FMO DATABASE

FMODB ID: K9L13

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4626451.47929
FMO2-HF: Nuclear repulsion	4507081.371343
FMO2-HF: Total energy	-119370.107948
FMO2-MP2: Total energy	-119716.670485

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.
-155.339	-145.236	15.734	-11.854	-13.98	-0.117

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 : 0.898 / q_NPA : 0.937

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	0.019	0.026	2.443	-9.365	-6.268	3.154	-2.001	-4.249	0.002
4	A	248	ALA	0	0.005	0.007	4.524	7.126	7.259	-0.001	-0.015	-0.117	0.000
5	A	249	LYS	1	0.940	0.954	7.623	24.758	24.758	0.000	0.000	0.000	0.000
6	A	250	VAL	0	-0.006	-0.006	10.462	1.928	1.928	0.000	0.000	0.000	0.000
7	A	251	PRO	0	-0.029	0.010	11.324	-1.661	-1.661	0.000	0.000	0.000	0.000
8	A	252	TYR	0	0.001	-0.029	10.386	1.592	1.592	0.000	0.000	0.000	0.000
9	A	253	ARG	1	0.954	0.974	13.736	17.720	17.720	0.000	0.000	0.000	0.000
10	A	254	VAL	0	-0.001	-0.004	15.982	-0.924	-0.924	0.000	0.000	0.000	0.000
11	A	255	LEU	0	-0.060	-0.022	18.689	0.504	0.504	0.000	0.000	0.000	0.000
12	A	256	ASP	-1	-0.873	-0.940	21.502	-11.613	-11.613	0.000	0.000	0.000	0.000
13	A	257	ALA	0	-0.039	-0.025	23.267	0.004	0.004	0.000	0.000	0.000	0.000
14	A	258	PRO	0	0.071	0.034	25.274	0.023	0.023	0.000	0.000	0.000	0.000
15	A	259	SER	0	-0.015	-0.047	28.811	0.195	0.195	0.000	0.000	0.000	0.000
16	A	260	LEU	0	-0.063	-0.004	22.168	0.011	0.011	0.000	0.000	0.000	0.000
17	A	261	ALA	0	0.025	0.014	26.886	0.015	0.015	0.000	0.000	0.000	0.000
18	A	262	ASP	-1	-0.869	-0.960	26.026	-12.198	-12.198	0.000	0.000	0.000	0.000
19	A	263	ASP	-1	-0.836	-0.921	27.408	-10.149	-10.149	0.000	0.000	0.000	0.000
20	A	264	PHE	0	-0.039	-0.037	23.337	-0.439	-0.439	0.000	0.000	0.000	0.000
21	A	265	TYR	0	-0.074	-0.074	25.004	-0.493	-0.493	0.000	0.000	0.000	0.000
22	A	266	TYR	0	0.048	0.053	26.248	0.067	0.067	0.000	0.000	0.000	0.000
23	A	267	SER	0	-0.020	-0.034	21.305	-0.733	-0.733	0.000	0.000	0.000	0.000
24	A	268	LEU	0	-0.061	-0.021	22.979	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	269	ILE	0	0.020	0.006	17.448	0.153	0.153	0.000	0.000	0.000	0.000
26	A	270	ASP	-1	-0.834	-0.932	19.384	-15.661	-15.661	0.000	0.000	0.000	0.000
27	A	271	TRP	0	-0.064	-0.025	15.041	0.005	0.005	0.000	0.000	0.000	0.000
28	A	272	SER	0	0.004	0.012	18.546	-0.527	-0.527	0.000	0.000	0.000	0.000
29	A	273	SER	0	0.009	-0.030	19.418	-0.610	-0.610	0.000	0.000	0.000	0.000
30	A	274	THR	0	-0.058	-0.019	20.659	-0.226	-0.226	0.000	0.000	0.000	0.000
31	A	275	ASP	-1	-0.830	-0.901	17.347	-17.466	-17.466	0.000	0.000	0.000	0.000
32	A	276	VAL	0	0.000	0.004	19.926	0.151	0.151	0.000	0.000	0.000	0.000
33	A	277	LEU	0	-0.039	-0.012	18.119	-0.310	-0.310	0.000	0.000	0.000	0.000
34	A	278	ALA	0	-0.007	-0.012	21.023	0.641	0.641	0.000	0.000	0.000	0.000
35	A	279	VAL	0	0.017	-0.009	22.639	-0.598	-0.598	0.000	0.000	0.000	0.000
