FMO DATABASE

FMODB ID: YZQY2

Calculation Name: 5INT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5INT

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2183938.288933
FMO2-HF: Nuclear repulsion	2106853.702637
FMO2-HF: Total energy	-77084.586296
FMO2-MP2: Total energy	-77307.614785

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:182:SER)

Summations of interaction energy for fragment #1(A:182: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.
-7.798	-1.9	0.888	-3.07	-3.714	-0.016

Interaction energy analysis for fragmet #1(A:182:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.027

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	184	ALA	0	0.028	0.028	2.809	-1.641	1.944	0.014	-1.820	-1.778	-0.003
4	A	185	LEU	0	-0.013	-0.002	4.633	0.436	0.569	-0.001	-0.013	-0.119	0.000
5	A	186	GLN	0	0.041	0.015	5.901	-0.927	-0.927	0.000	0.000	0.000	0.000
6	A	187	GLY	0	-0.043	-0.014	8.298	0.454	0.454	0.000	0.000	0.000	0.000
7	A	188	LYS	1	0.935	0.985	10.715	0.900	0.900	0.000	0.000	0.000	0.000
8	A	189	ARG	1	0.960	0.996	12.390	0.413	0.413	0.000	0.000	0.000	0.000
9	A	190	ILE	0	0.004	-0.001	11.180	0.080	0.080	0.000	0.000	0.000	0.000
10	A	191	LEU	0	0.022	0.014	15.218	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	192	ILE	0	-0.017	-0.011	14.265	0.017	0.017	0.000	0.000	0.000	0.000
12	A	193	THR	0	0.076	0.057	18.815	0.022	0.022	0.000	0.000	0.000	0.000
13	A	194	ALA	0	-0.018	0.036	20.660	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	195	GLY	0	0.020	0.014	22.790	0.011	0.011	0.000	0.000	0.000	0.000
15	A	196	PRO	0	-0.067	-0.012	25.733	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	197	THR	0	0.053	0.039	29.459	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	198	ARG	1	0.862	0.915	31.817	0.128	0.128	0.000	0.000	0.000	0.000
18	A	199	GLU	-1	-0.796	-0.903	34.817	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	200	LYS	1	0.940	0.955	38.127	0.107	0.107	0.000	0.000	0.000	0.000
20	A	201	ILE	0	-0.015	-0.001	41.156	0.000	0.000	0.000	0.000	0.000	0.000
21	A	202	ASP	-1	-0.770	-0.891	44.548	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	203	PRO	0	-0.030	-0.029	44.544	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	204	VAL	0	-0.048	-0.018	44.137	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	205	ARG	1	0.869	0.954	43.507	0.062	0.062	0.000	0.000	0.000	0.000
25	A	206	PHE	0	0.003	0.000	36.640	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	207	MET	0	0.008	0.028	38.750	0.004	0.004	0.000	0.000	0.000	0.000
27	A	208	THR	0	-0.017	-0.027	33.470	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	209	ASN	0	0.025	0.023	33.334	0.007	0.007	0.000	0.000	0.000	0.000
29	A	210	PHE	0	0.040	0.009	29.605	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	211	SER	0	0.048	0.001	27.023	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	212	SER	0	-0.043	-0.005	25.013	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	213	GLY	0	0.095	0.038	23.022	0.005	0.005	0.000	0.000	0.000	0.000
33	A	214	LYS	1	0.928	0.956	20.715	0.130	0.130	0.000	0.000	0.000	0.000
