FMO DATABASE

FMODB ID: QYNVY

Calculation Name: 3K66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2436194.265323
FMO2-HF: Nuclear repulsion	2344741.913299
FMO2-HF: Total energy	-91452.352024
FMO2-MP2: Total energy	-91719.089633

3D Structure Molmil

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.
-3.584	0.769	0.423	-2.706	-2.07	-0.01

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 : 0.044 / q_NPA : 0.021

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	-0.783	-0.891	2.551	-10.948	-6.595	0.423	-2.706	-2.070	-0.010
4	A	237	PRO	0	0.000	-0.004	4.973	0.396	0.396	0.000	0.000	0.000	0.000
5	A	238	TYR	0	-0.047	-0.075	6.764	0.469	0.469	0.000	0.000	0.000	0.000
6	A	239	PHE	0	0.026	-0.006	7.996	0.234	0.234	0.000	0.000	0.000	0.000
7	A	240	LYS	1	0.835	0.924	4.955	3.081	3.081	0.000	0.000	0.000	0.000
8	A	241	ILE	0	-0.007	0.013	10.204	0.149	0.149	0.000	0.000	0.000	0.000
9	A	242	ALA	0	0.045	0.007	12.933	0.021	0.021	0.000	0.000	0.000	0.000
10	A	243	ASN	0	0.068	0.097	16.208	0.050	0.050	0.000	0.000	0.000	0.000
11	A	244	TRP	0	0.020	0.008	15.477	0.033	0.033	0.000	0.000	0.000	0.000
12	A	245	THR	0	0.017	-0.049	19.219	0.009	0.009	0.000	0.000	0.000	0.000
13	A	246	ASN	0	-0.032	-0.016	19.696	0.033	0.033	0.000	0.000	0.000	0.000
14	A	247	GLU	-1	-0.657	-0.772	17.173	-0.710	-0.710	0.000	0.000	0.000	0.000
15	A	248	HIS	0	-0.074	-0.037	18.424	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	249	ASP	-1	-0.774	-0.881	18.712	-0.430	-0.430	0.000	0.000	0.000	0.000
17	A	250	ASP	-1	-0.872	-0.968	14.161	-0.604	-0.604	0.000	0.000	0.000	0.000
18	A	251	PHE	0	0.001	0.008	14.275	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	252	LYS	1	0.920	0.967	15.710	0.359	0.359	0.000	0.000	0.000	0.000
20	A	253	LYS	1	0.829	0.915	13.967	0.545	0.545	0.000	0.000	0.000	0.000
21	A	254	ALA	0	-0.006	-0.012	11.411	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	255	GLU	-1	-0.835	-0.905	12.503	-0.638	-0.638	0.000	0.000	0.000	0.000
23	A	256	MET	0	-0.012	0.008	15.213	0.031	0.031	0.000	0.000	0.000	0.000
24	A	257	ARG	1	0.894	0.935	8.877	1.485	1.485	0.000	0.000	0.000	0.000
25	A	258	MET	0	-0.053	-0.010	11.858	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	259	ASP	-1	-0.910	-0.973	12.664	-0.441	-0.441	0.000	0.000	0.000	0.000
27	A	260	GLU	-1	-0.924	-0.995	14.423	-0.384	-0.384	0.000	0.000	0.000	0.000
28	A	261	LYS	1	0.914	0.965	8.047	1.748	1.748	0.000	0.000	0.000	0.000
29	A	262	HIS	0	0.004	-0.009	13.426	0.031	0.031	0.000	0.000	0.000	0.000
30	A	263	ARG	1	1.003	1.011	16.107	0.473	0.473	0.000	0.000	0.000	0.000
31	A	264	LYS	1	0.887	0.971	14.225	0.418	0.418	0.000	0.000	0.000	0.000
32	A	265	LYS	1	0.864	0.929	11.911	0.730	0.730	0.000	0.000	0.000	0.000
33	A	266	VAL	0	0.033	0.017	17.715	0.045	0.045	0.000	0.000	0.000	0.000
34	A	267	ASP	-1	-0.872	-0.928	21.095	-0.198	-0.198	0.000	0.000	0.000	0.000
35	A	268	LYS	1	0.879	0.941	17.308	0.175	0.175	0.000	0.000	0.000	0.000
36	A	269	VAL	0	-0.017	-0.005	20.505	0.026	0.026	0.000	0.000	0.000	0.000
37	A	270	MET	0	0.017	0.003	22.971	0.028	0.028	0.000	0.000	0.000	0.000
38	A	271	LYS	1	0.862	0.930	24.766	0.079	0.079	0.000	0.000	0.000	0.000
39	A	272	GLU	-1	-0.842	-0.936	22.089	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	273	TRP	0	-0.040	-0.021	26.326	0.012	0.012	0.000	0.000	0.000	0.000
41	A	274	GLY	0	0.063	0.036	28.892	0.009	0.009	0.000	0.000	0.000	0.000