36	A	280	ALA	0	-0.013	-0.003	24.478	0.495	0.495	0.000	0.000	0.000	0.000
37	A	281	LEU	0	-0.034	-0.011	25.588	-0.344	-0.344	0.000	0.000	0.000	0.000
38	A	282	GLY	0	0.050	0.026	28.985	0.358	0.358	0.000	0.000	0.000	0.000
39	A	283	LYS	1	0.875	0.938	32.094	8.219	8.219	0.000	0.000	0.000	0.000
40	A	284	SER	0	0.009	-0.015	32.287	0.235	0.235	0.000	0.000	0.000	0.000
41	A	285	ILE	0	-0.015	-0.003	28.018	-0.392	-0.392	0.000	0.000	0.000	0.000
42	A	286	PHE	0	-0.001	0.004	27.227	0.243	0.243	0.000	0.000	0.000	0.000
43	A	287	LEU	0	-0.033	-0.027	25.426	-0.424	-0.424	0.000	0.000	0.000	0.000
44	A	288	THR	0	-0.022	-0.012	22.106	0.197	0.197	0.000	0.000	0.000	0.000
45	A	289	ASP	-1	-0.826	-0.911	22.735	-13.339	-13.339	0.000	0.000	0.000	0.000
46	A	290	ASN	0	-0.016	-0.022	16.086	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	291	ASN	0	-0.064	-0.027	20.175	-0.896	-0.896	0.000	0.000	0.000	0.000
48	A	292	THR	0	-0.049	-0.007	21.962	0.128	0.128	0.000	0.000	0.000	0.000
49	A	293	GLY	0	-0.028	-0.007	23.392	0.175	0.175	0.000	0.000	0.000	0.000
50	A	294	ASP	-1	-0.946	-0.981	24.276	-10.237	-10.237	0.000	0.000	0.000	0.000
51	A	295	VAL	0	0.012	0.001	26.006	-0.410	-0.410	0.000	0.000	0.000	0.000
52	A	296	VAL	0	-0.039	-0.016	28.172	0.510	0.510	0.000	0.000	0.000	0.000
53	A	297	HIS	0	0.013	0.007	29.718	-0.359	-0.359	0.000	0.000	0.000	0.000
54	A	298	LEU	0	-0.086	-0.047	30.113	0.318	0.318	0.000	0.000	0.000	0.000
55	A	299	CYS	0	-0.039	-0.019	33.107	-0.237	-0.237	0.000	0.000	0.000	0.000
56	A	300	ASP	-1	-0.768	-0.852	34.444	-8.913	-8.913	0.000	0.000	0.000	0.000
57	A	301	THR	0	-0.057	-0.028	35.711	0.177	0.177	0.000	0.000	0.000	0.000
58	A	302	GLU	-1	-0.892	-0.955	38.379	-7.252	-7.252	0.000	0.000	0.000	0.000
59	A	303	ASN	0	-0.089	-0.043	37.967	-0.113	-0.113	0.000	0.000	0.000	0.000
60	A	304	GLU	-1	-0.887	-0.968	33.012	-9.454	-9.454	0.000	0.000	0.000	0.000
61	A	305	TYR	0	-0.015	0.003	30.823	0.056	0.056	0.000	0.000	0.000	0.000
62	A	306	THR	0	-0.058	-0.025	30.295	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	307	SER	0	-0.025	-0.029	27.224	-0.269	-0.269	0.000	0.000	0.000	0.000
64	A	308	LEU	0	-0.015	-0.007	23.648	0.372	0.372	0.000	0.000	0.000	0.000
65	A	309	SER	0	-0.011	0.003	23.525	-0.396	-0.396	0.000	0.000	0.000	0.000
66	A	310	TRP	0	0.035	0.009	21.754	0.972	0.972	0.000	0.000	0.000	0.000
67	A	311	ILE	0	-0.059	-0.004	24.583	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	312	GLY	0	0.037	0.003	23.990	-0.399	-0.399	0.000	0.000	0.000	0.000
69	A	313	ALA	0	-0.009	-0.009	23.702	-0.488	-0.488	0.000	0.000	0.000	0.000
70	A	314	GLY	0	0.022	0.021	24.685	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	315	SER	0	-0.019	-0.035	25.369	0.030	0.030	0.000	0.000	0.000	0.000
72	A	316	HIS	0	-0.004	0.017	28.708	0.115	0.115	0.000	0.000	0.000	0.000
73	A	317	LEU	0	0.034	0.032	26.032	-0.378	-0.378	0.000	0.000	0.000	0.000
