FMO DATABASE

FMODB ID: LNZK9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4865740.659803
FMO2-HF: Nuclear repulsion	4730901.88984
FMO2-HF: Total energy	-134838.769963
FMO2-MP2: Total energy	-135225.602556

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.
-15.408	-14.633	16.32	-8.735	-8.362	-0.077

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 : -0.005 / q_NPA : -0.004

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	-0.003	0.005	3.857	-0.263	1.718	-0.023	-1.090	-0.868	0.003
4	A	15	ALA	0	0.010	0.009	7.031	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	16	ALA	0	-0.001	0.003	10.536	0.146	0.146	0.000	0.000	0.000	0.000
6	A	139	LYS	1	0.882	0.900	21.140	0.316	0.316	0.000	0.000	0.000	0.000
7	A	140	ILE	0	-0.061	-0.044	20.056	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	141	GLN	0	0.051	0.028	14.586	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	142	GLU	-1	-0.767	-0.852	15.549	-0.398	-0.398	0.000	0.000	0.000	0.000
10	A	143	LYS	1	0.875	0.932	11.219	0.774	0.774	0.000	0.000	0.000	0.000
11	A	144	ALA	0	0.017	0.005	11.048	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	145	LEU	0	0.039	0.014	11.934	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	146	PRO	0	0.037	0.017	12.713	0.024	0.024	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.007	0.013	6.994	0.051	0.051	0.000	0.000	0.000	0.000
15	A	148	LEU	0	-0.024	0.006	9.827	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	149	LEU	0	0.074	0.024	12.107	0.081	0.081	0.000	0.000	0.000	0.000
17	A	150	SER	0	-0.063	-0.027	11.190	0.084	0.084	0.000	0.000	0.000	0.000
18	A	151	ASN	0	0.002	0.015	13.319	0.003	0.003	0.000	0.000	0.000	0.000
19	A	152	PRO	0	0.017	-0.001	12.446	0.013	0.013	0.000	0.000	0.000	0.000
20	A	153	PRO	0	0.013	0.008	11.828	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	154	ARG	1	0.933	0.976	6.992	0.168	0.168	0.000	0.000	0.000	0.000
22	A	155	ASN	0	0.038	0.031	7.126	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	156	MET	0	-0.057	-0.033	6.595	-0.294	-0.294	0.000	0.000	0.000	0.000
24	A	157	ILE	0	0.029	0.029	5.107	0.443	0.443	0.000	0.000	0.000	0.000
25	A	158	GLY	0	0.010	0.000	7.366	-0.482	-0.482	0.000	0.000	0.000	0.000
26	A	159	GLN	0	-0.011	-0.010	10.124	0.100	0.100	0.000	0.000	0.000	0.000
27	A	160	SER	0	-0.066	-0.060	12.645	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	161	GLN	0	0.036	0.037	16.159	0.033	0.033	0.000	0.000	0.000	0.000
29	A	162	SER	0	0.014	0.005	19.681	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	163	GLY	0	0.052	0.027	22.032	0.021	0.021	0.000	0.000	0.000	0.000
31	A	164	THR	0	0.002	0.006	21.426	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	165	GLY	0	0.003	-0.007	21.358	0.010	0.010	0.000	0.000	0.000	0.000
33	A	166	LYS	1	0.828	0.907	17.056	0.404	0.404	0.000	0.000	0.000	0.000
34	A	167	THR	0	0.038	0.009	18.460	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	168	ALA	0	0.006	0.003	21.017	0.013	0.013	0.000	0.000	0.000	0.000
36	A	169	ALA	0	0.020	0.019	16.499	0.014	0.014	0.000	0.000	0.000	0.000
37	A	170	PHE	0	-0.008	0.010	15.292	0.007	0.007	0.000	0.000	0.000	0.000
38	A	171	ALA	0	0.016	0.016	18.612	0.021	0.021	0.000	0.000	0.000	0.000
39	A	172	LEU	0	0.060	0.016	20.076	0.017	0.017	0.000	0.000	0.000	0.000
40	A	173	THR	0	-0.059	-0.043	15.564	0.011	0.011	0.000	0.000	0.000	0.000