42	A	275	ASP	-1	-0.843	-0.901	28.374	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	276	LEU	0	-0.079	-0.051	28.018	0.009	0.009	0.000	0.000	0.000	0.000
44	A	277	GLU	-1	-0.909	-0.957	31.787	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	278	THR	0	-0.043	-0.025	34.268	0.005	0.005	0.000	0.000	0.000	0.000
46	A	279	ARG	1	0.843	0.915	34.805	0.025	0.025	0.000	0.000	0.000	0.000
47	A	280	TYR	0	-0.079	-0.101	36.519	0.004	0.004	0.000	0.000	0.000	0.000
48	A	281	ASN	0	0.003	-0.021	38.322	0.003	0.003	0.000	0.000	0.000	0.000
49	A	282	GLU	-1	-0.897	-0.931	38.686	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	283	GLN	0	-0.015	-0.021	39.539	0.002	0.002	0.000	0.000	0.000	0.000
51	A	284	LYS	1	0.946	1.001	42.180	0.047	0.047	0.000	0.000	0.000	0.000
52	A	285	ALA	0	0.029	0.010	43.869	0.001	0.001	0.000	0.000	0.000	0.000
53	A	286	LYS	1	0.940	0.976	42.954	0.012	0.012	0.000	0.000	0.000	0.000
54	A	287	ASP	-1	-0.843	-0.919	43.012	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	288	PRO	0	0.039	0.037	44.076	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	289	LYS	1	0.958	0.978	44.563	0.015	0.015	0.000	0.000	0.000	0.000
57	A	290	GLY	0	0.011	-0.005	41.969	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	291	ALA	0	-0.047	-0.040	40.118	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	292	GLU	-1	-0.801	-0.858	39.404	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	293	LYS	1	0.889	0.961	39.116	0.019	0.019	0.000	0.000	0.000	0.000
61	A	294	PHE	0	0.007	0.006	32.991	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	295	LYS	1	1.007	1.011	34.942	0.058	0.058	0.000	0.000	0.000	0.000
63	A	296	SER	0	0.008	0.008	35.079	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	297	GLN	0	-0.055	-0.036	33.128	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	298	MET	0	0.013	-0.005	29.666	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	299	ASN	0	0.013	0.031	30.196	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	300	ALA	0	0.046	0.036	30.215	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	301	ARG	1	0.843	0.924	23.443	0.101	0.101	0.000	0.000	0.000	0.000
69	A	302	PHE	0	0.029	0.010	26.057	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	303	GLN	0	0.024	-0.003	26.322	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	304	LYS	1	0.969	0.974	24.979	0.089	0.089	0.000	0.000	0.000	0.000
72	A	305	THR	0	-0.045	-0.024	20.906	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	306	VAL	0	-0.001	0.007	21.680	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	307	SER	0	0.049	0.021	22.333	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	308	SER	0	-0.018	0.005	19.118	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	309	LEU	0	0.003	-0.013	16.811	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	310	GLU	-1	-0.970	-0.984	18.647	-0.338	-0.338	0.000	0.000	0.000	0.000
78	A	311	GLU	-1	-0.949	-0.978	19.493	-0.340	-0.340	0.000	0.000	0.000	0.000
79	A	312	GLU	-1	-0.852	-0.918	13.059	-0.844	-0.844	0.000	0.000	0.000	0.000
80	A	313	HIS	0	-0.003	-0.001	15.906	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	314	LYS	1	0.975	0.988	17.281	0.338	0.338	0.000	0.000	0.000	0.000
82	A	315	ARG	1	0.920	0.956	10.623	1.162	1.162	0.000	0.000	0.000	0.000
83	A	316	MET	0	-0.075	-0.066	10.256	-0.108	-0.108	0.000	0.000	0.000	0.000
84	A	317	ARG	1	0.816	0.910	14.648	0.468	0.468	0.000	0.000	0.000	0.000
85	A	318	LYS	1	1.008	1.000	17.071	0.411	0.411	0.000	0.000	0.000	0.000
