FMO DATABASE

FMODB ID: K9NR3

Calculation Name: 1FKM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FKM

Chain ID: A

ChEMBL ID:

UniProt ID: Q08484

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5516223.335928
FMO2-HF: Nuclear repulsion	5381770.91032
FMO2-HF: Total energy	-134452.425608
FMO2-MP2: Total energy	-134847.026733

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:249:ASN)

Summations of interaction energy for fragment #1(A:249: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.
-38.515	-35.622	6.256	-4.23	-4.918	0.048

Interaction energy analysis for fragmet #1(A:249:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.016

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	251	ILE	0	0.096	0.041	3.871	0.517	2.389	-0.006	-0.926	-0.939	0.004
4	A	252	ILE	0	0.044	0.020	6.013	1.334	1.334	0.000	0.000	0.000	0.000
5	A	253	GLN	0	0.031	0.019	3.357	-0.260	0.016	0.016	-0.062	-0.229	0.000
6	A	254	ARG	1	0.838	0.908	2.956	-3.975	-2.885	0.061	-0.297	-0.854	0.001
7	A	255	ILE	0	0.042	0.014	4.592	0.370	0.455	-0.001	-0.013	-0.072	0.000
8	A	256	SER	0	0.005	0.008	8.225	0.200	0.200	0.000	0.000	0.000	0.000
9	A	257	LYS	1	0.909	0.951	1.905	-35.474	-35.904	6.186	-2.932	-2.824	0.043
10	A	258	PHE	0	0.051	0.017	7.344	-0.256	-0.256	0.000	0.000	0.000	0.000
11	A	259	ASP	-1	-0.786	-0.874	9.878	0.842	0.842	0.000	0.000	0.000	0.000
12	A	260	ASN	0	-0.064	-0.042	11.036	-0.470	-0.470	0.000	0.000	0.000	0.000
13	A	261	ILE	0	-0.058	-0.016	9.444	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	262	LEU	0	-0.044	-0.027	13.309	-0.287	-0.287	0.000	0.000	0.000	0.000
15	A	263	LYS	1	0.846	0.908	15.501	-1.203	-1.203	0.000	0.000	0.000	0.000
16	A	264	ASP	-1	-0.868	-0.918	17.550	0.889	0.889	0.000	0.000	0.000	0.000
17	A	265	LYS	1	0.902	0.938	15.073	-1.786	-1.786	0.000	0.000	0.000	0.000
18	A	266	THR	0	-0.011	0.022	19.402	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	267	ILE	0	-0.094	-0.065	21.653	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	268	ILE	0	0.017	0.023	16.406	0.061	0.061	0.000	0.000	0.000	0.000
21	A	269	ASN	0	-0.016	-0.022	15.949	-0.220	-0.220	0.000	0.000	0.000	0.000
22	A	270	GLN	0	0.040	-0.001	15.814	0.285	0.285	0.000	0.000	0.000	0.000
23	A	271	GLN	0	-0.029	-0.009	15.839	0.059	0.059	0.000	0.000	0.000	0.000
24	A	272	ASP	-1	-0.798	-0.894	11.936	2.159	2.159	0.000	0.000	0.000	0.000
25	A	273	LEU	0	0.006	0.003	10.959	0.542	0.542	0.000	0.000	0.000	0.000
26	A	274	ARG	1	0.874	0.944	11.902	-0.805	-0.805	0.000	0.000	0.000	0.000
27	A	275	GLN	0	-0.010	0.008	9.406	0.538	0.538	0.000	0.000	0.000	0.000
28	A	276	ILE	0	-0.035	-0.019	5.369	0.808	0.808	0.000	0.000	0.000	0.000
29	A	277	SER	0	0.011	-0.029	8.019	0.090	0.090	0.000	0.000	0.000	0.000
30	A	278	TRP	0	-0.004	-0.002	10.643	-0.267	-0.267	0.000	0.000	0.000	0.000
31	A	279	ASN	0	-0.078	-0.014	7.019	-0.737	-0.737	0.000	0.000	0.000	0.000
32	A	280	GLY	0	0.053	0.045	7.726	-0.211	-0.211	0.000	0.000	0.000	0.000
33	A	281	ILE	0	-0.072	-0.036	8.598	0.897	0.897	0.000	0.000	0.000	0.000
34	A	282	PRO	0	-0.019	-0.005	7.564	-0.471	-0.471	0.000	0.000	0.000	0.000
35	A	283	LYS	1	0.841	0.890	10.158	0.392	0.392	0.000	0.000	0.000	0.000
36	A	284	ILE	0	0.029	0.015	12.408	0.009	0.009	0.000	0.000	0.000	0.000
