FMO DATABASE

FMODB ID: 49LJN

Calculation Name: 3K66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K66

Chain ID: A

ChEMBL ID:

UniProt ID: Q10651

Base Structure: X-ray

Registration Date: 2023-06-22

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2443279.704893
FMO2-HF: Nuclear repulsion	2351824.307896
FMO2-HF: Total energy	-91455.396997
FMO2-MP2: Total energy	-91721.798193

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:234:SER)

Summations of interaction energy for fragment #1(A:234:SER)

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.
0.742	2.959	-0.006	-1.172	-1.038	0.004

Interaction energy analysis for fragmet #1(A:234:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.022

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	236	ASP	-1	-0.756	-0.833	3.910	2.086	4.236	-0.005	-1.168	-0.976	0.004
4	A	237	PRO	0	0.011	-0.002	5.789	-0.188	-0.188	0.000	0.000	0.000	0.000
5	A	238	TYR	0	0.014	-0.020	7.780	-0.253	-0.253	0.000	0.000	0.000	0.000
6	A	239	PHE	0	0.006	-0.009	8.120	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	240	LYS	1	0.824	0.903	4.617	-1.608	-1.541	-0.001	-0.004	-0.062	0.000
8	A	241	ILE	0	-0.027	0.014	10.144	0.016	0.016	0.000	0.000	0.000	0.000
9	A	242	ALA	0	0.024	0.017	13.124	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	243	ASN	0	0.015	0.016	16.084	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	244	TRP	0	0.042	-0.005	15.625	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	245	THR	0	0.045	0.024	19.650	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	246	ASN	0	-0.001	-0.002	20.071	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	247	GLU	-1	-0.665	-0.793	17.408	0.120	0.120	0.000	0.000	0.000	0.000
15	A	248	HIS	0	-0.023	-0.013	19.317	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	249	ASP	-1	-0.810	-0.899	19.916	0.150	0.150	0.000	0.000	0.000	0.000
17	A	250	ASP	-1	-0.899	-0.961	15.448	0.284	0.284	0.000	0.000	0.000	0.000
18	A	251	PHE	0	-0.013	-0.002	15.299	0.026	0.026	0.000	0.000	0.000	0.000
19	A	252	LYS	1	0.914	0.963	16.653	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	253	LYS	1	0.858	0.913	14.594	-0.267	-0.267	0.000	0.000	0.000	0.000
21	A	254	ALA	0	-0.013	-0.001	12.432	0.016	0.016	0.000	0.000	0.000	0.000
22	A	255	GLU	-1	-0.834	-0.895	13.528	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	256	MET	0	-0.009	-0.011	16.368	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	257	ARG	1	0.804	0.872	8.955	-0.454	-0.454	0.000	0.000	0.000	0.000
25	A	258	MET	0	-0.031	-0.005	12.623	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	259	ASP	-1	-0.814	-0.902	13.591	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	260	GLU	-1	-0.860	-0.915	15.472	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	261	LYS	1	0.944	0.977	7.393	1.305	1.305	0.000	0.000	0.000	0.000
29	A	262	HIS	0	0.003	0.001	13.521	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	263	ARG	1	0.912	0.939	15.960	0.113	0.113	0.000	0.000	0.000	0.000
31	A	264	LYS	1	0.848	0.913	14.559	0.211	0.211	0.000	0.000	0.000	0.000
32	A	265	LYS	1	0.788	0.878	11.661	0.737	0.737	0.000	0.000	0.000	0.000
33	A	266	VAL	0	0.012	0.004	17.045	0.020	0.020	0.000	0.000	0.000	0.000
34	A	267	ASP	-1	-0.877	-0.938	20.449	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	268	LYS	1	0.852	0.916	18.416	0.291	0.291	0.000	0.000	0.000	0.000
36	A	269	VAL	0	-0.007	-0.011	19.931	0.013	0.013	0.000	0.000	0.000	0.000
37	A	270	MET	0	0.008	0.002	22.479	0.019	0.019	0.000	0.000	0.000	0.000
