FMO DATABASE

FMODB ID: 52VLZ

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4625417.506934
FMO2-HF: Nuclear repulsion	4506044.899946
FMO2-HF: Total energy	-119372.606988
FMO2-MP2: Total energy	-119719.025175

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.
-179.711	-177.553	35.098	-17.594	-19.663	-0.178

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 : 0.860 / q_NPA : 0.907

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	0.013	0.005	2.400	-9.994	-5.229	1.837	-2.558	-4.045	0.000
4	A	248	ALA	0	0.016	0.010	4.699	5.414	5.508	-0.001	-0.010	-0.084	0.000
5	A	249	LYS	1	0.868	0.915	8.370	27.700	27.700	0.000	0.000	0.000	0.000
6	A	250	VAL	0	0.002	0.004	10.798	1.603	1.603	0.000	0.000	0.000	0.000
7	A	251	PRO	0	-0.031	0.008	12.039	-1.606	-1.606	0.000	0.000	0.000	0.000
8	A	252	TYR	0	-0.028	-0.041	10.838	1.698	1.698	0.000	0.000	0.000	0.000
9	A	253	ARG	1	0.882	0.941	14.296	17.786	17.786	0.000	0.000	0.000	0.000
10	A	254	VAL	0	-0.009	-0.010	16.431	-0.906	-0.906	0.000	0.000	0.000	0.000
11	A	255	LEU	0	-0.030	-0.011	19.186	0.436	0.436	0.000	0.000	0.000	0.000
12	A	256	ASP	-1	-0.864	-0.940	22.077	-11.443	-11.443	0.000	0.000	0.000	0.000
13	A	257	ALA	0	-0.028	-0.012	23.465	-0.133	-0.133	0.000	0.000	0.000	0.000
14	A	258	PRO	0	0.064	0.035	25.558	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	259	SER	0	-0.033	-0.044	29.065	0.204	0.204	0.000	0.000	0.000	0.000
16	A	260	LEU	0	-0.035	-0.004	22.016	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	261	ALA	0	0.024	0.014	26.738	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	262	ASP	-1	-0.772	-0.888	25.466	-12.663	-12.663	0.000	0.000	0.000	0.000
19	A	263	ASP	-1	-0.814	-0.892	27.169	-10.480	-10.480	0.000	0.000	0.000	0.000
20	A	264	PHE	0	-0.020	-0.038	22.566	-0.384	-0.384	0.000	0.000	0.000	0.000
21	A	265	TYR	0	-0.031	-0.048	24.468	-0.592	-0.592	0.000	0.000	0.000	0.000
22	A	266	TYR	0	0.005	-0.010	25.824	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	267	SER	0	-0.006	-0.015	20.748	-0.817	-0.817	0.000	0.000	0.000	0.000
24	A	268	LEU	0	-0.050	-0.007	22.869	0.026	0.026	0.000	0.000	0.000	0.000
25	A	269	ILE	0	0.005	-0.002	17.593	0.094	0.094	0.000	0.000	0.000	0.000
26	A	270	ASP	-1	-0.805	-0.913	18.969	-15.603	-15.603	0.000	0.000	0.000	0.000
27	A	271	TRP	0	-0.071	-0.029	14.742	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	272	SER	0	0.014	0.022	18.379	-0.580	-0.580	0.000	0.000	0.000	0.000
29	A	273	SER	0	-0.009	-0.043	19.233	-0.613	-0.613	0.000	0.000	0.000	0.000
30	A	274	THR	0	-0.027	-0.014	20.540	0.064	0.064	0.000	0.000	0.000	0.000
31	A	275	ASP	-1	-0.830	-0.909	17.227	-17.017	-17.017	0.000	0.000	0.000	0.000
32	A	276	VAL	0	0.005	0.015	19.896	0.062	0.062	0.000	0.000	0.000	0.000
33	A	277	LEU	0	-0.028	-0.003	17.718	-0.398	-0.398	0.000	0.000	0.000	0.000
34	A	278	ALA	0	0.013	-0.003	20.754	0.747	0.747	0.000	0.000	0.000	0.000
