FMO DATABASE

FMODB ID: 5292Z

Calculation Name: 5J1B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J1B

Chain ID: A

ChEMBL ID:

UniProt ID: P32566

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	OptAll
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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2842125.678557
FMO2-HF: Nuclear repulsion	2752685.468711
FMO2-HF: Total energy	-89440.209846
FMO2-MP2: Total energy	-89704.902409

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:84:ASN)

Summations of interaction energy for fragment #1(A:84:ASN)

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.
3.493	7.477	0.068	-1.81	-2.241	0.003

Interaction energy analysis for fragmet #1(A:84:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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	86	GLY	0	0.044	0.024	2.770	0.582	3.688	0.067	-1.611	-1.562	0.003
4	A	87	VAL	0	-0.010	0.000	3.241	2.889	3.423	0.003	-0.155	-0.382	0.000
5	A	88	SER	0	0.002	-0.005	4.181	1.644	1.769	-0.001	-0.003	-0.120	0.000
6	A	89	GLU	-1	-0.849	-0.929	4.287	-6.636	-6.417	-0.001	-0.041	-0.177	0.000
7	A	90	THR	0	0.007	-0.018	7.495	0.935	0.935	0.000	0.000	0.000	0.000
8	A	91	LEU	0	-0.061	-0.018	8.543	0.569	0.569	0.000	0.000	0.000	0.000
9	A	92	LEU	0	-0.018	0.001	10.267	0.381	0.381	0.000	0.000	0.000	0.000
10	A	93	ALA	0	0.013	0.007	11.641	0.296	0.296	0.000	0.000	0.000	0.000
11	A	94	TRP	0	0.038	0.008	12.865	0.254	0.254	0.000	0.000	0.000	0.000
12	A	95	ARG	1	0.909	0.971	14.718	0.948	0.948	0.000	0.000	0.000	0.000
13	A	96	HIS	0	-0.068	-0.056	15.052	0.100	0.100	0.000	0.000	0.000	0.000
14	A	97	ILE	0	0.007	0.011	16.404	0.103	0.103	0.000	0.000	0.000	0.000
15	A	98	ASP	-1	-0.822	-0.887	19.081	-0.808	-0.808	0.000	0.000	0.000	0.000
16	A	99	PHE	0	-0.101	-0.038	20.709	0.068	0.068	0.000	0.000	0.000	0.000
17	A	100	TRP	0	0.077	0.045	22.079	0.042	0.042	0.000	0.000	0.000	0.000
18	A	101	THR	0	0.024	-0.015	23.002	0.054	0.054	0.000	0.000	0.000	0.000
19	A	102	SER	0	-0.094	-0.049	25.038	0.046	0.046	0.000	0.000	0.000	0.000
20	A	103	GLU	-1	-0.959	-0.970	26.818	-0.328	-0.328	0.000	0.000	0.000	0.000
21	A	104	HIS	0	-0.097	-0.059	26.443	0.058	0.058	0.000	0.000	0.000	0.000
22	A	105	ASN	0	-0.047	-0.038	28.495	0.020	0.020	0.000	0.000	0.000	0.000
23	A	106	PRO	0	0.064	0.026	28.954	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	107	ASP	-1	-0.863	-0.918	30.104	-0.355	-0.355	0.000	0.000	0.000	0.000
25	A	108	LEU	0	0.010	0.009	25.852	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	109	ASN	0	-0.079	-0.045	24.376	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	110	ALA	0	0.012	0.005	26.114	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	111	THR	0	-0.026	-0.001	26.760	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	112	LEU	0	-0.057	-0.028	21.493	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	113	SER	0	0.022	0.005	23.075	0.023	0.023	0.000	0.000	0.000	0.000
31	A	114	ASP	-1	-0.887	-0.932	22.215	-0.583	-0.583	0.000	0.000	0.000	0.000
