FMO DATABASE

FMODB ID: J3Q49

Calculation Name: 7XVZ-BDFW-Xray333

Preferred Name:

Target Type:

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

ligand 3-letter code: I1D

PDB ID: 7XVZ

Chain ID: BDFW

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	-2954225.183878
FMO2-HF: Nuclear repulsion	2860856.413696
FMO2-HF: Total energy	-93368.770182
FMO2-MP2: Total energy	-93632.695259

3D Structure

Snapshot

Ligand structure

DRG

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.
-106.281	-91.517	79.763	-35.163	-59.367	0.109

Interactive mode: IFIE and PIEDA for fragment #228(F:1:DRG)

Summations of interaction energy for fragment #228(F:1:DRG)

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.
-106.281	-91.517	79.763	-35.163	-59.367	-0.109

Interaction energy analysis for fragmet #228(F:1:DRG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.108 / q_NPA : -0.136

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	B	263	LEU	0	-0.029	-0.022	28.841	-0.001	-0.001	0.000	0.000	0.000	0.000
2	B	264	SER	0	-0.004	-0.017	29.311	0.006	0.006	0.000	0.000	0.000	0.000
3	B	265	PRO	0	0.094	0.040	26.153	-0.005	-0.005	0.000	0.000	0.000	0.000
4	B	266	GLU	-1	-0.828	-0.930	25.078	0.042	0.042	0.000	0.000	0.000	0.000
5	B	267	GLN	0	0.072	0.045	25.268	-0.001	-0.001	0.000	0.000	0.000	0.000
6	B	268	LEU	0	0.010	0.035	21.585	-0.013	-0.013	0.000	0.000	0.000	0.000
7	B	269	VAL	0	0.012	-0.009	20.651	-0.007	-0.007	0.000	0.000	0.000	0.000
8	B	270	LEU	0	-0.045	-0.034	20.368	-0.001	-0.001	0.000	0.000	0.000	0.000
9	B	271	THR	0	-0.011	-0.013	20.820	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	272	LEU	0	-0.024	-0.022	16.463	-0.025	-0.025	0.000	0.000	0.000	0.000
11	B	273	LEU	0	-0.049	-0.020	16.190	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	274	GLU	-1	-0.993	-0.991	17.101	-0.205	-0.205	0.000	0.000	0.000	0.000
13	B	275	ALA	0	0.026	0.010	15.986	-0.036	-0.036	0.000	0.000	0.000	0.000
14	B	276	GLU	-1	-0.791	-0.860	11.298	-0.138	-0.138	0.000	0.000	0.000	0.000
15	B	277	PRO	0	-0.027	-0.001	8.515	-0.025	-0.025	0.000	0.000	0.000	0.000
16	B	278	PRO	0	-0.010	-0.001	10.532	0.049	0.049	0.000	0.000	0.000	0.000
17	B	279	HIS	0	-0.001	-0.019	8.589	-0.343	-0.343	0.000	0.000	0.000	0.000
18	B	280	VAL	0	-0.001	0.002	6.318	0.213	0.213	0.000	0.000	0.000	0.000
19	B	281	LEU	0	-0.005	-0.003	8.203	-0.032	-0.032	0.000	0.000	0.000	0.000
20	B	282	ILE	0	-0.044	-0.035	6.839	-0.096	-0.096	0.000	0.000	0.000	0.000
21	B	283	SER	0	0.015	0.026	9.728	0.070	0.070	0.000	0.000	0.000	0.000
22	B	291	GLU	-1	-0.811	-0.908	7.956	-0.440	-0.440	0.000	0.000	0.000	0.000
