FMO DATABASE

FMODB ID: N6LZQ

Calculation Name: 6WOO-A-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: A

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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2356348.422665
FMO2-HF: Nuclear repulsion	2277972.215703
FMO2-HF: Total energy	-78376.206961
FMO2-MP2: Total energy	-78610.511215

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
8.089	11.126	0.581	-1.713	-1.905	-0.009

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.925

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	4	PRO	0	-0.039	-0.031	2.902	-9.424	-6.547	0.582	-1.704	-1.756	-0.009
4	A	5	ALA	0	-0.031	-0.008	4.350	4.283	4.443	-0.001	-0.009	-0.149	0.000
5	A	6	THR	0	0.068	0.048	5.953	2.875	2.875	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.090	-0.057	8.661	1.707	1.707	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.816	-0.925	8.247	-29.573	-29.573	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.048	-0.011	10.760	1.440	1.440	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.031	0.020	14.389	0.730	0.730	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.050	0.015	16.907	0.397	0.397	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.860	-0.934	20.287	-13.931	-13.931	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.790	-0.877	18.044	-15.538	-15.538	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.008	0.001	19.178	0.388	0.388	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.062	-0.041	20.874	0.872	0.872	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.007	0.010	23.446	0.509	0.509	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.021	-0.019	19.509	0.383	0.383	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.017	-0.011	22.995	0.382	0.382	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.018	0.031	26.126	0.425	0.425	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.041	-0.021	27.041	0.387	0.387	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.007	-0.019	29.066	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.030	-0.031	23.330	0.198	0.198	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.051	0.000	21.549	0.110	0.110	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.037	-0.002	26.170	0.089	0.089	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.028	-0.015	29.529	0.418	0.418	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.054	-0.027	27.497	0.173	0.173	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.850	0.934	29.399	9.482	9.482	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.004	0.008	31.546	-0.208	-0.208	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.013	0.006	34.061	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.034	-0.002	28.270	-0.260	-0.260	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.028	0.022	27.868	0.279	0.279	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.008	-0.010	28.081	-0.462	-0.462	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.004	0.001	22.862	-0.452	-0.452	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.842	-0.934	23.364	-12.758	-12.758	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.003	0.013	18.490	0.024	0.024	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.051	-0.030	16.812	-1.109	-1.109	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.046	0.020	20.980	0.220	0.220	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.074	-0.053	19.976	-0.629	-0.629	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.001	-0.004	23.944	0.405	0.405	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.025	0.027	27.530	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.909	0.959	30.536	8.744	8.744	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.031	0.004	32.917	0.147	0.147	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.924	-0.975	36.481	-7.815	-7.815	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.007	0.027	36.990	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.033	-0.020	33.129	0.024	0.024	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.056	0.026	28.206	0.109	0.109	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.024	0.002	25.076	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.001	0.013	21.525	-0.158	-0.158	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.046	-0.020	17.425	-0.653	-0.653	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.059	0.021	18.852	-0.567	-0.567	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.058	0.034	15.193	-0.487	-0.487	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.911	0.948	14.292	15.345	15.345	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.009	-0.030	14.942	-0.878	-0.878	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.020	0.022	11.246	-0.759	-0.759	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.910	-0.956	8.967	-29.458	-29.458	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.821	0.904	11.369	16.960	16.960	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.009	0.018	13.669	0.119	0.119	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.047	0.020	9.500	-0.435	-0.435	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.083	-0.040	9.171	-1.358	-1.358	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.036	0.010	11.206	0.013	0.013	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.031	0.013	13.892	0.501	0.501	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.891	0.941	5.534	40.238	40.238	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.016	-0.001	12.024	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.024	0.001	14.139	0.881	0.881	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.006	-0.005	14.101	0.636	0.636	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.049	-0.006	13.118	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.043	-0.016	15.084	0.592	0.592	