FMO DATABASE

FMODB ID: N1NZQ

Calculation Name: 7XWP-ACEW-Xray333

Preferred Name:

Target Type:

Ligand Name: (2~{s})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile

ligand 3-letter code: I1I

PDB ID: 7XWP

Chain ID: ACEW

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-08-10

Reference: Chiaki Handa et al., Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives, J. Steroid Biochem. Mol. Biol. 222, 106152, (2022).

DOI: 10.1016/j.jsbmb.2022.106152

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSide
Protonation	MOE:Protonate 3D + manually
Complement	MOE:manually
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	229
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2952002.253014
FMO2-HF: Nuclear repulsion	2858634.089324
FMO2-HF: Total energy	-93368.16369
FMO2-MP2: Total energy	-93632.049296

3D Structure

Snapshot

Ligand structure

LIG

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.
-104.774	-91.439	81.632	-35.341	-59.626	0.105

Interactive mode: IFIE and PIEDA for fragment #228(E:1:LIG)

Summations of interaction energy for fragment #228(E:1:LIG)

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.
-104.774	-91.439	81.632	-35.341	-59.626	-0.105

Interaction energy analysis for fragmet #228(E:1:LIG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.103 / q_NPA : -0.134

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	263	LEU	0	0.016	-0.007	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	264	SER	0	0.013	0.017	30.064	0.011	0.011	0.000	0.000	0.000	0.000
3	A	265	PRO	0	0.089	0.027	26.857	-0.009	-0.009	0.000	0.000	0.000	0.000
4	A	266	GLU	-1	-0.946	-0.968	25.575	0.103	0.103	0.000	0.000	0.000	0.000
5	A	267	GLN	0	0.028	-0.001	25.367	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	268	LEU	0	0.009	0.039	22.563	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	269	VAL	0	0.000	-0.016	20.645	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	270	LEU	0	-0.033	-0.026	20.510	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	271	THR	0	-0.002	-0.009	21.194	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	272	LEU	0	-0.030	-0.025	17.191	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	273	LEU	0	-0.021	-0.002	16.392	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	274	GLU	-1	-0.917	-0.957	16.878	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	275	ALA	0	-0.035	-0.020	16.016	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	276	GLU	-1	-0.786	-0.861	11.510	-0.206	-0.206	0.000	0.000	0.000	0.000
15	A	277	PRO	0	-0.035	-0.006	8.466	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	278	PRO	0	-0.010	-0.003	10.920	0.133	0.133	0.000	0.000	0.000	0.000
17	A	279	HIS	0	0.003	-0.014	9.282	-0.398	-0.398	0.000	0.000	0.000	0.000
18	A	280	VAL	0	-0.020	0.000	5.975	0.147	0.147	0.000	0.000	0.000	0.000
19	A	281	LEU	0	0.034	0.024	7.518	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	282	ILE	0	-0.003	-0.002	6.555	-0.451	-0.451	0.000	0.000	0.000	0.000
21	A	283	SER	0	-0.091	-0.039	9.064	0.135	0.135	0.000	0.000	0.000	0.000