23	B	292	ALA	0	0.031	0.002	8.547	0.173	0.173	0.000	0.000	0.000	0.000
24	B	293	SER	0	-0.002	0.004	9.176	0.071	0.071	0.000	0.000	0.000	0.000
25	B	294	MET	0	0.058	0.053	6.729	0.098	0.098	0.000	0.000	0.000	0.000
26	B	295	MET	0	0.049	0.028	2.352	-3.093	-1.567	2.031	-0.925	-2.632	0.012
27	B	296	MET	0	-0.015	0.027	5.046	-0.089	0.073	-0.001	-0.003	-0.160	0.000
28	B	297	SER	0	-0.020	-0.034	7.559	-0.277	-0.277	0.000	0.000	0.000	0.000
29	B	298	LEU	0	0.019	0.007	2.560	-3.820	-1.116	1.691	-0.820	-3.576	0.002
30	B	299	THR	0	-0.024	-0.039	3.056	-6.041	-3.015	1.200	-1.430	-2.796	-0.013
31	B	300	LYS	1	0.915	0.959	4.213	-0.486	-0.429	0.011	0.097	-0.165	0.000
32	B	301	LEU	0	0.015	0.022	2.580	-0.820	0.574	0.885	-0.469	-1.810	0.002
33	B	302	ALA	0	0.055	0.024	2.807	-2.071	-0.563	0.448	-0.542	-1.415	0.002
34	B	303	ASP	-1	-0.849	-0.938	3.983	-0.178	-0.021	0.005	-0.036	-0.126	0.000
35	B	304	LYS	1	0.881	0.937	6.944	1.603	1.603	0.000	0.000	0.000	0.000
36	B	305	GLU	-1	-0.717	-0.816	1.510	-34.955	-48.797	31.548	-12.760	-4.947	-0.101
37	B	306	LEU	0	0.001	0.017	5.775	0.853	0.853	0.000	0.000	0.000	0.000
38	B	307	VAL	0	-0.007	-0.004	8.291	0.301	0.301	0.000	0.000	0.000	0.000
39	B	308	HIS	0	-0.021	-0.019	8.527	0.312	0.312	0.000	0.000	0.000	0.000
40	B	309	MET	0	-0.028	0.012	6.983	0.276	0.276	0.000	0.000	0.000	0.000
41	B	310	ILE	0	0.021	0.006	9.904	0.183	0.183	0.000	0.000	0.000	0.000
42	B	311	SER	0	-0.012	-0.010	13.125	0.109	0.109	0.000	0.000	0.000	0.000
43	B	312	TRP	0	0.007	0.019	11.561	0.065	0.065	0.000	0.000	0.000	0.000
44	B	313	ALA	0	0.045	0.017	13.488	0.072	0.072	0.000	0.000	0.000	0.000
45	B	314	LYS	1	0.787	0.884	15.209	0.309	0.309	0.000	0.000	0.000	0.000
46	B	315	LYS	1	0.881	0.947	15.875	0.372	0.372	0.000	0.000	0.000	0.000
47	B	316	ILE	0	-0.003	0.013	15.085	0.033	0.033	0.000	0.000	0.000	0.000
48	B	317	PRO	0	0.003	-0.012	19.217	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	318	GLY	0	0.037	0.018	22.936	0.007	0.007	0.000	0.000	0.000	0.000
50	B	319	PHE	0	0.010	0.004	17.370	0.001	0.001	0.000	0.000	0.000	0.000
51	B	320	VAL	0	0.004	-0.011	21.264	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	321	GLU	-1	-0.902	-0.931	23.151	-0.073	-0.073	0.000	0.000	0.000	0.000
53	B	322	LEU	0	-0.042	-0.008	21.432	0.011	0.011	0.000	0.000	0.000	0.000
54	B	323	SER	0	0.013	0.001	25.253	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	324	LEU	0	0.031	0.024	22.154	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	325	PHE	0	0.047	-0.001	22.360	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	326	ASP	-1	-0.804	-0.853	21.849	-0.099	-0.099	0.000	0.000	0.000	0.000
