FMO DATABASE

FMODB ID: 3J91L

Calculation Name: 3FHO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FHO

Chain ID: A

ChEMBL ID:

UniProt ID: Q09747

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4865162.429992
FMO2-HF: Nuclear repulsion	4730326.792947
FMO2-HF: Total energy	-134835.637045
FMO2-MP2: Total energy	-135222.851087

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:12:ALA)

Summations of interaction energy for fragment #1(A:12:ALA)

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.
-16.491	-18.303	19.755	-9.431	-8.511	-0.08

Interaction energy analysis for fragmet #1(A:12:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.011

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	14	ALA	0	-0.004	0.001	3.855	-0.088	1.887	-0.024	-1.085	-0.867	0.003
4	A	15	ALA	0	0.011	0.011	7.035	-0.022	-0.022	0.000	0.000	0.000	0.000
5	A	16	ALA	0	-0.004	0.004	10.607	0.126	0.126	0.000	0.000	0.000	0.000
6	A	139	LYS	1	0.886	0.904	20.278	0.309	0.309	0.000	0.000	0.000	0.000
7	A	140	ILE	0	-0.031	-0.025	19.617	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	141	GLN	0	-0.012	-0.003	14.548	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	142	GLU	-1	-0.762	-0.859	15.678	-0.371	-0.371	0.000	0.000	0.000	0.000
10	A	143	LYS	1	0.851	0.923	10.732	0.824	0.824	0.000	0.000	0.000	0.000
11	A	144	ALA	0	0.030	0.026	11.214	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	145	LEU	0	0.097	0.037	12.018	0.006	0.006	0.000	0.000	0.000	0.000
13	A	146	PRO	0	0.066	0.049	12.826	0.029	0.029	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.025	-0.010	7.137	0.050	0.050	0.000	0.000	0.000	0.000
15	A	148	LEU	0	-0.046	-0.013	9.585	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	149	LEU	0	0.034	0.016	12.047	0.081	0.081	0.000	0.000	0.000	0.000
17	A	150	SER	0	-0.038	-0.015	11.301	0.084	0.084	0.000	0.000	0.000	0.000
18	A	151	ASN	0	0.007	0.026	13.196	0.002	0.002	0.000	0.000	0.000	0.000
19	A	152	PRO	0	0.036	-0.001	12.189	0.014	0.014	0.000	0.000	0.000	0.000
20	A	153	PRO	0	0.015	0.015	11.311	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	154	ARG	1	0.916	0.957	6.740	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	155	ASN	0	-0.001	0.008	7.123	-0.204	-0.204	0.000	0.000	0.000	0.000
23	A	156	MET	0	-0.009	-0.013	6.383	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	157	ILE	0	0.009	0.016	5.253	0.444	0.444	0.000	0.000	0.000	0.000
25	A	158	GLY	0	0.016	0.012	7.197	-0.579	-0.579	0.000	0.000	0.000	0.000
26	A	159	GLN	0	-0.021	-0.004	9.930	0.116	0.116	0.000	0.000	0.000	0.000
27	A	160	SER	0	-0.035	-0.034	12.650	0.017	0.017	0.000	0.000	0.000	0.000
28	A	161	GLN	0	0.034	0.029	16.053	0.034	0.034	0.000	0.000	0.000	0.000
29	A	162	SER	0	0.026	0.030	19.681	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	163	GLY	0	0.133	0.027	21.412	0.025	0.025	0.000	0.000	0.000	0.000
31	A	164	THR	0	-0.084	0.006	21.401	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	165	GLY	0	-0.012	-0.014	21.600	0.015	0.015	0.000	0.000	0.000	0.000
33	A	166	LYS	1	0.854	0.919	17.014	0.413	0.413	0.000	0.000	0.000	0.000
34	A	167	THR	0	0.070	0.019	18.373	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	168	ALA	0	0.002	0.011	20.863	0.011	0.011	0.000	0.000	0.000	0.000
36	A	169	ALA	0	0.000	0.000	16.344	0.015	0.015	0.000	0.000	0.000	0.000
37	A	170	PHE	0	-0.029	-0.011	15.272	0.003	0.003	0.000	0.000	0.000	0.000
