FMO DATABASE

FMODB ID: 4G32N

Calculation Name: 6WWH-N-Other547

Preferred Name:

Target Type:

Ligand Name: taxol | guanosine-5'-triphosphate | phosphoaminophosphonic acid-adenylate ester | guanosine-5'-diphosphate | magnesium ion

Ligand 3-letter code: TA1 | GTP | ANP | GDP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6WWH

Chain ID: N

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	365
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5710558.056542
FMO2-HF: Nuclear repulsion	5566529.549623
FMO2-HF: Total energy	-144028.506919
FMO2-MP2: Total energy	-144445.091694

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:391:ASN)

Summations of interaction energy for fragment #1(A:391:ASN)

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.
-72.72	-69.155	11.037	-7.095	-7.509	-0.084

Interaction energy analysis for fragmet #1(A:391:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.892

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	393	GLN	0	0.040	0.033	3.636	-8.141	-6.540	-0.012	-0.808	-0.781	-0.001
289	A	679	ALA	0	-0.024	-0.007	4.584	-5.310	-5.273	-0.001	-0.003	-0.034	0.000
313	A	703	GLY	0	0.014	0.002	3.890	-0.397	0.002	0.002	-0.108	-0.293	0.000
314	A	704	ASN	0	-0.001	-0.005	1.882	-51.241	-50.119	11.038	-6.103	-6.058	-0.083
315	A	705	SER	0	-0.008	-0.018	3.568	9.006	9.244	0.011	0.017	-0.266	0.000
316	A	706	LYS	1	0.865	0.916	4.172	49.372	49.540	-0.001	-0.090	-0.077	0.000
4	A	394	VAL	0	-0.010	0.009	6.438	1.957	1.957	0.000	0.000	0.000	0.000
5	A	395	THR	0	0.020	0.023	10.127	0.266	0.266	0.000	0.000	0.000	0.000
6	A	396	VAL	0	-0.021	-0.017	13.117	0.680	0.680	0.000	0.000	0.000	0.000
7	A	397	ALA	0	0.035	0.027	15.895	0.635	0.635	0.000	0.000	0.000	0.000
8	A	398	VAL	0	-0.015	0.005	19.382	0.186	0.186	0.000	0.000	0.000	0.000
9	A	399	ARG	1	0.819	0.901	23.021	11.475	11.475	0.000	0.000	0.000	0.000
10	A	400	VAL	0	-0.008	0.000	26.093	0.201	0.201	0.000	0.000	0.000	0.000
11	A	401	ARG	1	0.747	0.847	29.549	9.199	9.199	0.000	0.000	0.000	0.000
12	A	402	PRO	0	0.081	0.050	32.467	0.114	0.114	0.000	0.000	0.000	0.000
13	A	403	PHE	0	0.038	0.020	35.990	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	404	SER	0	-0.019	-0.019	39.120	0.157	0.157	0.000	0.000	0.000	0.000
15	A	405	LYS	1	1.006	0.980	40.640	7.292	7.292	0.000	0.000	0.000	0.000
16	A	406	ARG	1	0.857	0.932	40.040	7.915	7.915	0.000	0.000	0.000	0.000
17	A	407	GLU	-1	-0.704	-0.809	39.162	-8.284	-8.284	0.000	0.000	0.000	0.000
18	A	408	LYS	1	0.923	0.956	40.847	7.993	7.993	0.000	0.000	0.000	0.000
19	A	409	THR	0	-0.052	-0.030	45.262	0.189	0.189	0.000	0.000	0.000	0.000
20	A	410	GLU	-1	-0.881	-0.945	44.380	-7.200	-7.200	0.000	0.000	0.000	0.000
21	A	411	LYS	1	0.910	0.967	46.463	6.357	6.357	0.000	0.000	0.000	0.000
22	A	412	ALA	0	-0.002	0.010	42.624	0.017	0.017	0.000	0.000	0.000	0.000
23	A	413	SER	0	0.021	0.008	41.480	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	414	GLN	0	-0.051	-0.021	35.766	0.073	0.073	0.000	0.000	0.000	0.000
25	A	415	VAL	0	-0.005	-0.001	35.204	0.154	0.154	0.000	0.000	0.000	0.000
26	A	416	VAL	0	-0.024	0.012	30.832	-0.139	-0.139	0.000	0.000	0.000	0.000
27	A	417	PHE	0	0.048	0.017	32.785	0.221	0.221	0.000	0.000	0.000	0.000
28	A	418	THR	0	-0.021	-0.010	28.647	-0.306	-0.306	0.000	0.000	0.000	0.000
29	A	419	ASN	0	-0.045	-0.021	29.340	0.549	0.549	0.000	0.000	0.000	0.000
30	A	420	GLY	0	0.048	0.040	27.398	-0.202	-0.202	0.000	0.000	0.000	0.000
31	A	421	GLU	-1	-0.897	-0.964	21.541	-13.178	-13.178	0.000	0.000	0.000	0.000
