FMO DATABASE

FMODB ID: R9R18

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	OptH
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	-5499420.623841
FMO2-HF: Nuclear repulsion	5364969.966455
FMO2-HF: Total energy	-134450.657387
FMO2-MP2: Total energy	-134845.378196

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.
-1.868	1.329	-0.008	-1.344	-1.846	0.006

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 : -0.008 / q_NPA : -0.007

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	0.101	0.043	3.802	-1.137	1.336	-0.019	-1.210	-1.244	0.006
4	A	252	ILE	0	0.040	0.014	6.617	0.694	0.694	0.000	0.000	0.000	0.000
5	A	253	GLN	0	0.039	0.022	3.613	-0.168	0.093	0.009	-0.064	-0.207	0.000
6	A	254	ARG	1	0.832	0.904	3.602	-1.846	-1.508	0.003	-0.059	-0.282	0.000
7	A	255	ILE	0	0.013	0.010	5.467	0.630	0.630	0.000	0.000	0.000	0.000
8	A	256	SER	0	0.040	0.030	8.321	0.317	0.317	0.000	0.000	0.000	0.000
9	A	257	LYS	1	0.904	0.947	4.481	-4.175	-4.050	-0.001	-0.011	-0.113	0.000
10	A	258	PHE	0	0.043	0.013	7.538	0.125	0.125	0.000	0.000	0.000	0.000
11	A	259	ASP	-1	-0.796	-0.902	11.309	-0.143	-0.143	0.000	0.000	0.000	0.000
12	A	260	ASN	0	-0.013	-0.006	11.546	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	261	ILE	0	-0.051	-0.002	11.571	0.023	0.023	0.000	0.000	0.000	0.000
14	A	262	LEU	0	-0.075	-0.055	14.935	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	263	LYS	1	0.832	0.910	16.121	0.008	0.008	0.000	0.000	0.000	0.000
16	A	264	ASP	-1	-0.932	-0.947	18.601	0.120	0.120	0.000	0.000	0.000	0.000
17	A	265	LYS	1	1.049	1.026	18.699	-0.407	-0.407	0.000	0.000	0.000	0.000
18	A	266	THR	0	-0.038	-0.004	21.636	0.004	0.004	0.000	0.000	0.000	0.000
19	A	267	ILE	0	-0.055	-0.043	24.177	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	268	ILE	0	0.036	0.023	18.506	0.023	0.023	0.000	0.000	0.000	0.000
21	A	269	ASN	0	-0.005	0.002	17.702	0.018	0.018	0.000	0.000	0.000	0.000
22	A	270	GLN	0	0.076	0.025	17.716	0.093	0.093	0.000	0.000	0.000	0.000
23	A	271	GLN	0	-0.003	0.000	17.527	0.093	0.093	0.000	0.000	0.000	0.000
24	A	272	ASP	-1	-0.863	-0.935	13.790	0.979	0.979	0.000	0.000	0.000	0.000
25	A	273	LEU	0	-0.031	-0.021	12.898	0.207	0.207	0.000	0.000	0.000	0.000
26	A	274	ARG	1	0.915	0.972	13.384	-0.605	-0.605	0.000	0.000	0.000	0.000
27	A	275	GLN	0	0.003	0.011	10.210	0.095	0.095	0.000	0.000	0.000	0.000
28	A	276	ILE	0	-0.063	-0.028	6.975	0.550	0.550	0.000	0.000	0.000	0.000
29	A	277	SER	0	0.016	-0.026	8.816	0.262	0.262	0.000	0.000	0.000	0.000
30	A	278	TRP	0	0.015	0.017	10.874	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	279	ASN	0	-0.042	-0.011	6.628	-0.334	-0.334	0.000	0.000	0.000	0.000
32	A	280	GLY	0	0.035	0.039	7.714	0.039	0.039	0.000	0.000	0.000	0.000
33	A	281	ILE	0	-0.068	-0.033	8.543	0.241	0.241	0.000	0.000	0.000	0.000
34	A	282	PRO	0	-0.026	-0.006	7.967	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	283	LYS	1	0.997	0.987	10.358	0.705	0.705	0.000	0.000	0.000	0.000
36	A	284	ILE	0	0.004	0.002	13.009	0.045	0.045	0.000	0.000	0.000	0.000
37	A	285	HIS	0	-0.039	-0.030	12.120	0.055	0.055	0.000	0.000	0.000	0.000
38	A	286	ARG	1	0.829	0.899	12.703	-0.118	-0.118	0.000	0.000	0.000	0.000