38	A	171	ALA	0	0.048	0.022	18.574	0.017	0.017	0.000	0.000	0.000	0.000
39	A	172	LEU	0	0.070	0.029	19.431	0.018	0.018	0.000	0.000	0.000	0.000
40	A	173	THR	0	-0.058	-0.010	15.381	0.016	0.016	0.000	0.000	0.000	0.000
41	A	174	MET	0	0.005	-0.005	18.035	0.031	0.031	0.000	0.000	0.000	0.000
42	A	175	LEU	0	0.008	-0.003	20.467	0.027	0.027	0.000	0.000	0.000	0.000
43	A	176	SER	0	-0.080	-0.034	19.031	0.010	0.010	0.000	0.000	0.000	0.000
44	A	177	ARG	1	0.790	0.872	14.431	0.245	0.245	0.000	0.000	0.000	0.000
45	A	178	VAL	0	-0.071	-0.018	20.462	0.025	0.025	0.000	0.000	0.000	0.000
46	A	179	ASP	-1	-0.800	-0.896	23.774	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	180	ALA	0	0.015	-0.005	26.956	0.004	0.004	0.000	0.000	0.000	0.000
48	A	181	SER	0	-0.022	-0.019	30.247	0.005	0.005	0.000	0.000	0.000	0.000
49	A	182	VAL	0	-0.017	-0.003	28.547	0.006	0.006	0.000	0.000	0.000	0.000
50	A	183	PRO	0	0.012	0.011	30.659	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	184	LYS	1	0.864	0.920	28.774	0.036	0.036	0.000	0.000	0.000	0.000
52	A	185	PRO	0	0.018	0.015	26.548	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	186	GLN	0	0.004	-0.010	23.670	0.007	0.007	0.000	0.000	0.000	0.000
54	A	187	ALA	0	-0.009	0.015	20.928	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	188	ILE	0	0.012	0.013	20.337	0.012	0.012	0.000	0.000	0.000	0.000
56	A	189	CYS	0	-0.034	-0.018	19.303	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	190	LEU	0	-0.039	-0.031	19.159	0.027	0.027	0.000	0.000	0.000	0.000
58	A	191	ALA	0	0.044	0.017	20.021	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	192	PRO	0	0.038	-0.003	21.304	0.028	0.028	0.000	0.000	0.000	0.000
60	A	193	SER	0	-0.013	-0.040	23.739	0.016	0.016	0.000	0.000	0.000	0.000
61	A	194	ARG	1	0.989	0.980	26.980	0.101	0.101	0.000	0.000	0.000	0.000
62	A	195	GLU	-1	-0.843	-0.885	29.665	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	196	LEU	0	0.041	0.034	24.197	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	197	ALA	0	-0.021	-0.016	25.428	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	198	ARG	1	0.867	0.916	26.467	0.121	0.121	0.000	0.000	0.000	0.000
66	A	199	GLN	0	0.030	0.019	26.762	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	200	ILE	0	-0.010	-0.013	21.360	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	201	MET	0	-0.055	0.005	25.360	0.001	0.001	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.819	-0.897	28.078	-0.141	-0.141	0.000	0.000	0.000	0.000
70	A	203	VAL	0	-0.032	-0.009	24.626	0.001	0.001	0.000	0.000	0.000	0.000
71	A	204	VAL	0	0.012	-0.002	23.823	0.001	0.001	0.000	0.000	0.000	0.000
72	A	205	THR	0	-0.003	-0.017	26.516	0.009	0.009	0.000	0.000	0.000	0.000
73	A	206	GLU	-1	-0.835	-0.900	30.143	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	207	MET	0	-0.066	-0.041	24.286	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	208	GLY	0	-0.071	-0.041	28.426	0.002	0.002	0.000	0.000	0.000	0.000
76	A	209	LYS	1	0.822	0.907	28.963	0.123	0.123	0.000	0.000	0.000	0.000
77	A	210	TYR	0	-0.030	-0.025	32.240	0.009	0.009	0.000	0.000	0.000	0.000
78	A	211	THR	0	-0.019	-0.001	28.683	0.007	0.007	0.000	0.000	0.000	0.000
79	A	212	GLU	-1	-0.899	-0.940	31.764	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	213	VAL	0	-0.082	-0.040	26.955	0.003	0.003	0.000	0.000	0.000	0.000
81	A	214	LYS	1	0.875	0.933	30.334	0.067	0.067	0.000	0.000	0.000	0.000