34	A	215	MET	0	0.013	0.020	18.679	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	216	GLY	0	0.066	0.032	17.324	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	217	TYR	0	0.021	-0.026	16.597	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	218	ALA	0	-0.019	-0.002	14.753	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	219	ILE	0	-0.001	-0.014	12.798	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	220	ALA	0	0.032	0.012	11.738	-0.159	-0.159	0.000	0.000	0.000	0.000
40	A	221	GLU	-1	-0.950	-0.968	10.462	-0.487	-0.487	0.000	0.000	0.000	0.000
41	A	222	VAL	0	-0.061	-0.043	7.853	-0.128	-0.128	0.000	0.000	0.000	0.000
42	A	223	ALA	0	0.041	0.012	6.797	-0.517	-0.517	0.000	0.000	0.000	0.000
43	A	224	VAL	0	0.030	0.027	7.381	-0.521	-0.521	0.000	0.000	0.000	0.000
44	A	225	ASN	0	-0.075	-0.037	4.757	-0.485	-0.437	-0.001	-0.010	-0.037	0.000
45	A	226	LEU	0	-0.084	-0.032	2.692	-4.412	-2.323	0.877	-1.232	-1.733	-0.013
46	A	227	GLY	0	0.061	0.031	3.955	-0.305	-0.262	-0.001	0.005	-0.047	0.000
47	A	228	ALA	0	-0.024	0.000	5.711	0.964	0.964	0.000	0.000	0.000	0.000
48	A	229	GLU	-1	-0.972	-0.984	9.165	-0.646	-0.646	0.000	0.000	0.000	0.000
49	A	230	VAL	0	-0.018	-0.011	11.073	0.136	0.136	0.000	0.000	0.000	0.000
50	A	231	ILE	0	0.019	0.008	13.858	0.083	0.083	0.000	0.000	0.000	0.000
51	A	232	LEU	0	-0.034	-0.019	17.485	0.003	0.003	0.000	0.000	0.000	0.000
52	A	233	VAL	0	0.018	0.009	19.151	0.036	0.036	0.000	0.000	0.000	0.000
53	A	234	SER	0	-0.004	-0.008	22.295	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	235	GLY	0	0.037	0.046	24.117	0.014	0.014	0.000	0.000	0.000	0.000
55	A	236	PRO	0	-0.014	-0.020	26.556	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	237	THR	0	-0.027	-0.005	24.568	0.004	0.004	0.000	0.000	0.000	0.000
57	A	238	ALA	0	-0.020	-0.013	26.587	0.006	0.006	0.000	0.000	0.000	0.000
58	A	239	LEU	0	-0.069	-0.033	21.006	0.011	0.011	0.000	0.000	0.000	0.000
59	A	240	ASN	0	0.025	0.012	20.948	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	241	PRO	0	-0.013	-0.008	18.308	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	242	PRO	0	0.015	0.023	13.220	0.037	0.037	0.000	0.000	0.000	0.000
62	A	243	LEU	0	0.044	0.011	12.625	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	244	HIS	0	-0.012	-0.018	10.408	-0.133	-0.133	0.000	0.000	0.000	0.000
64	A	245	VAL	0	-0.007	0.019	13.210	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	246	THR	0	0.004	0.013	14.954	0.106	0.106	0.000	0.000	0.000	0.000
66	A	247	THR	0	-0.017	-0.017	18.002	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	248	VAL	0	-0.016	-0.007	20.682	0.029	0.029	0.000	0.000	0.000	0.000
68	A	249	GLN	0	-0.019	-0.010	23.489	0.002	0.002	0.000	0.000	0.000	0.000
69	A	250	VAL	0	0.015	0.011	26.532	0.012	0.012	0.000	0.000	0.000	0.000
70	A	251	GLU	-1	-0.909	-0.979	29.389	-0.120	-0.120	0.000	0.000	0.000	0.000
