FMO DATABASE

FMODB ID: XV2Q1

Calculation Name: 1XP1-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2s,3r)-2-(4-{2-[(3r,4r)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6- ol

ligand 3-letter code: AIH

PDB ID: 1XP1

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	AIH=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3173018.209743
FMO2-HF: Nuclear repulsion	3073895.002059
FMO2-HF: Total energy	-99123.207684
FMO2-MP2: Total energy	-99402.004082

3D Structure

Snapshot

Ligand structure

AIH

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.
-336.960	-292.623	108.810	-48.960	-104.187	0.253

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

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

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.
-336.96	-292.623	108.81	-48.96	-104.187	-0.253

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.746 / q_NPA : 0.820

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	0.862	0.905	29.686	9.576	9.576	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.121	0.064	24.878	0.283	0.283	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.012	-0.009	29.168	-0.009	-0.009	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.088	0.036	26.757	-0.317	-0.317	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.875	-0.956	25.679	-9.250	-9.250	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.007	0.019	25.863	-0.220	-0.220	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.002	0.020	21.894	-0.414	-0.414	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.034	0.018	21.310	-0.470	-0.470	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.027	0.009	20.669	-0.227	-0.227	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.025	-0.008	21.230	-0.254	-0.254	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.048	-0.036	17.058	-0.553	-0.553	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.024	-0.016	16.236	-0.587	-0.587	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.936	-0.961	16.805	-11.958	-11.958	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.088	-0.043	15.719	-0.323	-0.323	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.799	-0.872	11.314	-18.032	-18.032	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.034	-0.001	8.295	0.023	0.023	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.003	-0.001	9.840	0.876	0.876	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.003	-0.005	7.668	-1.705	-1.705	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.032	-0.004	6.274	1.066	1.066	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.048	0.011	7.560	0.677	0.677	0.000	0.000	0.000	0.000
21	A	329	SER	0	-0.008	-0.002	7.208	-2.540	-2.540	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.906	-0.972	8.301	-21.819	-21.819	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.060	-0.047	10.421	-0.558	-0.558	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.765	-0.855	12.994	-13.134	-13.134	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.007	0.008	16.101	0.077	0.077	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.080	-0.067	17.187	0.670	0.670	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.852	0.922	18.311	14.568	14.568	0.000	0.000	0.000	0.000
28	A	336	PRO	0	0.009	0.013	18.280	-0.170	-0.170	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.054	0.007	10.912	-0.536	-0.536	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.034	-0.021	15.040	-0.636	-0.636	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.951	-0.961	16.270	-14.105	-14.105	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.007	0.018	12.043	-0.687	-0.687	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.003	0.000	9.238	-1.156	-1.156	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.053	0.033	6.185	-1.177	-1.177	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.043	0.016	3.482	-3.280	-2.009	0.313	-0.345	-1.238	0.000
36	A	344	GLY	0	-0.010	0.017	4.418	-5.117	-4.927	-0.001	-0.017	-0.173	0.000
37	A	345	LEU	0	0.040	0.025	6.958	-2.444	-2.444	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.021	-0.012	2.394	-7.561	-3.638	3.573	-1.750	-5.746	0.012
39	A	347	THR	0	-0.012	-0.038	2.278	-10.580	-6.301	4.290	-2.868	-5.701	-0.016
40	A	348	ASN	0	-0.040	-0.030	3.464	-6.835	-6.787	0.027	0.418	-0.493	0.000
41	A	349	LEU	0	-0.062	-0.012	2.269	-0.931	0.639	1.680	-0.625	-2.624	0.003
42	A	350	ALA	0	0.042	0.016	2.883	-4.552	-0.935	1.757	-1.278	-4.097	0.007
43	A	351	ASP	-1	-0.870	-0.927	1.690	-119.542	-118.556	15.939	-9.181	-7.744	-0.107
44	A	352	ARG	1	0.871	0.925	3.661	33.568	33.960	0.001	0.005	-0.397	0.000
45	A	353	GLU	-1	-0.817	-0.901	1.714	-66.806	-66.701	14.880	-8.888	-6.097	-0.112
46	A	354	LEU	0	-0.004	0.011	2.173	3.547	0.835	7.772	-0.911	-4.149	-0.004
47	A	355	VAL	0	0.043	0.014	4.495	3.348	3.469	0.000	-0.019	-0.102	0.000
