FMO DATABASE

FMODB ID: 765QK

Calculation Name: 3M6C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M6C

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPE9

Base Structure: X-ray

Registration Date: 2023-09-23

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1986328.647001
FMO2-HF: Nuclear repulsion	1915115.847153
FMO2-HF: Total energy	-71212.799848
FMO2-MP2: Total energy	-71425.841639

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:184:GLU)

Summations of interaction energy for fragment #1(A:184:GLU)

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.
112.509	112.727	11.527	-5.194	-6.552	0.018

Interaction energy analysis for fragmet #1(A:184:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.924 / q_NPA : -0.966

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	186	GLU	-1	-0.941	-0.963	1.559	38.820	39.604	11.536	-5.877	-6.443	0.020
4	A	187	PHE	0	-0.060	-0.030	3.168	-3.131	-3.697	-0.009	0.683	-0.109	-0.002
5	A	188	THR	0	-0.032	-0.010	6.092	-0.849	-0.849	0.000	0.000	0.000	0.000
6	A	189	GLU	-1	-0.942	-0.986	9.538	16.995	16.995	0.000	0.000	0.000	0.000
7	A	190	GLY	0	0.014	0.009	12.403	-0.818	-0.818	0.000	0.000	0.000	0.000
8	A	191	ILE	0	-0.020	0.004	13.198	0.925	0.925	0.000	0.000	0.000	0.000
9	A	192	GLY	0	0.068	0.022	14.310	-0.930	-0.930	0.000	0.000	0.000	0.000
10	A	193	PHE	0	-0.070	-0.041	15.407	0.606	0.606	0.000	0.000	0.000	0.000
11	A	194	ASP	-1	-0.845	-0.905	17.159	15.311	15.311	0.000	0.000	0.000	0.000
12	A	195	LYS	1	0.820	0.919	19.581	-12.231	-12.231	0.000	0.000	0.000	0.000
13	A	196	GLY	0	0.086	0.073	22.917	0.285	0.285	0.000	0.000	0.000	0.000
14	A	197	PHE	0	-0.084	-0.038	25.230	-0.312	-0.312	0.000	0.000	0.000	0.000
15	A	198	LEU	0	-0.006	-0.006	28.563	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	199	SER	0	-0.005	-0.013	31.458	-0.314	-0.314	0.000	0.000	0.000	0.000
17	A	200	ALA	0	0.039	0.018	32.959	0.172	0.172	0.000	0.000	0.000	0.000
18	A	201	TYR	0	-0.042	-0.027	34.287	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	202	PHE	0	0.000	-0.003	32.021	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	203	VAL	0	-0.051	0.000	30.947	0.217	0.217	0.000	0.000	0.000	0.000
21	A	204	THR	0	-0.028	-0.026	30.484	-0.166	-0.166	0.000	0.000	0.000	0.000
22	A	205	ASP	-1	-0.829	-0.907	28.960	9.904	9.904	0.000	0.000	0.000	0.000
23	A	206	PHE	0	-0.010	-0.028	30.432	0.231	0.231	0.000	0.000	0.000	0.000
24	A	207	ASP	-1	-0.958	-0.947	30.733	9.148	9.148	0.000	0.000	0.000	0.000
25	A	208	ASN	0	-0.103	-0.069	25.839	0.573	0.573	0.000	0.000	0.000	0.000
26	A	209	GLN	0	-0.072	-0.031	26.845	0.460	0.460	0.000	0.000	0.000	0.000
27	A	210	GLN	0	0.046	0.018	23.393	0.178	0.178	0.000	0.000	0.000	0.000
28	A	211	ALA	0	-0.023	-0.005	27.245	-0.395	-0.395	0.000	0.000	0.000	0.000
29	A	212	VAL	0	0.007	0.013	25.366	0.392	0.392	0.000	0.000	0.000	0.000
30	A	213	LEU	0	-0.112	-0.073	26.459	-0.552	-0.552	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.928	-0.972	26.087	11.658	11.658	0.000	0.000	0.000	0.000
32	A	215	ASP	-1	-0.886	-0.946	26.812	9.820	9.820	0.000	0.000	0.000	0.000