71	A	252	SER	0	0.008	0.024	32.107	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	253	ALA	0	0.026	-0.015	31.759	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	254	GLN	0	-0.057	-0.021	32.152	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	255	ASP	-1	-0.790	-0.902	31.749	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	256	MET	0	-0.050	-0.017	26.240	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	257	LEU	0	-0.034	-0.027	28.114	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	258	GLU	-1	-0.924	-0.959	29.674	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	259	ALA	0	0.016	0.007	26.257	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	260	VAL	0	-0.034	-0.024	24.382	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	261	ILE	0	0.012	-0.002	25.653	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	262	GLN	0	-0.053	-0.007	25.971	0.011	0.011	0.000	0.000	0.000	0.000
82	A	263	HIS	0	-0.028	-0.026	22.106	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	264	TYR	0	0.001	-0.001	23.027	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	265	GLN	0	0.022	0.004	23.835	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	266	ASN	0	-0.067	-0.034	21.837	0.010	0.010	0.000	0.000	0.000	0.000
86	A	267	VAL	0	-0.013	0.004	18.883	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	268	ASP	-1	-0.842	-0.934	15.771	-0.545	-0.545	0.000	0.000	0.000	0.000
88	A	269	VAL	0	0.002	0.009	14.366	0.041	0.041	0.000	0.000	0.000	0.000
89	A	270	VAL	0	0.003	0.010	17.381	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	271	ILE	0	-0.008	-0.007	14.676	0.029	0.029	0.000	0.000	0.000	0.000
91	A	272	LYS	1	0.952	0.964	19.290	0.220	0.220	0.000	0.000	0.000	0.000
92	A	273	THR	0	-0.129	-0.120	19.329	0.021	0.021	0.000	0.000	0.000	0.000
93	A	274	ALA	0	0.013	-0.004	22.524	0.013	0.013	0.000	0.000	0.000	0.000
94	A	275	ALA	0	-0.039	-0.013	26.309	0.003	0.003	0.000	0.000	0.000	0.000
95	A	276	VAL	0	0.003	0.012	28.255	0.010	0.010	0.000	0.000	0.000	0.000
96	A	277	ALA	0	-0.025	-0.003	31.253	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	278	ASP	-1	-0.844	-0.929	32.019	-0.153	-0.153	0.000	0.000	0.000	0.000
98	A	279	TYR	0	-0.049	-0.045	35.051	0.005	0.005	0.000	0.000	0.000	0.000
99	A	280	ARG	1	0.918	0.946	37.443	0.111	0.111	0.000	0.000	0.000	0.000
100	A	281	PRO	0	0.012	0.013	40.445	0.004	0.004	0.000	0.000	0.000	0.000
101	A	282	LYS	1	0.910	0.972	43.586	0.072	0.072	0.000	0.000	0.000	0.000
102	A	283	TYR	0	-0.027	-0.010	46.162	0.000	0.000	0.000	0.000	0.000	0.000
103	A	284	VAL	0	0.030	0.013	44.001	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	285	HIS	0	-0.036	-0.019	46.611	0.004	0.004	0.000	0.000	0.000	0.000
105	A	297	VAL	0	0.010	-0.012	51.698	0.000	0.000	0.000	0.000	0.000	0.000
106	A	298	ILE	0	0.024	0.017	45.666	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	299	GLU	-1	-0.917	-0.946	48.231	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	300	LEU	0	-0.003	-0.001	42.763	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	301	GLU	-1	-0.870	-0.941	42.248	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	302	ARG	1	0.824	0.918	35.908	0.116	0.116	0.000	0.000	0.000	0.000
111	A	303	THR	0	0.023	0.015	35.230	0.001	0.001	0.000	0.000	0.000	0.000
112	A	304	VAL	0	0.011	-0.004	34.404	0.003	0.003	0.000	0.000	0.000	0.000
113	A	305	ASP	-1	-0.867	-0.939	31.604	-0.168	-0.168	0.000	0.000	0.000	0.000
114	A	306	ILE	0	0.076	0.044	27.572	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	307	LEU	0	0.019	0.004	25.152	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	308	LYS	1	0.839	0.905	28.465	0.129	0.129	0.000	0.000	0.000	0.000
