FMO DATABASE

FMODB ID: ZN86N

Calculation Name: 4FIB-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4FIB

Chain ID: C

ChEMBL ID:

UniProt ID: O05503

Base Structure: X-ray

Registration Date: 2025-07-09

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1004400.352944
FMO2-HF: Nuclear repulsion	955714.612081
FMO2-HF: Total energy	-48685.740863
FMO2-MP2: Total energy	-48824.386113

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:82:MET)

Summations of interaction energy for fragment #1(C:82:MET)

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.
-12.818	-8.816	0.467	-2.074	-2.397	-0.001

Interaction energy analysis for fragmet #1(C:82:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.175 / q_NPA : 0.046

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	83	LYS	1	0.844	1.062	3.307	-3.577	-2.941	0.062	-0.330	-0.367	0.001
5	C	84	VAL	0	0.126	-0.114	3.878	-2.230	-0.556	-0.015	-1.034	-0.626	0.004
6	C	84	VAL	0	-0.072	0.132	8.276	0.044	0.044	0.000	0.000	0.000	0.000
7	C	85	GLY	0	-0.035	-0.121	7.268	0.628	0.628	0.000	0.000	0.000	0.000
8	C	86	SER	0	-0.019	-0.013	3.967	0.882	0.918	0.001	0.034	-0.070	0.000
9	C	86	SER	0	0.005	0.094	2.932	0.284	0.689	0.412	-0.284	-0.535	-0.003
10	C	87	GLN	0	0.062	-0.077	5.293	-0.506	-0.521	-0.002	-0.001	0.017	0.000
11	C	87	GLN	0	-0.074	0.084	8.787	-0.035	-0.035	0.000	0.000	0.000	0.000
12	C	88	VAL	0	0.039	-0.092	6.568	0.159	0.159	0.000	0.000	0.000	0.000
13	C	88	VAL	0	-0.036	0.102	4.555	-0.183	-0.149	-0.001	-0.011	-0.022	0.000
14	C	89	ILE	0	0.100	-0.105	7.544	0.332	0.332	0.000	0.000	0.000	0.000
15	C	89	ILE	0	-0.092	0.114	10.353	0.044	0.044	0.000	0.000	0.000	0.000
16	C	90	ILE	0	0.119	-0.097	9.849	-0.315	-0.315	0.000	0.000	0.000	0.000
17	C	90	ILE	0	-0.118	0.114	11.057	0.012	0.012	0.000	0.000	0.000	0.000
18	C	91	ASN	0	0.023	-0.133	11.388	0.253	0.253	0.000	0.000	0.000	0.000
19	C	91	ASN	0	-0.038	0.123	11.667	0.160	0.160	0.000	0.000	0.000	0.000
20	C	92	THR	0	0.067	-0.084	13.073	0.024	0.024	0.000	0.000	0.000	0.000
21	C	92	THR	0	-0.058	0.083	12.841	0.057	0.057	0.000	0.000	0.000	0.000
22	C	93	SER	0	-0.016	-0.062	15.263	-0.019	-0.019	0.000	0.000	0.000	0.000
23	C	93	SER	0	-0.078	0.037	19.503	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	94	HIS	0	0.218	-0.044	17.390	0.076	0.076	0.000	0.000	0.000	0.000
25	C	94	HIS	1	0.730	0.974	14.488	0.912	0.912	0.000	0.000	0.000	0.000
26	C	95	MET	0	0.130	-0.059	18.822	0.061	0.061	0.000	0.000	0.000	0.000
27	C	95	MET	0	-0.080	0.102	19.500	-0.010	-0.010	0.000	0.000	0.000	0.000
28	C	96	LYS	0	0.006	-0.159	19.997	-0.043	-0.043	0.000	0.000	0.000	0.000
