FMO DATABASE

FMODB ID: LL5J9

Calculation Name: 3GR0-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GR0

Chain ID: A

ChEMBL ID:

UniProt ID: P41783

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2032157.387023
FMO2-HF: Nuclear repulsion	1956279.718222
FMO2-HF: Total energy	-75877.668801
FMO2-MP2: Total energy	-76101.806328

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:176:ACE )

Summations of interaction energy for fragment #1(A:176:ACE )

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.
0.724	1.957	-0.002	-0.621	-0.611	-0.001

Interaction energy analysis for fragmet #1(A:176:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / 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].
3	A	178	GLY	0	0.036	0.031	3.850	0.346	1.519	-0.002	-0.607	-0.564	-0.001
4	A	179	GLN	0	-0.002	-0.001	5.878	0.104	0.104	0.000	0.000	0.000	0.000
5	A	180	GLU	-1	-0.840	-0.931	7.632	-0.558	-0.558	0.000	0.000	0.000	0.000
6	A	181	LYS	1	0.872	0.925	4.354	0.037	0.097	0.000	-0.014	-0.047	0.000
7	A	182	GLU	-1	-0.889	-0.942	7.191	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	183	ARG	1	0.821	0.925	10.538	0.401	0.401	0.000	0.000	0.000	0.000
9	A	184	PHE	0	-0.031	-0.016	8.714	0.049	0.049	0.000	0.000	0.000	0.000
10	A	185	GLN	0	0.004	-0.001	8.638	0.006	0.006	0.000	0.000	0.000	0.000
11	A	186	VAL	0	0.013	0.015	5.474	0.003	0.003	0.000	0.000	0.000	0.000
12	A	187	LEU	0	-0.056	-0.031	8.143	0.179	0.179	0.000	0.000	0.000	0.000
13	A	188	PRO	0	0.007	0.007	10.691	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	189	GLY	0	0.061	0.028	12.537	0.009	0.009	0.000	0.000	0.000	0.000
15	A	190	ARG	1	0.779	0.853	16.041	0.093	0.093	0.000	0.000	0.000	0.000
16	A	191	ASP	-1	-0.775	-0.852	18.027	-0.127	-0.127	0.000	0.000	0.000	0.000
17	A	192	LYS	1	0.890	0.938	16.443	0.023	0.023	0.000	0.000	0.000	0.000
18	A	193	MET	0	-0.018	0.026	15.251	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	194	LEU	0	-0.021	-0.010	8.647	0.006	0.006	0.000	0.000	0.000	0.000
20	A	195	TYR	0	-0.051	-0.073	11.899	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	196	VAL	0	0.010	0.006	9.786	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	197	ALA	0	-0.018	-0.012	11.402	0.088	0.088	0.000	0.000	0.000	0.000
23	A	198	ALA	0	0.047	0.019	12.696	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	199	GLN	0	0.061	0.027	14.978	0.057	0.057	0.000	0.000	0.000	0.000
25	A	200	ASN	0	-0.010	-0.002	17.559	0.028	0.028	0.000	0.000	0.000	0.000
26	A	201	GLU	-1	-0.804	-0.892	19.105	-0.209	-0.209	0.000	0.000	0.000	0.000
27	A	202	ARG	1	0.967	0.978	19.625	0.194	0.194	0.000	0.000	0.000	0.000
28	A	203	ASP	-1	-0.860	-0.936	15.154	-0.376	-0.376	0.000	0.000	0.000	0.000
29	A	204	THR	0	-0.010	-0.017	15.664	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	205	LEU	0	-0.014	-0.013	17.370	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	206	TRP	0	0.000	0.012	10.961	0.005	0.005	0.000	0.000	0.000	0.000
32	A	207	ALA	0	0.023	0.006	12.821	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	208	ARG	1	0.771	0.828	14.126	0.230	0.230	0.000	0.000	0.000	0.000
34	A	209	GLN	0	-0.009	0.005	16.702	0.027	0.027	0.000	0.000	0.000	0.000
35	A	210	VAL	0	-0.032	-0.008	11.100	0.027	0.027	0.000	0.000	0.000	0.000
36	A	211	LEU	0	-0.025	-0.022	11.192	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	212	ALA	0	0.018	0.012	14.406	0.032	0.032	0.000	0.000	0.000	0.000
38	A	213	ARG	1	0.869	0.948	15.877	0.292	0.292	0.000	0.000	0.000	0.000
39	A	214	GLY	0	-0.005	0.002	14.182	0.027	0.027	0.000	0.000	0.000	0.000
40	A	215	ASP	-1	-0.880	-0.928	15.270	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	216	TYR	0	-0.006	-0.015	11.003	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	217	ASP	-1	-0.870	-0.934	14.839	-0.232	-0.232	0.000	0.000	0.000	0.000
