FMO DATABASE

FMODB ID: 8N3MY

Calculation Name: 3OQ4-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OQ4

Chain ID: C

ChEMBL ID:

UniProt ID: P32325

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptH
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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-790861.805573
FMO2-HF: Nuclear repulsion	749738.46844
FMO2-HF: Total energy	-41123.337133
FMO2-MP2: Total energy	-41243.316307

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(C:123:ASP)

Summations of interaction energy for fragment #1(C:123:ASP)

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.
0.911	3.286	-0.017	-1.367	-0.991	0.008

Interaction energy analysis for fragmet #1(C:123:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.156 / q_NPA : 0.006

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	C	124	SER	0	-0.072	0.059	4.330	-0.095	0.174	0.001	-0.152	-0.118	0.000
5	C	125	ARG	0	0.107	-0.098	3.795	-2.189	-0.254	-0.016	-1.189	-0.730	0.008
6	C	125	ARG	1	0.814	1.070	3.907	4.107	4.208	-0.001	-0.014	-0.086	0.000
7	C	126	ILE	0	0.138	-0.107	6.182	0.207	0.207	0.000	0.000	0.000	0.000
8	C	126	ILE	0	-0.095	0.101	7.885	0.069	0.069	0.000	0.000	0.000	0.000
9	C	127	TYR	0	0.077	-0.079	9.589	-0.059	-0.059	0.000	0.000	0.000	0.000
10	C	127	TYR	0	-0.060	0.103	12.509	0.014	0.014	0.000	0.000	0.000	0.000
11	C	128	PHE	0	0.084	-0.094	12.892	0.099	0.099	0.000	0.000	0.000	0.000
12	C	128	PHE	0	-0.138	0.060	13.306	0.016	0.016	0.000	0.000	0.000	0.000
13	C	129	ASP	0	0.181	-0.089	16.201	-0.052	-0.052	0.000	0.000	0.000	0.000
14	C	129	ASP	-1	-0.866	-0.765	18.743	-0.130	-0.130	0.000	0.000	0.000	0.000
15	C	130	ILE	0	-0.036	-0.128	19.083	0.040	0.040	0.000	0.000	0.000	0.000
16	C	130	ILE	0	-0.053	0.100	20.018	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	131	THR	0	0.049	-0.077	22.033	0.012	0.012	0.000	0.000	0.000	0.000
18	C	131	THR	0	-0.060	0.070	23.531	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	132	ASP	0	0.046	-0.100	24.227	0.007	0.007	0.000	0.000	0.000	0.000
20	C	132	ASP	-1	-0.899	-0.783	26.646	-0.037	-0.037	0.000	0.000	0.000	0.000
21	C	133	ASP	0	0.059	-0.095	26.923	-0.013	-0.013	0.000	0.000	0.000	0.000
22	C	133	ASP	-1	-0.854	-0.810	27.500	-0.010	-0.010	0.000	0.000	0.000	0.000
23	C	134	VAL	0	0.062	-0.110	29.329	0.006	0.006	0.000	0.000	0.000	0.000
24	C	134	VAL	0	-0.084	0.107	29.501	0.002	0.002	0.000	0.000	0.000	0.000
25	C	135	GLU	0	0.128	-0.141	31.335	-0.008	-0.008	0.000	0.000	0.000	0.000
26	C	135	GLU	-1	-0.987	-0.791	35.351	-0.020	-0.020	0.000	0.000	0.000	0.000