86	A	319	GLU	-1	-0.973	-0.966	11.801	-1.402	-1.402	0.000	0.000	0.000	0.000
87	A	320	ILE	0	-0.002	-0.018	12.448	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	321	GLU	-1	-0.895	-0.949	14.964	-0.452	-0.452	0.000	0.000	0.000	0.000
89	A	322	ALA	0	-0.021	0.001	18.401	0.054	0.054	0.000	0.000	0.000	0.000
90	A	323	VAL	0	0.019	0.012	14.090	0.029	0.029	0.000	0.000	0.000	0.000
91	A	324	HIS	1	0.892	0.971	17.293	0.598	0.598	0.000	0.000	0.000	0.000
92	A	325	GLU	-1	-0.912	-0.981	18.615	-0.332	-0.332	0.000	0.000	0.000	0.000
93	A	326	GLU	-1	-0.956	-0.969	18.829	-0.425	-0.425	0.000	0.000	0.000	0.000
94	A	327	ARG	1	0.885	0.943	12.774	0.867	0.867	0.000	0.000	0.000	0.000
95	A	328	VAL	0	-0.035	-0.011	20.827	0.047	0.047	0.000	0.000	0.000	0.000
96	A	329	GLN	0	0.036	0.001	23.458	0.038	0.038	0.000	0.000	0.000	0.000
97	A	330	ALA	0	-0.001	0.017	22.964	0.033	0.033	0.000	0.000	0.000	0.000
98	A	331	MET	0	0.002	-0.008	22.567	0.017	0.017	0.000	0.000	0.000	0.000
99	A	332	LEU	0	-0.066	-0.041	25.439	0.027	0.027	0.000	0.000	0.000	0.000
100	A	333	ASN	0	-0.010	-0.021	28.276	0.032	0.032	0.000	0.000	0.000	0.000
101	A	334	GLU	-1	-0.936	-0.947	26.189	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	335	LYS	1	0.967	0.995	29.351	0.190	0.190	0.000	0.000	0.000	0.000
103	A	336	LYS	1	0.810	0.899	31.497	0.193	0.193	0.000	0.000	0.000	0.000
104	A	337	ARG	1	0.931	0.985	29.228	0.160	0.160	0.000	0.000	0.000	0.000
105	A	338	ASP	-1	-0.851	-0.946	31.111	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	339	ALA	0	-0.034	-0.017	34.416	0.008	0.008	0.000	0.000	0.000	0.000
107	A	340	THR	0	-0.056	-0.045	36.730	0.010	0.010	0.000	0.000	0.000	0.000
108	A	341	HIS	0	-0.034	-0.003	37.289	0.006	0.006	0.000	0.000	0.000	0.000
109	A	342	ASP	-1	-0.840	-0.920	37.396	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	343	TYR	0	-0.053	-0.039	40.289	0.008	0.008	0.000	0.000	0.000	0.000
111	A	344	ARG	1	0.972	0.951	42.457	0.084	0.084	0.000	0.000	0.000	0.000
112	A	345	GLN	0	0.014	0.018	41.653	0.007	0.007	0.000	0.000	0.000	0.000
113	A	346	ALA	0	-0.039	-0.032	44.365	0.005	0.005	0.000	0.000	0.000	0.000
114	A	347	LEU	0	0.065	0.016	46.220	0.004	0.004	0.000	0.000	0.000	0.000
115	A	348	ALA	0	0.024	0.023	47.677	0.004	0.004	0.000	0.000	0.000	0.000
116	A	349	THR	0	-0.091	-0.068	47.416	0.004	0.004	0.000	0.000	0.000	0.000
117	A	350	HIS	0	-0.050	-0.028	49.956	0.002	0.002	0.000	0.000	0.000	0.000
118	A	351	VAL	0	0.000	0.021	52.332	0.002	0.002	0.000	0.000	0.000	0.000
119	A	352	ASN	0	-0.075	-0.011	52.386	0.003	0.003	0.000	0.000	0.000	0.000
120	A	353	LYS	1	0.974	0.978	51.253	0.050	0.050	0.000	0.000	0.000	0.000
121	A	354	PRO	0	0.032	-0.012	53.391	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	355	ASN	0	0.000	0.049	46.764	0.001	0.001	0.000	0.000	0.000	0.000
123	A	356	LYS	1	0.935	0.955	49.794	0.049	0.049	0.000	0.000	0.000	0.000
124	A	357	HIS	0	0.023	0.009	45.560	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	358	SER	0	0.001	0.006	45.398	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	359	VAL	0	0.067	0.033	45.262	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	360	LEU	0	0.023	0.014	45.701	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	361	GLN	0	-0.034	-0.019	41.705	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	362	SER	0	0.007	0.028	41.437	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	363	LEU	0	0.027	0.014	41.109	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	364	LYS	1	0.912	0.955	41.773	0.086	0.086	0.000	0.000	0.000	0.000