43	A	218	LYS	1	0.861	0.929	17.659	0.175	0.175	0.000	0.000	0.000	0.000
44	A	219	ASN	0	-0.054	-0.033	14.600	0.020	0.020	0.000	0.000	0.000	0.000
45	A	220	ALA	0	-0.001	0.004	12.088	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	221	ARG	1	0.939	0.971	14.014	0.195	0.195	0.000	0.000	0.000	0.000
47	A	222	VAL	0	0.001	0.017	13.994	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	223	ILE	0	-0.019	0.005	15.259	0.055	0.055	0.000	0.000	0.000	0.000
49	A	224	ASN	0	0.039	-0.001	16.670	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	225	GLU	-1	-0.808	-0.917	19.254	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	226	ASN	0	0.003	-0.014	22.047	0.023	0.023	0.000	0.000	0.000	0.000
52	A	227	GLU	-1	-0.803	-0.871	21.936	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	228	GLU	-1	-0.736	-0.813	20.564	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	229	ASN	0	-0.035	-0.033	23.721	0.024	0.024	0.000	0.000	0.000	0.000
55	A	230	LYS	1	0.930	0.966	26.891	0.128	0.128	0.000	0.000	0.000	0.000
56	A	231	ARG	1	0.785	0.870	22.457	0.139	0.139	0.000	0.000	0.000	0.000
57	A	232	ILE	0	0.008	-0.007	24.687	0.008	0.008	0.000	0.000	0.000	0.000
58	A	233	SER	0	-0.001	0.010	28.725	0.010	0.010	0.000	0.000	0.000	0.000
59	A	234	ILE	0	0.034	0.044	31.262	0.005	0.005	0.000	0.000	0.000	0.000
60	A	235	TRP	0	0.012	0.003	30.666	0.006	0.006	0.000	0.000	0.000	0.000
61	A	236	LEU	0	-0.037	-0.036	31.803	0.006	0.006	0.000	0.000	0.000	0.000
62	A	237	ASP	-1	-0.886	-0.932	34.609	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	238	THR	0	-0.074	-0.031	36.255	0.004	0.004	0.000	0.000	0.000	0.000
64	A	239	TYR	0	-0.049	-0.028	34.681	0.005	0.005	0.000	0.000	0.000	0.000
65	A	240	TYR	0	-0.074	-0.051	35.279	0.003	0.003	0.000	0.000	0.000	0.000
66	A	241	PRO	0	0.074	0.045	38.296	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	242	GLN	0	-0.019	-0.011	40.500	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	243	LEU	0	-0.045	-0.001	35.048	0.001	0.001	0.000	0.000	0.000	0.000
69	A	244	ALA	0	0.004	0.003	39.059	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	245	TYR	0	-0.033	-0.062	32.367	0.003	0.003	0.000	0.000	0.000	0.000
71	A	246	TYR	0	-0.061	-0.048	33.549	0.000	0.000	0.000	0.000	0.000	0.000
72	A	247	ARG	1	0.909	0.956	26.801	0.099	0.099	0.000	0.000	0.000	0.000
73	A	248	ILE	0	0.006	0.006	24.644	0.006	0.006	0.000	0.000	0.000	0.000
74	A	249	HIS	1	0.843	0.938	24.468	0.081	0.081	0.000	0.000	0.000	0.000
75	A	250	PHE	0	0.018	-0.011	19.252	0.006	0.006	0.000	0.000	0.000	0.000
76	A	251	ASP	-1	-0.885	-0.939	18.832	-0.120	-0.120	0.000	0.000	0.000	0.000
77	A	252	GLU	-1	-0.912	-0.952	17.569	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	253	PRO	0	0.005	0.000	14.583	0.008	0.008	0.000	0.000	0.000	0.000
79	A	254	ARG	1	0.973	0.986	10.425	0.090	0.090	0.000	0.000	0.000	0.000
80	A	255	LYS	1	0.908	0.961	17.519	0.038	0.038	0.000	0.000	0.000	0.000
81	A	256	PRO	0	0.032	0.033	20.621	0.002	0.002	0.000	0.000	0.000	0.000
82	A	257	VAL	0	0.001	0.003	22.789	0.012	0.012	0.000	0.000	0.000	0.000
83	A	258	PHE	0	-0.017	-0.020	26.286	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	259	TRP	0	0.031	0.013	28.945	0.006	0.006	0.000	0.000	0.000	0.000
85	A	260	LEU	0	0.038	-0.002	31.974	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	261	SER	0	-0.057	-0.044	35.352	0.002	0.002	0.000	0.000	0.000	0.000
87	A	262	ARG	1	0.937	0.955	37.416	0.029	0.029	0.000	0.000	0.000	0.000
88	A	263	GLN	0	0.027	0.018	40.577	0.000	0.000	0.000	0.000	0.000	0.000
89	A	264	ARG	1	0.853	0.911	39.975	0.040	0.040	0.000	0.000	0.000	0.000
90	A	265	ASN	0	-0.009	0.002	39.999	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	266	THR	0	-0.008	-0.004	41.961	0.001	0.001	0.000	0.000	0.000	0.000
92	A	267	MET	0	-0.016	0.016	37.881	0.000	0.000	0.000	0.000	0.000	0.000