22	A	291	GLU	-1	-0.872	-0.943	10.747	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	292	ALA	0	0.016	-0.004	8.838	0.023	0.023	0.000	0.000	0.000	0.000
24	A	293	SER	0	-0.006	0.002	8.759	-0.227	-0.227	0.000	0.000	0.000	0.000
25	A	294	MET	0	0.063	0.047	6.629	-0.187	-0.187	0.000	0.000	0.000	0.000
26	A	295	MET	0	0.028	0.023	2.708	-2.534	-1.799	3.570	-0.855	-3.449	0.010
27	A	296	MET	0	0.001	0.012	4.568	-1.401	-1.197	-0.001	-0.009	-0.194	0.000
28	A	297	SER	0	-0.031	-0.019	7.155	-0.678	-0.678	0.000	0.000	0.000	0.000
29	A	298	LEU	0	0.011	0.003	2.277	-4.685	-1.867	2.902	-1.136	-4.584	0.002
30	A	299	THR	0	-0.027	-0.032	2.648	-8.324	-5.240	0.788	-1.378	-2.494	-0.018
31	A	300	LYS	1	0.896	0.941	4.499	1.810	1.972	0.000	-0.012	-0.150	0.000
32	A	301	LEU	0	-0.052	-0.018	2.491	-0.684	1.007	0.918	-0.619	-1.991	0.003
33	A	302	ALA	0	0.042	0.024	2.345	-1.588	-0.186	0.979	-0.725	-1.656	0.002
34	A	303	ASP	-1	-0.858	-0.934	3.842	-0.850	-0.638	0.016	-0.049	-0.179	0.000
35	A	304	LYS	1	0.895	0.931	6.969	3.174	3.174	0.000	0.000	0.000	0.000
36	A	305	GLU	-1	-0.736	-0.822	1.476	-37.785	-53.458	35.044	-14.568	-4.803	-0.103
37	A	306	LEU	0	0.011	0.015	5.939	1.196	1.196	0.000	0.000	0.000	0.000
38	A	307	VAL	0	0.008	0.005	8.533	0.555	0.555	0.000	0.000	0.000	0.000
39	A	308	HIS	0	-0.019	-0.012	8.617	0.575	0.575	0.000	0.000	0.000	0.000
40	A	309	MET	0	-0.026	0.009	7.296	0.444	0.444	0.000	0.000	0.000	0.000
41	A	310	ILE	0	0.020	0.010	10.158	0.309	0.309	0.000	0.000	0.000	0.000
42	A	311	SER	0	-0.048	-0.032	13.259	0.201	0.201	0.000	0.000	0.000	0.000
43	A	312	TRP	0	-0.018	0.001	11.912	0.098	0.098	0.000	0.000	0.000	0.000
44	A	313	ALA	0	0.034	0.003	13.876	0.121	0.121	0.000	0.000	0.000	0.000
45	A	314	LYS	1	0.841	0.923	15.628	0.592	0.592	0.000	0.000	0.000	0.000
46	A	315	LYS	1	0.845	0.954	15.784	0.539	0.539	0.000	0.000	0.000	0.000
47	A	316	ILE	0	-0.010	0.010	15.561	0.059	0.059	0.000	0.000	0.000	0.000
48	A	317	PRO	0	0.000	-0.011	19.766	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	318	GLY	0	0.032	0.015	23.652	0.030	0.030	0.000	0.000	0.000	0.000
50	A	319	PHE	0	-0.008	-0.013	17.764	0.005	0.005	0.000	0.000	0.000	0.000
51	A	320	VAL	0	0.014	-0.002	21.624	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	321	GLU	-1	-0.913	-0.950	23.662	-0.128	-0.128	0.000	0.000	0.000	0.000
53	A	322	LEU	0	-0.065	-0.024	21.858	0.025	0.025	0.000	0.000	0.000	0.000
54	A	323	SER	0	-0.034	-0.040	25.680	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	324	LEU	0	0.060	0.020	22.509	0.000	0.000	0.000	0.000	0.000	0.000
56	A	325	PHE	0	0.031	0.013	22.860	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	326	ASP	-1	-0.762	-0.827	22.168	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	327	GLN	0	-0.032	-0.016	20.034	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	328	VAL	0	0.002	0.000	18.314	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	329	ARG	1	0.915	0.953	17.369	0.000	0.000	0.000	0.000	0.000	0.000
61	A	330	LEU	0	-0.039	0.000	16.959	0.038	0.038	0.000	0.000	0.000	0.000
62	A	331	LEU	0	0.036	0.037	12.777	0.068	0.068	0.000	0.000	0.000	0.000
63	A	332	GLU	-1	-0.898	-0.972	12.686	-0.280	-0.280	0.000	0.000	0.000	0.000