27	C	136	MET	0	0.050	-0.133	33.112	0.008	0.008	0.000	0.000	0.000	0.000
28	C	136	MET	0	-0.089	0.111	28.340	0.006	0.006	0.000	0.000	0.000	0.000
29	C	137	ASN	0	0.092	-0.077	34.415	-0.008	-0.008	0.000	0.000	0.000	0.000
30	C	137	ASN	0	-0.029	0.094	35.763	0.002	0.002	0.000	0.000	0.000	0.000
31	C	138	THR	0	0.031	-0.073	33.986	0.002	0.002	0.000	0.000	0.000	0.000
32	C	138	THR	0	0.008	0.083	34.360	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	139	TYR	0	0.154	-0.064	33.073	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	139	TYR	0	-0.073	0.103	34.147	0.003	0.003	0.000	0.000	0.000	0.000
35	C	140	ASN	0	0.077	-0.081	31.814	0.004	0.004	0.000	0.000	0.000	0.000
36	C	140	ASN	0	-0.078	0.055	31.687	0.008	0.008	0.000	0.000	0.000	0.000
37	C	141	LYS	0	0.169	-0.080	29.416	0.009	0.009	0.000	0.000	0.000	0.000
38	C	141	LYS	1	0.834	1.092	29.540	0.032	0.032	0.000	0.000	0.000	0.000
39	C	142	SER	0	0.126	-0.040	28.160	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	142	SER	0	-0.081	0.052	30.702	0.003	0.003	0.000	0.000	0.000	0.000
41	C	143	LYS	0	0.073	-0.090	28.046	0.002	0.002	0.000	0.000	0.000	0.000
42	C	143	LYS	1	0.801	1.049	28.729	-0.063	-0.063	0.000	0.000	0.000	0.000
43	C	144	MET	0	0.018	-0.146	25.714	0.021	0.021	0.000	0.000	0.000	0.000
44	C	144	MET	0	-0.039	0.116	24.710	0.005	0.005	0.000	0.000	0.000	0.000
45	C	145	ASP	0	0.138	-0.095	23.671	0.015	0.015	0.000	0.000	0.000	0.000
46	C	145	ASP	-1	-0.994	-0.833	24.823	-0.046	-0.046	0.000	0.000	0.000	0.000
47	C	146	LYS	0	0.123	-0.076	22.950	-0.003	-0.003	0.000	0.000	0.000	0.000
48	C	146	LYS	1	0.861	1.066	25.736	-0.037	-0.037	0.000	0.000	0.000	0.000
49	C	147	ARG	0	0.091	-0.089	22.742	0.015	0.015	0.000	0.000	0.000	0.000
50	C	147	ARG	1	0.883	1.054	22.702	-0.101	-0.101	0.000	0.000	0.000	0.000
51	C	148	ARG	0	0.115	-0.069	19.604	0.044	0.044	0.000	0.000	0.000	0.000
52	C	148	ARG	1	0.752	1.014	18.563	0.045	0.045	0.000	0.000	0.000	0.000
53	C	149	ASP	0	0.059	-0.115	18.230	0.012	0.012	0.000	0.000	0.000	0.000
54	C	149	ASP	-1	-0.944	-0.806	20.614	-0.031	-0.031	0.000	0.000	0.000	0.000
55	C	150	LEU	0	0.126	-0.125	18.339	0.006	0.006	0.000	0.000	0.000	0.000
56	C	150	LEU	0	-0.120	0.139	20.532	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	151	LEU	0	0.060	-0.081	16.901	0.050	0.050	0.000	0.000	0.000	0.000
58	C	151	LEU	0	-0.076	0.084	16.246	0.000	0.000	0.000	0.000	0.000	0.000
59	C	152	LYS	0	0.134	-0.065	14.165	0.086	0.086	0.000	0.000	0.000	0.000
60	C	152	LYS	1	0.805	1.050	14.301	0.114	0.114	0.000	0.000	0.000	0.000
