FMO DATABASE

FMODB ID: VV2N1

Calculation Name: 1V2Z-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V2Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q79V62

Base Structure: X-ray

Registration Date: 2025-07-11

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-863167.029717
FMO2-HF: Nuclear repulsion	819122.92946
FMO2-HF: Total energy	-44044.100256
FMO2-MP2: Total energy	-44171.908898

3D Structure Molmil

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:173:SER)

Summations of interaction energy for fragment #1(A:173:SER)

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.
6.505	6.924	0.034	0.968	-1.42	0.003

Interaction energy analysis for fragmet #1(A:173:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.143 / q_NPA : 0.075

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].
4	A	174	THR	0	0.004	0.084	4.356	-0.145	0.187	0.000	-0.143	-0.188	0.000
5	A	175	ALA	0	0.177	-0.057	3.620	-0.791	0.379	0.002	-0.605	-0.567	0.002
6	A	175	ALA	0	-0.073	0.119	4.155	0.053	0.126	-0.001	-0.022	-0.051	0.000
7	A	176	PHE	0	0.096	-0.072	2.990	2.696	2.212	-0.005	0.626	-0.137	0.000
8	A	176	PHE	0	-0.115	0.060	3.142	0.842	-0.199	0.039	1.214	-0.212	0.001
9	A	177	PHE	0	0.082	-0.080	4.434	1.087	1.307	-0.001	-0.067	-0.152	0.000
10	A	177	PHE	0	-0.095	0.084	5.115	0.228	0.228	0.000	0.000	0.000	0.000
11	A	178	PHE	0	0.060	-0.110	6.352	0.484	0.484	0.000	0.000	0.000	0.000
12	A	178	PHE	0	-0.049	0.115	7.745	0.116	0.116	0.000	0.000	0.000	0.000
13	A	179	ARG	0	0.202	-0.051	7.727	0.450	0.450	0.000	0.000	0.000	0.000
14	A	179	ARG	1	0.708	0.954	7.827	1.478	1.478	0.000	0.000	0.000	0.000
15	A	180	ARG	0	-0.012	-0.141	8.542	0.314	0.314	0.000	0.000	0.000	0.000
16	A	180	ARG	1	0.792	1.031	8.622	0.899	0.899	0.000	0.000	0.000	0.000
17	A	181	MET	0	0.091	-0.087	10.396	0.177	0.177	0.000	0.000	0.000	0.000
18	A	181	MET	0	-0.095	0.097	10.232	0.047	0.047	0.000	0.000	0.000	0.000
19	A	182	SER	0	-0.008	-0.075	12.182	0.170	0.170	0.000	0.000	0.000	0.000
20	A	182	SER	0	-0.010	0.093	12.699	0.009	0.009	0.000	0.000	0.000	0.000
21	A	183	PRO	0	-0.036	-0.115	14.079	0.011	0.011	0.000	0.000	0.000	0.000
22	A	184	ALA	0	0.176	0.025	17.782	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	184	ALA	0	-0.089	0.098	20.063	0.007	0.007	0.000	0.000	0.000	0.000
24	A	185	ASP	0	0.078	-0.087	19.798	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	185	ASP	-1	-0.927	-0.804	23.337	-0.215	-0.215	0.000	0.000	0.000	0.000
26	A	186	LYS	0	0.059	-0.129	19.489	0.033	0.033	0.000	0.000	0.000	0.000
27	A	186	LYS	1	0.760	1.035	14.049	0.736	0.736	0.000	0.000	0.000	0.000
28	A	187	ARG	0	0.064	-0.068	20.471	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	187	ARG	1	0.824	0.975	24.895	0.202	0.202	0.000	0.000	0.000	0.000
30	A	188	LYS	0	0.123	-0.048	23.855	0.005	0.005	0.000	0.000	0.000	0.000
31	A	188	LYS	1	0.861	1.040	23.080	0.186	0.186	0.000	0.000	0.000	0.000
32	A	189	LEU	0	0.080	-0.076	19.475	0.036	0.036	0.000	0.000	0.000	0.000
33	A	189	LEU	0	-0.054	0.096	16.927	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	190	LEU	0	0.110	-0.078	20.881	0.005	0.005	0.000	0.000	0.000	0.000
35	A	190	LEU	0	-0.084	0.090	20.320	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	191	ASP	0	0.094	-0.096	22.501	0.009	0.009	0.000	0.000	0.000	0.000
37	A	191	ASP	-1	-0.924	-0.807	25.955	-0.165	-0.165	0.000	0.000	0.000	0.000