38	A	271	LYS	1	0.855	0.913	23.968	0.126	0.126	0.000	0.000	0.000	0.000
39	A	272	GLU	-1	-0.802	-0.871	21.772	-0.222	-0.222	0.000	0.000	0.000	0.000
40	A	273	TRP	0	-0.009	-0.004	25.929	0.011	0.011	0.000	0.000	0.000	0.000
41	A	274	GLY	0	0.061	0.036	28.604	0.010	0.010	0.000	0.000	0.000	0.000
42	A	275	ASP	-1	-0.820	-0.872	28.391	-0.101	-0.101	0.000	0.000	0.000	0.000
43	A	276	LEU	0	-0.045	-0.027	27.733	0.007	0.007	0.000	0.000	0.000	0.000
44	A	277	GLU	-1	-0.768	-0.878	31.691	-0.078	-0.078	0.000	0.000	0.000	0.000
45	A	278	THR	0	-0.017	-0.018	33.777	0.009	0.009	0.000	0.000	0.000	0.000
46	A	279	ARG	1	0.781	0.868	34.058	0.080	0.080	0.000	0.000	0.000	0.000
47	A	280	TYR	0	-0.063	-0.068	35.835	0.004	0.004	0.000	0.000	0.000	0.000
48	A	281	ASN	0	-0.058	-0.050	37.717	0.008	0.008	0.000	0.000	0.000	0.000
49	A	282	GLU	-1	-0.786	-0.853	38.956	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	283	GLN	0	0.023	0.011	39.556	0.004	0.004	0.000	0.000	0.000	0.000
51	A	284	LYS	1	0.887	0.948	41.585	0.065	0.065	0.000	0.000	0.000	0.000
52	A	285	ALA	0	0.017	0.003	43.731	0.001	0.001	0.000	0.000	0.000	0.000
53	A	286	LYS	1	0.816	0.917	41.592	0.059	0.059	0.000	0.000	0.000	0.000
54	A	287	ASP	-1	-0.822	-0.921	42.581	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	288	PRO	0	0.047	0.033	43.333	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	289	LYS	1	0.925	0.964	43.822	0.050	0.050	0.000	0.000	0.000	0.000
57	A	290	GLY	0	0.003	0.001	41.093	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	291	ALA	0	-0.016	-0.004	39.375	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	292	GLU	-1	-0.763	-0.870	38.770	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	293	LYS	1	0.921	0.979	38.585	0.069	0.069	0.000	0.000	0.000	0.000
61	A	294	PHE	0	0.003	0.001	32.658	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	295	LYS	1	0.899	0.942	34.287	0.076	0.076	0.000	0.000	0.000	0.000
63	A	296	SER	0	-0.025	-0.016	34.520	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	297	GLN	0	-0.046	-0.033	32.520	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	298	MET	0	-0.008	-0.002	29.363	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	299	ASN	0	0.004	0.008	29.659	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	300	ALA	0	0.040	0.027	29.956	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	301	ARG	1	0.812	0.884	23.061	0.183	0.183	0.000	0.000	0.000	0.000
69	A	302	PHE	0	0.020	0.016	25.557	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	303	GLN	0	0.045	0.009	25.727	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	304	LYS	1	0.964	0.985	24.632	0.161	0.161	0.000	0.000	0.000	0.000
72	A	305	THR	0	-0.035	-0.025	20.563	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	306	VAL	0	-0.004	-0.001	21.241	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	307	SER	0	0.050	0.018	22.352	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	308	SER	0	-0.006	0.015	18.522	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	309	LEU	0	0.008	-0.008	16.783	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	310	GLU	-1	-0.885	-0.926	18.493	-0.211	-0.211	0.000	0.000	0.000	0.000
78	A	311	GLU	-1	-0.958	-0.983	19.407	-0.262	-0.262	0.000	0.000	0.000	0.000
79	A	312	GLU	-1	-0.822	-0.886	12.495	-0.761	-0.761	0.000	0.000	0.000	0.000
80	A	313	HIS	0	0.006	-0.002	15.488	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	314	LYS	1	0.856	0.916	17.158	0.244	0.244	0.000	0.000	0.000	0.000
82	A	315	ARG	1	0.811	0.876	11.849	0.694	0.694	0.000	0.000	0.000	0.000
