FMO DATABASE

FMODB ID: V5L21

Calculation Name: 4JHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JHR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDU0

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4014000.647215
FMO2-HF: Nuclear repulsion	3898779.887197
FMO2-HF: Total energy	-115220.760018
FMO2-MP2: Total energy	-115558.366768

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:110:ASN)

Summations of interaction energy for fragment #1(A:110: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.
-13.118	-8.272	1.843	-2.771	-3.919	-0.025

Interaction energy analysis for fragmet #1(A:110:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.003

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	112	ASP	-1	-0.824	-0.896	3.556	-1.577	0.501	-0.011	-0.856	-1.212	0.002
4	A	113	GLU	-1	-0.868	-0.938	2.324	-20.664	-18.102	1.854	-1.864	-2.552	-0.027
5	A	114	ALA	0	-0.005	0.001	3.839	1.577	1.783	0.000	-0.051	-0.155	0.000
6	A	115	ILE	0	0.037	0.022	5.450	1.001	1.001	0.000	0.000	0.000	0.000
7	A	116	VAL	0	0.029	0.024	8.479	0.440	0.440	0.000	0.000	0.000	0.000
8	A	117	CYS	0	-0.060	-0.025	7.473	0.519	0.519	0.000	0.000	0.000	0.000
9	A	118	CYS	0	-0.041	-0.009	9.101	0.421	0.421	0.000	0.000	0.000	0.000
10	A	119	GLN	0	-0.015	-0.013	11.845	0.244	0.244	0.000	0.000	0.000	0.000
11	A	120	ARG	1	0.962	0.978	10.315	2.196	2.196	0.000	0.000	0.000	0.000
12	A	121	HIS	0	-0.053	-0.029	14.139	0.141	0.141	0.000	0.000	0.000	0.000
13	A	122	LEU	0	0.013	0.009	15.779	0.133	0.133	0.000	0.000	0.000	0.000
14	A	123	ASP	-1	-0.858	-0.922	17.506	-0.724	-0.724	0.000	0.000	0.000	0.000
15	A	124	ILE	0	0.026	0.005	18.293	0.068	0.068	0.000	0.000	0.000	0.000
16	A	125	SER	0	-0.071	-0.048	19.286	0.066	0.066	0.000	0.000	0.000	0.000
17	A	126	ARG	1	0.799	0.881	21.072	0.535	0.535	0.000	0.000	0.000	0.000
18	A	127	GLU	-1	-0.937	-0.959	22.636	-0.537	-0.537	0.000	0.000	0.000	0.000
19	A	128	LEU	0	-0.092	-0.049	23.242	0.039	0.039	0.000	0.000	0.000	0.000
20	A	129	ASN	0	-0.080	-0.032	26.347	0.036	0.036	0.000	0.000	0.000	0.000
21	A	130	ASP	-1	-0.848	-0.919	22.934	-0.494	-0.494	0.000	0.000	0.000	0.000
22	A	131	LYS	1	0.886	0.913	23.942	0.327	0.327	0.000	0.000	0.000	0.000
23	A	132	VAL	0	0.004	0.005	22.816	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	133	GLY	0	0.021	0.004	20.356	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	134	GLU	-1	-0.743	-0.849	19.162	-0.491	-0.491	0.000	0.000	0.000	0.000
26	A	135	ALA	0	0.037	0.021	19.537	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	136	ARG	1	0.880	0.958	16.010	0.646	0.646	0.000	0.000	0.000	0.000
28	A	137	ALA	0	0.020	0.007	15.057	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	138	LEU	0	0.039	0.022	14.830	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	139	TYR	0	-0.027	0.003	16.011	0.004	0.004	0.000	0.000	0.000	0.000
31	A	140	ASN	0	-0.040	-0.039	11.527	0.119	0.119	0.000	0.000	0.000	0.000
32	A	141	LEU	0	0.033	0.018	11.335	-0.132	-0.132	0.000	0.000	0.000	0.000
33	A	142	GLY	0	0.057	0.023	12.452	0.070	0.070	0.000	0.000	0.000	0.000
34	A	143	ASN	0	-0.014	-0.015	11.813	0.230	0.230	0.000	0.000	0.000	0.000
35	A	144	VAL	0	-0.035	-0.002	6.631	0.081	0.081	0.000	0.000	0.000	0.000
36	A	145	TYR	0	0.041	0.024	8.437	0.330	0.330	0.000	0.000	0.000	0.000
37	A	146	HIS	0	0.066	0.047	10.755	0.334	0.334	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.036	-0.021	7.741	0.151	0.151	0.000	0.000	0.000	0.000