33	A	216	ALA	0	-0.021	-0.011	27.268	-0.426	-0.426	0.000	0.000	0.000	0.000
34	A	217	LEU	0	0.011	0.007	28.173	0.195	0.195	0.000	0.000	0.000	0.000
35	A	218	ILE	0	-0.014	-0.025	24.130	0.033	0.033	0.000	0.000	0.000	0.000
36	A	219	LEU	0	0.033	0.024	28.305	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	220	LEU	0	-0.007	0.008	24.748	0.151	0.151	0.000	0.000	0.000	0.000
38	A	221	HIS	0	-0.015	-0.014	28.300	-0.300	-0.300	0.000	0.000	0.000	0.000
39	A	222	GLN	0	0.045	0.012	27.851	0.360	0.360	0.000	0.000	0.000	0.000
40	A	223	ASP	-1	-0.797	-0.901	30.352	8.603	8.603	0.000	0.000	0.000	0.000
41	A	224	LYS	1	0.884	0.947	32.735	-8.064	-8.064	0.000	0.000	0.000	0.000
42	A	225	ILE	0	0.014	0.016	33.636	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	226	SER	0	0.025	0.001	36.685	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	227	SER	0	0.003	-0.005	39.999	-0.164	-0.164	0.000	0.000	0.000	0.000
45	A	228	LEU	0	0.073	0.037	41.711	0.112	0.112	0.000	0.000	0.000	0.000
46	A	229	PRO	0	-0.025	-0.029	43.496	0.044	0.044	0.000	0.000	0.000	0.000
47	A	230	ASP	-1	-0.890	-0.962	40.721	7.197	7.197	0.000	0.000	0.000	0.000
48	A	231	LEU	0	0.058	0.033	36.759	0.096	0.096	0.000	0.000	0.000	0.000
49	A	232	LEU	0	-0.028	-0.016	40.321	0.107	0.107	0.000	0.000	0.000	0.000
50	A	233	PRO	0	0.052	0.030	42.639	0.037	0.037	0.000	0.000	0.000	0.000
51	A	234	LEU	0	0.031	0.026	35.010	0.014	0.014	0.000	0.000	0.000	0.000
52	A	235	LEU	0	-0.003	-0.010	36.934	0.125	0.125	0.000	0.000	0.000	0.000
53	A	236	GLU	-1	-0.948	-0.969	39.561	6.626	6.626	0.000	0.000	0.000	0.000
54	A	237	LYS	1	0.927	0.959	39.756	-7.229	-7.229	0.000	0.000	0.000	0.000
55	A	238	VAL	0	0.030	0.016	35.255	0.052	0.052	0.000	0.000	0.000	0.000
56	A	239	ALA	0	-0.019	0.020	37.859	0.085	0.085	0.000	0.000	0.000	0.000
57	A	240	GLY	0	-0.034	-0.007	40.087	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	241	THR	0	-0.093	-0.085	36.696	0.050	0.050	0.000	0.000	0.000	0.000
59	A	242	GLY	0	-0.025	-0.005	37.924	0.064	0.064	0.000	0.000	0.000	0.000
60	A	243	LYS	1	0.829	0.919	30.914	-9.432	-9.432	0.000	0.000	0.000	0.000
61	A	244	PRO	0	-0.045	-0.013	30.439	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	245	LEU	0	0.010	0.000	30.974	0.134	0.134	0.000	0.000	0.000	0.000
63	A	246	LEU	0	0.010	0.012	24.332	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	247	ILE	0	-0.009	-0.014	28.792	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	248	VAL	0	0.003	0.009	24.214	0.121	0.121	0.000	0.000	0.000	0.000
66	A	249	ALA	0	0.036	0.016	27.464	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	250	GLU	-1	-0.940	-0.971	28.659	9.108	9.108	0.000	0.000	0.000	0.000
68	A	251	ASP	-1	-0.901	-0.989	30.237	8.948	8.948	0.000	0.000	0.000	0.000
69	A	252	VAL	0	0.005	0.020	32.131	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	253	GLU	-1	-0.914	-0.975	34.639	7.720	7.720	0.000	0.000	0.000	0.000
71	A	254	GLY	0	0.022	0.006	38.019	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	255	GLU	-1	-0.868	-0.952	41.602	6.668	6.668	0.000	0.000	0.000	0.000
73	A	256	ALA	0	-0.034	-0.004	38.922	0.004	0.004	0.000	0.000	0.000	0.000