29	C	96	LYS	1	0.915	1.098	23.896	0.361	0.361	0.000	0.000	0.000	0.000
30	C	97	GLY	0	0.002	-0.097	20.990	0.004	0.004	0.000	0.000	0.000	0.000
31	C	98	MET	0	0.141	0.025	16.844	0.019	0.019	0.000	0.000	0.000	0.000
32	C	98	MET	0	-0.070	0.126	14.483	0.026	0.026	0.000	0.000	0.000	0.000
33	C	99	LYS	0	0.128	-0.089	15.770	-0.093	-0.093	0.000	0.000	0.000	0.000
34	C	99	LYS	1	0.749	1.035	15.776	0.731	0.731	0.000	0.000	0.000	0.000
35	C	100	GLY	0	-0.089	-0.136	15.162	0.093	0.093	0.000	0.000	0.000	0.000
36	C	101	ALA	0	0.138	0.026	15.539	0.044	0.044	0.000	0.000	0.000	0.000
37	C	101	ALA	0	-0.092	0.099	15.215	0.005	0.005	0.000	0.000	0.000	0.000
38	C	102	GLU	0	0.079	-0.147	12.534	-0.191	-0.191	0.000	0.000	0.000	0.000
39	C	102	GLU	-1	-1.036	-0.827	13.083	-0.452	-0.452	0.000	0.000	0.000	0.000
40	C	103	ALA	0	0.082	-0.112	10.902	0.193	0.193	0.000	0.000	0.000	0.000
41	C	103	ALA	0	-0.106	0.084	9.973	-0.028	-0.028	0.000	0.000	0.000	0.000
42	C	104	THR	0	0.046	-0.084	8.943	-0.205	-0.205	0.000	0.000	0.000	0.000
43	C	104	THR	0	-0.078	0.071	9.525	0.095	0.095	0.000	0.000	0.000	0.000
44	C	105	VAL	0	0.094	-0.111	6.412	0.314	0.314	0.000	0.000	0.000	0.000
45	C	105	VAL	0	-0.096	0.132	4.463	-0.005	0.019	-0.001	-0.009	-0.014	0.000
46	C	106	THR	0	-0.035	-0.122	7.819	0.305	0.305	0.000	0.000	0.000	0.000
47	C	106	THR	0	-0.029	0.086	11.912	-0.036	-0.036	0.000	0.000	0.000	0.000
48	C	107	GLY	0	-0.023	-0.129	9.666	0.295	0.295	0.000	0.000	0.000	0.000
49	C	108	ALA	0	0.128	0.015	8.111	-0.393	-0.393	0.000	0.000	0.000	0.000
50	C	108	ALA	0	-0.067	0.095	7.355	-0.043	-0.043	0.000	0.000	0.000	0.000
51	C	109	TYR	0	0.000	-0.092	9.354	0.274	0.274	0.000	0.000	0.000	0.000
52	C	109	TYR	0	-0.099	0.063	11.902	0.065	0.065	0.000	0.000	0.000	0.000
53	C	110	ASP	0	0.212	-0.083	11.549	-0.207	-0.207	0.000	0.000	0.000	0.000
54	C	110	ASP	-1	-0.979	-0.800	10.214	-0.333	-0.333	0.000	0.000	0.000	0.000
55	C	111	THR	0	-0.028	-0.061	12.390	0.091	0.091	0.000	0.000	0.000	0.000
56	C	111	THR	0	-0.058	0.025	13.765	0.001	0.001	0.000	0.000	0.000	0.000
57	C	112	THR	0	0.020	-0.106	15.141	-0.021	-0.021	0.000	0.000	0.000	0.000
58	C	112	THR	0	-0.047	0.076	18.863	0.010	0.010	0.000	0.000	0.000	0.000
59	C	113	ALA	0	0.102	-0.087	16.030	0.024	0.024	0.000	0.000	0.000	0.000
60	C	113	ALA	0	-0.069	0.106	15.186	-0.028	-0.028	0.000	0.000	0.000	0.000
61	C	114	TYR	0	0.090	-0.137	17.270	0.016	0.016	0.000	0.000	0.000	0.000
62	C	114	TYR	0	-0.120	0.099	20.787	0.016	0.016	0.000	0.000	0.000	0.000
63	C	115	VAL	0	0.067	-0.098	20.166	-0.051	-0.051	0.000	0.000	0.000	0.000
