FMO DATABASE

FMODB ID: QYQ8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5500626.432804
FMO2-HF: Nuclear repulsion	5366174.393534
FMO2-HF: Total energy	-134452.03927
FMO2-MP2: Total energy	-134846.686525

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.
-14.829	-11.046	0.01	-1.659	-2.134	0.009

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 : -0.001 / q_NPA : -0.001

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	0.102	0.042	3.802	-0.122	2.158	-0.016	-1.144	-1.119	0.006
4	A	252	ILE	0	0.040	0.014	6.615	0.957	0.957	0.000	0.000	0.000	0.000
5	A	253	GLN	0	0.037	0.021	3.565	-0.069	0.163	0.007	-0.053	-0.186	0.000
6	A	254	ARG	1	0.855	0.914	3.346	-8.000	-6.943	0.020	-0.408	-0.670	0.003
7	A	255	ILE	0	0.029	0.013	5.503	0.406	0.406	0.000	0.000	0.000	0.000
8	A	256	SER	0	0.025	0.016	8.346	0.131	0.131	0.000	0.000	0.000	0.000
9	A	257	LYS	1	0.938	0.969	4.016	-10.187	-9.973	-0.001	-0.054	-0.159	0.000
10	A	258	PHE	0	0.058	0.020	7.607	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	259	ASP	-1	-0.796	-0.875	10.903	0.488	0.488	0.000	0.000	0.000	0.000
12	A	260	ASN	0	-0.057	-0.029	11.615	-0.267	-0.267	0.000	0.000	0.000	0.000
13	A	261	ILE	0	-0.051	-0.005	10.265	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	262	LEU	0	-0.062	-0.046	14.248	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	263	LYS	1	0.813	0.891	15.986	-0.726	-0.726	0.000	0.000	0.000	0.000
16	A	264	ASP	-1	-0.931	-0.948	18.591	0.509	0.509	0.000	0.000	0.000	0.000
17	A	265	LYS	1	1.044	1.020	17.290	-0.971	-0.971	0.000	0.000	0.000	0.000
18	A	266	THR	0	-0.035	0.002	21.127	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	267	ILE	0	-0.055	-0.038	23.139	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	268	ILE	0	0.030	0.022	17.369	0.037	0.037	0.000	0.000	0.000	0.000
21	A	269	ASN	0	-0.051	-0.040	16.768	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	270	GLN	0	0.053	0.011	16.443	0.198	0.198	0.000	0.000	0.000	0.000
23	A	271	GLN	0	0.000	0.003	16.477	0.109	0.109	0.000	0.000	0.000	0.000
24	A	272	ASP	-1	-0.834	-0.910	12.710	1.585	1.585	0.000	0.000	0.000	0.000
25	A	273	LEU	0	-0.007	-0.011	11.760	0.401	0.401	0.000	0.000	0.000	0.000
26	A	274	ARG	1	0.893	0.961	12.332	-0.725	-0.725	0.000	0.000	0.000	0.000
27	A	275	GLN	0	-0.017	0.000	9.903	0.450	0.450	0.000	0.000	0.000	0.000
28	A	276	ILE	0	-0.037	-0.020	5.832	0.718	0.718	0.000	0.000	0.000	0.000
29	A	277	SER	0	0.005	-0.034	8.033	0.495	0.495	0.000	0.000	0.000	0.000
30	A	278	TRP	0	0.005	0.009	10.695	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	279	ASN	0	-0.063	-0.023	6.609	-0.535	-0.535	0.000	0.000	0.000	0.000
32	A	280	GLY	0	0.043	0.047	7.704	0.003	0.003	0.000	0.000	0.000	0.000
33	A	281	ILE	0	-0.073	-0.036	8.553	0.846	0.846	0.000	0.000	0.000	0.000
34	A	282	PRO	0	-0.019	-0.002	8.001	-0.391	-0.391	0.000	0.000	0.000	0.000
35	A	283	LYS	1	0.865	0.899	10.358	0.193	0.193	0.000	0.000	0.000	0.000
36	A	284	ILE	0	0.002	0.001	12.960	0.001	0.001	0.000	0.000	0.000	0.000
37	A	285	HIS	0	-0.029	-0.036	11.890	0.072	0.072	0.000	0.000	0.000	0.000
38	A	286	ARG	1	0.825	0.897	12.681	-0.595	-0.595	0.000	0.000	0.000	0.000
39	A	287	PRO	0	0.041	0.042	16.192	0.031	0.031	0.000	0.000	0.000	0.000