74	A	257	LEU	0	0.018	0.012	35.493	0.085	0.085	0.000	0.000	0.000	0.000
75	A	258	ALA	0	0.018	0.020	38.490	0.071	0.071	0.000	0.000	0.000	0.000
76	A	259	THR	0	-0.008	0.000	41.425	0.022	0.022	0.000	0.000	0.000	0.000
77	A	260	LEU	0	0.050	0.036	34.836	0.008	0.008	0.000	0.000	0.000	0.000
78	A	261	VAL	0	-0.006	-0.006	37.396	0.086	0.086	0.000	0.000	0.000	0.000
79	A	262	VAL	0	0.010	-0.001	38.924	0.000	0.000	0.000	0.000	0.000	0.000
80	A	263	ASN	0	-0.016	-0.032	40.503	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	264	ALA	0	0.030	0.039	36.308	0.036	0.036	0.000	0.000	0.000	0.000
82	A	265	ILE	0	-0.049	-0.022	38.227	0.049	0.049	0.000	0.000	0.000	0.000
83	A	266	ARG	1	0.826	0.910	40.541	-6.735	-6.735	0.000	0.000	0.000	0.000
84	A	267	LYS	1	0.939	0.977	35.931	-8.217	-8.217	0.000	0.000	0.000	0.000
85	A	268	THR	0	-0.041	-0.022	40.253	0.018	0.018	0.000	0.000	0.000	0.000
86	A	269	LEU	0	0.035	0.009	36.139	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	270	LYS	1	0.877	0.962	31.287	-9.397	-9.397	0.000	0.000	0.000	0.000
88	A	271	ALA	0	0.040	0.019	32.542	0.146	0.146	0.000	0.000	0.000	0.000
89	A	272	VAL	0	0.004	0.003	28.447	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	273	ALA	0	0.004	0.023	30.186	0.098	0.098	0.000	0.000	0.000	0.000
91	A	274	VAL	0	0.012	-0.005	24.344	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	275	LYS	1	0.878	0.962	26.956	-9.709	-9.709	0.000	0.000	0.000	0.000
93	A	276	GLY	0	0.037	0.008	24.387	0.432	0.432	0.000	0.000	0.000	0.000
94	A	277	PRO	0	-0.030	-0.010	19.957	-0.259	-0.259	0.000	0.000	0.000	0.000
95	A	278	TYR	0	-0.019	-0.016	15.814	-0.243	-0.243	0.000	0.000	0.000	0.000
96	A	279	PHE	0	0.051	-0.009	22.532	-0.461	-0.461	0.000	0.000	0.000	0.000
97	A	280	GLY	0	0.030	0.011	24.484	0.235	0.235	0.000	0.000	0.000	0.000
98	A	281	ASP	-1	-0.849	-0.928	24.457	10.392	10.392	0.000	0.000	0.000	0.000
99	A	282	ARG	1	0.924	0.967	15.720	-14.740	-14.740	0.000	0.000	0.000	0.000
100	A	283	ARG	1	0.807	0.941	21.245	-9.585	-9.585	0.000	0.000	0.000	0.000
101	A	284	LYS	1	0.946	0.975	23.542	-9.722	-9.722	0.000	0.000	0.000	0.000
102	A	285	ALA	0	0.026	0.012	20.456	0.061	0.061	0.000	0.000	0.000	0.000
103	A	286	PHE	0	0.015	-0.001	16.053	0.247	0.247	0.000	0.000	0.000	0.000
104	A	287	LEU	0	0.007	0.011	20.240	0.216	0.216	0.000	0.000	0.000	0.000
105	A	288	GLU	-1	-0.857	-0.935	22.049	11.249	11.249	0.000	0.000	0.000	0.000
106	A	289	ASP	-1	-0.764	-0.855	16.828	14.881	14.881	0.000	0.000	0.000	0.000
107	A	290	LEU	0	-0.005	-0.005	19.150	0.205	0.205	0.000	0.000	0.000	0.000
108	A	291	ALA	0	0.002	0.023	20.754	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	292	VAL	0	-0.028	-0.008	18.808	-0.118	-0.118	0.000	0.000	0.000	0.000
110	A	293	VAL	0	-0.013	-0.016	16.238	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	294	THR	0	-0.069	-0.061	19.440	-0.176	-0.176	0.000	0.000	0.000	0.000
112	A	295	GLY	0	0.017	0.016	22.743	-0.341	-0.341	0.000	0.000	0.000	0.000
113	A	296	GLY	0	0.017	0.025	24.938	-0.396	-0.396	0.000	0.000	0.000	0.000
