FMO DATABASE

FMODB ID: GNVY1

Calculation Name: 3D3K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3K

Chain ID: A

ChEMBL ID:

UniProt ID: Q96F86

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3036223.165545
FMO2-HF: Nuclear repulsion	2942620.969518
FMO2-HF: Total energy	-93602.196026
FMO2-MP2: Total energy	-93873.069595

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:258:TYR)

Summations of interaction energy for fragment #1(A:258:TYR)

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.
-29.595	-25.291	14.513	-6.558	-12.258	0.015

Interaction energy analysis for fragmet #1(A:258:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.015

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].
3	A	260	ARG	1	0.920	0.963	1.924	-19.364	-19.994	12.983	-4.192	-8.161	0.037
4	A	261	ILE	0	-0.003	0.009	5.971	-0.414	-0.249	-0.001	-0.008	-0.155	0.000
5	A	262	ILE	0	-0.028	-0.005	7.465	-0.430	-0.430	0.000	0.000	0.000	0.000
6	A	263	VAL	0	0.008	0.004	10.760	0.117	0.117	0.000	0.000	0.000	0.000
7	A	264	PRO	0	-0.004	0.000	14.236	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	265	HIS	0	-0.009	-0.014	15.762	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	266	ASN	0	-0.004	-0.001	15.267	0.002	0.002	0.000	0.000	0.000	0.000
10	A	267	VAL	0	0.041	0.003	16.395	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	268	SER	0	-0.039	-0.015	14.926	0.060	0.060	0.000	0.000	0.000	0.000
12	A	269	LYS	1	0.937	0.995	14.495	0.439	0.439	0.000	0.000	0.000	0.000
13	A	270	GLU	-1	-0.841	-0.896	8.932	-1.187	-1.187	0.000	0.000	0.000	0.000
14	A	271	PHE	0	-0.005	0.009	10.099	0.042	0.042	0.000	0.000	0.000	0.000
15	A	272	CYS	0	-0.051	-0.019	5.732	-0.354	-0.354	0.000	0.000	0.000	0.000
16	A	273	THR	0	0.047	0.020	6.353	0.233	0.233	0.000	0.000	0.000	0.000
17	A	274	ASP	-1	-0.821	-0.919	7.676	-0.714	-0.714	0.000	0.000	0.000	0.000
18	A	275	SER	0	-0.083	-0.038	6.945	-0.184	-0.184	0.000	0.000	0.000	0.000
19	A	276	GLY	0	0.029	0.015	4.259	0.038	0.212	-0.001	-0.040	-0.133	0.000
20	A	277	LEU	0	-0.074	-0.028	2.508	-9.157	-5.361	1.467	-2.177	-3.086	-0.021
21	A	278	VAL	0	0.006	0.000	3.114	0.163	0.956	0.066	-0.137	-0.723	-0.001
22	A	279	VAL	0	-0.011	-0.014	5.049	1.022	1.028	-0.001	-0.004	0.000	0.000
23	A	280	PRO	0	-0.004	0.009	8.655	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.042	-0.027	11.192	0.160	0.160	0.000	0.000	0.000	0.000
25	A	282	ILE	0	-0.011	-0.004	14.844	0.019	0.019	0.000	0.000	0.000	0.000
26	A	283	SER	0	0.030	0.003	17.553	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	284	TYR	0	0.076	0.021	21.172	0.025	0.025	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.873	-0.948	23.987	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	286	LEU	0	-0.029	-0.012	18.249	0.021	0.021	0.000	0.000	0.000	0.000
30	A	287	HIS	0	-0.008	-0.012	19.527	0.035	0.035	0.000	0.000	0.000	0.000
31	A	288	LYS	1	0.997	0.995	22.102	0.000	0.000	0.000	0.000	0.000	0.000
32	A	289	LYS	1	0.918	0.962	23.540	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	290	LEU	0	0.009	0.003	18.976	0.018	0.018	0.000	0.000	0.000	0.000
34	A	291	LEU	0	0.016	-0.002	22.858	0.027	0.027	0.000	0.000	0.000	0.000
35	A	292	SER	0	-0.021	0.016	25.183	0.006	0.006	0.000	0.000	0.000	0.000