58	B	327	GLN	0	-0.043	-0.026	19.565	-0.022	-0.022	0.000	0.000	0.000	0.000
59	B	328	VAL	0	-0.013	-0.010	17.914	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	329	ARG	1	0.899	0.941	16.789	0.101	0.101	0.000	0.000	0.000	0.000
61	B	330	LEU	0	-0.027	-0.007	16.594	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	331	LEU	0	0.001	0.015	12.603	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	332	GLU	-1	-0.905	-0.979	12.215	-0.191	-0.191	0.000	0.000	0.000	0.000
64	B	333	SER	0	-0.088	-0.043	12.115	-0.017	-0.017	0.000	0.000	0.000	0.000
65	B	334	SER	0	-0.030	-0.028	11.584	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	335	TRP	0	0.025	0.000	4.127	-0.356	0.001	0.000	-0.013	-0.344	0.000
67	B	336	MET	0	0.028	0.022	2.884	-2.838	-1.697	2.749	-0.692	-3.197	-0.004
68	B	337	GLU	-1	-0.784	-0.874	5.216	0.194	0.194	0.000	0.000	0.000	0.000
69	B	338	VAL	0	-0.025	-0.014	6.578	0.248	0.248	0.000	0.000	0.000	0.000
70	B	339	LEU	0	-0.020	0.001	2.735	-3.399	-0.399	2.631	-1.485	-4.146	0.012
71	B	340	MET	0	-0.021	0.001	2.604	-2.629	1.231	1.899	-1.557	-4.202	-0.009
72	B	341	MET	0	-0.005	0.007	3.408	0.649	0.622	0.006	0.181	-0.160	0.000
73	B	342	GLY	0	0.019	0.008	5.431	-0.142	-0.142	0.000	0.000	0.000	0.000
74	B	343	LEU	0	-0.009	0.007	2.468	-2.986	-1.089	2.437	-0.941	-3.394	0.008
75	B	344	MET	0	-0.019	0.000	4.427	-0.731	-0.575	0.000	-0.024	-0.132	0.000
76	B	345	TRP	0	-0.004	0.003	7.321	-0.193	-0.193	0.000	0.000	0.000	0.000
77	B	346	ARG	1	0.776	0.871	2.585	1.507	2.368	0.212	-0.339	-0.734	0.001
78	B	347	SER	0	0.016	-0.008	7.484	-0.069	-0.069	0.000	0.000	0.000	0.000
79	B	348	ILE	0	0.006	0.023	10.158	-0.060	-0.060	0.000	0.000	0.000	0.000
80	B	349	ASP	-1	-0.925	-0.963	12.917	0.466	0.466	0.000	0.000	0.000	0.000
81	B	350	HIS	1	0.800	0.899	12.443	-0.776	-0.776	0.000	0.000	0.000	0.000
82	B	351	PRO	0	0.046	0.010	13.723	0.179	0.179	0.000	0.000	0.000	0.000
83	B	352	GLY	0	-0.009	0.001	14.022	-0.073	-0.073	0.000	0.000	0.000	0.000
84	B	353	LYS	1	0.783	0.875	11.859	-0.826	-0.826	0.000	0.000	0.000	0.000
85	B	354	LEU	0	-0.010	0.002	5.190	0.096	0.204	-0.001	-0.001	-0.106	0.000
86	B	355	ILE	0	-0.030	-0.015	8.304	-0.231	-0.231	0.000	0.000	0.000	0.000
87	B	356	PHE	0	0.050	0.020	2.756	-5.019	-1.645	2.924	-1.225	-5.073	0.016
88	B	357	ALA	0	0.025	0.010	4.754	-2.175	-2.086	-0.001	-0.006	-0.082	0.000
89	B	358	PRO	0	-0.036	-0.027	7.493	0.437	0.437	0.000	0.000	0.000	0.000
90	B	359	ASP	-1	-0.911	-0.948	11.078	0.072	0.072	0.000	0.000	0.000	0.000
