FMO DATABASE

FMODB ID: 49VMN

Calculation Name: 4BH6-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 4BH6

Chain ID: A

ChEMBL ID:

UniProt ID: Q08981

Base Structure: X-ray

Registration Date: 2023-09-19

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4628002.343923
FMO2-HF: Nuclear repulsion	4508630.635633
FMO2-HF: Total energy	-119371.708291
FMO2-MP2: Total energy	-119718.263708

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:245:ARG)

Summations of interaction energy for fragment #1(A:245:ARG)

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.
-175.669	-168.397	25.273	-15.669	-16.874	-0.168

Interaction energy analysis for fragmet #1(A:245:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.915

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	247	ILE	0	0.015	0.019	2.222	-5.824	-2.185	1.960	-2.007	-3.592	0.003
4	A	248	ALA	0	0.023	0.015	4.961	5.475	5.567	-0.001	-0.006	-0.084	0.000
5	A	249	LYS	1	0.871	0.917	8.497	25.918	25.918	0.000	0.000	0.000	0.000
6	A	250	VAL	0	-0.009	-0.007	11.061	1.674	1.674	0.000	0.000	0.000	0.000
7	A	251	PRO	0	-0.036	0.011	12.083	-1.484	-1.484	0.000	0.000	0.000	0.000
8	A	252	TYR	0	-0.002	-0.032	11.003	1.579	1.579	0.000	0.000	0.000	0.000
9	A	253	ARG	1	0.913	0.958	14.414	17.588	17.588	0.000	0.000	0.000	0.000
10	A	254	VAL	0	0.000	-0.007	16.560	-0.901	-0.901	0.000	0.000	0.000	0.000
11	A	255	LEU	0	-0.045	-0.014	19.274	0.506	0.506	0.000	0.000	0.000	0.000
12	A	256	ASP	-1	-0.884	-0.945	22.010	-11.440	-11.440	0.000	0.000	0.000	0.000
13	A	257	ALA	0	-0.035	-0.027	23.634	0.005	0.005	0.000	0.000	0.000	0.000
14	A	258	PRO	0	0.064	0.032	25.685	0.000	0.000	0.000	0.000	0.000	0.000
15	A	259	SER	0	-0.039	-0.051	29.227	0.207	0.207	0.000	0.000	0.000	0.000
16	A	260	LEU	0	-0.042	0.002	22.463	0.006	0.006	0.000	0.000	0.000	0.000
17	A	261	ALA	0	0.022	0.012	27.183	0.027	0.027	0.000	0.000	0.000	0.000
18	A	262	ASP	-1	-0.797	-0.902	26.262	-12.387	-12.387	0.000	0.000	0.000	0.000
19	A	263	ASP	-1	-0.805	-0.898	27.529	-10.253	-10.253	0.000	0.000	0.000	0.000
20	A	264	PHE	0	-0.026	-0.028	23.049	-0.451	-0.451	0.000	0.000	0.000	0.000
21	A	265	TYR	0	-0.061	-0.067	24.916	-0.552	-0.552	0.000	0.000	0.000	0.000
22	A	266	TYR	0	0.005	0.001	26.212	0.006	0.006	0.000	0.000	0.000	0.000
23	A	267	SER	0	0.014	-0.014	20.961	-0.766	-0.766	0.000	0.000	0.000	0.000
24	A	268	LEU	0	-0.063	-0.020	22.964	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	269	ILE	0	0.047	0.016	17.749	0.164	0.164	0.000	0.000	0.000	0.000
26	A	270	ASP	-1	-0.866	-0.940	19.364	-15.558	-15.558	0.000	0.000	0.000	0.000
27	A	271	TRP	0	-0.050	-0.018	15.122	0.086	0.086	0.000	0.000	0.000	0.000
28	A	272	SER	0	-0.002	0.012	18.503	-0.563	-0.563	0.000	0.000	0.000	0.000
29	A	273	SER	0	0.011	-0.036	19.288	-0.598	-0.598	0.000	0.000	0.000	0.000
30	A	274	THR	0	-0.049	-0.015	20.512	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	275	ASP	-1	-0.824	-0.900	17.172	-17.145	-17.145	0.000	0.000	0.000	0.000