38	A	192	GLU	0	0.070	-0.127	22.797	0.020	0.020	0.000	0.000	0.000	0.000
39	A	192	GLU	-1	-0.904	-0.806	21.034	-0.143	-0.143	0.000	0.000	0.000	0.000
40	A	193	LEU	0	0.061	-0.077	21.398	0.030	0.030	0.000	0.000	0.000	0.000
41	A	193	LEU	0	-0.096	0.094	18.144	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	194	ARG	0	0.098	-0.090	22.388	0.008	0.008	0.000	0.000	0.000	0.000
43	A	194	ARG	1	0.698	0.938	25.857	0.184	0.184	0.000	0.000	0.000	0.000
44	A	195	SER	0	0.075	-0.047	26.047	0.009	0.009	0.000	0.000	0.000	0.000
45	A	195	SER	0	-0.082	0.047	26.247	0.004	0.004	0.000	0.000	0.000	0.000
46	A	196	ILE	0	0.085	-0.099	23.347	0.015	0.015	0.000	0.000	0.000	0.000
47	A	196	ILE	0	-0.101	0.105	21.006	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	197	TYR	0	0.144	-0.060	24.703	0.018	0.018	0.000	0.000	0.000	0.000
49	A	197	TYR	0	-0.081	0.068	23.285	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	198	ARG	0	0.112	-0.082	25.604	0.006	0.006	0.000	0.000	0.000	0.000
51	A	198	ARG	1	0.756	1.000	29.668	0.072	0.072	0.000	0.000	0.000	0.000
52	A	199	THR	0	-0.076	-0.089	28.248	0.004	0.004	0.000	0.000	0.000	0.000
53	A	199	THR	0	-0.035	0.057	26.814	0.003	0.003	0.000	0.000	0.000	0.000
54	A	200	ILE	0	0.127	-0.061	25.933	0.013	0.013	0.000	0.000	0.000	0.000
55	A	200	ILE	0	-0.098	0.083	22.613	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	201	VAL	0	0.116	-0.075	27.239	0.009	0.009	0.000	0.000	0.000	0.000
57	A	201	VAL	0	-0.100	0.079	28.474	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	202	LEU	0	0.003	-0.126	30.202	0.002	0.002	0.000	0.000	0.000	0.000
59	A	202	LEU	0	-0.112	0.075	32.044	0.000	0.000	0.000	0.000	0.000	0.000
60	A	203	GLU	0	0.104	-0.094	30.311	0.005	0.005	0.000	0.000	0.000	0.000
61	A	203	GLU	-1	-0.950	-0.845	28.960	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	204	TYR	0	0.114	-0.065	29.744	0.010	0.010	0.000	0.000	0.000	0.000
63	A	204	TYR	0	-0.156	0.022	25.913	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	205	PHE	0	-0.023	-0.135	30.432	0.000	0.000	0.000	0.000	0.000	0.000
65	A	205	PHE	0	-0.077	0.095	32.122	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	206	ASN	0	0.147	-0.074	33.068	0.004	0.004	0.000	0.000	0.000	0.000
67	A	206	ASN	0	-0.164	0.067	33.772	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	207	THR	0	0.039	-0.065	33.177	0.002	0.002	0.000	0.000	0.000	0.000
69	A	207	THR	0	-0.029	0.053	35.125	0.000	0.000	0.000	0.000	0.000	0.000
70	A	208	ASP	0	-0.006	-0.102	34.252	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	208	ASP	-1	-0.980	-0.854	36.055	0.026	0.026	0.000	0.000	0.000	0.000
72	A	209	ALA	0	0.137	-0.107	32.142	0.008	0.008	0.000	0.000	0.000	0.000
73	A	209	ALA	0	-0.067	0.127	31.604	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	210	LYS	0	0.051	-0.075	28.317	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	210	LYS	1	0.729	0.972	24.497	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	211	VAL	0	0.137	-0.110	26.509	0.007	0.007	0.000	0.000	0.000	0.000
77	A	211	VAL	0	-0.051	0.122	26.265	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	212	ASN	0	0.040	-0.074	23.443	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	212	ASN	0	-0.120	0.045	21.319	0.011	0.011	0.000	0.000	0.000	0.000
80	A	213	GLU	0	0.146	-0.095	21.915	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	213	GLU	-1	-0.899	-0.774	22.860	0.077	0.077	0.000	0.000	0.000	0.000