82	A	215	THR	0	-0.025	-0.033	28.206	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	216	ALA	0	0.027	0.024	29.455	0.004	0.004	0.000	0.000	0.000	0.000
84	A	217	PHE	0	-0.026	-0.018	29.070	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	228	LYS	1	0.940	0.950	34.678	0.026	0.026	0.000	0.000	0.000	0.000
86	A	229	ILE	0	-0.053	-0.026	30.461	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	230	ASP	-1	-0.809	-0.888	32.319	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	231	ALA	0	-0.044	-0.017	30.665	0.000	0.000	0.000	0.000	0.000	0.000
89	A	232	GLN	0	0.046	0.032	27.153	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	233	ILE	0	0.033	0.026	23.331	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	234	VAL	0	-0.014	-0.011	24.718	0.010	0.010	0.000	0.000	0.000	0.000
92	A	235	ILE	0	0.040	0.026	24.061	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	236	GLY	0	0.019	-0.008	24.523	0.017	0.017	0.000	0.000	0.000	0.000
94	A	237	THR	0	0.013	0.022	24.562	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	238	PRO	0	0.077	0.018	22.084	0.015	0.015	0.000	0.000	0.000	0.000
96	A	239	GLY	0	0.000	0.001	24.569	0.014	0.014	0.000	0.000	0.000	0.000
97	A	240	THR	0	-0.011	-0.010	28.188	0.009	0.009	0.000	0.000	0.000	0.000
98	A	241	VAL	0	0.042	0.029	24.162	0.011	0.011	0.000	0.000	0.000	0.000
99	A	242	MET	0	0.031	0.035	25.221	0.015	0.015	0.000	0.000	0.000	0.000
100	A	243	ASP	-1	-0.800	-0.878	27.611	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	244	LEU	0	0.016	0.008	29.680	0.008	0.008	0.000	0.000	0.000	0.000
102	A	245	MET	0	0.020	0.015	23.963	0.003	0.003	0.000	0.000	0.000	0.000
103	A	246	LYS	1	0.854	0.919	29.630	0.055	0.055	0.000	0.000	0.000	0.000
104	A	247	ARG	1	0.770	0.882	31.847	0.056	0.056	0.000	0.000	0.000	0.000
105	A	248	ARG	1	0.927	0.952	32.500	0.010	0.010	0.000	0.000	0.000	0.000
106	A	249	GLN	0	-0.013	-0.013	33.198	0.001	0.001	0.000	0.000	0.000	0.000
107	A	250	LEU	0	0.024	0.016	27.174	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	251	ASP	-1	-0.840	-0.892	28.997	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	252	ALA	0	0.095	0.027	23.957	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	253	ARG	1	0.857	0.919	23.998	0.002	0.002	0.000	0.000	0.000	0.000
111	A	254	ASP	-1	-0.876	-0.938	24.339	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	255	ILE	0	-0.093	-0.028	20.310	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	256	LYS	1	0.838	0.891	19.038	0.092	0.092	0.000	0.000	0.000	0.000
114	A	257	VAL	0	-0.036	-0.008	15.015	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	258	PHE	0	-0.017	-0.018	15.481	0.025	0.025	0.000	0.000	0.000	0.000
116	A	259	VAL	0	0.006	0.011	14.793	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	260	LEU	0	-0.014	0.001	14.906	0.064	0.064	0.000	0.000	0.000	0.000
118	A	261	ASP	-1	-0.819	-0.942	15.338	-0.504	-0.504	0.000	0.000	0.000	0.000
119	A	262	GLU	-1	-0.902	-0.959	17.477	-0.274	-0.274	0.000	0.000	0.000	0.000
120	A	263	ALA	0	0.024	-0.007	14.606	0.047	0.047	0.000	0.000	0.000	0.000
121	A	264	ASP	-1	-0.765	-0.876	16.605	-0.375	-0.375	0.000	0.000	0.000	0.000
122	A	265	ASN	0	0.040	0.018	18.011	0.042	0.042	0.000	0.000	0.000	0.000
123	A	266	MET	0	-0.072	-0.018	19.121	0.042	0.042	0.000	0.000	0.000	0.000
124	A	267	LEU	0	-0.087	-0.047	16.376	0.037	0.037	0.000	0.000	0.000	0.000