74	A	318	ALA	0	-0.036	-0.014	28.322	0.492	0.492	0.000	0.000	0.000	0.000
75	A	319	VAL	0	0.022	0.001	28.813	-0.415	-0.415	0.000	0.000	0.000	0.000
76	A	320	GLY	0	0.012	0.021	30.640	0.373	0.373	0.000	0.000	0.000	0.000
77	A	321	GLN	0	0.053	0.012	32.428	0.024	0.024	0.000	0.000	0.000	0.000
78	A	322	ALA	0	0.070	0.016	34.951	0.023	0.023	0.000	0.000	0.000	0.000
79	A	323	ASN	0	-0.011	-0.016	36.281	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	324	GLY	0	-0.005	0.005	37.027	0.189	0.189	0.000	0.000	0.000	0.000
81	A	325	LEU	0	-0.025	-0.008	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	326	VAL	0	0.011	-0.004	32.989	-0.301	-0.301	0.000	0.000	0.000	0.000
83	A	327	GLU	-1	-0.871	-0.939	34.507	-8.227	-8.227	0.000	0.000	0.000	0.000
84	A	328	ILE	0	-0.033	-0.008	32.397	-0.361	-0.361	0.000	0.000	0.000	0.000
85	A	329	TYR	0	0.011	-0.015	32.129	0.356	0.356	0.000	0.000	0.000	0.000
86	A	330	ASP	-1	-0.899	-0.954	32.324	-9.409	-9.409	0.000	0.000	0.000	0.000
87	A	331	VAL	0	0.052	0.015	28.239	0.227	0.227	0.000	0.000	0.000	0.000
88	A	332	MET	0	-0.017	-0.002	31.297	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	333	LYS	1	0.872	0.934	33.226	8.273	8.273	0.000	0.000	0.000	0.000
90	A	334	ARG	1	0.960	0.994	32.864	9.532	9.532	0.000	0.000	0.000	0.000
91	A	335	LYS	1	0.932	0.984	35.474	7.944	7.944	0.000	0.000	0.000	0.000
92	A	336	CYS	0	0.036	0.022	36.513	-0.219	-0.219	0.000	0.000	0.000	0.000
93	A	337	ILE	0	-0.063	-0.044	36.390	0.310	0.310	0.000	0.000	0.000	0.000
94	A	338	ARG	1	0.847	0.919	37.587	8.120	8.120	0.000	0.000	0.000	0.000
95	A	339	THR	0	0.078	0.042	37.870	-0.202	-0.202	0.000	0.000	0.000	0.000
96	A	340	LEU	0	-0.058	-0.030	35.758	0.220	0.220	0.000	0.000	0.000	0.000
97	A	341	SER	0	0.049	0.025	38.875	-0.129	-0.129	0.000	0.000	0.000	0.000
98	A	342	GLY	0	0.024	0.006	40.201	-0.128	-0.128	0.000	0.000	0.000	0.000
99	A	343	HIS	0	-0.037	-0.005	35.535	-0.151	-0.151	0.000	0.000	0.000	0.000
100	A	344	ILE	0	-0.046	-0.024	39.489	0.117	0.117	0.000	0.000	0.000	0.000
101	A	345	ASP	-1	-0.783	-0.896	38.451	-8.125	-8.125	0.000	0.000	0.000	0.000
102	A	346	ARG	1	0.731	0.872	32.319	9.586	9.586	0.000	0.000	0.000	0.000
103	A	347	VAL	0	-0.011	0.010	31.166	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	348	ALA	0	0.035	0.032	28.828	-0.158	-0.158	0.000	0.000	0.000	0.000
105	A	349	CYS	0	-0.095	-0.020	26.261	-0.470	-0.470	0.000	0.000	0.000	0.000
106	A	350	LEU	0	0.019	-0.007	26.210	0.453	0.453	0.000	0.000	0.000	0.000
107	A	351	SER	0	-0.006	0.005	23.625	-0.608	-0.608	0.000	0.000	0.000	0.000
108	A	352	TRP	0	0.018	0.007	25.210	0.706	0.706	0.000	0.000	0.000	0.000
109	A	353	ASN	0	-0.023	-0.016	25.481	-0.651	-0.651	0.000	0.000	0.000	0.000
110	A	354	ASN	0	-0.020	-0.016	27.160	0.178	0.178	0.000	0.000	0.000	0.000
111	A	355	HIS	0	0.015	0.003	29.096	-0.181	-0.181	0.000	0.000	0.000	0.000
112	A	356	VAL	0	0.005	0.013	31.192	0.321	0.321	0.000	0.000	0.000	0.000