32	A	422	GLU	-1	-0.897	-0.903	24.306	-11.152	-11.152	0.000	0.000	0.000	0.000
33	A	423	ILE	0	-0.020	-0.013	25.920	0.435	0.435	0.000	0.000	0.000	0.000
34	A	424	THR	0	0.006	-0.003	27.822	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	425	VAL	0	-0.028	-0.035	30.397	0.085	0.085	0.000	0.000	0.000	0.000
36	A	426	GLU	-1	-0.890	-0.940	32.949	-8.324	-8.324	0.000	0.000	0.000	0.000
37	A	427	HIS	0	-0.050	-0.024	36.528	0.110	0.110	0.000	0.000	0.000	0.000
38	A	428	PRO	0	0.061	0.030	38.571	0.102	0.102	0.000	0.000	0.000	0.000
39	A	429	ASP	-1	-0.834	-0.905	42.020	-7.018	-7.018	0.000	0.000	0.000	0.000
40	A	430	MET	0	0.007	-0.003	40.612	0.195	0.195	0.000	0.000	0.000	0.000
41	A	431	LYS	1	0.842	0.906	40.579	7.243	7.243	0.000	0.000	0.000	0.000
42	A	432	GLN	0	-0.050	-0.036	35.204	-0.247	-0.247	0.000	0.000	0.000	0.000
43	A	433	VAL	0	0.036	0.024	33.836	0.079	0.079	0.000	0.000	0.000	0.000
44	A	434	TYR	0	0.004	-0.017	30.099	-0.146	-0.146	0.000	0.000	0.000	0.000
45	A	435	SER	0	-0.013	-0.028	27.684	0.242	0.242	0.000	0.000	0.000	0.000
46	A	436	PHE	0	-0.034	-0.024	24.020	-0.173	-0.173	0.000	0.000	0.000	0.000
47	A	437	ILE	0	0.026	0.008	20.495	0.276	0.276	0.000	0.000	0.000	0.000
48	A	438	TYR	0	-0.032	-0.021	19.052	-0.169	-0.169	0.000	0.000	0.000	0.000
49	A	439	ASP	-1	-0.817	-0.912	14.491	-20.296	-20.296	0.000	0.000	0.000	0.000
50	A	440	VAL	0	-0.008	-0.012	18.069	0.341	0.341	0.000	0.000	0.000	0.000
51	A	441	SER	0	-0.005	-0.020	20.764	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	442	PHE	0	-0.013	-0.013	21.110	0.469	0.469	0.000	0.000	0.000	0.000
53	A	443	TRP	0	0.061	0.024	26.175	0.128	0.128	0.000	0.000	0.000	0.000
54	A	444	SER	0	-0.053	-0.034	29.757	0.067	0.067	0.000	0.000	0.000	0.000
55	A	445	PHE	0	-0.036	-0.024	31.933	0.244	0.244	0.000	0.000	0.000	0.000
56	A	446	ASP	-1	-0.850	-0.943	34.654	-7.889	-7.889	0.000	0.000	0.000	0.000
57	A	447	GLU	-1	-0.902	-0.957	36.321	-8.353	-8.353	0.000	0.000	0.000	0.000
58	A	448	CYS	0	-0.058	-0.020	37.631	0.041	0.041	0.000	0.000	0.000	0.000
59	A	449	HIS	0	-0.048	-0.024	33.368	0.198	0.198	0.000	0.000	0.000	0.000
60	A	450	PRO	0	0.011	-0.012	34.142	-0.201	-0.201	0.000	0.000	0.000	0.000
61	A	451	GLY	0	0.021	0.015	30.356	-0.181	-0.181	0.000	0.000	0.000	0.000
62	A	452	TYR	0	-0.033	0.010	29.806	-0.408	-0.408	0.000	0.000	0.000	0.000
63	A	453	ALA	0	-0.017	-0.003	27.482	-0.188	-0.188	0.000	0.000	0.000	0.000
64	A	454	SER	0	0.038	0.016	29.275	0.184	0.184	0.000	0.000	0.000	0.000
65	A	455	GLN	0	0.035	0.006	28.366	-0.588	-0.588	0.000	0.000	0.000	0.000
66	A	456	THR	0	0.053	0.017	26.950	-0.446	-0.446	0.000	0.000	0.000	0.000
67	A	457	THR	0	0.021	0.046	25.761	-0.262	-0.262	0.000	0.000	0.000	0.000
68	A	458	VAL	0	-0.028	-0.002	23.296	-0.574	-0.574	0.000	0.000	0.000	0.000
69	A	459	TYR	0	-0.065	-0.068	21.875	-0.847	-0.847	0.000	0.000	0.000	0.000
70	A	460	GLU	-1	-0.857	-0.945	21.078	-14.602	-14.602	0.000	0.000	0.000	0.000
71	A	461	THR	0	-0.071	-0.038	20.044	-0.437	-0.437	0.000	0.000	0.000	0.000
72	A	462	LEU	0	-0.043	-0.031	15.941	-0.861	-0.861	0.000	0.000	0.000	0.000
73	A	463	ALA	0	-0.045	-0.013	16.858	-1.016	-1.016	0.000	0.000	0.000	0.000
74	A	464	ALA	0	0.077	0.041	17.598	-0.802	-0.802	0.000	0.000	0.000	0.000
75	A	465	PRO	0	0.016	0.000	14.655	-0.638	-0.638	0.000	0.000	0.000	0.000
76	A	466	LEU	0	-0.049	-0.031	12.116	-1.627	-1.627	0.000	0.000	0.000	0.000
77	A	467	LEU	0	-0.011	0.005	14.149	-0.762	-0.762	0.000	0.000	0.000	0.000
