FMO DATABASE

FMODB ID: N6LYQ

Calculation Name: 6WOO-q-Other547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | n-carboxy-l-threonine | zinc ion

Ligand 3-letter code: GDP | U6A | ZN

Ligand of Interest (LOI):

PDB ID: 6WOO

Chain ID: q

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2408205.812997
FMO2-HF: Nuclear repulsion	2322002.025706
FMO2-HF: Total energy	-86203.787291
FMO2-MP2: Total energy	-86452.433419

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
128.096	130.874	0.948	-1.344	-2.38	-0.013

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.888 / q_NPA : 0.930

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	3	LYS	1	1.001	1.009	3.882	42.517	43.533	-0.009	-0.381	-0.625	0.000
4	A	4	ILE	0	0.033	0.023	2.151	-11.392	-10.174	0.951	-0.843	-1.326	-0.012
5	A	5	THR	0	0.045	0.018	3.010	5.499	5.950	0.007	-0.114	-0.343	-0.001
6	A	6	SER	0	0.016	-0.007	4.983	8.417	8.510	-0.001	-0.006	-0.086	0.000
7	A	7	SER	0	-0.035	-0.006	6.826	4.861	4.861	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.061	0.029	8.211	0.357	0.357	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.020	-0.013	8.382	2.339	2.339	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.845	0.915	10.704	22.991	22.991	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.848	-0.918	12.733	-20.387	-20.387	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.020	0.003	13.000	1.167	1.167	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.012	14.751	1.195	1.195	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.918	0.961	16.787	15.684	15.684	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.948	-0.986	18.181	-15.075	-15.075	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.000	0.030	18.506	0.636	0.636	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.025	0.019	20.373	0.936	0.936	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.863	0.933	22.962	12.642	12.642	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.077	0.050	23.059	0.599	0.599	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.005	-0.025	26.335	0.243	0.243	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.043	-0.020	28.907	0.562	0.562	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.859	-0.935	22.103	-13.769	-13.769	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.007	-0.042	24.196	0.184	0.184	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.853	0.928	26.297	9.915	9.915	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.875	0.942	26.631	11.856	11.856	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.900	0.967	29.928	9.925	9.925	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.012	-0.013	31.880	-0.302	-0.302	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.029	0.010	32.193	0.126	0.126	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.016	0.016	27.711	-0.241	-0.241	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.789	-0.885	25.025	-11.903	-11.903	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.045	-0.035	24.096	-0.491	-0.491	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.039	-0.008	18.026	0.050	0.050	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.966	-0.980	20.303	-14.317	-14.317	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.046	0.031	13.606	-0.644	-0.644	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.004	-0.005	18.195	0.666	0.666	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.013	16.142	-0.625	-0.625	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.043	0.031	14.834	0.550	0.550	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.045	-0.020	14.273	-0.968	-0.968	0.000	0.000	0.000	0.000
39	A	39	LYS	1	1.032	1.015	16.427	15.501	15.501	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.053	-0.023	18.761	0.692	0.692	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.043	-0.001	18.962	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.788	-0.871	23.336	-11.779	-11.779	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.017	-0.037	26.582	-0.075	-0.075	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.065	-0.035	26.422	0.304	0.304	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.945	0.966	29.487	8.778	8.778	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.896	-0.948	30.532	-9.718	-9.718	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.853	0.932	32.060	8.694	8.694	0.000	0.000	0.000	0.000
48	A	48	ARG	1	1.017	1.012	23.416	12.788	12.788	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.036	0.004	27.045	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.032	-0.016	27.469	0.276	0.276	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.030	0.039	26.990	0.321	0.321	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.065	-0.027	25.847	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.017	0.022	22.045	0.450	0.450	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.889	0.933	23.916	11.075	11.075	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.035	0.009	19.412	-0.424	-0.424	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.037	0.017	22.285	0.370	0.370	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.006	0.003	20.325	-0.130	-0.130	0.000	0.000	0.000	0.000
58	A	58	CYS	0	0.012	0.022	23.253	0.134	0.134	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.012	0.004	22.995	-0.240	-0.240	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.982	0.990	24.270	10.328	10.328	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.014	0.017	27.032	0.208	0.208	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.100	-0.066	29.455	0.583	0.583	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.026	0.021	32.539	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.049	-0.024	35.320	0.213	0.213	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.037	0.016	37.049	-0.188	-0.188	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.014	0.006	39.782	0.224	0.224	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.031	0.010	41.989	-0.164	-0.164	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.059	-0.034	42.723	0.060	0.060	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.013	-0.002	45.226	0.120	0.120	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.827	-0.933	46.526	-6.327	-6.327	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.047	-0.038	50.139	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.001	0.006	48.725	0.070	0.070	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.756	-0.888	43.567	-7.428	-7.428	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.001	0.003	46.889	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.883	-0.958	49.297	-6.037	-6.037	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.842	0.933	44.267	7.034	7.034	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.004	-0.011	43.781	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.928	0.979	45.374	5.986	5.986	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.032	-0.010	45.979	0.136	0.136	0.000	0.000	0.000	0.000