41	A	174	MET	0	-0.005	0.009	18.305	0.028	0.028	0.000	0.000	0.000	0.000
42	A	175	LEU	0	0.025	0.001	20.577	0.024	0.024	0.000	0.000	0.000	0.000
43	A	176	SER	0	-0.076	-0.033	18.827	0.009	0.009	0.000	0.000	0.000	0.000
44	A	177	ARG	1	0.797	0.875	14.393	0.274	0.274	0.000	0.000	0.000	0.000
45	A	178	VAL	0	-0.044	-0.005	20.629	0.022	0.022	0.000	0.000	0.000	0.000
46	A	179	ASP	-1	-0.791	-0.882	24.004	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	180	ALA	0	0.016	0.007	27.140	0.004	0.004	0.000	0.000	0.000	0.000
48	A	181	SER	0	-0.031	-0.034	30.497	0.006	0.006	0.000	0.000	0.000	0.000
49	A	182	VAL	0	-0.026	-0.002	29.174	0.008	0.008	0.000	0.000	0.000	0.000
50	A	183	PRO	0	-0.001	0.004	30.910	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	184	LYS	1	0.863	0.914	29.461	0.044	0.044	0.000	0.000	0.000	0.000
52	A	185	PRO	0	-0.001	0.013	26.820	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	186	GLN	0	0.013	-0.002	24.068	0.003	0.003	0.000	0.000	0.000	0.000
54	A	187	ALA	0	-0.008	0.011	20.836	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	188	ILE	0	-0.012	-0.004	20.454	0.014	0.014	0.000	0.000	0.000	0.000
56	A	189	CYS	0	-0.029	-0.010	19.223	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	190	LEU	0	-0.043	-0.028	19.178	0.034	0.034	0.000	0.000	0.000	0.000
58	A	191	ALA	0	0.063	0.032	19.903	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	192	PRO	0	0.012	-0.002	21.269	0.026	0.026	0.000	0.000	0.000	0.000
60	A	193	SER	0	-0.023	-0.038	23.746	0.015	0.015	0.000	0.000	0.000	0.000
61	A	194	ARG	1	0.908	0.937	26.888	0.095	0.095	0.000	0.000	0.000	0.000
62	A	195	GLU	-1	-0.755	-0.853	29.478	-0.125	-0.125	0.000	0.000	0.000	0.000
63	A	196	LEU	0	0.021	0.028	24.365	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	197	ALA	0	-0.003	-0.013	25.169	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	198	ARG	1	0.855	0.913	26.186	0.119	0.119	0.000	0.000	0.000	0.000
66	A	199	GLN	0	0.037	0.023	26.824	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	200	ILE	0	-0.009	-0.006	21.263	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	201	MET	0	-0.025	-0.002	25.130	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.820	-0.888	27.880	-0.133	-0.133	0.000	0.000	0.000	0.000
70	A	203	VAL	0	-0.037	-0.019	24.585	0.002	0.002	0.000	0.000	0.000	0.000
71	A	204	VAL	0	-0.014	-0.017	23.956	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	205	THR	0	-0.013	-0.014	26.576	0.009	0.009	0.000	0.000	0.000	0.000
73	A	206	GLU	-1	-0.829	-0.897	30.364	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	207	MET	0	-0.074	-0.034	24.110	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	208	GLY	0	-0.009	-0.009	28.913	0.002	0.002	0.000	0.000	0.000	0.000
76	A	209	LYS	1	0.770	0.877	29.450	0.122	0.122	0.000	0.000	0.000	0.000
77	A	210	TYR	0	-0.017	-0.011	32.281	0.010	0.010	0.000	0.000	0.000	0.000
78	A	211	THR	0	-0.010	-0.002	28.897	0.005	0.005	0.000	0.000	0.000	0.000
79	A	212	GLU	-1	-0.900	-0.937	32.393	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	213	VAL	0	-0.063	-0.033	27.214	0.003	0.003	0.000	0.000	0.000	0.000
81	A	214	LYS	1	0.858	0.926	30.607	0.069	0.069	0.000	0.000	0.000	0.000
82	A	215	THR	0	0.010	-0.004	28.041	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	216	ALA	0	0.012	0.000	29.105	0.008	0.008	0.000	0.000	0.000	0.000