39	A	287	PRO	0	0.049	0.043	16.184	0.056	0.056	0.000	0.000	0.000	0.000
40	A	288	VAL	0	0.035	0.007	18.330	0.032	0.032	0.000	0.000	0.000	0.000
41	A	289	VAL	0	0.005	-0.007	14.058	0.024	0.024	0.000	0.000	0.000	0.000
42	A	290	TRP	0	-0.003	-0.011	15.940	0.018	0.018	0.000	0.000	0.000	0.000
43	A	291	LYS	1	0.882	0.953	19.256	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	292	LEU	0	-0.047	-0.019	18.717	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	293	LEU	0	-0.022	-0.009	15.650	0.008	0.008	0.000	0.000	0.000	0.000
46	A	294	ILE	0	-0.011	0.008	20.313	0.005	0.005	0.000	0.000	0.000	0.000
47	A	295	GLY	0	-0.017	-0.005	23.458	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	296	TYR	0	-0.094	-0.063	25.098	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	297	LEU	0	-0.009	-0.012	22.580	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	298	PRO	0	-0.017	-0.003	24.945	0.028	0.028	0.000	0.000	0.000	0.000
51	A	299	VAL	0	0.109	0.039	22.301	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	300	ASN	0	-0.059	-0.019	24.264	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	301	THR	0	0.083	0.004	23.363	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	302	LYS	1	0.947	0.983	26.388	-0.174	-0.174	0.000	0.000	0.000	0.000
55	A	303	ARG	1	0.904	0.946	29.469	-0.173	-0.173	0.000	0.000	0.000	0.000
56	A	304	GLN	0	-0.004	0.002	23.307	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	305	GLU	-1	-0.877	-0.924	29.051	0.052	0.052	0.000	0.000	0.000	0.000
58	A	306	GLY	0	0.065	0.028	31.435	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	307	PHE	0	-0.099	-0.052	29.300	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	308	LEU	0	0.059	0.017	27.426	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	309	GLN	0	0.033	0.028	31.831	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	310	ARG	1	0.935	0.962	34.815	-0.114	-0.114	0.000	0.000	0.000	0.000
63	A	311	LYS	1	0.842	0.952	32.201	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	312	ARG	1	0.890	0.935	28.287	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	313	LYS	1	0.870	0.936	35.227	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	314	GLU	-1	-0.837	-0.927	37.703	0.100	0.100	0.000	0.000	0.000	0.000
67	A	315	TYR	0	-0.034	-0.017	35.879	0.001	0.001	0.000	0.000	0.000	0.000
68	A	316	ARG	1	0.891	0.939	35.903	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	317	ASP	-1	-0.862	-0.925	40.479	0.050	0.050	0.000	0.000	0.000	0.000
70	A	318	SER	0	-0.030	-0.021	40.697	0.000	0.000	0.000	0.000	0.000	0.000
71	A	319	LEU	0	0.009	-0.005	39.490	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	320	LYS	1	0.926	0.957	42.774	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	321	HIS	0	-0.036	-0.008	45.779	0.000	0.000	0.000	0.000	0.000	0.000
74	A	322	THR	0	-0.021	0.003	43.522	0.001	0.001	0.000	0.000	0.000	0.000
75	A	323	PHE	0	-0.017	-0.010	43.274	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	324	SER	0	-0.067	-0.038	48.419	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	325	ASP	-1	-0.906	-0.932	51.006	0.041	0.041	0.000	0.000	0.000	0.000
78	A	326	GLN	0	-0.031	-0.010	48.738	0.001	0.001	0.000	0.000	0.000	0.000