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.053	-0.021	18.879	0.353	0.353	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.055	-0.050	20.352	0.307	0.307	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.002	0.012	23.047	-0.152	-0.152	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.915	-0.958	24.083	-10.899	-10.899	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.765	-0.840	24.193	-11.764	-11.764	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.022	-0.014	21.373	-0.278	-0.278	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.012	0.003	24.278	0.452	0.452	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.007	0.007	26.327	-0.299	-0.299	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.044	-0.025	27.517	0.523	0.523	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.013	-0.039	29.223	-0.214	-0.214	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.041	-0.027	31.902	0.344	0.344	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.786	0.866	30.578	10.009	10.009	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.071	0.022	34.722	-0.279	-0.279	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.057	-0.044	33.326	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.078	0.046	31.121	-0.239	-0.239	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.006	0.017	31.668	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.850	0.896	33.604	9.002	9.002	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.003	0.016	28.771	-0.126	-0.126	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.048	0.022	28.040	-0.305	-0.305	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.008	0.011	29.537	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.841	0.929	29.870	10.132	10.132	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.000	0.001	21.714	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.007	0.007	26.781	-0.235	-0.235	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.038	-0.020	28.819	0.024	0.024	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.037	-0.023	26.532	0.498	0.498	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.012	-0.018	22.728	-0.429	-0.429	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.012	0.012	25.085	-0.191	-0.191	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.048	0.038	24.877	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.025	0.011	26.940	0.370	0.370	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.017	-0.011	29.889	-0.121	-0.121	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.021	-0.018	31.453	0.336	0.336	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.005	0.013	33.499	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.014	-0.004	34.756	0.272	0.272	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.935	0.947	36.991	7.388	7.388	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.031	0.010	32.141	0.085	0.085	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.034	-0.012	36.763	0.085	0.085	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.022	0.003	37.807	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.049	-0.022	37.834	0.247	0.247	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.030	-0.028	34.571	0.114	0.114	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.009	-0.009	30.031	-0.156	-0.156	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.016	0.014	33.466	0.054	0.054	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.030	-0.034	36.202	0.127	0.127	0.000	0.000	0.000	0.000
109	A	110	TYR	0	0.072	0.027	37.549	0.048	0.048	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.011	0.013	38.945	0.063	0.063	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.048	-0.007	39.976	0.191	0.191	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.984	0.970	40.478	6.751	6.751	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.008	-0.001	38.505	-0.168	-0.168	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.004	0.033	34.595	-0.167	-0.167	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.843	0.909	31.723	9.033	9.033	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.894	-0.951	30.180	-9.654	-9.654	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.033	-0.001	26.047	-0.263	-0.263	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.844	0.886	22.135	13.097	13.097	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.030	-0.007	18.615	-0.729	-0.729	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.017	0.018	22.455	0.525	0.525	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.024	-0.006	20.668	-0.585	-0.585	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.013	0.002	24.009	0.599	0.599	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.005	-0.007	25.626	-0.326	-0.326	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.769	-0.870	27.734	-9.883	-9.883	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.048	0.021	26.910	0.230	0.230	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.891	0.943	29.116	9.503	9.503	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.063	-0.036	32.631	0.302	0.302	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.740	-0.856	30.677	-9.686	-9.686	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.019	0.014	31.787	-0.167	-0.167	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.054	-0.036	32.694	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.000	0.005	30.263	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.038	0.032	27.064	-0.156	-0.156	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.898	0.966	29.503	9.351	9.351	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.727	-0.855	32.580	-8.781	-8.781	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.062	0.029	27.362	0.072	0.072	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.086	-0.060	28.777	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.061	