FMO DATABASE

FMODB ID: X63GZ

Calculation Name: 2OUZ-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (5r,6s)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

ligand 3-letter code: C3D

PDB ID: 2OUZ

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	C3D=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3150917.838743
FMO2-HF: Nuclear repulsion	3052341.515966
FMO2-HF: Total energy	-98576.322777
FMO2-MP2: Total energy	-98854.366443

3D Structure

Snapshot

Ligand structure

C3D

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.
-346.799	-312.974	105.435	-51.820	-87.434	0.247

Interactive mode: IFIE and PIEDA for fragment #237(A:999:C3D)

Summations of interaction energy for fragment #237(A:999:C3D)

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.
-346.799	-312.974	105.435	-51.82	-87.434	-0.247

Interaction energy analysis for fragmet #237(A:999:C3D)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.751 / q_NPA : 0.802

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	0.819	0.888	30.532	9.480	9.480	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.109	0.062	25.460	0.268	0.268	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.020	0.005	29.489	0.030	0.030	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.070	0.025	27.174	-0.277	-0.277	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.864	-0.936	25.979	-9.255	-9.255	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.012	0.009	26.056	-0.258	-0.258	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.001	0.009	22.457	-0.446	-0.446	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.034	0.009	21.370	-0.467	-0.467	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.013	0.000	21.040	-0.287	-0.287	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.009	0.008	21.601	-0.255	-0.255	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.031	-0.026	17.394	-0.579	-0.579	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.030	-0.017	16.663	-0.598	-0.598	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.929	-0.964	17.123	-12.039	-12.039	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.097	-0.047	16.132	-0.324	-0.324	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.817	-0.889	11.897	-17.935	-17.935	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.038	-0.006	8.656	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	325	PRO	0	0.006	0.004	9.975	0.870	0.870	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.001	-0.005	7.424	-1.566	-1.566	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.036	-0.006	6.205	1.036	1.036	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.024	0.002	7.527	0.532	0.532	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.025	0.009	7.270	-2.481	-2.481	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.892	-0.952	8.226	-22.911	-22.911	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.113	-0.086	10.881	-0.386	-0.386	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.840	-0.923	13.670	-13.597	-13.597	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.016	-0.018	16.458	0.105	0.105	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.086	-0.027	17.733	0.609	0.609	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.846	0.884	18.326	13.746	13.746	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.033	-0.009	18.791	-0.210	-0.210	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.061	0.021	11.469	-0.456	-0.456	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.033	-0.034	15.344	-0.529	-0.529	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.820	-0.871	16.276	-14.460	-14.460	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.006	0.025	11.873	-0.721	-0.721	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.024	0.017	9.385	-0.115	-0.115	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.052	0.015	5.975	-1.719	-1.719	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.042	0.027	2.476	-6.222	-3.201	1.923	-0.985	-3.958	0.008
36	A	344	GLY	0	0.014	0.012	4.514	-6.263	-6.029	-0.001	-0.018	-0.215	0.000
37	A	345	LEU	0	0.003	-0.005	6.710	-2.694	-2.694	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.015	-0.008	2.238	-5.194	-2.321	2.748	-1.076	-4.545	0.001
39	A	347	THR	0	0.011	-0.021	2.199	-14.847	-9.184	4.126	-3.506	-6.282	-0.029
40	A	348	ASN	0	0.017	0.028	3.307	-5.040	-5.123	0.038	0.599	-0.553	-0.002
41	A	349	LEU	0	-0.042	-0.018	2.461	-0.854	0.680	0.514	-0.413	-1.634	0.001
42	A	350	ALA	0	0.030	0.010	2.479	-2.949	0.161	3.249	-1.550	-4.809	0.004
43	A	351	ASP	-1	-0.833	-0.901	1.726	-127.869	-125.604	16.146	-10.199	-8.212	-0.121
44	A	352	ARG	1	0.840	0.907	3.992	35.893	36.264	0.001	-0.078	-0.293	0.000
45	A	353	GLU	-1	-0.831	-0.878	1.438	-70.763	-87.207	41.286	-19.150	-5.692	-0.130
46	A	354	LEU	0	-0.009	0.004	2.392	2.941	3.021	1.638	-0.285	-1.433	-0.001