35	A	279	VAL	0	0.005	-0.012	22.127	-0.695	-0.695	0.000	0.000	0.000	0.000
36	A	280	ALA	0	-0.005	0.006	24.220	0.501	0.501	0.000	0.000	0.000	0.000
37	A	281	LEU	0	-0.027	-0.010	25.688	-0.362	-0.362	0.000	0.000	0.000	0.000
38	A	282	GLY	0	0.061	0.023	29.090	0.380	0.380	0.000	0.000	0.000	0.000
39	A	283	LYS	1	0.813	0.904	31.981	8.272	8.272	0.000	0.000	0.000	0.000
40	A	284	SER	0	0.005	-0.011	32.562	0.240	0.240	0.000	0.000	0.000	0.000
41	A	285	ILE	0	-0.040	-0.019	27.877	-0.405	-0.405	0.000	0.000	0.000	0.000
42	A	286	PHE	0	0.034	0.013	27.215	0.305	0.305	0.000	0.000	0.000	0.000
43	A	287	LEU	0	-0.016	-0.007	25.223	-0.490	-0.490	0.000	0.000	0.000	0.000
44	A	288	THR	0	-0.026	-0.024	22.374	0.187	0.187	0.000	0.000	0.000	0.000
45	A	289	ASP	-1	-0.765	-0.846	22.371	-13.534	-13.534	0.000	0.000	0.000	0.000
46	A	290	ASN	0	-0.006	-0.006	16.388	0.081	0.081	0.000	0.000	0.000	0.000
47	A	291	ASN	0	-0.100	-0.056	20.262	-0.755	-0.755	0.000	0.000	0.000	0.000
48	A	292	THR	0	-0.041	-0.036	22.201	0.243	0.243	0.000	0.000	0.000	0.000
49	A	293	GLY	0	-0.030	-0.011	23.986	0.201	0.201	0.000	0.000	0.000	0.000
50	A	294	ASP	-1	-0.908	-0.958	24.849	-10.029	-10.029	0.000	0.000	0.000	0.000
51	A	295	VAL	0	-0.031	-0.021	26.286	-0.462	-0.462	0.000	0.000	0.000	0.000
52	A	296	VAL	0	-0.049	-0.024	28.356	0.474	0.474	0.000	0.000	0.000	0.000
53	A	297	HIS	0	-0.031	-0.018	29.812	-0.265	-0.265	0.000	0.000	0.000	0.000
54	A	298	LEU	0	-0.055	-0.040	29.956	0.253	0.253	0.000	0.000	0.000	0.000
55	A	299	CYS	0	-0.052	-0.017	32.732	-0.268	-0.268	0.000	0.000	0.000	0.000
56	A	300	ASP	-1	-0.756	-0.843	34.299	-8.949	-8.949	0.000	0.000	0.000	0.000
57	A	301	THR	0	-0.052	-0.032	35.655	0.274	0.274	0.000	0.000	0.000	0.000
58	A	302	GLU	-1	-0.859	-0.936	38.336	-7.386	-7.386	0.000	0.000	0.000	0.000
59	A	303	ASN	0	-0.075	-0.030	37.689	-0.121	-0.121	0.000	0.000	0.000	0.000
60	A	304	GLU	-1	-0.852	-0.914	32.830	-9.598	-9.598	0.000	0.000	0.000	0.000
61	A	305	TYR	0	-0.028	-0.024	30.622	0.074	0.074	0.000	0.000	0.000	0.000
62	A	306	THR	0	-0.035	-0.015	30.167	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	307	SER	0	-0.043	-0.045	26.857	-0.393	-0.393	0.000	0.000	0.000	0.000
64	A	308	LEU	0	-0.012	-0.006	23.449	0.429	0.429	0.000	0.000	0.000	0.000
65	A	309	SER	0	-0.020	-0.001	22.913	-0.424	-0.424	0.000	0.000	0.000	0.000
66	A	310	TRP	0	0.027	0.005	21.309	0.984	0.984	0.000	0.000	0.000	0.000
67	A	311	ILE	0	-0.043	0.004	24.389	-0.167	-0.167	0.000	0.000	0.000	0.000
68	A	312	GLY	0	0.035	0.006	23.652	-0.354	-0.354	0.000	0.000	0.000	0.000
69	A	313	ALA	0	-0.008	0.008	23.697	-0.458	-0.458	0.000	0.000	0.000	0.000
70	A	314	GLY	0	0.005	0.006	24.548	0.079	0.079	0.000	0.000	0.000	0.000
71	A	315	SER	0	-0.027	-0.031	25.163	0.049	0.049	0.000	0.000	0.000	0.000
72	A	316	HIS	0	-0.043	-0.012	28.364	0.145	0.145	0.000	0.000	0.000	0.000
73	A	317	LEU	0	0.019	0.022	25.558	-0.443	-0.443	0.000	0.000	0.000	0.000