32	A	276	VAL	0	0.011	0.008	19.913	0.163	0.163	0.000	0.000	0.000	0.000
33	A	277	LEU	0	-0.044	-0.015	18.128	-0.357	-0.357	0.000	0.000	0.000	0.000
34	A	278	ALA	0	0.010	0.001	21.134	0.634	0.634	0.000	0.000	0.000	0.000
35	A	279	VAL	0	0.012	-0.012	22.851	-0.596	-0.596	0.000	0.000	0.000	0.000
36	A	280	ALA	0	-0.010	0.001	24.640	0.481	0.481	0.000	0.000	0.000	0.000
37	A	281	LEU	0	-0.036	-0.011	25.807	-0.346	-0.346	0.000	0.000	0.000	0.000
38	A	282	GLY	0	0.052	0.023	29.231	0.360	0.360	0.000	0.000	0.000	0.000
39	A	283	LYS	1	0.796	0.884	32.323	8.172	8.172	0.000	0.000	0.000	0.000
40	A	284	SER	0	0.011	-0.013	32.535	0.230	0.230	0.000	0.000	0.000	0.000
41	A	285	ILE	0	-0.033	-0.013	28.016	-0.395	-0.395	0.000	0.000	0.000	0.000
42	A	286	PHE	0	0.012	0.008	27.426	0.251	0.251	0.000	0.000	0.000	0.000
43	A	287	LEU	0	-0.035	-0.028	25.589	-0.430	-0.430	0.000	0.000	0.000	0.000
44	A	288	THR	0	-0.017	-0.008	22.450	0.172	0.172	0.000	0.000	0.000	0.000
45	A	289	ASP	-1	-0.776	-0.852	22.902	-13.303	-13.303	0.000	0.000	0.000	0.000
46	A	290	ASN	0	-0.008	-0.011	16.482	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	291	ASN	0	-0.089	-0.052	20.426	-0.742	-0.742	0.000	0.000	0.000	0.000
48	A	292	THR	0	-0.039	-0.037	22.162	0.304	0.304	0.000	0.000	0.000	0.000
49	A	293	GLY	0	-0.040	-0.010	23.740	0.183	0.183	0.000	0.000	0.000	0.000
50	A	294	ASP	-1	-0.938	-0.976	24.620	-10.125	-10.125	0.000	0.000	0.000	0.000
51	A	295	VAL	0	-0.008	-0.008	26.321	-0.438	-0.438	0.000	0.000	0.000	0.000
52	A	296	VAL	0	-0.040	-0.014	28.462	0.501	0.501	0.000	0.000	0.000	0.000
53	A	297	HIS	0	-0.012	-0.012	29.926	-0.328	-0.328	0.000	0.000	0.000	0.000
54	A	298	LEU	0	-0.072	-0.037	30.317	0.305	0.305	0.000	0.000	0.000	0.000
55	A	299	CYS	0	-0.050	-0.033	33.244	-0.229	-0.229	0.000	0.000	0.000	0.000
56	A	300	ASP	-1	-0.753	-0.833	34.589	-8.898	-8.898	0.000	0.000	0.000	0.000
57	A	301	THR	0	-0.028	-0.026	35.857	0.202	0.202	0.000	0.000	0.000	0.000
58	A	302	GLU	-1	-0.867	-0.936	38.494	-7.300	-7.300	0.000	0.000	0.000	0.000
59	A	303	ASN	0	-0.075	-0.038	38.181	-0.123	-0.123	0.000	0.000	0.000	0.000
60	A	304	GLU	-1	-0.847	-0.915	33.310	-9.445	-9.445	0.000	0.000	0.000	0.000
61	A	305	TYR	0	-0.023	0.000	30.911	0.025	0.025	0.000	0.000	0.000	0.000
62	A	306	THR	0	-0.038	-0.014	30.372	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	307	SER	0	-0.029	-0.039	27.201	-0.284	-0.284	0.000	0.000	0.000	0.000
64	A	308	LEU	0	-0.023	-0.008	23.668	0.370	0.370	0.000	0.000	0.000	0.000
65	A	309	SER	0	0.002	0.010	23.453	-0.409	-0.409	0.000	0.000	0.000	0.000
66	A	310	TRP	0	0.040	0.014	21.757	0.985	0.985	0.000	0.000	0.000	0.000
67	A	311	ILE	0	-0.063	-0.007	24.506	-0.164	-0.164	0.000	0.000	0.000	0.000
68	A	312	GLY	0	0.036	0.005	23.865	-0.391	-0.391	0.000	0.000	0.000	0.000
69	A	313	ALA	0	-0.009	-0.002	23.638	-0.491	-0.491	0.000	0.000	0.000	0.000