48	A	356	HIS	0	-0.014	-0.016	7.632	3.549	3.549	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.034	0.005	4.942	2.205	2.205	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.062	0.033	7.163	2.019	2.019	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.032	-0.023	9.484	2.129	2.129	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.013	-0.014	10.862	0.833	0.833	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.049	0.024	11.155	1.262	1.262	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.925	0.963	13.051	18.772	18.772	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.886	0.949	15.490	15.181	15.181	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.019	0.011	15.289	0.835	0.835	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.040	-0.040	17.989	0.208	0.208	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.026	0.014	21.039	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.018	0.019	12.324	0.098	0.098	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.010	-0.010	17.047	-0.198	-0.198	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.959	-0.970	18.801	-11.476	-11.476	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.069	-0.005	17.108	0.321	0.321	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.081	-0.056	19.450	-0.209	-0.209	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.062	0.016	14.959	-0.306	-0.306	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.081	-0.039	14.667	-0.600	-0.600	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.798	-0.919	14.806	-15.476	-15.476	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.056	-0.038	13.397	-1.444	-1.444	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.005	0.005	9.352	-1.469	-1.469	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.018	0.006	10.236	-2.497	-2.497	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.045	-0.024	11.656	-1.027	-1.027	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.014	0.003	7.269	-1.015	-1.015	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.939	-0.978	7.066	-30.877	-30.877	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.098	-0.040	7.799	-1.259	-1.259	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.032	0.019	9.600	-0.158	-0.158	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.038	0.012	2.109	-13.244	-9.465	7.186	-2.328	-8.637	-0.026
76	A	384	LEU	0	-0.007	-0.002	2.179	-3.062	-0.885	1.495	-0.553	-3.118	-0.004
77	A	385	GLU	-1	-0.808	-0.915	5.451	-17.351	-17.351	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.016	-0.001	7.081	2.116	2.116	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.012	-0.005	2.540	-2.840	1.258	1.791	-1.441	-4.448	0.008
80	A	388	MET	0	-0.046	-0.014	2.720	1.771	5.107	0.838	-1.069	-3.105	-0.003
81	A	389	ILE	0	0.013	-0.007	3.902	2.123	2.271	0.000	-0.001	-0.147	0.000
82	A	390	GLY	0	0.048	0.023	5.222	1.173	1.173	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.013	0.002	2.859	-2.351	0.436	1.346	-0.842	-3.291	0.006
84	A	392	VAL	0	-0.024	-0.004	4.869	0.314	0.421	-0.001	-0.012	-0.094	0.000
85	A	393	TRP	0	0.009	0.003	7.739	0.825	0.825	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.827	0.911	2.247	16.778	19.231	1.747	-1.731	-2.468	0.024
87	A	395	SER	0	-0.008	-0.007	7.731	0.276	0.276	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.017	0.033	10.401	0.587	0.587	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.961	-0.972	13.295	-10.938	-10.938	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.034	-0.015	12.579	0.418	0.418	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.004	-0.011	14.192	-0.301	-0.301	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.036	-0.011	14.221	0.113	0.113	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.900	0.942	11.366	12.005	12.005	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.040	0.014	5.377	0.131	0.131	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.009	-0.014	8.697	-0.309	-0.309	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.009	-0.003	2.274	-5.946	-2.178	4.900	-1.586	-7.082	0.013
97	A	405	ALA	0	0.053	0.023	4.416	-3.209	-2.971	0.000	-0.020	-0.217	0.000
98	A	406	PRO	0	0.023	0.027	7.020	1.002	1.002	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.002	0.008	9.934	0.246	0.246	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.032	-0.021	5.464	-0.315	-0.315	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.024	0.026	8.177	-0.198	-0.198	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.049	-0.021	6.661	0.182	0.182	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.813	-0.907	9.824	-13.051	-13.051	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.861	0.869	9.795	12.518	12.518	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.047	-0.027	10.320	-0.546	-0.546	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.052	0.029	10.262	-0.154	-0.154	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.078	0.038	6.959	-1.010	-1.010	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.892	0.944	7.444	11.916	11.916	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.088	-0.032	9.473	0.420	0.420	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.026	-0.015	5.098	-0.424	-0.424	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.920	-0.957	7.122	-18.908	-18.908	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.114	0.073	6.483	-2.253	-2.253	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.048	-0.009	2.144	-4.211	-3.058	1.676	-0.559	-2.270	0.000
