FMO DATABASE

FMODB ID: PKR23

Calculation Name: 1YIN-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2r,3r,4s)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]chroman-6-ol

ligand 3-letter code: CM3

PDB ID: 1YIN

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	CM3=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3162039.779385
FMO2-HF: Nuclear repulsion	3063176.194365
FMO2-HF: Total energy	-98863.58502
FMO2-MP2: Total energy	-99142.559003

3D Structure

Snapshot

Ligand structure

CM3

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.
-347.792	-322.511	127.131	-51.717	-100.696	0.244

Interactive mode: IFIE and PIEDA for fragment #237(A:600:CM3)

Summations of interaction energy for fragment #237(A:600:CM3)

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.
-347.792	-322.511	127.131	-51.717	-100.696	-0.244

Interaction energy analysis for fragmet #237(A:600:CM3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.758 / q_NPA : 0.817

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	0.851	0.899	31.248	9.226	9.226	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.100	0.053	25.804	0.194	0.194	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.006	-0.004	29.215	-0.084	-0.084	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.096	0.053	26.829	-0.311	-0.311	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.809	-0.907	25.575	-9.311	-9.311	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.006	0.022	26.145	-0.140	-0.140	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.011	-0.015	22.026	-0.367	-0.367	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.011	-0.012	21.278	-0.382	-0.382	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.017	-0.001	20.750	-0.375	-0.375	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.003	0.013	21.365	-0.235	-0.235	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.040	-0.018	17.068	-0.479	-0.479	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.021	-0.018	16.422	-0.625	-0.625	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.913	-0.941	17.126	-11.938	-11.938	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.131	-0.061	16.144	-0.372	-0.372	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.820	-0.907	11.257	-17.998	-17.998	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.041	-0.005	8.633	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.005	0.009	10.165	0.907	0.907	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.016	-0.003	7.697	-1.602	-1.602	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.034	-0.009	6.673	0.821	0.821	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.043	0.008	7.448	0.255	0.255	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.009	0.008	7.212	-2.625	-2.625	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.909	-0.974	8.360	-22.854	-22.854	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.049	-0.044	10.644	-0.390	-0.390	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.842	-0.921	13.110	-13.338	-13.338	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.031	0.007	16.212	0.099	0.099	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.050	-0.035	17.373	0.651	0.651	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.887	0.940	16.963	15.547	15.547	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.002	-0.011	18.422	-0.213	-0.213	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.059	0.025	11.032	-0.537	-0.537	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.030	-0.022	15.177	-0.719	-0.719	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.890	-0.928	16.345	-14.304	-14.304	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.041	-0.007	12.064	-0.770	-0.770	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.011	0.003	9.230	-0.529	-0.529	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.072	0.043	6.102	-1.030	-1.030	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.051	0.030	2.936	-5.115	-3.309	1.401	-0.822	-2.385	0.001
36	A	344	GLY	0	0.013	0.040	4.226	-5.365	-5.117	0.000	-0.038	-0.209	0.000
37	A	345	LEU	0	0.008	0.001	6.624	-2.601	-2.601	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.043	-0.034	2.096	-5.788	-4.855	7.409	-2.187	-6.156	0.011
39	A	347	THR	0	-0.004	-0.044	2.078	-12.510	-7.583	5.659	-3.475	-7.112	-0.021
40	A	348	ASN	0	-0.001	-0.005	3.488	-10.535	-10.432	0.034	0.502	-0.638	-0.001
41	A	349	LEU	0	-0.082	-0.024	2.428	-1.129	0.720	0.950	-0.594	-2.205	0.001
42	A	350	ALA	0	0.046	0.021	2.923	-4.653	-1.177	3.114	-1.587	-5.003	0.007
43	A	351	ASP	-1	-0.841	-0.905	1.776	-128.327	-129.926	22.374	-10.869	-9.906	-0.129
44	A	352	ARG	1	0.859	0.915	3.621	34.348	34.697	0.003	-0.009	-0.343	0.000
45	A	353	GLU	-1	-0.824	-0.916	1.807	-66.320	-66.261	14.515	-8.015	-6.560	-0.110
46	A	354	LEU	0	0.005	0.015	1.984	4.024	1.821	5.812	-0.782	-2.827	-0.004
47	A	355	VAL	0	0.023	0.003	5.117	3.795	3.870	-0.001	-0.002	-0.072	0.000