114	A	297	GLN	0	-0.087	-0.051	26.697	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	298	VAL	0	-0.017	-0.008	25.823	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	299	VAL	0	0.031	0.005	28.693	-0.223	-0.223	0.000	0.000	0.000	0.000
117	A	300	ASN	0	0.007	-0.043	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	301	PRO	0	0.033	0.009	33.099	-0.106	-0.106	0.000	0.000	0.000	0.000
119	A	302	ASP	-1	-0.877	-0.924	34.179	7.963	7.963	0.000	0.000	0.000	0.000
120	A	303	ALA	0	-0.149	-0.068	33.440	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	304	GLY	0	-0.016	-0.011	35.562	-0.107	-0.107	0.000	0.000	0.000	0.000
122	A	305	MET	0	-0.037	0.031	33.272	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	306	VAL	0	0.031	0.011	37.702	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	307	LEU	0	0.003	0.003	35.991	0.045	0.045	0.000	0.000	0.000	0.000
125	A	308	ARG	1	0.945	0.969	38.703	-6.640	-6.640	0.000	0.000	0.000	0.000
126	A	309	GLU	-1	-1.033	-1.015	40.876	6.851	6.851	0.000	0.000	0.000	0.000
127	A	310	VAL	0	-0.026	0.016	36.016	0.043	0.043	0.000	0.000	0.000	0.000
128	A	311	GLY	0	-0.051	-0.052	37.752	-0.133	-0.133	0.000	0.000	0.000	0.000
129	A	312	LEU	0	-0.022	-0.038	35.439	0.158	0.158	0.000	0.000	0.000	0.000
130	A	313	GLU	-1	-0.846	-0.900	33.573	8.242	8.242	0.000	0.000	0.000	0.000
131	A	314	VAL	0	-0.026	-0.003	31.585	0.243	0.243	0.000	0.000	0.000	0.000
132	A	315	LEU	0	-0.048	-0.020	30.250	0.238	0.238	0.000	0.000	0.000	0.000
133	A	316	GLY	0	0.064	0.042	26.332	0.051	0.051	0.000	0.000	0.000	0.000
134	A	317	SER	0	-0.084	-0.040	25.819	-0.261	-0.261	0.000	0.000	0.000	0.000
135	A	318	ALA	0	0.057	0.013	22.595	0.470	0.470	0.000	0.000	0.000	0.000
136	A	319	ARG	1	0.878	0.954	19.631	-14.133	-14.133	0.000	0.000	0.000	0.000
137	A	320	ARG	1	0.983	0.997	20.802	-13.132	-13.132	0.000	0.000	0.000	0.000
138	A	321	VAL	0	-0.003	0.008	22.057	0.460	0.460	0.000	0.000	0.000	0.000
139	A	322	VAL	0	-0.007	-0.001	21.277	-0.480	-0.480	0.000	0.000	0.000	0.000
140	A	323	VAL	0	-0.025	0.000	22.109	0.362	0.362	0.000	0.000	0.000	0.000
141	A	324	SER	0	0.058	0.025	21.896	-0.612	-0.612	0.000	0.000	0.000	0.000
142	A	325	LYS	1	0.968	0.962	24.603	-10.125	-10.125	0.000	0.000	0.000	0.000
143	A	326	ASP	-1	-1.002	-1.008	22.225	12.119	12.119	0.000	0.000	0.000	0.000
144	A	327	ASP	-1	-0.870	-0.921	18.948	14.357	14.357	0.000	0.000	0.000	0.000
145	A	328	THR	0	0.014	-0.020	19.910	-0.738	-0.738	0.000	0.000	0.000	0.000
146	A	329	VAL	0	0.025	0.020	16.468	0.659	0.659	0.000	0.000	0.000	0.000
147	A	330	ILE	0	-0.055	-0.036	18.024	-0.830	-0.830	0.000	0.000	0.000	0.000
148	A	331	VAL	0	0.033	0.009	17.164	0.773	0.773	0.000	0.000	0.000	0.000
149	A	332	ASP	-1	-0.784	-0.900	17.906	14.490	14.490	0.000	0.000	0.000	0.000
150	A	333	GLY	0	0.007	0.001	19.439	-0.761	-0.761	0.000	0.000	0.000	0.000
151	A	334	GLY	0	-0.003	-0.014	21.441	0.220	0.220	0.000	0.000	0.000	0.000
152	A	335	GLY	0	-0.009	0.011	21.458	-0.428	-0.428	0.000	0.000	0.000	0.000
153	A	336	THR	0	-0.012	-0.012	22.024	0.308	0.308	0.000	0.000	0.000	0.000
154	A	337	ALA	0	0.062	0.012	19.428	0.408	0.408	0.000	0.000	0.000	0.000