39	A	148	LYS	1	0.869	0.921	6.688	-0.688	-0.688	0.000	0.000	0.000	0.000
40	A	149	GLY	0	-0.025	-0.017	8.161	0.238	0.238	0.000	0.000	0.000	0.000
41	A	150	LYS	1	0.831	0.926	10.868	-0.272	-0.272	0.000	0.000	0.000	0.000
42	A	151	SER	0	-0.056	-0.024	7.505	0.410	0.410	0.000	0.000	0.000	0.000
43	A	165	GLU	-1	-0.828	-0.898	18.186	0.317	0.317	0.000	0.000	0.000	0.000
44	A	166	ASP	-1	-0.841	-0.917	15.348	0.357	0.357	0.000	0.000	0.000	0.000
45	A	167	VAL	0	0.034	0.015	12.852	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	168	ARG	1	0.826	0.868	14.899	-0.321	-0.321	0.000	0.000	0.000	0.000
47	A	169	ASN	0	-0.044	-0.017	15.762	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	170	ALA	0	-0.011	0.002	11.678	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	171	LEU	0	0.008	-0.014	13.684	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	172	GLN	0	-0.033	-0.017	15.787	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	173	ALA	0	0.038	0.033	15.047	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	174	ALA	0	-0.025	-0.010	14.165	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	175	VAL	0	0.005	0.005	16.011	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	176	ASP	-1	-0.850	-0.907	19.678	-0.134	-0.134	0.000	0.000	0.000	0.000
55	A	177	LEU	0	-0.024	-0.025	15.087	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	178	TYR	0	-0.035	-0.058	14.911	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	179	GLU	-1	-0.887	-0.946	20.087	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	180	GLU	-1	-0.884	-0.924	21.761	-0.364	-0.364	0.000	0.000	0.000	0.000
59	A	181	ASN	0	-0.037	-0.044	20.131	0.034	0.034	0.000	0.000	0.000	0.000
60	A	182	LEU	0	0.007	0.019	22.273	0.001	0.001	0.000	0.000	0.000	0.000
61	A	183	SER	0	-0.030	0.000	25.045	0.009	0.009	0.000	0.000	0.000	0.000
62	A	184	LEU	0	0.014	0.005	23.545	0.008	0.008	0.000	0.000	0.000	0.000
63	A	185	VAL	0	0.001	-0.008	23.608	0.004	0.004	0.000	0.000	0.000	0.000
64	A	186	THR	0	-0.064	-0.047	26.382	0.021	0.021	0.000	0.000	0.000	0.000
65	A	187	ALA	0	-0.049	-0.017	29.675	0.011	0.011	0.000	0.000	0.000	0.000
66	A	188	LEU	0	-0.086	-0.043	26.001	0.005	0.005	0.000	0.000	0.000	0.000
67	A	189	GLY	0	0.023	0.023	30.066	0.011	0.011	0.000	0.000	0.000	0.000
68	A	190	ASP	-1	-0.891	-0.946	26.235	-0.249	-0.249	0.000	0.000	0.000	0.000
69	A	191	ARG	1	0.849	0.876	28.139	0.109	0.109	0.000	0.000	0.000	0.000
70	A	192	ALA	0	0.039	0.008	26.405	0.008	0.008	0.000	0.000	0.000	0.000
71	A	193	ALA	0	-0.089	-0.056	23.641	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	194	GLN	0	0.045	0.026	23.813	0.006	0.006	0.000	0.000	0.000	0.000
73	A	195	GLY	0	0.019	0.017	25.536	0.010	0.010	0.000	0.000	0.000	0.000
74	A	196	ARG	1	0.863	0.938	20.094	0.329	0.329	0.000	0.000	0.000	0.000
75	A	197	ALA	0	0.035	0.025	21.094	0.007	0.007	0.000	0.000	0.000	0.000
76	A	198	PHE	0	0.049	0.023	22.167	0.019	0.019	0.000	0.000	0.000	0.000
77	A	199	GLY	0	0.008	-0.001	22.805	0.024	0.024	0.000	0.000	0.000	0.000
78	A	200	ASN	0	-0.041	-0.022	16.626	0.071	0.071	0.000	0.000	0.000	0.000
79	A	201	LEU	0	0.027	0.024	19.497	0.038	0.038	0.000	0.000	0.000	0.000
80	A	202	GLY	0	0.015	0.009	21.639	0.029	0.029	0.000	0.000	0.000	0.000
81	A	203	ASN	0	-0.032	-0.035	18.603	0.045	0.045	0.000	0.000	0.000	0.000