80	A	80	CYS	-1	-0.885	-0.894	40.966	-7.965	-7.965	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.057	-0.062	42.207	0.168	0.168	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.108	-0.060	42.529	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.877	-0.947	44.789	-6.888	-6.888	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.018	-0.014	47.739	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.057	-0.027	48.150	0.140	0.140	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.068	0.050	50.653	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.006	-0.007	52.827	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.902	-0.944	53.848	-5.510	-5.510	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.853	-0.926	52.940	-5.799	-5.799	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.002	-0.013	49.484	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.964	0.978	51.919	5.774	5.774	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.903	0.945	55.033	5.552	5.552	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.010	0.009	48.275	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.014	-0.038	48.727	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.973	1.014	51.602	5.456	5.456	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.026	0.010	53.881	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	97	LYS	1	1.033	1.001	51.479	5.934	5.934	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.937	0.957	49.505	5.914	5.914	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.043	0.037	48.370	-0.158	-0.158	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.082	0.050	44.411	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.863	0.927	44.161	6.596	6.596	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.897	0.943	43.291	6.632	6.632	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.069	0.053	42.645	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.050	0.012	40.098	-0.163	-0.163	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.897	0.957	38.856	7.621	7.621	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.929	0.965	38.186	7.285	7.285	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.034	0.016	38.265	-0.205	-0.205	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.002	-0.025	33.450	0.159	0.159	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.006	0.016	34.889	-0.247	-0.247	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.028	-0.016	36.491	0.216	0.216	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.027	0.024	38.363	-0.227	-0.227	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.011	-0.014	40.971	0.191	0.191	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.093	0.024	43.183	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.813	-0.924	42.258	-7.398	-7.398	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.028	-0.008	45.719	0.102	0.102	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.058	-0.035	47.143	0.122	0.122	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.033	-0.002	42.351	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.967	0.987	45.459	6.087	6.087	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.000	-0.013	48.817	0.103	0.103	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.014	0.027	43.408	0.053	0.053	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.006	-0.003	45.086	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.919	0.964	46.234	6.246	6.246	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.024	-0.019	48.967	0.066	0.066	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.068	0.036	41.993	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.043	0.024	42.783	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.021	-0.015	42.288	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.023	-0.004	43.939	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.024	-0.002	39.422	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.006	0.004	39.068	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.892	0.939	32.363	9.501	9.501	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.017	0.009	34.133	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.035	0.029	32.224	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.811	0.914	33.156	9.038	9.038	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	0.000	35.929	0.284	0.284	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.012	0.017	36.462	-0.208	-0.208	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.000	-0.004	33.886	-0.180	-0.180	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.037	-0.009	36.551	0.127	0.127	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.004	-0.011	37.975	-0.252	-0.252	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.018	-0.002	40.475	0.145	0.145	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.005	0.014	43.749	-0.147	-0.147	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.025	-0.012	46.712	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.789	-0.856	40.792	-7.666	-7.666	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.854	-0.932	38.026	-8.126	-8.126	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.089	-0.031	40.521	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.013	-0.028	37.796	-0.131	-0.131	