FMO DATABASE

FMODB ID: 1NJ6Z

Calculation Name: 3IBX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IBX

Chain ID: A

ChEMBL ID:

UniProt ID: A8KRL3

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2829054.724917
FMO2-HF: Nuclear repulsion	2739037.647107
FMO2-HF: Total energy	-90017.07781
FMO2-MP2: Total energy	-90277.854972

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:-3:ASP)

Summations of interaction energy for fragment #1(A:-3:ASP)

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.
83.693	78.942	4.524	3.567	-3.34	-0.001

Interaction energy analysis for fragmet #1(A:-3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.927 / 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	-1	PHE	0	-0.046	-0.024	2.832	-0.068	-4.512	-0.116	5.482	-0.921	-0.003
4	A	0	THR	0	-0.010	0.010	2.169	-8.913	-9.605	4.642	-1.895	-2.055	0.002
5	A	1	MET	0	-0.022	-0.001	4.592	2.185	2.324	-0.001	-0.009	-0.129	0.000
6	A	2	GLN	0	0.021	0.010	4.694	3.176	3.422	-0.001	-0.011	-0.235	0.000
7	A	3	VAL	0	0.052	-0.003	6.882	-5.116	-5.116	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.015	-0.029	8.491	-3.916	-3.916	0.000	0.000	0.000	0.000
9	A	5	GLN	0	-0.002	-0.003	9.116	-4.554	-4.554	0.000	0.000	0.000	0.000
10	A	6	TYR	0	-0.053	-0.042	11.273	-2.534	-2.534	0.000	0.000	0.000	0.000
11	A	7	LEU	0	-0.023	-0.006	13.266	-1.985	-1.985	0.000	0.000	0.000	0.000
12	A	8	TYR	0	0.001	0.002	14.312	-1.243	-1.243	0.000	0.000	0.000	0.000
13	A	9	GLN	0	-0.003	-0.011	14.993	-2.339	-2.339	0.000	0.000	0.000	0.000
14	A	10	ASN	0	-0.084	-0.052	17.008	-1.802	-1.802	0.000	0.000	0.000	0.000
15	A	11	ALA	0	0.036	0.032	19.176	-0.820	-0.820	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.040	-0.014	18.972	-1.008	-1.008	0.000	0.000	0.000	0.000
17	A	13	SER	0	0.006	-0.002	21.895	-0.549	-0.549	0.000	0.000	0.000	0.000
18	A	14	ILE	0	0.043	0.033	24.238	-0.375	-0.375	0.000	0.000	0.000	0.000
19	A	15	TRP	0	0.019	-0.014	18.129	-0.182	-0.182	0.000	0.000	0.000	0.000
20	A	16	GLY	0	-0.003	0.008	25.081	-0.260	-0.260	0.000	0.000	0.000	0.000
21	A	17	ASP	-1	-0.878	-0.940	27.018	10.308	10.308	0.000	0.000	0.000	0.000
22	A	18	CYS	0	-0.095	-0.047	27.527	-0.370	-0.370	0.000	0.000	0.000	0.000
23	A	19	ILE	0	-0.015	-0.006	25.248	-0.371	-0.371	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.069	-0.032	29.569	-0.426	-0.426	0.000	0.000	0.000	0.000
25	A	21	HIS	0	0.026	0.015	32.545	-0.342	-0.342	0.000	0.000	0.000	0.000
26	A	22	PRO	0	0.001	-0.014	34.489	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	23	PHE	0	0.020	0.004	34.917	-0.138	-0.138	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.048	0.027	30.560	-0.082	-0.082	0.000	0.000	0.000	0.000
29	A	25	GLN	0	-0.018	-0.016	32.661	-0.266	-0.266	0.000	0.000	0.000	0.000
30	A	26	GLY	0	-0.012	-0.008	35.638	-0.156	-0.156	0.000	0.000	0.000	0.000