70	A	314	GLY	0	0.030	0.026	24.542	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	315	SER	0	-0.032	-0.034	25.255	0.028	0.028	0.000	0.000	0.000	0.000
72	A	316	HIS	0	-0.036	-0.006	28.621	0.121	0.121	0.000	0.000	0.000	0.000
73	A	317	LEU	0	0.038	0.034	25.816	-0.381	-0.381	0.000	0.000	0.000	0.000
74	A	318	ALA	0	-0.016	-0.005	28.311	0.494	0.494	0.000	0.000	0.000	0.000
75	A	319	VAL	0	0.016	-0.003	28.808	-0.418	-0.418	0.000	0.000	0.000	0.000
76	A	320	GLY	0	0.015	0.021	30.617	0.375	0.375	0.000	0.000	0.000	0.000
77	A	321	GLN	0	0.047	0.026	32.431	0.016	0.016	0.000	0.000	0.000	0.000
78	A	322	ALA	0	0.084	0.027	34.940	0.027	0.027	0.000	0.000	0.000	0.000
79	A	323	ASN	0	-0.016	-0.018	36.256	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	324	GLY	0	-0.012	0.009	36.857	0.193	0.193	0.000	0.000	0.000	0.000
81	A	325	LEU	0	-0.044	-0.015	37.540	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	326	VAL	0	0.020	-0.004	32.881	-0.296	-0.296	0.000	0.000	0.000	0.000
83	A	327	GLU	-1	-0.822	-0.902	34.477	-8.325	-8.325	0.000	0.000	0.000	0.000
84	A	328	ILE	0	-0.039	-0.014	32.297	-0.356	-0.356	0.000	0.000	0.000	0.000
85	A	329	TYR	0	0.010	-0.025	32.050	0.373	0.373	0.000	0.000	0.000	0.000
86	A	330	ASP	-1	-0.854	-0.943	32.220	-9.340	-9.340	0.000	0.000	0.000	0.000
87	A	331	VAL	0	0.048	0.020	28.177	0.227	0.227	0.000	0.000	0.000	0.000
88	A	332	MET	0	-0.020	-0.005	31.047	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	333	LYS	1	0.857	0.923	33.200	8.440	8.440	0.000	0.000	0.000	0.000
90	A	334	ARG	1	0.954	0.993	32.557	9.542	9.542	0.000	0.000	0.000	0.000
91	A	335	LYS	1	0.923	0.972	35.504	7.930	7.930	0.000	0.000	0.000	0.000
92	A	336	CYS	0	0.029	0.021	36.463	-0.237	-0.237	0.000	0.000	0.000	0.000
93	A	337	ILE	0	-0.063	-0.037	36.394	0.308	0.308	0.000	0.000	0.000	0.000
94	A	338	ARG	1	0.827	0.920	37.349	8.257	8.257	0.000	0.000	0.000	0.000
95	A	339	THR	0	0.077	0.036	37.850	-0.198	-0.198	0.000	0.000	0.000	0.000
96	A	340	LEU	0	-0.058	-0.026	35.856	0.217	0.217	0.000	0.000	0.000	0.000
97	A	341	SER	0	0.056	0.029	38.769	-0.126	-0.126	0.000	0.000	0.000	0.000
98	A	342	GLY	0	0.019	0.001	40.031	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	343	HIS	0	-0.036	-0.002	35.377	-0.148	-0.148	0.000	0.000	0.000	0.000
100	A	344	ILE	0	-0.047	-0.026	39.308	0.115	0.115	0.000	0.000	0.000	0.000
101	A	345	ASP	-1	-0.771	-0.876	38.340	-8.185	-8.185	0.000	0.000	0.000	0.000
102	A	346	ARG	1	0.709	0.852	31.692	9.698	9.698	0.000	0.000	0.000	0.000
103	A	347	VAL	0	-0.022	-0.002	31.120	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	348	ALA	0	0.037	0.036	28.782	-0.155	-0.155	0.000	0.000	0.000	0.000
105	A	349	CYS	0	-0.101	-0.027	26.005	-0.480	-0.480	0.000	0.000	0.000	0.000
106	A	350	LEU	0	0.036	0.005	26.040	0.465	0.465	0.000	0.000	0.000	0.000
107	A	351	SER	0	-0.006	-0.003	23.370	-0.631	-0.631	0.000	0.000	0.000	0.000
108	A	352	TRP	0	0.010	-0.005	24.994	0.758	0.758	0.000	0.000	0.000	0.000
109	A	353	ASN	0	-0.035	-0.023	25.215	-0.586	-0.586	0.000	0.000	0.000	0.000