74	A	318	ALA	0	-0.007	0.007	28.125	0.485	0.485	0.000	0.000	0.000	0.000
75	A	319	VAL	0	0.017	0.003	28.380	-0.436	-0.436	0.000	0.000	0.000	0.000
76	A	320	GLY	0	0.025	0.017	30.535	0.345	0.345	0.000	0.000	0.000	0.000
77	A	321	GLN	0	0.034	0.018	31.991	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	322	ALA	0	0.052	0.011	34.644	0.019	0.019	0.000	0.000	0.000	0.000
79	A	323	ASN	0	-0.026	-0.022	35.888	0.024	0.024	0.000	0.000	0.000	0.000
80	A	324	GLY	0	0.002	0.019	36.946	0.202	0.202	0.000	0.000	0.000	0.000
81	A	325	LEU	0	-0.060	-0.029	37.604	0.011	0.011	0.000	0.000	0.000	0.000
82	A	326	VAL	0	0.019	0.003	32.778	-0.311	-0.311	0.000	0.000	0.000	0.000
83	A	327	GLU	-1	-0.781	-0.864	34.108	-8.378	-8.378	0.000	0.000	0.000	0.000
84	A	328	ILE	0	0.006	0.004	31.869	-0.354	-0.354	0.000	0.000	0.000	0.000
85	A	329	TYR	0	0.015	-0.015	31.699	0.362	0.362	0.000	0.000	0.000	0.000
86	A	330	ASP	-1	-0.824	-0.921	31.859	-9.443	-9.443	0.000	0.000	0.000	0.000
87	A	331	VAL	0	0.037	0.009	28.045	0.220	0.220	0.000	0.000	0.000	0.000
88	A	332	MET	0	-0.027	-0.008	30.969	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	333	LYS	1	0.844	0.912	33.204	8.568	8.568	0.000	0.000	0.000	0.000
90	A	334	ARG	1	0.948	0.994	31.981	9.725	9.725	0.000	0.000	0.000	0.000
91	A	335	LYS	1	0.925	0.964	35.133	7.955	7.955	0.000	0.000	0.000	0.000
92	A	336	CYS	0	0.018	0.020	36.209	-0.187	-0.187	0.000	0.000	0.000	0.000
93	A	337	ILE	0	-0.082	-0.037	36.180	0.321	0.321	0.000	0.000	0.000	0.000
94	A	338	ARG	1	0.824	0.911	37.371	8.342	8.342	0.000	0.000	0.000	0.000
95	A	339	THR	0	0.051	0.019	37.538	-0.206	-0.206	0.000	0.000	0.000	0.000
96	A	340	LEU	0	-0.053	-0.023	35.995	0.200	0.200	0.000	0.000	0.000	0.000
97	A	341	SER	0	0.041	0.028	38.593	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	342	GLY	0	0.020	-0.008	39.692	-0.136	-0.136	0.000	0.000	0.000	0.000
99	A	343	HIS	0	-0.038	-0.003	34.785	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	344	ILE	0	-0.055	-0.036	39.038	0.135	0.135	0.000	0.000	0.000	0.000
101	A	345	ASP	-1	-0.781	-0.870	37.950	-8.267	-8.267	0.000	0.000	0.000	0.000
102	A	346	ARG	1	0.696	0.826	31.299	9.778	9.778	0.000	0.000	0.000	0.000
103	A	347	VAL	0	-0.007	0.006	30.972	-0.088	-0.088	0.000	0.000	0.000	0.000
104	A	348	ALA	0	0.022	0.030	28.694	-0.241	-0.241	0.000	0.000	0.000	0.000
105	A	349	CYS	0	-0.091	-0.025	26.072	-0.474	-0.474	0.000	0.000	0.000	0.000
106	A	350	LEU	0	0.043	0.014	26.058	0.505	0.505	0.000	0.000	0.000	0.000
107	A	351	SER	0	0.003	0.003	23.249	-0.623	-0.623	0.000	0.000	0.000	0.000
108	A	352	TRP	0	0.009	-0.008	24.705	0.811	0.811	0.000	0.000	0.000	0.000
109	A	353	ASN	0	-0.029	-0.023	25.112	-0.550	-0.550	0.000	0.000	0.000	0.000
110	A	354	ASN	0	-0.022	-0.015	26.951	0.358	0.358	0.000	0.000	0.000	0.000
111	A	355	HIS	0	0.003	0.012	28.856	-0.211	-0.211	0.000	0.000	0.000	0.000
112	A	356	VAL	0	-0.014	-0.005	30.920	0.350	0.350	0.000	0.000	0.000	0.000