78	A	468	ASP	-1	-0.913	-0.950	13.404	-20.963	-20.963	0.000	0.000	0.000	0.000
79	A	469	ARG	1	0.838	0.897	8.825	27.695	27.695	0.000	0.000	0.000	0.000
80	A	470	ALA	0	0.002	0.004	11.299	-1.198	-1.198	0.000	0.000	0.000	0.000
81	A	471	PHE	0	0.013	0.014	13.669	0.402	0.402	0.000	0.000	0.000	0.000
82	A	472	GLU	-1	-0.883	-0.927	8.959	-30.264	-30.264	0.000	0.000	0.000	0.000
83	A	473	GLY	0	0.010	0.015	11.867	-0.195	-0.195	0.000	0.000	0.000	0.000
84	A	474	TYR	0	-0.043	-0.021	6.592	-4.101	-4.101	0.000	0.000	0.000	0.000
85	A	475	ASN	0	0.025	0.007	8.637	3.842	3.842	0.000	0.000	0.000	0.000
86	A	476	THR	0	0.018	0.010	9.203	-2.339	-2.339	0.000	0.000	0.000	0.000
87	A	477	CYS	0	-0.038	-0.009	11.587	2.015	2.015	0.000	0.000	0.000	0.000
88	A	478	LEU	0	0.031	0.016	13.863	-0.829	-0.829	0.000	0.000	0.000	0.000
89	A	479	PHE	0	0.001	0.001	13.532	1.184	1.184	0.000	0.000	0.000	0.000
90	A	480	ALA	0	0.035	0.019	18.541	0.070	0.070	0.000	0.000	0.000	0.000
91	A	481	TYR	0	-0.020	-0.018	21.576	0.199	0.199	0.000	0.000	0.000	0.000
92	A	482	GLY	0	0.043	0.012	23.263	0.028	0.028	0.000	0.000	0.000	0.000
93	A	483	GLN	0	-0.003	0.013	26.773	0.047	0.047	0.000	0.000	0.000	0.000
94	A	484	THR	0	-0.059	-0.040	30.267	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	485	GLY	0	0.012	0.000	33.131	0.144	0.144	0.000	0.000	0.000	0.000
96	A	486	SER	0	-0.034	-0.039	29.441	0.280	0.280	0.000	0.000	0.000	0.000
97	A	487	GLY	0	-0.007	0.008	31.095	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	488	LYS	1	0.956	0.971	26.773	10.946	10.946	0.000	0.000	0.000	0.000
99	A	489	SER	0	0.009	0.013	27.756	-0.326	-0.326	0.000	0.000	0.000	0.000
100	A	490	TYR	0	0.047	0.032	29.947	-0.174	-0.174	0.000	0.000	0.000	0.000
101	A	491	THR	0	0.030	0.027	24.785	0.022	0.022	0.000	0.000	0.000	0.000
102	A	492	MET	0	-0.008	-0.006	22.476	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	493	MET	0	0.028	0.009	26.183	-0.184	-0.184	0.000	0.000	0.000	0.000
104	A	494	GLY	0	-0.026	-0.007	29.131	0.102	0.102	0.000	0.000	0.000	0.000
105	A	495	LEU	0	-0.095	-0.053	31.588	0.165	0.165	0.000	0.000	0.000	0.000
106	A	496	ASN	0	-0.033	-0.030	34.303	-0.281	-0.281	0.000	0.000	0.000	0.000
107	A	497	GLU	-1	-0.877	-0.931	36.754	-8.208	-8.208	0.000	0.000	0.000	0.000
108	A	498	GLU	-1	-0.849	-0.912	32.369	-10.060	-10.060	0.000	0.000	0.000	0.000
109	A	499	PRO	0	0.072	0.040	30.291	-0.151	-0.151	0.000	0.000	0.000	0.000
110	A	500	GLY	0	0.010	0.006	28.356	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	501	ILE	0	0.012	-0.014	21.666	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	502	ILE	0	-0.019	-0.009	24.010	-0.330	-0.330	0.000	0.000	0.000	0.000
113	A	503	PRO	0	-0.010	0.002	25.078	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	504	ARG	1	0.780	0.883	25.412	11.166	11.166	0.000	0.000	0.000	0.000
115	A	505	PHE	0	0.046	0.019	16.986	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	506	CYS	0	-0.088	-0.040	22.815	-0.271	-0.271	0.000	0.000	0.000	0.000
117	A	507	GLU	-1	-0.839	-0.934	24.922	-10.570	-10.570	0.000	0.000	0.000	0.000
118	A	508	ASP	-1	-0.847	-0.887	22.575	-13.649	-13.649	0.000	0.000	0.000	0.000
119	A	509	LEU	0	0.003	0.004	19.353	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	510	PHE	0	0.002	-0.007	22.675	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	511	ALA	0	0.006	0.008	25.989	0.213	0.213	0.000	0.000	0.000	0.000
122	A	512	GLN	0	-0.045	-0.036	19.114	0.409	0.409	0.000	0.000	0.000	0.000
123	A	513	ILE	0	0.006	-0.001	21.229	-0.272	-0.272	0.000	0.000	0.000	0.000