64	C	115	VAL	0	-0.136	0.099	19.838	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	116	VAL	0	0.042	-0.062	21.855	0.031	0.031	0.000	0.000	0.000	0.000
66	C	116	VAL	0	-0.071	0.071	23.338	0.001	0.001	0.000	0.000	0.000	0.000
67	C	117	SER	0	0.084	-0.080	25.040	-0.028	-0.028	0.000	0.000	0.000	0.000
68	C	117	SER	0	-0.045	0.064	27.720	0.003	0.003	0.000	0.000	0.000	0.000
69	C	118	TYR	0	-0.021	-0.135	28.031	0.017	0.017	0.000	0.000	0.000	0.000
70	C	118	TYR	0	-0.028	0.118	25.589	0.002	0.002	0.000	0.000	0.000	0.000
71	C	119	THR	0	0.038	-0.098	30.284	-0.012	-0.012	0.000	0.000	0.000	0.000
72	C	119	THR	0	-0.041	0.091	34.569	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	120	PRO	0	0.003	-0.086	30.488	0.004	0.004	0.000	0.000	0.000	0.000
74	C	121	THR	0	0.088	0.005	32.335	0.012	0.012	0.000	0.000	0.000	0.000
75	C	121	THR	0	-0.033	0.084	33.043	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	122	ASN	0	-0.008	-0.077	34.155	0.013	0.013	0.000	0.000	0.000	0.000
77	C	122	ASN	0	-0.078	0.064	32.375	-0.004	-0.004	0.000	0.000	0.000	0.000
78	C	123	GLY	0	0.012	-0.088	35.773	0.003	0.003	0.000	0.000	0.000	0.000
79	C	124	GLY	0	-0.037	-0.011	33.204	0.002	0.002	0.000	0.000	0.000	0.000
80	C	125	GLN	0	0.088	-0.016	33.323	0.009	0.009	0.000	0.000	0.000	0.000
81	C	125	GLN	0	-0.055	0.106	32.274	0.000	0.000	0.000	0.000	0.000	0.000
82	C	126	ARG	0	0.131	-0.076	31.932	-0.011	-0.011	0.000	0.000	0.000	0.000
83	C	126	ARG	1	0.860	1.072	31.669	0.225	0.225	0.000	0.000	0.000	0.000
84	C	127	VAL	0	0.037	-0.120	27.793	0.003	0.003	0.000	0.000	0.000	0.000
85	C	127	VAL	0	-0.097	0.106	25.712	-0.005	-0.005	0.000	0.000	0.000	0.000
86	C	128	ASP	0	0.070	-0.101	27.864	0.004	0.004	0.000	0.000	0.000	0.000
87	C	128	ASP	-1	-0.973	-0.838	28.062	-0.285	-0.285	0.000	0.000	0.000	0.000
88	C	129	HIS	0	0.085	-0.088	24.946	-0.016	-0.016	0.000	0.000	0.000	0.000
89	C	129	HIS	0	-0.143	0.052	24.050	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	130	HIS	0	0.144	-0.102	22.519	-0.036	-0.036	0.000	0.000	0.000	0.000
91	C	130	HIS	0	-0.106	0.072	20.891	-0.011	-0.011	0.000	0.000	0.000	0.000
92	C	131	LYS	0	0.069	-0.102	18.108	0.032	0.032	0.000	0.000	0.000	0.000
93	C	131	LYS	1	0.852	1.066	17.099	0.657	0.657	0.000	0.000	0.000	0.000
94	C	132	TRP	0	0.075	-0.098	16.832	-0.008	-0.008	0.000	0.000	0.000	0.000
95	C	132	TRP	0	-0.057	0.077	13.913	0.025	0.025	0.000	0.000	0.000	0.000
96	C	133	VAL	0	-0.031	-0.094	18.207	-0.028	-0.028	0.000	0.000	0.000	0.000
97	C	133	VAL	0	-0.064	0.085	21.485	0.008	0.008	0.000	0.000	0.000	0.000
98	C	134	ILE	0	0.073	-0.089	17.582	0.002	0.002	0.000	0.000	0.000	0.000