61	C	153	ARG	0	0.023	-0.136	13.644	0.026	0.026	0.000	0.000	0.000	0.000
62	C	153	ARG	1	0.870	1.071	17.334	-0.096	-0.096	0.000	0.000	0.000	0.000
63	C	154	GLY	0	0.056	-0.060	14.582	0.040	0.040	0.000	0.000	0.000	0.000
64	C	155	PHE	0	0.085	0.039	10.996	0.135	0.135	0.000	0.000	0.000	0.000
65	C	155	PHE	0	-0.130	0.032	9.931	-0.026	-0.026	0.000	0.000	0.000	0.000
66	C	156	LEU	0	0.099	-0.089	9.524	0.233	0.233	0.000	0.000	0.000	0.000
67	C	156	LEU	0	-0.097	0.079	10.403	-0.042	-0.042	0.000	0.000	0.000	0.000
68	C	157	THR	0	0.010	-0.089	10.359	0.079	0.079	0.000	0.000	0.000	0.000
69	C	157	THR	0	-0.040	0.076	13.887	-0.032	-0.032	0.000	0.000	0.000	0.000
70	C	158	LEU	0	0.037	-0.111	10.313	-0.050	-0.050	0.000	0.000	0.000	0.000
71	C	158	LEU	0	-0.100	0.102	9.884	0.029	0.029	0.000	0.000	0.000	0.000
72	C	159	GLY	0	-0.013	-0.095	7.077	0.468	0.468	0.000	0.000	0.000	0.000
73	C	160	ALA	0	0.100	0.024	5.143	0.509	0.509	0.000	0.000	0.000	0.000
74	C	160	ALA	0	-0.121	0.060	6.847	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	161	GLN	0	0.052	-0.125	5.729	0.087	0.087	0.000	0.000	0.000	0.000
76	C	161	GLN	0	-0.070	0.123	4.389	-0.396	-0.326	-0.001	-0.012	-0.057	0.000
77	C	162	ILE	0	0.053	-0.133	7.307	-0.120	-0.120	0.000	0.000	0.000	0.000
78	C	162	ILE	0	-0.120	0.100	10.048	0.034	0.034	0.000	0.000	0.000	0.000
79	C	163	THR	0	0.043	-0.096	10.671	0.007	0.007	0.000	0.000	0.000	0.000
80	C	163	THR	0	-0.043	0.077	9.032	0.011	0.011	0.000	0.000	0.000	0.000
81	C	164	GLN	0	0.159	-0.066	11.525	0.139	0.139	0.000	0.000	0.000	0.000
82	C	164	GLN	0	-0.116	0.084	15.422	0.034	0.034	0.000	0.000	0.000	0.000
83	C	165	PHE	0	-0.004	-0.142	13.818	0.120	0.120	0.000	0.000	0.000	0.000
84	C	165	PHE	0	-0.021	0.130	14.422	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	166	PHE	0	0.138	-0.065	13.179	-0.156	-0.156	0.000	0.000	0.000	0.000
86	C	166	PHE	0	-0.086	0.084	14.214	0.010	0.010	0.000	0.000	0.000	0.000
87	C	167	ASP	0	-0.024	-0.137	12.839	0.120	0.120	0.000	0.000	0.000	0.000
88	C	167	ASP	-1	-0.820	-0.756	11.094	-1.530	-1.530	0.000	0.000	0.000	0.000
89	C	168	THR	0	0.037	-0.083	12.196	-0.023	-0.023	0.000	0.000	0.000	0.000
90	C	168	THR	0	-0.052	0.058	13.031	-0.014	-0.014	0.000	0.000	0.000	0.000
91	C	169	THR	0	0.044	-0.075	8.326	0.167	0.167	0.000	0.000	0.000	0.000
92	C	169	THR	0	-0.076	0.032	7.336	-0.243	-0.243	0.000	0.000	0.000	0.000
93	C	170	VAL	0	0.091	-0.094	6.875	-1.014	-1.014	0.000	0.000	0.000	0.000
94	C	170	VAL	0	-0.101	0.097	10.206	0.070	0.070	0.000	0.000	0.000	0.000