125	A	268	ASP	-1	-0.809	-0.893	20.789	-0.162	-0.162	0.000	0.000	0.000	0.000
126	A	269	GLN	0	-0.058	-0.013	24.192	0.020	0.020	0.000	0.000	0.000	0.000
127	A	270	GLN	0	-0.024	-0.021	22.914	0.029	0.029	0.000	0.000	0.000	0.000
128	A	271	GLY	0	0.034	0.007	23.090	0.002	0.002	0.000	0.000	0.000	0.000
129	A	272	LEU	0	-0.041	-0.016	23.530	0.005	0.005	0.000	0.000	0.000	0.000
130	A	273	GLY	0	0.106	0.060	19.735	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	274	ASP	-1	-0.883	-0.923	19.830	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	275	GLN	0	-0.015	-0.025	22.273	0.016	0.016	0.000	0.000	0.000	0.000
133	A	276	SER	0	-0.023	-0.011	18.338	0.012	0.012	0.000	0.000	0.000	0.000
134	A	277	MET	0	-0.040	-0.017	14.214	0.020	0.020	0.000	0.000	0.000	0.000
135	A	278	ARG	1	0.931	0.965	18.815	0.045	0.045	0.000	0.000	0.000	0.000
136	A	279	ILE	0	-0.002	-0.015	20.947	0.013	0.013	0.000	0.000	0.000	0.000
137	A	280	LYS	1	0.867	0.951	13.055	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	281	HIS	0	-0.051	-0.029	17.013	0.019	0.019	0.000	0.000	0.000	0.000
139	A	282	LEU	0	-0.053	-0.023	20.081	0.015	0.015	0.000	0.000	0.000	0.000
140	A	283	LEU	0	-0.047	-0.006	18.373	0.003	0.003	0.000	0.000	0.000	0.000
141	A	284	PRO	0	0.029	0.028	20.302	0.024	0.024	0.000	0.000	0.000	0.000
142	A	285	ARG	1	0.954	0.973	17.603	-0.222	-0.222	0.000	0.000	0.000	0.000
143	A	286	ASN	0	-0.047	-0.027	15.680	0.018	0.018	0.000	0.000	0.000	0.000
144	A	287	THR	0	0.005	0.009	15.554	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	288	GLN	0	-0.016	0.005	10.911	0.054	0.054	0.000	0.000	0.000	0.000
146	A	289	ILE	0	-0.023	-0.012	10.909	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	290	VAL	0	-0.005	-0.021	10.258	-0.154	-0.154	0.000	0.000	0.000	0.000
148	A	291	LEU	0	0.000	0.013	10.138	0.119	0.119	0.000	0.000	0.000	0.000
149	A	292	PHE	0	0.008	-0.014	11.079	-0.207	-0.207	0.000	0.000	0.000	0.000
150	A	293	SER	0	0.000	0.001	13.321	0.128	0.128	0.000	0.000	0.000	0.000
151	A	294	ALA	0	0.027	0.034	14.358	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	295	THR	0	-0.067	-0.061	15.839	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	296	PHE	0	0.014	-0.012	10.283	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	297	SER	0	-0.011	0.004	12.344	0.099	0.099	0.000	0.000	0.000	0.000
155	A	298	GLU	-1	-0.781	-0.884	13.840	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	299	ARG	1	0.914	0.937	14.341	0.068	0.068	0.000	0.000	0.000	0.000
157	A	300	VAL	0	0.038	0.026	12.943	0.015	0.015	0.000	0.000	0.000	0.000
158	A	301	GLU	-1	-0.864	-0.898	8.435	-0.848	-0.848	0.000	0.000	0.000	0.000
159	A	302	LYS	1	0.844	0.923	9.805	-0.232	-0.232	0.000	0.000	0.000	0.000
160	A	303	TYR	0	-0.078	-0.074	12.051	0.073	0.073	0.000	0.000	0.000	0.000
161	A	304	ALA	0	0.046	0.001	9.239	0.076	0.076	0.000	0.000	0.000	0.000
162	A	305	GLU	-1	-0.799	-0.870	7.141	0.286	0.286	0.000	0.000	0.000	0.000
163	A	306	ARG	1	0.926	0.965	8.712	0.177	0.177	0.000	0.000	0.000	0.000
164	A	307	PHE	0	-0.045	-0.034	11.420	0.054	0.054	0.000	0.000	0.000	0.000
165	A	308	ALA	0	0.018	-0.002	7.950	0.041	0.041	0.000	0.000	0.000	0.000
166	A	309	PRO	0	0.023	0.018	6.687	-0.160	-0.160	0.000	0.000	0.000	0.000
167	A	310	ASN	0	-0.025	-0.018	4.533	0.026	0.117	-0.001	-0.008	-0.082	0.000
168	A	311	ALA	0	0.018	0.035	3.736	-0.532	-0.102	0.001	-0.170	-0.261	0.000
169	A	312	ASN	0	-0.002	0.005	1.911	-5.886	-8.049	8.501	-3.344	-2.993	-0.035