32	A	115	PRO	0	-0.066	-0.029	18.257	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	116	CYS	0	-0.022	0.002	18.433	0.047	0.047	0.000	0.000	0.000	0.000
34	A	117	THR	0	-0.061	-0.067	18.848	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	118	GLN	0	0.007	-0.014	15.553	-0.165	-0.165	0.000	0.000	0.000	0.000
36	A	119	ASN	0	-0.012	0.014	18.666	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	120	ASP	-1	-0.747	-0.835	21.425	-0.537	-0.537	0.000	0.000	0.000	0.000
38	A	121	ILE	0	0.007	-0.003	15.300	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	122	THR	0	-0.051	-0.043	18.942	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	123	HIS	0	-0.030	-0.029	20.055	0.031	0.031	0.000	0.000	0.000	0.000
41	A	124	ALA	0	0.058	0.038	20.349	0.023	0.023	0.000	0.000	0.000	0.000
42	A	125	GLU	-1	-0.811	-0.892	15.456	-0.972	-0.972	0.000	0.000	0.000	0.000
43	A	126	GLU	-1	-0.916	-0.956	19.975	-0.316	-0.316	0.000	0.000	0.000	0.000
44	A	127	ASP	-1	-0.897	-0.946	23.435	-0.373	-0.373	0.000	0.000	0.000	0.000
45	A	128	LEU	0	-0.097	-0.049	20.979	0.012	0.012	0.000	0.000	0.000	0.000
46	A	129	GLU	-1	-1.000	-0.986	22.915	-0.306	-0.306	0.000	0.000	0.000	0.000
47	A	130	VAL	0	-0.058	-0.026	17.640	0.014	0.014	0.000	0.000	0.000	0.000
48	A	131	SER	0	-0.006	0.000	14.231	0.018	0.018	0.000	0.000	0.000	0.000
49	A	132	PHE	0	0.016	0.001	13.854	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	133	PRO	0	0.004	-0.013	9.211	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	134	ASN	0	-0.023	-0.019	4.827	0.856	0.856	0.000	0.000	0.000	0.000
52	A	135	PRO	0	0.005	0.008	5.801	0.308	0.308	0.000	0.000	0.000	0.000
53	A	136	VAL	0	0.035	0.020	7.869	0.450	0.450	0.000	0.000	0.000	0.000
54	A	137	LYS	1	0.793	0.881	10.944	1.416	1.416	0.000	0.000	0.000	0.000
55	A	138	ALA	0	-0.025	-0.015	8.676	0.210	0.210	0.000	0.000	0.000	0.000
56	A	139	SER	0	0.031	0.014	10.746	0.228	0.228	0.000	0.000	0.000	0.000
57	A	140	PHE	0	0.051	0.022	13.138	0.140	0.140	0.000	0.000	0.000	0.000
58	A	141	LYS	1	0.828	0.928	12.927	1.327	1.327	0.000	0.000	0.000	0.000
59	A	142	ILE	0	-0.062	-0.027	12.653	0.018	0.018	0.000	0.000	0.000	0.000
60	A	143	HIS	1	0.824	0.876	16.554	0.975	0.975	0.000	0.000	0.000	0.000
61	A	144	ASP	-1	-0.764	-0.869	18.603	-0.821	-0.821	0.000	0.000	0.000	0.000
62	A	145	GLY	0	-0.022	-0.009	20.082	0.072	0.072	0.000	0.000	0.000	0.000
63	A	146	GLN	0	-0.030	-0.029	21.839	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	147	GLU	-1	-0.780	-0.899	24.967	-0.432	-0.432	0.000	0.000	0.000	0.000
65	A	148	ASP	-1	-0.905	-0.958	28.445	-0.367	-0.367	0.000	0.000	0.000	0.000
66	A	149	LEU	0	-0.065	-0.014	32.158	0.025	0.025	0.000	0.000	0.000	0.000
67	A	150	GLU	-1	-0.869	-0.916	34.129	-0.259	-0.259	0.000	0.000	0.000	0.000
68	A	151	SER	0	-0.160	-0.099	37.625	0.009	0.009	0.000	0.000	0.000	0.000
69	A	152	MET	0	-0.041	-0.010	36.170	0.018	0.018	0.000	0.000	0.000	0.000
70	A	153	THR	0	-0.021	-0.036	33.083	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	154	GLY	0	-0.040	-0.001	34.233	0.003	0.003	0.000	0.000	0.000	0.000