37	A	285	HIS	0	-0.034	-0.032	10.929	0.076	0.076	0.000	0.000	0.000	0.000
38	A	286	ARG	1	0.838	0.905	12.813	-0.300	-0.300	0.000	0.000	0.000	0.000
39	A	287	PRO	0	0.031	0.028	15.629	0.035	0.035	0.000	0.000	0.000	0.000
40	A	288	VAL	0	0.040	0.014	17.443	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	289	VAL	0	0.001	-0.013	13.304	0.015	0.015	0.000	0.000	0.000	0.000
42	A	290	TRP	0	-0.018	-0.017	15.873	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	291	LYS	1	0.813	0.900	18.859	-0.474	-0.474	0.000	0.000	0.000	0.000
44	A	292	LEU	0	-0.023	-0.002	17.604	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	293	LEU	0	-0.024	0.001	14.731	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	294	ILE	0	0.001	0.017	19.232	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	295	GLY	0	-0.002	0.005	22.566	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	296	TYR	0	-0.087	-0.062	24.234	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	297	LEU	0	-0.005	-0.012	21.596	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	298	PRO	0	-0.017	-0.003	23.613	0.052	0.052	0.000	0.000	0.000	0.000
51	A	299	VAL	0	0.102	0.040	20.277	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	300	ASN	0	-0.022	0.002	22.331	0.053	0.053	0.000	0.000	0.000	0.000
53	A	301	THR	0	0.075	0.012	22.167	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	302	LYS	1	0.922	0.960	24.829	-0.622	-0.622	0.000	0.000	0.000	0.000
55	A	303	ARG	1	0.914	0.955	27.919	-0.473	-0.473	0.000	0.000	0.000	0.000
56	A	304	GLN	0	-0.018	-0.011	21.852	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	305	GLU	-1	-0.853	-0.918	27.615	0.316	0.316	0.000	0.000	0.000	0.000
58	A	306	GLY	0	0.057	0.023	30.286	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	307	PHE	0	-0.082	-0.039	28.539	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	308	LEU	0	0.057	0.028	26.274	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	309	GLN	0	0.023	0.015	30.791	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	310	ARG	1	0.886	0.941	33.601	-0.339	-0.339	0.000	0.000	0.000	0.000
63	A	311	LYS	1	0.807	0.907	31.405	-0.309	-0.309	0.000	0.000	0.000	0.000
64	A	312	ARG	1	0.827	0.888	27.285	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	313	LYS	1	0.898	0.949	34.371	-0.205	-0.205	0.000	0.000	0.000	0.000
66	A	314	GLU	-1	-0.789	-0.870	36.867	0.232	0.232	0.000	0.000	0.000	0.000
67	A	315	TYR	0	-0.026	-0.019	35.236	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	316	ARG	1	0.802	0.863	34.842	-0.209	-0.209	0.000	0.000	0.000	0.000
69	A	317	ASP	-1	-0.825	-0.900	39.837	0.153	0.153	0.000	0.000	0.000	0.000
70	A	318	SER	0	-0.030	-0.025	40.119	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	319	LEU	0	-0.009	-0.002	39.230	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	320	LYS	1	0.864	0.923	41.991	-0.147	-0.147	0.000	0.000	0.000	0.000
73	A	321	HIS	0	-0.052	-0.013	45.067	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	322	THR	0	-0.009	0.001	43.150	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	323	PHE	0	0.004	-0.002	42.990	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	324	SER	0	-0.077	-0.046	47.984	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	325	ASP	-1	-0.868	-0.907	50.747	0.101	0.101	0.000	0.000	0.000	0.000