170	A	313	GLU	-1	-0.797	-0.930	1.878	-12.439	-14.578	11.279	-4.812	-4.328	-0.048
171	A	314	ILE	0	-0.049	-0.019	4.994	0.483	0.477	-0.001	-0.012	0.020	0.000
172	A	315	ARG	1	0.866	0.914	5.945	2.035	2.035	0.000	0.000	0.000	0.000
173	A	316	LEU	0	0.010	0.001	9.538	0.092	0.092	0.000	0.000	0.000	0.000
174	A	317	LYS	1	0.886	0.932	11.363	0.263	0.263	0.000	0.000	0.000	0.000
175	A	318	THR	0	0.007	0.004	9.937	0.047	0.047	0.000	0.000	0.000	0.000
176	A	319	GLU	-1	-0.920	-0.980	12.716	-0.250	-0.250	0.000	0.000	0.000	0.000
177	A	320	GLU	-1	-0.691	-0.827	14.941	-0.236	-0.236	0.000	0.000	0.000	0.000
178	A	321	LEU	0	-0.074	-0.007	18.279	0.016	0.016	0.000	0.000	0.000	0.000
179	A	322	SER	0	-0.010	-0.031	20.392	0.005	0.005	0.000	0.000	0.000	0.000
180	A	323	VAL	0	-0.034	-0.017	23.018	0.003	0.003	0.000	0.000	0.000	0.000
181	A	324	GLU	-1	-0.805	-0.882	23.630	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	325	GLY	0	0.045	0.018	25.636	0.011	0.011	0.000	0.000	0.000	0.000
183	A	326	ILE	0	-0.052	-0.008	29.428	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	327	LYS	1	0.911	0.952	31.858	0.059	0.059	0.000	0.000	0.000	0.000
185	A	328	GLN	0	-0.006	-0.019	33.788	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	329	LEU	0	-0.016	-0.002	37.054	0.004	0.004	0.000	0.000	0.000	0.000
187	A	330	TYR	0	-0.029	-0.018	39.536	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	331	MET	0	0.021	0.023	41.930	0.002	0.002	0.000	0.000	0.000	0.000
189	A	332	ASP	-1	-0.842	-0.942	44.707	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	333	CYS	0	-0.071	-0.014	46.902	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	334	GLN	0	-0.017	-0.023	48.860	0.002	0.002	0.000	0.000	0.000	0.000
192	A	335	SER	0	-0.016	-0.016	50.008	0.001	0.001	0.000	0.000	0.000	0.000
193	A	336	GLU	-1	-0.906	-0.971	45.281	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	337	GLU	-1	-0.810	-0.903	47.760	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	338	HIS	0	0.065	0.023	49.449	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	339	LYS	1	0.868	0.943	41.841	0.034	0.034	0.000	0.000	0.000	0.000
197	A	340	TYR	0	-0.025	-0.038	44.746	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	341	ASN	0	-0.024	-0.009	47.725	0.000	0.000	0.000	0.000	0.000	0.000
199	A	342	VAL	0	0.036	0.016	46.559	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	343	LEU	0	-0.022	-0.006	42.225	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	344	VAL	0	0.020	0.010	46.316	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	345	GLU	-1	-0.963	-0.987	49.161	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	346	LEU	0	-0.069	-0.031	42.813	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	347	TYR	0	-0.052	-0.031	38.352	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	348	GLY	0	-0.008	0.007	45.000	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	349	LEU	0	0.047	0.019	48.476	0.002	0.002	0.000	0.000	0.000	0.000
207	A	350	LEU	0	-0.018	0.008	44.585	0.000	0.000	0.000	0.000	0.000	0.000
208	A	351	THR	0	-0.016	-0.019	42.669	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	352	ILE	0	-0.007	-0.018	39.098	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	353	GLY	0	-0.057	-0.022	36.200	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	354	GLN	0	-0.094	-0.057	32.779	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	355	SER	0	-0.059	-0.052	34.374	0.004	0.004	0.000	0.000	0.000	0.000
