FMO DATABASE

FMODB ID: GXY2P

Calculation Name: 1YIM-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2r,3r,4s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol

ligand 3-letter code: CM4

PDB ID: 1YIM

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	BioStationViewer:StructureComplemation (antagonist templeate: 1YIM)
Water	A bridging water among Glu353, Arg394 and ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandResidueName	CM4
LigandFragmentNumber	237
LigandCharge	CM4=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3171552.231496
FMO2-HF: Nuclear repulsion	3072750.254519
FMO2-HF: Total energy	-98801.976977
FMO2-MP2: Total energy	-99080.859804

3D Structure

Snapshot

Ligand structure

CM4

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.
-334.075	-310.984	137.806	-58.813	-102.089	0.270

Interactive mode: IFIE and PIEDA for fragment #237(A:600:CM4)

Summations of interaction energy for fragment #237(A:600:CM4)

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.
-334.075	-310.984	137.806	-58.813	-102.089	-0.27

Interaction energy analysis for fragmet #237(A:600:CM4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.730 / q_NPA : ******

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].	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	0.853	30.543	9.480	9.480	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.118	25.152	0.252	0.252	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.005	29.264	0.001	0.001	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.101	26.784	-0.313	-0.313	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.891	25.641	-9.246	-9.246	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.021	25.929	-0.245	-0.245	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.003	21.942	-0.448	-0.448	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.035	21.301	-0.437	-0.437	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.024	20.713	-0.253	-0.253	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.009	21.183	-0.270	-0.270	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.019	17.025	-0.494	-0.494	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.044	16.289	-0.587	-0.587	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.940	17.017	-11.919	-11.919	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.109	15.881	-0.334	-0.334	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.785	11.355	-18.022	-18.022	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.048	8.478	0.034	0.034	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.014	10.173	0.835	0.835	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.015	7.745	-1.622	-1.622	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.038	6.346	1.000	1.000	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.043	7.523	0.538	0.538	0.000	0.000	0.000	0.000
21	A	329	SER	0	-0.012	7.170	-1.588	-1.588	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.908	8.260	-22.075	-22.075	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.053	10.388	-0.581	-0.581	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.771	12.921	-13.089	-13.089	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.012	16.157	0.097	0.097	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.062	17.203	0.648	0.648	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.818	18.048	13.849	13.849	0.000	0.000	0.000	0.000
28	A	336	PRO	0	0.005	18.386	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.052	11.216	-0.536	-0.536	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.050	15.169	-0.669	-0.669	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.923	16.358	-14.151	-14.151	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.018	12.087	-0.687	-0.687	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.021	9.054	-0.355	-0.355	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.040	6.173	-1.033	-1.033	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.044	3.426	-3.740	-2.274	0.342	-0.368	-1.440	0.000
36	A	344	GLY	0	0.012	4.288	-5.778	-5.541	0.000	-0.030	-0.206	0.000
37	A	345	LEU	0	0.007	6.793	-2.386	-2.386	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.040	2.199	-6.955	-4.254	5.338	-2.079	-5.960	0.013
39	A	347	THR	0	0.009	1.971	-12.583	-8.016	5.777	-3.614	-6.730	-0.017
40	A	348	ASN	0	-0.023	3.358	-6.504	-6.464	0.048	0.658	-0.746	-0.002
41	A	349	LEU	0	-0.049	2.387	-1.531	0.127	1.349	-0.554	-2.453	0.001
42	A	350	ALA	0	0.042	2.864	-4.411	-0.900	2.766	-1.525	-4.752	0.008
43	A	351	ASP	-1	-0.856	1.574	-128.226	-132.826	25.748	-13.011	-8.138	-0.127
44	A	352	ARG	1	0.879	3.966	33.461	33.891	0.001	-0.113	-0.318	-0.001
45	A	353	GLU	-1	-0.728	1.645	-63.655	-67.944	19.990	-9.583	-6.117	-0.117
46	A	354	LEU	0	-0.004	2.340	2.301	2.340	2.194	-0.373	-1.860	-0.003
47	A	355	VAL	0	0.029	5.314	3.499	3.564	-0.001	-0.001	-0.063	0.000
48	A	356	HIS	0	0.004	8.010	3.397	3.397	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.082	6.519	2.160	2.160	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.049	8.216	2.252	2.252	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.042	10.726	1.565	1.565	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.019	11.553	0.826	0.826	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.051	12.241	1.268	1.268	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.928	14.226	18.580	18.580	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.891	16.755	15.040	15.040	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.015	15.699	0.801	0.801	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.026	18.511	0.178	0.178	0.000	0.000	0.000	0.000
58	A	366	GLY	0	-0.001	21.923	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.052	13.366	0.047	0.047	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.003	18.291	-0.225	-0.225	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.970	20.054	-11.473	-11.473	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.060	18.053	0.342	0.342	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.091	20.281	-0.218	-0.218	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.059	16.088	-0.310	-0.310	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.084	15.680	-0.789	-0.789	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.790	15.317	-15.552	-15.552	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.060	14.391	-1.387	-1.387	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.024	10.178	-1.414	-1.414	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.012	10.845	-2.343	-2.343	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.050	11.868	-1.019	-1.019	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.013	8.260	-1.033	-1.033	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.945	7.199	-30.918	-30.918	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.083	8.000	-1.294	-1.294	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.021	9.697	-0.177	-0.177	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.022	2.151	-12.325	-9.115	5.041	-1.826	-6.424	-0.019