40	A	288	VAL	0	0.039	0.006	18.347	0.007	0.007	0.000	0.000	0.000	0.000
41	A	289	VAL	0	0.009	-0.004	13.842	0.000	0.000	0.000	0.000	0.000	0.000
42	A	290	TRP	0	-0.008	-0.012	15.975	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	291	LYS	1	0.818	0.920	19.140	-0.424	-0.424	0.000	0.000	0.000	0.000
44	A	292	LEU	0	-0.035	-0.010	18.225	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	293	LEU	0	-0.031	-0.004	14.990	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	294	ILE	0	0.000	0.013	19.582	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	295	GLY	0	-0.014	-0.002	22.885	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	296	TYR	0	-0.092	-0.061	24.538	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	297	LEU	0	-0.007	-0.011	22.226	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	298	PRO	0	-0.010	-0.001	24.210	0.039	0.039	0.000	0.000	0.000	0.000
51	A	299	VAL	0	0.108	0.044	21.143	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	300	ASN	0	-0.030	-0.001	23.211	0.017	0.017	0.000	0.000	0.000	0.000
53	A	301	THR	0	0.088	0.006	22.813	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	302	LYS	1	0.908	0.958	25.611	-0.421	-0.421	0.000	0.000	0.000	0.000
55	A	303	ARG	1	0.897	0.942	28.637	-0.362	-0.362	0.000	0.000	0.000	0.000
56	A	304	GLN	0	-0.007	-0.008	22.723	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	305	GLU	-1	-0.878	-0.925	28.522	0.228	0.228	0.000	0.000	0.000	0.000
58	A	306	GLY	0	0.054	0.020	31.104	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	307	PHE	0	-0.094	-0.054	29.229	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	308	LEU	0	0.063	0.023	27.253	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	309	GLN	0	0.031	0.029	31.619	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	310	ARG	1	0.930	0.962	34.127	-0.269	-0.269	0.000	0.000	0.000	0.000
63	A	311	LYS	1	0.810	0.913	31.957	-0.265	-0.265	0.000	0.000	0.000	0.000
64	A	312	ARG	1	0.839	0.893	28.229	-0.273	-0.273	0.000	0.000	0.000	0.000
65	A	313	LYS	1	0.891	0.940	35.247	-0.167	-0.167	0.000	0.000	0.000	0.000
66	A	314	GLU	-1	-0.787	-0.874	37.540	0.205	0.205	0.000	0.000	0.000	0.000
67	A	315	TYR	0	-0.037	-0.017	35.891	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	316	ARG	1	0.827	0.878	35.708	-0.173	-0.173	0.000	0.000	0.000	0.000
69	A	317	ASP	-1	-0.828	-0.896	40.492	0.132	0.132	0.000	0.000	0.000	0.000
70	A	318	SER	0	-0.019	-0.021	40.759	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	319	LEU	0	-0.003	0.000	39.895	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	320	LYS	1	0.859	0.918	42.782	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	321	HIS	0	-0.059	-0.018	45.788	0.000	0.000	0.000	0.000	0.000	0.000
74	A	322	THR	0	-0.011	0.000	43.677	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	323	PHE	0	-0.020	-0.019	43.283	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	324	SER	0	-0.056	-0.031	48.423	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	325	ASP	-1	-0.880	-0.915	51.052	0.095	0.095	0.000	0.000	0.000	0.000