213	A	356	ILE	0	0.033	0.014	29.315	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	357	ILE	0	0.029	0.031	33.500	0.004	0.004	0.000	0.000	0.000	0.000
215	A	358	PHE	0	0.001	0.012	28.594	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	359	CYS	0	0.011	0.007	34.351	0.004	0.004	0.000	0.000	0.000	0.000
217	A	360	LYS	1	0.869	0.941	34.055	0.041	0.041	0.000	0.000	0.000	0.000
218	A	361	LYS	1	0.950	0.977	36.516	0.029	0.029	0.000	0.000	0.000	0.000
219	A	362	LYS	1	0.912	0.930	33.171	0.061	0.061	0.000	0.000	0.000	0.000
220	A	363	ASP	-1	-0.829	-0.908	38.890	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	364	THR	0	0.011	0.002	40.726	0.000	0.000	0.000	0.000	0.000	0.000
222	A	365	ALA	0	0.009	-0.002	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	366	GLU	-1	-0.911	-0.977	39.843	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	367	GLU	-1	-0.853	-0.898	41.977	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	368	ILE	0	0.030	0.002	40.053	0.000	0.000	0.000	0.000	0.000	0.000
226	A	369	ALA	0	0.002	0.008	41.269	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	370	ARG	1	0.864	0.942	42.820	0.045	0.045	0.000	0.000	0.000	0.000
228	A	371	ARG	1	0.781	0.886	45.865	0.039	0.039	0.000	0.000	0.000	0.000
229	A	372	MET	0	0.049	0.023	41.787	0.000	0.000	0.000	0.000	0.000	0.000
230	A	373	THR	0	-0.084	-0.059	44.055	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	374	ALA	0	-0.045	-0.018	45.755	0.000	0.000	0.000	0.000	0.000	0.000
232	A	375	ASP	-1	-0.910	-0.941	47.247	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	376	GLY	0	-0.043	-0.014	48.458	0.000	0.000	0.000	0.000	0.000	0.000
234	A	377	HIS	0	-0.017	-0.008	42.958	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	378	THR	0	-0.027	-0.022	40.749	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	379	VAL	0	-0.005	-0.003	39.531	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	380	ALA	0	0.027	0.021	34.949	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	381	CYS	0	-0.006	-0.008	35.943	0.001	0.001	0.000	0.000	0.000	0.000
239	A	382	LEU	0	-0.001	0.026	30.116	0.001	0.001	0.000	0.000	0.000	0.000
240	A	383	THR	0	0.051	0.009	34.127	0.003	0.003	0.000	0.000	0.000	0.000
241	A	384	GLY	0	-0.071	-0.065	33.440	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	385	ASN	0	0.033	0.031	33.870	0.003	0.003	0.000	0.000	0.000	0.000
243	A	386	LEU	0	-0.008	-0.013	31.155	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	387	GLU	-1	-0.841	-0.915	30.147	-0.131	-0.131	0.000	0.000	0.000	0.000
245	A	388	GLY	0	0.027	0.012	28.524	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	389	ALA	0	0.052	0.021	29.125	0.007	0.007	0.000	0.000	0.000	0.000
247	A	390	GLN	0	-0.039	-0.011	31.769	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	391	ARG	1	0.831	0.906	28.666	0.115	0.115	0.000	0.000	0.000	0.000
249	A	392	ASP	-1	-0.945	-0.968	27.139	-0.194	-0.194	0.000	0.000	0.000	0.000
250	A	393	ALA	0	0.006	0.001	29.519	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	394	ILE	0	-0.027	-0.015	32.067	0.010	0.010	0.000	0.000	0.000	0.000
252	A	395	MET	0	-0.017	-0.006	25.568	0.006	0.006	0.000	0.000	0.000	0.000
253	A	396	ASP	-1	-0.851	-0.927	29.891	-0.175	-0.175	0.000	0.000	0.000	0.000
254	A	397	SER	0	-0.004	0.001	31.282	0.000	0.000	0.000	0.000	0.000	0.000