79	A	327	HIS	0	-0.007	-0.015	53.322	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	328	SER	0	0.003	0.013	50.912	0.001	0.001	0.000	0.000	0.000	0.000
81	A	329	ARG	1	0.891	0.949	50.122	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	330	ASP	-1	-0.743	-0.893	48.152	0.053	0.053	0.000	0.000	0.000	0.000
83	A	331	ILE	0	0.037	0.009	48.062	0.000	0.000	0.000	0.000	0.000	0.000
84	A	332	PRO	0	-0.027	-0.030	48.827	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	333	THR	0	0.055	0.040	43.853	0.001	0.001	0.000	0.000	0.000	0.000
86	A	334	TRP	0	0.022	0.009	42.891	0.002	0.002	0.000	0.000	0.000	0.000
87	A	335	HIS	1	0.870	0.920	44.598	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	336	GLN	0	0.026	0.024	43.320	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	337	ILE	0	-0.015	0.003	39.251	0.001	0.001	0.000	0.000	0.000	0.000
90	A	338	GLU	-1	-0.894	-0.942	40.829	0.019	0.019	0.000	0.000	0.000	0.000
91	A	339	ILE	0	-0.051	-0.023	42.725	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	340	ASP	-1	-0.777	-0.883	38.279	0.051	0.051	0.000	0.000	0.000	0.000
93	A	341	ILE	0	-0.031	0.004	36.323	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	342	PRO	0	-0.048	-0.026	36.863	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	343	ARG	1	0.858	0.927	38.087	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	344	THR	0	0.015	0.019	32.024	0.007	0.007	0.000	0.000	0.000	0.000
97	A	345	ASN	0	-0.034	-0.013	28.758	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	346	PRO	0	0.014	0.001	31.672	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	347	HIS	0	0.008	0.014	27.336	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	348	ILE	0	-0.033	-0.005	26.216	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	349	PRO	0	0.056	0.016	29.237	0.008	0.008	0.000	0.000	0.000	0.000
102	A	350	LEU	0	-0.008	0.011	27.105	0.009	0.009	0.000	0.000	0.000	0.000
103	A	351	TYR	0	-0.005	-0.026	26.531	0.014	0.014	0.000	0.000	0.000	0.000
104	A	352	GLN	0	-0.001	-0.005	32.783	0.000	0.000	0.000	0.000	0.000	0.000
105	A	353	PHE	0	-0.005	0.022	31.679	0.001	0.001	0.000	0.000	0.000	0.000
106	A	354	LYS	1	0.964	0.964	36.232	0.014	0.014	0.000	0.000	0.000	0.000
107	A	355	SER	0	-0.031	-0.015	35.336	0.009	0.009	0.000	0.000	0.000	0.000
108	A	356	VAL	0	0.061	0.035	31.832	0.008	0.008	0.000	0.000	0.000	0.000
109	A	357	GLN	0	0.016	0.003	34.411	0.012	0.012	0.000	0.000	0.000	0.000
110	A	358	ASN	0	-0.010	-0.015	37.085	0.010	0.010	0.000	0.000	0.000	0.000
111	A	359	SER	0	-0.017	-0.015	33.992	0.003	0.003	0.000	0.000	0.000	0.000
112	A	360	LEU	0	0.009	-0.002	31.104	0.010	0.010	0.000	0.000	0.000	0.000
113	A	361	GLN	0	-0.019	-0.003	35.032	0.007	0.007	0.000	0.000	0.000	0.000
114	A	362	ARG	1	0.829	0.872	37.616	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	363	ILE	0	-0.016	0.008	31.872	0.007	0.007	0.000	0.000	0.000	0.000
116	A	364	LEU	0	0.002	-0.005	33.918	0.009	0.009	0.000	0.000	0.000	0.000
117	A	365	TYR	0	-0.009	0.003	37.012	0.005	0.005	0.000	0.000	0.000	0.000
118	A	366	LEU	0	0.020	0.014	37.612	0.003	0.003	0.000	0.000	0.000	0.000
119	A	367	TRP	0	-0.032	-0.009	34.681	0.001	0.001	0.000	0.000	0.000	0.000