99	C	134	ILE	0	-0.088	0.093	15.497	-0.016	-0.016	0.000	0.000	0.000	0.000
100	C	135	GLN	0	0.194	-0.085	18.847	0.027	0.027	0.000	0.000	0.000	0.000
101	C	135	GLN	0	-0.056	0.116	19.850	-0.021	-0.021	0.000	0.000	0.000	0.000
102	C	136	GLU	0	0.001	-0.138	19.964	0.043	0.043	0.000	0.000	0.000	0.000
103	C	136	GLU	-1	-0.872	-0.790	18.274	-0.402	-0.402	0.000	0.000	0.000	0.000
104	C	137	GLU	0	-0.016	-0.124	21.589	0.028	0.028	0.000	0.000	0.000	0.000
105	C	137	GLU	-1	-0.847	-0.764	19.517	-0.536	-0.536	0.000	0.000	0.000	0.000
106	C	138	ILE	0	0.094	-0.123	22.751	0.000	0.000	0.000	0.000	0.000	0.000
107	C	138	ILE	0	-0.060	0.138	23.660	0.001	0.001	0.000	0.000	0.000	0.000
108	C	139	LYS	0	0.162	-0.075	25.700	0.008	0.008	0.000	0.000	0.000	0.000
109	C	139	LYS	1	0.800	1.044	29.944	0.156	0.156	0.000	0.000	0.000	0.000
110	C	140	ASP	0	0.030	-0.120	29.067	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	140	ASP	-1	-1.036	-0.868	31.693	-0.135	-0.135	0.000	0.000	0.000	0.000
112	C	141	ALA	0	0.073	-0.114	26.204	0.020	0.020	0.000	0.000	0.000	0.000
113	C	141	ALA	0	-0.031	0.139	25.541	-0.006	-0.006	0.000	0.000	0.000	0.000
114	C	142	GLY	0	-0.055	-0.124	26.474	0.012	0.012	0.000	0.000	0.000	0.000
115	C	143	ASP	0	0.094	0.016	23.598	-0.029	-0.029	0.000	0.000	0.000	0.000
116	C	143	ASP	-1	-1.010	-0.853	22.926	-0.130	-0.130	0.000	0.000	0.000	0.000
117	C	144	LYS	0	0.105	-0.119	24.246	0.004	0.004	0.000	0.000	0.000	0.000
118	C	144	LYS	1	0.825	1.062	27.916	0.117	0.117	0.000	0.000	0.000	0.000
119	C	145	THR	0	-0.009	-0.014	23.493	-0.010	-0.010	0.000	0.000	0.000	0.000
120	C	145	THR	0	-0.068	0.025	21.632	-0.008	-0.008	0.000	0.000	0.000	0.000
121	C	146	LEU	0	0.125	-0.118	24.197	0.024	0.024	0.000	0.000	0.000	0.000
122	C	146	LEU	0	-0.059	0.112	24.887	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	147	GLN	0	0.067	-0.152	24.977	-0.023	-0.023	0.000	0.000	0.000	0.000
124	C	147	GLN	0	-0.105	0.118	28.187	0.009	0.009	0.000	0.000	0.000	0.000
125	C	148	PRO	0	-0.042	-0.130	25.394	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	149	GLY	0	-0.013	0.003	27.809	0.018	0.018	0.000	0.000	0.000	0.000
127	C	150	ASP	0	0.107	0.012	29.885	0.012	0.012	0.000	0.000	0.000	0.000
128	C	150	ASP	-1	-0.930	-0.834	29.055	-0.175	-0.175	0.000	0.000	0.000	0.000
129	C	151	GLN	0	0.072	-0.123	30.514	-0.018	-0.018	0.000	0.000	0.000	0.000
130	C	151	GLN	0	-0.109	0.101	33.812	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	152	VAL	0	0.009	-0.110	29.301	0.018	0.018	0.000	0.000	0.000	0.000