78	A	326	GLN	0	-0.046	-0.032	48.508	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	327	HIS	0	-0.011	-0.017	53.330	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	328	SER	0	0.028	0.030	50.953	0.000	0.000	0.000	0.000	0.000	0.000
81	A	329	ARG	1	0.896	0.954	50.228	-0.094	-0.094	0.000	0.000	0.000	0.000
82	A	330	ASP	-1	-0.756	-0.893	48.157	0.101	0.101	0.000	0.000	0.000	0.000
83	A	331	ILE	0	0.047	0.010	48.057	0.001	0.001	0.000	0.000	0.000	0.000
84	A	332	PRO	0	-0.010	-0.017	48.818	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	333	THR	0	0.037	0.025	43.727	0.000	0.000	0.000	0.000	0.000	0.000
86	A	334	TRP	0	0.009	0.011	42.960	0.005	0.005	0.000	0.000	0.000	0.000
87	A	335	HIS	1	0.827	0.879	44.586	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	336	GLN	0	-0.008	0.010	43.673	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	337	ILE	0	-0.016	0.001	39.153	0.000	0.000	0.000	0.000	0.000	0.000
90	A	338	GLU	-1	-0.839	-0.896	40.812	0.065	0.065	0.000	0.000	0.000	0.000
91	A	339	ILE	0	-0.039	-0.017	42.704	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	340	ASP	-1	-0.747	-0.831	38.291	0.083	0.083	0.000	0.000	0.000	0.000
93	A	341	ILE	0	-0.005	0.014	35.936	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	342	PRO	0	-0.050	-0.025	36.838	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	343	ARG	1	0.831	0.900	38.058	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	344	THR	0	0.000	0.011	32.037	0.003	0.003	0.000	0.000	0.000	0.000
97	A	345	ASN	0	-0.034	-0.013	28.435	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	346	PRO	0	0.023	0.009	31.640	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	347	HIS	0	0.007	0.012	27.350	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	348	ILE	0	-0.036	-0.010	26.179	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	349	PRO	0	0.058	0.021	29.271	0.011	0.011	0.000	0.000	0.000	0.000
102	A	350	LEU	0	-0.016	0.011	27.031	0.008	0.008	0.000	0.000	0.000	0.000
103	A	351	TYR	0	-0.016	-0.043	26.543	0.018	0.018	0.000	0.000	0.000	0.000
104	A	352	GLN	0	-0.010	-0.012	32.757	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	353	PHE	0	-0.014	0.024	31.462	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	354	LYS	1	0.941	0.943	36.208	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	355	SER	0	-0.029	-0.024	35.430	0.008	0.008	0.000	0.000	0.000	0.000
108	A	356	VAL	0	0.045	0.025	31.801	0.012	0.012	0.000	0.000	0.000	0.000
109	A	357	GLN	0	0.021	0.016	34.395	0.009	0.009	0.000	0.000	0.000	0.000
110	A	358	ASN	0	-0.005	-0.016	37.068	0.005	0.005	0.000	0.000	0.000	0.000
111	A	359	SER	0	-0.019	-0.027	33.998	0.003	0.003	0.000	0.000	0.000	0.000
112	A	360	LEU	0	-0.001	-0.008	30.996	0.012	0.012	0.000	0.000	0.000	0.000
113	A	361	GLN	0	-0.018	-0.002	35.022	0.006	0.006	0.000	0.000	0.000	0.000
114	A	362	ARG	1	0.843	0.887	37.487	-0.112	-0.112	0.000	0.000	0.000	0.000
115	A	363	ILE	0	-0.027	0.001	31.950	0.006	0.006	0.000	0.000	0.000	0.000
116	A	364	LEU	0	0.003	-0.003	33.948	0.008	0.008	0.000	0.000	0.000	0.000
117	A	365	TYR	0	-0.011	-0.006	37.007	0.000	0.000	0.000	0.000	0.000	0.000
118	A	366	LEU	0	0.015	0.011	37.698	0.000	0.000	0.000	0.000	0.000	0.000
119	A	367	TRP	0	-0.028	-0.007	34.163	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	368	ALA	0	0.024	0.004	37.961	0.002	0.002	0.000	0.000	0.000	0.000