78	A	326	GLN	0	-0.044	-0.033	48.471	0.000	0.000	0.000	0.000	0.000	0.000
79	A	327	HIS	0	-0.018	-0.018	52.940	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	328	SER	0	0.024	0.029	50.399	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	329	ARG	1	0.927	0.952	49.715	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	330	ASP	-1	-0.766	-0.862	47.899	0.095	0.095	0.000	0.000	0.000	0.000
83	A	331	ILE	0	0.063	0.018	47.662	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	332	PRO	0	-0.023	-0.024	48.897	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	333	THR	0	0.019	0.003	43.681	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	334	TRP	0	-0.002	-0.011	42.624	0.004	0.004	0.000	0.000	0.000	0.000
87	A	335	HIS	1	0.817	0.879	44.265	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	336	GLN	0	-0.027	-0.009	43.239	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	337	ILE	0	-0.005	0.015	38.921	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	338	GLU	-1	-0.834	-0.889	40.785	0.043	0.043	0.000	0.000	0.000	0.000
91	A	339	ILE	0	-0.012	0.001	42.942	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	340	ASP	-1	-0.745	-0.825	38.433	0.035	0.035	0.000	0.000	0.000	0.000
93	A	341	ILE	0	0.008	0.022	35.925	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	342	PRO	0	-0.071	-0.040	37.036	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	343	ARG	1	0.827	0.896	38.178	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	344	THR	0	0.008	0.012	32.196	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	345	ASN	0	-0.040	-0.019	28.382	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	346	PRO	0	0.019	0.009	31.750	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	347	HIS	0	0.003	0.008	27.848	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	348	ILE	0	-0.019	-0.002	26.548	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	349	PRO	0	0.049	0.018	29.446	0.018	0.018	0.000	0.000	0.000	0.000
102	A	350	LEU	0	-0.028	0.002	26.797	0.014	0.014	0.000	0.000	0.000	0.000
103	A	351	TYR	0	0.000	-0.032	26.589	0.029	0.029	0.000	0.000	0.000	0.000
104	A	352	GLN	0	-0.010	-0.008	32.942	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	353	PHE	0	-0.005	0.024	31.163	0.001	0.001	0.000	0.000	0.000	0.000
106	A	354	LYS	1	0.937	0.944	36.016	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	355	SER	0	-0.020	-0.025	35.064	0.008	0.008	0.000	0.000	0.000	0.000
108	A	356	VAL	0	0.043	0.027	31.520	0.014	0.014	0.000	0.000	0.000	0.000
109	A	357	GLN	0	0.013	0.003	34.033	0.013	0.013	0.000	0.000	0.000	0.000
110	A	358	ASN	0	-0.002	-0.011	36.818	0.005	0.005	0.000	0.000	0.000	0.000
111	A	359	SER	0	-0.027	-0.033	33.541	0.004	0.004	0.000	0.000	0.000	0.000
112	A	360	LEU	0	-0.005	-0.008	30.665	0.014	0.014	0.000	0.000	0.000	0.000
113	A	361	GLN	0	-0.014	-0.005	34.683	0.005	0.005	0.000	0.000	0.000	0.000
114	A	362	ARG	1	0.823	0.878	36.769	-0.108	-0.108	0.000	0.000	0.000	0.000
115	A	363	ILE	0	-0.030	-0.001	31.684	0.008	0.008	0.000	0.000	0.000	0.000
116	A	364	LEU	0	0.011	-0.001	33.910	0.009	0.009	0.000	0.000	0.000	0.000