72	A	155	THR	0	-0.059	-0.049	27.998	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	156	SER	0	-0.019	-0.031	29.067	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	157	GLY	0	-0.004	0.007	26.692	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	158	LEU	0	-0.006	-0.006	20.063	0.004	0.004	0.000	0.000	0.000	0.000
76	A	159	PHE	0	-0.028	-0.026	17.808	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	160	TYR	0	-0.088	-0.080	22.712	0.010	0.010	0.000	0.000	0.000	0.000
78	A	161	GLY	0	0.072	0.046	26.268	0.037	0.037	0.000	0.000	0.000	0.000
79	A	162	PHE	0	-0.060	-0.019	24.452	0.015	0.015	0.000	0.000	0.000	0.000
80	A	163	GLN	0	0.059	0.040	24.528	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	164	LEU	0	-0.055	-0.027	17.947	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	165	MET	0	-0.057	-0.019	21.833	0.071	0.071	0.000	0.000	0.000	0.000
83	A	166	THR	0	0.052	0.024	21.509	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	167	LEU	0	0.001	-0.015	19.004	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	168	ASP	-1	-0.846	-0.923	22.035	-0.512	-0.512	0.000	0.000	0.000	0.000
86	A	169	GLN	0	0.004	0.014	25.128	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	170	VAL	0	-0.004	0.007	19.502	0.010	0.010	0.000	0.000	0.000	0.000
88	A	171	VAL	0	0.019	0.022	22.915	0.013	0.013	0.000	0.000	0.000	0.000
89	A	172	ALA	0	0.025	0.009	24.575	0.032	0.032	0.000	0.000	0.000	0.000
90	A	173	MET	0	0.007	-0.005	25.339	0.045	0.045	0.000	0.000	0.000	0.000
91	A	174	THR	0	-0.014	-0.022	22.685	0.003	0.003	0.000	0.000	0.000	0.000
92	A	175	GLN	0	-0.037	-0.020	25.120	0.048	0.048	0.000	0.000	0.000	0.000
93	A	176	ALA	0	-0.029	-0.004	28.314	0.036	0.036	0.000	0.000	0.000	0.000
94	A	177	TRP	0	0.012	-0.015	26.175	0.056	0.056	0.000	0.000	0.000	0.000
95	A	178	ARG	1	0.837	0.918	22.783	0.510	0.510	0.000	0.000	0.000	0.000
96	A	179	ASN	0	-0.007	-0.009	29.104	0.040	0.040	0.000	0.000	0.000	0.000
97	A	180	VAL	0	-0.010	0.006	31.266	0.028	0.028	0.000	0.000	0.000	0.000
98	A	181	ALA	0	0.036	0.020	29.220	0.024	0.024	0.000	0.000	0.000	0.000
99	A	182	LYS	1	0.929	0.961	31.367	0.309	0.309	0.000	0.000	0.000	0.000
100	A	183	ASN	0	-0.025	-0.012	34.179	0.034	0.034	0.000	0.000	0.000	0.000
101	A	184	LEU	0	0.012	0.008	32.854	0.016	0.016	0.000	0.000	0.000	0.000
102	A	185	ASN	0	-0.025	-0.014	31.937	0.010	0.010	0.000	0.000	0.000	0.000
103	A	186	LYS	1	0.843	0.911	35.717	0.214	0.214	0.000	0.000	0.000	0.000
104	A	187	ARG	1	0.888	0.953	38.399	0.211	0.211	0.000	0.000	0.000	0.000
105	A	188	SER	0	0.025	0.036	36.329	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	218	PRO	0	0.034	0.001	34.020	0.009	0.009	0.000	0.000	0.000	0.000
107	A	219	ASP	-1	-0.902	-0.937	32.143	-0.213	-0.213	0.000	0.000	0.000	0.000
108	A	220	GLN	0	-0.055	-0.035	28.217	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	221	LYS	1	0.833	0.901	26.738	0.252	0.252	0.000	0.000	0.000	0.000