31	A	27	ILE	0	-0.033	-0.016	33.919	-0.201	-0.201	0.000	0.000	0.000	0.000
32	A	28	GLY	0	0.008	0.011	34.604	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.878	0.937	35.252	-8.544	-8.544	0.000	0.000	0.000	0.000
34	A	30	GLY	0	0.042	0.010	38.793	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.077	-0.050	40.629	-0.156	-0.156	0.000	0.000	0.000	0.000
36	A	32	LEU	0	-0.032	0.021	38.157	-0.172	-0.172	0.000	0.000	0.000	0.000
37	A	33	GLU	-1	-0.792	-0.872	41.746	7.336	7.336	0.000	0.000	0.000	0.000
38	A	34	ARG	1	0.944	0.967	43.605	-7.160	-7.160	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.921	-0.967	44.090	7.005	7.005	0.000	0.000	0.000	0.000
40	A	36	LYS	1	0.911	0.959	41.843	-7.281	-7.281	0.000	0.000	0.000	0.000
41	A	37	PHE	0	0.012	0.003	36.035	0.165	0.165	0.000	0.000	0.000	0.000
42	A	38	ARG	1	0.777	0.862	39.903	-6.825	-6.825	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.010	-0.001	40.461	0.070	0.070	0.000	0.000	0.000	0.000
44	A	40	TYR	0	0.052	0.019	32.003	0.008	0.008	0.000	0.000	0.000	0.000
45	A	41	ILE	0	-0.013	0.000	36.734	0.208	0.208	0.000	0.000	0.000	0.000
46	A	42	ILE	0	-0.020	-0.004	37.875	0.100	0.100	0.000	0.000	0.000	0.000
47	A	43	GLN	0	0.010	0.003	37.272	0.253	0.253	0.000	0.000	0.000	0.000
48	A	44	ASP	-1	-0.790	-0.899	32.117	10.293	10.293	0.000	0.000	0.000	0.000
49	A	45	TYR	0	0.001	0.006	33.948	0.227	0.227	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.035	-0.026	35.645	0.116	0.116	0.000	0.000	0.000	0.000
51	A	47	TYR	0	-0.015	-0.033	27.033	0.057	0.057	0.000	0.000	0.000	0.000
52	A	48	LEU	0	0.006	-0.010	29.328	0.327	0.327	0.000	0.000	0.000	0.000
53	A	49	LEU	0	0.001	0.012	31.347	0.240	0.240	0.000	0.000	0.000	0.000
54	A	50	GLU	-1	-0.872	-0.928	32.518	9.355	9.355	0.000	0.000	0.000	0.000
55	A	51	TYR	0	0.010	-0.006	22.817	0.148	0.148	0.000	0.000	0.000	0.000
56	A	52	ALA	0	0.034	0.010	27.611	0.441	0.441	0.000	0.000	0.000	0.000
57	A	53	LYS	1	0.783	0.872	28.707	-9.269	-9.269	0.000	0.000	0.000	0.000
58	A	54	VAL	0	-0.006	0.006	24.360	0.084	0.084	0.000	0.000	0.000	0.000
59	A	55	PHE	0	0.030	0.009	21.534	0.452	0.452	0.000	0.000	0.000	0.000
60	A	56	ALA	0	-0.007	-0.003	25.153	0.275	0.275	0.000	0.000	0.000	0.000
61	A	57	LEU	0	-0.020	-0.016	25.712	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.025	0.013	22.637	0.269	0.269	0.000	0.000	0.000	0.000
63	A	59	VAL	0	-0.041	-0.019	22.950	0.377	0.377	0.000	0.000	0.000	0.000
64	A	60	VAL	0	-0.058	-0.032	25.170	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.759	0.869	23.050	-12.702	-12.702	0.000	0.000	0.000	0.000
66	A	62	ALA	0	0.007	0.027	20.343	0.675	0.675	0.000	0.000	0.000	0.000
67	A	63	CYS	0	-0.067	-0.040	19.188	-0.626	-0.626	0.000	0.000	0.000	0.000
68	A	64	ASP	-1	-0.777	-0.908	17.455	18.656	18.656	0.000	0.000	0.000	0.000
69	A	65	GLU	-1	-0.834	-0.896	19.790	12.799	12.799	0.000	0.000	0.000	0.000
70	A	66	ALA	0	-0.020	-0.003	17.582	-0.516	-0.516	0.000	0.000	0.000	0.000