132	A	365	ALA	0	-0.013	0.000	37.463	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	366	TYR	0	-0.001	-0.026	37.242	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	367	ILE	0	0.013	0.000	38.012	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	368	ARG	1	0.900	0.960	35.944	0.121	0.121	0.000	0.000	0.000	0.000
136	A	369	ALA	0	-0.085	-0.046	33.781	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	370	GLU	-1	-0.699	-0.842	33.848	-0.161	-0.161	0.000	0.000	0.000	0.000
138	A	371	GLU	-1	-0.714	-0.841	35.496	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	372	LYS	1	0.888	0.962	27.146	0.243	0.243	0.000	0.000	0.000	0.000
140	A	373	ASP	-1	-0.816	-0.901	31.322	-0.221	-0.221	0.000	0.000	0.000	0.000
141	A	374	ARG	1	0.937	0.993	32.302	0.135	0.135	0.000	0.000	0.000	0.000
142	A	375	MET	0	-0.006	0.017	30.458	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	376	HIS	0	-0.009	-0.016	25.774	0.002	0.002	0.000	0.000	0.000	0.000
144	A	377	THR	0	-0.036	-0.022	29.753	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	378	LEU	0	0.005	-0.003	31.496	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	379	ASN	0	0.033	0.006	29.591	0.009	0.009	0.000	0.000	0.000	0.000
147	A	380	ARG	1	0.886	0.960	24.238	0.332	0.332	0.000	0.000	0.000	0.000
148	A	381	TYR	0	-0.015	-0.019	28.952	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	382	ARG	1	0.886	0.935	31.743	0.179	0.179	0.000	0.000	0.000	0.000
150	A	383	HIS	0	0.037	0.007	26.218	0.011	0.011	0.000	0.000	0.000	0.000
151	A	384	LEU	0	-0.001	-0.009	26.786	0.001	0.001	0.000	0.000	0.000	0.000
152	A	385	LEU	0	-0.022	-0.012	29.585	0.007	0.007	0.000	0.000	0.000	0.000
153	A	386	LYS	1	0.787	0.885	30.899	0.191	0.191	0.000	0.000	0.000	0.000
154	A	387	ALA	0	-0.031	0.001	26.880	0.002	0.002	0.000	0.000	0.000	0.000
155	A	388	ASP	-1	-0.853	-0.921	27.442	-0.275	-0.275	0.000	0.000	0.000	0.000
156	A	389	SER	0	0.019	0.001	30.361	0.005	0.005	0.000	0.000	0.000	0.000
157	A	390	LYS	1	0.864	0.926	29.916	0.239	0.239	0.000	0.000	0.000	0.000
158	A	391	GLU	-1	-0.880	-0.951	26.540	-0.315	-0.315	0.000	0.000	0.000	0.000
159	A	392	ALA	0	0.021	0.017	30.958	0.002	0.002	0.000	0.000	0.000	0.000
160	A	393	ALA	0	0.031	0.000	32.941	0.008	0.008	0.000	0.000	0.000	0.000
161	A	394	ALA	0	-0.071	-0.020	32.501	0.010	0.010	0.000	0.000	0.000	0.000
162	A	395	TYR	0	0.020	0.002	29.547	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	396	LYS	1	0.996	1.003	33.459	0.143	0.143	0.000	0.000	0.000	0.000
164	A	397	PRO	0	0.001	0.013	36.407	0.005	0.005	0.000	0.000	0.000	0.000
165	A	398	THR	0	0.044	0.000	32.256	0.009	0.009	0.000	0.000	0.000	0.000
166	A	399	VAL	0	-0.014	0.004	33.537	0.001	0.001	0.000	0.000	0.000	0.000
167	A	400	ILE	0	-0.009	-0.012	35.713	0.005	0.005	0.000	0.000	0.000	0.000
168	A	401	HIS	0	-0.024	-0.004	37.335	0.002	0.002	0.000	0.000	0.000	0.000
169	A	402	ARG	1	0.933	0.960	28.854	0.238	0.238	0.000	0.000	0.000	0.000
170	A	403	LEU	0	0.004	-0.005	36.579	0.004	0.004	0.000	0.000	0.000	0.000
171	A	404	ARG	1	0.985	1.006	38.776	0.119	0.119	0.000	0.000	0.000	0.000
172	A	405	TYR	0	0.012	-0.010	38.822	0.005	0.005	0.000	0.000	0.000	0.000
173	A	406	ILE	0	-0.044	0.008	35.124	0.003	0.003	0.000	0.000	0.000	0.000
174	A	407	ASP	-1	-0.825	-0.899	39.321	-0.115	-0.115	0.000	0.000	0.000	0.000
175	A	408	LEU	0	-0.059	-0.027	42.871	0.005	0.005	0.000	0.000	0.000	0.000