110	A	222	SER	0	-0.007	-0.002	20.784	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	223	ILE	0	-0.046	-0.006	20.921	0.056	0.056	0.000	0.000	0.000	0.000
112	A	224	PRO	0	0.129	0.037	16.566	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	225	PRO	0	-0.001	0.011	19.780	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	226	ASN	0	-0.012	-0.008	20.856	0.001	0.001	0.000	0.000	0.000	0.000
115	A	227	ALA	0	0.055	0.043	16.390	0.019	0.019	0.000	0.000	0.000	0.000
116	A	228	VAL	0	0.056	0.041	17.325	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	229	GLN	0	-0.019	-0.010	19.799	0.086	0.086	0.000	0.000	0.000	0.000
118	A	230	PRO	0	0.000	0.008	22.781	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	231	VAL	0	-0.025	-0.023	25.278	0.036	0.036	0.000	0.000	0.000	0.000
120	A	232	TYR	0	-0.018	-0.020	26.897	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	233	ALA	0	0.012	0.007	26.765	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	234	HIS	0	0.025	-0.003	23.146	0.014	0.014	0.000	0.000	0.000	0.000
123	A	235	PRO	0	-0.033	-0.024	24.395	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	236	ALA	0	0.044	0.030	19.781	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	237	TRP	0	-0.080	-0.023	19.267	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	238	ILE	0	0.053	0.032	17.612	0.064	0.064	0.000	0.000	0.000	0.000
127	A	239	PRO	0	-0.049	-0.011	18.674	-0.119	-0.119	0.000	0.000	0.000	0.000
128	A	240	LEU	0	0.007	-0.017	15.040	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	241	ILE	0	0.001	0.016	18.923	0.004	0.004	0.000	0.000	0.000	0.000
130	A	242	THR	0	-0.039	-0.033	21.823	0.029	0.029	0.000	0.000	0.000	0.000
131	A	243	ASP	-1	-0.781	-0.909	25.605	-0.456	-0.456	0.000	0.000	0.000	0.000
132	A	244	ASN	0	-0.014	0.005	28.265	0.020	0.020	0.000	0.000	0.000	0.000
133	A	245	ALA	0	-0.005	0.020	30.814	0.032	0.032	0.000	0.000	0.000	0.000
134	A	246	GLY	0	-0.066	-0.050	30.951	0.025	0.025	0.000	0.000	0.000	0.000
135	A	247	ASN	0	-0.082	-0.048	27.112	0.003	0.003	0.000	0.000	0.000	0.000
136	A	248	HIS	0	0.053	0.018	22.816	0.025	0.025	0.000	0.000	0.000	0.000
137	A	249	ILE	0	0.032	0.024	17.969	0.011	0.011	0.000	0.000	0.000	0.000
138	A	250	GLY	0	0.029	0.011	18.205	0.016	0.016	0.000	0.000	0.000	0.000
139	A	251	VAL	0	-0.011	0.009	12.661	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	252	ASP	-1	-0.793	-0.904	14.980	-0.634	-0.634	0.000	0.000	0.000	0.000
141	A	253	LEU	0	-0.019	-0.017	14.179	-0.146	-0.146	0.000	0.000	0.000	0.000
142	A	254	ALA	0	-0.038	-0.026	16.415	0.118	0.118	0.000	0.000	0.000	0.000
143	A	255	PRO	0	0.027	0.040	14.350	0.041	0.041	0.000	0.000	0.000	0.000
144	A	256	GLY	0	-0.034	-0.020	17.267	0.092	0.092	0.000	0.000	0.000	0.000
145	A	257	PRO	0	-0.034	-0.032	17.465	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	258	ASN	0	-0.085	-0.042	17.156	0.082	0.082	0.000	0.000	0.000	0.000
147	A	259	GLY	0	0.015	0.007	14.556	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	260	LYS	1	0.873	0.958	5.267	3.221	3.221	0.000	0.000	0.000	0.000