71	A	67	VAL	0	0.064	0.022	15.700	-0.329	-0.329	0.000	0.000	0.000	0.000
72	A	68	MET	0	-0.074	-0.016	18.876	-0.654	-0.654	0.000	0.000	0.000	0.000
73	A	69	ARG	1	0.825	0.887	21.882	-14.318	-14.318	0.000	0.000	0.000	0.000
74	A	70	GLU	-1	-0.868	-0.920	17.135	18.534	18.534	0.000	0.000	0.000	0.000
75	A	71	PHE	0	0.028	0.011	19.276	-0.312	-0.312	0.000	0.000	0.000	0.000
76	A	72	SER	0	-0.026	-0.020	23.026	-0.695	-0.695	0.000	0.000	0.000	0.000
77	A	73	ASN	0	-0.049	-0.040	23.404	-0.910	-0.910	0.000	0.000	0.000	0.000
78	A	74	ALA	0	0.046	0.038	23.033	-0.365	-0.365	0.000	0.000	0.000	0.000
79	A	75	ILE	0	-0.025	-0.006	25.142	-0.466	-0.466	0.000	0.000	0.000	0.000
80	A	76	GLN	0	-0.021	-0.014	28.421	-0.688	-0.688	0.000	0.000	0.000	0.000
81	A	77	ASP	-1	-0.851	-0.916	26.454	11.539	11.539	0.000	0.000	0.000	0.000
82	A	78	ILE	0	-0.092	-0.034	27.297	-0.257	-0.257	0.000	0.000	0.000	0.000
83	A	79	LEU	0	-0.069	-0.042	30.947	-0.376	-0.376	0.000	0.000	0.000	0.000
84	A	80	ASN	0	-0.095	-0.043	33.100	-0.583	-0.583	0.000	0.000	0.000	0.000
85	A	81	ASN	0	0.068	0.030	30.077	-0.246	-0.246	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.905	-0.933	34.039	8.908	8.908	0.000	0.000	0.000	0.000
87	A	83	MET	0	-0.014	-0.015	33.878	-0.321	-0.321	0.000	0.000	0.000	0.000
88	A	84	SER	0	-0.025	0.004	32.059	0.133	0.133	0.000	0.000	0.000	0.000
89	A	85	ILE	0	0.007	-0.006	29.136	-0.367	-0.367	0.000	0.000	0.000	0.000
90	A	86	HIS	1	0.866	0.912	31.581	-10.155	-10.155	0.000	0.000	0.000	0.000
91	A	87	ASN	0	0.005	-0.012	35.476	-0.458	-0.458	0.000	0.000	0.000	0.000
92	A	88	HIS	0	-0.064	-0.017	36.932	-0.128	-0.128	0.000	0.000	0.000	0.000
93	A	89	TYR	0	0.015	-0.041	35.464	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	90	ILE	0	0.000	0.015	38.859	-0.226	-0.226	0.000	0.000	0.000	0.000
95	A	91	ARG	1	0.890	0.951	39.063	-8.335	-8.335	0.000	0.000	0.000	0.000
96	A	92	GLU	-1	-0.906	-0.938	42.141	7.335	7.335	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.057	-0.030	41.593	-0.176	-0.176	0.000	0.000	0.000	0.000
98	A	94	GLN	0	-0.029	-0.030	45.201	-0.197	-0.197	0.000	0.000	0.000	0.000
99	A	95	ILE	0	-0.027	0.004	42.392	-0.142	-0.142	0.000	0.000	0.000	0.000
100	A	96	THR	0	-0.020	-0.006	45.769	0.023	0.023	0.000	0.000	0.000	0.000
101	A	97	GLN	0	0.085	0.020	43.093	0.166	0.166	0.000	0.000	0.000	0.000
102	A	98	LYS	1	0.970	0.980	46.184	-6.024	-6.024	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.809	-0.876	46.225	6.857	6.857	0.000	0.000	0.000	0.000
104	A	100	LEU	0	0.010	0.009	41.147	0.049	0.049	0.000	0.000	0.000	0.000
105	A	101	GLN	0	-0.045	-0.025	43.447	0.096	0.096	0.000	0.000	0.000	0.000
106	A	102	ASN	0	-0.038	-0.022	45.419	0.009	0.009	0.000	0.000	0.000	0.000
107	A	103	ALA	0	-0.008	0.027	43.106	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	104	CYS	0	-0.013	-0.005	43.444	0.053	0.053	0.000	0.000	0.000	0.000