121	A	369	ILE	0	-0.015	0.006	40.709	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	370	ARG	1	0.823	0.903	38.812	-0.187	-0.187	0.000	0.000	0.000	0.000
123	A	371	HIS	1	0.817	0.915	36.563	-0.191	-0.191	0.000	0.000	0.000	0.000
124	A	372	PRO	0	0.077	0.038	41.309	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	373	ALA	0	-0.042	-0.013	42.415	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	374	SER	0	-0.046	-0.036	39.628	0.002	0.002	0.000	0.000	0.000	0.000
127	A	375	GLY	0	0.003	0.016	41.783	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	376	TYR	0	-0.043	-0.071	36.973	0.013	0.013	0.000	0.000	0.000	0.000
129	A	377	VAL	0	-0.009	0.001	37.985	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	378	GLN	0	-0.023	-0.023	37.222	0.005	0.005	0.000	0.000	0.000	0.000
131	A	379	GLY	0	0.087	0.039	33.773	0.002	0.002	0.000	0.000	0.000	0.000
132	A	380	ILE	0	-0.015	-0.011	32.251	0.014	0.014	0.000	0.000	0.000	0.000
133	A	381	ASN	0	-0.020	-0.030	32.359	0.016	0.016	0.000	0.000	0.000	0.000
134	A	382	ASP	-1	-0.766	-0.858	29.713	0.121	0.121	0.000	0.000	0.000	0.000
135	A	383	LEU	0	0.029	0.005	27.331	0.013	0.013	0.000	0.000	0.000	0.000
136	A	384	VAL	0	0.003	0.006	27.362	0.026	0.026	0.000	0.000	0.000	0.000
137	A	385	THR	0	-0.024	-0.027	27.607	0.009	0.009	0.000	0.000	0.000	0.000
138	A	386	PRO	0	0.034	0.037	22.248	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	387	PHE	0	-0.009	0.003	22.764	0.024	0.024	0.000	0.000	0.000	0.000
140	A	388	PHE	0	0.025	0.011	24.514	0.005	0.005	0.000	0.000	0.000	0.000
141	A	389	GLH	0	-0.001	-0.029	22.910	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	390	THR	0	0.011	-0.006	18.843	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	391	PHE	0	-0.049	-0.042	21.471	0.019	0.019	0.000	0.000	0.000	0.000
144	A	392	LEU	0	0.048	0.024	23.701	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	393	THR	0	-0.103	-0.057	19.893	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	394	GLU	-1	-0.868	-0.937	21.782	0.363	0.363	0.000	0.000	0.000	0.000
147	A	395	TYR	0	-0.031	-0.022	22.691	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	396	LEU	0	-0.013	0.021	23.325	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	397	PRO	0	0.003	0.000	23.055	0.019	0.019	0.000	0.000	0.000	0.000
150	A	398	PRO	0	0.063	0.010	17.841	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	399	SER	0	-0.067	-0.039	18.732	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	400	GLN	0	0.049	0.020	20.283	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	401	ILE	0	0.008	0.015	17.459	0.011	0.011	0.000	0.000	0.000	0.000
154	A	402	ASP	-1	-0.822	-0.891	17.323	-0.166	-0.166	0.000	0.000	0.000	0.000
155	A	403	ASP	-1	-0.853	-0.913	20.213	-0.116	-0.116	0.000	0.000	0.000	0.000
156	A	404	VAL	0	-0.014	-0.020	22.125	0.009	0.009	0.000	0.000	0.000	0.000
157	A	405	GLU	-1	-0.825	-0.892	23.782	0.053	0.053	0.000	0.000	0.000	0.000
158	A	406	ILE	0	-0.014	-0.014	26.245	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	407	LYS	1	0.825	0.916	25.701	0.040	0.040	0.000	0.000	0.000	0.000
160	A	408	ASP	-1	-0.746	-0.825	30.061	0.064	0.064	0.000	0.000	0.000	0.000