91	B	360	LEU	0	-0.041	-0.004	6.164	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	361	VAL	0	-0.015	-0.014	8.796	0.294	0.294	0.000	0.000	0.000	0.000
93	B	362	LEU	0	0.012	0.015	6.878	-0.028	-0.028	0.000	0.000	0.000	0.000
94	B	363	ASP	-1	-0.788	-0.886	10.496	1.142	1.142	0.000	0.000	0.000	0.000
95	B	364	ARG	1	0.813	0.873	10.083	-0.808	-0.808	0.000	0.000	0.000	0.000
96	B	365	ASP	-1	-0.875	-0.966	10.663	0.889	0.889	0.000	0.000	0.000	0.000
97	B	366	GLU	-1	-0.822	-0.903	10.675	0.924	0.924	0.000	0.000	0.000	0.000
98	B	367	GLY	0	0.017	0.014	8.520	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	368	LYS	1	0.837	0.915	9.306	-0.965	-0.965	0.000	0.000	0.000	0.000
100	B	369	SER	0	-0.076	-0.040	10.806	-0.205	-0.205	0.000	0.000	0.000	0.000
101	B	370	VAL	0	0.006	-0.005	4.711	-0.172	-0.074	-0.001	-0.004	-0.093	0.000
102	B	371	GLU	-1	-0.900	-0.946	7.995	-0.784	-0.784	0.000	0.000	0.000	0.000
103	B	372	GLY	0	0.024	0.007	6.416	-0.954	-0.954	0.000	0.000	0.000	0.000
104	B	373	ILE	0	-0.015	0.006	3.504	-1.484	-0.105	0.159	-0.369	-1.169	0.003
105	B	374	LEU	0	0.000	-0.006	5.979	1.850	1.850	0.000	0.000	0.000	0.000
106	B	375	GLU	-1	-0.865	-0.930	7.809	-0.448	-0.448	0.000	0.000	0.000	0.000
107	B	376	ILE	0	0.014	-0.003	3.094	-0.830	0.333	0.158	-0.286	-1.035	0.001
108	B	377	PHE	0	0.013	-0.005	3.665	0.191	0.864	0.017	-0.141	-0.549	0.001
109	B	378	ASP	-1	-0.753	-0.834	6.385	0.877	0.877	0.000	0.000	0.000	0.000
110	B	379	MET	0	-0.024	-0.006	7.928	-0.214	-0.214	0.000	0.000	0.000	0.000
111	B	380	LEU	0	0.022	0.022	2.967	-1.494	-0.612	0.372	-0.287	-0.968	0.004
112	B	381	LEU	0	0.026	0.029	7.637	-0.634	-0.634	0.000	0.000	0.000	0.000
113	B	382	ALA	0	0.002	0.016	10.469	-0.339	-0.339	0.000	0.000	0.000	0.000
114	B	383	THR	0	-0.014	-0.028	10.155	-0.289	-0.289	0.000	0.000	0.000	0.000
115	B	384	THR	0	-0.032	-0.037	9.304	-0.174	-0.174	0.000	0.000	0.000	0.000
116	B	385	SER	0	-0.039	-0.032	11.426	-0.201	-0.201	0.000	0.000	0.000	0.000
117	B	386	ARG	1	0.942	0.984	15.112	-0.516	-0.516	0.000	0.000	0.000	0.000
118	B	387	PHE	0	0.046	0.001	10.856	-0.117	-0.117	0.000	0.000	0.000	0.000
119	B	388	ARG	1	0.854	0.931	13.636	-1.012	-1.012	0.000	0.000	0.000	0.000
120	B	389	GLU	-1	-0.947	-0.977	16.759	0.460	0.460	0.000	0.000	0.000	0.000
121	B	390	LEU	0	-0.053	-0.021	17.606	-0.062	-0.062	0.000	0.000	0.000	0.000
122	B	391	LYS	1	0.922	0.968	19.142	-0.336	-0.336	0.000	0.000	0.000	0.000
123	B	392	LEU	0	-0.004	0.023	13.245	-0.050	-0.050	0.000	0.000	0.000	0.000
124	B	393	GLN	0	-0.035	-0.033	17.358	-0.017	-0.017	0.000	0.000	0.000	0.000
125	B	394	HIS	0	0.073	0.030	14.069	0.052	0.052	0.000	0.000	0.000	0.000