132	C	152	VAL	0	-0.013	0.104	27.281	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	153	ILE	0	0.084	-0.094	30.378	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	153	ILE	0	-0.086	0.099	31.022	0.002	0.002	0.000	0.000	0.000	0.000
135	C	154	LEU	0	0.124	-0.104	26.858	0.000	0.000	0.000	0.000	0.000	0.000
136	C	154	LEU	0	-0.063	0.125	25.023	-0.007	-0.007	0.000	0.000	0.000	0.000
137	C	155	GLU	0	0.033	-0.153	26.101	0.017	0.017	0.000	0.000	0.000	0.000
138	C	155	GLU	-1	-0.977	-0.810	26.027	-0.205	-0.205	0.000	0.000	0.000	0.000
139	C	156	ALA	0	0.073	-0.120	22.928	0.015	0.015	0.000	0.000	0.000	0.000
140	C	156	ALA	0	-0.050	0.133	22.319	-0.009	-0.009	0.000	0.000	0.000	0.000
141	C	157	SER	0	-0.015	-0.110	23.643	0.013	0.013	0.000	0.000	0.000	0.000
142	C	157	SER	0	-0.067	0.063	24.798	0.009	0.009	0.000	0.000	0.000	0.000
143	C	158	HIS	0	0.114	-0.079	21.402	0.011	0.011	0.000	0.000	0.000	0.000
144	C	158	HIS	1	0.758	0.964	19.246	0.534	0.534	0.000	0.000	0.000	0.000
145	C	159	MET	0	0.033	-0.094	22.314	-0.015	-0.015	0.000	0.000	0.000	0.000
146	C	159	MET	0	-0.041	0.125	23.402	-0.010	-0.010	0.000	0.000	0.000	0.000
147	C	160	LYS	0	0.054	-0.103	25.416	0.009	0.009	0.000	0.000	0.000	0.000
148	C	160	LYS	1	0.895	1.062	29.042	0.243	0.243	0.000	0.000	0.000	0.000
149	C	161	GLY	0	-0.007	-0.101	29.041	-0.004	-0.004	0.000	0.000	0.000	0.000
150	C	162	MET	0	0.176	0.035	26.681	0.017	0.017	0.000	0.000	0.000	0.000
151	C	162	MET	0	-0.148	0.108	22.345	-0.011	-0.011	0.000	0.000	0.000	0.000
152	C	163	LYS	0	0.107	-0.068	28.152	0.000	0.000	0.000	0.000	0.000	0.000
153	C	163	LYS	1	0.821	1.047	27.834	0.225	0.225	0.000	0.000	0.000	0.000
154	C	164	GLY	0	-0.052	-0.140	29.004	0.014	0.014	0.000	0.000	0.000	0.000
155	C	165	ALA	0	0.071	0.002	30.418	0.019	0.019	0.000	0.000	0.000	0.000
156	C	165	ALA	0	-0.054	0.110	29.912	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	166	THR	0	0.037	-0.111	30.810	-0.010	-0.010	0.000	0.000	0.000	0.000
158	C	166	THR	0	-0.026	0.081	33.695	0.007	0.007	0.000	0.000	0.000	0.000
159	C	167	ALA	0	0.038	-0.107	28.617	0.006	0.006	0.000	0.000	0.000	0.000
160	C	167	ALA	0	-0.103	0.093	28.035	-0.006	-0.006	0.000	0.000	0.000	0.000
161	C	168	GLU	0	0.062	-0.139	29.906	0.008	0.008	0.000	0.000	0.000	0.000
162	C	168	GLU	-1	-1.022	-0.826	30.155	-0.201	-0.201	0.000	0.000	0.000	0.000
163	C	169	ILE	0	0.097	-0.113	26.309	-0.026	-0.026	0.000	0.000	0.000	0.000
164	C	169	ILE	0	-0.141	0.121	24.791	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	170	ASP	0	0.133	-0.092	25.703	0.025	0.025	0.000	0.000	0.000	0.000
166	C	170	ASP	-1	-0.897	-0.774	25.063	-0.296	-0.296	0.000	0.000	0.000	0.000