93	A	268	SER	0	0.027	0.021	41.517	0.001	0.001	0.000	0.000	0.000	0.000
94	A	269	LYS	1	1.014	0.986	36.966	0.011	0.011	0.000	0.000	0.000	0.000
95	A	270	LYS	1	1.013	1.008	37.612	0.014	0.014	0.000	0.000	0.000	0.000
96	A	271	GLU	-1	-0.873	-0.946	37.860	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	272	LEU	0	-0.004	-0.004	35.557	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	273	GLU	-1	-0.913	-0.963	33.504	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	274	VAL	0	-0.030	-0.010	32.979	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	275	LEU	0	-0.012	0.010	32.606	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	276	SER	0	-0.005	-0.003	29.095	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	277	GLN	0	0.032	0.000	28.563	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	278	LYS	1	0.892	0.948	28.782	0.035	0.035	0.000	0.000	0.000	0.000
104	A	279	LEU	0	0.015	0.010	27.374	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	280	ARG	1	0.935	0.965	23.016	0.030	0.030	0.000	0.000	0.000	0.000
106	A	281	ALA	0	-0.055	-0.022	23.838	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	282	LEU	0	0.013	0.017	24.982	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	283	MET	0	-0.028	0.007	21.100	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	284	PRO	0	0.003	0.005	18.848	0.007	0.007	0.000	0.000	0.000	0.000
110	A	285	TYR	0	-0.010	-0.022	15.472	0.009	0.009	0.000	0.000	0.000	0.000
111	A	286	ALA	0	-0.021	0.003	16.912	0.002	0.002	0.000	0.000	0.000	0.000
112	A	287	ASP	-1	-0.914	-0.947	18.294	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	288	SER	0	-0.105	-0.057	20.679	0.011	0.011	0.000	0.000	0.000	0.000
114	A	289	VAL	0	0.073	0.035	23.258	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	290	ASN	0	-0.004	0.004	25.782	0.006	0.006	0.000	0.000	0.000	0.000
116	A	291	ILE	0	0.013	0.012	28.071	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	292	THR	0	-0.007	-0.003	30.695	0.005	0.005	0.000	0.000	0.000	0.000
118	A	293	LEU	0	-0.028	-0.009	32.753	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	294	MET	0	-0.025	-0.015	33.066	0.002	0.002	0.000	0.000	0.000	0.000
120	A	295	ASP	-1	-0.833	-0.932	36.608	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	296	ASP	-1	-0.667	-0.790	39.668	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	297	VAL	0	-0.037	-0.011	41.607	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	298	THR	0	-0.026	-0.013	37.945	0.000	0.000	0.000	0.000	0.000	0.000
124	A	299	ALA	0	0.018	0.016	38.034	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	300	ALA	0	-0.025	0.010	39.027	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	301	GLY	0	0.030	0.018	42.080	0.000	0.000	0.000	0.000	0.000	0.000
127	A	302	GLN	0	0.016	-0.005	35.115	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	303	ALA	0	-0.007	0.011	39.049	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	304	GLU	-1	-0.832	-0.888	40.099	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	305	ALA	0	-0.030	-0.006	40.431	0.001	0.001	0.000	0.000	0.000	0.000
131	A	306	GLY	0	0.051	0.013	39.038	0.001	0.001	0.000	0.000	0.000	0.000
132	A	307	LEU	0	0.002	-0.002	39.828	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	308	LYS	1	0.935	0.967	42.853	0.029	0.029	0.000	0.000	0.000	0.000
134	A	309	GLN	0	-0.066	-0.036	38.347	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	310	GLN	0	-0.047	-0.020	38.009	0.000	0.000	0.000	0.000	0.000	0.000
136	A	311	ALA	0	-0.018	0.001	43.196	0.000	0.000	0.000	0.000	0.000	0.000
137	A	312	LEU	0	0.022	0.023	42.247	0.000	0.000	0.000	0.000	0.000	0.000
138	A	313	PRO	0	0.001	0.019	46.652	0.001	0.001	0.000	0.000	0.000	0.000
139	A	314	TYR	0	-0.021	-0.076	46.792	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	315	SER	0	-0.029	-0.011	48.860	0.002	0.002	0.000	0.000	0.000	0.000