76	A	384	LEU	0	0.011	2.221	-3.158	-0.981	1.278	-0.540	-2.915	-0.003
77	A	385	GLU	-1	-0.826	5.355	-17.900	-17.900	0.000	0.000	0.000	0.000
78	A	386	ILE	0	0.003	7.040	1.998	1.998	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.032	2.527	-2.814	1.047	1.987	-1.434	-4.415	0.010
80	A	388	MET	0	-0.037	2.471	2.346	5.333	1.108	-0.925	-3.170	-0.001
81	A	389	ILE	0	0.005	4.052	2.179	2.350	0.001	-0.014	-0.158	0.000
82	A	390	GLY	0	0.055	5.543	1.189	1.189	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.022	2.447	-2.020	0.013	1.592	-0.805	-2.820	0.007
84	A	392	VAL	0	-0.036	4.951	0.373	0.481	-0.001	-0.008	-0.100	0.000
85	A	393	TRP	0	0.030	8.002	0.930	0.930	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.759	2.238	22.060	23.916	0.857	-1.030	-1.683	0.011
87	A	395	SER	0	-0.011	7.897	0.248	0.248	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.013	10.544	0.676	0.676	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.956	13.504	-11.011	-11.011	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.031	12.614	0.460	0.460	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.009	13.212	-0.338	-0.338	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.067	13.543	0.121	0.121	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.905	10.983	12.101	12.101	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.038	4.527	-0.079	0.063	-0.001	-0.004	-0.137	0.000
95	A	403	LEU	0	-0.018	7.839	-0.211	-0.211	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.028	2.289	-5.766	-1.924	3.752	-1.463	-6.132	0.013
97	A	405	ALA	0	0.055	4.389	-3.334	-3.096	0.000	-0.021	-0.217	0.000
98	A	406	PRO	0	0.039	7.109	1.028	1.028	0.000	0.000	0.000	0.000
99	A	407	ASN	0	0.016	10.053	0.172	0.172	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.043	5.752	-0.153	-0.153	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.037	8.615	-0.238	-0.238	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.023	6.828	0.250	0.250	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.817	9.604	-13.211	-13.211	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.844	10.004	12.547	12.547	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.035	10.757	-0.364	-0.364	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.072	10.212	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.069	7.011	-0.971	-0.971	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.843	7.494	11.887	11.887	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.077	9.516	0.348	0.348	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.002	4.649	-0.510	-0.395	-0.001	-0.003	-0.112	0.000
111	A	419	GLU	-1	-0.851	7.137	-18.415	-18.415	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.047	6.363	-2.298	-2.298	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.030	2.609	-4.428	-3.326	1.830	-0.567	-2.365	-0.002
114	A	422	VAL	0	-0.038	4.575	1.112	1.222	-0.001	-0.002	-0.108	0.000
115	A	423	GLU	-1	-0.830	7.236	-16.066	-16.066	0.000	0.000	0.000	0.000
116	A	424	ILE	0	-0.001	2.788	-2.349	0.554	0.796	-1.048	-2.651	0.012
117	A	425	PHE	0	0.037	3.561	0.152	0.723	0.004	-0.054	-0.520	0.000
118	A	426	ASP	-1	-0.760	6.999	-13.261	-13.261	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.043	7.185	0.651	0.651	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.054	2.499	-0.337	0.289	0.775	-0.191	-1.210	0.000
121	A	429	LEU	0	-0.030	7.079	0.597	0.597	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.025	9.664	0.569	0.569	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.003	9.296	0.375	0.375	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.011	9.621	0.497	0.497	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.047	11.490	0.550	0.550	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.977	14.357	11.192	11.192	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.020	10.894	0.394	0.394	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.951	13.747	11.983	11.983	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.062	17.366	0.392	0.392	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.080	18.649	0.206	0.206	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.016	19.617	0.058	0.058	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.058	14.324	0.126	0.126	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.007	17.762	-0.091	-0.091	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.050	15.844	-0.372	-0.372	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.874	16.406	-11.335	-11.335	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.750	18.400	-10.794	-10.794	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.002	9.023	-0.451	-0.451	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.029	13.821	-0.652	-0.652	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.038	14.985	-0.219	-0.219	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.018	14.337	-0.317	-0.317	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.831	8.885	18.309	18.309	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.021	12.705	-0.967	-0.967	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.010	15.605	-0.114	-0.114	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.024	10.723	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.019	12.181	-0.500	-0.500	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.007	14.170	-0.124	-0.124	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.007	17.295	0.775	0.775	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.071	13.395	0.771	0.771	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.053	14.854	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.006	15.565	0.493	0.493	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.075	19.079	0.761	0.761	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.029	16.143	0.483	0.483	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.025	17.151	-0.308	-0.308	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.010	