47	A	355	VAL	0	0.047	0.017	5.802	3.625	3.625	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.035	-0.027	8.469	3.645	3.645	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.042	0.001	6.751	2.341	2.341	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.068	0.043	8.285	2.078	2.078	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.021	-0.012	11.092	2.111	2.111	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.006	-0.011	11.707	0.839	0.839	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.035	0.006	12.417	1.276	1.276	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.885	0.952	14.195	20.132	20.132	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.867	0.938	16.853	15.568	15.568	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.007	0.029	15.736	0.770	0.770	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.041	-0.039	18.758	0.188	0.188	0.000	0.000	0.000	0.000
58	A	366	GLY	0	-0.004	0.004	22.007	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.009	0.002	13.374	0.032	0.032	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.001	-0.019	18.216	-0.214	-0.214	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.917	-0.951	20.101	-11.485	-11.485	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.051	0.004	18.125	0.281	0.281	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.089	-0.058	20.319	-0.158	-0.158	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.044	0.023	14.982	-0.323	-0.323	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.007	0.003	15.653	-1.315	-1.315	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.812	-0.929	15.406	-15.310	-15.310	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.043	-0.020	14.509	-1.388	-1.388	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.037	0.021	10.229	-1.425	-1.425	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.043	-0.012	10.641	-2.427	-2.427	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.044	-0.016	12.044	-0.820	-0.820	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.037	0.010	8.270	-0.895	-0.895	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.934	-0.971	7.229	-30.022	-30.022	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.137	-0.060	8.108	-1.133	-1.133	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.054	0.023	10.002	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.015	-0.002	2.065	-9.661	-7.128	4.990	-1.624	-5.899	-0.014
76	A	384	LEU	0	-0.018	-0.002	2.196	-2.713	-0.904	2.006	-0.549	-3.266	-0.002
77	A	385	GLU	-1	-0.812	-0.900	4.776	-18.677	-18.490	-0.001	-0.005	-0.182	0.000
78	A	386	ILE	0	-0.013	-0.003	6.658	1.662	1.662	0.000	0.000	0.000	0.000
79	A	387	LEU	0	0.013	0.009	2.626	-2.642	1.237	1.863	-1.341	-4.400	0.006
80	A	388	MET	0	-0.051	-0.016	2.363	-0.112	3.176	2.425	-1.477	-4.235	-0.013
81	A	389	ILE	0	0.007	0.003	3.561	2.221	2.354	0.011	0.083	-0.228	0.000
82	A	390	GLY	0	0.011	0.010	5.726	1.326	1.326	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.013	0.009	2.366	-1.482	0.186	2.869	-0.951	-3.585	0.007
84	A	392	VAL	0	-0.006	0.012	4.471	0.670	0.798	0.000	-0.025	-0.103	0.000
85	A	393	TRP	0	0.007	0.004	7.495	0.961	0.961	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.842	0.913	2.049	13.574	14.180	3.723	-1.786	-2.543	0.025
87	A	395	SER	0	-0.021	-0.017	7.457	0.260	0.260	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.023	0.014	10.109	0.423	0.423	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.966	-0.978	13.179	-11.173	-11.173	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.026	-0.005	12.488	0.373	0.373	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.007	-0.008	13.356	-0.321	-0.321	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.044	-0.017	13.961	0.136	0.136	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.908	0.947	11.410	12.880	12.880	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.006	0.006	5.076	0.089	0.089	0.000	0.000	0.000	0.000
95	A	403	LEU	0	0.005	0.001	8.236	-0.383	-0.383	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.049	0.011	2.444	-5.083	-0.967	1.363	-1.136	-4.343	0.012
97	A	405	ALA	0	0.052	0.029	4.683	-2.140	-1.995	-0.001	-0.012	-0.132	0.000
98	A	406	PRO	0	0.008	0.007	7.392	1.016	1.016	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.012	0.005	10.166	0.222	0.222	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.016	0.004	6.395	-0.344	-0.344	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.029	0.037	8.754	-0.348	-0.348	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.038	-0.020	6.805	0.350	0.350	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.836	-0.927	10.402	-13.007	-13.007	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.994	0.974	10.125	12.446	12.446	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.102	-0.059	10.781	-0.323	-0.323	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.030	0.018	10.301	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.015	0.016	6.956	-1.001	-1.001	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.911	0.956	7.032	12.103	12.103	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.094	-0.025	8.539	0.354	0.354	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.038	0.043	8.037	-0.898	-0.898	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.912	-0.966	5.072	-24.561	-24.561	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.022	-0.005	5.496	1.019	1.019	0.000	0.000	0.000	0.000
113	A	421	MET	0	0.008	0.007	2.088	0.057	-2.062	8.311	-1.467	-4.725	0.008