161	A	409	PRO	0	0.055	0.023	29.989	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	410	SER	0	-0.071	-0.058	31.804	0.002	0.002	0.000	0.000	0.000	0.000
163	A	411	THR	0	-0.088	-0.063	33.076	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	412	TYR	0	-0.030	-0.016	26.989	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	413	MET	0	-0.067	-0.009	29.821	0.014	0.014	0.000	0.000	0.000	0.000
166	A	414	VAL	0	0.026	0.017	32.937	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	415	ASP	-1	-0.846	-0.943	35.431	0.094	0.094	0.000	0.000	0.000	0.000
168	A	416	GLU	-1	-0.888	-0.929	36.134	0.145	0.145	0.000	0.000	0.000	0.000
169	A	417	GLN	0	0.028	0.008	31.231	0.003	0.003	0.000	0.000	0.000	0.000
170	A	418	ILE	0	0.043	0.030	32.126	0.017	0.017	0.000	0.000	0.000	0.000
171	A	419	THR	0	-0.026	-0.012	33.414	0.008	0.008	0.000	0.000	0.000	0.000
172	A	420	ASP	-1	-0.789	-0.883	31.369	0.209	0.209	0.000	0.000	0.000	0.000
173	A	421	LEU	0	-0.010	0.012	27.429	0.023	0.023	0.000	0.000	0.000	0.000
174	A	422	GLU	-1	-0.739	-0.800	29.967	0.152	0.152	0.000	0.000	0.000	0.000
175	A	423	ALA	0	0.003	0.006	32.452	0.010	0.010	0.000	0.000	0.000	0.000
176	A	424	ASP	-1	-0.781	-0.859	27.302	0.329	0.329	0.000	0.000	0.000	0.000
177	A	425	THR	0	0.017	-0.007	27.954	0.025	0.025	0.000	0.000	0.000	0.000
178	A	426	PHE	0	0.024	0.002	28.989	0.010	0.010	0.000	0.000	0.000	0.000
179	A	427	TRP	0	-0.019	-0.015	30.383	0.004	0.004	0.000	0.000	0.000	0.000
180	A	428	CYS	0	-0.043	-0.010	25.802	0.028	0.028	0.000	0.000	0.000	0.000
181	A	429	LEU	0	0.034	0.024	27.721	0.014	0.014	0.000	0.000	0.000	0.000
182	A	430	THR	0	-0.068	-0.058	29.530	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	431	LYS	1	0.839	0.913	27.391	-0.348	-0.348	0.000	0.000	0.000	0.000
184	A	432	LEU	0	-0.001	0.011	24.625	0.011	0.011	0.000	0.000	0.000	0.000
185	A	433	LEU	0	0.015	-0.006	27.737	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	434	GLU	-1	-0.882	-0.924	31.094	0.286	0.286	0.000	0.000	0.000	0.000
187	A	435	GLN	0	-0.033	-0.018	24.523	0.001	0.001	0.000	0.000	0.000	0.000
188	A	436	ILE	0	-0.050	-0.020	28.845	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	437	THR	0	0.053	0.033	31.828	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	438	ASP	-1	-0.777	-0.861	35.191	0.188	0.188	0.000	0.000	0.000	0.000
191	A	439	ASN	0	0.001	0.004	31.575	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	440	TYR	0	0.031	-0.017	31.956	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	441	ILE	0	-0.059	0.021	37.585	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	442	HIS	0	0.076	0.020	40.858	0.000	0.000	0.000	0.000	0.000	0.000
195	A	443	GLY	0	-0.007	0.001	43.850	0.001	0.001	0.000	0.000	0.000	0.000
196	A	444	GLN	0	-0.065	-0.042	36.822	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	445	PRO	0	0.010	-0.001	39.343	0.000	0.000	0.000	0.000	0.000	0.000
198	A	446	GLY	0	0.024	0.006	36.129	0.001	0.001	0.000	0.000	0.000	0.000
199	A	447	ILE	0	-0.011	-0.003	33.660	0.009	0.009	0.000	0.000	0.000	0.000
200	A	448	LEU	0	0.017	0.009	35.976	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	449	ARG	1	0.751	0.845	34.168	-0.208	-0.208	0.000	0.000	0.000	0.000