17.867	0.718	0.718	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.009	21.543	0.653	0.653	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.040	24.318	-0.153	-0.153	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.025	25.636	0.381	0.381	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.056	28.251	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.985	23.979	11.831	11.831	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.025	23.856	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.035	25.063	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.900	27.552	-9.857	-9.857	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.773	21.362	-13.153	-13.153	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.934	22.930	11.444	11.444	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.885	24.402	-9.856	-9.856	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.009	23.039	0.585	0.585	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.035	19.380	0.050	0.050	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.010	22.974	-0.299	-0.299	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.900	25.388	10.337	10.337	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.047	22.368	0.251	0.251	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.011	20.114	0.023	0.023	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.855	23.545	-10.016	-10.016	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.892	25.422	9.980	9.980	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.016	19.383	0.185	0.185	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.025	23.071	0.027	0.027	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.915	24.879	-9.166	-9.166	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.062	23.102	0.276	0.276	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.001	19.767	0.147	0.147	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.004	23.786	0.221	0.221	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.008	27.250	0.332	0.332	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.038	21.964	0.236	0.236	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.008	22.971	0.297	0.297	0.000	0.000	0.000	0.000
183	A	491	ALA	0	0.013	27.144	0.230	0.230	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.928	26.215	9.380	9.380	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.061	26.948	0.161	0.161	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.002	29.079	0.106	0.106	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.044	26.769	0.142	0.142	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.030	31.323	0.047	0.047	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.073	32.195	-0.182	-0.182	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.001	32.228	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.055	29.369	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.012	28.044	-0.352	-0.352	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.037	27.165	-0.147	-0.147	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.052	26.676	-0.334	-0.334	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.777	21.109	9.889	9.889	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.029	22.447	-0.389	-0.389	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.018	21.967	-0.413	-0.413	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.047	20.746	-0.443	-0.443	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.008	17.607	-0.397	-0.397	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.041	17.044	-0.598	-0.598	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.015	17.741	-0.424	-0.424	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.074	12.930	-0.315	-0.315	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.058	13.209	-0.693	-0.693	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.037	13.431	-0.686	-0.686	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.009	12.242	-0.597	-0.597	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.007	7.923	-0.535	-0.535	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.954	9.002	16.610	16.610	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.041	9.626	-1.146	-1.146	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.002	6.002	-0.479	-0.479	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.060	5.272	-1.768	-1.768	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.018	5.487	-2.511	-2.511	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.924	6.411	16.366	16.366	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.021	2.418	-1.288	-0.508	2.647	-1.630	-1.797	0.011
214	A	522	MET	0	0.024	2.991	-3.292	-3.732	0.348	1.415	-1.323	-0.005
215	A	523	GLU	-1	-0.930	5.064	-19.743	-19.645	-0.001	-0.005	-0.092	0.000
216	A	524	HIS	0	-0.047	1.608	-25.650	-42.836	36.040	-12.070	-6.785	-0.056
217	A	525	LEU	0	-0.035	2.396	-8.535	-3.005	3.795	-1.810	-7.515	0.014
218	A	526	TYR	0	-0.023	4.565	-2.576	-2.275	0.000	-0.025	-0.276	0.000
219	A	527	SER	0	-0.067	6.148	3.155	3.155	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.051	7.140	-0.942	-0.942	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.876	6.193	25.328	25.328	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.018	2.370	-3.535	-2.242	2.119	-0.801	-2.611	-0.003
223	A	531	LYS	1	0.950	1.765	68.273	66.065	7.971	-1.684	-4.080	-0.006
224	A	532	ASN	0	0.006	3.401	-10.116	-8.929	0.073	-0.465	-0.796	-0.003
225	A	533	VAL	0	-0.038	5.688	3.648	3.648	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.002	6.205	-3.054	-3.054	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.018	6.612	-4.114	-4.114	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.008	2.324	-2.778	-2.392	1.424	-0.315	-1.495	-0.007
229	A	537	TYR	0	0.035	5.373	0.851	0.888	-0.001	0.000	-0.036	0.000
230	A	538	ASP	-1	-0.800	8.727	-22.548	-22.548	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.024	3.195	-1.333	-0.922	0.046	-0.094	-0.363	-0.001
232	A	540	LEU	0	-0.026	5.626	0.423	0.423	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.044	8.088	1.892	1.892	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.973	10.221	-18.854	-18.854	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.128	5.485	0.151	0.151	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.964	10.952	-17.151	-17.151	0.000	0.000	0.000	0.000
238	A	1009	HOH	0	-0.026	2.489	-0.457	0.568	0.776	-0.801	-1.000	0.003

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:CM4)