84	A	217	PHE	0	-0.030	-0.009	28.868	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	228	LYS	1	0.930	0.962	34.776	0.031	0.031	0.000	0.000	0.000	0.000
86	A	229	ILE	0	-0.057	-0.036	30.466	0.000	0.000	0.000	0.000	0.000	0.000
87	A	230	ASP	-1	-0.799	-0.887	32.543	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	231	ALA	0	-0.048	-0.018	30.893	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	232	GLN	0	0.047	0.027	27.700	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	233	ILE	0	0.011	0.007	23.640	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	234	VAL	0	-0.013	-0.009	24.871	0.012	0.012	0.000	0.000	0.000	0.000
92	A	235	ILE	0	0.020	0.009	24.005	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	236	GLY	0	0.012	-0.006	24.606	0.015	0.015	0.000	0.000	0.000	0.000
94	A	237	THR	0	0.029	0.024	24.769	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	238	PRO	0	0.063	0.023	21.973	0.014	0.014	0.000	0.000	0.000	0.000
96	A	239	GLY	0	0.015	0.006	24.490	0.013	0.013	0.000	0.000	0.000	0.000
97	A	240	THR	0	0.005	-0.005	28.125	0.012	0.012	0.000	0.000	0.000	0.000
98	A	241	VAL	0	0.024	0.013	24.135	0.009	0.009	0.000	0.000	0.000	0.000
99	A	242	MET	0	0.023	0.046	25.223	0.015	0.015	0.000	0.000	0.000	0.000
100	A	243	ASP	-1	-0.801	-0.890	27.768	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	244	LEU	0	0.009	0.011	29.804	0.007	0.007	0.000	0.000	0.000	0.000
102	A	245	MET	0	0.008	0.009	23.749	0.005	0.005	0.000	0.000	0.000	0.000
103	A	246	LYS	1	0.830	0.910	29.687	0.049	0.049	0.000	0.000	0.000	0.000
104	A	247	ARG	1	0.834	0.910	32.245	0.053	0.053	0.000	0.000	0.000	0.000
105	A	248	ARG	1	0.929	0.967	32.469	0.013	0.013	0.000	0.000	0.000	0.000
106	A	249	GLN	0	0.005	-0.010	33.350	0.001	0.001	0.000	0.000	0.000	0.000
107	A	250	LEU	0	0.013	0.019	26.973	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	251	ASP	-1	-0.809	-0.880	29.314	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	252	ALA	0	0.065	0.010	24.336	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	253	ARG	1	0.834	0.903	24.200	0.011	0.011	0.000	0.000	0.000	0.000
111	A	254	ASP	-1	-0.852	-0.932	24.765	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	255	ILE	0	-0.088	-0.022	20.167	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	256	LYS	1	0.831	0.900	19.192	0.111	0.111	0.000	0.000	0.000	0.000
114	A	257	VAL	0	-0.015	-0.003	15.507	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	258	PHE	0	-0.021	-0.014	15.797	0.029	0.029	0.000	0.000	0.000	0.000
116	A	259	VAL	0	0.021	0.003	14.905	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	260	LEU	0	0.002	0.009	14.684	0.053	0.053	0.000	0.000	0.000	0.000
118	A	261	ASP	-1	-0.793	-0.917	15.197	-0.492	-0.492	0.000	0.000	0.000	0.000
119	A	262	GLU	-1	-0.837	-0.905	17.485	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	263	ALA	0	0.043	0.000	14.447	0.046	0.046	0.000	0.000	0.000	0.000
121	A	264	ASP	-1	-0.748	-0.862	16.512	-0.344	-0.344	0.000	0.000	0.000	0.000
122	A	265	ASN	0	0.021	0.001	17.856	0.043	0.043	0.000	0.000	0.000	0.000
123	A	266	MET	0	-0.097	-0.038	18.997	0.035	0.035	0.000	0.000	0.000	0.000
124	A	267	LEU	0	-0.047	-0.021	16.441	0.034	0.034	0.000	0.000	0.000	0.000
125	A	268	ASP	-1	-0.835	-0.897	20.677	-0.132	-0.132	0.000	0.000	0.000	0.000
126	A	269	GLN	0	-0.058	-0.031	24.047	0.020	0.020	0.000	0.000	0.000	0.000
127	A	270	GLN	0	-0.026	-0.018	22.688	0.026	0.026	0.000	0.000	0.000	0.000