117	A	365	TYR	0	-0.031	-0.021	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	366	LEU	0	0.009	0.006	37.497	0.001	0.001	0.000	0.000	0.000	0.000
119	A	367	TRP	0	-0.031	-0.012	33.756	0.000	0.000	0.000	0.000	0.000	0.000
120	A	368	ALA	0	0.037	0.019	37.676	0.003	0.003	0.000	0.000	0.000	0.000
121	A	369	ILE	0	-0.014	0.009	40.643	0.000	0.000	0.000	0.000	0.000	0.000
122	A	370	ARG	1	0.808	0.885	38.421	-0.200	-0.200	0.000	0.000	0.000	0.000
123	A	371	HIS	1	0.817	0.910	36.243	-0.178	-0.178	0.000	0.000	0.000	0.000
124	A	372	PRO	0	0.082	0.032	41.161	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	373	ALA	0	-0.049	-0.016	42.282	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	374	SER	0	-0.042	-0.042	39.757	0.001	0.001	0.000	0.000	0.000	0.000
127	A	375	GLY	0	-0.007	0.010	41.906	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	376	TYR	0	-0.043	-0.065	36.933	0.014	0.014	0.000	0.000	0.000	0.000
129	A	377	VAL	0	0.005	0.010	37.951	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	378	GLN	0	-0.025	-0.025	37.150	0.001	0.001	0.000	0.000	0.000	0.000
131	A	379	GLY	0	0.084	0.045	33.685	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	380	ILE	0	-0.018	-0.014	32.277	0.010	0.010	0.000	0.000	0.000	0.000
133	A	381	ASN	0	-0.018	-0.032	32.420	0.016	0.016	0.000	0.000	0.000	0.000
134	A	382	ASP	-1	-0.757	-0.841	29.779	0.042	0.042	0.000	0.000	0.000	0.000
135	A	383	LEU	0	0.035	0.012	27.454	0.010	0.010	0.000	0.000	0.000	0.000
136	A	384	VAL	0	-0.006	0.001	27.533	0.030	0.030	0.000	0.000	0.000	0.000
137	A	385	THR	0	-0.030	-0.035	27.597	0.011	0.011	0.000	0.000	0.000	0.000
138	A	386	PRO	0	0.022	0.021	22.294	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	387	PHE	0	0.003	0.009	22.680	0.026	0.026	0.000	0.000	0.000	0.000
140	A	388	PHE	0	0.048	0.023	24.215	0.013	0.013	0.000	0.000	0.000	0.000
141	A	389	GLH	0	-0.005	-0.028	22.754	0.004	0.004	0.000	0.000	0.000	0.000
142	A	390	THR	0	0.010	-0.003	18.675	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	391	PHE	0	-0.035	-0.031	21.211	0.027	0.027	0.000	0.000	0.000	0.000
144	A	392	LEU	0	0.052	0.023	23.386	0.005	0.005	0.000	0.000	0.000	0.000
145	A	393	THR	0	-0.090	-0.061	19.511	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	394	GLU	-1	-0.841	-0.903	21.160	0.439	0.439	0.000	0.000	0.000	0.000
147	A	395	TYR	0	-0.069	-0.048	22.169	0.004	0.004	0.000	0.000	0.000	0.000
148	A	396	LEU	0	-0.002	0.020	22.479	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	397	PRO	0	0.019	0.005	22.090	0.032	0.032	0.000	0.000	0.000	0.000
150	A	398	PRO	0	0.038	-0.004	16.898	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	399	SER	0	-0.071	-0.037	17.860	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	400	GLN	0	0.051	0.020	19.765	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	401	ILE	0	-0.012	0.008	17.151	0.007	0.007	0.000	0.000	0.000	0.000
154	A	402	ASP	-1	-0.798	-0.884	17.248	-0.293	-0.293	0.000	0.000	0.000	0.000
155	A	403	ASP	-1	-0.830	-0.900	20.203	-0.167	-0.167	0.000	0.000	0.000	0.000
156	A	404	VAL	0	-0.017	-0.012	21.809	0.014	0.014	0.000	0.000	0.000	0.000
157	A	405	GLU	-1	-0.822	-0.891	23.532	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	406	ILE	0	-0.035	-0.025	26.137	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	407	LYS	1	0.833	0.914	25.590	0.068	0.068	0.000	0.000	0.000	0.000