176	A	409	ARG	1	0.890	0.952	36.508	0.151	0.151	0.000	0.000	0.000	0.000
177	A	410	ILE	0	0.040	0.051	39.855	0.005	0.005	0.000	0.000	0.000	0.000
178	A	411	ASN	0	0.023	-0.008	43.155	0.007	0.007	0.000	0.000	0.000	0.000
179	A	412	GLY	0	-0.023	-0.009	45.857	0.005	0.005	0.000	0.000	0.000	0.000
180	A	413	THR	0	-0.027	-0.057	42.673	0.004	0.004	0.000	0.000	0.000	0.000
181	A	414	LEU	0	-0.019	-0.012	45.281	0.004	0.004	0.000	0.000	0.000	0.000
182	A	415	ALA	0	-0.023	-0.012	48.244	0.005	0.005	0.000	0.000	0.000	0.000
183	A	416	MET	0	-0.059	-0.016	44.172	0.003	0.003	0.000	0.000	0.000	0.000
184	A	417	LEU	0	-0.022	-0.013	48.730	0.002	0.002	0.000	0.000	0.000	0.000
185	A	418	ARG	1	0.939	0.979	52.020	0.070	0.070	0.000	0.000	0.000	0.000
186	A	419	ASP	-1	-0.879	-0.927	54.108	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	420	PHE	0	-0.040	-0.014	52.364	0.002	0.002	0.000	0.000	0.000	0.000
188	A	421	PRO	0	0.055	0.051	56.064	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	422	ASP	-1	-0.880	-0.964	57.110	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	423	LEU	0	0.012	-0.010	51.500	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	424	GLU	-1	-0.981	-1.000	54.226	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	425	LYS	1	0.914	0.964	55.334	0.047	0.047	0.000	0.000	0.000	0.000
193	A	426	TYR	0	-0.005	-0.019	56.231	0.000	0.000	0.000	0.000	0.000	0.000
194	A	427	VAL	0	0.005	0.003	49.699	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	428	ARG	1	1.029	1.017	51.094	0.069	0.069	0.000	0.000	0.000	0.000
196	A	429	PRO	0	-0.011	0.004	51.135	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	430	ILE	0	0.013	0.008	49.066	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	431	ALA	0	-0.001	-0.005	46.721	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	432	VAL	0	-0.002	-0.007	46.702	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	433	THR	0	0.019	0.016	47.916	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	434	TYR	0	0.027	0.035	39.852	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	435	TRP	0	-0.073	-0.042	41.829	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	436	LYS	1	0.839	0.905	43.614	0.089	0.089	0.000	0.000	0.000	0.000
204	A	437	ASP	-1	-0.862	-0.950	44.880	-0.095	-0.095	0.000	0.000	0.000	0.000
205	A	438	TYR	0	-0.022	-0.031	35.102	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	439	ARG	1	0.777	0.848	40.052	0.119	0.119	0.000	0.000	0.000	0.000
207	A	440	ASP	-1	-0.825	-0.887	40.507	-0.110	-0.110	0.000	0.000	0.000	0.000
208	A	441	GLU	-1	-0.994	-0.989	39.487	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	442	VAL	0	-0.046	-0.027	34.598	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	443	SER	0	-0.131	-0.075	35.779	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	444	PRO	0	0.035	0.012	37.685	0.004	0.004	0.000	0.000	0.000	0.000
212	A	445	ASP	-1	-0.940	-0.955	40.894	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	446	ILE	0	-0.045	-0.018	38.752	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	447	SER	0	0.035	0.006	42.082	0.002	0.002	0.000	0.000	0.000	0.000
215	A	448	VAL	0	-0.056	-0.022	40.006	0.002	0.002	0.000	0.000	0.000	0.000
216	A	449	GLU	-1	-0.780	-0.854	37.952	-0.160	-0.160	0.000	0.000	0.000	0.000
217	A	450	ASP	-1	-0.956	-0.967	41.088	-0.132	-0.132	0.000	0.000	0.000	0.000

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