126	B	395	LYS	1	0.963	0.974	16.483	-0.070	-0.070	0.000	0.000	0.000	0.000
127	B	396	GLU	-1	-0.733	-0.829	17.803	0.233	0.233	0.000	0.000	0.000	0.000
128	B	397	TYR	0	-0.005	-0.020	9.352	0.033	0.033	0.000	0.000	0.000	0.000
129	B	398	LEU	0	-0.019	0.008	13.545	0.002	0.002	0.000	0.000	0.000	0.000
130	B	399	CYS	0	-0.022	-0.006	15.227	-0.034	-0.034	0.000	0.000	0.000	0.000
131	B	400	VAL	0	0.005	0.000	12.351	-0.020	-0.020	0.000	0.000	0.000	0.000
132	B	401	LYS	1	0.808	0.886	8.518	0.035	0.035	0.000	0.000	0.000	0.000
133	B	402	ALA	0	0.025	0.011	12.117	-0.047	-0.047	0.000	0.000	0.000	0.000
134	B	403	MET	0	-0.029	-0.024	15.156	-0.023	-0.023	0.000	0.000	0.000	0.000
135	B	404	ILE	0	-0.026	-0.004	9.921	-0.019	-0.019	0.000	0.000	0.000	0.000
136	B	405	LEU	0	0.016	0.016	13.161	-0.035	-0.035	0.000	0.000	0.000	0.000
137	B	406	LEU	0	-0.003	0.011	14.069	-0.023	-0.023	0.000	0.000	0.000	0.000
138	B	407	ASN	0	-0.003	-0.013	16.985	-0.022	-0.022	0.000	0.000	0.000	0.000
139	B	408	SER	0	-0.030	-0.009	14.303	-0.013	-0.013	0.000	0.000	0.000	0.000
140	B	409	SER	0	-0.020	0.006	16.290	-0.029	-0.029	0.000	0.000	0.000	0.000
141	B	421	ASP	-1	-0.774	-0.890	31.496	-0.058	-0.058	0.000	0.000	0.000	0.000
142	B	422	SER	0	-0.006	-0.022	26.350	0.001	0.001	0.000	0.000	0.000	0.000
143	B	423	SER	0	0.000	0.008	27.107	0.002	0.002	0.000	0.000	0.000	0.000
144	B	424	ARG	1	0.882	0.904	27.595	0.048	0.048	0.000	0.000	0.000	0.000
145	B	425	LYS	1	0.869	0.936	27.015	0.075	0.075	0.000	0.000	0.000	0.000
146	B	426	LEU	0	0.024	0.020	20.808	0.003	0.003	0.000	0.000	0.000	0.000
147	B	427	ALA	0	0.006	0.005	24.002	0.008	0.008	0.000	0.000	0.000	0.000
148	B	428	HIS	0	-0.014	-0.007	26.142	0.011	0.011	0.000	0.000	0.000	0.000
149	B	429	LEU	0	0.000	0.006	21.249	0.008	0.008	0.000	0.000	0.000	0.000
150	B	430	LEU	0	0.025	0.010	19.634	0.009	0.009	0.000	0.000	0.000	0.000
151	B	431	ASN	0	0.014	0.012	22.437	0.020	0.020	0.000	0.000	0.000	0.000
152	B	432	ALA	0	0.011	0.015	24.923	0.010	0.010	0.000	0.000	0.000	0.000
153	B	433	VAL	0	0.006	-0.007	18.357	0.007	0.007	0.000	0.000	0.000	0.000
154	B	434	THR	0	-0.023	-0.025	21.380	0.024	0.024	0.000	0.000	0.000	0.000
155	B	435	ASP	-1	-0.946	-0.972	22.890	0.046	0.046	0.000	0.000	0.000	0.000
156	B	436	ALA	0	0.008	-0.001	22.407	0.007	0.007	0.000	0.000	0.000	0.000
157	B	437	LEU	0	0.005	0.006	18.805	0.011	0.011	0.000	0.000	0.000	0.000
158	B	438	VAL	0	0.006	0.002	22.179	0.013	0.013	0.000	0.000	0.000	0.000
159	B	439	TRP	0	-0.009	-0.001	25.084	0.005	0.005	0.000	0.000	0.000	0.000
160	B	440	VAL	0	-0.032	-0.023	21.401	0.001	0.001	0.000	0.000	0.000	0.000