110	A	354	ASN	0	-0.027	-0.023	26.913	0.322	0.322	0.000	0.000	0.000	0.000
111	A	355	HIS	0	0.015	0.013	28.862	-0.190	-0.190	0.000	0.000	0.000	0.000
112	A	356	VAL	0	0.005	0.007	30.875	0.323	0.323	0.000	0.000	0.000	0.000
113	A	357	LEU	0	-0.009	0.006	29.282	-0.427	-0.427	0.000	0.000	0.000	0.000
114	A	358	THR	0	0.000	-0.009	29.093	0.253	0.253	0.000	0.000	0.000	0.000
115	A	359	SER	0	-0.015	-0.005	29.400	-0.339	-0.339	0.000	0.000	0.000	0.000
116	A	360	GLY	0	0.040	0.014	30.668	0.221	0.221	0.000	0.000	0.000	0.000
117	A	361	SER	0	-0.035	-0.033	31.550	-0.104	-0.104	0.000	0.000	0.000	0.000
118	A	362	ARG	1	0.859	0.924	33.892	8.599	8.599	0.000	0.000	0.000	0.000
119	A	363	ASP	-1	-0.777	-0.885	35.357	-8.084	-8.084	0.000	0.000	0.000	0.000
120	A	364	HIS	0	0.027	-0.006	36.218	-0.306	-0.306	0.000	0.000	0.000	0.000
121	A	365	ARG	1	0.775	0.894	35.873	7.597	7.597	0.000	0.000	0.000	0.000
122	A	366	ILE	0	-0.012	-0.022	30.515	-0.290	-0.290	0.000	0.000	0.000	0.000
123	A	367	LEU	0	-0.056	-0.012	33.895	0.286	0.286	0.000	0.000	0.000	0.000
124	A	368	HIS	0	0.044	0.029	31.054	-0.426	-0.426	0.000	0.000	0.000	0.000
125	A	369	ARG	1	0.866	0.904	34.057	9.076	9.076	0.000	0.000	0.000	0.000
126	A	370	ASP	-1	-0.776	-0.850	34.559	-8.757	-8.757	0.000	0.000	0.000	0.000
127	A	371	VAL	0	0.019	0.010	33.235	0.236	0.236	0.000	0.000	0.000	0.000
128	A	372	ARG	1	0.791	0.858	36.129	8.545	8.545	0.000	0.000	0.000	0.000
129	A	373	MET	0	-0.002	0.012	38.615	0.171	0.171	0.000	0.000	0.000	0.000
130	A	374	PRO	0	0.005	0.004	41.020	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	375	ASP	-1	-0.902	-0.951	42.126	-7.141	-7.141	0.000	0.000	0.000	0.000
132	A	376	PRO	0	-0.019	-0.006	40.660	-0.213	-0.213	0.000	0.000	0.000	0.000
133	A	377	PHE	0	-0.008	-0.025	38.455	-0.280	-0.280	0.000	0.000	0.000	0.000
134	A	378	PHE	0	-0.018	-0.002	35.493	0.190	0.190	0.000	0.000	0.000	0.000
135	A	379	GLU	-1	-0.787	-0.868	37.355	-7.776	-7.776	0.000	0.000	0.000	0.000
136	A	380	THR	0	-0.049	-0.027	37.674	-0.242	-0.242	0.000	0.000	0.000	0.000
137	A	381	ILE	0	-0.002	0.007	33.660	0.137	0.137	0.000	0.000	0.000	0.000
138	A	382	GLU	-1	-0.802	-0.889	36.477	-7.854	-7.854	0.000	0.000	0.000	0.000
139	A	383	SER	0	0.017	0.008	33.562	0.092	0.092	0.000	0.000	0.000	0.000
140	A	384	HIS	1	0.756	0.873	29.871	10.013	10.013	0.000	0.000	0.000	0.000
141	A	385	THR	0	0.006	-0.003	34.867	0.219	0.219	0.000	0.000	0.000	0.000
142	A	386	GLN	0	-0.015	-0.013	34.142	0.049	0.049	0.000	0.000	0.000	0.000
143	A	387	GLU	-1	-0.741	-0.838	31.027	-9.920	-9.920	0.000	0.000	0.000	0.000
144	A	388	VAL	0	-0.010	-0.003	29.063	-0.307	-0.307	0.000	0.000	0.000	0.000
145	A	389	CYS	0	-0.018	-0.014	26.312	0.069	0.069	0.000	0.000	0.000	0.000
146	A	390	GLY	0	0.014	0.018	24.306	-0.567	-0.567	0.000	0.000	0.000	0.000
147	A	391	LEU	0	0.004	-0.011	23.985	0.425	0.425	0.000	0.000	0.000	0.000
148	A	392	LYS	1	0.863	0.935	17.651	15.983	15.983	0.000	0.000	0.000	0.000