114	A	422	VAL	0	-0.041	0.007	4.206	0.800	0.907	0.001	-0.031	-0.077	0.000
115	A	423	GLU	-1	-0.868	-0.947	7.878	-15.541	-15.541	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.042	0.026	3.181	-1.965	0.122	0.582	-0.672	-1.997	0.008
117	A	425	PHE	0	-0.018	-0.026	5.470	0.082	0.082	0.000	0.000	0.000	0.000
118	A	426	ASP	-1	-0.858	-0.947	7.046	-13.236	-13.236	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.052	-0.006	7.944	0.378	0.378	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.064	0.021	3.054	-0.706	0.253	0.112	-0.162	-0.909	-0.001
121	A	429	LEU	0	-0.032	-0.007	7.063	0.496	0.496	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.018	-0.005	9.836	0.590	0.590	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.010	-0.008	9.321	0.460	0.460	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.008	0.001	9.518	0.498	0.498	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.044	-0.042	11.345	0.587	0.587	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.941	0.974	14.216	11.213	11.213	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.075	0.008	10.623	0.427	0.427	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.901	0.965	13.840	11.992	11.992	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.066	-0.032	17.122	0.486	0.486	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.060	-0.010	18.429	0.212	0.212	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.000	0.006	19.545	0.004	0.004	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.030	-0.019	13.768	0.138	0.138	0.000	0.000	0.000	0.000
133	A	441	GLN	0	-0.003	0.006	17.508	0.036	0.036	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.057	0.018	15.908	-0.374	-0.374	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.854	-0.941	16.492	-11.376	-11.376	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.745	-0.855	18.086	-10.808	-10.808	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.029	-0.017	9.267	-0.443	-0.443	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.019	0.014	13.723	-0.687	-0.687	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.051	-0.014	15.229	-0.242	-0.242	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.008	-0.004	14.059	-0.267	-0.267	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.823	0.908	9.395	18.264	18.264	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.040	0.013	12.529	-1.139	-1.139	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.015	-0.004	15.722	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.024	-0.012	10.169	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.008	0.006	12.335	-0.469	-0.469	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.010	-0.007	14.395	-0.105	-0.105	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.003	-0.006	16.826	0.842	0.842	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.094	-0.089	12.642	0.791	0.791	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.037	0.000	14.903	0.012	0.012	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.034	0.041	15.584	0.370	0.370	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.073	-0.050	19.217	0.763	0.763	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.007	0.000	15.905	0.469	0.469	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.056	0.047	16.849	-0.259	-0.259	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.017	-0.019	18.566	0.693	0.693	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.018	-0.004	21.719	0.557	0.557	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.019	0.007	24.527	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.011	0.006	26.233	0.382	0.382	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.033	0.010	28.490	-0.133	-0.133	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.024	1.005	24.362	11.727	11.727	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.014	0.024	23.559	-0.149	-0.149	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.029	-0.026	25.094	-0.216	-0.216	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.913	-0.957	27.738	-9.746	-9.746	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.766	-0.872	21.448	-13.030	-13.030	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.880	0.926	22.853	11.606	11.606	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.910	-0.940	24.279	-9.840	-9.840	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.021	-0.015	23.227	0.386	0.386	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.015	-0.003	19.472	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.007	0.001	23.037	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.889	0.952	25.579	9.648	9.648	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.024	-0.005	22.424	0.246	0.246	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.021	0.004	19.537	0.005	0.005	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.895	-0.934	23.285	-10.025	-10.025	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.892	0.938	26.074	9.612	9.612	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.010	0.002	19.591	0.140	0.140	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.021	-0.003	23.057	0.006	0.006	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.927	-0.965	24.461	-9.157	-9.157	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.065	-0.053	23.516	0.281	0.281	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.014	0.011	19.516	0.153	0.153	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.014	0.010	23.582	0.242	0.242	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.049	-0.015	26.979	0.532	0.532	0.000	0.000	0.000	0.000