117	A	309	THR	0	0.006	-0.007	31.195	0.007	0.007	0.000	0.000	0.000	0.000
118	A	310	LEU	0	-0.003	-0.005	24.826	0.001	0.001	0.000	0.000	0.000	0.000
119	A	311	GLY	0	0.023	0.016	28.066	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	312	GLU	-1	-0.899	-0.938	29.106	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	313	MET	0	-0.052	-0.018	29.290	0.006	0.006	0.000	0.000	0.000	0.000
122	A	314	LYS	1	0.807	0.920	24.283	0.217	0.217	0.000	0.000	0.000	0.000
123	A	315	ASP	-1	-0.969	-0.972	26.099	-0.191	-0.191	0.000	0.000	0.000	0.000
124	A	316	LYS	1	0.915	0.955	21.438	0.344	0.344	0.000	0.000	0.000	0.000
125	A	317	GLN	0	-0.021	0.005	20.630	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	318	LEU	0	0.002	0.001	16.296	0.028	0.028	0.000	0.000	0.000	0.000
127	A	319	LEU	0	-0.040	-0.018	19.905	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	320	ILE	0	0.025	0.009	17.215	0.020	0.020	0.000	0.000	0.000	0.000
129	A	321	GLY	0	0.013	0.004	20.638	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	322	PHE	0	0.013	0.008	18.993	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	323	ALA	0	-0.032	-0.030	24.378	0.013	0.013	0.000	0.000	0.000	0.000
132	A	324	ALA	0	0.010	-0.004	27.083	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	325	GLU	-1	-0.895	-0.931	29.414	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	326	THR	0	-0.012	-0.017	32.295	0.002	0.002	0.000	0.000	0.000	0.000
135	A	327	THR	0	-0.038	-0.031	34.999	0.008	0.008	0.000	0.000	0.000	0.000
136	A	328	ASN	0	-0.040	-0.013	35.692	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	329	VAL	0	0.059	0.029	29.446	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	330	GLU	-1	-0.882	-0.938	30.228	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	331	GLU	-1	-0.817	-0.884	31.310	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	332	TYR	0	-0.011	-0.006	30.867	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	333	ALA	0	0.010	0.001	27.457	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	334	THR	0	0.007	-0.015	28.735	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	335	LYS	1	0.825	0.901	30.348	0.105	0.105	0.000	0.000	0.000	0.000
144	A	336	LYS	1	0.878	0.929	27.983	0.178	0.178	0.000	0.000	0.000	0.000
145	A	337	LEU	0	-0.015	-0.006	24.881	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	338	ARG	1	0.833	0.915	27.824	0.130	0.130	0.000	0.000	0.000	0.000
147	A	339	GLU	-1	-0.850	-0.913	30.983	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	340	LYS	1	0.800	0.906	28.701	0.146	0.146	0.000	0.000	0.000	0.000
149	A	341	ASN	0	-0.023	0.006	28.808	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	342	ALA	0	0.015	0.011	24.327	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	343	ASN	0	0.013	-0.003	20.780	0.012	0.012	0.000	0.000	0.000	0.000
152	A	344	MET	0	0.045	0.017	16.585	0.012	0.012	0.000	0.000	0.000	0.000
153	A	345	ILE	0	-0.054	-0.012	21.713	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	346	VAL	0	-0.007	-0.009	19.112	0.010	0.010	0.000	0.000	0.000	0.000
155	A	347	ALA	0	0.005	0.000	22.323	0.004	0.004	0.000	0.000	0.000	0.000