141	A	316	ARG	1	0.867	0.928	46.181	0.029	0.029	0.000	0.000	0.000	0.000
142	A	317	ARG	1	0.919	0.955	48.645	0.030	0.030	0.000	0.000	0.000	0.000
143	A	318	ASN	0	0.055	0.042	48.772	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	319	HIS	0	0.061	0.074	47.033	0.000	0.000	0.000	0.000	0.000	0.000
145	A	320	LYS	1	0.898	0.945	49.289	0.027	0.027	0.000	0.000	0.000	0.000
146	A	321	GLY	0	0.048	0.020	46.076	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	322	GLY	0	0.031	0.016	44.218	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	323	VAL	0	-0.085	-0.025	44.101	0.003	0.003	0.000	0.000	0.000	0.000
149	A	324	THR	0	0.055	-0.023	43.967	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	325	PHE	0	-0.053	-0.027	43.023	0.003	0.003	0.000	0.000	0.000	0.000
151	A	326	VAL	0	-0.008	-0.009	44.910	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	327	ILE	0	0.026	0.004	42.228	0.002	0.002	0.000	0.000	0.000	0.000
153	A	328	GLN	0	-0.041	-0.023	46.801	0.000	0.000	0.000	0.000	0.000	0.000
154	A	329	GLY	0	0.005	0.011	49.390	0.000	0.000	0.000	0.000	0.000	0.000
155	A	330	ALA	0	-0.026	-0.007	49.690	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	331	LEU	0	0.003	-0.011	44.669	0.000	0.000	0.000	0.000	0.000	0.000
157	A	332	ASP	-1	-0.812	-0.889	44.952	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	333	ASP	-1	-0.862	-0.948	42.327	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	334	VAL	0	-0.057	-0.031	40.138	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	335	GLU	-1	-0.886	-0.957	40.230	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	336	ILE	0	-0.041	-0.011	40.576	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	337	LEU	0	-0.045	-0.028	35.694	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	338	ARG	1	0.957	0.976	36.635	0.044	0.044	0.000	0.000	0.000	0.000
164	A	339	ALA	0	0.069	0.038	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	340	ARG	1	0.935	0.965	35.998	0.059	0.059	0.000	0.000	0.000	0.000
166	A	341	GLN	0	0.025	0.013	31.939	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	342	PHE	0	-0.031	0.011	33.039	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	343	VAL	0	0.014	0.007	34.697	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	344	ASP	-1	-0.921	-0.962	30.957	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	345	SER	0	-0.065	-0.047	30.074	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	346	TYR	0	-0.030	-0.040	30.875	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	347	TYR	0	0.019	0.008	32.659	0.001	0.001	0.000	0.000	0.000	0.000
173	A	348	ARG	1	0.917	0.972	26.042	0.100	0.100	0.000	0.000	0.000	0.000
174	A	349	THR	0	-0.002	0.012	28.184	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	350	TRP	0	-0.005	-0.019	29.960	0.000	0.000	0.000	0.000	0.000	0.000
176	A	351	GLY	0	-0.008	0.003	31.949	0.002	0.002	0.000	0.000	0.000	0.000
177	A	352	GLY	0	0.024	-0.003	32.957	0.003	0.003	0.000	0.000	0.000	0.000
178	A	353	ARG	1	0.917	0.965	34.651	0.061	0.061	0.000	0.000	0.000	0.000
179	A	354	TYR	0	-0.032	-0.002	37.985	0.003	0.003	0.000	0.000	0.000	0.000
180	A	355	VAL	0	-0.003	0.000	39.342	0.002	0.002	0.000	0.000	0.000	0.000
181	A	356	GLN	0	-0.022	-0.009	39.191	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	357	PHE	0	0.014	0.000	37.585	0.003	0.003	0.000	0.000	0.000	0.000
183	A	358	ALA	0	-0.009	-0.004	41.998	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	359	ILE	0	-0.007	0.006	44.432	0.000	0.000	0.000	0.000	0.000	0.000
185	A	360	GLU	-1	-0.888	-0.962	46.260	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	361	LEU	0	-0.039	-0.015	50.031	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	362	LYS	0	0.017	0.023	51.975	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:176:ACE )