36	A	293	VAL	0	-0.013	-0.014	23.682	0.001	0.001	0.000	0.000	0.000	0.000
37	A	294	ALA	0	0.004	-0.007	23.353	0.013	0.013	0.000	0.000	0.000	0.000
38	A	295	GLU	-1	-0.911	-0.958	24.997	0.117	0.117	0.000	0.000	0.000	0.000
39	A	296	LYS	1	0.846	0.936	27.719	-0.175	-0.175	0.000	0.000	0.000	0.000
40	A	297	HIS	0	-0.081	-0.043	24.481	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	298	GLY	0	0.017	0.018	27.618	0.013	0.013	0.000	0.000	0.000	0.000
42	A	299	LEU	0	-0.059	-0.018	23.238	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	300	THR	0	0.046	0.005	27.373	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	301	LEU	0	0.058	0.013	29.447	0.006	0.006	0.000	0.000	0.000	0.000
45	A	302	GLU	-1	-0.902	-0.950	30.726	0.114	0.114	0.000	0.000	0.000	0.000
46	A	303	ARG	1	0.954	0.991	28.263	-0.191	-0.191	0.000	0.000	0.000	0.000
47	A	304	ARG	1	0.886	0.946	24.966	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	305	LEU	0	-0.013	0.015	27.384	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.770	-0.833	30.042	0.098	0.098	0.000	0.000	0.000	0.000
50	A	307	MET	0	-0.045	-0.017	20.736	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	308	THR	0	-0.010	-0.042	24.773	0.002	0.002	0.000	0.000	0.000	0.000
52	A	309	GLY	0	0.034	0.025	26.134	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	310	VAL	0	0.009	0.009	26.256	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	311	CYS	0	-0.037	-0.017	22.475	0.004	0.004	0.000	0.000	0.000	0.000
55	A	312	ALA	0	0.012	-0.003	23.993	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	313	SER	0	0.002	-0.005	25.446	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	314	GLN	0	0.021	0.008	23.974	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	315	MET	0	-0.039	-0.002	21.109	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	316	ALA	0	0.012	-0.012	24.097	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	317	LEU	0	0.021	-0.001	27.381	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.040	-0.013	23.022	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	319	LEU	0	-0.098	-0.048	23.439	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	320	LEU	0	-0.038	-0.011	26.931	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.032	-0.003	28.921	0.001	0.001	0.000	0.000	0.000	0.000
65	A	322	GLY	0	-0.020	-0.002	29.447	0.005	0.005	0.000	0.000	0.000	0.000
66	A	323	PRO	0	-0.013	-0.001	30.806	0.007	0.007	0.000	0.000	0.000	0.000
67	A	333	GLN	0	-0.030	-0.035	41.778	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	334	ARG	1	0.910	0.970	39.574	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	335	PRO	0	0.047	0.042	35.132	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	336	THR	0	-0.015	-0.022	37.485	0.006	0.006	0.000	0.000	0.000	0.000
71	A	337	VAL	0	0.013	-0.007	32.863	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	338	ALA	0	-0.007	0.012	35.770	0.004	0.004	0.000	0.000	0.000	0.000
73	A	339	LEU	0	-0.004	-0.012	32.496	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	340	LEU	0	-0.002	0.004	34.331	0.002	0.002	0.000	0.000	0.000	0.000
75	A	341	CYS	0	-0.031	0.008	34.186	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	342	GLY	0	0.047	0.011	35.007	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	343	PRO	0	-0.038	-0.007	36.611	0.006	0.006	0.000	0.000	0.000	0.000