64	A	333	SER	0	-0.086	-0.050	12.509	0.064	0.064	0.000	0.000	0.000	0.000
65	A	334	SER	0	-0.032	-0.039	11.318	0.121	0.121	0.000	0.000	0.000	0.000
66	A	335	TRP	0	0.040	0.007	4.645	0.097	0.341	-0.001	-0.003	-0.240	0.000
67	A	336	MET	0	0.016	0.022	3.226	-0.873	0.493	1.144	-0.326	-2.184	-0.001
68	A	337	GLU	-1	-0.839	-0.913	4.789	2.555	2.768	0.001	-0.019	-0.195	0.000
69	A	338	VAL	0	-0.012	-0.009	7.049	0.335	0.335	0.000	0.000	0.000	0.000
70	A	339	LEU	0	-0.018	0.003	2.720	-3.202	-0.416	2.095	-1.157	-3.724	0.009
71	A	340	MET	0	-0.020	0.004	2.755	-1.706	-1.687	6.242	-1.530	-4.730	-0.004
72	A	341	MET	0	0.005	0.007	3.970	-0.406	-0.266	0.010	-0.003	-0.146	0.000
73	A	342	GLY	0	0.001	0.000	5.909	-0.278	-0.278	0.000	0.000	0.000	0.000
74	A	343	LEU	0	0.000	0.012	2.535	-2.665	-0.462	0.959	-0.691	-2.471	0.004
75	A	344	MET	0	-0.021	-0.001	4.620	-0.971	-0.826	-0.001	-0.015	-0.129	0.000
76	A	345	TRP	0	0.004	0.000	7.663	-0.378	-0.378	0.000	0.000	0.000	0.000
77	A	346	ARG	1	0.761	0.860	2.660	0.924	1.772	0.259	-0.333	-0.774	0.001
78	A	347	SER	0	0.002	-0.011	7.489	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	348	ILE	0	-0.016	0.012	10.173	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	349	ASP	-1	-0.917	-0.956	13.028	0.725	0.725	0.000	0.000	0.000	0.000
81	A	350	HIS	0	-0.033	-0.016	12.773	-0.114	-0.114	0.000	0.000	0.000	0.000
82	A	351	PRO	0	-0.001	-0.017	13.738	0.262	0.262	0.000	0.000	0.000	0.000
83	A	352	GLY	0	-0.022	-0.004	13.907	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	353	LYS	1	0.894	0.957	11.522	-0.940	-0.940	0.000	0.000	0.000	0.000
85	A	354	LEU	0	0.009	0.007	5.013	0.138	0.280	-0.001	-0.003	-0.138	0.000
86	A	355	ILE	0	-0.035	-0.019	8.095	-0.482	-0.482	0.000	0.000	0.000	0.000
87	A	356	PHE	0	0.054	0.018	2.822	-6.670	-2.408	3.627	-1.515	-6.374	0.016
88	A	357	ALA	0	0.028	0.014	4.532	-2.015	-1.896	-0.001	-0.013	-0.106	0.000
89	A	358	PRO	0	-0.026	-0.022	7.189	0.488	0.488	0.000	0.000	0.000	0.000
90	A	359	ASP	-1	-0.765	-0.876	10.118	-1.305	-1.305	0.000	0.000	0.000	0.000
91	A	360	LEU	0	-0.027	-0.010	5.406	-0.200	-0.200	0.000	0.000	0.000	0.000
92	A	361	VAL	0	-0.018	-0.006	8.232	0.408	0.408	0.000	0.000	0.000	0.000
93	A	362	LEU	0	0.016	0.012	6.261	-0.166	-0.166	0.000	0.000	0.000	0.000
94	A	363	ASP	-1	-0.794	-0.891	9.919	1.791	1.791	0.000	0.000	0.000	0.000
95	A	364	ARG	1	0.858	0.899	9.806	-1.266	-1.266	0.000	0.000	0.000	0.000
96	A	365	ASP	-1	-0.877	-0.931	11.083	0.716	0.716	0.000	0.000	0.000	0.000
97	A	366	GLU	-1	-0.835	-0.927	10.967	0.997	0.997	0.000	0.000	0.000	0.000
98	A	367	GLY	0	-0.008	-0.007	8.602	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	368	LYS	1	0.779	0.883	9.287	-1.095	-1.095	0.000	0.000	0.000	0.000
100	A	369	SER	0	-0.086	-0.043	11.352	-0.273	-0.273	0.000	0.000	0.000	0.000
101	A	370	VAL	0	-0.013	-0.016	5.627	-0.194	-0.194	0.000	0.000	0.000	0.000
102	A	371	GLU	-1	-0.887	-0.941	8.337	-0.399	-0.399	0.000	0.000	0.000	0.000
103	A	372	GLY	0	0.023	0.009	6.434	-0.864	-0.864	0.000	0.000	0.000	0.000
104	A	373	ILE	0	-0.024	-0.005	3.013	-1.394	0.008	0.749	-0.461	-1.690	0.003
105	A	374	LEU	0	0.010	0.008	5.801	1.626	1.626	0.000	0.000	0.000	0.000