113	A	357	LEU	0	0.010	0.019	28.944	-0.422	-0.422	0.000	0.000	0.000	0.000
114	A	358	THR	0	-0.026	-0.028	28.920	0.254	0.254	0.000	0.000	0.000	0.000
115	A	359	SER	0	-0.020	-0.011	29.317	-0.280	-0.280	0.000	0.000	0.000	0.000
116	A	360	GLY	0	0.041	0.002	30.523	0.215	0.215	0.000	0.000	0.000	0.000
117	A	361	SER	0	-0.028	-0.011	31.307	-0.122	-0.122	0.000	0.000	0.000	0.000
118	A	362	ARG	1	0.894	0.935	33.104	8.637	8.637	0.000	0.000	0.000	0.000
119	A	363	ASP	-1	-0.728	-0.855	34.839	-8.148	-8.148	0.000	0.000	0.000	0.000
120	A	364	HIS	0	0.009	-0.002	35.528	-0.358	-0.358	0.000	0.000	0.000	0.000
121	A	365	ARG	1	0.745	0.855	35.634	7.753	7.753	0.000	0.000	0.000	0.000
122	A	366	ILE	0	-0.001	-0.010	30.073	-0.320	-0.320	0.000	0.000	0.000	0.000
123	A	367	LEU	0	-0.053	-0.012	33.558	0.279	0.279	0.000	0.000	0.000	0.000
124	A	368	HIS	0	0.048	0.030	31.091	-0.429	-0.429	0.000	0.000	0.000	0.000
125	A	369	ARG	1	0.869	0.895	33.922	9.188	9.188	0.000	0.000	0.000	0.000
126	A	370	ASP	-1	-0.783	-0.853	34.358	-8.794	-8.794	0.000	0.000	0.000	0.000
127	A	371	VAL	0	0.017	-0.002	33.425	0.218	0.218	0.000	0.000	0.000	0.000
128	A	372	ARG	1	0.803	0.872	35.927	8.593	8.593	0.000	0.000	0.000	0.000
129	A	373	MET	0	-0.001	0.018	38.786	0.167	0.167	0.000	0.000	0.000	0.000
130	A	374	PRO	0	-0.002	-0.001	40.881	-0.131	-0.131	0.000	0.000	0.000	0.000
131	A	375	ASP	-1	-0.885	-0.946	41.884	-7.223	-7.223	0.000	0.000	0.000	0.000
132	A	376	PRO	0	-0.014	0.000	40.469	-0.204	-0.204	0.000	0.000	0.000	0.000
133	A	377	PHE	0	0.001	-0.019	38.073	-0.289	-0.289	0.000	0.000	0.000	0.000
134	A	378	PHE	0	-0.019	-0.002	35.405	0.204	0.204	0.000	0.000	0.000	0.000
135	A	379	GLU	-1	-0.785	-0.873	37.494	-7.754	-7.754	0.000	0.000	0.000	0.000
136	A	380	THR	0	-0.044	-0.030	37.560	-0.268	-0.268	0.000	0.000	0.000	0.000
137	A	381	ILE	0	-0.008	0.008	33.699	0.156	0.156	0.000	0.000	0.000	0.000
138	A	382	GLU	-1	-0.800	-0.879	36.038	-7.948	-7.948	0.000	0.000	0.000	0.000
139	A	383	SER	0	0.003	0.010	32.998	0.085	0.085	0.000	0.000	0.000	0.000
140	A	384	HIS	1	0.766	0.870	29.439	10.005	10.005	0.000	0.000	0.000	0.000
141	A	385	THR	0	0.001	-0.012	34.687	0.252	0.252	0.000	0.000	0.000	0.000
142	A	386	GLN	0	-0.015	-0.002	33.686	0.093	0.093	0.000	0.000	0.000	0.000
143	A	387	GLU	-1	-0.755	-0.845	30.486	-9.975	-9.975	0.000	0.000	0.000	0.000
144	A	388	VAL	0	-0.013	0.002	28.615	-0.294	-0.294	0.000	0.000	0.000	0.000
145	A	389	CYS	0	-0.013	0.010	25.527	0.045	0.045	0.000	0.000	0.000	0.000
146	A	390	GLY	0	0.015	0.023	23.544	-0.581	-0.581	0.000	0.000	0.000	0.000
147	A	391	LEU	0	-0.005	-0.015	23.420	0.481	0.481	0.000	0.000	0.000	0.000
148	A	392	LYS	1	0.865	0.929	17.411	16.191	16.191	0.000	0.000	0.000	0.000
149	A	393	TRP	0	0.051	0.032	22.380	0.158	0.158	0.000	0.000	0.000	0.000
150	A	394	ASN	0	-0.021	0.003	19.743	-0.604	-0.604	0.000	0.000	0.000	0.000
151	A	395	VAL	0	0.027	0.014	21.209	-0.370	-0.370	0.000	0.000	0.000	0.000