78	A	344	HIS	0	-0.027	-0.028	33.230	0.007	0.007	0.000	0.000	0.000	0.000
79	A	345	VAL	0	0.052	0.008	30.846	0.002	0.002	0.000	0.000	0.000	0.000
80	A	346	LYS	1	0.924	0.961	26.680	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	347	GLY	0	0.044	0.026	30.921	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	348	ALA	0	-0.015	-0.016	33.681	0.002	0.002	0.000	0.000	0.000	0.000
83	A	349	GLN	0	-0.049	-0.028	26.726	0.021	0.021	0.000	0.000	0.000	0.000
84	A	350	GLY	0	0.072	0.019	30.669	0.003	0.003	0.000	0.000	0.000	0.000
85	A	351	ILE	0	-0.040	-0.014	31.997	0.001	0.001	0.000	0.000	0.000	0.000
86	A	352	SER	0	0.020	0.022	31.343	0.002	0.002	0.000	0.000	0.000	0.000
87	A	353	CYS	0	-0.070	-0.029	28.940	0.004	0.004	0.000	0.000	0.000	0.000
88	A	354	GLY	0	0.023	0.003	31.206	0.000	0.000	0.000	0.000	0.000	0.000
89	A	355	ARG	1	0.827	0.871	34.140	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	356	HIS	0	-0.030	-0.003	31.683	0.000	0.000	0.000	0.000	0.000	0.000
91	A	357	LEU	0	-0.013	-0.015	30.402	0.001	0.001	0.000	0.000	0.000	0.000
92	A	358	ALA	0	-0.016	0.004	33.963	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	359	ASN	0	-0.028	-0.025	35.571	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	360	HIS	0	-0.097	-0.038	32.581	0.009	0.009	0.000	0.000	0.000	0.000
95	A	361	ASP	-1	-0.932	-0.953	36.062	0.039	0.039	0.000	0.000	0.000	0.000
96	A	362	VAL	0	-0.016	-0.006	33.808	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	363	GLN	0	-0.018	-0.014	37.301	0.003	0.003	0.000	0.000	0.000	0.000
98	A	364	VAL	0	-0.002	0.004	36.140	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	365	ILE	0	-0.004	0.001	38.741	0.001	0.001	0.000	0.000	0.000	0.000
100	A	366	LEU	0	-0.007	-0.008	36.973	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	367	PHE	0	-0.005	-0.011	38.828	0.000	0.000	0.000	0.000	0.000	0.000
102	A	368	LEU	0	-0.011	-0.009	38.704	0.001	0.001	0.000	0.000	0.000	0.000
103	A	369	PRO	0	-0.025	0.019	40.200	0.001	0.001	0.000	0.000	0.000	0.000
104	A	370	ASN	0	0.053	-0.003	43.363	0.003	0.003	0.000	0.000	0.000	0.000
105	A	371	PHE	0	-0.071	-0.030	42.004	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	372	VAL	0	0.032	0.007	46.105	0.002	0.002	0.000	0.000	0.000	0.000
107	A	373	LYS	1	0.911	0.962	44.160	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	374	MET	0	0.046	0.024	43.725	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	375	LEU	0	0.038	0.016	36.742	0.001	0.001	0.000	0.000	0.000	0.000
110	A	376	GLU	-1	-0.913	-0.949	39.424	0.065	0.065	0.000	0.000	0.000	0.000
111	A	377	SER	0	0.024	0.010	35.237	0.000	0.000	0.000	0.000	0.000	0.000
112	A	378	ILE	0	0.023	0.017	36.839	0.001	0.001	0.000	0.000	0.000	0.000
113	A	379	THR	0	-0.023	-0.014	38.887	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	380	ASN	0	0.008	-0.007	38.358	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	381	GLU	-1	-0.812	-0.927	34.260	0.074	0.074	0.000	0.000	0.000	0.000
116	A	382	LEU	0	-0.010	-0.008	38.131	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	383	SER	0	-0.050	-0.004	41.170	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	384	LEU	0	0.017	0.002	37.475	0.000	0.000	0.000	0.000	0.000	0.000