109	A	105	PRO	0	0.016	0.022	38.502	0.007	0.007	0.000	0.000	0.000	0.000
110	A	106	THR	0	0.022	-0.038	38.807	-0.110	-0.110	0.000	0.000	0.000	0.000
111	A	107	LEU	0	0.030	-0.006	38.671	0.166	0.166	0.000	0.000	0.000	0.000
112	A	108	ALA	0	0.021	0.034	35.661	0.183	0.183	0.000	0.000	0.000	0.000
113	A	109	ASN	0	-0.002	-0.010	34.321	0.521	0.521	0.000	0.000	0.000	0.000
114	A	110	LYS	1	0.949	0.968	34.014	-7.619	-7.619	0.000	0.000	0.000	0.000
115	A	111	SER	0	-0.032	-0.012	34.360	0.090	0.090	0.000	0.000	0.000	0.000
116	A	112	TYR	0	0.000	-0.027	26.040	0.280	0.280	0.000	0.000	0.000	0.000
117	A	113	THR	0	0.018	0.001	29.697	0.309	0.309	0.000	0.000	0.000	0.000
118	A	114	SER	0	-0.038	-0.038	30.639	0.122	0.122	0.000	0.000	0.000	0.000
119	A	115	TYR	0	-0.003	0.007	25.182	0.211	0.211	0.000	0.000	0.000	0.000
120	A	116	MET	0	0.020	0.021	25.382	0.427	0.427	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.004	0.007	26.461	0.341	0.341	0.000	0.000	0.000	0.000
122	A	118	ALA	0	-0.030	-0.011	28.626	0.137	0.137	0.000	0.000	0.000	0.000
123	A	119	GLU	-1	-0.799	-0.885	24.555	12.007	12.007	0.000	0.000	0.000	0.000
124	A	120	GLY	0	0.027	0.019	24.184	0.432	0.432	0.000	0.000	0.000	0.000
125	A	121	PHE	0	-0.058	-0.031	25.258	0.169	0.169	0.000	0.000	0.000	0.000
126	A	122	LYS	1	0.802	0.873	27.502	-11.516	-11.516	0.000	0.000	0.000	0.000
127	A	123	GLY	0	-0.021	0.017	23.445	0.056	0.056	0.000	0.000	0.000	0.000
128	A	124	SER	0	-0.061	-0.047	19.922	-0.166	-0.166	0.000	0.000	0.000	0.000
129	A	125	ILE	0	0.082	0.022	17.313	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	126	LYS	1	0.864	0.938	14.368	-21.526	-21.526	0.000	0.000	0.000	0.000
131	A	127	GLU	-1	-0.711	-0.834	17.245	16.103	16.103	0.000	0.000	0.000	0.000
132	A	128	VAL	0	-0.005	0.003	20.118	-0.298	-0.298	0.000	0.000	0.000	0.000
133	A	129	ALA	0	-0.013	0.000	15.797	-0.235	-0.235	0.000	0.000	0.000	0.000
134	A	130	ALA	0	-0.004	-0.007	16.855	0.251	0.251	0.000	0.000	0.000	0.000
135	A	131	ALA	0	-0.024	-0.015	17.903	-0.395	-0.395	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.022	-0.010	19.976	-0.650	-0.650	0.000	0.000	0.000	0.000
137	A	133	LEU	0	0.009	0.034	14.585	-0.234	-0.234	0.000	0.000	0.000	0.000
138	A	134	SER	0	0.005	-0.014	18.952	0.279	0.279	0.000	0.000	0.000	0.000
139	A	135	CYS	0	-0.035	0.044	21.087	-0.323	-0.323	0.000	0.000	0.000	0.000
140	A	136	GLY	0	0.056	0.019	21.478	-0.320	-0.320	0.000	0.000	0.000	0.000
141	A	137	TRP	0	0.025	-0.008	12.730	0.039	0.039	0.000	0.000	0.000	0.000
142	A	138	SER	0	0.019	-0.012	19.764	-0.322	-0.322	0.000	0.000	0.000	0.000
143	A	139	TYR	0	0.037	0.008	22.762	-0.619	-0.619	0.000	0.000	0.000	0.000
144	A	140	LEU	0	-0.017	0.012	18.735	-0.382	-0.382	0.000	0.000	0.000	0.000
145	A	141	VAL	0	0.004	-0.003	20.025	-0.349	-0.349	0.000	0.000	0.000	0.000
146	A	142	ILE	0	-0.004	0.002	22.740	-0.517	-0.517	0.000	0.000	0.000	0.000