48	A	356	HIS	0	0.014	0.008	7.801	3.409	3.409	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.061	-0.014	6.053	2.450	2.450	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.033	0.019	7.481	2.284	2.284	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.025	-0.031	10.131	1.150	1.150	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.008	0.005	11.796	0.944	0.944	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.053	0.038	11.928	1.378	1.378	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.926	0.965	13.695	18.290	18.290	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.884	0.933	16.315	15.033	15.033	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.022	0.011	15.723	0.840	0.840	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.020	-0.026	18.608	0.111	0.111	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.011	0.008	21.519	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.032	0.017	13.082	0.033	0.033	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.012	-0.024	17.522	-0.280	-0.280	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.970	-0.971	19.521	-11.484	-11.484	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.052	-0.003	17.811	0.389	0.389	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.098	-0.059	19.772	-0.290	-0.290	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.058	0.022	15.007	-0.280	-0.280	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.028	0.001	14.950	-1.364	-1.364	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.795	-0.916	14.932	-15.512	-15.512	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.035	-0.025	13.716	-1.330	-1.330	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.011	0.014	9.628	-1.453	-1.453	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.031	-0.016	10.366	-2.322	-2.322	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.061	-0.023	11.876	-0.745	-0.745	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.018	0.004	8.108	-0.786	-0.786	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.963	-0.987	6.809	-30.673	-30.673	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.077	-0.032	8.064	-0.906	-0.906	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.030	0.016	9.758	0.099	0.099	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.036	0.004	2.115	-11.081	-7.807	6.560	-2.139	-7.695	-0.016
76	A	384	LEU	0	0.004	0.007	2.347	-2.501	-0.245	0.930	-0.452	-2.734	-0.004
77	A	385	GLU	-1	-0.827	-0.941	5.349	-15.941	-15.831	-0.001	-0.002	-0.107	0.000
78	A	386	ILE	0	-0.021	-0.007	7.150	2.248	2.248	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.015	0.002	2.751	-2.716	0.989	0.635	-1.333	-3.008	0.009
80	A	388	MET	0	-0.014	0.007	2.569	2.189	5.803	0.902	-1.076	-3.441	0.004
81	A	389	ILE	0	-0.017	-0.009	3.888	0.866	1.103	0.004	-0.030	-0.210	0.000
82	A	390	GLY	0	0.031	0.015	5.649	0.807	0.807	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.024	-0.004	2.785	-3.929	-0.570	1.201	-1.105	-3.454	0.010
84	A	392	VAL	0	0.004	0.012	4.696	-0.517	-0.340	0.000	-0.018	-0.158	0.000
85	A	393	TRP	0	-0.006	-0.002	7.865	0.634	0.634	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.806	0.905	2.265	23.794	25.535	0.795	-0.948	-1.589	0.011
87	A	395	SER	0	-0.032	-0.033	7.906	0.086	0.086	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.027	0.043	10.496	0.602	0.602	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.977	-0.980	13.510	-10.994	-10.994	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.012	-0.002	12.685	0.234	0.234	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.008	0.000	13.131	-0.287	-0.287	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.032	-0.013	13.145	0.091	0.091	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.891	0.933	10.855	12.184	12.184	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.025	0.004	4.283	-0.014	0.142	-0.001	-0.008	-0.147	0.000
95	A	403	LEU	0	-0.009	-0.011	7.800	-0.343	-0.343	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.036	0.020	2.285	-5.213	-1.371	3.064	-1.376	-5.530	0.014
97	A	405	ALA	0	0.036	0.017	4.483	-3.750	-3.570	-0.001	-0.016	-0.163	0.000
98	A	406	PRO	0	0.030	0.029	7.122	1.180	1.180	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.001	0.006	10.188	0.240	0.240	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.029	-0.021	5.642	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.038	0.031	8.585	-0.256	-0.256	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.048	-0.021	6.909	0.342	0.342	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.765	-0.862	9.463	-13.042	-13.042	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.891	0.885	9.865	12.283	12.283	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.037	-0.041	10.741	-0.463	-0.463	0.000	0.000	0.000	0.000
106	A	414	GLN	0	-0.037	-0.028	10.378	-0.437	-0.437	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.046	0.030	7.042	-0.919	-0.919	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.864	0.935	7.399	11.790	11.790	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.051	-0.006	9.587	0.316	0.316	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.039	-0.016	5.090	-0.413	-0.413	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.883	-0.936	7.034	-18.381	-18.381	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.103	0.069	6.234	-2.514	-2.514	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.042	-0.005	2.884	-4.172	-3.149	1.989	-0.667	-2.345	-0.001