113	A	357	LEU	0	-0.019	0.002	29.497	-0.423	-0.423	0.000	0.000	0.000	0.000
114	A	358	THR	0	-0.001	-0.011	29.296	0.250	0.250	0.000	0.000	0.000	0.000
115	A	359	SER	0	-0.026	-0.013	29.626	-0.336	-0.336	0.000	0.000	0.000	0.000
116	A	360	GLY	0	0.042	0.012	30.881	0.227	0.227	0.000	0.000	0.000	0.000
117	A	361	SER	0	-0.033	-0.032	31.747	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	362	ARG	1	0.853	0.931	34.100	8.548	8.548	0.000	0.000	0.000	0.000
119	A	363	ASP	-1	-0.803	-0.885	35.559	-8.117	-8.117	0.000	0.000	0.000	0.000
120	A	364	HIS	0	0.034	-0.005	36.450	-0.305	-0.305	0.000	0.000	0.000	0.000
121	A	365	ARG	1	0.900	0.958	36.203	7.519	7.519	0.000	0.000	0.000	0.000
122	A	366	ILE	0	0.007	-0.007	31.240	-0.279	-0.279	0.000	0.000	0.000	0.000
123	A	367	LEU	0	-0.065	-0.021	34.172	0.292	0.292	0.000	0.000	0.000	0.000
124	A	368	HIS	0	0.041	0.036	31.184	-0.391	-0.391	0.000	0.000	0.000	0.000
125	A	369	ARG	1	0.865	0.907	34.321	9.039	9.039	0.000	0.000	0.000	0.000
126	A	370	ASP	-1	-0.794	-0.888	34.794	-8.727	-8.727	0.000	0.000	0.000	0.000
127	A	371	VAL	0	0.010	0.004	33.550	0.232	0.232	0.000	0.000	0.000	0.000
128	A	372	ARG	1	0.804	0.898	36.297	8.533	8.533	0.000	0.000	0.000	0.000
129	A	373	MET	0	0.007	0.014	38.778	0.180	0.180	0.000	0.000	0.000	0.000
130	A	374	PRO	0	0.002	-0.004	41.184	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	375	ASP	-1	-0.910	-0.948	42.470	-7.081	-7.081	0.000	0.000	0.000	0.000
132	A	376	PRO	0	-0.026	-0.012	40.859	-0.214	-0.214	0.000	0.000	0.000	0.000
133	A	377	PHE	0	-0.012	-0.030	38.759	-0.274	-0.274	0.000	0.000	0.000	0.000
134	A	378	PHE	0	-0.014	0.001	35.641	0.179	0.179	0.000	0.000	0.000	0.000
135	A	379	GLU	-1	-0.849	-0.906	37.553	-7.777	-7.777	0.000	0.000	0.000	0.000
136	A	380	THR	0	-0.071	-0.043	37.998	-0.227	-0.227	0.000	0.000	0.000	0.000
137	A	381	ILE	0	-0.011	-0.005	34.060	0.110	0.110	0.000	0.000	0.000	0.000
138	A	382	GLU	-1	-0.913	-0.966	36.835	-7.806	-7.806	0.000	0.000	0.000	0.000
139	A	383	SER	0	-0.002	0.002	34.604	0.013	0.013	0.000	0.000	0.000	0.000
140	A	384	HIS	1	0.778	0.891	30.093	9.911	9.911	0.000	0.000	0.000	0.000
141	A	385	THR	0	0.010	0.009	35.257	0.214	0.214	0.000	0.000	0.000	0.000
142	A	386	GLN	0	-0.031	-0.034	34.505	0.014	0.014	0.000	0.000	0.000	0.000
143	A	387	GLU	-1	-0.726	-0.822	31.288	-9.800	-9.800	0.000	0.000	0.000	0.000
144	A	388	VAL	0	-0.014	-0.005	29.477	-0.293	-0.293	0.000	0.000	0.000	0.000
145	A	389	CYS	0	-0.014	-0.012	26.721	0.064	0.064	0.000	0.000	0.000	0.000
146	A	390	GLY	0	0.014	0.017	24.578	-0.566	-0.566	0.000	0.000	0.000	0.000
147	A	391	LEU	0	0.015	-0.014	24.270	0.432	0.432	0.000	0.000	0.000	0.000
148	A	392	LYS	1	0.870	0.953	18.115	15.534	15.534	0.000	0.000	0.000	0.000
149	A	393	TRP	0	0.035	0.010	22.915	0.167	0.167	0.000	0.000	0.000	0.000
150	A	394	ASN	0	-0.075	-0.029	20.911	-0.754	-0.754	0.000	0.000	0.000	0.000
151	A	395	VAL	0	0.011	0.013	21.950	-0.401	-0.401	0.000	0.000	0.000	0.000