120	A	368	ALA	0	0.031	0.004	37.957	0.005	0.005	0.000	0.000	0.000	0.000
121	A	369	ILE	0	-0.009	0.007	40.709	0.002	0.002	0.000	0.000	0.000	0.000
122	A	370	ARG	1	0.855	0.932	38.696	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	371	HIS	1	0.824	0.918	36.862	-0.115	-0.115	0.000	0.000	0.000	0.000
124	A	372	PRO	0	0.073	0.035	41.487	0.000	0.000	0.000	0.000	0.000	0.000
125	A	373	ALA	0	-0.035	-0.010	42.736	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	374	SER	0	-0.047	-0.027	39.812	0.003	0.003	0.000	0.000	0.000	0.000
127	A	375	GLY	0	0.007	0.021	41.866	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	376	TYR	0	-0.045	-0.062	37.034	0.008	0.008	0.000	0.000	0.000	0.000
129	A	377	VAL	0	-0.012	0.002	37.900	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	378	GLN	0	-0.007	0.000	37.235	0.005	0.005	0.000	0.000	0.000	0.000
131	A	379	GLY	0	0.070	0.031	33.794	0.007	0.007	0.000	0.000	0.000	0.000
132	A	380	ILE	0	-0.014	-0.008	32.267	0.007	0.007	0.000	0.000	0.000	0.000
133	A	381	ASN	0	0.000	-0.020	32.370	0.009	0.009	0.000	0.000	0.000	0.000
134	A	382	ASP	-1	-0.832	-0.919	29.712	0.076	0.076	0.000	0.000	0.000	0.000
135	A	383	LEU	0	0.029	0.006	27.385	0.001	0.001	0.000	0.000	0.000	0.000
136	A	384	VAL	0	-0.008	0.004	27.371	0.011	0.011	0.000	0.000	0.000	0.000
137	A	385	THR	0	-0.031	-0.033	27.622	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	386	PRO	0	0.032	0.033	22.282	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	387	PHE	0	-0.007	0.002	22.774	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	388	PHE	0	0.016	0.011	24.518	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	389	GLH	0	-0.012	-0.062	22.596	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	390	THR	0	0.004	-0.007	18.969	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	391	PHE	0	-0.056	-0.042	21.474	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	392	LEU	0	0.036	0.020	23.700	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	393	THR	0	-0.108	-0.061	20.060	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	394	GLU	-1	-0.946	-0.975	21.785	0.019	0.019	0.000	0.000	0.000	0.000
147	A	395	TYR	0	-0.031	-0.021	22.687	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	396	LEU	0	-0.024	0.010	23.366	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	397	PRO	0	-0.004	0.001	23.058	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	398	PRO	0	0.067	0.013	17.871	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	399	SER	0	-0.066	-0.042	18.746	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	400	GLN	0	0.027	0.001	20.300	0.006	0.006	0.000	0.000	0.000	0.000
153	A	401	ILE	0	-0.006	0.009	17.264	0.020	0.020	0.000	0.000	0.000	0.000
154	A	402	ASP	-1	-0.893	-0.951	17.569	-0.407	-0.407	0.000	0.000	0.000	0.000
155	A	403	ASP	-1	-0.925	-0.955	20.245	-0.239	-0.239	0.000	0.000	0.000	0.000
156	A	404	VAL	0	-0.020	-0.022	22.152	0.022	0.022	0.000	0.000	0.000	0.000
157	A	405	GLU	-1	-0.842	-0.884	23.561	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	406	ILE	0	0.000	-0.006	26.275	0.013	0.013	0.000	0.000	0.000	0.000
159	A	407	LYS	1	0.886	0.959	26.096	0.187	0.187	0.000	0.000	0.000	0.000