167	C	171	SER	0	-0.019	-0.127	22.664	0.021	0.021	0.000	0.000	0.000	0.000
168	C	171	SER	0	-0.029	0.072	21.694	-0.021	-0.021	0.000	0.000	0.000	0.000
169	C	172	ALA	0	0.118	-0.111	20.670	-0.026	-0.026	0.000	0.000	0.000	0.000
170	C	172	ALA	0	-0.047	0.134	21.591	0.008	0.008	0.000	0.000	0.000	0.000
171	C	173	GLU	0	0.032	-0.170	16.999	0.060	0.060	0.000	0.000	0.000	0.000
172	C	173	GLU	-1	-1.005	-0.810	14.207	-0.715	-0.715	0.000	0.000	0.000	0.000
173	C	174	LYS	0	0.135	-0.062	15.893	-0.051	-0.051	0.000	0.000	0.000	0.000
174	C	174	LYS	1	0.821	1.055	14.623	0.143	0.143	0.000	0.000	0.000	0.000
175	C	175	THR	0	-0.019	-0.087	11.776	0.066	0.066	0.000	0.000	0.000	0.000
176	C	175	THR	0	-0.025	0.062	11.109	-0.091	-0.091	0.000	0.000	0.000	0.000
177	C	176	THR	0	0.092	-0.071	8.459	0.225	0.225	0.000	0.000	0.000	0.000
178	C	176	THR	0	-0.071	0.062	7.324	-0.022	-0.022	0.000	0.000	0.000	0.000
179	C	177	VAL	0	0.001	-0.128	9.646	-0.306	-0.306	0.000	0.000	0.000	0.000
180	C	177	VAL	0	-0.106	0.112	11.971	0.034	0.034	0.000	0.000	0.000	0.000
181	C	178	TYR	0	0.097	-0.103	7.650	0.234	0.234	0.000	0.000	0.000	0.000
182	C	178	TYR	0	-0.072	0.110	4.714	-0.449	-0.388	-0.001	-0.017	-0.043	0.000
183	C	179	MET	0	0.112	-0.105	9.026	0.174	0.174	0.000	0.000	0.000	0.000
184	C	179	MET	0	-0.112	0.081	11.975	0.105	0.105	0.000	0.000	0.000	0.000
185	C	180	VAL	0	-0.035	-0.112	9.803	-0.243	-0.243	0.000	0.000	0.000	0.000
186	C	180	VAL	0	-0.039	0.115	8.668	-0.004	-0.004	0.000	0.000	0.000	0.000
187	C	181	ASP	0	0.192	-0.095	11.284	0.141	0.141	0.000	0.000	0.000	0.000
188	C	181	ASP	-1	-0.915	-0.806	13.387	-0.606	-0.606	0.000	0.000	0.000	0.000
189	C	182	TYR	0	-0.017	-0.092	12.982	-0.085	-0.085	0.000	0.000	0.000	0.000
190	C	182	TYR	0	-0.038	0.091	13.631	0.010	0.010	0.000	0.000	0.000	0.000
191	C	183	THR	0	0.045	-0.087	15.315	0.045	0.045	0.000	0.000	0.000	0.000
192	C	183	THR	0	-0.043	0.069	18.332	0.024	0.024	0.000	0.000	0.000	0.000
193	C	184	SER	0	0.152	-0.046	18.786	-0.040	-0.040	0.000	0.000	0.000	0.000
194	C	184	SER	0	-0.067	0.074	21.233	0.004	0.004	0.000	0.000	0.000	0.000
195	C	185	THR	0	-0.023	-0.111	20.381	0.045	0.045	0.000	0.000	0.000	0.000
196	C	185	THR	0	-0.014	0.092	19.120	0.006	0.006	0.000	0.000	0.000	0.000
197	C	186	THR	0	-0.012	-0.070	21.756	0.030	0.030	0.000	0.000	0.000	0.000
198	C	186	THR	0	-0.071	0.043	23.235	0.005	0.005	0.000	0.000	0.000	0.000
199	C	187	SER	0	0.019	-0.091	24.208	0.029	0.029	0.000	0.000	0.000	0.000
200	C	187	SER	0	-0.017	0.087	24.513	-0.009	-0.009	0.000	0.000	0.000	0.000
201	C	188	GLY	0	-0.009	-0.077	23.846	0.025	0.025	0.000	0.000	0.000	0.000