128	A	271	GLY	0	0.043	0.031	23.118	0.003	0.003	0.000	0.000	0.000	0.000
129	A	272	LEU	0	-0.038	-0.039	23.854	0.005	0.005	0.000	0.000	0.000	0.000
130	A	273	GLY	0	0.078	0.053	19.994	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	274	ASP	-1	-0.809	-0.899	19.710	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	275	GLN	0	-0.018	-0.010	21.719	0.016	0.016	0.000	0.000	0.000	0.000
133	A	276	SER	0	0.024	0.001	18.270	0.010	0.010	0.000	0.000	0.000	0.000
134	A	277	MET	0	-0.050	0.007	14.286	0.015	0.015	0.000	0.000	0.000	0.000
135	A	278	ARG	1	0.902	0.929	18.962	0.036	0.036	0.000	0.000	0.000	0.000
136	A	279	ILE	0	-0.012	-0.013	20.754	0.010	0.010	0.000	0.000	0.000	0.000
137	A	280	LYS	1	0.874	0.951	13.159	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	281	HIS	0	-0.038	-0.025	17.077	0.015	0.015	0.000	0.000	0.000	0.000
139	A	282	LEU	0	-0.053	-0.027	20.231	0.014	0.014	0.000	0.000	0.000	0.000
140	A	283	LEU	0	-0.038	0.000	18.397	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	284	PRO	0	0.013	0.023	20.211	0.024	0.024	0.000	0.000	0.000	0.000
142	A	285	ARG	1	0.951	0.976	17.856	-0.192	-0.192	0.000	0.000	0.000	0.000
143	A	286	ASN	0	-0.020	-0.015	15.906	0.032	0.032	0.000	0.000	0.000	0.000
144	A	287	THR	0	-0.021	-0.012	16.123	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	288	GLN	0	-0.049	-0.018	11.120	0.069	0.069	0.000	0.000	0.000	0.000
146	A	289	ILE	0	-0.030	-0.024	10.924	0.005	0.005	0.000	0.000	0.000	0.000
147	A	290	VAL	0	0.000	-0.002	10.181	-0.163	-0.163	0.000	0.000	0.000	0.000
148	A	291	LEU	0	-0.003	0.011	10.209	0.132	0.132	0.000	0.000	0.000	0.000
149	A	292	PHE	0	-0.009	-0.010	10.898	-0.223	-0.223	0.000	0.000	0.000	0.000
150	A	293	SER	0	-0.006	-0.005	13.204	0.127	0.127	0.000	0.000	0.000	0.000
151	A	294	ALA	0	0.025	0.027	14.478	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	295	THR	0	-0.088	-0.062	15.243	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	296	PHE	0	0.025	-0.003	10.310	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	297	SER	0	-0.017	-0.002	11.778	0.099	0.099	0.000	0.000	0.000	0.000
155	A	298	GLU	-1	-0.792	-0.892	13.391	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	299	ARG	1	0.896	0.913	14.307	0.031	0.031	0.000	0.000	0.000	0.000
157	A	300	VAL	0	0.030	0.032	13.117	0.014	0.014	0.000	0.000	0.000	0.000
158	A	301	GLU	-1	-0.808	-0.877	8.294	-0.689	-0.689	0.000	0.000	0.000	0.000
159	A	302	LYS	1	0.814	0.899	10.042	-0.305	-0.305	0.000	0.000	0.000	0.000
160	A	303	TYR	0	-0.049	-0.056	12.340	0.078	0.078	0.000	0.000	0.000	0.000
161	A	304	ALA	0	0.046	0.003	9.015	0.038	0.038	0.000	0.000	0.000	0.000
162	A	305	GLU	-1	-0.803	-0.875	7.267	0.417	0.417	0.000	0.000	0.000	0.000
163	A	306	ARG	1	0.867	0.917	8.871	0.087	0.087	0.000	0.000	0.000	0.000
164	A	307	PHE	0	-0.035	-0.011	11.524	0.029	0.029	0.000	0.000	0.000	0.000
165	A	308	ALA	0	0.020	-0.002	8.235	0.032	0.032	0.000	0.000	0.000	0.000
166	A	309	PRO	0	0.027	0.020	6.705	-0.167	-0.167	0.000	0.000	0.000	0.000
167	A	310	ASN	0	-0.029	-0.031	4.878	0.032	0.032	0.000	0.000	0.000	0.000
168	A	311	ALA	0	-0.007	0.020	4.245	-0.309	0.002	-0.001	-0.117	-0.193	0.000
169	A	312	ASN	0	0.020	0.015	1.994	-5.694	-6.245	6.560	-2.979	-3.031	-0.036
170	A	313	GLU	-1	-0.809	-0.918	1.921	-11.648	-12.610	9.785	-4.536	-4.287	-0.044
171	A	314	ILE	0	-0.024	-0.012	4.968	0.420	0.416	-0.001	-0.013	0.017	0.000
