.021	0.021	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.013	-0.002	6.465	-0.131	-0.131	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.012	0.020	8.849	0.460	0.460	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.036	-0.008	6.833	-0.290	-0.290	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.850	-0.945	10.276	1.058	1.058	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.885	0.916	11.161	-0.922	-0.922	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.078	-0.047	11.695	0.089	0.089	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.052	0.024	10.964	-0.036	-0.036	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.061	0.039	8.100	-0.057	-0.057	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.878	0.915	8.196	-0.785	-0.785	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.068	-0.017	10.000	-0.108	-0.108	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.017	0.003	5.115	-0.150	-0.150	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.913	-0.950	7.298	-0.373	-0.373	0.000	0.000	0.000	0.000
112	B	420	GLY	0	-0.012	-0.011	6.375	-1.001	-1.001	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.015	0.014	2.898	-3.088	-0.631	0.376	-0.941	-1.892	0.008
114	B	422	VAL	0	-0.043	-0.028	4.832	1.487	1.551	-0.001	-0.001	-0.062	0.000
115	B	423	GLU	-1	-0.854	-0.932	7.500	0.586	0.586	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.006	-0.006	2.485	-3.380	-1.041	1.119	-1.083	-2.374	0.013
117	B	425	PHE	0	0.044	0.004	5.027	-0.227	-0.227	0.000	0.000	0.000	0.000
118	B	426	ASP	-1	-0.794	-0.884	6.841	1.069	1.069	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.042	-0.006	6.877	-0.392	-0.392	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.059	0.040	3.046	-1.152	-0.326	0.086	-0.145	-0.766	0.000
121	B	429	LEU	0	0.001	0.001	7.493	-0.324	-0.324	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.047	-0.011	10.355	-0.234	-0.234	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.012	-0.026	9.107	-0.250	-0.250	0.000	0.000	0.000	0.000
124	B	432	SER	0	-0.010	0.003	9.502	-0.216	-0.216	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.014	-0.019	11.193	-0.225	-0.225	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.953	0.985	14.210	-0.792	-0.792	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.076	0.010	10.683	-0.129	-0.129	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.979	0.996	15.055	-0.904	-0.904	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.114	-0.060	16.861	-0.116	-0.116	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.061	-0.012	18.294	-0.052	-0.052	0.000	0.000	0.000	0.000
131	B	439	ASN	0	-0.011	0.001	19.592	-0.036	-0.036	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.026	-0.008	13.664	-0.050	-0.050	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.001	0.003	17.366	0.003	0.003	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.084	0.032	15.758	0.041	0.041	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.884	-0.953	16.375	0.384	0.384	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.772	-0.872	17.964	0.478	0.478	0.000	0.000	0.000	0.000
137	B	445	PHE	0	0.006	0.000	9.120	0.026	0.026	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.039	0.022	13.581	0.031	0.031	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.044	-0.015	14.993	-0.063	-0.063	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.008	-0.007	13.822	-0.029	-0.029	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.843	0.917	9.060	-0.610	-0.610	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.017	-0.007	12.340	-0.078	-0.078	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.025	-0.009	15.343	-0.049	-0.049	0.000	0.000	0.000	0.000
144	B	452	ILE	0	0.002	-0.001	10.099	-0.038	-0.038	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.017	0.009	13.602	-0.057	-0.057	0.000	0.000	0.000	0.000
146	B	454	LEU	0	-0.016	-0.020	14.444	-0.057	-0.057	0.000	0.000	0.000	0.000
147	B	455	ASN	0	-0.001	-0.008	16.764	-0.057	-0.057	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.055	-0.033	12.488	-0.012	-0.012	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.060	0.016	15.447	-0.017	-0.017	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.006	0.017	17.477	-0.031	-0.031	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.055	-0.037	20.369	-0.008	-0.008	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.022	-0.016	18.095	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.028	0.045	21.282	-0.020	-0.020	0.000	0.000	0.000	0.000
154	B	462	LEU	0	-0.008	0.005	23.280	0.009	0.009	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.037	0.021	25.995	-0.013	-0.013	0.000	0.000	0.000	0.000
156	B	464	SER	0	0.052	0.009	27.899	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.031	-0.020	28.976	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	466	LEU	0	-0.024	-0.028	31.362	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.888	0.967	26.095	0.077	0.077	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.003	0.003	28.223	0.005	0.005	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.019	-0.003	25.460	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.929	-0.970	27.170	-0.036	-0.036	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.881	-0.946	27.678	0.047	0.047	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.875	0.914	24.749	0.008	0.008	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.819	-0.898	26.928	0.069	0.069	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.085	-0.049	25.469	0.016	0.016	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.050	0.029	21.790	0.009	0.009	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.031	