114	A	422	VAL	0	-0.055	-0.032	4.417	1.349	1.456	-0.001	-0.003	-0.103	0.000
115	A	423	GLU	-1	-0.825	-0.916	7.107	-15.459	-15.459	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.010	-0.002	2.492	-1.717	0.322	2.894	-1.119	-3.813	0.015
117	A	425	PHE	0	0.041	-0.008	3.883	0.595	1.092	0.001	-0.031	-0.467	0.000
118	A	426	ASP	-1	-0.783	-0.857	6.447	-12.880	-12.880	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.048	0.001	7.075	0.683	0.683	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.069	0.034	2.445	-0.227	0.133	1.316	-0.220	-1.456	0.000
121	A	429	LEU	0	-0.032	-0.010	6.997	0.491	0.491	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.035	-0.005	9.559	0.507	0.507	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.012	-0.023	9.139	0.358	0.358	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.014	-0.003	9.698	0.426	0.426	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.026	-0.017	11.411	0.448	0.448	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.970	0.989	14.109	10.781	10.781	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.054	0.014	11.010	0.382	0.382	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.937	0.954	13.526	11.631	11.631	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.098	-0.044	17.358	0.278	0.278	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.085	-0.038	18.549	0.190	0.190	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.012	0.008	19.415	0.023	0.023	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.062	-0.021	14.389	0.115	0.115	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.011	-0.003	17.821	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.065	0.023	15.856	-0.363	-0.363	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.894	-0.957	16.785	-11.119	-11.119	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.768	-0.867	18.472	-10.575	-10.575	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.006	-0.004	9.259	-0.338	-0.338	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.030	0.020	13.862	-0.670	-0.670	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.032	-0.006	15.137	-0.284	-0.284	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.011	-0.012	14.152	-0.247	-0.247	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.854	0.937	9.118	18.140	18.140	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.016	-0.006	13.044	-0.885	-0.885	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.018	-0.008	16.001	-0.137	-0.137	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.013	0.000	10.553	0.032	0.032	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.016	0.002	11.813	-0.610	-0.610	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.012	-0.009	13.921	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.000	-0.006	17.175	0.667	0.667	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.067	-0.051	13.530	0.723	0.723	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.058	0.020	15.076	-0.158	-0.158	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.044	0.058	15.742	0.482	0.482	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.078	-0.046	19.221	0.673	0.673	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.039	-0.030	15.655	0.488	0.488	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.012	0.016	16.780	-0.265	-0.265	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.021	-0.030	18.200	0.795	0.795	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.005	0.014	21.909	0.634	0.634	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.017	-0.024	24.387	-0.126	-0.126	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.017	0.020	25.827	0.374	0.374	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.045	0.005	28.275	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.018	1.001	23.617	11.723	11.723	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.007	0.016	23.580	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.008	-0.011	24.840	-0.182	-0.182	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.897	-0.950	27.553	-9.790	-9.790	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.777	-0.877	21.248	-13.031	-13.031	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.912	0.965	22.804	11.595	11.595	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.898	-0.945	24.655	-9.617	-9.617	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.035	-0.025	23.047	0.523	0.523	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.055	0.012	19.818	0.017	0.017	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.001	-0.012	23.147	-0.352	-0.352	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.920	0.983	25.388	10.192	10.192	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.061	-0.021	22.112	0.213	0.213	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.000	-0.003	20.072	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.864	-0.925	23.685	-9.828	-9.828	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.895	0.952	25.774	9.794	9.794	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.013	-0.015	19.791	0.116	0.116	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.024	