114	A	422	VAL	0	-0.054	-0.030	4.362	1.484	1.603	-0.001	-0.005	-0.114	0.000
115	A	423	GLU	-1	-0.818	-0.917	7.177	-16.102	-16.102	0.000	0.000	0.000	0.000
116	A	424	ILE	0	-0.002	-0.002	2.572	-2.376	0.535	1.814	-1.271	-3.455	0.016
117	A	425	PHE	0	0.019	-0.008	3.116	0.493	1.287	0.025	-0.095	-0.723	0.000
118	A	426	ASP	-1	-0.753	-0.846	6.745	-13.072	-13.072	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.048	-0.004	7.209	0.750	0.750	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.067	0.019	4.027	-0.390	0.395	0.046	-0.131	-0.700	0.000
121	A	429	LEU	0	-0.054	-0.022	8.456	0.484	0.484	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.025	-0.010	10.816	0.506	0.506	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.011	-0.011	10.162	0.379	0.379	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.011	0.008	10.283	0.411	0.411	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.044	-0.019	11.976	0.493	0.493	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.977	0.997	15.135	11.103	11.103	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.037	0.007	10.735	0.356	0.356	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.956	0.968	14.561	11.686	11.686	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.068	-0.041	17.441	0.408	0.408	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.082	-0.039	18.626	0.198	0.198	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.003	0.005	19.721	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.053	-0.016	14.086	0.128	0.128	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.003	-0.005	17.872	0.004	0.004	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.054	0.025	15.670	-0.379	-0.379	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.885	-0.955	16.348	-11.231	-11.231	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.766	-0.853	18.375	-10.700	-10.700	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.011	-0.006	8.895	-0.416	-0.416	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.021	0.015	13.761	-0.669	-0.669	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.028	-0.002	14.888	-0.270	-0.270	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.016	-0.012	14.212	-0.302	-0.302	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.824	0.894	9.101	18.108	18.108	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.025	0.002	12.669	-1.136	-1.136	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.018	-0.008	15.552	-0.194	-0.194	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.024	-0.001	10.499	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.020	0.002	11.190	-0.521	-0.521	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.012	-0.001	13.457	-0.200	-0.200	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.002	-0.006	16.660	0.722	0.722	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.072	-0.064	13.303	0.804	0.804	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.040	0.011	14.629	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.016	0.020	15.443	0.433	0.433	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.073	-0.048	18.807	0.746	0.746	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.010	-0.008	15.764	0.573	0.573	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.004	0.020	16.785	-0.226	-0.226	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.016	-0.008	17.717	0.680	0.680	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.004	0.008	20.947	0.649	0.649	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.016	-0.018	24.112	0.036	0.036	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.001	0.017	25.230	0.391	0.391	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.061	0.022	27.810	-0.079	-0.079	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.994	1.004	23.247	11.768	11.768	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.015	0.018	23.374	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.020	-0.017	24.570	-0.213	-0.213	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.891	-0.951	27.047	-9.855	-9.855	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.773	-0.887	20.766	-13.148	-13.148	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.930	0.963	22.548	11.699	11.699	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.882	-0.924	23.851	-9.849	-9.849	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.025	-0.054	21.912	0.596	0.596	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.040	0.024	18.688	0.006	0.006	0.000	0.000	0.000	0.000