202	A	450	GLN	0	-0.020	-0.013	29.469	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	451	VAL	0	0.046	0.019	33.522	0.000	0.000	0.000	0.000	0.000	0.000
204	A	452	LYS	1	0.932	0.967	35.478	-0.127	-0.127	0.000	0.000	0.000	0.000
205	A	453	ASN	0	-0.023	-0.016	32.743	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	454	LEU	0	0.019	0.022	29.888	0.002	0.002	0.000	0.000	0.000	0.000
207	A	455	SER	0	0.013	0.012	32.774	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	456	GLN	0	-0.058	-0.043	35.977	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	457	LEU	0	-0.027	-0.009	28.345	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	458	VAL	0	0.073	0.017	31.531	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	459	LYS	1	0.884	0.964	33.385	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	460	ARG	1	0.847	0.924	33.528	-0.158	-0.158	0.000	0.000	0.000	0.000
213	A	461	ILE	0	-0.045	-0.017	29.031	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	462	ASP	-1	-0.762	-0.848	31.962	0.037	0.037	0.000	0.000	0.000	0.000
215	A	463	ALA	0	0.000	-0.005	33.953	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	464	ASP	-1	-0.890	-0.939	36.871	0.025	0.025	0.000	0.000	0.000	0.000
217	A	465	LEU	0	0.062	0.034	32.636	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	466	TYR	0	-0.064	-0.035	36.563	0.001	0.001	0.000	0.000	0.000	0.000
219	A	467	ASN	0	-0.016	-0.035	38.340	0.003	0.003	0.000	0.000	0.000	0.000
220	A	468	HIS	0	0.039	0.044	38.470	0.001	0.001	0.000	0.000	0.000	0.000
221	A	469	PHE	0	0.026	0.002	34.733	0.001	0.001	0.000	0.000	0.000	0.000
222	A	470	GLN	0	-0.069	-0.025	40.649	0.001	0.001	0.000	0.000	0.000	0.000
223	A	471	ASN	0	-0.089	-0.052	43.905	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	472	GLU	-1	-0.853	-0.918	42.428	0.006	0.006	0.000	0.000	0.000	0.000
225	A	473	HIS	1	0.797	0.903	44.577	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	474	VAL	0	0.012	0.014	38.376	0.002	0.002	0.000	0.000	0.000	0.000
227	A	475	GLU	-1	-0.932	-0.977	41.125	0.066	0.066	0.000	0.000	0.000	0.000
228	A	476	PHE	0	0.073	0.006	34.148	0.002	0.002	0.000	0.000	0.000	0.000
229	A	477	ILE	0	-0.036	-0.020	36.671	0.006	0.006	0.000	0.000	0.000	0.000
230	A	478	GLN	0	0.019	0.014	38.236	0.000	0.000	0.000	0.000	0.000	0.000
231	A	479	PHE	0	0.067	0.039	32.267	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	480	ALA	0	0.011	0.016	32.802	0.007	0.007	0.000	0.000	0.000	0.000
233	A	481	PHE	0	-0.007	0.000	33.233	0.017	0.017	0.000	0.000	0.000	0.000
234	A	482	ARG	1	0.791	0.848	31.095	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	483	TRP	0	0.039	0.025	29.084	0.024	0.024	0.000	0.000	0.000	0.000
236	A	484	MET	0	-0.026	-0.011	29.051	0.022	0.022	0.000	0.000	0.000	0.000
237	A	485	ASN	0	-0.031	-0.021	30.745	0.022	0.022	0.000	0.000	0.000	0.000
238	A	486	CYS	0	-0.045	-0.027	29.786	0.004	0.004	0.000	0.000	0.000	0.000
239	A	487	LEU	0	-0.007	-0.006	25.452	0.011	0.011	0.000	0.000	0.000	0.000
240	A	488	LEU	0	-0.003	-0.016	24.051	0.018	0.018	0.000	0.000	0.000	0.000
241	A	489	MET	0	-0.046	-0.008	24.610	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	490	ARG	1	0.806	0.893	26.018	-0.111	-0.111	0.000	0.000	0.000	0.000