172	A	315	ARG	1	0.837	0.897	5.543	1.945	1.945	0.000	0.000	0.000	0.000
173	A	316	LEU	0	0.009	0.005	9.513	0.084	0.084	0.000	0.000	0.000	0.000
174	A	317	LYS	1	0.849	0.917	10.968	0.191	0.191	0.000	0.000	0.000	0.000
175	A	318	THR	0	0.021	0.014	9.549	0.034	0.034	0.000	0.000	0.000	0.000
176	A	319	GLU	-1	-0.884	-0.926	12.417	-0.191	-0.191	0.000	0.000	0.000	0.000
177	A	320	GLU	-1	-0.746	-0.871	14.367	-0.197	-0.197	0.000	0.000	0.000	0.000
178	A	321	LEU	0	-0.067	0.011	17.982	0.027	0.027	0.000	0.000	0.000	0.000
179	A	322	SER	0	0.032	-0.005	20.254	0.001	0.001	0.000	0.000	0.000	0.000
180	A	323	VAL	0	-0.015	-0.015	22.898	0.005	0.005	0.000	0.000	0.000	0.000
181	A	324	GLU	-1	-0.793	-0.878	23.611	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	325	GLY	0	0.030	0.026	25.655	0.010	0.010	0.000	0.000	0.000	0.000
183	A	326	ILE	0	-0.050	-0.023	29.359	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	327	LYS	1	0.907	0.964	31.796	0.048	0.048	0.000	0.000	0.000	0.000
185	A	328	GLN	0	-0.039	-0.028	33.257	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	329	LEU	0	0.009	0.010	36.838	0.003	0.003	0.000	0.000	0.000	0.000
187	A	330	TYR	0	-0.028	-0.018	39.276	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	331	MET	0	0.016	0.032	41.771	0.001	0.001	0.000	0.000	0.000	0.000
189	A	332	ASP	-1	-0.791	-0.910	44.384	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	333	CYS	0	-0.075	-0.027	46.802	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	334	GLN	0	-0.019	-0.020	48.674	0.002	0.002	0.000	0.000	0.000	0.000
192	A	335	SER	0	-0.005	-0.014	50.012	0.001	0.001	0.000	0.000	0.000	0.000
193	A	336	GLU	-1	-0.841	-0.926	44.289	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	337	GLU	-1	-0.819	-0.897	47.385	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	338	HIS	0	0.048	0.013	49.213	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	339	LYS	1	0.818	0.909	41.720	0.024	0.024	0.000	0.000	0.000	0.000
197	A	340	TYR	0	-0.013	-0.039	44.245	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	341	ASN	0	-0.033	-0.004	47.606	0.000	0.000	0.000	0.000	0.000	0.000
199	A	342	VAL	0	0.055	0.027	46.193	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	343	LEU	0	-0.027	-0.018	41.793	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	344	VAL	0	0.005	0.006	45.845	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	345	GLU	-1	-0.946	-0.980	48.548	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	346	LEU	0	-0.073	-0.018	42.481	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	347	TYR	0	-0.032	-0.050	38.088	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	348	GLY	0	0.015	0.024	44.754	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	349	LEU	0	-0.023	-0.026	47.950	0.000	0.000	0.000	0.000	0.000	0.000
207	A	350	LEU	0	-0.002	0.021	44.390	0.000	0.000	0.000	0.000	0.000	0.000
208	A	351	THR	0	-0.022	-0.011	42.403	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	352	ILE	0	0.009	-0.005	38.338	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	353	GLY	0	-0.040	-0.018	36.432	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	354	GLN	0	-0.079	-0.054	32.347	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	355	SER	0	0.026	0.016	34.101	0.003	0.003	0.000	0.000	0.000	0.000