152	A	396	ALA	0	0.011	0.012	21.691	0.404	0.404	0.000	0.000	0.000	0.000
153	A	397	ASP	-1	-0.895	-0.955	23.197	-12.585	-12.585	0.000	0.000	0.000	0.000
154	A	398	ASN	0	0.029	0.005	25.136	-0.228	-0.228	0.000	0.000	0.000	0.000
155	A	399	LYS	1	0.911	0.953	25.368	11.770	11.770	0.000	0.000	0.000	0.000
156	A	400	LEU	0	0.055	0.046	25.421	-0.490	-0.490	0.000	0.000	0.000	0.000
157	A	401	ALA	0	0.006	0.015	23.550	0.241	0.241	0.000	0.000	0.000	0.000
158	A	402	SER	0	0.032	-0.003	25.663	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	403	GLY	0	0.012	0.007	26.044	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	404	GLY	0	0.016	0.013	27.041	0.112	0.112	0.000	0.000	0.000	0.000
161	A	405	ASN	0	0.009	0.000	29.124	-0.596	-0.596	0.000	0.000	0.000	0.000
162	A	406	ASP	-1	-0.758	-0.881	31.157	-9.529	-9.529	0.000	0.000	0.000	0.000
163	A	407	ASN	0	-0.038	-0.024	29.139	0.026	0.026	0.000	0.000	0.000	0.000
164	A	408	VAL	0	0.005	0.024	29.249	-0.251	-0.251	0.000	0.000	0.000	0.000
165	A	409	VAL	0	-0.029	-0.031	24.836	-0.283	-0.283	0.000	0.000	0.000	0.000
166	A	410	HIS	0	0.021	0.028	27.995	0.146	0.146	0.000	0.000	0.000	0.000
167	A	411	VAL	0	-0.011	-0.013	25.958	-0.471	-0.471	0.000	0.000	0.000	0.000
168	A	412	TYR	0	0.045	0.025	28.573	0.283	0.283	0.000	0.000	0.000	0.000
169	A	413	GLU	-1	-0.957	-0.976	29.571	-10.084	-10.084	0.000	0.000	0.000	0.000
170	A	414	GLY	0	0.011	-0.013	30.419	0.343	0.343	0.000	0.000	0.000	0.000
171	A	415	THR	0	-0.032	-0.026	31.782	-0.147	-0.147	0.000	0.000	0.000	0.000
172	A	416	SER	0	-0.018	0.001	34.261	0.346	0.346	0.000	0.000	0.000	0.000
173	A	417	LYS	1	0.992	0.994	35.124	7.471	7.471	0.000	0.000	0.000	0.000
174	A	418	SER	0	-0.012	-0.003	37.039	0.034	0.034	0.000	0.000	0.000	0.000
175	A	419	PRO	0	-0.038	-0.010	32.674	-0.106	-0.106	0.000	0.000	0.000	0.000
176	A	420	ILE	0	-0.032	-0.020	30.991	0.205	0.205	0.000	0.000	0.000	0.000
177	A	421	LEU	0	-0.031	-0.025	28.105	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	422	THR	0	0.014	-0.010	30.926	0.018	0.018	0.000	0.000	0.000	0.000
179	A	423	PHE	0	-0.047	-0.018	25.407	0.060	0.060	0.000	0.000	0.000	0.000
180	A	424	ASP	-1	-0.886	-0.949	29.098	-9.766	-9.766	0.000	0.000	0.000	0.000
181	A	425	GLU	-1	-0.822	-0.909	26.937	-11.647	-11.647	0.000	0.000	0.000	0.000
182	A	426	HIS	0	-0.074	-0.028	22.202	-0.133	-0.133	0.000	0.000	0.000	0.000
183	A	427	LYS	1	0.910	0.945	27.574	10.402	10.402	0.000	0.000	0.000	0.000
184	A	428	ALA	0	-0.053	-0.023	26.824	0.188	0.188	0.000	0.000	0.000	0.000
185	A	429	ALA	0	0.052	0.035	27.164	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	430	VAL	0	-0.007	-0.003	23.196	-0.532	-0.532	0.000	0.000	0.000	0.000
187	A	431	LYS	1	0.851	0.935	21.634	14.092	14.092	0.000	0.000	0.000	0.000
188	A	432	ALA	0	-0.039	0.000	17.992	-0.287	-0.287	0.000	0.000	0.000	0.000
189	A	433	MET	0	0.017	-0.014	18.812	0.292	0.292	0.000	0.000	0.000	0.000