149	A	393	TRP	0	0.058	0.027	22.568	0.164	0.164	0.000	0.000	0.000	0.000
150	A	394	ASN	0	-0.080	-0.026	20.051	-0.555	-0.555	0.000	0.000	0.000	0.000
151	A	395	VAL	0	0.009	0.009	21.556	-0.403	-0.403	0.000	0.000	0.000	0.000
152	A	396	ALA	0	0.016	0.015	21.191	0.416	0.416	0.000	0.000	0.000	0.000
153	A	397	ASP	-1	-0.851	-0.927	22.753	-12.703	-12.703	0.000	0.000	0.000	0.000
154	A	398	ASN	0	0.026	0.002	24.627	-0.198	-0.198	0.000	0.000	0.000	0.000
155	A	399	LYS	1	0.863	0.928	24.781	11.723	11.723	0.000	0.000	0.000	0.000
156	A	400	LEU	0	0.045	0.041	24.966	-0.499	-0.499	0.000	0.000	0.000	0.000
157	A	401	ALA	0	0.006	0.015	23.090	0.246	0.246	0.000	0.000	0.000	0.000
158	A	402	SER	0	0.048	0.006	25.208	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	403	GLY	0	0.012	0.005	25.671	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	404	GLY	0	0.032	0.024	26.658	0.121	0.121	0.000	0.000	0.000	0.000
161	A	405	ASN	0	0.004	-0.008	28.782	-0.624	-0.624	0.000	0.000	0.000	0.000
162	A	406	ASP	-1	-0.770	-0.867	30.856	-9.621	-9.621	0.000	0.000	0.000	0.000
163	A	407	ASN	0	-0.041	-0.024	28.748	0.001	0.001	0.000	0.000	0.000	0.000
164	A	408	VAL	0	0.002	0.022	28.805	-0.253	-0.253	0.000	0.000	0.000	0.000
165	A	409	VAL	0	-0.019	-0.020	24.379	-0.271	-0.271	0.000	0.000	0.000	0.000
166	A	410	HIS	0	0.001	0.014	27.514	0.178	0.178	0.000	0.000	0.000	0.000
167	A	411	VAL	0	-0.007	-0.013	25.493	-0.471	-0.471	0.000	0.000	0.000	0.000
168	A	412	TYR	0	0.037	0.014	28.047	0.279	0.279	0.000	0.000	0.000	0.000
169	A	413	GLU	-1	-0.886	-0.939	29.068	-10.559	-10.559	0.000	0.000	0.000	0.000
170	A	414	GLY	0	0.023	-0.004	29.929	0.356	0.356	0.000	0.000	0.000	0.000
171	A	415	THR	0	-0.035	-0.035	31.322	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	416	SER	0	-0.040	-0.001	33.842	0.369	0.369	0.000	0.000	0.000	0.000
173	A	417	LYS	1	0.872	0.913	34.669	7.577	7.577	0.000	0.000	0.000	0.000
174	A	418	SER	0	0.004	0.005	36.579	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	419	PRO	0	-0.037	-0.010	32.169	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	420	ILE	0	-0.028	-0.020	30.293	0.218	0.218	0.000	0.000	0.000	0.000
177	A	421	LEU	0	-0.037	-0.028	27.647	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	422	THR	0	0.020	-0.009	30.360	0.009	0.009	0.000	0.000	0.000	0.000
179	A	423	PHE	0	-0.046	-0.018	24.545	0.047	0.047	0.000	0.000	0.000	0.000
180	A	424	ASP	-1	-0.869	-0.936	28.580	-9.961	-9.961	0.000	0.000	0.000	0.000
181	A	425	GLU	-1	-0.785	-0.864	25.888	-11.983	-11.983	0.000	0.000	0.000	0.000
182	A	426	HIS	0	-0.052	-0.012	21.663	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	427	LYS	1	0.866	0.918	27.087	10.703	10.703	0.000	0.000	0.000	0.000
184	A	428	ALA	0	-0.048	-0.019	26.525	0.192	0.192	0.000	0.000	0.000	0.000
185	A	429	ALA	0	0.048	0.032	26.964	-0.142	-0.142	0.000	0.000	0.000	0.000
186	A	430	VAL	0	-0.003	-0.006	22.786	-0.546	-0.546	0.000	0.000	0.000	0.000
187	A	431	LYS	1	0.846	0.936	21.590	14.115	14.115	0.000	0.000	0.000	0.000