160	A	408	ASP	-1	-0.760	-0.821	29.891	0.049	0.049	0.000	0.000	0.000	0.000
161	A	409	PRO	0	0.036	0.014	29.837	0.000	0.000	0.000	0.000	0.000	0.000
162	A	410	SER	0	-0.032	-0.037	31.503	0.005	0.005	0.000	0.000	0.000	0.000
163	A	411	THR	0	-0.090	-0.059	32.566	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	412	TYR	0	-0.059	-0.032	26.232	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	413	MET	0	-0.064	-0.006	29.015	0.018	0.018	0.000	0.000	0.000	0.000
166	A	414	VAL	0	0.041	0.021	32.324	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	415	ASP	-1	-0.847	-0.941	34.704	0.107	0.107	0.000	0.000	0.000	0.000
168	A	416	GLU	-1	-0.860	-0.897	35.447	0.176	0.176	0.000	0.000	0.000	0.000
169	A	417	GLN	0	0.029	0.005	30.626	0.001	0.001	0.000	0.000	0.000	0.000
170	A	418	ILE	0	0.026	0.020	31.221	0.015	0.015	0.000	0.000	0.000	0.000
171	A	419	THR	0	-0.020	-0.022	32.952	0.005	0.005	0.000	0.000	0.000	0.000
172	A	420	ASP	-1	-0.793	-0.887	30.466	0.254	0.254	0.000	0.000	0.000	0.000
173	A	421	LEU	0	-0.006	0.015	27.020	0.027	0.027	0.000	0.000	0.000	0.000
174	A	422	GLU	-1	-0.728	-0.785	29.289	0.148	0.148	0.000	0.000	0.000	0.000
175	A	423	ALA	0	0.005	0.011	31.772	0.008	0.008	0.000	0.000	0.000	0.000
176	A	424	ASP	-1	-0.756	-0.838	26.570	0.387	0.387	0.000	0.000	0.000	0.000
177	A	425	THR	0	0.013	-0.011	27.477	0.024	0.024	0.000	0.000	0.000	0.000
178	A	426	PHE	0	0.020	0.001	28.493	0.004	0.004	0.000	0.000	0.000	0.000
179	A	427	TRP	0	-0.023	-0.021	29.724	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	428	CYS	0	-0.045	-0.011	25.265	0.030	0.030	0.000	0.000	0.000	0.000
181	A	429	LEU	0	0.042	0.024	27.239	0.006	0.006	0.000	0.000	0.000	0.000
182	A	430	THR	0	-0.088	-0.057	29.258	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	431	LYS	1	0.821	0.889	27.093	-0.371	-0.371	0.000	0.000	0.000	0.000
184	A	432	LEU	0	-0.006	0.017	24.469	0.021	0.021	0.000	0.000	0.000	0.000
185	A	433	LEU	0	0.003	-0.005	27.566	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	434	GLU	-1	-0.813	-0.892	30.776	0.312	0.312	0.000	0.000	0.000	0.000
187	A	435	GLN	0	-0.029	-0.018	24.837	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	436	ILE	0	-0.037	-0.008	29.001	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	437	THR	0	0.015	0.010	31.979	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	438	ASP	-1	-0.765	-0.859	35.264	0.149	0.149	0.000	0.000	0.000	0.000
191	A	439	ASN	0	-0.008	-0.001	31.953	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	440	TYR	0	0.009	-0.025	32.133	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	441	ILE	0	-0.036	0.030	37.738	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	442	HIS	0	0.057	0.010	41.051	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	443	GLY	0	-0.021	-0.010	44.175	0.003	0.003	0.000	0.000	0.000	0.000
196	A	444	GLN	0	-0.047	-0.028	37.177	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	445	PRO	0	0.020	0.007	39.578	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	446	GLY	0	0.034	0.013	36.577	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	447	ILE	0	-0.018	-0.004	34.036	0.002	0.002	0.000	0.000	0.000	0.000