181	A	489	LEU	0	0.006	-0.003	21.851	0.236	0.236	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.027	0.002	22.482	0.296	0.296	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.015	-0.016	26.830	0.225	0.225	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.887	0.943	28.656	8.267	8.267	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.004	0.013	26.662	0.118	0.118	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.023	-0.006	28.762	0.089	0.089	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.035	-0.002	26.272	0.145	0.145	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.020	-0.008	30.749	0.082	0.082	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.059	0.006	31.654	-0.181	-0.181	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.006	0.015	31.616	-0.171	-0.171	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.018	0.005	29.010	-0.171	-0.171	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.006	0.004	27.599	-0.364	-0.364	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.044	0.019	26.670	-0.259	-0.259	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.042	-0.026	26.453	-0.313	-0.313	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.761	0.857	20.561	9.967	9.967	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.046	0.024	22.008	-0.372	-0.372	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.021	0.003	21.491	-0.431	-0.431	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.053	-0.042	20.676	-0.461	-0.461	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.018	0.007	17.119	-0.361	-0.361	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.034	0.016	16.471	-0.643	-0.643	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.041	-0.016	17.309	-0.398	-0.398	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.042	-0.012	12.599	-0.260	-0.260	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.018	0.009	12.573	-0.700	-0.700	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.008	0.020	12.820	-0.778	-0.778	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.001	-0.015	12.142	-0.560	-0.560	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.028	0.011	7.436	-0.562	-0.562	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.964	1.008	8.635	16.472	16.472	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.057	-0.029	10.168	-1.016	-1.016	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.019	0.005	5.831	-0.418	-0.418	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.066	0.035	5.876	-1.928	-1.928	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.015	-0.009	6.207	-2.640	-2.640	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.895	0.949	6.997	16.181	16.181	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.019	0.008	2.926	-0.843	-0.096	0.382	-0.415	-0.714	0.003
214	A	522	MET	0	-0.007	-0.020	2.841	-7.470	-5.794	0.295	-0.662	-1.308	-0.014
215	A	523	GLU	-1	-0.914	-0.957	5.240	-19.726	-19.643	-0.001	-0.002	-0.080	0.000
216	A	524	HIS	0	-0.006	0.009	2.563	-1.413	0.558	1.305	-0.908	-2.368	-0.012
217	A	525	LEU	0	0.010	-0.010	2.360	-6.623	-1.760	3.162	-1.641	-6.384	0.012
218	A	526	TYR	0	-0.001	-0.021	4.977	-2.133	-1.965	-0.001	-0.007	-0.160	0.000
219	A	527	SER	0	-0.076	-0.034	7.667	1.361	1.361	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.039	0.002	3.012	2.318	2.954	0.048	-0.100	-0.584	-0.001
221	A	529	LYS	1	0.934	0.992	5.624	29.878	29.878	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.009	-0.008	6.471	2.998	2.998	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.992	0.999	8.285	17.859	17.859	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.071	-0.035	11.178	-0.330	-0.330	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.021	-0.008	6.272	0.733	0.733	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.042	0.023	6.510	1.430	1.430	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.007	-0.005	6.894	-4.206	-4.206	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.028	0.006	2.660	-2.380	-1.318	0.285	-0.178	-1.169	-0.001
229	A	537	TYR	0	0.021	0.020	5.370	0.461	0.508	-0.001	0.000	-0.046	0.000
230	A	538	ASP	-1	-0.858	-0.948	8.892	-21.684	-21.684	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.032	-0.014	3.226	-0.351	0.071	0.039	-0.091	-0.371	-0.001
232	A	540	LEU	0	-0.032	-0.029	5.517	0.310	0.310	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.016	-0.020	8.283	1.811	1.811	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-1.001	-0.998	10.314	-20.444	-20.444	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.033	-0.001	6.558	-0.081	-0.081	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.986	-0.988	11.210	-17.203	-17.203	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:999:C3D)