188	A	432	ALA	0	-0.034	0.000	17.729	-0.290	-0.290	0.000	0.000	0.000	0.000
189	A	433	MET	0	0.015	-0.010	18.393	0.174	0.174	0.000	0.000	0.000	0.000
190	A	434	ALA	0	-0.012	-0.004	14.669	-0.238	-0.238	0.000	0.000	0.000	0.000
191	A	435	TRP	0	0.014	0.002	16.618	0.021	0.021	0.000	0.000	0.000	0.000
192	A	436	SER	0	-0.015	0.001	13.041	-0.913	-0.913	0.000	0.000	0.000	0.000
193	A	437	PRO	0	-0.022	-0.008	12.114	1.302	1.302	0.000	0.000	0.000	0.000
194	A	438	HIS	0	-0.041	-0.012	9.257	2.424	2.424	0.000	0.000	0.000	0.000
195	A	439	LYS	1	0.877	0.935	14.308	16.743	16.743	0.000	0.000	0.000	0.000
196	A	440	ARG	1	0.901	0.940	17.191	13.120	13.120	0.000	0.000	0.000	0.000
197	A	441	GLY	0	0.008	0.005	20.432	0.193	0.193	0.000	0.000	0.000	0.000
198	A	442	VAL	0	-0.003	0.008	16.117	0.306	0.306	0.000	0.000	0.000	0.000
199	A	443	LEU	0	-0.030	-0.017	17.939	-0.596	-0.596	0.000	0.000	0.000	0.000
200	A	444	ALA	0	-0.002	0.007	15.188	0.151	0.151	0.000	0.000	0.000	0.000
201	A	445	THR	0	0.031	-0.008	17.186	0.294	0.294	0.000	0.000	0.000	0.000
202	A	446	GLY	0	0.022	0.010	18.828	-0.420	-0.420	0.000	0.000	0.000	0.000
203	A	447	GLY	0	0.010	0.027	19.652	0.448	0.448	0.000	0.000	0.000	0.000
204	A	448	GLY	0	0.086	0.033	22.085	-0.504	-0.504	0.000	0.000	0.000	0.000
205	A	449	THR	0	0.020	-0.022	24.586	-0.176	-0.176	0.000	0.000	0.000	0.000
206	A	450	ALA	0	0.010	0.004	26.362	-0.113	-0.113	0.000	0.000	0.000	0.000
207	A	451	ASP	-1	-0.791	-0.874	23.908	-12.761	-12.761	0.000	0.000	0.000	0.000
208	A	452	ARG	1	0.757	0.849	21.724	13.010	13.010	0.000	0.000	0.000	0.000
209	A	453	ARG	1	0.864	0.955	20.207	12.576	12.576	0.000	0.000	0.000	0.000
210	A	454	LEU	0	0.052	0.025	13.245	0.229	0.229	0.000	0.000	0.000	0.000
211	A	455	LYS	1	0.786	0.876	17.908	13.158	13.158	0.000	0.000	0.000	0.000
212	A	456	ILE	0	0.020	0.003	14.457	-0.446	-0.446	0.000	0.000	0.000	0.000
213	A	457	TRP	0	0.001	-0.017	18.150	0.896	0.896	0.000	0.000	0.000	0.000
214	A	458	ASN	0	0.031	0.006	20.397	-1.162	-1.162	0.000	0.000	0.000	0.000
215	A	459	VAL	0	0.099	0.032	22.083	0.731	0.731	0.000	0.000	0.000	0.000
216	A	460	ASN	0	-0.054	-0.032	24.449	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	461	THR	0	-0.041	-0.003	24.930	0.114	0.114	0.000	0.000	0.000	0.000
218	A	462	SER	0	-0.033	-0.014	26.575	0.211	0.211	0.000	0.000	0.000	0.000
219	A	463	ILE	0	0.033	0.021	23.401	0.245	0.245	0.000	0.000	0.000	0.000
220	A	464	LYS	1	0.814	0.894	21.986	12.118	12.118	0.000	0.000	0.000	0.000
221	A	465	MET	0	-0.039	-0.014	17.405	0.121	0.121	0.000	0.000	0.000	0.000
222	A	466	SER	0	0.023	0.000	16.643	-0.606	-0.606	0.000	0.000	0.000	0.000
223	A	467	ASP	-1	-0.772	-0.856	18.584	-13.253	-13.253	0.000	0.000	0.000	0.000
224	A	468	ILE	0	0.015	0.022	15.219	0.368	0.368	0.000	0.000	0.000	0.000
225	A	469	ASP	-1	-0.830	-0.883	18.446	-13.861	-13.861	0.000	0.000	0.000	0.000
226	A	470	SER	0	0.022	-0.008	16.465	-0.542	-0.542	0.000	0.000	0.000	0.000