160	A	408	ASP	-1	-0.765	-0.833	30.086	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	409	PRO	0	0.052	0.028	29.978	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	410	SER	0	-0.073	-0.068	31.817	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	411	THR	0	-0.091	-0.069	32.947	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	412	TYR	0	-0.019	-0.016	26.966	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	413	MET	0	-0.065	-0.008	29.934	0.001	0.001	0.000	0.000	0.000	0.000
166	A	414	VAL	0	0.015	0.016	32.944	0.002	0.002	0.000	0.000	0.000	0.000
167	A	415	ASP	-1	-0.844	-0.946	35.430	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	416	GLU	-1	-0.992	-1.002	35.836	0.014	0.014	0.000	0.000	0.000	0.000
169	A	417	GLN	0	0.066	0.027	31.159	0.003	0.003	0.000	0.000	0.000	0.000
170	A	418	ILE	0	0.046	0.031	32.120	0.008	0.008	0.000	0.000	0.000	0.000
171	A	419	THR	0	-0.029	-0.012	33.412	0.010	0.010	0.000	0.000	0.000	0.000
172	A	420	ASP	-1	-0.844	-0.932	31.451	0.042	0.042	0.000	0.000	0.000	0.000
173	A	421	LEU	0	-0.025	-0.001	27.286	0.015	0.015	0.000	0.000	0.000	0.000
174	A	422	GLU	-1	-0.744	-0.822	29.962	0.044	0.044	0.000	0.000	0.000	0.000
175	A	423	ALA	0	0.001	0.007	32.446	0.012	0.012	0.000	0.000	0.000	0.000
176	A	424	ASP	-1	-0.775	-0.866	27.300	0.103	0.103	0.000	0.000	0.000	0.000
177	A	425	THR	0	0.011	-0.006	27.949	0.019	0.019	0.000	0.000	0.000	0.000
178	A	426	PHE	0	0.025	0.005	28.984	0.015	0.015	0.000	0.000	0.000	0.000
179	A	427	TRP	0	-0.035	-0.028	30.488	0.015	0.015	0.000	0.000	0.000	0.000
180	A	428	CYS	0	-0.043	-0.011	25.856	0.021	0.021	0.000	0.000	0.000	0.000
181	A	429	LEU	0	0.046	0.030	27.858	0.017	0.017	0.000	0.000	0.000	0.000
182	A	430	THR	0	-0.052	-0.048	29.526	0.005	0.005	0.000	0.000	0.000	0.000
183	A	431	LYS	1	0.911	0.961	27.927	-0.210	-0.210	0.000	0.000	0.000	0.000
184	A	432	LEU	0	0.005	0.013	25.016	0.015	0.015	0.000	0.000	0.000	0.000
185	A	433	LEU	0	0.011	-0.009	28.026	0.009	0.009	0.000	0.000	0.000	0.000
186	A	434	GLU	-1	-0.970	-0.978	31.437	0.179	0.179	0.000	0.000	0.000	0.000
187	A	435	GLN	0	-0.038	-0.021	25.193	0.017	0.017	0.000	0.000	0.000	0.000
188	A	436	ILE	0	-0.052	-0.016	29.171	0.007	0.007	0.000	0.000	0.000	0.000
189	A	437	THR	0	0.057	0.032	32.106	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	438	ASP	-1	-0.782	-0.869	35.548	0.165	0.165	0.000	0.000	0.000	0.000
191	A	439	ASN	0	0.017	0.012	31.676	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	440	TYR	0	0.005	-0.038	32.016	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	441	ILE	0	-0.059	0.008	37.685	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	442	HIS	0	0.077	0.024	41.065	0.003	0.003	0.000	0.000	0.000	0.000
195	A	443	GLY	0	-0.010	-0.003	43.881	0.002	0.002	0.000	0.000	0.000	0.000
196	A	444	GLN	0	-0.059	-0.031	36.886	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	445	PRO	0	-0.008	-0.007	39.303	0.004	0.004	0.000	0.000	0.000	0.000
198	A	446	GLY	0	0.029	0.010	36.197	0.005	0.005	0.000	0.000	0.000	0.000
199	A	447	ILE	0	-0.007	-0.002	33.727	0.012	0.012	0.000	0.000	0.000	0.000
200	A	448	LEU	0	0.026	0.010	35.862	0.005	0.005	0.000	0.000	0.000	0.000
201	A	449	ARG	1	0.764	0.848	34.393	-0.188	-0.188	0.000	0.000	0.000	0.000