119	A	385	PHE	0	0.031	0.007	38.054	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	386	SER	0	-0.041	-0.015	40.555	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	387	LYS	1	0.848	0.936	43.322	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	388	THR	0	-0.021	0.000	39.298	0.001	0.001	0.000	0.000	0.000	0.000
123	A	389	GLN	0	0.009	-0.001	41.858	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	390	GLY	0	-0.014	-0.001	41.140	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	391	GLN	0	-0.005	0.004	41.993	0.000	0.000	0.000	0.000	0.000	0.000
126	A	392	GLN	0	0.020	0.005	42.258	0.001	0.001	0.000	0.000	0.000	0.000
127	A	393	VAL	0	-0.017	-0.005	42.901	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	394	SER	0	0.042	0.014	43.554	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	395	SER	0	-0.019	-0.011	45.582	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	396	LEU	0	0.016	-0.005	40.964	0.001	0.001	0.000	0.000	0.000	0.000
131	A	397	LYS	1	0.875	0.930	44.391	0.022	0.022	0.000	0.000	0.000	0.000
132	A	398	ASP	-1	-0.862	-0.917	46.443	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	399	LEU	0	-0.088	-0.026	40.132	0.002	0.002	0.000	0.000	0.000	0.000
134	A	400	PRO	0	0.010	0.003	41.308	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	401	THR	0	0.003	-0.002	43.209	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	402	SER	0	-0.020	-0.005	43.047	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	403	PRO	0	-0.025	-0.017	38.092	0.002	0.002	0.000	0.000	0.000	0.000
138	A	404	VAL	0	-0.053	-0.011	35.708	0.003	0.003	0.000	0.000	0.000	0.000
139	A	405	ASP	-1	-0.822	-0.909	34.160	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	406	LEU	0	-0.067	-0.039	28.595	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	407	VAL	0	0.019	0.017	31.992	0.008	0.008	0.000	0.000	0.000	0.000
142	A	408	ILE	0	-0.001	-0.004	29.046	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	409	ASN	0	0.011	-0.002	29.531	0.014	0.014	0.000	0.000	0.000	0.000
144	A	410	CYS	0	-0.003	0.009	29.338	0.000	0.000	0.000	0.000	0.000	0.000
145	A	411	LEU	0	0.041	0.011	31.260	0.008	0.008	0.000	0.000	0.000	0.000
146	A	412	ASP	-1	-0.718	-0.855	30.734	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	413	CYS	0	-0.039	-0.015	30.764	0.007	0.007	0.000	0.000	0.000	0.000
148	A	414	PRO	0	-0.013	-0.010	28.078	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	415	GLU	-1	-0.943	-0.977	30.396	0.016	0.016	0.000	0.000	0.000	0.000
150	A	416	ASN	0	-0.067	-0.024	33.480	0.004	0.004	0.000	0.000	0.000	0.000
151	A	417	VAL	0	0.075	0.031	35.139	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	418	PHE	0	0.016	0.005	36.094	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	419	LEU	0	-0.053	-0.027	35.077	0.002	0.002	0.000	0.000	0.000	0.000
154	A	420	ARG	1	0.882	0.935	29.650	0.074	0.074	0.000	0.000	0.000	0.000
155	A	421	ASP	-1	-0.879	-0.922	37.282	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	422	GLN	0	-0.086	-0.035	40.666	0.002	0.002	0.000	0.000	0.000	0.000
157	A	423	PRO	0	0.016	-0.007	41.841	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	424	TRP	0	0.030	0.001	37.669	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	425	TYR	0	0.021	0.030	33.460	0.002	0.002	0.000	0.000	0.000	0.000