152	A	396	ALA	0	-0.003	0.008	20.993	0.445	0.445	0.000	0.000	0.000	0.000
153	A	397	ASP	-1	-0.852	-0.920	22.573	-12.755	-12.755	0.000	0.000	0.000	0.000
154	A	398	ASN	0	0.026	0.012	24.460	-0.256	-0.256	0.000	0.000	0.000	0.000
155	A	399	LYS	1	0.852	0.926	24.944	11.683	11.683	0.000	0.000	0.000	0.000
156	A	400	LEU	0	0.041	0.032	25.033	-0.497	-0.497	0.000	0.000	0.000	0.000
157	A	401	ALA	0	0.007	0.003	22.849	0.187	0.187	0.000	0.000	0.000	0.000
158	A	402	SER	0	0.026	-0.001	25.002	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	403	GLY	0	0.043	0.013	25.434	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	404	GLY	0	0.057	0.020	26.419	0.133	0.133	0.000	0.000	0.000	0.000
161	A	405	ASN	0	0.012	-0.008	28.426	-0.587	-0.587	0.000	0.000	0.000	0.000
162	A	406	ASP	-1	-0.789	-0.867	30.466	-9.704	-9.704	0.000	0.000	0.000	0.000
163	A	407	ASN	0	-0.050	-0.028	28.307	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	408	VAL	0	-0.010	0.011	28.034	-0.313	-0.313	0.000	0.000	0.000	0.000
165	A	409	VAL	0	-0.002	-0.004	23.927	-0.216	-0.216	0.000	0.000	0.000	0.000
166	A	410	HIS	0	0.016	0.013	26.991	0.274	0.274	0.000	0.000	0.000	0.000
167	A	411	VAL	0	0.013	-0.002	25.047	-0.507	-0.507	0.000	0.000	0.000	0.000
168	A	412	TYR	0	0.025	0.011	27.637	0.290	0.290	0.000	0.000	0.000	0.000
169	A	413	GLU	-1	-0.822	-0.914	28.902	-10.988	-10.988	0.000	0.000	0.000	0.000
170	A	414	GLY	0	0.019	-0.002	29.930	0.360	0.360	0.000	0.000	0.000	0.000
171	A	415	THR	0	-0.035	-0.035	31.094	-0.142	-0.142	0.000	0.000	0.000	0.000
172	A	416	SER	0	-0.064	-0.027	33.506	0.371	0.371	0.000	0.000	0.000	0.000
173	A	417	LYS	1	0.862	0.912	34.429	7.624	7.624	0.000	0.000	0.000	0.000
174	A	418	SER	0	-0.001	0.002	36.139	0.036	0.036	0.000	0.000	0.000	0.000
175	A	419	PRO	0	-0.022	0.006	31.720	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	420	ILE	0	-0.043	-0.025	29.794	0.267	0.267	0.000	0.000	0.000	0.000
177	A	421	LEU	0	-0.041	-0.025	27.156	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	422	THR	0	0.004	-0.012	29.623	0.000	0.000	0.000	0.000	0.000	0.000
179	A	423	PHE	0	-0.024	-0.016	24.338	0.000	0.000	0.000	0.000	0.000	0.000
180	A	424	ASP	-1	-0.873	-0.931	27.738	-10.173	-10.173	0.000	0.000	0.000	0.000
181	A	425	GLU	-1	-0.798	-0.879	25.323	-12.225	-12.225	0.000	0.000	0.000	0.000
182	A	426	HIS	0	-0.024	-0.002	21.026	-0.198	-0.198	0.000	0.000	0.000	0.000
183	A	427	LYS	1	0.850	0.917	26.477	10.954	10.954	0.000	0.000	0.000	0.000
184	A	428	ALA	0	-0.032	-0.007	25.946	0.211	0.211	0.000	0.000	0.000	0.000
185	A	429	ALA	0	0.027	0.024	26.682	-0.220	-0.220	0.000	0.000	0.000	0.000
186	A	430	VAL	0	-0.004	-0.004	22.373	-0.528	-0.528	0.000	0.000	0.000	0.000
187	A	431	LYS	1	0.828	0.916	21.262	14.173	14.173	0.000	0.000	0.000	0.000
188	A	432	ALA	0	-0.021	0.003	17.391	-0.321	-0.321	0.000	0.000	0.000	0.000
189	A	433	MET	0	0.010	-0.005	17.902	0.246	0.246	0.000	0.000	0.000	0.000