213	A	356	ILE	0	-0.006	0.005	29.000	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	357	ILE	0	0.027	0.013	33.173	0.005	0.005	0.000	0.000	0.000	0.000
215	A	358	PHE	0	0.000	-0.009	28.291	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	359	CYS	0	-0.010	0.007	33.953	0.003	0.003	0.000	0.000	0.000	0.000
217	A	360	LYS	1	0.835	0.920	33.653	0.024	0.024	0.000	0.000	0.000	0.000
218	A	361	LYS	1	0.941	0.982	36.442	0.020	0.020	0.000	0.000	0.000	0.000
219	A	362	LYS	1	0.901	0.930	33.172	0.043	0.043	0.000	0.000	0.000	0.000
220	A	363	ASP	-1	-0.765	-0.871	38.804	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	364	THR	0	0.002	-0.012	40.182	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	365	ALA	0	0.027	0.010	37.520	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	366	GLU	-1	-0.854	-0.919	39.502	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	367	GLU	-1	-0.872	-0.903	41.725	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	368	ILE	0	0.057	0.010	39.584	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	369	ALA	0	-0.008	-0.001	40.517	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	370	ARG	1	0.817	0.902	42.321	0.035	0.035	0.000	0.000	0.000	0.000
228	A	371	ARG	1	0.776	0.894	45.696	0.031	0.031	0.000	0.000	0.000	0.000
229	A	372	MET	0	0.052	0.019	41.240	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	373	THR	0	-0.077	-0.056	43.887	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	374	ALA	0	-0.061	-0.025	45.591	0.000	0.000	0.000	0.000	0.000	0.000
232	A	375	ASP	-1	-0.924	-0.959	47.019	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	376	GLY	0	-0.020	0.000	47.863	0.000	0.000	0.000	0.000	0.000	0.000
234	A	377	HIS	0	-0.017	-0.011	42.398	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	378	THR	0	-0.016	-0.021	40.333	0.000	0.000	0.000	0.000	0.000	0.000
236	A	379	VAL	0	0.028	0.011	39.132	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	380	ALA	0	-0.009	0.012	34.788	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	381	CYS	0	0.010	-0.006	36.275	0.003	0.003	0.000	0.000	0.000	0.000
239	A	382	LEU	0	-0.032	0.006	30.078	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	383	THR	0	0.011	-0.037	33.741	0.002	0.002	0.000	0.000	0.000	0.000
241	A	384	GLY	0	-0.038	-0.033	33.137	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	385	ASN	0	-0.003	0.004	34.038	0.002	0.002	0.000	0.000	0.000	0.000
243	A	386	LEU	0	0.014	0.001	30.827	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	387	GLU	-1	-0.843	-0.898	29.794	-0.112	-0.112	0.000	0.000	0.000	0.000
245	A	388	GLY	0	0.008	0.008	28.034	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	389	ALA	0	0.001	-0.017	28.826	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	390	GLN	0	-0.019	-0.006	31.455	0.000	0.000	0.000	0.000	0.000	0.000
248	A	391	ARG	1	0.824	0.894	28.606	0.093	0.093	0.000	0.000	0.000	0.000
249	A	392	ASP	-1	-0.894	-0.942	26.838	-0.173	-0.173	0.000	0.000	0.000	0.000
250	A	393	ALA	0	0.023	0.007	29.096	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	394	ILE	0	-0.067	-0.027	31.836	0.009	0.009	0.000	0.000	0.000	0.000
252	A	395	MET	0	0.023	0.024	25.024	0.003	0.003	0.000	0.000	0.000	0.000
253	A	396	ASP	-1	-0.877	-0.941	29.267	-0.159	-0.159	0.000	0.000	0.000	0.000
254	A	397	SER	0	0.039	0.020	30.640	0.000	0.000	0.000	0.000	0.000	0.000
255	A	398	PHE	0	-0.008	0.014	30.615	0.008	0.008	0.000	0.000	0.000	0.000