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.040	34.473	-0.252	-0.252	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.875	0.933	33.541	7.550	7.550	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.054	-0.016	32.666	-0.191	-0.191	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.010	-0.001	27.770	-0.305	-0.305	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.772	-0.862	29.404	-9.741	-9.741	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.033	-0.025	30.269	-0.242	-0.242	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.840	0.900	30.248	8.982	8.982	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.063	0.006	25.388	-0.397	-0.397	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.067	-0.005	25.788	-0.479	-0.479	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.018	0.021	22.971	0.559	0.559	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.842	0.897	26.992	10.145	10.145	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.093	0.047	21.323	-0.145	-0.145	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.018	-0.021	26.385	0.124	0.124	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.022	0.037	23.471	0.114	0.114	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.979	0.985	27.476	9.085	9.085	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.903	0.922	31.002	8.895	8.895	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.029	0.021	27.804	0.152	0.152	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.014	0.011	23.636	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.019	-0.006	23.519	-0.550	-0.550	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.009	-0.018	22.793	0.526	0.526	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.000	0.008	21.018	-0.547	-0.547	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.049	-0.014	19.569	0.749	0.749	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.003	-0.003	19.731	-0.643	-0.643	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.048	-0.029	15.885	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.083	0.046	19.199	-0.395	-0.395	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.010	-0.027	21.786	0.129	0.129	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.007	0.004	22.943	-0.329	-0.329	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.887	-0.949	24.019	-11.305	-11.305	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.069	-0.013	22.529	0.540	0.540	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.838	-0.931	21.177	-13.755	-13.755	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.882	-0.960	17.958	-15.577	-15.577	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.904	-0.947	14.210	-22.311	-22.311	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.045	-0.005	15.440	-1.093	-1.093	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.006	0.015	16.825	-0.550	-0.550	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.017	-0.004	10.613	-0.863	-0.863	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.020	-0.001	11.639	-3.015	-3.015	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.001	-0.009	13.554	-0.428	-0.428	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.025	0.020	11.128	0.420	0.420	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.001	-0.006	7.417	-0.895	-0.895	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.028	0.006	11.377	0.672	0.672	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.018	0.004	14.912	1.099	1.099	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.006	0.003	10.918	0.838	0.838	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.007	-0.006	12.977	0.317	0.317	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.040	-0.027	15.168	1.071	1.071	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.009	0.016	16.580	1.024	1.024	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.073	-0.038	14.558	0.678	0.678	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.071	0.049	17.605	0.026	0.026	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.092	-0.041	20.547	0.772	0.772	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.093	-0.048	18.698	0.584	0.584	0.000	0.000	0.000	0.000
195	A	195	LYS	0	0.100	0.073	19.960	-0.419	-0.419	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.851	0.898	16.025	15.673	15.673	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.068	0.020	11.589	-0.985	-0.985	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.037	-0.005	12.603	0.040	0.040	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.051	0.006	9.208	0.819	0.819	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.043	-0.024	6.941	-2.695	-2.695	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.023	-0.001	5.633	-5.681	-5.681	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.069	0.034	8.217	2.964	2.964	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.053	-0.039	11.487	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.002	0.009	7.602	0.843	0.843	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.042	0.009	12.096	0.743	0.743	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.008	0.008	14.286	-0.275	-0.275	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.907	0.970	16.853	13.768	13.768	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.072	0.037	20.242	0.269	0.269	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.073	-0.037	22.494	0.848	0.848	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.037	-0.016	24.611	0.440	0.440	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.000	-0.012	21.707	-0.582	-0.582	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.005	0.022	20.494	0.403	0.403	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.039	-0.017	20.633	-0.442	-0.442	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.051	0.025	15.683	-0.243	-0.243	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.891	0.930	16.158	14.448	14.448	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.010	0.010	9.976	-0.979	-0.979	0.000	0.000	0.000	0.000
217	A	217	TYR	-1	-0.944	-0.947	5.466	-23.581	-23.581	0.000	0.000	0.000	0.000

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