106	A	375	GLU	-1	-0.922	-0.951	8.144	0.932	0.932	0.000	0.000	0.000	0.000
107	A	376	ILE	0	0.026	0.004	2.840	-0.989	0.537	0.353	-0.335	-1.543	0.000
108	A	377	PHE	0	0.017	-0.010	3.200	0.255	1.342	0.125	-0.302	-0.910	0.004
109	A	378	ASP	-1	-0.786	-0.872	6.422	1.683	1.683	0.000	0.000	0.000	0.000
110	A	379	MET	0	-0.057	-0.009	7.961	-0.203	-0.203	0.000	0.000	0.000	0.000
111	A	380	LEU	0	0.024	0.019	3.053	-1.674	-0.654	0.346	-0.293	-1.074	0.003
112	A	381	LEU	0	0.026	0.033	7.619	-0.902	-0.902	0.000	0.000	0.000	0.000
113	A	382	ALA	0	-0.008	0.016	10.410	-0.530	-0.530	0.000	0.000	0.000	0.000
114	A	383	THR	0	-0.017	-0.029	10.120	-0.465	-0.465	0.000	0.000	0.000	0.000
115	A	384	THR	0	-0.024	-0.031	9.443	-0.316	-0.316	0.000	0.000	0.000	0.000
116	A	385	SER	0	-0.048	-0.042	11.656	-0.411	-0.411	0.000	0.000	0.000	0.000
117	A	386	ARG	1	0.893	0.948	15.229	-1.124	-1.124	0.000	0.000	0.000	0.000
118	A	387	PHE	0	0.037	-0.004	11.131	-0.227	-0.227	0.000	0.000	0.000	0.000
119	A	388	ARG	1	0.883	0.945	13.741	-1.703	-1.703	0.000	0.000	0.000	0.000
120	A	389	GLU	-1	-0.931	-0.950	17.012	0.874	0.874	0.000	0.000	0.000	0.000
121	A	390	LEU	0	-0.052	-0.024	17.938	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	391	LYS	1	0.949	0.984	19.221	-0.694	-0.694	0.000	0.000	0.000	0.000
123	A	392	LEU	0	0.002	0.022	13.374	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	393	GLN	0	-0.020	-0.024	17.397	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	394	HIS	0	0.025	0.018	14.054	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	395	LYS	1	1.003	0.988	16.560	-0.167	-0.167	0.000	0.000	0.000	0.000
127	A	396	GLU	-1	-0.724	-0.820	17.854	0.545	0.545	0.000	0.000	0.000	0.000
128	A	397	TYR	0	-0.012	-0.026	9.432	0.058	0.058	0.000	0.000	0.000	0.000
129	A	398	LEU	0	-0.018	0.004	13.666	0.029	0.029	0.000	0.000	0.000	0.000
130	A	399	CYS	0	-0.031	-0.002	15.508	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	400	VAL	0	0.008	-0.009	13.023	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	401	LYS	1	0.805	0.893	9.109	0.106	0.106	0.000	0.000	0.000	0.000
133	A	402	ALA	0	0.033	0.013	12.304	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	403	MET	0	-0.039	-0.022	15.291	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	404	ILE	0	-0.023	-0.011	10.220	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	405	LEU	0	-0.005	0.014	13.484	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	406	LEU	0	-0.012	-0.003	14.523	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	407	ASN	0	-0.042	-0.013	17.229	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	408	SER	0	-0.034	-0.012	14.674	0.044	0.044	0.000	0.000	0.000	0.000
140	A	409	SER	0	-0.019	-0.015	16.447	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	421	ASP	-1	-0.807	-0.912	31.662	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	422	SER	0	-0.015	-0.017	26.560	0.009	0.009	0.000	0.000	0.000	0.000
143	A	423	SER	0	0.043	0.024	26.989	0.005	0.005	0.000	0.000	0.000	0.000
144	A	424	ARG	1	0.931	0.952	27.738	0.015	0.015	0.000	0.000	0.000	0.000
145	A	425	LYS	1	0.879	0.938	28.035	0.074	0.074	0.000	0.000	0.000	0.000