82	A	204	THR	0	-0.029	-0.017	16.605	0.034	0.034	0.000	0.000	0.000	0.000
83	A	205	HIS	0	0.077	0.025	18.752	0.058	0.058	0.000	0.000	0.000	0.000
84	A	206	TYR	0	-0.088	-0.075	21.002	0.003	0.003	0.000	0.000	0.000	0.000
85	A	207	LEU	0	-0.032	-0.016	15.627	0.026	0.026	0.000	0.000	0.000	0.000
86	A	208	LEU	0	-0.039	-0.012	19.355	0.037	0.037	0.000	0.000	0.000	0.000
87	A	209	GLY	0	0.007	0.021	21.327	0.005	0.005	0.000	0.000	0.000	0.000
88	A	210	ASN	0	-0.072	-0.025	24.164	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	211	PHE	0	0.054	-0.001	24.755	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	212	ARG	1	0.855	0.916	27.856	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	213	ASP	-1	-0.793	-0.896	26.484	0.011	0.011	0.000	0.000	0.000	0.000
92	A	214	ALA	0	-0.021	0.001	25.167	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	215	VAL	0	0.026	0.010	26.294	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	216	ILE	0	-0.017	-0.001	29.707	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	217	ALA	0	-0.001	0.004	25.612	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	218	HIS	0	0.020	-0.006	23.015	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	219	GLU	-1	-0.839	-0.913	27.754	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	220	GLN	0	-0.017	-0.001	29.392	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	221	ARG	1	0.897	0.949	24.731	0.084	0.084	0.000	0.000	0.000	0.000
100	A	222	LEU	0	-0.016	0.007	28.522	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	223	LEU	0	0.006	0.000	31.249	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	224	ILE	0	0.001	0.008	28.947	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	225	ALA	0	-0.041	-0.019	29.571	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	226	LYS	1	0.820	0.904	31.138	0.025	0.025	0.000	0.000	0.000	0.000
105	A	227	GLU	-1	-0.833	-0.874	33.985	-0.096	-0.096	0.000	0.000	0.000	0.000
106	A	228	PHE	0	-0.059	-0.028	30.166	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	229	GLY	0	-0.015	0.003	33.624	0.001	0.001	0.000	0.000	0.000	0.000
108	A	230	ASP	-1	-0.888	-0.951	28.129	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	231	LYS	1	0.933	0.941	31.541	0.015	0.015	0.000	0.000	0.000	0.000
110	A	232	ALA	0	0.033	0.020	27.654	0.011	0.011	0.000	0.000	0.000	0.000
111	A	233	ALA	0	-0.009	-0.007	26.917	0.012	0.012	0.000	0.000	0.000	0.000
112	A	234	GLU	-1	-0.804	-0.868	27.926	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	235	ARG	1	0.859	0.903	25.912	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	236	ARG	0	0.056	0.028	22.556	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	237	ALA	0	0.028	0.033	26.761	0.013	0.013	0.000	0.000	0.000	0.000
116	A	238	TYR	0	-0.015	-0.034	28.205	0.008	0.008	0.000	0.000	0.000	0.000
117	A	239	SER	0	-0.038	-0.016	27.443	0.009	0.009	0.000	0.000	0.000	0.000
118	A	240	ASN	0	-0.032	-0.021	23.276	0.029	0.029	0.000	0.000	0.000	0.000
119	A	241	LEU	0	-0.028	-0.014	26.663	0.011	0.011	0.000	0.000	0.000	0.000
120	A	242	GLY	0	0.009	0.004	29.725	0.004	0.004	0.000	0.000	0.000	0.000
121	A	243	ASN	0	0.060	0.040	24.676	0.000	0.000	0.000	0.000	0.000	0.000
122	A	244	ALA	0	0.001	0.009	27.440	0.011	0.011	0.000	0.000	0.000	0.000
123	A	245	TYR	0	-0.011	-0.019	28.589	0.003	0.003	0.000	0.000	0.000	0.000