202	C	189	GLU	0	0.052	-0.015	23.824	0.014	0.014	0.000	0.000	0.000	0.000
203	C	189	GLU	-1	-1.024	-0.862	22.307	-0.362	-0.362	0.000	0.000	0.000	0.000
204	C	190	LYS	0	0.106	-0.093	20.304	-0.040	-0.040	0.000	0.000	0.000	0.000
205	C	190	LYS	1	0.832	1.027	20.017	0.305	0.305	0.000	0.000	0.000	0.000
206	C	191	VAL	0	0.123	-0.112	18.625	0.056	0.056	0.000	0.000	0.000	0.000
207	C	191	VAL	0	-0.070	0.147	17.632	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	192	LYS	0	0.031	-0.099	17.073	-0.064	-0.064	0.000	0.000	0.000	0.000
209	C	192	LYS	1	0.834	1.043	17.449	0.427	0.427	0.000	0.000	0.000	0.000
210	C	193	ASN	0	0.090	-0.058	14.624	0.025	0.025	0.000	0.000	0.000	0.000
211	C	193	ASN	0	-0.143	0.050	15.183	-0.048	-0.048	0.000	0.000	0.000	0.000
212	C	194	HIS	0	0.205	-0.099	14.804	0.079	0.079	0.000	0.000	0.000	0.000
213	C	194	HIS	0	-0.124	0.099	13.943	0.060	0.060	0.000	0.000	0.000	0.000
214	C	195	LYS	0	0.053	-0.098	13.743	-0.182	-0.182	0.000	0.000	0.000	0.000
215	C	195	LYS	1	0.838	1.047	15.945	0.552	0.552	0.000	0.000	0.000	0.000
216	C	196	TRP	0	0.084	-0.120	13.274	0.124	0.124	0.000	0.000	0.000	0.000
217	C	196	TRP	0	-0.085	0.080	12.658	-0.009	-0.009	0.000	0.000	0.000	0.000
218	C	197	VAL	0	-0.070	-0.127	10.596	0.237	0.237	0.000	0.000	0.000	0.000
219	C	197	VAL	0	-0.049	0.112	8.688	0.002	0.002	0.000	0.000	0.000	0.000
220	C	198	THR	0	0.107	-0.065	9.273	-0.198	-0.198	0.000	0.000	0.000	0.000
221	C	198	THR	0	0.009	0.083	10.237	-0.011	-0.011	0.000	0.000	0.000	0.000
222	C	199	GLU	0	0.150	-0.084	6.058	-0.072	-0.072	0.000	0.000	0.000	0.000
223	C	199	GLU	-1	-0.932	-0.815	3.908	-5.064	-4.628	0.005	-0.171	-0.270	-0.001
224	C	200	ASP	0	0.097	-0.127	6.801	-0.184	-0.184	0.000	0.000	0.000	0.000
225	C	200	ASP	-1	-1.036	-0.845	10.570	-1.149	-1.149	0.000	0.000	0.000	0.000
226	C	201	GLU	0	0.003	-0.102	9.566	0.211	0.211	0.000	0.000	0.000	0.000
227	C	201	GLU	-1	-0.886	-0.811	10.667	-1.094	-1.094	0.000	0.000	0.000	0.000
228	C	202	LEU	0	0.039	-0.134	6.947	0.539	0.539	0.000	0.000	0.000	0.000
229	C	202	LEU	0	-0.079	0.105	5.566	-0.060	-0.060	0.000	0.000	0.000	0.000
230	C	203	LEU	0	0.086	-0.099	8.165	-0.101	-0.101	0.000	0.000	0.000	0.000
231	C	203	LEU	0	-0.107	0.089	10.068	0.100	0.100	0.000	0.000	0.000	0.000
232	C	204	GLU	0	0.111	-0.111	6.781	-0.365	-0.365	0.000	0.000	0.000	0.000
233	C	204	GLU	-1	-0.958	-0.813	3.524	-3.329	-2.618	0.007	-0.251	-0.467	-0.002
234	C	205	HIS	0	-0.100	-0.132	7.706	0.314	0.314	0.000	0.000	0.000	0.000
235	C	205	HIS	0	0.050	0.022	9.219	-0.138	-0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:82:MET)