82	A	214	ARG	0	0.090	-0.113	21.556	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	214	ARG	1	0.750	0.997	24.569	0.027	0.027	0.000	0.000	0.000	0.000
84	A	215	ILE	0	0.083	-0.095	21.276	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	215	ILE	0	-0.092	0.098	19.821	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	216	ASP	0	0.103	-0.120	17.666	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	216	ASP	-1	-0.956	-0.823	17.924	0.068	0.068	0.000	0.000	0.000	0.000
88	A	217	GLU	0	0.061	-0.128	16.843	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	217	GLU	-1	-0.920	-0.807	20.329	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	218	PHE	0	0.084	-0.075	17.811	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	218	PHE	0	-0.089	0.077	18.772	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	219	VAL	0	0.049	-0.117	15.851	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	219	VAL	0	-0.088	0.122	13.873	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	220	SER	0	0.105	-0.071	13.012	-0.104	-0.104	0.000	0.000	0.000	0.000
95	A	220	SER	0	-0.073	0.069	14.114	0.005	0.005	0.000	0.000	0.000	0.000
96	A	221	LYS	0	0.055	-0.107	13.210	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	221	LYS	1	0.750	1.007	17.347	0.152	0.152	0.000	0.000	0.000	0.000
98	A	222	ALA	0	0.077	-0.113	15.310	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	222	ALA	0	-0.046	0.108	15.564	0.004	0.004	0.000	0.000	0.000	0.000
100	A	223	PHE	0	0.085	-0.091	10.935	-0.106	-0.106	0.000	0.000	0.000	0.000
101	A	223	PHE	0	-0.109	0.089	5.762	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	224	PHE	0	0.077	-0.108	10.637	-0.281	-0.281	0.000	0.000	0.000	0.000
103	A	224	PHE	0	-0.141	0.075	12.143	0.026	0.026	0.000	0.000	0.000	0.000
104	A	225	ALA	0	0.094	-0.116	11.987	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	225	ALA	0	-0.087	0.102	15.801	0.021	0.021	0.000	0.000	0.000	0.000
106	A	226	ASP	0	0.083	-0.042	11.486	0.060	0.060	0.000	0.000	0.000	0.000
107	A	226	ASP	-1	-0.898	-0.790	10.511	-1.434	-1.434	0.000	0.000	0.000	0.000
108	A	227	ILE	0	-0.011	-0.124	12.324	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	227	ILE	0	-0.063	0.099	16.181	0.019	0.019	0.000	0.000	0.000	0.000
110	A	228	SER	0	0.108	-0.069	14.748	-0.059	-0.059	0.000	0.000	0.000	0.000
111	A	228	SER	0	-0.067	0.044	17.206	0.027	0.027	0.000	0.000	0.000	0.000
112	A	229	VAL	0	0.108	-0.112	16.671	0.038	0.038	0.000	0.000	0.000	0.000
113	A	229	VAL	0	-0.060	0.125	16.266	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	230	SER	0	0.056	-0.079	18.460	0.044	0.044	0.000	0.000	0.000	0.000
115	A	230	SER	0	-0.013	0.083	21.238	0.002	0.002	0.000	0.000	0.000	0.000
116	A	231	GLN	0	0.073	-0.067	20.051	0.041	0.041	0.000	0.000	0.000	0.000
117	A	231	GLN	0	-0.022	0.127	18.640	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	232	VAL	0	0.078	-0.087	20.248	0.026	0.026	0.000	0.000	0.000	0.000
119	A	232	VAL	0	-0.076	0.089	18.443	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	233	LEU	0	0.108	-0.076	21.388	0.031	0.031	0.000	0.000	0.000	0.000
121	A	233	LEU	0	-0.117	0.081	23.937	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	234	GLU	0	0.119	-0.103	24.167	0.029	0.029	0.000	0.000	0.000	0.000
123	A	234	GLU	-1	-1.050	-0.864	24.244	-0.271	-0.271	0.000	0.000	0.000	0.000
124	A	235	ILE	0	0.131	-0.069	24.433	0.021	0.021	0.000	0.000	0.000	0.000