160	A	426	LYS	1	0.990	0.986	38.831	0.046	0.046	0.000	0.000	0.000	0.000
161	A	427	ALA	0	-0.018	-0.005	40.367	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	428	ALA	0	0.026	0.010	38.336	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	429	VAL	0	0.040	0.020	34.934	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	430	ALA	0	-0.031	-0.013	37.076	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	431	TRP	0	-0.009	-0.017	37.262	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	432	ALA	0	0.029	0.003	34.480	0.000	0.000	0.000	0.000	0.000	0.000
167	A	433	ASN	0	-0.005	-0.002	34.731	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	434	GLN	0	-0.094	-0.045	36.716	0.001	0.001	0.000	0.000	0.000	0.000
169	A	435	ASN	0	0.015	0.019	37.419	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	436	ARG	1	0.925	0.951	36.166	0.067	0.067	0.000	0.000	0.000	0.000
171	A	437	ALA	0	0.018	0.041	34.136	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	438	PRO	0	-0.043	-0.013	28.853	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	439	VAL	0	0.063	0.024	28.810	0.011	0.011	0.000	0.000	0.000	0.000
174	A	440	LEU	0	-0.009	0.004	23.892	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	441	SER	0	0.027	0.007	25.437	0.017	0.017	0.000	0.000	0.000	0.000
176	A	442	ILE	0	0.011	-0.009	24.472	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	443	ASP	-1	-0.892	-0.946	23.392	0.006	0.006	0.000	0.000	0.000	0.000
178	A	444	PRO	0	-0.002	0.014	22.873	0.007	0.007	0.000	0.000	0.000	0.000
179	A	445	PRO	0	-0.034	-0.036	24.430	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	446	VAL	0	-0.002	-0.009	22.133	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	447	HIS	0	0.039	0.036	24.729	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	448	GLU	-1	-0.935	-1.029	27.909	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	449	VAL	0	0.067	0.059	25.392	0.001	0.001	0.000	0.000	0.000	0.000
184	A	450	GLU	-1	-0.858	-0.940	24.447	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	451	GLN	0	-0.130	-0.072	28.649	0.010	0.010	0.000	0.000	0.000	0.000
186	A	452	GLY	0	-0.020	0.000	31.402	0.009	0.009	0.000	0.000	0.000	0.000
187	A	453	ILE	0	-0.062	-0.029	30.330	0.002	0.002	0.000	0.000	0.000	0.000
188	A	454	ASP	-1	-0.831	-0.895	28.315	-0.148	-0.148	0.000	0.000	0.000	0.000
189	A	455	ALA	0	-0.075	-0.025	25.038	0.008	0.008	0.000	0.000	0.000	0.000
190	A	456	LYS	1	0.918	0.972	24.959	0.103	0.103	0.000	0.000	0.000	0.000
191	A	457	TRP	0	-0.014	-0.036	21.559	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	458	SER	0	0.041	0.010	21.155	0.029	0.029	0.000	0.000	0.000	0.000
193	A	459	LEU	0	-0.048	-0.017	19.421	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	460	ALA	0	0.029	0.018	17.264	0.013	0.013	0.000	0.000	0.000	0.000
195	A	461	LEU	0	0.047	0.018	19.141	0.028	0.028	0.000	0.000	0.000	0.000
196	A	462	GLY	0	0.020	0.024	17.915	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	463	LEU	0	-0.045	-0.043	12.721	0.058	0.058	0.000	0.000	0.000	0.000
198	A	464	PRO	0	0.010	0.022	13.559	0.008	0.008	0.000	0.000	0.000	0.000
199	A	465	LEU	0	0.065	0.038	16.582	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	466	PRO	0	-0.049	-0.023	17.565	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	467	LEU	0	-0.026	-0.019	18.481	0.009	0.009	0.000	0.000	0.000	0.000