124	A	514	ALA	0	-0.003	0.006	23.778	0.216	0.216	0.000	0.000	0.000	0.000
125	A	515	LYS	1	0.892	0.954	21.772	13.763	13.763	0.000	0.000	0.000	0.000
126	A	516	LYS	1	0.903	0.938	21.541	13.325	13.325	0.000	0.000	0.000	0.000
127	A	517	GLN	0	0.013	0.037	24.977	-0.361	-0.361	0.000	0.000	0.000	0.000
128	A	518	THR	0	-0.048	-0.047	26.241	0.457	0.457	0.000	0.000	0.000	0.000
129	A	519	SER	0	-0.020	-0.025	28.382	0.085	0.085	0.000	0.000	0.000	0.000
130	A	520	GLU	-1	-0.884	-0.916	25.788	-11.247	-11.247	0.000	0.000	0.000	0.000
131	A	521	VAL	0	-0.030	-0.026	21.327	-0.377	-0.377	0.000	0.000	0.000	0.000
132	A	522	SER	0	-0.023	0.006	24.467	0.099	0.099	0.000	0.000	0.000	0.000
133	A	523	TYR	0	0.032	0.002	20.196	-0.494	-0.494	0.000	0.000	0.000	0.000
134	A	524	HIS	0	-0.070	-0.043	23.149	0.703	0.703	0.000	0.000	0.000	0.000
135	A	525	LEU	0	0.009	0.009	22.013	-0.806	-0.806	0.000	0.000	0.000	0.000
136	A	526	GLU	-1	-0.832	-0.917	22.954	-12.198	-12.198	0.000	0.000	0.000	0.000
137	A	527	MET	0	-0.063	-0.012	23.038	-0.531	-0.531	0.000	0.000	0.000	0.000
138	A	528	SER	0	0.047	0.020	22.345	0.345	0.345	0.000	0.000	0.000	0.000
139	A	529	PHE	0	-0.012	-0.018	23.775	-0.395	-0.395	0.000	0.000	0.000	0.000
140	A	530	PHE	0	0.033	0.012	20.638	0.509	0.509	0.000	0.000	0.000	0.000
141	A	531	GLU	-1	-0.756	-0.865	25.592	-10.503	-10.503	0.000	0.000	0.000	0.000
142	A	532	VAL	0	-0.018	-0.012	23.166	0.035	0.035	0.000	0.000	0.000	0.000
143	A	533	TYR	0	-0.019	-0.045	26.572	0.184	0.184	0.000	0.000	0.000	0.000
144	A	534	ASN	0	-0.037	-0.027	29.819	0.107	0.107	0.000	0.000	0.000	0.000
145	A	535	GLU	-1	-0.810	-0.873	24.772	-12.783	-12.783	0.000	0.000	0.000	0.000
146	A	536	LYS	1	0.815	0.906	27.801	10.615	10.615	0.000	0.000	0.000	0.000
147	A	537	ILE	0	0.054	0.033	24.547	-0.205	-0.205	0.000	0.000	0.000	0.000
148	A	538	HIS	0	-0.041	-0.020	28.079	0.256	0.256	0.000	0.000	0.000	0.000
149	A	539	ASP	-1	-0.750	-0.880	28.973	-10.937	-10.937	0.000	0.000	0.000	0.000
150	A	540	LEU	0	-0.095	-0.030	27.955	0.351	0.351	0.000	0.000	0.000	0.000
151	A	541	LEU	0	0.023	0.005	28.002	0.132	0.132	0.000	0.000	0.000	0.000
152	A	542	VAL	0	-0.031	-0.010	32.299	0.361	0.361	0.000	0.000	0.000	0.000
153	A	543	CYS	0	-0.014	0.000	35.149	0.034	0.034	0.000	0.000	0.000	0.000
154	A	544	LYS	1	0.874	0.933	38.089	7.516	7.516	0.000	0.000	0.000	0.000
155	A	545	GLY	0	0.044	0.032	40.395	0.051	0.051	0.000	0.000	0.000	0.000
156	A	546	GLU	-1	-0.896	-0.934	43.845	-7.037	-7.037	0.000	0.000	0.000	0.000
157	A	547	ASN	0	-0.030	-0.034	42.752	0.095	0.095	0.000	0.000	0.000	0.000
158	A	548	GLY	0	0.020	0.006	45.717	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	549	GLN	0	-0.012	-0.017	39.765	-0.257	-0.257	0.000	0.000	0.000	0.000
160	A	550	ARG	1	0.940	0.971	38.366	7.982	7.982	0.000	0.000	0.000	0.000
161	A	551	LYS	1	0.867	0.946	34.251	9.120	9.120	0.000	0.000	0.000	0.000
162	A	552	GLN	0	0.004	-0.003	34.723	0.265	0.265	0.000	0.000	0.000	0.000
163	A	553	PRO	0	-0.042	-0.015	32.501	-0.267	-0.267	0.000	0.000	0.000	0.000
164	A	554	LEU	0	0.019	0.018	28.866	0.169	0.169	0.000	0.000	0.000	0.000
165	A	555	ARG	1	0.945	0.959	27.759	10.718	10.718	0.000	0.000	0.000	0.000
166	A	556	ALA	0	0.047	0.022	22.268	-0.124	-0.124	0.000	0.000	0.000	0.000
167	A	557	ARG	1	0.802	0.897	23.177	12.426	12.426	0.000	0.000	0.000	0.000
168	A	558	GLU	-1	-0.794	-0.889	17.487	-17.567	-17.567	0.000	0.000	0.000	0.000
169	A	559	HIS	0	0.038	0.031	18.644	0.147	0.147	0.000	0.000	0.000	0.000