155	A	338	GLU	-1	-0.924	-0.963	19.138	11.922	11.922	0.000	0.000	0.000	0.000
156	A	339	ALA	0	0.010	0.020	20.594	0.159	0.159	0.000	0.000	0.000	0.000
157	A	340	VAL	0	0.066	0.027	15.158	0.265	0.265	0.000	0.000	0.000	0.000
158	A	341	ALA	0	-0.009	-0.005	15.749	0.677	0.677	0.000	0.000	0.000	0.000
159	A	342	ASN	0	-0.022	-0.023	16.483	0.679	0.679	0.000	0.000	0.000	0.000
160	A	343	ARG	1	0.815	0.917	16.624	-13.085	-13.085	0.000	0.000	0.000	0.000
161	A	344	ALA	0	0.052	0.018	12.355	0.335	0.335	0.000	0.000	0.000	0.000
162	A	345	LYS	1	0.892	0.941	13.689	-13.669	-13.669	0.000	0.000	0.000	0.000
163	A	346	HIS	0	-0.017	-0.006	15.827	-0.149	-0.149	0.000	0.000	0.000	0.000
164	A	347	LEU	0	0.032	0.006	13.093	-0.191	-0.191	0.000	0.000	0.000	0.000
165	A	348	ARG	1	0.944	0.971	10.515	-19.098	-19.098	0.000	0.000	0.000	0.000
166	A	349	ALA	0	-0.015	0.008	13.403	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	350	GLU	-1	-0.947	-0.980	16.534	12.599	12.599	0.000	0.000	0.000	0.000
168	A	351	ILE	0	-0.079	-0.043	10.600	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	352	ASP	-1	-0.931	-0.969	14.286	17.456	17.456	0.000	0.000	0.000	0.000
170	A	353	LYS	1	0.885	0.946	16.468	-12.316	-12.316	0.000	0.000	0.000	0.000
171	A	354	SER	0	-0.016	0.010	17.022	-0.721	-0.721	0.000	0.000	0.000	0.000
172	A	355	ASP	-1	-0.937	-0.972	18.543	12.792	12.792	0.000	0.000	0.000	0.000
173	A	356	SER	0	0.024	0.017	19.089	-0.161	-0.161	0.000	0.000	0.000	0.000
174	A	357	ASP	-1	-0.845	-0.942	15.661	17.045	17.045	0.000	0.000	0.000	0.000
175	A	358	TRP	0	-0.003	0.001	14.994	0.952	0.952	0.000	0.000	0.000	0.000
176	A	359	ASP	-1	-0.870	-0.952	16.055	13.724	13.724	0.000	0.000	0.000	0.000
177	A	360	ARG	1	0.883	0.943	11.628	-17.872	-17.872	0.000	0.000	0.000	0.000
178	A	361	GLU	-1	-0.851	-0.908	10.957	20.285	20.285	0.000	0.000	0.000	0.000
179	A	362	LYS	1	0.752	0.880	11.800	-16.193	-16.193	0.000	0.000	0.000	0.000
180	A	363	LEU	0	-0.025	-0.021	13.527	0.204	0.204	0.000	0.000	0.000	0.000
181	A	364	GLY	0	0.026	0.012	9.475	0.376	0.376	0.000	0.000	0.000	0.000
182	A	365	GLU	-1	-0.875	-0.945	8.775	19.284	19.284	0.000	0.000	0.000	0.000
183	A	366	ARG	1	0.813	0.888	10.309	-14.793	-14.793	0.000	0.000	0.000	0.000
184	A	367	LEU	0	-0.035	-0.011	8.400	-0.371	-0.371	0.000	0.000	0.000	0.000
185	A	368	ALA	0	0.005	0.000	6.546	0.246	0.246	0.000	0.000	0.000	0.000
186	A	369	LYS	1	0.839	0.900	7.902	-17.857	-17.857	0.000	0.000	0.000	0.000
187	A	370	LEU	0	-0.045	-0.021	11.288	-0.451	-0.451	0.000	0.000	0.000	0.000
188	A	371	ALA	0	-0.017	-0.017	9.190	-0.789	-0.789	0.000	0.000	0.000	0.000
189	A	372	GLY	0	0.054	0.037	11.020	-0.265	-0.265	0.000	0.000	0.000	0.000
190	A	373	GLY	0	-0.021	0.009	11.989	-0.732	-0.732	0.000	0.000	0.000	0.000
191	A	374	VAL	0	-0.046	-0.016	15.217	-1.060	-1.060	0.000	0.000	0.000	0.000
192	A	375	ALA	0	0.019	0.026	16.628	0.664	0.664	0.000	0.000	0.000	0.000
193	A	376	VAL	0	-0.021	-0.012	15.223	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	377	ILE	0	-0.037	-0.010	18.640	-0.595	-0.595	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:184:GLU)