243	A	491	GLU	-1	-0.752	-0.838	26.007	0.072	0.072	0.000	0.000	0.000	0.000
244	A	492	PHE	0	0.007	0.019	21.547	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	493	GLN	0	0.063	0.043	21.475	0.004	0.004	0.000	0.000	0.000	0.000
246	A	494	MET	0	0.070	0.025	21.569	0.036	0.036	0.000	0.000	0.000	0.000
247	A	495	GLY	0	0.001	0.007	18.602	0.042	0.042	0.000	0.000	0.000	0.000
248	A	496	THR	0	0.019	0.004	17.075	0.034	0.034	0.000	0.000	0.000	0.000
249	A	497	VAL	0	0.031	0.020	17.800	0.074	0.074	0.000	0.000	0.000	0.000
250	A	498	ILE	0	-0.020	-0.018	16.479	0.077	0.077	0.000	0.000	0.000	0.000
251	A	499	ARG	1	0.809	0.886	10.056	-0.813	-0.813	0.000	0.000	0.000	0.000
252	A	500	MET	0	0.007	0.005	14.568	0.148	0.148	0.000	0.000	0.000	0.000
253	A	501	TRP	0	0.033	-0.001	16.949	0.086	0.086	0.000	0.000	0.000	0.000
254	A	502	ASP	-1	-0.705	-0.801	12.604	1.013	1.013	0.000	0.000	0.000	0.000
255	A	503	THR	0	0.008	0.015	12.923	0.097	0.097	0.000	0.000	0.000	0.000
256	A	504	TYR	0	0.023	-0.002	15.085	0.005	0.005	0.000	0.000	0.000	0.000
257	A	505	LEU	0	-0.013	0.004	17.775	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	506	SER	0	-0.029	-0.036	14.074	0.076	0.076	0.000	0.000	0.000	0.000
259	A	507	GLU	-1	-0.825	-0.900	16.155	0.848	0.848	0.000	0.000	0.000	0.000
260	A	508	THR	0	-0.103	-0.057	17.982	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	509	SER	0	-0.106	-0.049	18.898	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	570	SER	0	0.048	0.013	23.093	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	571	LEU	0	0.047	0.027	23.739	0.005	0.005	0.000	0.000	0.000	0.000
264	A	572	ASN	0	0.021	-0.020	25.457	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	573	GLU	-1	-0.847	-0.889	26.163	0.384	0.384	0.000	0.000	0.000	0.000
266	A	574	PHE	0	0.070	0.028	17.959	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	575	HIS	0	0.042	0.033	23.555	0.015	0.015	0.000	0.000	0.000	0.000
268	A	576	VAL	0	-0.009	-0.003	25.086	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	577	PHE	0	0.024	0.010	23.750	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	578	VAL	0	0.016	0.018	20.545	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	579	CYS	0	-0.066	-0.032	23.238	-0.041	-0.041	0.000	0.000	0.000	0.000
272	A	580	ALA	0	0.001	-0.005	26.632	-0.029	-0.029	0.000	0.000	0.000	0.000
273	A	581	ALA	0	0.034	0.021	22.641	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	582	PHE	0	-0.032	-0.022	23.557	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	583	LEU	0	-0.031	-0.025	24.909	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	584	ILE	0	-0.005	-0.005	27.010	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	585	LYS	1	0.927	0.992	20.284	0.027	0.027	0.000	0.000	0.000	0.000
278	A	586	TRP	0	-0.016	-0.024	24.882	-0.034	-0.034	0.000	0.000	0.000	0.000
279	A	587	SER	0	-0.039	-0.034	28.988	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	588	ASP	-1	-0.875	-0.942	29.954	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	589	GLN	0	-0.049	-0.038	29.435	0.000	0.000	0.000	0.000	0.000	0.000
282	A	590	LEU	0	0.008	-0.016	31.953	0.002	0.002	0.000	0.000	0.000	0.000