170	A	560	PRO	0	-0.047	-0.030	18.524	-0.797	-0.797	0.000	0.000	0.000	0.000
171	A	561	VAL	0	-0.018	-0.010	15.787	-0.136	-0.136	0.000	0.000	0.000	0.000
172	A	562	SER	0	-0.017	-0.012	14.543	-1.113	-1.113	0.000	0.000	0.000	0.000
173	A	563	GLY	0	0.082	0.046	13.831	-1.710	-1.710	0.000	0.000	0.000	0.000
174	A	564	PRO	0	-0.086	-0.044	15.657	1.381	1.381	0.000	0.000	0.000	0.000
175	A	565	TYR	0	-0.021	-0.005	17.947	-0.499	-0.499	0.000	0.000	0.000	0.000
176	A	566	VAL	0	0.008	-0.007	20.744	0.363	0.363	0.000	0.000	0.000	0.000
177	A	567	GLU	-1	-0.829	-0.906	24.258	-11.508	-11.508	0.000	0.000	0.000	0.000
178	A	568	GLY	0	-0.010	-0.020	27.402	0.184	0.184	0.000	0.000	0.000	0.000
179	A	569	LEU	0	-0.047	-0.012	23.983	0.268	0.268	0.000	0.000	0.000	0.000
180	A	570	SER	0	-0.025	0.000	27.997	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	571	MET	0	-0.006	0.009	22.562	-0.343	-0.343	0.000	0.000	0.000	0.000
182	A	572	ASN	0	-0.013	-0.010	27.509	0.633	0.633	0.000	0.000	0.000	0.000
183	A	573	VAL	0	0.018	0.015	27.267	-0.456	-0.456	0.000	0.000	0.000	0.000
184	A	574	VAL	0	-0.041	-0.030	25.927	0.348	0.348	0.000	0.000	0.000	0.000
185	A	575	SER	0	-0.020	-0.018	27.924	-0.132	-0.132	0.000	0.000	0.000	0.000
186	A	576	SER	0	0.059	0.026	29.694	0.010	0.010	0.000	0.000	0.000	0.000
187	A	577	TYR	0	0.045	0.017	27.954	-0.322	-0.322	0.000	0.000	0.000	0.000
188	A	578	SER	0	0.038	0.012	30.192	0.003	0.003	0.000	0.000	0.000	0.000
189	A	579	ASP	-1	-0.848	-0.908	31.456	-9.386	-9.386	0.000	0.000	0.000	0.000
190	A	580	ILE	0	-0.025	-0.013	25.791	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	581	GLN	0	-0.022	-0.018	29.650	0.044	0.044	0.000	0.000	0.000	0.000
192	A	582	SER	0	0.033	0.031	32.327	0.104	0.104	0.000	0.000	0.000	0.000
193	A	583	TRP	0	0.037	0.008	30.756	0.178	0.178	0.000	0.000	0.000	0.000
194	A	584	LEU	0	-0.038	-0.020	27.570	0.029	0.029	0.000	0.000	0.000	0.000
195	A	585	GLU	-1	-0.959	-0.978	31.616	-8.564	-8.564	0.000	0.000	0.000	0.000
196	A	586	LEU	0	-0.020	0.009	34.661	0.333	0.333	0.000	0.000	0.000	0.000
197	A	587	GLY	0	0.070	0.028	31.524	0.083	0.083	0.000	0.000	0.000	0.000
198	A	588	ASN	0	-0.056	-0.059	29.663	-0.113	-0.113	0.000	0.000	0.000	0.000
199	A	589	LYS	1	0.852	0.927	33.309	8.574	8.574	0.000	0.000	0.000	0.000
200	A	590	GLN	0	-0.009	0.009	34.179	0.279	0.279	0.000	0.000	0.000	0.000
201	A	591	ARG	1	0.863	0.951	28.899	11.174	11.174	0.000	0.000	0.000	0.000
202	A	592	ALA	0	-0.020	-0.003	32.965	0.316	0.316	0.000	0.000	0.000	0.000
203	A	593	THR	0	-0.045	-0.035	33.351	-0.210	-0.210	0.000	0.000	0.000	0.000
204	A	594	ALA	0	0.004	0.001	35.830	0.245	0.245	0.000	0.000	0.000	0.000
205	A	595	ALA	0	-0.009	0.031	38.172	-0.184	-0.184	0.000	0.000	0.000	0.000
206	A	596	THR	0	-0.076	-0.040	36.920	0.161	0.161	0.000	0.000	0.000	0.000
207	A	597	GLY	0	0.025	0.007	40.194	0.112	0.112	0.000	0.000	0.000	0.000
208	A	598	MET	0	-0.010	-0.007	36.707	0.021	0.021	0.000	0.000	0.000	0.000
209	A	599	ASN	0	0.022	-0.007	36.519	-0.134	-0.134	0.000	0.000	0.000	0.000
210	A	600	ASP	-1	-0.819	-0.890	39.747	-8.019	-8.019	0.000	0.000	0.000	0.000
211	A	601	LYS	1	0.902	0.935	37.352	8.181	8.181	0.000	0.000	0.000	0.000
212	A	602	SER	0	0.002	0.012	34.477	-0.292	-0.292	0.000	0.000	0.000	0.000
213	A	603	SER	0	0.015	-0.010	29.979	0.078	0.078	0.000	0.000	0.000	0.000
214	A	604	ARG	1	0.791	0.876	31.413	9.106	9.106	0.000	0.000	0.000	0.000
215	A	605	SER	0	-0.036	-0.027	29.056	0.003	0.003	0.000	0.000	0.000	0.000