190	A	434	ALA	0	-0.026	-0.017	15.058	-0.265	-0.265	0.000	0.000	0.000	0.000
191	A	435	TRP	0	0.003	0.001	17.048	0.076	0.076	0.000	0.000	0.000	0.000
192	A	436	SER	0	-0.029	-0.002	13.498	-0.861	-0.861	0.000	0.000	0.000	0.000
193	A	437	PRO	0	-0.010	-0.002	12.653	1.218	1.218	0.000	0.000	0.000	0.000
194	A	438	HIS	0	-0.052	-0.017	9.736	2.361	2.361	0.000	0.000	0.000	0.000
195	A	439	LYS	1	0.929	0.965	14.408	16.712	16.712	0.000	0.000	0.000	0.000
196	A	440	ARG	1	0.959	0.976	17.323	12.999	12.999	0.000	0.000	0.000	0.000
197	A	441	GLY	0	0.011	0.014	20.682	0.176	0.176	0.000	0.000	0.000	0.000
198	A	442	VAL	0	0.000	0.012	16.500	0.297	0.297	0.000	0.000	0.000	0.000
199	A	443	LEU	0	-0.016	-0.011	18.537	-0.588	-0.588	0.000	0.000	0.000	0.000
200	A	444	ALA	0	-0.007	0.006	15.718	0.134	0.134	0.000	0.000	0.000	0.000
201	A	445	THR	0	0.019	-0.009	17.732	0.245	0.245	0.000	0.000	0.000	0.000
202	A	446	GLY	0	0.021	0.007	19.204	-0.371	-0.371	0.000	0.000	0.000	0.000
203	A	447	GLY	0	0.009	0.027	20.050	0.412	0.412	0.000	0.000	0.000	0.000
204	A	448	GLY	0	0.082	0.031	22.382	-0.485	-0.485	0.000	0.000	0.000	0.000
205	A	449	THR	0	0.026	-0.023	24.848	-0.176	-0.176	0.000	0.000	0.000	0.000
206	A	450	ALA	0	0.000	-0.002	26.578	-0.104	-0.104	0.000	0.000	0.000	0.000
207	A	451	ASP	-1	-0.794	-0.875	24.418	-12.403	-12.403	0.000	0.000	0.000	0.000
208	A	452	ARG	1	0.851	0.936	22.126	12.473	12.473	0.000	0.000	0.000	0.000
209	A	453	ARG	1	0.893	0.986	20.668	12.249	12.249	0.000	0.000	0.000	0.000
210	A	454	LEU	0	0.051	0.027	13.954	0.159	0.159	0.000	0.000	0.000	0.000
211	A	455	LYS	1	0.800	0.903	18.550	12.861	12.861	0.000	0.000	0.000	0.000
212	A	456	ILE	0	0.021	0.004	15.287	-0.505	-0.505	0.000	0.000	0.000	0.000
213	A	457	TRP	0	0.012	-0.012	19.016	0.787	0.787	0.000	0.000	0.000	0.000
214	A	458	ASN	0	-0.002	-0.012	21.046	-0.553	-0.553	0.000	0.000	0.000	0.000
215	A	459	VAL	0	0.090	0.021	22.709	0.710	0.710	0.000	0.000	0.000	0.000
216	A	460	ASN	0	-0.044	-0.029	25.021	-0.173	-0.173	0.000	0.000	0.000	0.000
217	A	461	THR	0	-0.057	-0.013	25.403	0.208	0.208	0.000	0.000	0.000	0.000
218	A	462	SER	0	-0.032	-0.016	27.137	0.229	0.229	0.000	0.000	0.000	0.000
219	A	463	ILE	0	0.030	0.021	23.874	0.235	0.235	0.000	0.000	0.000	0.000
220	A	464	LYS	1	0.819	0.914	23.091	11.793	11.793	0.000	0.000	0.000	0.000
221	A	465	MET	0	-0.065	-0.027	18.364	0.061	0.061	0.000	0.000	0.000	0.000
222	A	466	SER	0	0.064	0.006	16.741	0.051	0.051	0.000	0.000	0.000	0.000
223	A	467	ASP	-1	-0.766	-0.889	19.599	-12.935	-12.935	0.000	0.000	0.000	0.000
224	A	468	ILE	0	0.012	0.022	16.464	0.281	0.281	0.000	0.000	0.000	0.000
225	A	469	ASP	-1	-0.895	-0.943	19.596	-13.671	-13.671	0.000	0.000	0.000	0.000
226	A	470	SER	0	0.001	-0.014	16.893	-0.538	-0.538	0.000	0.000	0.000	0.000
227	A	471	GLY	0	-0.012	-0.021	18.458	-0.339	-0.339	0.000	0.000	0.000	0.000
228	A	472	SER	0	-0.125	-0.070	19.003	0.365	0.365	0.000	0.000	0.000	0.000