283	A	591	MET	0	-0.027	-0.002	34.942	0.007	0.007	0.000	0.000	0.000	0.000
284	A	592	GLU	-1	-0.986	-0.974	36.968	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	593	MET	0	-0.098	-0.022	33.851	0.000	0.000	0.000	0.000	0.000	0.000
286	A	594	ASP	-1	-0.793	-0.895	39.508	0.005	0.005	0.000	0.000	0.000	0.000
287	A	595	PHE	0	-0.053	-0.030	41.087	0.002	0.002	0.000	0.000	0.000	0.000
288	A	596	GLN	0	-0.022	-0.022	41.175	0.004	0.004	0.000	0.000	0.000	0.000
289	A	597	GLU	-1	-0.880	-0.927	39.074	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	598	THR	0	0.017	0.000	36.399	0.000	0.000	0.000	0.000	0.000	0.000
291	A	599	ILE	0	-0.054	-0.029	36.177	0.006	0.006	0.000	0.000	0.000	0.000
292	A	600	THR	0	-0.041	-0.033	36.482	0.004	0.004	0.000	0.000	0.000	0.000
293	A	601	PHE	0	0.020	0.014	29.665	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	602	LEU	0	-0.001	-0.007	31.404	0.002	0.002	0.000	0.000	0.000	0.000
295	A	603	GLN	0	-0.098	-0.038	31.810	0.009	0.009	0.000	0.000	0.000	0.000
296	A	604	ASN	0	-0.118	-0.064	31.370	0.003	0.003	0.000	0.000	0.000	0.000
297	A	605	PRO	0	0.061	0.050	27.124	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	606	PRO	0	0.002	0.021	27.012	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	607	THR	0	-0.023	-0.051	22.842	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	608	LYS	1	0.845	0.919	22.477	0.069	0.069	0.000	0.000	0.000	0.000
301	A	609	ASP	-1	-0.904	-0.960	21.627	-0.200	-0.200	0.000	0.000	0.000	0.000
302	A	610	TRP	0	-0.026	0.005	18.568	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	611	THR	0	-0.039	-0.044	14.391	-0.052	-0.052	0.000	0.000	0.000	0.000
304	A	612	GLU	-1	-0.831	-0.918	8.936	0.579	0.579	0.000	0.000	0.000	0.000
305	A	613	THR	0	0.012	-0.006	11.282	0.080	0.080	0.000	0.000	0.000	0.000
306	A	614	ASP	-1	-0.833	-0.883	12.502	-0.168	-0.168	0.000	0.000	0.000	0.000
307	A	615	ILE	0	-0.018	-0.011	14.311	0.079	0.079	0.000	0.000	0.000	0.000
308	A	616	GLU	-1	-0.965	-0.983	9.799	0.672	0.672	0.000	0.000	0.000	0.000
309	A	617	MET	0	0.032	0.019	13.061	0.096	0.096	0.000	0.000	0.000	0.000
310	A	618	LEU	0	-0.009	0.010	15.331	0.045	0.045	0.000	0.000	0.000	0.000
311	A	619	LEU	0	-0.032	-0.026	14.483	0.036	0.036	0.000	0.000	0.000	0.000
312	A	620	SER	0	0.005	0.007	13.354	0.040	0.040	0.000	0.000	0.000	0.000
313	A	621	GLU	-1	-0.905	-0.950	15.607	0.144	0.144	0.000	0.000	0.000	0.000
314	A	622	ALA	0	0.025	0.011	19.178	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	623	PHE	0	-0.037	-0.017	16.751	0.009	0.009	0.000	0.000	0.000	0.000
316	A	624	ILE	0	0.004	0.014	16.984	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	625	TRP	0	-0.003	-0.011	20.207	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	626	GLN	0	-0.058	-0.038	20.894	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	627	SER	0	-0.062	-0.054	20.331	0.006	0.006	0.000	0.000	0.000	0.000
320	A	628	LEU	0	-0.065	-0.022	22.986	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	629	TYR	0	-0.054	-0.019	25.663	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	630	LYS	1	0.804	0.905	23.453	-0.474	-0.474	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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