161	B	441	ILE	0	-0.017	0.000	21.829	0.007	0.007	0.000	0.000	0.000	0.000
162	B	442	ALA	0	-0.003	0.019	25.259	0.002	0.002	0.000	0.000	0.000	0.000
163	B	443	LYS	1	0.803	0.917	26.970	-0.059	-0.059	0.000	0.000	0.000	0.000
164	B	444	SER	0	-0.061	-0.045	26.052	0.003	0.003	0.000	0.000	0.000	0.000
165	B	445	GLY	0	0.001	0.003	28.111	0.003	0.003	0.000	0.000	0.000	0.000
166	B	446	ILE	0	-0.022	0.006	26.945	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	447	SER	0	0.051	0.017	31.130	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	448	SER	0	0.065	0.024	31.624	0.008	0.008	0.000	0.000	0.000	0.000
169	B	449	GLN	0	0.056	0.036	31.358	0.008	0.008	0.000	0.000	0.000	0.000
170	B	450	GLN	0	0.027	-0.006	29.223	0.016	0.016	0.000	0.000	0.000	0.000
171	B	451	GLN	0	-0.029	-0.019	27.282	0.011	0.011	0.000	0.000	0.000	0.000
172	B	452	SER	0	0.008	0.005	26.263	0.007	0.007	0.000	0.000	0.000	0.000
173	B	453	MET	0	-0.022	-0.013	26.236	0.004	0.004	0.000	0.000	0.000	0.000
174	B	454	ARG	1	0.758	0.851	20.555	-0.239	-0.239	0.000	0.000	0.000	0.000
175	B	455	LEU	0	0.040	0.017	21.700	0.025	0.025	0.000	0.000	0.000	0.000
176	B	456	ALA	0	0.018	0.007	21.390	0.012	0.012	0.000	0.000	0.000	0.000
177	B	457	ASN	0	-0.028	-0.034	20.843	0.035	0.035	0.000	0.000	0.000	0.000
178	B	458	LEU	0	0.002	0.008	16.733	0.041	0.041	0.000	0.000	0.000	0.000
179	B	459	LEU	0	0.007	-0.007	16.691	0.031	0.031	0.000	0.000	0.000	0.000
180	B	460	MET	0	-0.006	0.001	17.676	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	461	LEU	0	0.011	0.021	13.995	0.001	0.001	0.000	0.000	0.000	0.000
182	B	462	LEU	0	0.013	0.014	12.747	0.071	0.071	0.000	0.000	0.000	0.000
183	B	463	SER	0	-0.054	-0.030	13.004	-0.016	-0.016	0.000	0.000	0.000	0.000
184	B	464	HIS	0	0.006	-0.001	12.792	-0.016	-0.016	0.000	0.000	0.000	0.000
185	B	465	VAL	0	-0.004	-0.008	7.468	0.093	0.093	0.000	0.000	0.000	0.000
186	B	466	ARG	1	0.830	0.896	8.707	0.022	0.022	0.000	0.000	0.000	0.000
187	B	467	HIS	0	0.000	0.004	10.146	-0.198	-0.198	0.000	0.000	0.000	0.000
188	B	468	ALA	0	0.046	0.014	7.012	-0.231	-0.231	0.000	0.000	0.000	0.000
189	B	469	SER	0	0.013	-0.003	5.632	-0.609	-0.609	0.000	0.000	0.000	0.000
190	B	470	ASN	0	-0.016	-0.018	6.094	-0.420	-0.420	0.000	0.000	0.000	0.000
191	B	471	LYS	1	0.857	0.939	6.904	1.088	1.088	0.000	0.000	0.000	0.000
192	B	472	GLY	0	0.034	0.008	2.838	-2.059	-1.496	0.383	-0.394	-0.551	0.000
193	B	473	MET	0	-0.003	0.002	3.016	-2.046	-0.873	0.680	-0.358	-1.494	-0.006
194	B	474	GLU	-1	-0.880	-0.942	5.829	-1.143	-1.143	0.000	0.000	0.000	0.000