83	A	316	MET	0	-0.082	-0.051	10.034	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	317	ARG	1	0.791	0.878	14.569	0.170	0.170	0.000	0.000	0.000	0.000
85	A	318	LYS	1	0.857	0.907	17.717	0.179	0.179	0.000	0.000	0.000	0.000
86	A	319	GLU	-1	-0.826	-0.865	11.824	-0.681	-0.681	0.000	0.000	0.000	0.000
87	A	320	ILE	0	-0.029	-0.020	13.080	0.048	0.048	0.000	0.000	0.000	0.000
88	A	321	GLU	-1	-0.857	-0.934	15.656	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	322	ALA	0	-0.028	-0.008	18.467	0.028	0.028	0.000	0.000	0.000	0.000
90	A	323	VAL	0	0.010	0.004	14.044	0.022	0.022	0.000	0.000	0.000	0.000
91	A	324	HIS	1	0.853	0.928	17.253	0.009	0.009	0.000	0.000	0.000	0.000
92	A	325	GLU	-1	-0.866	-0.948	19.028	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	326	GLU	-1	-0.927	-0.954	18.714	0.034	0.034	0.000	0.000	0.000	0.000
94	A	327	ARG	1	0.881	0.943	12.916	-0.164	-0.164	0.000	0.000	0.000	0.000
95	A	328	VAL	0	-0.058	-0.022	20.877	0.009	0.009	0.000	0.000	0.000	0.000
96	A	329	GLN	0	0.025	0.008	23.772	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	330	ALA	0	0.010	0.029	22.929	0.001	0.001	0.000	0.000	0.000	0.000
98	A	331	MET	0	0.031	0.016	22.845	0.001	0.001	0.000	0.000	0.000	0.000
99	A	332	LEU	0	-0.081	-0.036	25.712	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	333	ASN	0	-0.033	-0.048	28.505	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	334	GLU	-1	-0.909	-0.941	26.545	0.080	0.080	0.000	0.000	0.000	0.000
102	A	335	LYS	1	0.872	0.933	29.457	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	336	LYS	1	0.765	0.870	31.554	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	337	ARG	1	0.881	0.947	30.991	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	338	ASP	-1	-0.802	-0.886	31.971	0.054	0.054	0.000	0.000	0.000	0.000
106	A	339	ALA	0	0.023	0.015	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	340	THR	0	-0.051	-0.048	37.064	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	341	HIS	0	-0.046	-0.014	37.422	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	342	ASP	-1	-0.848	-0.936	37.968	0.044	0.044	0.000	0.000	0.000	0.000
110	A	343	TYR	0	-0.056	-0.055	40.532	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	344	ARG	1	0.916	0.925	42.538	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	345	GLN	0	0.031	0.041	40.434	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	346	ALA	0	-0.014	-0.002	44.460	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	347	LEU	0	0.012	-0.004	46.322	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	348	ALA	0	0.023	0.012	47.490	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	349	THR	0	-0.070	-0.046	47.365	0.000	0.000	0.000	0.000	0.000	0.000
117	A	350	HIS	0	-0.066	-0.063	50.017	0.001	0.001	0.000	0.000	0.000	0.000
118	A	351	VAL	0	-0.027	0.000	52.438	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	352	ASN	0	-0.074	-0.017	52.499	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	353	LYS	1	0.984	0.986	51.045	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	354	PRO	0	0.023	0.003	53.920	0.001	0.001	0.000	0.000	0.000	0.000
122	A	355	ASN	0	0.035	0.038	47.334	0.001	0.001	0.000	0.000	0.000	0.000
123	A	356	LYS	1	0.896	0.935	50.213	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	357	HIS	0	0.031	0.019	46.152	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	358	SER	0	0.025	0.025	44.868	0.000	0.000	0.000	0.000	0.000	0.000
126	A	359	VAL	0	0.062	0.038	45.198	0.001	0.001	0.000	0.000	0.000	0.000
127	A	360	LEU	0	0.029	0.014	45.920	0.000	0.000	0.000	0.000	0.000	0.000