-0.012	23.540	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.933	-0.959	24.929	-8.981	-8.981	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.085	-0.054	23.487	0.269	0.269	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.015	0.001	19.807	0.131	0.131	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.006	0.005	23.993	0.196	0.196	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.044	-0.032	27.409	0.336	0.336	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.019	-0.011	22.127	0.223	0.223	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.035	-0.007	23.037	0.250	0.250	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.010	-0.003	27.308	0.211	0.211	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.928	0.969	25.648	9.472	9.472	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.055	-0.017	27.152	0.159	0.159	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.005	0.009	29.302	0.120	0.120	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.039	-0.010	26.831	0.116	0.116	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.032	-0.006	31.363	0.067	0.067	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.064	0.021	32.223	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.029	-0.012	32.310	-0.154	-0.154	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.048	0.037	29.754	-0.186	-0.186	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.011	0.013	28.256	-0.340	-0.340	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.031	0.030	27.243	-0.114	-0.114	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.061	-0.032	27.044	-0.301	-0.301	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.788	0.868	21.134	9.648	9.648	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.012	0.000	22.815	-0.341	-0.341	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.017	0.005	22.275	-0.384	-0.384	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.054	-0.041	20.877	-0.434	-0.434	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.010	0.009	17.829	-0.317	-0.317	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.045	0.018	17.254	-0.526	-0.526	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.003	-0.001	17.839	-0.396	-0.396	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.056	-0.022	13.102	-0.275	-0.275	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.044	0.020	13.421	-0.533	-0.533	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.018	-0.008	13.815	-0.575	-0.575	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.039	-0.019	12.474	-0.622	-0.622	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.010	-0.001	8.306	-0.354	-0.354	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.958	1.020	9.262	15.781	15.781	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.046	-0.014	9.597	-0.992	-0.992	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.012	0.000	6.082	-0.398	-0.398	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.062	0.036	5.256	-1.598	-1.598	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.002	-0.004	5.475	-2.404	-2.404	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.846	0.914	6.136	15.939	15.939	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.039	0.014	2.539	-1.429	-0.650	2.292	-1.426	-1.646	0.010
214	A	522	MET	0	-0.023	-0.024	2.985	-2.104	-2.222	0.232	1.000	-1.115	-0.005
215	A	523	GLU	-1	-0.869	-0.926	5.271	-18.415	-18.317	-0.001	-0.004	-0.093	0.000
216	A	524	HIS	0	-0.045	0.031	1.669	-21.939	-37.354	33.773	-10.641	-7.716	-0.052
217	A	525	LEU	0	-0.007	-0.006	2.723	-7.684	-2.973	3.790	-1.647	-6.854	0.014
218	A	526	TYR	0	-0.058	-0.028	4.838	-3.889	-3.889	0.000	0.000	0.000	0.000
219	A	527	SER	0	-0.058	-0.053	6.247	2.565	2.565	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.046	-0.010	5.427	0.670	0.670	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.913	0.958	7.522	31.942	31.942	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.006	0.016	9.475	-0.362	-0.362	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.945	0.957	7.482	28.123	28.123	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.053	-0.036	9.333	0.597	0.597	0.000	0.000	0.000	0.000
225	A	533	VAL	0	0.018	0.006	4.523	0.091	0.192	-0.001	-0.003	-0.097	0.000
226	A	534	VAL	0	0.070	0.044	6.800	1.873	1.873	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.071	-0.038	6.346	-4.070	-4.070	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.054	0.029	2.127	-1.313	-3.654	5.265	-0.431	-2.493	-0.006
229	A	537	TYR	0	0.049	0.021	5.460	0.069	0.069	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.821	-0.929	8.667	-23.283	-23.283	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.010	0.008	2.873	-0.652	0.049	0.225	-0.140	-0.786	-0.002
232	A	540	LEU	0	-0.019	-0.019	4.916	0.675	0.675	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.037	-0.035	7.114	1.832	1.832	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.993	-0.994	9.735	-19.550	-19.550	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.116	-0.040	4.501	0.133	0.198	-0.001	-0.004	-0.060	0.000
236	A	544	LEU	-1	-0.977	-0.983	10.188	-17.302	-17.302	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:CM3)