146	A	426	LEU	0	0.054	0.031	21.071	0.002	0.002	0.000	0.000	0.000	0.000
147	A	427	ALA	0	-0.007	-0.003	24.316	0.024	0.024	0.000	0.000	0.000	0.000
148	A	428	HIS	0	-0.004	-0.004	26.411	0.026	0.026	0.000	0.000	0.000	0.000
149	A	429	LEU	0	-0.002	0.003	21.606	0.015	0.015	0.000	0.000	0.000	0.000
150	A	430	LEU	0	0.018	0.010	19.913	0.018	0.018	0.000	0.000	0.000	0.000
151	A	431	ASN	0	-0.047	-0.006	22.689	0.024	0.024	0.000	0.000	0.000	0.000
152	A	432	ALA	0	0.070	0.034	25.162	0.018	0.018	0.000	0.000	0.000	0.000
153	A	433	VAL	0	0.002	-0.008	18.580	0.007	0.007	0.000	0.000	0.000	0.000
154	A	434	THR	0	-0.058	-0.045	21.579	0.057	0.057	0.000	0.000	0.000	0.000
155	A	435	ASP	-1	-0.932	-0.967	23.177	0.180	0.180	0.000	0.000	0.000	0.000
156	A	436	ALA	0	0.000	0.001	22.548	0.006	0.006	0.000	0.000	0.000	0.000
157	A	437	LEU	0	0.005	-0.002	19.181	0.012	0.012	0.000	0.000	0.000	0.000
158	A	438	VAL	0	0.004	0.003	22.317	0.018	0.018	0.000	0.000	0.000	0.000
159	A	439	TRP	0	0.007	0.005	24.879	0.000	0.000	0.000	0.000	0.000	0.000
160	A	440	VAL	0	-0.030	-0.026	21.287	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	441	ILE	0	-0.011	0.007	22.156	0.005	0.005	0.000	0.000	0.000	0.000
162	A	442	ALA	0	0.007	0.023	25.310	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	443	LYS	1	0.882	0.941	26.904	-0.175	-0.175	0.000	0.000	0.000	0.000
164	A	444	SER	0	-0.063	-0.039	26.027	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	445	GLY	0	-0.003	0.003	28.016	0.000	0.000	0.000	0.000	0.000	0.000
166	A	446	ILE	0	-0.029	0.001	27.139	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	447	SER	0	0.048	0.015	31.295	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	448	SER	0	0.063	0.020	31.899	0.022	0.022	0.000	0.000	0.000	0.000
169	A	449	GLN	0	0.052	0.033	31.780	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	450	GLN	0	0.021	-0.005	29.339	0.017	0.017	0.000	0.000	0.000	0.000
171	A	451	GLN	0	-0.024	-0.015	27.552	0.030	0.030	0.000	0.000	0.000	0.000
172	A	452	SER	0	0.032	0.018	26.659	0.025	0.025	0.000	0.000	0.000	0.000
173	A	453	MET	0	-0.020	-0.013	26.758	0.022	0.022	0.000	0.000	0.000	0.000
174	A	454	ARG	1	0.742	0.842	20.630	-0.521	-0.521	0.000	0.000	0.000	0.000
175	A	455	LEU	0	0.040	0.016	22.275	0.059	0.059	0.000	0.000	0.000	0.000
176	A	456	ALA	0	0.020	0.006	21.914	0.045	0.045	0.000	0.000	0.000	0.000
177	A	457	ASN	0	-0.062	-0.058	21.198	0.090	0.090	0.000	0.000	0.000	0.000
178	A	458	LEU	0	-0.001	0.007	17.195	0.100	0.100	0.000	0.000	0.000	0.000
179	A	459	LEU	0	0.010	-0.001	17.081	0.096	0.096	0.000	0.000	0.000	0.000
180	A	460	MET	0	-0.007	0.001	17.962	0.033	0.033	0.000	0.000	0.000	0.000
181	A	461	LEU	0	-0.002	0.014	14.266	0.057	0.057	0.000	0.000	0.000	0.000
182	A	462	LEU	0	0.025	0.019	13.190	0.233	0.233	0.000	0.000	0.000	0.000
183	A	463	SER	0	-0.044	-0.028	12.907	0.110	0.110	0.000	0.000	0.000	0.000
184	A	464	HIS	0	0.014	0.006	12.511	0.106	0.106	0.000	0.000	0.000	0.000
185	A	465	VAL	0	0.015	0.005	7.658	0.328	0.328	0.000	0.000	0.000	0.000
186	A	466	ARG	1	0.895	0.936	8.336	-0.429	-0.429	0.000	0.000	0.000	0.000
187	A	467	HIS	0	-0.013	0.002	10.546	0.038	0.038	0.000	0.000	0.000	0.000