128	A	361	GLN	0	-0.010	-0.018	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	362	SER	0	0.019	0.007	41.197	0.002	0.002	0.000	0.000	0.000	0.000
130	A	363	LEU	0	0.012	0.015	41.107	0.000	0.000	0.000	0.000	0.000	0.000
131	A	364	LYS	1	0.891	0.960	42.244	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	365	ALA	0	-0.022	-0.005	37.792	0.000	0.000	0.000	0.000	0.000	0.000
133	A	366	TYR	0	0.020	-0.016	37.300	0.001	0.001	0.000	0.000	0.000	0.000
134	A	367	ILE	0	0.021	0.015	37.848	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	368	ARG	1	0.880	0.930	36.484	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	369	ALA	0	-0.062	-0.014	33.604	0.003	0.003	0.000	0.000	0.000	0.000
137	A	370	GLU	-1	-0.673	-0.799	33.927	0.008	0.008	0.000	0.000	0.000	0.000
138	A	371	GLU	-1	-0.699	-0.806	35.909	0.001	0.001	0.000	0.000	0.000	0.000
139	A	372	LYS	1	0.927	0.964	28.265	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	373	ASP	-1	-0.789	-0.889	31.132	0.000	0.000	0.000	0.000	0.000	0.000
141	A	374	ARG	1	0.821	0.921	32.527	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	375	MET	0	-0.002	0.010	30.483	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	376	HIS	0	0.018	0.007	26.629	0.004	0.004	0.000	0.000	0.000	0.000
144	A	377	THR	0	-0.026	-0.014	30.445	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	378	LEU	0	0.030	0.009	32.147	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	379	ASN	0	0.021	0.003	30.704	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	380	ARG	1	0.889	0.952	24.124	0.052	0.052	0.000	0.000	0.000	0.000
148	A	381	TYR	0	0.026	0.007	29.686	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	382	ARG	1	0.849	0.912	32.751	0.029	0.029	0.000	0.000	0.000	0.000
150	A	383	HIS	0	0.037	0.019	27.494	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	384	LEU	0	0.009	0.007	27.261	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	385	LEU	0	-0.032	-0.031	30.378	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	386	LYS	1	0.784	0.881	32.037	0.050	0.050	0.000	0.000	0.000	0.000
154	A	387	ALA	0	-0.012	0.017	27.052	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	388	ASP	-1	-0.804	-0.900	26.919	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	389	SER	0	0.028	0.005	30.277	0.005	0.005	0.000	0.000	0.000	0.000
157	A	390	LYS	1	0.871	0.937	29.665	0.115	0.115	0.000	0.000	0.000	0.000
158	A	391	GLU	-1	-0.809	-0.910	26.754	-0.124	-0.124	0.000	0.000	0.000	0.000
159	A	392	ALA	0	-0.005	0.004	31.129	0.006	0.006	0.000	0.000	0.000	0.000
160	A	393	ALA	0	-0.007	-0.006	33.330	0.006	0.006	0.000	0.000	0.000	0.000
161	A	394	ALA	0	-0.011	-0.007	32.268	0.004	0.004	0.000	0.000	0.000	0.000
162	A	395	TYR	0	-0.024	-0.002	30.853	0.002	0.002	0.000	0.000	0.000	0.000
163	A	396	LYS	1	0.973	0.985	33.338	0.041	0.041	0.000	0.000	0.000	0.000
164	A	397	PRO	0	0.029	0.012	36.411	0.005	0.005	0.000	0.000	0.000	0.000
165	A	398	THR	0	0.023	0.003	32.185	0.004	0.004	0.000	0.000	0.000	0.000
166	A	399	VAL	0	-0.010	0.005	34.149	0.005	0.005	0.000	0.000	0.000	0.000
167	A	400	ILE	0	0.009	0.002	36.017	0.005	0.005	0.000	0.000	0.000	0.000
168	A	401	HIS	0	-0.025	-0.007	37.220	0.003	0.003	0.000	0.000	0.000	0.000
169	A	402	ARG	1	0.902	0.924	28.509	0.023	0.023	0.000	0.000	0.000	0.000
170	A	403	LEU	0	0.004	0.003	36.716	0.004	0.004	0.000	0.000	0.000	0.000
171	A	404	ARG	1	0.969	0.990	39.300	0.020	0.020	0.000	0.000	0.000	0.000
172	A	405	TYR	0	0.013	-0.007	38.771	0.002	0.002	0.000	0.000	0.000	0.000