95	C	171	THR	0	0.052	-0.096	6.798	0.035	0.035	0.000	0.000	0.000	0.000
96	C	171	THR	0	-0.012	0.107	4.809	-0.101	-0.101	0.000	0.000	0.000	0.000
97	C	172	ILE	0	0.045	-0.140	8.184	0.353	0.353	0.000	0.000	0.000	0.000
98	C	172	ILE	0	-0.097	0.103	8.575	0.064	0.064	0.000	0.000	0.000	0.000
99	C	173	VAL	0	0.058	-0.094	10.580	-0.157	-0.157	0.000	0.000	0.000	0.000
100	C	173	VAL	0	-0.050	0.132	13.479	-0.008	-0.008	0.000	0.000	0.000	0.000
101	C	174	ILE	0	0.086	-0.122	13.868	0.089	0.089	0.000	0.000	0.000	0.000
102	C	174	ILE	0	-0.134	0.108	13.191	0.014	0.014	0.000	0.000	0.000	0.000
103	C	175	THR	0	0.021	-0.115	16.070	-0.056	-0.056	0.000	0.000	0.000	0.000
104	C	175	THR	0	-0.052	0.049	19.248	0.004	0.004	0.000	0.000	0.000	0.000
105	C	176	ARG	0	-0.014	-0.126	19.720	0.044	0.044	0.000	0.000	0.000	0.000
106	C	176	ARG	1	0.769	0.971	22.391	0.041	0.041	0.000	0.000	0.000	0.000
107	C	177	ARG	0	0.099	-0.064	22.793	0.010	0.010	0.000	0.000	0.000	0.000
108	C	177	ARG	1	0.675	0.958	22.174	0.106	0.106	0.000	0.000	0.000	0.000
109	C	178	SER	0	0.043	-0.107	23.916	0.021	0.021	0.000	0.000	0.000	0.000
110	C	178	SER	0	-0.037	0.098	27.578	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	179	VAL	0	0.119	-0.101	22.651	-0.023	-0.023	0.000	0.000	0.000	0.000
112	C	179	VAL	0	-0.111	0.080	21.011	0.005	0.005	0.000	0.000	0.000	0.000
113	C	180	GLU	0	0.037	-0.141	23.603	-0.007	-0.007	0.000	0.000	0.000	0.000
114	C	180	GLU	-1	-0.999	-0.825	26.097	0.103	0.103	0.000	0.000	0.000	0.000
115	C	181	ASN	0	0.019	-0.096	26.399	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	181	ASN	0	-0.112	0.072	28.487	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	182	ILE	0	0.173	-0.077	23.550	-0.014	-0.014	0.000	0.000	0.000	0.000
118	C	182	ILE	0	-0.105	0.077	20.847	0.000	0.000	0.000	0.000	0.000	0.000
119	C	183	TYR	0	0.059	-0.106	25.057	-0.022	-0.022	0.000	0.000	0.000	0.000
120	C	183	TYR	0	-0.062	0.097	26.716	0.000	0.000	0.000	0.000	0.000	0.000
121	C	184	LEU	0	0.017	-0.118	26.927	-0.009	-0.009	0.000	0.000	0.000	0.000
122	C	184	LEU	0	-0.073	0.117	30.018	0.000	0.000	0.000	0.000	0.000	0.000
123	C	185	LEU	0	0.031	-0.110	26.554	0.000	0.000	0.000	0.000	0.000	0.000
124	C	185	LEU	0	-0.075	0.100	24.390	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	186	LYS	0	0.141	-0.059	27.649	0.001	0.001	0.000	0.000	0.000	0.000
126	C	186	LYS	1	0.887	1.026	27.488	0.119	0.119	0.000	0.000	0.000	0.000
127	C	187	ASP	0	0.182	-0.114	25.122	-0.005	-0.005	0.000	0.000	0.000	0.000
128	C	187	ASP	-1	-1.000	-0.805	25.419	-0.143	-0.143	0.000	0.000	0.000	0.000