200	A	448	LEU	0	0.008	0.005	36.354	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	449	ARG	1	0.740	0.845	34.365	-0.164	-0.164	0.000	0.000	0.000	0.000
202	A	450	GLN	0	-0.016	-0.016	30.045	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	451	VAL	0	0.046	0.024	33.677	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	452	LYS	1	0.930	0.971	35.699	-0.079	-0.079	0.000	0.000	0.000	0.000
205	A	453	ASN	0	-0.044	-0.028	32.956	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	454	LEU	0	0.034	0.027	29.949	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	455	SER	0	0.022	0.021	32.858	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	456	GLN	0	-0.040	-0.041	36.118	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	457	LEU	0	-0.036	-0.008	28.627	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	458	VAL	0	0.060	0.018	31.342	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	459	LYS	1	0.870	0.944	33.132	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	460	ARG	1	0.861	0.941	33.554	-0.074	-0.074	0.000	0.000	0.000	0.000
213	A	461	ILE	0	-0.058	-0.022	28.986	0.001	0.001	0.000	0.000	0.000	0.000
214	A	462	ASP	-1	-0.759	-0.847	31.877	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	463	ALA	0	-0.002	-0.007	33.821	0.003	0.003	0.000	0.000	0.000	0.000
216	A	464	ASP	-1	-0.858	-0.922	36.929	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	465	LEU	0	0.061	0.031	32.661	0.001	0.001	0.000	0.000	0.000	0.000
218	A	466	TYR	0	-0.068	-0.041	36.584	0.011	0.011	0.000	0.000	0.000	0.000
219	A	467	ASN	0	-0.046	-0.044	38.391	0.010	0.010	0.000	0.000	0.000	0.000
220	A	468	HIS	0	0.024	0.030	38.554	0.008	0.008	0.000	0.000	0.000	0.000
221	A	469	PHE	0	0.018	-0.006	34.745	0.003	0.003	0.000	0.000	0.000	0.000
222	A	470	GLN	0	-0.046	-0.017	40.560	0.010	0.010	0.000	0.000	0.000	0.000
223	A	471	ASN	0	-0.073	-0.031	43.782	0.004	0.004	0.000	0.000	0.000	0.000
224	A	472	GLU	-1	-0.842	-0.926	42.299	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	473	HIS	1	0.815	0.912	44.028	0.039	0.039	0.000	0.000	0.000	0.000
226	A	474	VAL	0	0.031	0.029	38.100	0.004	0.004	0.000	0.000	0.000	0.000
227	A	475	GLU	-1	-0.900	-0.935	40.416	0.007	0.007	0.000	0.000	0.000	0.000
228	A	476	PHE	0	0.063	0.004	34.155	0.001	0.001	0.000	0.000	0.000	0.000
229	A	477	ILE	0	-0.046	-0.028	36.736	0.002	0.002	0.000	0.000	0.000	0.000
230	A	478	GLN	0	-0.030	-0.027	38.471	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	479	PHE	0	0.068	0.037	32.233	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	480	ALA	0	0.027	0.022	32.786	0.006	0.006	0.000	0.000	0.000	0.000
233	A	481	PHE	0	-0.004	-0.003	33.339	0.016	0.016	0.000	0.000	0.000	0.000
234	A	482	ARG	1	0.781	0.843	31.429	0.054	0.054	0.000	0.000	0.000	0.000
235	A	483	TRP	0	0.038	0.019	29.029	0.021	0.021	0.000	0.000	0.000	0.000
236	A	484	MET	0	-0.021	-0.001	29.070	0.016	0.016	0.000	0.000	0.000	0.000
237	A	485	ASN	0	-0.015	-0.018	30.924	0.028	0.028	0.000	0.000	0.000	0.000
238	A	486	CYS	0	-0.033	-0.005	30.370	0.012	0.012	0.000	0.000	0.000	0.000
239	A	487	LEU	0	-0.021	-0.012	25.813	0.002	0.002	0.000	0.000	0.000	0.000
240	A	488	LEU	0	0.001	-0.006	24.067	0.008	0.008	0.000	0.000	0.000	0.000