227	A	471	GLY	0	-0.001	-0.007	17.844	-0.330	-0.330	0.000	0.000	0.000	0.000
228	A	472	SER	0	-0.121	-0.068	19.021	0.310	0.310	0.000	0.000	0.000	0.000
229	A	473	GLN	0	0.032	0.013	20.516	-0.391	-0.391	0.000	0.000	0.000	0.000
230	A	474	ILE	0	-0.021	0.004	16.964	-0.553	-0.553	0.000	0.000	0.000	0.000
231	A	475	CYS	0	-0.059	-0.013	18.783	1.058	1.058	0.000	0.000	0.000	0.000
232	A	476	ASN	0	-0.007	-0.028	16.674	0.193	0.193	0.000	0.000	0.000	0.000
233	A	477	MET	0	-0.051	-0.018	13.711	-0.829	-0.829	0.000	0.000	0.000	0.000
234	A	478	VAL	0	-0.018	0.005	9.983	1.047	1.047	0.000	0.000	0.000	0.000
235	A	479	TRP	0	0.056	0.017	9.742	-2.245	-2.245	0.000	0.000	0.000	0.000
236	A	480	SER	0	-0.047	-0.016	5.089	3.488	3.488	0.000	0.000	0.000	0.000
237	A	481	LYS	1	0.883	0.929	7.781	23.902	23.902	0.000	0.000	0.000	0.000
238	A	482	ASN	0	-0.055	-0.056	7.019	3.572	3.572	0.000	0.000	0.000	0.000
239	A	483	THR	0	-0.042	-0.039	3.221	2.344	2.981	0.032	-0.232	-0.437	0.000
240	A	484	ASN	0	-0.003	0.002	6.337	3.701	3.701	0.000	0.000	0.000	0.000
241	A	485	GLU	-1	-0.715	-0.833	1.722	-139.631	-140.590	19.928	-10.880	-8.088	-0.144
242	A	486	LEU	0	0.018	0.004	6.294	3.658	3.658	0.000	0.000	0.000	0.000
243	A	487	VAL	0	-0.021	0.001	7.035	-2.746	-2.746	0.000	0.000	0.000	0.000
244	A	488	THR	0	-0.015	-0.012	9.371	2.117	2.117	0.000	0.000	0.000	0.000
245	A	489	SER	0	-0.005	-0.019	12.867	-1.069	-1.069	0.000	0.000	0.000	0.000
246	A	490	HIS	0	0.009	0.029	14.930	-0.407	-0.407	0.000	0.000	0.000	0.000
247	A	491	GLY	0	0.080	0.026	18.235	0.257	0.257	0.000	0.000	0.000	0.000
248	A	492	TYR	0	-0.016	0.010	21.956	-0.301	-0.301	0.000	0.000	0.000	0.000
249	A	493	SER	0	0.027	-0.012	23.693	-0.190	-0.190	0.000	0.000	0.000	0.000
250	A	494	LYS	1	0.886	0.932	19.335	14.952	14.952	0.000	0.000	0.000	0.000
251	A	495	TYR	0	0.013	0.038	19.174	-0.573	-0.573	0.000	0.000	0.000	0.000
252	A	496	ASN	0	-0.022	-0.025	14.842	-0.267	-0.267	0.000	0.000	0.000	0.000
253	A	497	LEU	0	0.070	0.041	11.050	0.720	0.720	0.000	0.000	0.000	0.000
254	A	498	THR	0	-0.059	-0.041	10.767	-0.954	-0.954	0.000	0.000	0.000	0.000
255	A	499	LEU	0	0.002	0.010	2.945	1.499	2.144	0.122	-0.195	-0.572	0.001
256	A	500	TRP	0	-0.005	-0.024	7.206	-0.460	-0.460	0.000	0.000	0.000	0.000
257	A	501	ASP	-1	-0.729	-0.856	5.504	-41.655	-41.655	0.000	0.000	0.000	0.000
258	A	502	CYS	0	-0.098	-0.013	6.563	0.483	0.483	0.000	0.000	0.000	0.000
259	A	503	ASN	0	-0.065	-0.036	7.456	5.261	5.261	0.000	0.000	0.000	0.000
260	A	504	SER	0	-0.025	-0.007	9.475	2.594	2.594	0.000	0.000	0.000	0.000
261	A	505	MET	0	-0.017	-0.020	10.165	-2.492	-2.492	0.000	0.000	0.000	0.000
262	A	506	ASP	-1	-0.871	-0.948	10.115	-21.355	-21.355	0.000	0.000	0.000	0.000
263	A	507	PRO	0	-0.076	-0.033	8.727	-3.357	-3.357	0.000	0.000	0.000	0.000
264	A	508	ILE	0	0.018	0.014	3.577	0.406	1.008	0.013	-0.130	-0.485	0.000
265	A	509	ALA	0	-0.028	-0.025	6.411	1.308	1.308	0.000	0.000	0.000	0.000