190	A	434	ALA	0	-0.022	0.001	14.482	-0.122	-0.122	0.000	0.000	0.000	0.000
191	A	435	TRP	0	0.013	-0.008	16.326	-0.150	-0.150	0.000	0.000	0.000	0.000
192	A	436	SER	0	-0.015	0.007	12.506	-0.939	-0.939	0.000	0.000	0.000	0.000
193	A	437	PRO	0	-0.025	-0.015	12.101	1.296	1.296	0.000	0.000	0.000	0.000
194	A	438	HIS	0	-0.027	-0.002	9.249	2.255	2.255	0.000	0.000	0.000	0.000
195	A	439	LYS	1	0.833	0.903	14.010	16.779	16.779	0.000	0.000	0.000	0.000
196	A	440	ARG	1	0.924	0.941	17.066	13.317	13.317	0.000	0.000	0.000	0.000
197	A	441	GLY	0	0.010	0.004	20.402	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	442	VAL	0	-0.019	0.003	15.603	0.317	0.317	0.000	0.000	0.000	0.000
199	A	443	LEU	0	-0.007	0.005	17.779	-0.510	-0.510	0.000	0.000	0.000	0.000
200	A	444	ALA	0	0.004	0.007	15.039	0.034	0.034	0.000	0.000	0.000	0.000
201	A	445	THR	0	0.007	-0.035	16.938	0.271	0.271	0.000	0.000	0.000	0.000
202	A	446	GLY	0	0.033	0.008	18.351	-0.592	-0.592	0.000	0.000	0.000	0.000
203	A	447	GLY	0	0.012	0.028	19.207	0.448	0.448	0.000	0.000	0.000	0.000
204	A	448	GLY	0	0.060	0.011	21.832	-0.436	-0.436	0.000	0.000	0.000	0.000
205	A	449	THR	0	0.010	-0.033	24.257	-0.207	-0.207	0.000	0.000	0.000	0.000
206	A	450	ALA	0	0.006	0.013	25.835	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	451	ASP	-1	-0.788	-0.868	23.207	-12.995	-12.995	0.000	0.000	0.000	0.000
208	A	452	ARG	1	0.770	0.861	21.337	13.191	13.191	0.000	0.000	0.000	0.000
209	A	453	ARG	1	0.826	0.923	19.925	13.064	13.064	0.000	0.000	0.000	0.000
210	A	454	LEU	0	0.053	0.019	12.634	0.210	0.210	0.000	0.000	0.000	0.000
211	A	455	LYS	1	0.774	0.884	17.354	13.206	13.206	0.000	0.000	0.000	0.000
212	A	456	ILE	0	0.021	-0.001	14.583	-0.562	-0.562	0.000	0.000	0.000	0.000
213	A	457	TRP	0	0.004	-0.014	18.081	0.932	0.932	0.000	0.000	0.000	0.000
214	A	458	ASN	0	0.032	0.015	20.388	-1.095	-1.095	0.000	0.000	0.000	0.000
215	A	459	VAL	0	0.067	0.019	21.909	0.782	0.782	0.000	0.000	0.000	0.000
216	A	460	ASN	0	-0.074	-0.044	24.577	-0.136	-0.136	0.000	0.000	0.000	0.000
217	A	461	THR	0	-0.013	0.007	24.965	0.156	0.156	0.000	0.000	0.000	0.000
218	A	462	SER	0	0.005	0.003	26.719	0.170	0.170	0.000	0.000	0.000	0.000
219	A	463	ILE	0	0.010	0.024	22.969	0.169	0.169	0.000	0.000	0.000	0.000
220	A	464	LYS	1	0.797	0.874	21.794	12.219	12.219	0.000	0.000	0.000	0.000
221	A	465	MET	0	-0.016	-0.001	16.916	0.140	0.140	0.000	0.000	0.000	0.000
222	A	466	SER	0	-0.001	-0.011	16.556	-0.795	-0.795	0.000	0.000	0.000	0.000
223	A	467	ASP	-1	-0.801	-0.878	18.508	-13.410	-13.410	0.000	0.000	0.000	0.000
224	A	468	ILE	0	0.030	0.033	15.112	0.743	0.743	0.000	0.000	0.000	0.000
225	A	469	ASP	-1	-0.801	-0.866	18.108	-13.850	-13.850	0.000	0.000	0.000	0.000
226	A	470	SER	0	0.023	-0.002	16.202	-0.698	-0.698	0.000	0.000	0.000	0.000
227	A	471	GLY	0	0.005	0.005	17.703	-0.207	-0.207	0.000	0.000	0.000	0.000