216	A	606	HIS	0	0.023	0.018	23.310	0.237	0.237	0.000	0.000	0.000	0.000
217	A	607	SER	0	-0.023	-0.017	25.104	0.447	0.447	0.000	0.000	0.000	0.000
218	A	608	VAL	0	0.004	0.005	19.502	-0.430	-0.430	0.000	0.000	0.000	0.000
219	A	609	PHE	0	0.023	0.011	21.841	0.606	0.606	0.000	0.000	0.000	0.000
220	A	610	THR	0	-0.021	-0.027	17.558	-0.491	-0.491	0.000	0.000	0.000	0.000
221	A	611	LEU	0	0.016	0.015	19.452	0.779	0.779	0.000	0.000	0.000	0.000
222	A	612	VAL	0	-0.030	-0.030	18.341	-1.360	-1.360	0.000	0.000	0.000	0.000
223	A	613	MET	0	0.018	0.018	17.441	0.718	0.718	0.000	0.000	0.000	0.000
224	A	614	THR	0	-0.020	-0.017	17.796	-1.173	-1.173	0.000	0.000	0.000	0.000
225	A	615	GLN	0	0.032	0.010	16.177	1.342	1.342	0.000	0.000	0.000	0.000
226	A	616	THR	0	-0.049	-0.030	19.297	-0.550	-0.550	0.000	0.000	0.000	0.000
227	A	617	LYS	1	0.908	0.958	19.605	14.121	14.121	0.000	0.000	0.000	0.000
228	A	618	THR	0	0.004	0.016	22.304	-0.111	-0.111	0.000	0.000	0.000	0.000
229	A	619	GLU	-1	-0.886	-0.948	20.491	-14.553	-14.553	0.000	0.000	0.000	0.000
230	A	620	VAL	0	0.038	0.017	24.429	0.255	0.255	0.000	0.000	0.000	0.000
231	A	621	VAL	0	-0.030	-0.008	24.482	-0.255	-0.255	0.000	0.000	0.000	0.000
232	A	622	GLU	-1	-0.973	-0.985	27.097	-9.484	-9.484	0.000	0.000	0.000	0.000
233	A	623	GLY	0	0.007	-0.002	30.457	0.350	0.350	0.000	0.000	0.000	0.000
234	A	624	GLU	-1	-0.977	-0.981	30.701	-9.717	-9.717	0.000	0.000	0.000	0.000
235	A	625	GLU	-1	-0.869	-0.916	27.167	-10.910	-10.910	0.000	0.000	0.000	0.000
236	A	626	HIS	1	0.810	0.881	26.270	10.671	10.671	0.000	0.000	0.000	0.000
237	A	627	ASP	-1	-0.843	-0.918	23.092	-11.992	-11.992	0.000	0.000	0.000	0.000
238	A	628	HIS	0	-0.017	0.009	16.875	-1.200	-1.200	0.000	0.000	0.000	0.000
239	A	629	ARG	1	0.818	0.890	18.388	13.120	13.120	0.000	0.000	0.000	0.000
240	A	630	ILE	0	0.041	0.030	12.915	-0.961	-0.961	0.000	0.000	0.000	0.000
241	A	631	THR	0	-0.065	-0.023	14.176	1.092	1.092	0.000	0.000	0.000	0.000
242	A	632	SER	0	-0.006	-0.004	13.169	-1.109	-1.109	0.000	0.000	0.000	0.000
243	A	633	ARG	1	0.865	0.922	13.288	20.024	20.024	0.000	0.000	0.000	0.000
244	A	634	ILE	0	0.039	0.029	13.689	-1.657	-1.657	0.000	0.000	0.000	0.000
245	A	635	ASN	0	-0.016	-0.007	13.853	2.269	2.269	0.000	0.000	0.000	0.000
246	A	636	LEU	0	0.011	0.007	16.873	-0.691	-0.691	0.000	0.000	0.000	0.000
247	A	637	VAL	0	-0.015	-0.013	17.531	0.636	0.636	0.000	0.000	0.000	0.000
248	A	638	ASP	-1	-0.860	-0.932	20.683	-11.970	-11.970	0.000	0.000	0.000	0.000
249	A	639	LEU	0	-0.018	-0.018	19.650	0.168	0.168	0.000	0.000	0.000	0.000
250	A	640	ALA	0	0.001	0.003	23.938	0.429	0.429	0.000	0.000	0.000	0.000
251	A	641	GLY	0	0.021	0.009	26.442	-0.334	-0.334	0.000	0.000	0.000	0.000
252	A	642	SER	0	-0.002	-0.007	27.471	0.220	0.220	0.000	0.000	0.000	0.000
253	A	643	GLU	-1	-0.776	-0.861	29.182	-8.803	-8.803	0.000	0.000	0.000	0.000
254	A	644	ARG	1	1.003	1.008	31.418	9.541	9.541	0.000	0.000	0.000	0.000
255	A	645	CYS	0	0.036	0.020	34.856	0.289	0.289	0.000	0.000	0.000	0.000
256	A	646	SER	0	0.013	0.005	37.556	0.105	0.105	0.000	0.000	0.000	0.000
257	A	647	THR	0	-0.072	-0.041	37.482	0.139	0.139	0.000	0.000	0.000	0.000
258	A	648	ALA	0	0.016	0.010	37.867	0.180	0.180	0.000	0.000	0.000	0.000
259	A	649	HIS	0	-0.008	0.001	39.759	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	650	SER	0	0.054	0.012	41.197	0.056	0.056	0.000	0.000	0.000	0.000
261	A	651	SER	0	0.015	-0.001	43.054	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	652	GLY	0	-0.003	0.002	42.324	-0.077	-0.077	0.000	0.000	0.000	0.000