255	A	398	PHE	0	-0.011	0.001	30.515	0.008	0.008	0.000	0.000	0.000	0.000
256	A	399	ARG	1	0.920	0.976	23.376	0.220	0.220	0.000	0.000	0.000	0.000
257	A	400	VAL	0	0.007	0.018	30.791	0.002	0.002	0.000	0.000	0.000	0.000
258	A	401	GLY	0	0.025	0.011	33.480	0.003	0.003	0.000	0.000	0.000	0.000
259	A	402	THR	0	-0.072	-0.044	35.966	0.005	0.005	0.000	0.000	0.000	0.000
260	A	403	SER	0	0.014	-0.003	35.850	0.008	0.008	0.000	0.000	0.000	0.000
261	A	404	LYS	1	0.854	0.932	36.634	0.091	0.091	0.000	0.000	0.000	0.000
262	A	405	VAL	0	0.045	0.029	35.831	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	406	LEU	0	-0.018	-0.008	30.132	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	407	VAL	0	0.024	0.020	33.848	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	408	THR	0	0.060	0.016	30.392	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	409	THR	0	-0.007	0.006	33.287	0.004	0.004	0.000	0.000	0.000	0.000
267	A	410	ASN	0	-0.052	-0.016	27.587	0.012	0.012	0.000	0.000	0.000	0.000
268	A	411	VAL	0	-0.004	-0.027	27.743	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	412	ILE	0	-0.007	0.022	23.672	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	413	ALA	0	0.041	0.015	20.648	0.002	0.002	0.000	0.000	0.000	0.000
271	A	414	ARG	1	0.895	0.932	16.945	0.293	0.293	0.000	0.000	0.000	0.000
272	A	415	GLY	0	-0.023	-0.004	19.942	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	416	ILE	0	-0.053	-0.036	21.236	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	417	ASP	-1	-0.851	-0.932	24.336	-0.125	-0.125	0.000	0.000	0.000	0.000
275	A	418	VAL	0	-0.022	0.005	24.437	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	419	SER	0	-0.014	-0.023	24.630	0.019	0.019	0.000	0.000	0.000	0.000
277	A	420	GLN	0	0.009	0.015	26.337	0.013	0.013	0.000	0.000	0.000	0.000
278	A	421	VAL	0	0.056	0.050	29.663	0.013	0.013	0.000	0.000	0.000	0.000
279	A	422	ASN	0	-0.001	-0.006	30.817	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	423	LEU	0	0.033	0.014	33.282	0.005	0.005	0.000	0.000	0.000	0.000
281	A	424	VAL	0	0.014	0.028	30.460	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	425	VAL	0	0.036	0.017	33.918	0.006	0.006	0.000	0.000	0.000	0.000
283	A	426	ASN	0	0.010	-0.007	32.459	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	427	TYR	-1	-0.700	-0.855	36.117	-0.041	-0.041	0.000	0.000	0.000	0.000
285	A	428	ASP	-1	-0.832	-0.916	38.246	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	429	MET	0	0.028	0.042	33.911	0.003	0.003	0.000	0.000	0.000	0.000
287	A	430	PRO	0	-0.102	-0.035	30.409	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	431	LEU	0	0.028	0.004	32.397	0.004	0.004	0.000	0.000	0.000	0.000
289	A	432	ASH	0	-0.053	-0.023	31.142	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	433	GLN	0	-0.008	-0.007	29.309	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	434	ALA	0	-0.018	-0.002	24.930	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	435	GLY	0	0.025	0.021	25.083	0.010	0.010	0.000	0.000	0.000	0.000