124	A	246	ILE	0	-0.037	-0.001	30.437	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	247	PHE	0	-0.004	-0.008	25.765	0.006	0.006	0.000	0.000	0.000	0.000
126	A	248	LEU	0	-0.080	-0.031	30.218	0.001	0.001	0.000	0.000	0.000	0.000
127	A	249	GLY	0	-0.018	0.000	32.953	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	250	GLU	-1	-0.918	-0.941	35.203	0.056	0.056	0.000	0.000	0.000	0.000
129	A	251	PHE	0	0.006	-0.026	34.423	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	252	GLU	-1	-0.901	-0.947	37.414	0.065	0.065	0.000	0.000	0.000	0.000
131	A	253	THR	0	-0.008	-0.020	37.123	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	254	ALA	0	0.056	0.036	33.895	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	255	SER	0	0.001	-0.001	35.334	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	256	GLU	-1	-0.873	-0.925	37.668	0.032	0.032	0.000	0.000	0.000	0.000
135	A	257	TYR	0	-0.050	-0.033	33.384	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	258	TYR	0	0.021	-0.011	29.197	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	259	LYS	1	0.927	0.971	34.675	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	260	LYS	1	0.829	0.919	36.170	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	261	THR	0	0.016	-0.018	31.109	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	262	LEU	0	-0.007	0.010	33.940	0.000	0.000	0.000	0.000	0.000	0.000
141	A	263	LEU	0	-0.058	-0.029	36.119	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	264	LEU	0	-0.013	-0.011	33.789	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	265	ALA	0	0.054	0.044	33.276	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	266	ARG	1	0.865	0.928	34.433	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	267	GLN	0	0.014	0.014	37.681	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	268	LEU	0	-0.062	-0.027	30.587	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	269	LYS	1	0.800	0.892	34.337	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	270	ASP	-1	-0.852	-0.931	29.522	0.083	0.083	0.000	0.000	0.000	0.000
149	A	271	ARG	1	0.834	0.876	33.013	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	272	ALA	0	0.049	0.032	28.573	0.006	0.006	0.000	0.000	0.000	0.000
151	A	273	VAL	0	0.069	0.032	27.861	0.006	0.006	0.000	0.000	0.000	0.000
152	A	274	GLU	-1	-0.830	-0.893	30.180	0.075	0.075	0.000	0.000	0.000	0.000
153	A	275	ALA	0	0.015	0.009	31.934	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	276	GLN	0	0.068	0.030	25.107	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	277	SER	0	-0.029	-0.018	30.611	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	278	CYS	0	-0.117	-0.046	32.888	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	279	TYR	0	-0.003	-0.026	30.474	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	280	SER	0	0.013	0.004	29.817	0.002	0.002	0.000	0.000	0.000	0.000
159	A	281	LEU	0	-0.073	-0.028	32.372	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	282	GLY	0	0.023	0.012	35.948	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	283	ASN	0	-0.022	-0.014	31.582	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	284	THR	0	0.029	-0.008	34.581	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	285	TYR	0	0.016	-0.001	36.236	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	286	THR	0	-0.009	-0.018	37.330	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	287	LEU	0	-0.066	-0.023	33.746	0.002	0.002	0.000	0.000	0.000	0.000