202	A	468	GLY	0	0.029	0.002	18.751	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	469	GLU	-1	-0.940	-0.974	21.115	-0.262	-0.262	0.000	0.000	0.000	0.000
204	A	470	HIS	0	-0.005	0.003	22.412	0.001	0.001	0.000	0.000	0.000	0.000
205	A	471	ALA	0	-0.045	-0.020	21.201	0.021	0.021	0.000	0.000	0.000	0.000
206	A	472	GLY	0	0.038	0.042	22.285	0.011	0.011	0.000	0.000	0.000	0.000
207	A	473	ARG	1	0.876	0.921	18.866	0.169	0.169	0.000	0.000	0.000	0.000
208	A	474	ILE	0	0.048	0.030	15.839	0.043	0.043	0.000	0.000	0.000	0.000
209	A	475	TYR	0	0.015	0.000	15.963	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	476	LEU	0	-0.043	-0.011	12.867	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	477	CYS	0	-0.009	-0.013	16.121	0.033	0.033	0.000	0.000	0.000	0.000
212	A	478	ASP	-1	-0.859	-0.935	16.660	0.435	0.435	0.000	0.000	0.000	0.000
213	A	479	ILE	0	-0.009	-0.018	18.277	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	480	GLY	0	0.038	0.008	19.863	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	481	ILE	0	-0.059	-0.021	18.615	0.004	0.004	0.000	0.000	0.000	0.000
216	A	482	PRO	0	0.048	0.019	17.677	0.080	0.080	0.000	0.000	0.000	0.000
217	A	483	GLN	0	-0.012	-0.021	10.807	-0.175	-0.175	0.000	0.000	0.000	0.000
218	A	484	GLN	0	0.018	-0.009	15.551	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	485	VAL	0	0.038	0.041	18.030	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	486	PHE	0	0.003	-0.009	15.750	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	487	GLN	0	-0.003	-0.006	13.320	-0.122	-0.122	0.000	0.000	0.000	0.000
222	A	488	GLU	-1	-0.836	-0.897	17.468	0.191	0.191	0.000	0.000	0.000	0.000
223	A	489	VAL	0	-0.089	-0.042	19.590	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	490	GLY	0	-0.024	-0.014	18.373	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	491	ILE	0	-0.022	-0.007	13.980	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	492	ASN	0	-0.025	-0.007	9.448	0.262	0.262	0.000	0.000	0.000	0.000
227	A	493	TYR	0	0.089	0.032	11.002	0.210	0.210	0.000	0.000	0.000	0.000
228	A	494	HIS	0	-0.029	-0.029	7.085	0.352	0.352	0.000	0.000	0.000	0.000
229	A	495	SER	0	0.032	0.011	8.849	-0.174	-0.174	0.000	0.000	0.000	0.000
230	A	496	PRO	0	0.010	0.011	7.829	0.535	0.535	0.000	0.000	0.000	0.000
231	A	497	PHE	0	0.028	0.013	8.899	-0.233	-0.233	0.000	0.000	0.000	0.000
232	A	498	GLY	0	-0.001	0.011	10.153	-0.120	-0.120	0.000	0.000	0.000	0.000
233	A	499	CYS	0	-0.046	-0.034	11.052	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	500	LYS	1	0.964	0.989	14.237	-0.192	-0.192	0.000	0.000	0.000	0.000
235	A	501	PHE	0	0.093	0.037	15.460	0.052	0.052	0.000	0.000	0.000	0.000
236	A	502	VAL	0	0.011	0.006	17.667	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	503	ILE	0	-0.068	-0.024	10.998	0.004	0.004	0.000	0.000	0.000	0.000
238	A	504	PRO	0	0.003	0.007	13.588	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	505	LEU	0	-0.053	-0.026	10.407	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	506	HIS	0	-0.009	-0.001	10.199	0.123	0.123	0.000	0.000	0.000	0.000
241	A	507	SER	0	0.020	0.005	10.665	-0.171	-0.171	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:TYR)