202	A	450	GLN	0	-0.026	-0.009	29.123	0.007	0.007	0.000	0.000	0.000	0.000
203	A	451	VAL	0	0.031	0.015	33.153	0.008	0.008	0.000	0.000	0.000	0.000
204	A	452	LYS	1	0.926	0.964	35.089	-0.136	-0.136	0.000	0.000	0.000	0.000
205	A	453	ASN	0	0.004	-0.002	32.334	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	454	LEU	0	0.018	0.022	29.347	0.009	0.009	0.000	0.000	0.000	0.000
207	A	455	SER	0	-0.039	-0.003	32.225	0.000	0.000	0.000	0.000	0.000	0.000
208	A	456	GLN	0	-0.016	-0.026	35.239	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	457	LEU	0	-0.014	-0.014	27.926	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	458	VAL	0	0.046	-0.004	30.773	0.005	0.005	0.000	0.000	0.000	0.000
211	A	459	LYS	1	0.935	0.987	32.556	-0.145	-0.145	0.000	0.000	0.000	0.000
212	A	460	ARG	1	0.857	0.923	32.595	-0.234	-0.234	0.000	0.000	0.000	0.000
213	A	461	ILE	0	-0.045	0.002	28.422	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	462	ASP	-1	-0.772	-0.852	31.164	0.170	0.170	0.000	0.000	0.000	0.000
215	A	463	ALA	0	-0.005	-0.009	33.048	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	464	ASP	-1	-0.897	-0.939	36.073	0.118	0.118	0.000	0.000	0.000	0.000
217	A	465	LEU	0	0.068	0.037	32.166	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	466	TYR	0	-0.111	-0.054	35.939	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	467	ASN	0	-0.008	-0.034	37.559	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	468	HIS	0	0.034	0.032	38.384	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	469	PHE	0	0.018	-0.001	34.396	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	470	GLN	0	-0.042	-0.013	40.104	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	471	ASN	0	-0.102	-0.050	43.247	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	472	GLU	-1	-0.854	-0.919	42.048	0.056	0.056	0.000	0.000	0.000	0.000
225	A	473	HIS	1	0.779	0.893	44.200	-0.068	-0.068	0.000	0.000	0.000	0.000
226	A	474	VAL	0	0.004	0.010	37.971	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	475	GLU	-1	-0.945	-0.980	40.609	0.095	0.095	0.000	0.000	0.000	0.000
228	A	476	PHE	0	0.078	0.008	33.215	0.000	0.000	0.000	0.000	0.000	0.000
229	A	477	ILE	0	-0.023	-0.011	36.388	0.005	0.005	0.000	0.000	0.000	0.000
230	A	478	GLN	0	0.025	0.010	38.154	0.000	0.000	0.000	0.000	0.000	0.000
231	A	479	PHE	0	0.062	0.034	32.218	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	480	ALA	0	0.012	0.016	32.656	0.005	0.005	0.000	0.000	0.000	0.000
233	A	481	PHE	0	-0.010	-0.003	33.119	0.011	0.011	0.000	0.000	0.000	0.000
234	A	482	ARG	1	0.786	0.854	31.436	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	483	TRP	0	0.037	0.027	29.043	0.016	0.016	0.000	0.000	0.000	0.000
236	A	484	MET	0	-0.025	-0.011	29.073	0.016	0.016	0.000	0.000	0.000	0.000
237	A	485	ASN	0	-0.030	-0.017	30.767	0.012	0.012	0.000	0.000	0.000	0.000
238	A	486	CYS	0	-0.039	-0.009	29.761	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	487	LEU	0	0.003	0.002	25.345	0.003	0.003	0.000	0.000	0.000	0.000
240	A	488	LEU	0	0.010	-0.013	23.769	0.014	0.014	0.000	0.000	0.000	0.000
241	A	489	MET	0	-0.045	-0.006	24.670	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	490	ARG	1	0.855	0.931	26.041	-0.091	-0.091	0.000	0.000	0.000	0.000