241	A	489	MET	0	-0.061	-0.018	25.132	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	490	ARG	1	0.817	0.896	26.509	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	491	GLU	-1	-0.751	-0.836	26.369	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	492	PHE	0	0.017	0.027	21.480	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	493	GLN	0	0.061	0.047	21.649	0.028	0.028	0.000	0.000	0.000	0.000
246	A	494	MET	0	0.033	0.013	21.948	0.020	0.020	0.000	0.000	0.000	0.000
247	A	495	GLY	0	0.006	0.003	18.760	0.040	0.040	0.000	0.000	0.000	0.000
248	A	496	THR	0	0.021	0.012	17.413	0.015	0.015	0.000	0.000	0.000	0.000
249	A	497	VAL	0	0.042	0.030	18.162	0.053	0.053	0.000	0.000	0.000	0.000
250	A	498	ILE	0	-0.010	-0.013	16.558	0.077	0.077	0.000	0.000	0.000	0.000
251	A	499	ARG	1	0.787	0.863	10.047	0.002	0.002	0.000	0.000	0.000	0.000
252	A	500	MET	0	0.006	0.007	14.724	0.107	0.107	0.000	0.000	0.000	0.000
253	A	501	TRP	0	0.034	0.001	17.185	0.114	0.114	0.000	0.000	0.000	0.000
254	A	502	ASP	-1	-0.721	-0.822	12.713	0.732	0.732	0.000	0.000	0.000	0.000
255	A	503	THR	0	0.022	0.021	13.082	0.132	0.132	0.000	0.000	0.000	0.000
256	A	504	TYR	0	0.037	-0.001	15.300	0.037	0.037	0.000	0.000	0.000	0.000
257	A	505	LEU	0	-0.011	0.011	17.796	0.012	0.012	0.000	0.000	0.000	0.000
258	A	506	SER	0	-0.035	-0.033	14.061	0.135	0.135	0.000	0.000	0.000	0.000
259	A	507	GLU	-1	-0.810	-0.879	16.057	0.729	0.729	0.000	0.000	0.000	0.000
260	A	508	THR	0	-0.071	-0.046	18.451	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	509	SER	0	-0.120	-0.067	18.780	0.046	0.046	0.000	0.000	0.000	0.000
262	A	570	SER	0	0.055	0.017	22.892	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	571	LEU	0	0.022	0.017	23.966	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	572	ASN	0	0.031	-0.014	25.662	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	573	GLU	-1	-0.858	-0.894	26.241	0.299	0.299	0.000	0.000	0.000	0.000
266	A	574	PHE	0	0.061	0.023	18.167	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	575	HIS	0	0.036	0.026	23.960	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	576	VAL	0	-0.001	0.003	25.369	-0.037	-0.037	0.000	0.000	0.000	0.000
269	A	577	PHE	0	0.015	0.007	24.078	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	578	VAL	0	0.009	0.010	20.687	-0.035	-0.035	0.000	0.000	0.000	0.000
271	A	579	CYS	0	-0.044	-0.024	23.345	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	580	ALA	0	-0.009	-0.009	26.724	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	581	ALA	0	0.035	0.021	22.659	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	582	PHE	0	-0.036	-0.023	23.698	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	583	LEU	0	-0.029	-0.014	24.891	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	584	ILE	0	-0.010	-0.006	27.149	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	585	LYS	1	0.894	0.960	20.066	0.348	0.348	0.000	0.000	0.000	0.000
278	A	586	TRP	0	0.007	-0.010	24.671	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	587	SER	0	-0.038	-0.038	28.869	0.004	0.004	0.000	0.000	0.000	0.000
280	A	588	ASP	-1	-0.885	-0.954	30.279	-0.180	-0.180	0.000	0.000	0.000	0.000
281	A	589	GLN	0	-0.058	-0.036	29.926	0.000	0.000	0.000	0.000	0.000	0.000