229	A	473	GLN	0	0.047	0.012	20.738	-0.427	-0.427	0.000	0.000	0.000	0.000
230	A	474	ILE	0	-0.013	0.013	17.274	-0.545	-0.545	0.000	0.000	0.000	0.000
231	A	475	CYS	0	-0.058	-0.013	18.950	0.992	0.992	0.000	0.000	0.000	0.000
232	A	476	ASN	0	0.001	-0.029	16.746	0.154	0.154	0.000	0.000	0.000	0.000
233	A	477	MET	0	-0.038	-0.008	14.107	-0.671	-0.671	0.000	0.000	0.000	0.000
234	A	478	VAL	0	-0.018	0.006	10.134	0.936	0.936	0.000	0.000	0.000	0.000
235	A	479	TRP	0	0.050	0.014	10.071	-2.043	-2.043	0.000	0.000	0.000	0.000
236	A	480	SER	0	-0.037	-0.007	5.226	3.186	3.186	0.000	0.000	0.000	0.000
237	A	481	LYS	1	0.906	0.918	8.128	23.847	23.847	0.000	0.000	0.000	0.000
238	A	482	ASN	0	-0.059	-0.035	6.959	3.891	3.891	0.000	0.000	0.000	0.000
239	A	483	THR	0	-0.076	-0.043	3.638	2.010	2.311	0.003	-0.063	-0.241	0.000
240	A	484	ASN	0	0.038	0.011	6.334	3.770	3.770	0.000	0.000	0.000	0.000
241	A	485	GLU	-1	-0.743	-0.868	2.478	-106.392	-97.298	0.870	-5.580	-4.384	-0.070
242	A	486	LEU	0	0.016	-0.009	6.932	2.910	2.910	0.000	0.000	0.000	0.000
243	A	487	VAL	0	-0.016	0.008	7.171	-2.397	-2.397	0.000	0.000	0.000	0.000
244	A	488	THR	0	-0.004	0.007	9.603	1.844	1.844	0.000	0.000	0.000	0.000
245	A	489	SER	0	0.010	-0.001	12.960	-1.137	-1.137	0.000	0.000	0.000	0.000
246	A	490	HIS	0	-0.014	0.005	15.000	-0.181	-0.181	0.000	0.000	0.000	0.000
247	A	491	GLY	0	0.075	0.016	18.288	0.232	0.232	0.000	0.000	0.000	0.000
248	A	492	TYR	0	-0.020	0.011	21.982	-0.293	-0.293	0.000	0.000	0.000	0.000
249	A	493	SER	0	0.026	-0.010	23.799	-0.157	-0.157	0.000	0.000	0.000	0.000
250	A	494	LYS	1	0.900	0.934	19.186	14.901	14.901	0.000	0.000	0.000	0.000
251	A	495	TYR	0	-0.009	0.030	19.149	-0.496	-0.496	0.000	0.000	0.000	0.000
252	A	496	ASN	0	0.018	-0.003	14.499	-0.065	-0.065	0.000	0.000	0.000	0.000
253	A	497	LEU	0	0.058	0.025	10.294	0.786	0.786	0.000	0.000	0.000	0.000
254	A	498	THR	0	-0.087	-0.042	10.727	-1.199	-1.199	0.000	0.000	0.000	0.000
255	A	499	LEU	0	0.027	0.025	3.109	0.736	1.283	0.069	-0.168	-0.448	0.001
256	A	500	TRP	0	-0.010	-0.037	7.561	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	501	ASP	-1	-0.779	-0.916	6.604	-40.355	-40.355	0.000	0.000	0.000	0.000
258	A	502	CYS	0	-0.091	-0.002	7.679	0.573	0.573	0.000	0.000	0.000	0.000
259	A	503	ASN	0	-0.047	-0.027	9.488	4.022	4.022	0.000	0.000	0.000	0.000
260	A	504	SER	0	0.007	0.034	10.116	2.651	2.651	0.000	0.000	0.000	0.000
261	A	505	MET	0	-0.065	-0.030	11.252	-1.996	-1.996	0.000	0.000	0.000	0.000
262	A	506	ASP	-1	-0.863	-0.931	9.970	-20.613	-20.613	0.000	0.000	0.000	0.000
263	A	507	PRO	0	-0.098	-0.051	9.835	-2.859	-2.859	0.000	0.000	0.000	0.000
264	A	508	ILE	0	0.019	0.022	3.916	0.396	0.718	0.000	-0.032	-0.290	0.000
265	A	509	ALA	0	-0.025	-0.026	6.203	0.800	0.800	0.000	0.000	0.000	0.000
266	A	510	ILE	0	-0.039	-0.019	8.369	1.559	1.559	0.000	0.000	0.000	0.000
267	A	511	LEU	0	-0.052	-0.026	7.507	0.690	0.690	0.000	0.000	0.000	0.000