156	A	348	ASN	0	-0.063	-0.051	23.009	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	349	ASP	-1	-0.896	-0.935	26.052	-0.117	-0.117	0.000	0.000	0.000	0.000
158	A	361	THR	0	-0.082	-0.056	22.446	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	362	ASN	0	-0.037	-0.037	21.400	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	363	ILE	0	0.076	0.049	22.694	0.002	0.002	0.000	0.000	0.000	0.000
161	A	364	VAL	0	-0.010	0.002	19.744	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	365	THR	0	0.054	0.031	22.239	0.009	0.009	0.000	0.000	0.000	0.000
163	A	366	MET	0	-0.077	-0.042	16.207	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	367	TYR	0	0.069	0.032	21.616	0.010	0.010	0.000	0.000	0.000	0.000
165	A	368	ARG	1	0.906	0.946	17.670	0.166	0.166	0.000	0.000	0.000	0.000
166	A	369	LYS	1	0.964	0.982	22.480	0.195	0.195	0.000	0.000	0.000	0.000
167	A	370	ASP	-1	-0.802	-0.903	22.430	-0.143	-0.143	0.000	0.000	0.000	0.000
168	A	371	GLY	0	-0.028	-0.010	25.091	0.014	0.014	0.000	0.000	0.000	0.000
169	A	372	GLU	-1	-0.943	-0.957	22.200	-0.094	-0.094	0.000	0.000	0.000	0.000
170	A	373	VAL	0	-0.021	-0.017	23.946	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	374	ILE	0	-0.027	-0.011	18.508	0.007	0.007	0.000	0.000	0.000	0.000
172	A	375	GLU	-1	-0.910	-0.952	21.792	-0.106	-0.106	0.000	0.000	0.000	0.000
173	A	376	LEU	0	-0.070	-0.028	17.396	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	377	PRO	0	0.015	0.011	20.005	0.009	0.009	0.000	0.000	0.000	0.000
175	A	378	LEU	0	-0.024	-0.016	22.014	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	379	LEU	0	0.016	0.023	16.710	0.004	0.004	0.000	0.000	0.000	0.000
177	A	380	THR	0	-0.033	-0.026	17.113	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	381	LYS	1	0.968	0.964	17.682	0.162	0.162	0.000	0.000	0.000	0.000
179	A	382	LYS	1	0.999	1.000	10.478	0.231	0.231	0.000	0.000	0.000	0.000
180	A	383	GLU	-1	-0.842	-0.919	12.826	-0.228	-0.228	0.000	0.000	0.000	0.000
181	A	384	VAL	0	0.060	0.030	13.686	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	385	ALA	0	-0.001	-0.003	12.716	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	386	ARG	1	0.936	0.968	6.285	0.659	0.659	0.000	0.000	0.000	0.000
184	A	387	GLU	-1	-0.904	-0.946	10.350	-0.347	-0.347	0.000	0.000	0.000	0.000
185	A	388	ILE	0	-0.008	-0.013	12.958	0.015	0.015	0.000	0.000	0.000	0.000
186	A	389	LEU	0	-0.035	-0.020	9.041	0.011	0.011	0.000	0.000	0.000	0.000
187	A	390	LYS	1	0.969	1.003	9.315	0.174	0.174	0.000	0.000	0.000	0.000
188	A	391	GLN	0	0.007	-0.012	10.231	0.079	0.079	0.000	0.000	0.000	0.000
189	A	392	ILE	0	-0.028	-0.018	12.232	0.038	0.038	0.000	0.000	0.000	0.000
190	A	393	GLU	-1	-0.911	-0.964	7.162	-0.581	-0.581	0.000	0.000	0.000	0.000
191	A	394	MET	0	-0.029	-0.010	10.834	0.083	0.083	0.000	0.000	0.000	0.000
192	A	395	MET	0	-0.022	-0.017	13.642	0.027	0.027	0.000	0.000	0.000	0.000
193	A	396	LEU	0	-0.037	-0.019	11.831	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	397	GLU	-1	-0.988	-0.989	11.438	-0.231	-0.231	0.000	0.000	0.000	0.000
195	A	398	ASP	-1	-0.996	-0.984	15.375	-0.136	-0.136	0.000	0.000	0.000	0.000
196	A	399	ASP	-1	-1.032	-1.003	18.547	-0.244	-0.244	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:182:SER)