166	A	288	LEU	0	-0.078	-0.032	38.444	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	289	GLN	0	-0.049	-0.016	41.475	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	290	ASP	-1	-0.776	-0.859	42.970	0.073	0.073	0.000	0.000	0.000	0.000
169	A	291	TYR	0	0.063	-0.001	41.410	0.005	0.005	0.000	0.000	0.000	0.000
170	A	292	GLU	-1	-0.864	-0.937	44.090	0.087	0.087	0.000	0.000	0.000	0.000
171	A	293	LYS	1	0.811	0.890	43.424	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	294	ALA	0	-0.045	-0.005	39.872	0.001	0.001	0.000	0.000	0.000	0.000
173	A	295	ILE	0	0.027	0.005	40.319	0.004	0.004	0.000	0.000	0.000	0.000
174	A	296	ASP	-1	-0.810	-0.877	42.050	0.080	0.080	0.000	0.000	0.000	0.000
175	A	297	TYR	0	-0.015	-0.018	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	298	HIS	0	0.041	0.020	33.881	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	299	LEU	0	-0.002	0.015	38.106	0.006	0.006	0.000	0.000	0.000	0.000
178	A	300	LYS	1	0.747	0.855	39.278	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	301	HIS	0	-0.004	0.001	31.440	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	302	LEU	0	-0.007	-0.007	35.756	0.006	0.006	0.000	0.000	0.000	0.000
181	A	303	ALA	0	-0.010	-0.003	37.385	0.003	0.003	0.000	0.000	0.000	0.000
182	A	304	ILE	0	-0.003	0.007	33.917	0.001	0.001	0.000	0.000	0.000	0.000
183	A	305	ALA	0	0.017	0.024	33.404	0.003	0.003	0.000	0.000	0.000	0.000
184	A	306	GLN	0	0.017	0.004	34.371	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	307	GLU	-1	-0.881	-0.901	36.930	0.093	0.093	0.000	0.000	0.000	0.000
186	A	308	LEU	0	-0.074	-0.043	30.524	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	309	LYS	1	0.824	0.894	32.639	-0.124	-0.124	0.000	0.000	0.000	0.000
188	A	310	ASP	-1	-0.777	-0.861	28.805	0.246	0.246	0.000	0.000	0.000	0.000
189	A	311	ARG	1	0.841	0.896	30.510	-0.204	-0.204	0.000	0.000	0.000	0.000
190	A	312	ILE	0	0.051	0.022	24.900	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	313	GLY	0	0.041	0.019	29.037	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	314	GLU	-1	-0.861	-0.939	30.316	0.161	0.161	0.000	0.000	0.000	0.000
193	A	315	GLY	0	0.031	0.013	32.488	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	316	ARG	1	0.773	0.859	24.719	-0.321	-0.321	0.000	0.000	0.000	0.000
195	A	317	ALA	0	0.006	0.003	32.036	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	318	CYS	0	-0.073	-0.025	35.181	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	319	TRP	0	0.070	0.042	33.474	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	320	SER	0	0.029	0.002	34.051	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	321	LEU	0	-0.023	-0.010	36.490	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	322	GLY	0	0.015	0.014	39.703	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	323	ASN	0	-0.063	-0.025	38.076	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	324	ALA	0	0.023	0.000	40.051	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	325	TYR	0	0.023	-0.005	41.818	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	326	THR	0	-0.005	-0.008	43.003	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	327	ALA	0	-0.066	-0.018	43.304	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	328	LEU	0	-0.056	-0.030	45.321	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	329	GLY	0	-0.003	0.012	48.092	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	330	ASN	0	-0.051	-0.018	48.378	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	331	HIS	0	0.016	-0.025	48.131	0.004	0.004	0.000	0.000	0.000	0.000