256	A	399	ARG	1	0.880	0.933	23.107	0.193	0.193	0.000	0.000	0.000	0.000
257	A	400	VAL	0	0.004	0.014	30.405	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	401	GLY	0	0.008	0.014	33.034	0.004	0.004	0.000	0.000	0.000	0.000
259	A	402	THR	0	-0.032	-0.026	35.290	0.006	0.006	0.000	0.000	0.000	0.000
260	A	403	SER	0	-0.019	-0.021	35.438	0.008	0.008	0.000	0.000	0.000	0.000
261	A	404	LYS	1	0.806	0.909	36.717	0.079	0.079	0.000	0.000	0.000	0.000
262	A	405	VAL	0	0.047	0.029	36.508	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	406	LEU	0	-0.016	0.003	29.976	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	407	VAL	0	0.045	0.030	34.022	0.001	0.001	0.000	0.000	0.000	0.000
265	A	408	THR	0	0.027	0.001	30.250	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	409	THR	0	0.015	0.019	33.313	0.006	0.006	0.000	0.000	0.000	0.000
267	A	410	ASN	0	-0.046	-0.020	27.378	0.004	0.004	0.000	0.000	0.000	0.000
268	A	411	VAL	0	0.026	0.009	26.893	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	412	ILE	0	-0.032	-0.003	23.461	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	413	ALA	0	0.059	0.029	20.127	0.005	0.005	0.000	0.000	0.000	0.000
271	A	414	ARG	1	0.872	0.922	16.896	0.242	0.242	0.000	0.000	0.000	0.000
272	A	415	GLY	0	-0.023	-0.017	19.113	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	416	ILE	0	-0.024	-0.017	20.943	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	417	ASP	-1	-0.848	-0.916	23.968	-0.111	-0.111	0.000	0.000	0.000	0.000
275	A	418	VAL	0	-0.010	-0.014	23.955	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	419	SER	0	-0.011	-0.005	24.438	0.018	0.018	0.000	0.000	0.000	0.000
277	A	420	GLN	0	0.028	0.016	26.377	0.004	0.004	0.000	0.000	0.000	0.000
278	A	421	VAL	0	0.033	0.038	29.210	0.012	0.012	0.000	0.000	0.000	0.000
279	A	422	ASN	0	-0.009	-0.002	30.487	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	423	LEU	0	0.036	0.030	32.898	0.005	0.005	0.000	0.000	0.000	0.000
281	A	424	VAL	0	-0.015	-0.001	30.319	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	425	VAL	0	0.037	0.031	33.775	0.006	0.006	0.000	0.000	0.000	0.000
283	A	426	ASN	0	0.034	0.001	32.451	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	427	TYR	-1	-0.704	-0.834	35.652	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	428	ASP	-1	-0.801	-0.903	37.799	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	429	MET	0	0.001	0.035	33.938	0.003	0.003	0.000	0.000	0.000	0.000
287	A	430	PRO	0	-0.068	-0.027	30.139	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	431	LEU	0	0.024	0.005	31.919	0.005	0.005	0.000	0.000	0.000	0.000
289	A	432	ASH	0	-0.050	-0.021	31.145	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	433	GLN	0	-0.026	-0.012	28.940	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	434	ALA	0	0.001	0.007	24.808	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	435	GLY	0	0.018	0.016	24.779	0.010	0.010	0.000	0.000	0.000	0.000
293	A	436	ARG	1	0.836	0.898	24.776	-0.061	-0.061	0.000	0.000	0.000	0.000
294	A	437	PRO	0	0.098	0.026	28.588	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	438	ASP	-1	-0.798	-0.878	26.898	0.015	0.015	0.000	0.000	0.000	0.000