195	B	475	HIS	0	-0.004	0.020	1.728	-24.184	-32.670	22.287	-7.877	-5.925	-0.063
196	B	476	LEU	0	0.026	0.014	2.240	-3.284	0.378	3.944	-1.765	-5.841	0.012
197	B	477	LEU	0	0.031	0.006	3.456	0.357	0.273	0.106	0.456	-0.477	0.002
198	B	478	ASN	0	-0.024	0.002	5.937	0.668	0.668	0.000	0.000	0.000	0.000
199	B	479	MET	0	0.022	0.011	3.159	-0.204	0.675	0.070	-0.288	-0.661	0.002
200	B	480	LYS	1	0.902	0.961	5.658	0.035	0.106	-0.001	-0.001	-0.070	0.000
201	B	481	SER	0	-0.052	-0.040	8.023	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	482	LYS	1	0.878	0.943	7.987	1.024	1.024	0.000	0.000	0.000	0.000
203	B	483	ASN	0	-0.075	-0.036	10.500	0.028	0.028	0.000	0.000	0.000	0.000
204	B	484	VAL	0	0.043	0.026	7.224	0.023	0.023	0.000	0.000	0.000	0.000
205	B	485	VAL	0	-0.067	-0.015	5.179	0.183	0.183	0.000	0.000	0.000	0.000
206	B	486	PRO	0	-0.005	-0.002	6.953	-0.196	-0.196	0.000	0.000	0.000	0.000
207	B	487	VAL	0	-0.008	-0.004	9.268	0.078	0.078	0.000	0.000	0.000	0.000
208	B	488	TYR	0	0.017	-0.003	8.095	-0.134	-0.134	0.000	0.000	0.000	0.000
209	B	489	ASP	-1	-0.847	-0.915	11.061	-0.188	-0.188	0.000	0.000	0.000	0.000
210	B	490	LEU	0	-0.010	-0.004	11.104	0.053	0.053	0.000	0.000	0.000	0.000
211	B	491	LEU	0	0.025	0.003	4.283	-0.271	0.057	0.009	-0.056	-0.280	0.000
212	B	492	LEU	0	-0.028	-0.012	8.460	0.166	0.166	0.000	0.000	0.000	0.000
213	B	493	GLU	-1	-0.773	-0.861	10.697	-0.224	-0.224	0.000	0.000	0.000	0.000
214	B	494	MET	0	0.009	-0.011	9.386	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	495	LEU	0	-0.025	0.003	6.828	0.009	0.009	0.000	0.000	0.000	0.000
216	B	496	ASN	0	-0.043	-0.027	10.038	-0.057	-0.057	0.000	0.000	0.000	0.000
217	B	497	ALA	0	-0.031	0.011	12.757	-0.040	-0.040	0.000	0.000	0.000	0.000
218	D	604	HIS	0	-0.006	-0.021	17.610	0.003	0.003	0.000	0.000	0.000	0.000
219	D	605	LYS	1	0.819	0.895	15.075	0.292	0.292	0.000	0.000	0.000	0.000
220	D	606	LEU	0	0.023	0.006	14.812	-0.038	-0.038	0.000	0.000	0.000	0.000
221	D	607	VAL	0	0.035	0.008	17.143	-0.003	-0.003	0.000	0.000	0.000	0.000
222	D	608	GLN	0	0.001	0.009	19.833	-0.015	-0.015	0.000	0.000	0.000	0.000
223	D	609	LEU	0	0.012	0.010	14.354	0.001	0.001	0.000	0.000	0.000	0.000
224	D	610	LEU	0	-0.006	-0.002	17.503	-0.007	-0.007	0.000	0.000	0.000	0.000
225	D	611	THR	0	-0.084	-0.057	19.652	0.018	0.018	0.000	0.000	0.000	0.000
226	D	612	THR	0	-0.001	0.010	22.130	0.019	0.019	0.000	0.000	0.000	0.000
227	D	613	THR	0	-0.013	0.006	18.576	-0.012	-0.012	0.000	0.000	0.000	0.000
229	W	7	HOH	0	-0.022	-0.018	2.486	-2.556	-1.601	0.906	-0.803	-1.057	0.007

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #228(F:1:DRG)