263	A	653	GLN	0	0.031	-0.010	38.513	-0.156	-0.156	0.000	0.000	0.000	0.000
264	A	654	ARG	1	1.003	1.018	37.188	7.727	7.727	0.000	0.000	0.000	0.000
265	A	655	LEU	0	0.036	0.030	36.256	-0.294	-0.294	0.000	0.000	0.000	0.000
266	A	656	LYS	1	0.923	0.967	35.267	7.938	7.938	0.000	0.000	0.000	0.000
267	A	657	GLU	-1	-0.792	-0.879	32.770	-9.273	-9.273	0.000	0.000	0.000	0.000
268	A	658	GLY	0	0.083	0.044	31.395	-0.378	-0.378	0.000	0.000	0.000	0.000
269	A	659	VAL	0	-0.034	-0.016	30.910	-0.353	-0.353	0.000	0.000	0.000	0.000
270	A	660	SER	0	-0.047	-0.033	29.151	-0.377	-0.377	0.000	0.000	0.000	0.000
271	A	661	ILE	0	-0.009	0.002	27.011	-0.555	-0.555	0.000	0.000	0.000	0.000
272	A	662	ASN	0	-0.027	-0.029	26.017	-0.724	-0.724	0.000	0.000	0.000	0.000
273	A	663	LYS	1	0.940	0.978	25.783	10.313	10.313	0.000	0.000	0.000	0.000
274	A	664	SER	0	0.028	0.034	22.795	-0.759	-0.759	0.000	0.000	0.000	0.000
275	A	665	LEU	0	0.003	0.005	21.324	-0.734	-0.734	0.000	0.000	0.000	0.000
276	A	666	LEU	0	0.000	0.005	21.118	-0.612	-0.612	0.000	0.000	0.000	0.000
277	A	667	THR	0	-0.033	-0.033	18.579	-0.466	-0.466	0.000	0.000	0.000	0.000
278	A	668	LEU	0	-0.002	-0.001	15.549	-1.002	-1.002	0.000	0.000	0.000	0.000
279	A	669	GLY	0	0.036	0.025	16.214	-1.197	-1.197	0.000	0.000	0.000	0.000
280	A	670	LYS	1	0.797	0.870	16.426	14.197	14.197	0.000	0.000	0.000	0.000
281	A	671	VAL	0	-0.019	-0.009	12.173	-0.965	-0.965	0.000	0.000	0.000	0.000
282	A	672	ILE	0	0.013	0.002	11.925	-2.299	-2.299	0.000	0.000	0.000	0.000
283	A	673	SER	0	0.045	0.031	11.696	-1.335	-1.335	0.000	0.000	0.000	0.000
284	A	674	ALA	0	-0.005	-0.005	11.867	-1.055	-1.055	0.000	0.000	0.000	0.000
285	A	675	LEU	0	-0.020	-0.017	6.826	-2.289	-2.289	0.000	0.000	0.000	0.000
286	A	676	SER	0	0.014	0.019	7.236	-4.629	-4.629	0.000	0.000	0.000	0.000
287	A	677	GLU	-1	-0.933	-0.971	9.277	-21.274	-21.274	0.000	0.000	0.000	0.000
288	A	678	GLN	0	-0.043	-0.028	5.247	0.093	0.093	0.000	0.000	0.000	0.000
290	A	680	ASN	0	-0.056	-0.021	5.636	1.063	1.063	0.000	0.000	0.000	0.000
291	A	681	GLY	0	0.002	0.008	6.929	2.392	2.392	0.000	0.000	0.000	0.000
292	A	682	LYS	1	0.899	0.958	8.025	21.923	21.923	0.000	0.000	0.000	0.000
293	A	683	ARG	1	0.951	0.968	8.379	27.505	27.505	0.000	0.000	0.000	0.000
294	A	684	VAL	0	-0.008	-0.003	10.257	2.407	2.407	0.000	0.000	0.000	0.000
295	A	685	PHE	0	-0.011	-0.004	11.552	-1.631	-1.631	0.000	0.000	0.000	0.000
296	A	686	ILE	0	0.048	0.019	9.540	0.493	0.493	0.000	0.000	0.000	0.000
297	A	687	PRO	0	0.018	0.021	13.023	0.426	0.426	0.000	0.000	0.000	0.000
298	A	688	TYR	0	0.030	-0.002	8.665	0.862	0.862	0.000	0.000	0.000	0.000
299	A	689	ARG	1	0.861	0.910	15.460	16.593	16.593	0.000	0.000	0.000	0.000
300	A	690	GLU	-1	-0.835	-0.885	18.938	-14.179	-14.179	0.000	0.000	0.000	0.000
301	A	691	SER	0	-0.036	-0.011	19.496	0.703	0.703	0.000	0.000	0.000	0.000
302	A	692	THR	0	-0.005	-0.045	20.033	-0.636	-0.636	0.000	0.000	0.000	0.000
303	A	693	LEU	0	-0.013	0.000	18.787	-0.411	-0.411	0.000	0.000	0.000	0.000
304	A	694	THR	0	-0.002	-0.010	15.727	-0.520	-0.520	0.000	0.000	0.000	0.000
305	A	695	TRP	0	-0.079	-0.030	15.233	-1.674	-1.674	0.000	0.000	0.000	0.000
306	A	696	LEU	0	0.004	-0.009	16.359	-0.700	-0.700	0.000	0.000	0.000	0.000
307	A	697	LEU	0	0.022	0.014	14.135	-0.536	-0.536	0.000	0.000	0.000	0.000
308	A	698	LYS	1	0.870	0.944	11.827	20.667	20.667	0.000	0.000	0.000	0.000
309	A	699	GLU	-1	-0.759	-0.896	9.744	-26.644	-26.644	0.000	0.000	0.000	0.000