243	A	491	GLU	-1	-0.754	-0.847	26.050	0.096	0.096	0.000	0.000	0.000	0.000
244	A	492	PHE	0	0.005	0.023	21.852	0.005	0.005	0.000	0.000	0.000	0.000
245	A	493	GLN	0	0.043	0.027	21.491	0.001	0.001	0.000	0.000	0.000	0.000
246	A	494	MET	0	0.055	0.020	21.608	0.031	0.031	0.000	0.000	0.000	0.000
247	A	495	GLY	0	0.006	0.009	18.643	0.026	0.026	0.000	0.000	0.000	0.000
248	A	496	THR	0	0.033	0.007	17.110	0.005	0.005	0.000	0.000	0.000	0.000
249	A	497	VAL	0	0.032	0.021	17.832	0.072	0.072	0.000	0.000	0.000	0.000
250	A	498	ILE	0	-0.017	-0.016	16.333	0.056	0.056	0.000	0.000	0.000	0.000
251	A	499	ARG	1	0.819	0.898	9.960	-0.889	-0.889	0.000	0.000	0.000	0.000
252	A	500	MET	0	-0.001	0.008	14.585	0.132	0.132	0.000	0.000	0.000	0.000
253	A	501	TRP	0	0.036	0.002	16.976	0.072	0.072	0.000	0.000	0.000	0.000
254	A	502	ASP	-1	-0.698	-0.803	12.668	0.468	0.468	0.000	0.000	0.000	0.000
255	A	503	THR	0	0.015	0.014	12.929	0.047	0.047	0.000	0.000	0.000	0.000
256	A	504	TYR	0	0.019	-0.014	15.266	0.014	0.014	0.000	0.000	0.000	0.000
257	A	505	LEU	0	-0.024	-0.001	18.057	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	506	SER	0	-0.036	-0.039	14.640	0.019	0.019	0.000	0.000	0.000	0.000
259	A	507	GLU	-1	-0.886	-0.942	16.705	0.820	0.820	0.000	0.000	0.000	0.000
260	A	508	THR	0	-0.089	-0.046	18.245	-0.050	-0.050	0.000	0.000	0.000	0.000
261	A	509	SER	0	-0.098	-0.039	19.497	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	570	SER	0	0.050	0.014	23.274	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	571	LEU	0	0.048	0.029	23.958	0.019	0.019	0.000	0.000	0.000	0.000
264	A	572	ASN	0	0.024	-0.014	25.599	0.007	0.007	0.000	0.000	0.000	0.000
265	A	573	GLU	-1	-0.893	-0.945	25.760	0.389	0.389	0.000	0.000	0.000	0.000
266	A	574	PHE	0	0.062	0.024	17.678	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	575	HIS	0	0.022	0.031	23.241	0.030	0.030	0.000	0.000	0.000	0.000
268	A	576	VAL	0	-0.025	-0.007	24.863	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	577	PHE	0	0.019	0.000	23.217	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	578	VAL	0	0.027	0.025	20.180	0.002	0.002	0.000	0.000	0.000	0.000
271	A	579	CYS	0	-0.067	-0.034	22.706	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	580	ALA	0	0.002	-0.002	26.120	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	581	ALA	0	0.030	0.015	21.803	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	582	PHE	0	-0.036	-0.021	23.218	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	583	LEU	0	-0.033	-0.027	24.437	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	584	ILE	0	0.002	-0.001	26.073	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	585	LYS	1	0.944	0.998	21.079	-0.204	-0.204	0.000	0.000	0.000	0.000
278	A	586	TRP	0	-0.027	-0.032	24.767	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	587	SER	0	-0.031	-0.034	28.825	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	588	ASP	-1	-0.875	-0.942	29.823	0.118	0.118	0.000	0.000	0.000	0.000
281	A	589	GLN	0	-0.054	-0.038	29.059	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	590	LEU	0	0.003	-0.019	31.742	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	591	MET	0	-0.017	0.007	34.795	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	592	GLU	-1	-0.987	-0.977	36.868	0.055	0.055	0.000	0.000	0.000	0.000