125	A	235	ILE	0	-0.107	0.090	22.089	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	236	HIS	0	0.130	-0.081	25.586	0.020	0.020	0.000	0.000	0.000	0.000
127	A	236	HIS	0	-0.077	0.114	26.002	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	237	VAL	0	0.043	-0.113	27.376	0.018	0.018	0.000	0.000	0.000	0.000
129	A	237	VAL	0	-0.074	0.103	28.803	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	238	GLU	0	0.084	-0.121	29.222	0.014	0.014	0.000	0.000	0.000	0.000
131	A	238	GLU	-1	-0.882	-0.792	27.760	-0.179	-0.179	0.000	0.000	0.000	0.000
132	A	239	LEU	0	0.023	-0.092	29.864	0.012	0.012	0.000	0.000	0.000	0.000
133	A	239	LEU	0	-0.096	0.112	28.314	0.003	0.003	0.000	0.000	0.000	0.000
134	A	240	MET	0	0.049	-0.123	31.355	0.013	0.013	0.000	0.000	0.000	0.000
135	A	240	MET	0	-0.110	0.107	30.639	0.003	0.003	0.000	0.000	0.000	0.000
136	A	241	ASP	0	0.198	-0.093	33.450	0.012	0.012	0.000	0.000	0.000	0.000
137	A	241	ASP	-1	-1.005	-0.825	34.532	-0.115	-0.115	0.000	0.000	0.000	0.000
138	A	242	THR	0	-0.011	-0.115	34.406	0.008	0.008	0.000	0.000	0.000	0.000
139	A	242	THR	0	-0.120	0.045	33.837	0.002	0.002	0.000	0.000	0.000	0.000
140	A	243	PHE	0	0.068	-0.104	35.243	0.006	0.006	0.000	0.000	0.000	0.000
141	A	243	PHE	0	-0.048	0.097	31.708	0.001	0.001	0.000	0.000	0.000	0.000
142	A	244	SER	0	0.085	-0.053	36.874	0.007	0.007	0.000	0.000	0.000	0.000
143	A	244	SER	0	-0.003	0.080	38.467	0.001	0.001	0.000	0.000	0.000	0.000
144	A	245	LYS	0	0.124	-0.054	39.076	0.006	0.006	0.000	0.000	0.000	0.000
145	A	245	LYS	1	0.750	1.019	36.661	0.087	0.087	0.000	0.000	0.000	0.000
146	A	246	GLN	0	0.042	-0.108	39.566	0.003	0.003	0.000	0.000	0.000	0.000
147	A	246	GLN	0	-0.079	0.083	36.715	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	247	LEU	0	0.011	-0.127	40.863	0.004	0.004	0.000	0.000	0.000	0.000
149	A	247	LEU	0	-0.053	0.110	39.270	0.000	0.000	0.000	0.000	0.000	0.000
150	A	248	LYS	0	-0.018	-0.066	42.605	0.002	0.002	0.000	0.000	0.000	0.000
151	A	248	LYS	1	0.852	1.018	45.421	0.051	0.051	0.000	0.000	0.000	0.000
152	A	249	LEU	0	0.117	-0.088	42.948	0.004	0.004	0.000	0.000	0.000	0.000
153	A	249	LEU	0	-0.136	0.072	40.386	0.000	0.000	0.000	0.000	0.000	0.000
154	A	250	GLU	0	0.132	-0.097	44.300	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	250	GLU	-1	-1.032	-0.873	47.456	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	251	GLY	0	0.063	-0.034	45.156	0.003	0.003	0.000	0.000	0.000	0.000
157	A	252	ARG	0	-0.039	-0.064	44.900	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	252	ARG	1	0.801	1.015	45.638	0.054	0.054	0.000	0.000	0.000	0.000
159	A	253	SER	0	0.036	-0.071	44.488	0.001	0.001	0.000	0.000	0.000	0.000
160	A	253	SER	0	-0.052	0.068	44.592	0.001	0.001	0.000	0.000	0.000	0.000
161	A	254	GLU	0	0.054	-0.148	40.564	0.003	0.003	0.000	0.000	0.000	0.000
162	A	254	GLU	-1	-0.814	-0.757	39.878	-0.066	-0.066	0.000	0.000	0.000	0.000
163	A	255	ASP	0	0.085	-0.103	39.293	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	255	ASP	-1	-0.928	-0.818	42.053	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	256	ILE	0	0.061	-0.101	39.491	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	256	ILE	0	-0.083	0.095	39.223	0.001	0.001	0.000	0.000	0.000	0.000
167	A	257	LEU	0	0.002	-0.124	36.122	0.004	0.004	0.000	0.000	0.000	0.000