210	A	332	ASP	-1	-0.878	-0.923	48.448	0.100	0.100	0.000	0.000	0.000	0.000
211	A	333	GLN	0	-0.004	-0.015	46.499	0.005	0.005	0.000	0.000	0.000	0.000
212	A	334	ALA	0	-0.035	-0.012	44.117	0.006	0.006	0.000	0.000	0.000	0.000
213	A	335	MET	0	-0.021	-0.024	43.681	0.008	0.008	0.000	0.000	0.000	0.000
214	A	336	HIS	0	-0.010	0.018	44.441	0.008	0.008	0.000	0.000	0.000	0.000
215	A	337	PHE	0	0.010	-0.010	40.389	0.005	0.005	0.000	0.000	0.000	0.000
216	A	338	ALA	0	0.035	0.023	39.499	0.010	0.010	0.000	0.000	0.000	0.000
217	A	339	GLU	-1	-0.881	-0.939	39.386	0.173	0.173	0.000	0.000	0.000	0.000
218	A	340	LYS	1	0.761	0.862	39.567	-0.145	-0.145	0.000	0.000	0.000	0.000
219	A	341	HIS	0	-0.039	-0.035	32.628	0.006	0.006	0.000	0.000	0.000	0.000
220	A	342	LEU	0	0.016	0.010	35.300	0.017	0.017	0.000	0.000	0.000	0.000
221	A	343	GLU	-1	-0.855	-0.899	36.376	0.174	0.174	0.000	0.000	0.000	0.000
222	A	344	ILE	0	-0.022	-0.008	32.002	0.008	0.008	0.000	0.000	0.000	0.000
223	A	345	SER	0	0.006	-0.028	31.493	0.019	0.019	0.000	0.000	0.000	0.000
224	A	346	ARG	1	0.796	0.873	31.472	-0.206	-0.206	0.000	0.000	0.000	0.000
225	A	347	GLU	-1	-0.838	-0.890	32.357	0.232	0.232	0.000	0.000	0.000	0.000
226	A	348	VAL	0	-0.007	-0.012	27.500	0.012	0.012	0.000	0.000	0.000	0.000
227	A	349	GLY	0	-0.020	-0.006	27.087	0.032	0.032	0.000	0.000	0.000	0.000
228	A	350	ASP	-1	-0.949	-0.968	27.614	0.328	0.328	0.000	0.000	0.000	0.000
229	A	351	LEU	0	-0.068	-0.014	25.696	0.006	0.006	0.000	0.000	0.000	0.000
230	A	352	GLU	-1	-0.902	-0.956	23.400	0.501	0.501	0.000	0.000	0.000	0.000
231	A	353	VAL	0	-0.084	-0.042	20.643	0.072	0.072	0.000	0.000	0.000	0.000
232	A	354	LEU	0	0.014	0.011	21.055	-0.058	-0.058	0.000	0.000	0.000	0.000
233	A	355	PHE	0	-0.030	-0.017	20.444	0.045	0.045	0.000	0.000	0.000	0.000
234	A	356	GLN	0	-0.005	-0.027	18.199	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	357	GLY	0	0.035	0.036	15.328	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	358	PRO	0	-0.032	-0.007	15.147	0.035	0.035	0.000	0.000	0.000	0.000
237	A	586	PRO	0	0.013	0.003	13.718	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	587	ASP	-1	-0.826	-0.922	16.475	0.394	0.394	0.000	0.000	0.000	0.000
239	A	588	GLU	-1	-0.939	-0.957	14.674	0.976	0.976	0.000	0.000	0.000	0.000
240	A	589	ASP	-1	-0.837	-0.903	19.160	0.352	0.352	0.000	0.000	0.000	0.000
241	A	590	PHE	0	-0.001	-0.017	19.123	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	591	PHE	0	0.064	0.040	24.294	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	592	ASP	-1	-0.841	-0.912	27.290	0.280	0.280	0.000	0.000	0.000	0.000
244	A	593	ILE	0	0.002	0.016	26.256	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	594	LEU	0	-0.040	-0.030	26.134	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	595	VAL	0	-0.015	0.007	29.898	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	596	LYS	1	0.819	0.921	32.556	-0.237	-0.237	0.000	0.000	0.000	0.000
248	A	597	CYS	0	0.019	0.008	32.463	0.011	0.011	0.000	0.000	0.000	0.000
249	A	598	GLN	0	-0.036	-0.013	34.612	0.001	0.001	0.000	0.000	0.000	0.000