129	C	188	THR	0	-0.012	-0.067	23.582	-0.026	-0.026	0.000	0.000	0.000	0.000
130	C	188	THR	0	-0.094	0.043	25.434	-0.006	-0.006	0.000	0.000	0.000	0.000
131	C	189	ASP	0	0.089	-0.087	22.863	-0.038	-0.038	0.000	0.000	0.000	0.000
132	C	189	ASP	-1	-0.856	-0.765	22.882	-0.146	-0.146	0.000	0.000	0.000	0.000
133	C	190	ILE	0	0.007	-0.121	18.952	0.005	0.005	0.000	0.000	0.000	0.000
134	C	190	ILE	0	-0.004	0.114	17.647	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	191	LEU	0	0.060	-0.119	18.396	-0.039	-0.039	0.000	0.000	0.000	0.000
136	C	191	LEU	0	-0.015	0.125	18.693	0.005	0.005	0.000	0.000	0.000	0.000
137	C	192	SER	0	-0.006	-0.100	19.804	0.022	0.022	0.000	0.000	0.000	0.000
138	C	192	SER	0	-0.029	0.087	23.009	0.008	0.008	0.000	0.000	0.000	0.000
139	C	193	ARG	0	0.109	-0.075	18.904	0.026	0.026	0.000	0.000	0.000	0.000
140	C	193	ARG	1	0.873	1.066	17.275	0.453	0.453	0.000	0.000	0.000	0.000
141	C	194	ALA	0	0.163	-0.078	15.484	-0.053	-0.053	0.000	0.000	0.000	0.000
142	C	194	ALA	0	-0.085	0.104	15.396	0.006	0.006	0.000	0.000	0.000	0.000
143	C	195	LYS	0	0.039	-0.119	15.637	0.009	0.009	0.000	0.000	0.000	0.000
144	C	195	LYS	1	0.874	1.082	17.684	-0.071	-0.071	0.000	0.000	0.000	0.000
145	C	196	LYS	0	0.110	-0.063	17.775	0.033	0.033	0.000	0.000	0.000	0.000
146	C	196	LYS	1	0.846	1.061	19.257	0.231	0.231	0.000	0.000	0.000	0.000
147	C	197	ASN	0	-0.034	-0.113	14.725	0.035	0.035	0.000	0.000	0.000	0.000
148	C	197	ASN	0	-0.148	0.024	13.683	-0.070	-0.070	0.000	0.000	0.000	0.000
149	C	198	TYR	0	0.042	-0.084	13.235	-0.070	-0.070	0.000	0.000	0.000	0.000
150	C	198	TYR	0	-0.077	0.087	13.554	0.031	0.031	0.000	0.000	0.000	0.000
151	C	199	MET	0	0.126	-0.100	11.419	0.112	0.112	0.000	0.000	0.000	0.000
152	C	199	MET	0	-0.123	0.119	11.093	0.025	0.025	0.000	0.000	0.000	0.000
153	C	200	LYS	0	0.040	-0.108	11.542	0.021	0.021	0.000	0.000	0.000	0.000
154	C	200	LYS	1	0.883	1.071	9.969	-1.035	-1.035	0.000	0.000	0.000	0.000
155	C	201	VAL	0	0.095	-0.127	13.364	-0.068	-0.068	0.000	0.000	0.000	0.000
156	C	201	VAL	0	-0.078	0.149	16.360	-0.006	-0.006	0.000	0.000	0.000	0.000
157	C	202	TRP	0	-0.002	-0.148	16.232	0.030	0.030	0.000	0.000	0.000	0.000
158	C	202	TRP	0	-0.062	0.093	12.124	-0.012	-0.012	0.000	0.000	0.000	0.000
159	C	203	SER	0	0.115	-0.020	17.338	-0.045	-0.045	0.000	0.000	0.000	0.000
160	C	203	SER	0	0.004	0.090	21.699	0.017	0.017	0.000	0.000	0.000	0.000
161	C	204	TYR	0	0.117	-0.100	19.070	0.048	0.048	0.000	0.000	0.000	0.000
162	C	204	TYR	0	-0.024	0.128	19.589	0.000	0.000	0.000	0.000	0.000	0.000