282	A	590	LEU	0	0.000	-0.015	31.668	0.010	0.010	0.000	0.000	0.000	0.000
283	A	591	MET	0	-0.026	-0.006	35.046	0.015	0.015	0.000	0.000	0.000	0.000
284	A	592	GLU	-1	-0.993	-0.976	37.158	-0.124	-0.124	0.000	0.000	0.000	0.000
285	A	593	MET	0	-0.075	-0.012	34.178	0.000	0.000	0.000	0.000	0.000	0.000
286	A	594	ASP	-1	-0.743	-0.872	39.819	-0.065	-0.065	0.000	0.000	0.000	0.000
287	A	595	PHE	0	-0.046	-0.021	41.001	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	596	GLN	0	-0.083	-0.049	41.183	0.004	0.004	0.000	0.000	0.000	0.000
289	A	597	GLU	-1	-0.876	-0.925	39.105	-0.110	-0.110	0.000	0.000	0.000	0.000
290	A	598	THR	0	0.008	-0.004	36.416	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	599	ILE	0	-0.031	-0.021	36.137	0.000	0.000	0.000	0.000	0.000	0.000
292	A	600	THR	0	-0.052	-0.040	36.565	0.002	0.002	0.000	0.000	0.000	0.000
293	A	601	PHE	0	0.011	0.006	29.616	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	602	LEU	0	-0.019	-0.017	31.470	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	603	GLN	0	-0.086	-0.040	32.242	0.009	0.009	0.000	0.000	0.000	0.000
296	A	604	ASN	0	-0.112	-0.057	31.843	0.006	0.006	0.000	0.000	0.000	0.000
297	A	605	PRO	0	0.050	0.039	27.316	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	606	PRO	0	0.018	0.029	27.144	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	607	THR	0	-0.015	-0.058	23.230	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	608	LYS	1	0.828	0.911	22.555	0.207	0.207	0.000	0.000	0.000	0.000
301	A	609	ASP	-1	-0.887	-0.955	21.783	-0.388	-0.388	0.000	0.000	0.000	0.000
302	A	610	TRP	0	-0.051	-0.006	18.486	-0.069	-0.069	0.000	0.000	0.000	0.000
303	A	611	THR	0	-0.027	-0.022	14.314	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	612	GLU	-1	-0.827	-0.909	8.908	-0.409	-0.409	0.000	0.000	0.000	0.000
305	A	613	THR	0	0.008	-0.017	11.360	0.026	0.026	0.000	0.000	0.000	0.000
306	A	614	ASP	-1	-0.834	-0.887	12.776	-0.561	-0.561	0.000	0.000	0.000	0.000
307	A	615	ILE	0	-0.008	-0.007	14.231	0.129	0.129	0.000	0.000	0.000	0.000
308	A	616	GLU	-1	-0.927	-0.943	9.750	-0.262	-0.262	0.000	0.000	0.000	0.000
309	A	617	MET	0	0.054	0.042	12.953	0.159	0.159	0.000	0.000	0.000	0.000
310	A	618	LEU	0	0.004	0.014	15.551	0.083	0.083	0.000	0.000	0.000	0.000
311	A	619	LEU	0	-0.047	-0.025	14.304	0.090	0.090	0.000	0.000	0.000	0.000
312	A	620	SER	0	-0.002	-0.042	12.969	0.176	0.176	0.000	0.000	0.000	0.000
313	A	621	GLU	-1	-0.926	-0.952	15.947	-0.099	-0.099	0.000	0.000	0.000	0.000
314	A	622	ALA	0	0.024	0.015	19.388	0.036	0.036	0.000	0.000	0.000	0.000
315	A	623	PHE	0	-0.021	-0.013	16.958	0.038	0.038	0.000	0.000	0.000	0.000
316	A	624	ILE	0	-0.007	0.009	16.977	0.030	0.030	0.000	0.000	0.000	0.000
317	A	625	TRP	0	-0.010	-0.015	20.502	0.025	0.025	0.000	0.000	0.000	0.000
318	A	626	GLN	0	-0.044	-0.032	21.513	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	627	SER	0	-0.072	-0.059	20.596	0.035	0.035	0.000	0.000	0.000	0.000
320	A	628	LEU	0	-0.051	-0.015	23.125	0.000	0.000	0.000	0.000	0.000	0.000
321	A	629	TYR	0	-0.046	-0.009	25.698	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	630	LYS	1	0.780	0.884	23.571	-0.380	-0.380	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:249:ASN)