147	A	143	ALA	0	-0.012	0.000	25.954	-0.459	-0.459	0.000	0.000	0.000	0.000
148	A	144	GLN	0	-0.010	-0.023	20.378	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.045	-0.013	25.486	-0.577	-0.577	0.000	0.000	0.000	0.000
150	A	146	LEU	0	0.022	-0.004	27.391	-0.399	-0.399	0.000	0.000	0.000	0.000
151	A	147	SER	0	-0.073	-0.027	28.157	-0.363	-0.363	0.000	0.000	0.000	0.000
152	A	148	GLN	0	-0.076	-0.037	27.254	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	149	ILE	0	-0.011	0.047	31.959	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	150	PRO	0	0.017	-0.011	35.150	-0.120	-0.120	0.000	0.000	0.000	0.000
155	A	151	ASN	0	-0.065	-0.065	36.525	-0.257	-0.257	0.000	0.000	0.000	0.000
156	A	152	ALA	0	0.048	0.036	34.204	-0.128	-0.128	0.000	0.000	0.000	0.000
157	A	153	LEU	0	-0.032	-0.016	31.298	0.008	0.008	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.896	-0.962	35.006	8.836	8.836	0.000	0.000	0.000	0.000
159	A	155	HIS	0	-0.009	0.027	38.426	-0.236	-0.236	0.000	0.000	0.000	0.000
160	A	156	ALA	0	0.012	-0.007	39.595	0.111	0.111	0.000	0.000	0.000	0.000
161	A	157	PHE	0	-0.027	-0.006	40.858	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	158	TYR	0	0.025	-0.019	37.074	0.080	0.080	0.000	0.000	0.000	0.000
163	A	159	GLY	0	0.069	0.059	35.734	0.272	0.272	0.000	0.000	0.000	0.000
164	A	160	HIS	0	-0.010	-0.011	34.263	0.352	0.352	0.000	0.000	0.000	0.000
165	A	161	TRP	0	0.027	0.011	29.646	0.294	0.294	0.000	0.000	0.000	0.000
166	A	162	ILE	0	0.029	0.023	30.259	0.402	0.402	0.000	0.000	0.000	0.000
167	A	163	LYS	1	0.920	0.982	29.301	-9.155	-9.155	0.000	0.000	0.000	0.000
168	A	164	GLY	0	-0.002	-0.006	28.861	0.345	0.345	0.000	0.000	0.000	0.000
169	A	165	TYR	0	0.005	0.000	26.127	0.225	0.225	0.000	0.000	0.000	0.000
170	A	166	SER	0	0.001	-0.022	24.611	0.524	0.524	0.000	0.000	0.000	0.000
171	A	167	SER	0	-0.056	-0.007	24.728	0.459	0.459	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.890	0.908	22.425	-11.710	-11.710	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.785	-0.885	21.594	13.023	13.023	0.000	0.000	0.000	0.000
174	A	170	PHE	0	0.038	0.031	22.265	0.468	0.468	0.000	0.000	0.000	0.000
175	A	171	GLN	0	-0.018	-0.024	18.944	1.187	1.187	0.000	0.000	0.000	0.000
176	A	172	ALA	0	-0.030	-0.002	17.718	1.224	1.224	0.000	0.000	0.000	0.000
177	A	173	CYS	0	-0.020	-0.002	17.564	0.728	0.728	0.000	0.000	0.000	0.000
178	A	174	VAL	0	0.034	0.016	16.311	0.699	0.699	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.029	-0.030	13.636	2.270	2.270	0.000	0.000	0.000	0.000
180	A	176	TRP	0	-0.067	-0.022	12.922	1.914	1.914	0.000	0.000	0.000	0.000
181	A	177	ASN	0	0.006	-0.007	13.919	0.313	0.313	0.000	0.000	0.000	0.000
182	A	178	ILE	0	0.005	0.001	10.052	0.649	0.649	0.000	0.000	0.000	0.000
183	A	179	ASN	0	-0.002	-0.010	9.106	4.839	4.839	0.000	0.000	0.000	0.000
184	A	180	LEU	0	-0.021	0.013	9.747	2.351	2.351	0.000	0.000	0.000	0.000