228	A	472	SER	0	-0.099	-0.068	18.353	0.161	0.161	0.000	0.000	0.000	0.000
229	A	473	GLN	0	0.044	0.028	20.299	-0.271	-0.271	0.000	0.000	0.000	0.000
230	A	474	ILE	0	-0.002	0.023	16.388	-0.506	-0.506	0.000	0.000	0.000	0.000
231	A	475	CYS	0	-0.066	-0.025	18.095	1.156	1.156	0.000	0.000	0.000	0.000
232	A	476	ASN	0	-0.011	-0.014	16.230	0.245	0.245	0.000	0.000	0.000	0.000
233	A	477	MET	0	-0.049	-0.016	13.305	-0.733	-0.733	0.000	0.000	0.000	0.000
234	A	478	VAL	0	-0.020	0.004	9.488	1.177	1.177	0.000	0.000	0.000	0.000
235	A	479	TRP	0	0.046	0.021	9.680	-2.203	-2.203	0.000	0.000	0.000	0.000
236	A	480	SER	0	-0.027	-0.012	5.256	3.521	3.521	0.000	0.000	0.000	0.000
237	A	481	LYS	1	0.867	0.912	7.804	23.740	23.740	0.000	0.000	0.000	0.000
238	A	482	ASN	0	-0.063	-0.052	7.373	3.624	3.624	0.000	0.000	0.000	0.000
239	A	483	THR	0	-0.036	-0.039	3.796	3.172	3.574	0.007	-0.113	-0.295	0.000
240	A	484	ASN	0	-0.001	0.000	6.779	2.155	2.155	0.000	0.000	0.000	0.000
241	A	485	GLU	-1	-0.737	-0.839	1.798	-135.315	-139.925	22.800	-10.215	-7.975	-0.134
242	A	486	LEU	0	0.009	-0.002	6.019	3.923	3.923	0.000	0.000	0.000	0.000
243	A	487	VAL	0	-0.014	-0.010	6.536	-3.814	-3.814	0.000	0.000	0.000	0.000
244	A	488	THR	0	-0.016	-0.013	8.882	2.282	2.282	0.000	0.000	0.000	0.000
245	A	489	SER	0	0.011	-0.006	12.227	-1.290	-1.290	0.000	0.000	0.000	0.000
246	A	490	HIS	0	0.021	0.036	14.337	-0.443	-0.443	0.000	0.000	0.000	0.000
247	A	491	GLY	0	0.079	0.025	17.767	0.258	0.258	0.000	0.000	0.000	0.000
248	A	492	TYR	0	-0.001	-0.001	21.538	-0.212	-0.212	0.000	0.000	0.000	0.000
249	A	493	SER	0	0.002	-0.021	23.201	-0.156	-0.156	0.000	0.000	0.000	0.000
250	A	494	LYS	1	0.859	0.925	18.660	15.034	15.034	0.000	0.000	0.000	0.000
251	A	495	TYR	0	0.028	0.038	18.410	-0.766	-0.766	0.000	0.000	0.000	0.000
252	A	496	ASN	0	-0.058	-0.034	14.410	-0.363	-0.363	0.000	0.000	0.000	0.000
253	A	497	LEU	0	0.051	0.033	10.470	0.700	0.700	0.000	0.000	0.000	0.000
254	A	498	THR	0	-0.050	-0.045	10.150	-0.398	-0.398	0.000	0.000	0.000	0.000
255	A	499	LEU	0	-0.002	0.008	2.577	0.998	1.803	0.558	-0.358	-1.005	0.002
256	A	500	TRP	0	-0.020	-0.023	6.719	0.474	0.474	0.000	0.000	0.000	0.000
257	A	501	ASP	-1	-0.706	-0.844	5.205	-40.137	-40.137	0.000	0.000	0.000	0.000
258	A	502	CYS	0	-0.067	-0.015	6.239	1.250	1.250	0.000	0.000	0.000	0.000
259	A	503	ASN	0	-0.080	-0.045	7.226	5.260	5.260	0.000	0.000	0.000	0.000
260	A	504	SER	0	-0.035	-0.012	9.487	2.661	2.661	0.000	0.000	0.000	0.000
261	A	505	MET	0	-0.022	-0.017	9.899	-2.724	-2.724	0.000	0.000	0.000	0.000
262	A	506	ASP	-1	-0.868	-0.942	10.230	-21.439	-21.439	0.000	0.000	0.000	0.000
263	A	507	PRO	0	-0.059	-0.035	8.598	-3.541	-3.541	0.000	0.000	0.000	0.000
264	A	508	ILE	0	0.025	0.019	3.096	0.207	1.065	0.099	-0.224	-0.734	0.002
265	A	509	ALA	0	-0.037	-0.022	6.335	0.132	0.132	0.000	0.000	0.000	0.000
266	A	510	ILE	0	0.004	0.002	8.150	1.994	1.994	0.000	0.000	0.000	0.000