168	A	257	LEU	0	-0.075	0.094	35.384	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	258	LEU	0	0.069	-0.106	34.490	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	258	LEU	0	-0.092	0.101	36.497	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	259	ASP	0	0.126	-0.110	33.764	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	259	ASP	-1	-0.968	-0.823	34.281	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	260	TYR	0	0.034	-0.108	30.895	0.001	0.001	0.000	0.000	0.000	0.000
174	A	260	TYR	0	-0.072	0.094	30.653	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	261	ARG	0	0.112	-0.099	29.190	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	261	ARG	1	0.866	1.053	30.437	0.100	0.100	0.000	0.000	0.000	0.000
177	A	262	LEU	0	0.011	-0.127	27.974	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	262	LEU	0	-0.037	0.123	29.407	0.001	0.001	0.000	0.000	0.000	0.000
179	A	263	THR	0	0.045	-0.077	26.628	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	263	THR	0	-0.008	0.082	26.426	0.002	0.002	0.000	0.000	0.000	0.000
181	A	264	LEU	0	0.157	-0.057	24.686	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	264	LEU	0	-0.134	0.091	23.600	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	265	ILE	0	0.053	-0.112	23.147	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	265	ILE	0	-0.110	0.083	24.248	0.000	0.000	0.000	0.000	0.000	0.000
185	A	266	ASP	0	0.080	-0.097	22.238	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	266	ASP	-1	-0.880	-0.766	22.598	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	267	VAL	0	0.093	-0.093	20.396	0.001	0.001	0.000	0.000	0.000	0.000
188	A	267	VAL	0	-0.076	0.107	19.955	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	268	ILE	0	0.099	-0.088	18.604	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	268	ILE	0	-0.113	0.075	18.917	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	269	ALA	0	0.071	-0.122	17.577	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	269	ALA	0	-0.066	0.119	19.973	0.007	0.007	0.000	0.000	0.000	0.000
193	A	270	HIS	0	0.057	-0.106	16.849	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	270	HIS	0	-0.113	0.076	17.336	0.024	0.024	0.000	0.000	0.000	0.000
195	A	271	LEU	0	0.140	-0.097	14.256	0.029	0.029	0.000	0.000	0.000	0.000
196	A	271	LEU	0	-0.102	0.109	12.973	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	272	CYS	0	0.114	-0.127	12.840	-0.102	-0.102	0.000	0.000	0.000	0.000
198	A	272	CYS	0	-0.151	0.095	14.433	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	273	GLU	0	0.041	-0.125	12.565	-0.079	-0.079	0.000	0.000	0.000	0.000
200	A	273	GLU	-1	-0.857	-0.753	14.403	0.004	0.004	0.000	0.000	0.000	0.000
201	A	274	MET	0	0.110	-0.084	10.921	0.112	0.112	0.000	0.000	0.000	0.000
202	A	274	MET	0	-0.089	0.106	9.422	0.045	0.045	0.000	0.000	0.000	0.000
203	A	275	TYR	0	0.019	-0.110	7.897	0.109	0.109	0.000	0.000	0.000	0.000
204	A	275	TYR	0	-0.088	0.082	7.498	0.002	0.002	0.000	0.000	0.000	0.000
205	A	276	ARG	0	0.070	-0.080	7.883	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	276	ARG	1	0.779	1.005	12.069	0.067	0.067	0.000	0.000	0.000	0.000
207	A	277	ARG	0	0.001	-0.110	9.725	0.037	0.037	0.000	0.000	0.000	0.000
208	A	277	ARG	1	0.797	1.010	10.772	-0.136	-0.136	0.000	0.000	0.000	0.000
209	A	278	SER	0	-0.111	-0.176	4.192	-0.092	0.057	0.000	-0.035	-0.113	0.000
210	A	278	SER	0	0.044	0.043	5.134	-0.073	-0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:173:SER)