268	A	512	LYS	1	0.961	0.970	11.704	19.958	19.958	0.000	0.000	0.000	0.000
269	A	513	GLY	0	0.023	-0.003	15.276	-0.554	-0.554	0.000	0.000	0.000	0.000
270	A	514	HIS	0	-0.036	0.019	16.357	-0.286	-0.286	0.000	0.000	0.000	0.000
271	A	515	SER	0	-0.009	-0.013	19.495	0.195	0.195	0.000	0.000	0.000	0.000
272	A	516	PHE	0	0.002	0.011	22.347	0.562	0.562	0.000	0.000	0.000	0.000
273	A	517	ARG	1	0.855	0.952	21.457	11.118	11.118	0.000	0.000	0.000	0.000
274	A	518	VAL	0	0.038	0.008	15.850	0.056	0.056	0.000	0.000	0.000	0.000
275	A	519	LEU	0	-0.043	-0.002	18.667	-0.600	-0.600	0.000	0.000	0.000	0.000
276	A	520	HIS	0	0.027	0.042	19.584	-0.323	-0.323	0.000	0.000	0.000	0.000
277	A	521	LEU	0	-0.006	-0.014	12.567	-0.748	-0.748	0.000	0.000	0.000	0.000
278	A	522	THR	0	0.031	0.028	14.588	0.314	0.314	0.000	0.000	0.000	0.000
279	A	523	LEU	0	-0.027	-0.013	8.866	-1.554	-1.554	0.000	0.000	0.000	0.000
280	A	524	SER	0	0.036	0.010	11.619	0.656	0.656	0.000	0.000	0.000	0.000
281	A	525	ASN	0	0.055	0.022	12.997	-1.036	-1.036	0.000	0.000	0.000	0.000
282	A	526	ASP	-1	-0.864	-0.906	12.342	-24.307	-24.307	0.000	0.000	0.000	0.000
283	A	527	GLY	0	-0.010	-0.006	10.122	-1.425	-1.425	0.000	0.000	0.000	0.000
284	A	528	THR	0	-0.029	-0.018	7.295	-3.780	-3.780	0.000	0.000	0.000	0.000
285	A	529	THR	0	0.002	-0.002	6.861	-4.634	-4.634	0.000	0.000	0.000	0.000
286	A	530	VAL	0	0.003	0.021	8.161	1.323	1.323	0.000	0.000	0.000	0.000
287	A	531	VAL	0	0.003	0.003	10.341	0.036	0.036	0.000	0.000	0.000	0.000
288	A	532	SER	0	-0.036	-0.034	13.749	-0.266	-0.266	0.000	0.000	0.000	0.000
289	A	533	GLY	0	0.048	0.015	15.485	0.453	0.453	0.000	0.000	0.000	0.000
290	A	534	ALA	0	-0.064	-0.033	19.252	-0.153	-0.153	0.000	0.000	0.000	0.000
291	A	535	GLY	0	0.080	0.036	21.842	0.209	0.209	0.000	0.000	0.000	0.000
292	A	536	ASP	-1	-0.811	-0.888	21.599	-14.104	-14.104	0.000	0.000	0.000	0.000
293	A	537	GLU	-1	-0.822	-0.895	24.782	-10.631	-10.631	0.000	0.000	0.000	0.000
294	A	538	THR	0	-0.038	-0.001	20.548	-0.457	-0.457	0.000	0.000	0.000	0.000
295	A	539	LEU	0	0.033	0.005	18.558	-0.438	-0.438	0.000	0.000	0.000	0.000
296	A	540	ARG	1	0.834	0.917	14.583	16.395	16.395	0.000	0.000	0.000	0.000
297	A	541	TYR	0	0.024	0.016	12.835	-1.011	-1.011	0.000	0.000	0.000	0.000
298	A	542	TRP	0	0.002	-0.017	8.392	-0.605	-0.605	0.000	0.000	0.000	0.000
299	A	543	LYS	1	0.933	0.974	6.391	35.486	35.486	0.000	0.000	0.000	0.000
300	A	544	LEU	0	-0.004	-0.006	3.584	-2.335	-1.647	0.002	-0.342	-0.347	-0.002
301	A	545	PHE	0	-0.028	-0.007	1.799	-30.819	-35.139	11.637	-3.619	-3.697	-0.048
302	A	546	ASP	-1	-0.874	-0.933	4.034	-41.632	-41.391	0.000	-0.034	-0.207	0.000
303	A	547	LYS	1	0.910	0.944	6.801	23.683	23.683	0.000	0.000	0.000	0.000
304	A	548	PRO	0	0.023	0.029	10.282	-0.149	-0.149	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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