168	A	476	HIS	0	-0.018	-0.017	22.228	-0.211	-0.211	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.885	0.976	24.762	10.338	10.338	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.048	-0.018	21.229	0.206	0.206	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.009	-0.014	19.868	0.022	0.022	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.870	-0.926	23.430	-9.992	-9.992	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.871	0.955	25.346	9.941	9.941	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.012	0.000	19.383	0.167	0.167	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.017	-0.004	23.069	0.024	0.024	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.901	-0.956	24.702	-9.172	-9.172	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.093	-0.063	23.111	0.273	0.273	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.026	0.006	19.720	0.175	0.175	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.016	-0.003	23.789	0.240	0.240	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.024	-0.007	26.960	0.342	0.342	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.028	-0.020	21.756	0.217	0.217	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.037	-0.012	22.760	0.284	0.284	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.007	-0.008	27.084	0.227	0.227	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.943	0.978	25.862	9.400	9.400	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.051	-0.015	26.983	0.146	0.146	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.006	0.008	29.110	0.109	0.109	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.026	-0.003	26.526	0.121	0.121	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.028	0.000	31.197	0.033	0.033	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.067	0.011	32.089	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.022	0.007	32.127	-0.127	-0.127	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.009	0.009	29.339	-0.210	-0.210	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.007	0.014	27.990	-0.344	-0.344	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.061	0.036	26.989	-0.135	-0.135	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.068	-0.025	26.979	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.775	0.845	20.941	9.807	9.807	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.026	0.012	22.546	-0.373	-0.373	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.032	0.011	22.065	-0.418	-0.418	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.050	-0.038	21.251	-0.407	-0.407	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.012	-0.002	17.562	-0.371	-0.371	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.033	0.020	17.227	-0.587	-0.587	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.015	-0.004	18.231	-0.437	-0.437	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.059	-0.027	13.394	-0.305	-0.305	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.039	0.015	13.322	-0.630	-0.630	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.004	0.011	14.229	-0.702	-0.702	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.030	-0.024	13.355	-0.587	-0.587	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.000	-0.005	8.563	-0.455	-0.455	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.952	1.009	9.291	16.680	16.680	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.041	-0.010	9.611	-1.174	-1.174	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.003	-0.004	6.717	-0.365	-0.365	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.066	0.037	5.175	-1.854	-1.854	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.006	-0.001	5.396	-2.783	-2.783	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.933	0.969	6.502	16.387	16.387	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.031	0.007	2.394	-1.355	-0.661	2.521	-1.516	-1.699	0.009
214	A	522	MET	0	-0.014	-0.008	3.014	-3.950	-4.387	0.285	1.339	-1.186	-0.004
215	A	523	GLU	-1	-0.953	-0.980	5.174	-20.022	-19.946	-0.001	-0.004	-0.072	0.000
216	A	524	HIS	0	-0.045	-0.004	1.824	-25.579	-29.715	16.631	-6.472	-6.023	-0.063
217	A	525	LEU	0	0.004	-0.018	2.708	-9.268	-3.338	2.744	-1.750	-6.924	0.012
218	A	526	TYR	0	-0.054	-0.009	4.650	-1.595	-1.404	0.000	-0.015	-0.176	0.000
219	A	527	SER	0	-0.065	-0.045	6.597	3.411	3.411	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.013	0.000	4.949	0.257	0.257	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.914	0.957	7.312	27.261	27.261	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.042	-0.017	2.489	-5.445	-7.754	7.419	-1.959	-3.151	-0.014
223	A	531	LYS	1	1.022	1.005	2.182	56.280	58.567	1.533	-0.736	-3.085	-0.001
224	A	532	ASN	0	-0.017	-0.006	3.781	-8.244	-7.564	0.015	-0.199	-0.497	-0.001
225	A	533	VAL	0	-0.025	-0.001	5.814	4.362	4.362	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.020	-0.007	5.702	-2.270	-2.270	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.024	0.026	5.759	-3.833	-3.833	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.026	0.010	2.215	-1.490	-3.124	4.281	-0.425	-2.222	-0.007
229	A	537	TYR	0	0.056	0.037	4.992	0.923	0.982	-0.001	-0.001	-0.057	0.000
230	A	538	ASP	-1	-0.832	-0.946	8.451	-22.540	-22.540	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.039	-0.012	2.849	-0.966	-0.473	0.290	-0.119	-0.665	-0.001
232	A	540	LEU	0	-0.024	-0.021	5.064	0.082	0.082	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.036	-0.019	7.119	1.906	1.906	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.997	-0.990	9.382	-19.004	-19.004	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.091	-0.035	4.896	0.144	0.144	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.962	-0.972	10.129	-17.275	-17.275	0.000	0.000	0.000	0.000

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