149	A	261	TYR	0	0.017	0.003	10.829	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	262	ALA	0	-0.011	-0.018	9.379	-0.327	-0.327	0.000	0.000	0.000	0.000
151	A	263	GLN	0	-0.048	-0.016	10.811	-0.374	-0.374	0.000	0.000	0.000	0.000
152	A	264	ILE	0	-0.023	-0.010	11.771	0.116	0.116	0.000	0.000	0.000	0.000
153	A	265	ILE	0	-0.030	-0.019	14.418	0.110	0.110	0.000	0.000	0.000	0.000
154	A	266	THR	0	0.011	0.007	17.936	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	267	PHE	0	-0.023	-0.027	21.380	0.056	0.056	0.000	0.000	0.000	0.000
156	A	268	GLY	0	0.057	0.020	24.227	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	269	ARG	1	0.837	0.906	27.744	0.347	0.347	0.000	0.000	0.000	0.000
158	A	270	ASP	-1	-0.820	-0.882	30.378	-0.321	-0.321	0.000	0.000	0.000	0.000
159	A	271	PHE	0	-0.008	-0.002	24.592	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	272	ASP	-1	-0.786	-0.874	27.192	-0.322	-0.322	0.000	0.000	0.000	0.000
161	A	273	THR	0	-0.076	-0.038	25.350	0.010	0.010	0.000	0.000	0.000	0.000
162	A	274	LYS	1	0.827	0.928	22.102	0.417	0.417	0.000	0.000	0.000	0.000
163	A	275	PHE	0	0.007	-0.018	20.478	0.043	0.043	0.000	0.000	0.000	0.000
164	A	276	VAL	0	0.014	0.004	13.898	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.024	-0.002	15.549	0.012	0.012	0.000	0.000	0.000	0.000
166	A	278	ALA	0	-0.007	0.000	11.293	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	279	GLU	-1	-0.880	-0.951	7.206	-1.638	-1.638	0.000	0.000	0.000	0.000
168	A	280	ASN	0	0.019	0.012	5.141	0.321	0.321	0.000	0.000	0.000	0.000
169	A	281	TRP	0	0.071	0.009	8.934	0.276	0.276	0.000	0.000	0.000	0.000
170	A	282	GLY	0	0.059	0.033	8.142	0.382	0.382	0.000	0.000	0.000	0.000
171	A	283	GLU	-1	-0.927	-0.976	6.754	-2.619	-2.619	0.000	0.000	0.000	0.000
172	A	284	PHE	0	-0.035	-0.010	9.586	0.507	0.507	0.000	0.000	0.000	0.000
173	A	285	LEU	0	0.043	0.035	11.760	0.254	0.254	0.000	0.000	0.000	0.000
174	A	286	LEU	0	0.027	0.009	9.896	0.276	0.276	0.000	0.000	0.000	0.000
175	A	287	SER	0	-0.098	-0.050	13.045	0.311	0.311	0.000	0.000	0.000	0.000
176	A	288	PHE	0	0.047	0.016	14.981	0.147	0.147	0.000	0.000	0.000	0.000
177	A	289	ALA	0	0.039	0.012	15.657	0.120	0.120	0.000	0.000	0.000	0.000
178	A	290	ASN	0	-0.058	-0.046	14.564	0.231	0.231	0.000	0.000	0.000	0.000
179	A	291	ASP	-1	-0.747	-0.812	18.222	-0.615	-0.615	0.000	0.000	0.000	0.000
180	A	292	LEU	0	0.024	0.021	20.478	0.078	0.078	0.000	0.000	0.000	0.000
181	A	293	GLU	-1	-0.793	-0.888	19.491	-0.565	-0.565	0.000	0.000	0.000	0.000
182	A	294	ALA	0	-0.060	-0.018	21.864	0.067	0.067	0.000	0.000	0.000	0.000
183	A	295	GLY	0	-0.010	-0.010	23.547	0.065	0.065	0.000	0.000	0.000	0.000
184	A	296	ASN	0	-0.095	-0.057	22.685	0.084	0.084	0.000	0.000	0.000	0.000
185	A	297	TRP	0	-0.039	-0.007	25.592	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	298	TYR	0	-0.061	-0.030	28.426	0.037	0.037	0.000	0.000	0.000	0.000
187	A	299	LEU	0	0.064	0.039	30.727	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	300	VAL	0	-0.028	-0.004	33.617	0.029	0.029	0.000	0.000	0.000	0.000