293	A	436	ARG	1	0.859	0.899	24.765	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	437	PRO	0	0.112	0.034	28.856	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	438	ASP	-1	-0.798	-0.886	27.374	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	439	PRO	0	0.048	0.023	28.960	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	440	GLN	0	0.005	0.026	22.730	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	441	THR	0	-0.004	-0.027	25.437	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	442	TYR	0	-0.021	-0.016	26.780	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	443	LEU	0	-0.002	0.017	23.073	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	444	HIS	0	-0.032	-0.028	19.446	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	445	ARG	1	0.842	0.934	24.135	0.053	0.053	0.000	0.000	0.000	0.000
303	A	446	ILE	0	-0.013	-0.007	26.882	0.000	0.000	0.000	0.000	0.000	0.000
304	A	447	GLY	0	-0.029	-0.005	24.239	0.001	0.001	0.000	0.000	0.000	0.000
305	A	448	ARG	1	0.847	0.922	23.101	0.087	0.087	0.000	0.000	0.000	0.000
306	A	449	THR	0	0.001	-0.015	19.211	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	450	GLY	0	0.052	0.031	21.518	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	451	ARG	1	0.852	0.919	22.491	0.172	0.172	0.000	0.000	0.000	0.000
309	A	452	PHE	0	0.062	0.034	20.906	0.016	0.016	0.000	0.000	0.000	0.000
310	A	453	GLY	0	0.052	0.048	24.543	0.002	0.002	0.000	0.000	0.000	0.000
311	A	454	ARG	1	0.808	0.895	26.962	0.125	0.125	0.000	0.000	0.000	0.000
312	A	455	VAL	0	0.029	0.006	29.928	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	456	GLY	0	-0.001	0.015	32.309	0.005	0.005	0.000	0.000	0.000	0.000
314	A	457	VAL	0	-0.035	-0.021	34.413	0.006	0.006	0.000	0.000	0.000	0.000
315	A	458	SER	0	0.016	0.000	32.700	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	459	ILE	0	0.017	0.023	35.149	0.005	0.005	0.000	0.000	0.000	0.000
317	A	460	ASN	0	0.033	-0.005	35.708	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	461	PHE	0	-0.020	0.011	39.138	0.001	0.001	0.000	0.000	0.000	0.000
319	A	462	VAL	0	-0.003	0.012	41.273	0.000	0.000	0.000	0.000	0.000	0.000
320	A	463	HIS	0	0.043	0.020	43.784	0.000	0.000	0.000	0.000	0.000	0.000
321	A	464	ASP	-1	-0.772	-0.869	46.026	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	465	LYS	1	0.886	0.919	47.435	0.011	0.011	0.000	0.000	0.000	0.000
323	A	466	LYS	1	0.729	0.863	39.814	0.022	0.022	0.000	0.000	0.000	0.000
324	A	467	SER	0	0.001	-0.005	41.435	0.000	0.000	0.000	0.000	0.000	0.000
325	A	468	TRP	0	-0.083	-0.023	42.752	0.003	0.003	0.000	0.000	0.000	0.000
326	A	469	GLU	-1	-0.825	-0.923	41.966	0.003	0.003	0.000	0.000	0.000	0.000
327	A	470	GLU	-1	-0.836	-0.926	37.554	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	471	MET	0	-0.024	-0.022	36.973	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	472	ASN	0	-0.051	-0.007	37.592	0.000	0.000	0.000	0.000	0.000	0.000
330	A	473	ALA	0	0.048	0.040	35.492	0.004	0.004	0.000	0.000	0.000	0.000
331	A	474	ILE	0	-0.034	-0.034	32.039	0.002	0.002	0.000	0.000	0.000	0.000
332	A	475	GLN	0	-0.020	-0.020	33.473	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	476	GLU	-1	-0.859	-0.923	35.873	0.016	0.016	0.000	0.000	0.000	0.000
334	A	477	TYR	0	-0.044	-0.012	26.013	0.007	0.007	0.000	0.000	0.000	0.000
335	A	478	PHE	0	-0.090	-0.058	26.426	0.002	0.002	0.000	0.000	0.000	0.000
336	A	479	GLN	0	-0.027	-0.019	31.290	0.000	0.000	0.000	0.000	0.000	0.000
337	A	480	ARG	1	0.777	0.886	27.452	0.031	0.031	0.000	0.000	0.000	0.000
338	A	481	PRO	0	0.008	-0.005	34.577	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	482	ILE	0	-0.012	0.004	36.704	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	483	THR	0	-0.010	-0.006	39.259	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ALA)