285	A	593	MET	0	-0.093	-0.022	33.860	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	594	ASP	-1	-0.808	-0.894	39.368	0.050	0.050	0.000	0.000	0.000	0.000
287	A	595	PHE	0	-0.053	-0.048	40.967	0.001	0.001	0.000	0.000	0.000	0.000
288	A	596	GLN	0	-0.026	-0.031	41.085	0.001	0.001	0.000	0.000	0.000	0.000
289	A	597	GLU	-1	-0.861	-0.913	38.967	0.038	0.038	0.000	0.000	0.000	0.000
290	A	598	THR	0	0.028	0.013	36.171	0.004	0.004	0.000	0.000	0.000	0.000
291	A	599	ILE	0	-0.068	-0.032	36.102	0.007	0.007	0.000	0.000	0.000	0.000
292	A	600	THR	0	-0.030	-0.021	36.526	0.000	0.000	0.000	0.000	0.000	0.000
293	A	601	PHE	0	0.010	0.004	29.518	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	602	LEU	0	0.003	-0.007	31.187	0.005	0.005	0.000	0.000	0.000	0.000
295	A	603	GLN	0	-0.088	-0.035	31.850	0.004	0.004	0.000	0.000	0.000	0.000
296	A	604	ASN	0	-0.106	-0.045	31.425	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	605	PRO	0	0.061	0.048	27.230	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	606	PRO	0	-0.011	0.014	26.632	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	607	THR	0	-0.023	-0.049	22.787	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	608	LYS	1	0.897	0.947	22.472	0.029	0.029	0.000	0.000	0.000	0.000
301	A	609	ASP	-1	-0.925	-0.964	21.410	-0.140	-0.140	0.000	0.000	0.000	0.000
302	A	610	TRP	0	-0.011	0.004	18.521	0.000	0.000	0.000	0.000	0.000	0.000
303	A	611	THR	0	-0.050	-0.036	13.989	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	612	GLU	-1	-0.854	-0.946	8.990	0.700	0.700	0.000	0.000	0.000	0.000
305	A	613	THR	0	0.009	-0.007	11.503	0.180	0.180	0.000	0.000	0.000	0.000
306	A	614	ASP	-1	-0.809	-0.881	12.342	0.182	0.182	0.000	0.000	0.000	0.000
307	A	615	ILE	0	-0.032	-0.020	14.315	0.054	0.054	0.000	0.000	0.000	0.000
308	A	616	GLU	-1	-0.980	-0.987	9.246	1.735	1.735	0.000	0.000	0.000	0.000
309	A	617	MET	0	0.027	0.016	12.710	0.087	0.087	0.000	0.000	0.000	0.000
310	A	618	LEU	0	-0.002	0.013	14.825	0.016	0.016	0.000	0.000	0.000	0.000
311	A	619	LEU	0	-0.034	-0.028	14.268	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	620	SER	0	-0.001	0.008	12.849	-0.035	-0.035	0.000	0.000	0.000	0.000
313	A	621	GLU	-1	-0.896	-0.948	14.802	0.405	0.405	0.000	0.000	0.000	0.000
314	A	622	ALA	0	0.029	0.014	18.250	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	623	PHE	0	-0.033	-0.016	16.081	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	624	ILE	0	0.002	0.013	16.166	-0.042	-0.042	0.000	0.000	0.000	0.000
317	A	625	TRP	0	0.007	-0.003	19.446	-0.057	-0.057	0.000	0.000	0.000	0.000
318	A	626	GLN	0	-0.024	-0.010	20.980	-0.074	-0.074	0.000	0.000	0.000	0.000
319	A	627	SER	0	-0.086	-0.068	19.818	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	628	LEU	0	-0.061	-0.020	22.493	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	629	TYR	0	-0.052	-0.016	24.993	-0.045	-0.045	0.000	0.000	0.000	0.000
322	A	630	LYS	1	0.884	0.965	22.625	-0.544	-0.544	0.000	0.000	0.000	0.000

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