189	A	310	ASP	-1	-0.940	-0.977	33.157	-0.312	-0.312	0.000	0.000	0.000	0.000
190	A	311	GLY	0	-0.013	-0.018	33.711	0.017	0.017	0.000	0.000	0.000	0.000
191	A	312	GLU	-1	-0.862	-0.895	32.274	-0.428	-0.428	0.000	0.000	0.000	0.000
192	A	313	LEU	0	0.014	0.015	25.792	0.017	0.017	0.000	0.000	0.000	0.000
193	A	314	VAL	0	-0.014	-0.014	29.104	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	315	PHE	0	0.027	0.017	23.415	0.011	0.011	0.000	0.000	0.000	0.000
195	A	316	ARG	1	0.852	0.914	27.600	0.341	0.341	0.000	0.000	0.000	0.000
196	A	317	ASP	-1	-0.802	-0.855	26.145	-0.390	-0.390	0.000	0.000	0.000	0.000
197	A	318	LYS	1	0.931	0.972	27.618	0.389	0.389	0.000	0.000	0.000	0.000
198	A	319	LYS	1	0.831	0.900	24.404	0.391	0.391	0.000	0.000	0.000	0.000
199	A	320	SER	0	-0.068	-0.056	29.006	0.026	0.026	0.000	0.000	0.000	0.000
200	A	321	ASN	0	-0.028	-0.015	31.549	0.003	0.003	0.000	0.000	0.000	0.000
201	A	322	GLY	0	0.023	0.030	31.699	0.011	0.011	0.000	0.000	0.000	0.000
202	A	323	PRO	0	-0.010	-0.015	32.737	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	324	ILE	0	0.035	0.005	31.653	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	325	GLN	0	-0.069	-0.025	28.783	0.009	0.009	0.000	0.000	0.000	0.000
205	A	326	ASP	-1	-0.708	-0.854	27.944	-0.508	-0.508	0.000	0.000	0.000	0.000
206	A	327	TYR	0	0.019	-0.012	19.784	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	328	PHE	0	0.043	0.021	23.203	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	329	GLU	-1	-0.889	-0.939	24.282	-0.389	-0.389	0.000	0.000	0.000	0.000
209	A	330	VAL	0	-0.029	0.002	22.216	0.010	0.010	0.000	0.000	0.000	0.000
210	A	331	LEU	0	0.034	0.018	18.147	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	332	LYS	1	0.843	0.944	20.482	0.425	0.425	0.000	0.000	0.000	0.000
212	A	333	ARG	1	0.834	0.893	22.737	0.402	0.402	0.000	0.000	0.000	0.000
213	A	334	ARG	1	0.824	0.874	18.513	0.760	0.760	0.000	0.000	0.000	0.000
214	A	335	THR	0	0.014	0.004	17.902	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	336	TRP	0	-0.052	-0.019	19.235	0.033	0.033	0.000	0.000	0.000	0.000
216	A	337	ILE	0	-0.009	-0.009	21.058	0.039	0.039	0.000	0.000	0.000	0.000
217	A	338	LYS	1	0.859	0.934	12.328	0.909	0.909	0.000	0.000	0.000	0.000
218	A	339	TYR	0	0.054	0.018	18.356	0.075	0.075	0.000	0.000	0.000	0.000
219	A	340	GLN	0	-0.031	-0.037	19.584	0.049	0.049	0.000	0.000	0.000	0.000
220	A	341	LEU	0	-0.012	-0.005	19.658	0.047	0.047	0.000	0.000	0.000	0.000
221	A	342	GLU	-1	-0.833	-0.911	14.144	-0.544	-0.544	0.000	0.000	0.000	0.000
222	A	343	ARG	1	0.854	0.921	18.464	0.208	0.208	0.000	0.000	0.000	0.000
223	A	344	PRO	0	-0.037	-0.011	21.368	0.027	0.027	0.000	0.000	0.000	0.000
224	A	345	HIS	0	-0.024	0.011	18.122	0.075	0.075	0.000	0.000	0.000	0.000
225	A	346	ARG	1	0.840	0.874	18.818	-0.130	-0.130	0.000	0.000	0.000	0.000
226	A	347	ASP	-1	-0.870	-0.881	18.691	0.211	0.211	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:84:ASN)