0.007	24.119	0.031	0.031	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.888	0.942	25.893	-0.037	-0.037	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.059	-0.018	22.366	0.011	0.011	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.027	0.000	19.383	0.021	0.021	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.884	-0.921	23.097	0.174	0.174	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.903	0.951	25.839	-0.133	-0.133	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.042	-0.015	19.192	0.009	0.009	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.002	-0.003	22.742	0.037	0.037	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.905	-0.958	24.127	0.174	0.174	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.116	-0.062	22.894	-0.008	-0.008	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.030	0.007	19.155	0.008	0.008	0.000	0.000	0.000	0.000
179	B	487	ILE	0	-0.005	0.007	23.123	0.009	0.009	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.043	-0.023	26.580	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.006	0.001	21.451	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.019	-0.001	22.476	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.016	-0.003	26.453	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.859	0.932	27.792	-0.195	-0.195	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.034	-0.015	26.192	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	494	GLY	0	0.004	0.011	28.343	0.003	0.003	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.040	-0.004	26.256	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.040	0.033	30.622	-0.011	-0.011	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.088	0.025	31.652	0.013	0.013	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.012	0.007	31.511	0.012	0.012	0.000	0.000	0.000	0.000
191	B	499	GLN	0	-0.002	-0.013	29.197	0.013	0.013	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.016	-0.020	27.605	0.020	0.020	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.069	0.038	26.704	0.009	0.009	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.080	-0.047	26.504	0.003	0.003	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.769	0.856	20.540	-0.463	-0.463	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.029	0.013	22.094	0.042	0.042	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.021	0.010	21.677	0.028	0.028	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.046	-0.030	20.504	0.052	0.052	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.005	-0.003	17.145	0.061	0.061	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.043	0.016	16.737	0.060	0.060	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.033	-0.015	17.697	0.013	0.013	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.040	-0.018	12.685	0.027	0.027	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.039	0.018	12.824	0.125	0.125	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.034	0.004	13.113	0.007	0.007	0.000	0.000	0.000	0.000
205	B	513	HIS	0	0.017	-0.001	12.453	0.008	0.008	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.011	0.004	7.744	0.143	0.143	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.941	0.996	8.752	-0.241	-0.241	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.067	-0.027	9.870	-0.187	-0.187	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.009	-0.025	6.147	0.049	0.049	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.063	0.037	5.313	0.235	0.235	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.020	0.010	6.019	-0.423	-0.423	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.902	0.960	6.752	-0.609	-0.609	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.043	0.012	2.605	-1.195	-0.281	0.687	-0.662	-0.939	0.003
214	B	522	MET	0	0.032	0.031	2.729	-4.789	-2.968	0.546	-0.668	-1.700	-0.016
215	B	523	GLU	-1	-0.926	-0.966	5.237	-0.893	-0.824	-0.001	-0.002	-0.067	0.000
216	B	524	HIS	0	-0.055	-0.008	1.956	-26.154	-29.365	16.608	-6.102	-7.294	-0.061
217	B	525	LEU	0	0.030	0.010	2.139	-4.173	-1.325	2.970	-1.430	-4.388	0.009
218	B	526	TYR	0	0.061	0.025	3.451	-0.006	0.291	0.063	0.021	-0.381	0.001
219	B	527	SER	0	-0.042	-0.014	6.050	0.454	0.454	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.014	-0.020	3.989	0.512	0.731	0.000	-0.019	-0.199	0.000
221	B	529	LYS	1	0.971	1.001	6.502	0.938	0.938	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.095	-0.045	8.831	0.143	0.143	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.905	0.958	9.609	1.224	1.224	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.035	-0.013	11.329	0.036	0.036	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.009	0.005	8.151	0.075	0.075	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.014	-0.019	6.113	0.071	0.071	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.031	-0.010	9.547	0.018	0.018	0.000	0.000	0.000	0.000
228	B	536	LEU	0	-0.016	-0.005	5.678	-0.069	-0.069	0.000	0.000	0.000	0.000
229	B	537	TYR	0	0.041	0.011	8.997	0.032	0.032	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.878	-0.950	10.772	-0.587	-0.587	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.015	0.027	10.595	0.049	0.049	0.000	0.000	0.000	0.000
232	B	540	LEU	0	0.009	-0.014	4.878	0.017	0.017	0.000	0.000	0.000	0.000
233	B	541	LEU	0	-0.101	-0.054	8.418	0.106	0.106	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.968	-0.967	10.303	-0.428	-0.428	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.086	-0.037	8.549	0.051	0.051	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.964	-0.975	5.928	-0.426	-0.426	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(B:700:ESL)