250	A	599	GLY	0	-0.027	-0.014	38.229	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	600	SER	0	0.014	-0.013	39.148	0.007	0.007	0.000	0.000	0.000	0.000
252	A	601	ARG	1	0.901	0.944	40.722	-0.162	-0.162	0.000	0.000	0.000	0.000
253	A	602	LEU	0	0.040	0.022	35.537	0.000	0.000	0.000	0.000	0.000	0.000
254	A	603	ASP	-1	-0.932	-0.950	35.619	0.239	0.239	0.000	0.000	0.000	0.000
255	A	604	ASP	-1	-0.831	-0.911	35.791	0.226	0.226	0.000	0.000	0.000	0.000
256	A	605	GLN	0	-0.052	-0.016	30.926	0.020	0.020	0.000	0.000	0.000	0.000
257	A	606	ARG	1	0.832	0.909	29.651	-0.286	-0.286	0.000	0.000	0.000	0.000
258	A	607	CYS	0	0.006	-0.023	23.275	0.007	0.007	0.000	0.000	0.000	0.000
259	A	608	ALA	0	0.017	0.043	23.200	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	609	PRO	0	0.008	-0.003	19.889	0.042	0.042	0.000	0.000	0.000	0.000
261	A	610	PRO	0	0.070	0.002	15.533	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	611	SER	0	-0.073	-0.036	17.040	0.011	0.011	0.000	0.000	0.000	0.000
263	A	612	ALA	0	-0.014	-0.014	17.939	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	613	ALA	0	0.002	0.029	18.760	-0.062	-0.062	0.000	0.000	0.000	0.000
265	A	614	THR	0	-0.054	-0.023	18.244	0.020	0.020	0.000	0.000	0.000	0.000
266	A	615	LYS	1	0.892	0.967	20.544	-0.361	-0.361	0.000	0.000	0.000	0.000
267	A	616	GLY	0	0.012	-0.003	22.879	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	617	PRO	0	-0.043	-0.036	25.056	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	618	THR	0	-0.067	-0.067	26.311	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	619	VAL	0	0.010	0.013	25.548	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	620	PRO	0	-0.013	0.013	25.824	0.000	0.000	0.000	0.000	0.000	0.000
272	A	621	ASP	-1	-0.855	-0.924	22.165	0.204	0.204	0.000	0.000	0.000	0.000
273	A	622	GLU	-1	-0.854	-0.896	22.741	0.286	0.286	0.000	0.000	0.000	0.000
274	A	623	ASP	-1	-0.743	-0.845	25.182	0.212	0.212	0.000	0.000	0.000	0.000
275	A	624	PHE	0	-0.001	-0.010	27.282	0.015	0.015	0.000	0.000	0.000	0.000
276	A	625	PHE	0	0.035	0.015	26.129	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	626	SER	0	0.063	0.040	27.374	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	627	LEU	0	0.018	0.025	28.834	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	628	ILE	0	0.050	0.024	32.030	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	629	LEU	0	0.006	0.012	31.961	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	630	ARG	1	0.922	0.948	33.000	-0.189	-0.189	0.000	0.000	0.000	0.000
282	A	631	SER	0	-0.028	-0.017	34.994	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	632	GLN	0	-0.025	-0.015	37.330	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	633	ALA	0	-0.008	0.003	37.449	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	634	LYS	1	0.818	0.891	38.773	-0.125	-0.125	0.000	0.000	0.000	0.000
286	A	635	ARG	1	0.935	0.964	39.528	-0.128	-0.128	0.000	0.000	0.000	0.000
287	A	636	MET	0	-0.008	0.012	41.705	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	637	ASP	-1	-0.879	-0.941	41.654	0.140	0.140	0.000	0.000	0.000	0.000
289	A	638	GLU	-1	-0.895	-0.932	43.568	0.106	0.106	0.000	0.000	0.000	0.000
290	A	639	GLN	0	-0.046	-0.030	46.663	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	640	ARG	1	0.812	0.904	44.492	-0.131	-0.131	0.000	0.000	0.000	0.000
292	A	641	VAL	0	-0.012	0.015	50.028	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:110:ASN)