266	A	510	ILE	0	-0.023	-0.008	8.538	1.315	1.315	0.000	0.000	0.000	0.000
267	A	511	LEU	0	-0.026	-0.007	7.855	0.791	0.791	0.000	0.000	0.000	0.000
268	A	512	LYS	1	0.999	0.985	12.220	19.599	19.599	0.000	0.000	0.000	0.000
269	A	513	GLY	0	0.028	0.003	15.835	-0.450	-0.450	0.000	0.000	0.000	0.000
270	A	514	HIS	0	-0.049	0.003	16.808	-0.196	-0.196	0.000	0.000	0.000	0.000
271	A	515	SER	0	-0.017	-0.014	20.000	0.162	0.162	0.000	0.000	0.000	0.000
272	A	516	PHE	0	-0.004	0.003	22.793	0.558	0.558	0.000	0.000	0.000	0.000
273	A	517	ARG	1	0.818	0.909	21.827	10.998	10.998	0.000	0.000	0.000	0.000
274	A	518	VAL	0	0.036	0.006	16.131	0.092	0.092	0.000	0.000	0.000	0.000
275	A	519	LEU	0	-0.041	0.007	18.689	-0.641	-0.641	0.000	0.000	0.000	0.000
276	A	520	HIS	0	0.015	0.027	19.712	-0.371	-0.371	0.000	0.000	0.000	0.000
277	A	521	LEU	0	0.000	-0.009	12.568	-0.718	-0.718	0.000	0.000	0.000	0.000
278	A	522	THR	0	0.024	0.023	14.664	0.314	0.314	0.000	0.000	0.000	0.000
279	A	523	LEU	0	-0.020	-0.006	8.950	-1.462	-1.462	0.000	0.000	0.000	0.000
280	A	524	SER	0	0.041	0.019	11.628	0.706	0.706	0.000	0.000	0.000	0.000
281	A	525	ASN	0	0.005	-0.017	12.819	-1.493	-1.493	0.000	0.000	0.000	0.000
282	A	526	ASP	-1	-0.794	-0.871	11.925	-24.576	-24.576	0.000	0.000	0.000	0.000
283	A	527	GLY	0	-0.001	0.008	9.986	-1.325	-1.325	0.000	0.000	0.000	0.000
284	A	528	THR	0	-0.043	-0.033	7.228	-3.893	-3.893	0.000	0.000	0.000	0.000
285	A	529	THR	0	0.001	-0.001	7.030	-3.793	-3.793	0.000	0.000	0.000	0.000
286	A	530	VAL	0	-0.005	0.014	7.981	1.155	1.155	0.000	0.000	0.000	0.000
287	A	531	VAL	0	0.005	0.001	10.505	0.146	0.146	0.000	0.000	0.000	0.000
288	A	532	SER	0	-0.048	-0.040	14.012	-0.334	-0.334	0.000	0.000	0.000	0.000
289	A	533	GLY	0	0.065	0.025	15.782	0.483	0.483	0.000	0.000	0.000	0.000
290	A	534	ALA	0	-0.063	-0.032	19.563	-0.178	-0.178	0.000	0.000	0.000	0.000
291	A	535	GLY	0	0.086	0.038	22.178	0.229	0.229	0.000	0.000	0.000	0.000
292	A	536	ASP	-1	-0.794	-0.861	22.167	-14.104	-14.104	0.000	0.000	0.000	0.000
293	A	537	GLU	-1	-0.817	-0.888	25.204	-10.519	-10.519	0.000	0.000	0.000	0.000
294	A	538	THR	0	-0.029	-0.008	21.016	-0.395	-0.395	0.000	0.000	0.000	0.000
295	A	539	LEU	0	0.041	0.004	19.102	-0.439	-0.439	0.000	0.000	0.000	0.000
296	A	540	ARG	1	0.797	0.896	15.431	16.094	16.094	0.000	0.000	0.000	0.000
297	A	541	TYR	0	0.031	0.016	13.283	-0.803	-0.803	0.000	0.000	0.000	0.000
298	A	542	TRP	0	-0.002	-0.021	9.038	-0.506	-0.506	0.000	0.000	0.000	0.000
299	A	543	LYS	1	0.862	0.927	5.740	40.423	40.423	0.000	0.000	0.000	0.000
300	A	544	LEU	0	-0.003	-0.009	4.176	-1.375	-1.086	-0.001	-0.117	-0.171	0.000
301	A	545	PHE	0	-0.027	-0.007	2.104	-26.857	-24.770	3.220	-2.060	-3.247	-0.028
302	A	546	ASP	-1	-0.864	-0.920	3.910	-41.451	-41.211	0.000	-0.042	-0.198	0.000
303	A	547	LYS	1	0.903	0.952	6.558	23.529	23.529	0.000	0.000	0.000	0.000
304	A	548	PRO	0	0.022	0.029	10.124	-0.237	-0.237	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:245:ARG)