185	A	181	LEU	0	0.029	0.006	11.814	0.649	0.649	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.746	-0.843	6.349	39.380	39.380	0.000	0.000	0.000	0.000
187	A	183	SER	0	-0.068	-0.029	7.790	1.916	1.916	0.000	0.000	0.000	0.000
188	A	184	LEU	0	-0.011	-0.006	8.892	-1.324	-1.324	0.000	0.000	0.000	0.000
189	A	185	THR	0	-0.065	-0.058	10.127	-1.367	-1.367	0.000	0.000	0.000	0.000
190	A	186	LEU	0	0.015	0.020	5.304	-0.470	-0.470	0.000	0.000	0.000	0.000
191	A	187	ALA	0	-0.025	-0.013	8.459	0.062	0.062	0.000	0.000	0.000	0.000
192	A	188	SER	0	-0.092	-0.056	11.194	-1.889	-1.889	0.000	0.000	0.000	0.000
193	A	189	SER	0	-0.047	-0.037	12.977	0.531	0.531	0.000	0.000	0.000	0.000
194	A	190	LYN	0	0.093	0.017	15.390	0.509	0.509	0.000	0.000	0.000	0.000
195	A	191	GLN	0	-0.004	0.000	16.795	-0.102	-0.102	0.000	0.000	0.000	0.000
196	A	192	GLU	-1	-0.773	-0.845	16.618	19.422	19.422	0.000	0.000	0.000	0.000
197	A	193	ILE	0	0.012	0.005	12.125	-0.203	-0.203	0.000	0.000	0.000	0.000
198	A	194	GLU	-1	-0.781	-0.868	15.863	16.598	16.598	0.000	0.000	0.000	0.000
199	A	195	LYS	1	0.894	0.945	19.156	-14.800	-14.800	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.012	-0.016	14.989	-0.427	-0.427	0.000	0.000	0.000	0.000
201	A	197	LYS	1	0.831	0.906	17.378	-16.610	-16.610	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.925	-0.956	18.566	12.386	12.386	0.000	0.000	0.000	0.000
203	A	199	ILE	0	-0.002	0.015	20.694	-0.601	-0.601	0.000	0.000	0.000	0.000
204	A	200	PHE	0	0.012	0.008	17.507	-0.397	-0.397	0.000	0.000	0.000	0.000
205	A	201	ILE	0	0.029	0.015	20.464	-0.288	-0.288	0.000	0.000	0.000	0.000
206	A	202	THR	0	0.004	0.001	22.840	-0.705	-0.705	0.000	0.000	0.000	0.000
207	A	203	THR	0	-0.051	-0.032	22.839	-0.354	-0.354	0.000	0.000	0.000	0.000
208	A	204	SER	0	0.000	0.001	22.234	-0.245	-0.245	0.000	0.000	0.000	0.000
209	A	205	GLU	-1	-0.938	-0.968	24.889	10.902	10.902	0.000	0.000	0.000	0.000
210	A	206	TYR	0	-0.032	-0.033	28.122	-0.664	-0.664	0.000	0.000	0.000	0.000
211	A	207	GLU	-1	-0.748	-0.847	25.522	11.474	11.474	0.000	0.000	0.000	0.000
212	A	208	TYR	0	0.000	0.002	28.791	-0.358	-0.358	0.000	0.000	0.000	0.000
213	A	209	LEU	0	-0.018	-0.017	30.695	-0.418	-0.418	0.000	0.000	0.000	0.000
214	A	210	PHE	0	-0.040	-0.011	31.757	-0.436	-0.436	0.000	0.000	0.000	0.000
215	A	211	TRP	0	0.022	0.006	28.900	-0.516	-0.516	0.000	0.000	0.000	0.000
216	A	212	ASP	-1	-0.869	-0.916	34.192	8.274	8.274	0.000	0.000	0.000	0.000
217	A	213	MET	0	-0.064	0.007	36.015	-0.449	-0.449	0.000	0.000	0.000	0.000
218	A	214	ALA	0	-0.003	-0.001	36.665	-0.235	-0.235	0.000	0.000	0.000	0.000
219	A	215	TYR	0	-0.009	-0.007	38.480	-0.241	-0.241	0.000	0.000	0.000	0.000
220	A	216	GLN	0	-0.080	-0.037	40.206	-0.328	-0.328	0.000	0.000	0.000	0.000
221	A	217	SER	0	-0.043	-0.013	42.499	-0.189	-0.189	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ASP)