188	A	468	ALA	0	0.065	0.013	6.610	-0.219	-0.219	0.000	0.000	0.000	0.000
189	A	469	SER	0	0.024	-0.005	5.807	0.055	0.055	0.000	0.000	0.000	0.000
190	A	470	ASN	0	-0.055	-0.040	6.855	-0.671	-0.671	0.000	0.000	0.000	0.000
191	A	471	LYS	1	0.882	0.936	7.075	-0.697	-0.697	0.000	0.000	0.000	0.000
192	A	472	GLY	0	0.033	0.010	3.370	-1.803	-1.363	0.038	-0.161	-0.317	0.000
193	A	473	MET	0	-0.005	-0.004	3.710	-2.073	-1.453	0.035	-0.159	-0.497	-0.001
194	A	474	GLU	-1	-0.863	-0.912	6.531	-0.649	-0.649	0.000	0.000	0.000	0.000
195	A	475	HIS	0	0.012	0.018	1.797	-22.592	-28.383	17.442	-6.177	-5.475	-0.060
196	A	476	LEU	0	0.025	0.015	2.254	-4.133	-0.618	3.344	-1.717	-5.141	0.015
197	A	477	LEU	0	0.013	-0.001	3.563	0.197	0.317	0.061	0.187	-0.368	0.002
198	A	478	ASN	0	-0.018	0.009	5.931	0.299	0.299	0.000	0.000	0.000	0.000
199	A	479	MET	0	0.011	0.011	2.656	-1.259	-0.042	0.522	-0.541	-1.198	0.005
200	A	480	LYS	1	0.912	0.955	5.608	0.593	0.593	0.000	0.000	0.000	0.000
201	A	481	SER	0	-0.109	-0.059	7.940	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	482	LYS	1	0.920	0.948	8.502	0.992	0.992	0.000	0.000	0.000	0.000
203	A	483	ASN	0	-0.042	-0.018	10.171	0.021	0.021	0.000	0.000	0.000	0.000
204	A	484	VAL	0	-0.020	-0.001	6.837	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	485	VAL	0	-0.018	-0.010	3.599	-0.163	0.115	0.003	-0.043	-0.239	0.000
206	A	486	PRO	0	-0.014	0.003	6.849	0.030	0.030	0.000	0.000	0.000	0.000
207	A	487	VAL	0	0.019	0.002	8.102	-0.229	-0.229	0.000	0.000	0.000	0.000
208	A	488	TYR	0	-0.007	0.004	7.876	0.061	0.061	0.000	0.000	0.000	0.000
209	A	489	ASP	-1	-0.829	-0.913	10.987	-0.988	-0.988	0.000	0.000	0.000	0.000
210	A	490	LEU	0	-0.012	0.001	11.137	0.162	0.162	0.000	0.000	0.000	0.000
211	A	491	LEU	0	0.020	-0.005	5.100	0.069	0.069	0.000	0.000	0.000	0.000
212	A	492	LEU	0	-0.032	-0.014	9.115	0.284	0.284	0.000	0.000	0.000	0.000
213	A	493	GLU	-1	-0.798	-0.888	10.991	-0.591	-0.591	0.000	0.000	0.000	0.000
214	A	494	MET	0	-0.001	-0.009	9.716	0.155	0.155	0.000	0.000	0.000	0.000
215	A	495	LEU	0	-0.024	-0.010	6.212	0.193	0.193	0.000	0.000	0.000	0.000
216	A	496	ASN	0	-0.049	-0.016	10.461	0.100	0.100	0.000	0.000	0.000	0.000
217	A	497	ALA	0	-0.008	0.025	13.747	0.083	0.083	0.000	0.000	0.000	0.000
218	C	604	HIS	0	-0.034	-0.029	18.851	0.003	0.003	0.000	0.000	0.000	0.000
219	C	605	LYS	1	0.896	0.928	15.281	1.055	1.055	0.000	0.000	0.000	0.000
220	C	606	LEU	0	0.034	0.011	14.934	-0.036	-0.036	0.000	0.000	0.000	0.000
221	C	607	VAL	0	0.029	0.011	17.104	0.038	0.038	0.000	0.000	0.000	0.000
222	C	608	GLN	0	-0.013	0.006	19.748	0.005	0.005	0.000	0.000	0.000	0.000
223	C	609	LEU	0	0.019	0.029	14.509	0.028	0.028	0.000	0.000	0.000	0.000
224	C	610	LEU	0	-0.001	0.003	17.705	0.026	0.026	0.000	0.000	0.000	0.000
225	C	611	THR	0	-0.062	-0.048	19.741	0.042	0.042	0.000	0.000	0.000	0.000
226	C	612	THR	0	-0.077	-0.038	21.670	0.021	0.021	0.000	0.000	0.000	0.000
227	C	613	THR	0	0.004	-0.005	20.407	-0.024	-0.024	0.000	0.000	0.000	0.000
229	W	11	HOH	0	-0.024	-0.017	3.127	-0.454	0.325	0.065	-0.380	-0.463	0.003

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Interactive mode: IFIE and PIEDA for fragment #228(E:1:LIG)