267	A	511	LEU	0	-0.059	-0.012	7.351	0.405	0.405	0.000	0.000	0.000	0.000
268	A	512	LYS	1	0.986	0.981	11.821	20.018	20.018	0.000	0.000	0.000	0.000
269	A	513	GLY	0	0.057	0.020	15.499	-0.294	-0.294	0.000	0.000	0.000	0.000
270	A	514	HIS	0	-0.038	0.001	16.541	-0.343	-0.343	0.000	0.000	0.000	0.000
271	A	515	SER	0	-0.037	-0.027	19.784	0.178	0.178	0.000	0.000	0.000	0.000
272	A	516	PHE	0	-0.007	0.000	22.547	0.569	0.569	0.000	0.000	0.000	0.000
273	A	517	ARG	1	0.818	0.902	21.567	10.997	10.997	0.000	0.000	0.000	0.000
274	A	518	VAL	0	0.015	0.013	15.657	0.155	0.155	0.000	0.000	0.000	0.000
275	A	519	LEU	0	-0.022	0.004	18.123	-0.825	-0.825	0.000	0.000	0.000	0.000
276	A	520	HIS	0	0.026	0.025	19.235	-0.312	-0.312	0.000	0.000	0.000	0.000
277	A	521	LEU	0	-0.013	-0.021	12.102	-0.807	-0.807	0.000	0.000	0.000	0.000
278	A	522	THR	0	0.026	0.024	14.353	0.439	0.439	0.000	0.000	0.000	0.000
279	A	523	LEU	0	-0.032	-0.023	8.605	-1.935	-1.935	0.000	0.000	0.000	0.000
280	A	524	SER	0	0.033	0.013	11.398	0.666	0.666	0.000	0.000	0.000	0.000
281	A	525	ASN	0	-0.012	-0.009	12.920	-1.296	-1.296	0.000	0.000	0.000	0.000
282	A	526	ASP	-1	-0.788	-0.867	11.892	-24.866	-24.866	0.000	0.000	0.000	0.000
283	A	527	GLY	0	0.026	0.027	10.052	-1.118	-1.118	0.000	0.000	0.000	0.000
284	A	528	THR	0	-0.046	-0.037	7.260	-3.862	-3.862	0.000	0.000	0.000	0.000
285	A	529	THR	0	-0.020	-0.012	6.788	-4.416	-4.416	0.000	0.000	0.000	0.000
286	A	530	VAL	0	0.022	0.029	7.471	1.762	1.762	0.000	0.000	0.000	0.000
287	A	531	VAL	0	-0.007	-0.007	9.927	0.369	0.369	0.000	0.000	0.000	0.000
288	A	532	SER	0	-0.032	-0.023	13.518	-0.393	-0.393	0.000	0.000	0.000	0.000
289	A	533	GLY	0	0.062	0.018	15.427	0.501	0.501	0.000	0.000	0.000	0.000
290	A	534	ALA	0	-0.063	-0.025	19.153	-0.294	-0.294	0.000	0.000	0.000	0.000
291	A	535	GLY	0	0.058	0.026	21.823	0.259	0.259	0.000	0.000	0.000	0.000
292	A	536	ASP	-1	-0.813	-0.875	21.976	-14.127	-14.127	0.000	0.000	0.000	0.000
293	A	537	GLU	-1	-0.817	-0.886	25.074	-10.503	-10.503	0.000	0.000	0.000	0.000
294	A	538	THR	0	-0.027	-0.011	21.008	-0.421	-0.421	0.000	0.000	0.000	0.000
295	A	539	LEU	0	0.052	0.012	18.969	-0.411	-0.411	0.000	0.000	0.000	0.000
296	A	540	ARG	1	0.783	0.890	15.486	16.223	16.223	0.000	0.000	0.000	0.000
297	A	541	TYR	0	0.052	0.027	13.118	-0.675	-0.675	0.000	0.000	0.000	0.000
298	A	542	TRP	0	-0.009	-0.032	8.942	-0.354	-0.354	0.000	0.000	0.000	0.000
299	A	543	LYS	1	0.834	0.918	5.351	41.269	41.269	0.000	0.000	0.000	0.000
300	A	544	LEU	0	-0.006	-0.009	3.353	-1.075	-0.417	0.004	-0.283	-0.379	-0.001
301	A	545	PHE	0	-0.022	0.006	1.825	-35.746	-36.797	9.794	-3.787	-4.956	-0.047
302	A	546	ASP	-1	-0.824	-0.910	3.967	-39.318	-39.081	0.000	-0.046	-0.190	0.000
303	A	547	LYS	1	0.912	0.965	6.850	22.707	22.707	0.000	0.000	0.000	0.000
304	A	548	PRO	0	0.024	0.026	10.586	0.367	0.367	0.000	0.000	0.000	0.000

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