296	A	439	PRO	0	0.074	0.031	28.893	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	440	GLN	0	-0.009	0.002	22.441	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	441	THR	0	-0.028	-0.031	24.689	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	442	TYR	0	0.009	0.007	26.354	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	443	LEU	0	0.027	0.031	22.364	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	444	HIS	0	-0.024	-0.027	19.143	-0.027	-0.027	0.000	0.000	0.000	0.000
302	A	445	ARG	1	0.849	0.929	23.858	0.032	0.032	0.000	0.000	0.000	0.000
303	A	446	ILE	0	0.003	0.000	26.657	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	447	GLY	0	-0.012	0.014	23.695	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	448	ARG	1	0.791	0.888	22.546	0.069	0.069	0.000	0.000	0.000	0.000
306	A	449	THR	0	0.006	-0.025	19.245	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	450	GLY	0	0.047	0.011	20.700	0.003	0.003	0.000	0.000	0.000	0.000
308	A	451	ARG	1	0.830	0.908	22.004	0.155	0.155	0.000	0.000	0.000	0.000
309	A	452	PHE	0	0.048	0.024	21.000	0.014	0.014	0.000	0.000	0.000	0.000
310	A	453	GLY	0	0.068	0.057	24.213	0.003	0.003	0.000	0.000	0.000	0.000
311	A	454	ARG	1	0.801	0.886	26.593	0.110	0.110	0.000	0.000	0.000	0.000
312	A	455	VAL	0	0.019	-0.001	29.476	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	456	GLY	0	-0.007	0.011	31.714	0.004	0.004	0.000	0.000	0.000	0.000
314	A	457	VAL	0	-0.035	-0.028	33.856	0.006	0.006	0.000	0.000	0.000	0.000
315	A	458	SER	0	-0.019	0.000	32.947	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	459	ILE	0	0.023	0.007	34.798	0.004	0.004	0.000	0.000	0.000	0.000
317	A	460	ASN	0	0.024	-0.012	35.406	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	461	PHE	0	-0.022	-0.009	38.598	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	462	VAL	0	-0.018	-0.012	40.908	0.001	0.001	0.000	0.000	0.000	0.000
320	A	463	HIS	0	0.027	0.008	43.402	0.000	0.000	0.000	0.000	0.000	0.000
321	A	464	ASP	-1	-0.797	-0.884	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	465	LYS	1	0.880	0.926	47.097	0.004	0.004	0.000	0.000	0.000	0.000
323	A	466	LYS	1	0.719	0.854	39.548	0.009	0.009	0.000	0.000	0.000	0.000
324	A	467	SER	0	-0.017	-0.010	41.082	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	468	TRP	0	-0.022	0.009	42.590	0.003	0.003	0.000	0.000	0.000	0.000
326	A	469	GLU	-1	-0.821	-0.918	41.924	0.012	0.012	0.000	0.000	0.000	0.000
327	A	470	GLU	-1	-0.852	-0.927	37.696	0.001	0.001	0.000	0.000	0.000	0.000
328	A	471	MET	0	-0.033	-0.025	36.684	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	472	ASN	0	-0.025	-0.014	37.520	0.001	0.001	0.000	0.000	0.000	0.000
330	A	473	ALA	0	0.012	0.008	35.423	0.003	0.003	0.000	0.000	0.000	0.000
331	A	474	ILE	0	-0.051	-0.042	31.778	0.003	0.003	0.000	0.000	0.000	0.000
332	A	475	GLN	0	-0.018	-0.015	33.252	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	476	GLU	-1	-0.818	-0.893	35.289	0.027	0.027	0.000	0.000	0.000	0.000
334	A	477	TYR	0	-0.073	-0.030	25.873	0.007	0.007	0.000	0.000	0.000	0.000
335	A	478	PHE	0	-0.066	-0.050	26.241	0.003	0.003	0.000	0.000	0.000	0.000
336	A	479	GLN	0	-0.051	-0.027	30.967	0.001	0.001	0.000	0.000	0.000	0.000
337	A	480	ARG	1	0.776	0.885	27.385	0.010	0.010	0.000	0.000	0.000	0.000
338	A	481	PRO	0	0.012	0.003	34.483	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	482	ILE	0	-0.004	-0.005	36.692	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	483	THR	0	-0.017	-0.010	39.176	0.001	0.001	0.000	0.000	0.000	0.000

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