173	A	406	ILE	0	-0.043	-0.007	35.163	0.003	0.003	0.000	0.000	0.000	0.000
174	A	407	ASP	-1	-0.734	-0.838	39.349	0.001	0.001	0.000	0.000	0.000	0.000
175	A	408	LEU	0	-0.028	-0.005	42.970	0.002	0.002	0.000	0.000	0.000	0.000
176	A	409	ARG	1	0.827	0.896	36.410	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	410	ILE	0	0.012	0.027	40.007	0.002	0.002	0.000	0.000	0.000	0.000
178	A	411	ASN	0	-0.027	-0.034	43.267	0.002	0.002	0.000	0.000	0.000	0.000
179	A	412	GLY	0	0.006	0.005	45.768	0.000	0.000	0.000	0.000	0.000	0.000
180	A	413	THR	0	-0.028	-0.030	42.660	0.002	0.002	0.000	0.000	0.000	0.000
181	A	414	LEU	0	-0.024	-0.017	45.290	0.001	0.001	0.000	0.000	0.000	0.000
182	A	415	ALA	0	-0.029	-0.012	48.175	0.000	0.000	0.000	0.000	0.000	0.000
183	A	416	MET	0	0.003	0.024	44.280	0.001	0.001	0.000	0.000	0.000	0.000
184	A	417	LEU	0	-0.013	-0.004	48.644	0.001	0.001	0.000	0.000	0.000	0.000
185	A	418	ARG	1	0.937	0.978	52.038	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	419	ASP	-1	-0.900	-0.932	53.678	0.011	0.011	0.000	0.000	0.000	0.000
187	A	420	PHE	0	-0.031	-0.011	51.538	0.001	0.001	0.000	0.000	0.000	0.000
188	A	421	PRO	0	0.057	0.033	56.171	0.000	0.000	0.000	0.000	0.000	0.000
189	A	422	ASP	-1	-0.870	-0.930	57.550	0.015	0.015	0.000	0.000	0.000	0.000
190	A	423	LEU	0	-0.011	-0.014	51.520	0.000	0.000	0.000	0.000	0.000	0.000
191	A	424	GLU	-1	-0.820	-0.920	54.023	0.009	0.009	0.000	0.000	0.000	0.000
192	A	425	LYS	1	0.912	0.957	55.294	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	426	TYR	0	-0.007	-0.005	56.263	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	427	VAL	0	-0.004	-0.005	49.797	0.000	0.000	0.000	0.000	0.000	0.000
195	A	428	ARG	1	0.912	0.956	51.080	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	429	PRO	0	0.028	0.023	51.379	0.000	0.000	0.000	0.000	0.000	0.000
197	A	430	ILE	0	0.017	0.019	49.545	0.000	0.000	0.000	0.000	0.000	0.000
198	A	431	ALA	0	-0.006	-0.009	47.082	0.000	0.000	0.000	0.000	0.000	0.000
199	A	432	VAL	0	-0.012	-0.009	47.017	0.000	0.000	0.000	0.000	0.000	0.000
200	A	433	THR	0	-0.007	-0.006	48.488	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	434	TYR	0	0.026	0.014	40.697	0.001	0.001	0.000	0.000	0.000	0.000
202	A	435	TRP	0	-0.083	-0.048	41.841	0.000	0.000	0.000	0.000	0.000	0.000
203	A	436	LYS	1	0.804	0.885	44.170	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	437	ASP	-1	-0.832	-0.911	46.039	0.008	0.008	0.000	0.000	0.000	0.000
205	A	438	TYR	0	0.004	-0.011	36.470	0.001	0.001	0.000	0.000	0.000	0.000
206	A	439	ARG	1	0.710	0.784	40.662	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	440	ASP	-1	-0.829	-0.906	41.471	0.001	0.001	0.000	0.000	0.000	0.000
208	A	441	GLU	-1	-0.961	-0.984	40.195	0.018	0.018	0.000	0.000	0.000	0.000
209	A	442	VAL	0	-0.053	-0.025	35.238	0.000	0.000	0.000	0.000	0.000	0.000
210	A	443	SER	0	-0.089	-0.059	36.540	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	444	PRO	0	0.054	0.040	38.591	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	445	ASP	-1	-0.863	-0.931	42.084	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	446	ILE	0	-0.126	-0.053	39.957	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	447	SER	0	0.040	0.011	43.318	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	448	VAL	0	-0.042	-0.009	41.110	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	449	GLU	-1	-0.759	-0.858	38.444	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	450	ASP	-1	-0.961	-0.968	41.693	-0.030	-0.030	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:234:SER)