163	C	205	GLU	0	0.047	-0.112	20.190	0.042	0.042	0.000	0.000	0.000	0.000
164	C	205	GLU	-1	-0.954	-0.837	23.602	0.143	0.143	0.000	0.000	0.000	0.000
165	C	206	LYS	0	0.084	-0.108	19.567	0.028	0.028	0.000	0.000	0.000	0.000
166	C	206	LYS	1	0.829	1.061	17.044	-0.411	-0.411	0.000	0.000	0.000	0.000
167	C	207	ALA	0	0.089	-0.091	16.166	0.085	0.085	0.000	0.000	0.000	0.000
168	C	207	ALA	0	-0.063	0.109	15.840	-0.010	-0.010	0.000	0.000	0.000	0.000
169	C	208	ALA	0	0.137	-0.088	16.817	0.082	0.082	0.000	0.000	0.000	0.000
170	C	208	ALA	0	-0.098	0.091	20.744	-0.012	-0.012	0.000	0.000	0.000	0.000
171	C	209	ARG	0	0.002	-0.104	19.412	0.020	0.020	0.000	0.000	0.000	0.000
172	C	209	ARG	1	0.908	1.046	20.480	-0.323	-0.323	0.000	0.000	0.000	0.000
173	C	210	PHE	0	0.103	-0.035	15.644	-0.007	-0.007	0.000	0.000	0.000	0.000
174	C	210	PHE	0	-0.097	0.063	11.220	-0.006	-0.006	0.000	0.000	0.000	0.000
175	C	211	LEU	0	0.110	-0.084	15.671	0.100	0.100	0.000	0.000	0.000	0.000
176	C	211	LEU	0	-0.087	0.090	13.498	-0.010	-0.010	0.000	0.000	0.000	0.000
177	C	212	LYS	0	0.123	-0.055	16.540	0.029	0.029	0.000	0.000	0.000	0.000
178	C	212	LYS	1	0.833	1.039	20.920	-0.303	-0.303	0.000	0.000	0.000	0.000
179	C	213	ASN	0	0.103	-0.039	19.313	-0.027	-0.027	0.000	0.000	0.000	0.000
180	C	213	ASN	0	-0.184	0.014	18.480	-0.045	-0.045	0.000	0.000	0.000	0.000
181	C	214	LEU	0	0.036	-0.082	15.806	-0.014	-0.014	0.000	0.000	0.000	0.000
182	C	214	LEU	0	-0.097	0.069	13.052	0.049	0.049	0.000	0.000	0.000	0.000
183	C	215	ASP	0	0.056	-0.106	17.299	0.034	0.034	0.000	0.000	0.000	0.000
184	C	215	ASP	-1	-1.003	-0.852	20.025	0.511	0.511	0.000	0.000	0.000	0.000
185	C	216	VAL	0	0.115	-0.088	17.350	-0.033	-0.033	0.000	0.000	0.000	0.000
186	C	216	VAL	0	-0.110	0.066	15.230	0.007	0.007	0.000	0.000	0.000	0.000
187	C	217	ASP	0	0.114	-0.133	18.693	-0.010	-0.010	0.000	0.000	0.000	0.000
188	C	217	ASP	-1	-0.957	-0.801	22.802	0.267	0.267	0.000	0.000	0.000	0.000
189	C	218	LEU	0	0.047	-0.107	20.678	-0.011	-0.011	0.000	0.000	0.000	0.000
190	C	218	LEU	0	-0.128	0.048	18.193	-0.006	-0.006	0.000	0.000	0.000	0.000
191	C	219	ASP	0	0.118	-0.078	21.516	-0.021	-0.021	0.000	0.000	0.000	0.000
192	C	219	ASP	-1	-0.968	-0.845	25.509	0.228	0.228	0.000	0.000	0.000	0.000
193	C	220	HIS	0	-0.056	-0.130	24.464	-0.027	-0.027	0.000	0.000	0.000	0.000
194	C	220	HIS	0	-0.100	0.103	25.043	-0.016	-0.016	0.000	0.000	0.000	0.000
195	C	221	LEU	0	-0.049	-0.147	20.679	-0.024	-0.024	0.000	0.000	0.000	0.000
196	C	221	LEU	0	-0.002	-0.002	17.914	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:123:ASP)