-0.034	29.802	0.056	0.056	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.020	-0.007	29.634	0.203	0.203	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.045	-0.015	25.569	0.078	0.078	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.027	0.026	24.675	-0.403	-0.403	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.018	-0.005	20.017	0.157	0.157	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.029	-0.021	21.923	0.374	0.374	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.018	0.021	17.315	-0.370	-0.370	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.016	0.005	20.839	0.683	0.683	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.021	0.000	21.820	-0.569	-0.569	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.037	0.027	23.147	0.463	0.463	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.798	-0.890	24.758	-10.705	-10.705	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.000	-0.010	24.207	-0.309	-0.309	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.884	-0.948	26.970	-9.674	-9.674	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.049	-0.018	26.977	0.319	0.319	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.011	-0.004	27.955	-0.151	-0.151	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.051	0.007	24.226	-0.396	-0.396	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.937	-0.962	25.476	-10.933	-10.933	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.032	-0.034	26.407	0.230	0.230	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.010	-0.001	22.309	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.767	-0.860	18.799	-15.956	-15.956	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.057	-0.049	14.740	-0.097	-0.097	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.010	0.008	17.645	0.222	0.222	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.005	-0.002	17.299	-0.986	-0.986	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.022	0.010	18.500	0.712	0.712	0.000	0.000	0.000	0.000
161	A	162	CYS	0	-0.050	-0.013	21.530	-0.240	-0.240	0.000	0.000	0.000	0.000
162	A	163	ASN	0	0.019	0.016	24.276	0.501	0.501	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.004	-0.006	27.344	0.230	0.230	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.916	0.954	30.439	9.421	9.421	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.028	0.014	32.536	0.223	0.223	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.884	0.947	32.687	8.943	8.943	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.012	0.010	30.763	-0.278	-0.278	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.008	0.004	27.092	-0.454	-0.454	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.023	0.020	26.524	-0.304	-0.304	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.028	0.009	27.041	-0.292	-0.292	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.010	0.007	24.078	-0.196	-0.196	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.018	0.007	20.972	-0.526	-0.526	0.000	0.000	0.000	0.000
173	A	174	TRP	0	0.006	-0.012	22.180	-0.653	-0.653	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.034	-0.014	23.886	-0.372	-0.372	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.000	-0.010	19.704	-0.329	-0.329	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.002	0.005	17.771	-0.783	-0.783	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.004	-0.009	19.627	-0.430	-0.430	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.723	0.849	17.527	15.993	15.993	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.766	-0.884	15.098	-19.485	-19.485	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.027	-0.017	16.166	-1.045	-1.045	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.016	-0.008	17.744	-0.174	-0.174	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.845	0.943	16.268	17.906	17.906	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.052	-0.019	11.057	-0.820	-0.820	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.928	0.958	15.234	16.416	16.416	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.042	0.033	17.523	0.918	0.918	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.037	-0.023	20.600	0.037	0.037	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.050	-0.012	20.201	0.462	0.462	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.019	-0.001	19.234	-0.903	-0.903	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.915	-0.947	18.356	-15.228	-15.228	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.893	0.944	9.338	27.589	27.589	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.003	-0.009	16.382	0.211	0.211	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.076	0.034	18.471	0.105	0.105	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.004	0.000	20.991	-0.309	-0.309	0.000	0.000	0.000	0.000
194	A	195	TRP	0	0.059	0.022	22.046	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.003	0.016	24.584	0.102	0.102	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.025	-0.008	27.405	0.574	0.574	0.000	0.000	0.000	0.000
197	A	198	MET	0	0.021	-0.006	28.640	-0.329	-0.329	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.058	0.024	26.982	0.117	0.117	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.885	-0.937	29.333	-9.505	-9.505	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.040	-0.024	31.736	0.268	0.268	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.047	0.033	26.162	0.220	0.220	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.016	-0.002	29.513	0.095	0.095	0.000	0.000	0.000	0.000
203	A	204	TYR	0	0.004	0.005	33.365	0.179	0.179	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.915	0.978	36.192	7.525	7.525	0.000	0.000	0.000	0.000
205	A	206	ASN	0	0.008	-0.007	39.441	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	PRO	-1	-0.884	-0.934	42.527	-6.947	-6.947	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)