310	A	700	SER	0	-0.032	-0.001	9.092	-2.117	-2.117	0.000	0.000	0.000	0.000
311	A	701	LEU	0	-0.016	0.015	9.005	-0.284	-0.284	0.000	0.000	0.000	0.000
312	A	702	GLY	0	0.000	0.008	5.807	-4.356	-4.356	0.000	0.000	0.000	0.000
317	A	707	THR	0	0.000	-0.011	8.440	4.076	4.076	0.000	0.000	0.000	0.000
318	A	708	ALA	0	0.046	0.023	11.273	-0.550	-0.550	0.000	0.000	0.000	0.000
319	A	709	MET	0	-0.061	-0.022	14.170	0.820	0.820	0.000	0.000	0.000	0.000
320	A	710	ILE	0	0.035	0.029	16.947	0.207	0.207	0.000	0.000	0.000	0.000
321	A	711	ALA	0	0.044	0.014	20.555	0.415	0.415	0.000	0.000	0.000	0.000
322	A	712	THR	0	-0.052	-0.026	22.775	0.311	0.311	0.000	0.000	0.000	0.000
323	A	713	VAL	0	-0.003	-0.007	26.415	0.229	0.229	0.000	0.000	0.000	0.000
324	A	714	SER	0	0.017	0.008	29.477	0.142	0.142	0.000	0.000	0.000	0.000
325	A	715	PRO	0	0.065	0.027	32.798	-0.156	-0.156	0.000	0.000	0.000	0.000
326	A	716	ALA	0	0.002	-0.009	34.731	0.169	0.169	0.000	0.000	0.000	0.000
327	A	717	ALA	0	0.012	-0.006	37.154	-0.146	-0.146	0.000	0.000	0.000	0.000
328	A	718	SER	0	-0.043	-0.032	39.336	0.013	0.013	0.000	0.000	0.000	0.000
329	A	719	ASN	0	0.006	0.022	35.582	0.232	0.232	0.000	0.000	0.000	0.000
330	A	720	ILE	0	0.081	0.054	34.743	-0.359	-0.359	0.000	0.000	0.000	0.000
331	A	721	GLU	-1	-0.878	-0.943	33.548	-8.818	-8.818	0.000	0.000	0.000	0.000
332	A	722	GLU	-1	-0.882	-0.952	32.058	-9.975	-9.975	0.000	0.000	0.000	0.000
333	A	723	THR	0	-0.059	-0.010	30.208	-0.476	-0.476	0.000	0.000	0.000	0.000
334	A	724	LEU	0	0.027	0.010	28.786	-0.473	-0.473	0.000	0.000	0.000	0.000
335	A	725	SER	0	-0.077	-0.039	28.055	-0.492	-0.492	0.000	0.000	0.000	0.000
336	A	726	THR	0	-0.044	-0.040	25.537	-0.471	-0.471	0.000	0.000	0.000	0.000
337	A	727	LEU	0	0.027	0.009	24.302	-0.609	-0.609	0.000	0.000	0.000	0.000
338	A	728	ARG	1	0.869	0.939	23.473	10.024	10.024	0.000	0.000	0.000	0.000
339	A	729	TYR	0	-0.038	-0.010	19.433	-0.328	-0.328	0.000	0.000	0.000	0.000
340	A	730	ALA	0	0.018	0.010	19.870	-0.751	-0.751	0.000	0.000	0.000	0.000
341	A	731	THR	0	-0.031	-0.015	18.774	-1.146	-1.146	0.000	0.000	0.000	0.000
342	A	732	GLN	0	-0.004	-0.012	14.527	-0.686	-0.686	0.000	0.000	0.000	0.000
343	A	733	ALA	0	-0.012	0.003	15.854	-0.734	-0.734	0.000	0.000	0.000	0.000
344	A	734	ARG	1	0.921	0.949	18.386	15.114	15.114	0.000	0.000	0.000	0.000
345	A	735	LEU	0	-0.029	0.019	22.213	-0.168	-0.168	0.000	0.000	0.000	0.000
346	A	736	ILE	0	0.006	0.017	24.330	0.155	0.155	0.000	0.000	0.000	0.000
347	A	737	VAL	0	-0.019	-0.017	27.647	0.104	0.104	0.000	0.000	0.000	0.000
348	A	738	ASN	0	-0.002	0.003	31.390	0.247	0.247	0.000	0.000	0.000	0.000
349	A	739	ILE	0	-0.006	-0.005	34.743	0.055	0.055	0.000	0.000	0.000	0.000
350	A	740	ALA	0	0.024	0.014	38.383	0.078	0.078	0.000	0.000	0.000	0.000
351	A	741	LYS	1	0.868	0.925	40.375	7.165	7.165	0.000	0.000	0.000	0.000
352	A	742	VAL	0	0.001	-0.004	42.606	0.158	0.158	0.000	0.000	0.000	0.000
353	A	743	ASN	0	0.034	0.024	41.290	0.124	0.124	0.000	0.000	0.000	0.000
354	A	744	GLU	-1	-0.914	-0.938	43.652	-6.374	-6.374	0.000	0.000	0.000	0.000
355	A	745	ASP	-1	-0.897	-0.950	46.026	-6.845	-6.845	0.000	0.000	0.000	0.000
356	A	746	MET	0	-0.029	-0.024	48.745	0.161	0.161	0.000	0.000	0.000	0.000
357	A	747	ASN	0	-0.017	-0.035	51.917	0.007	0.007	0.000	0.000	0.000	0.000
358	A	748	ALA	0	-0.001	0.003	50.253	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	749	LYS	1	0.934	0.981	43.023	7.246	7.246	0.000	0.000	0.000	0.000
360	A	750	LEU	0	0.118	0.071	48.725	0.003	0.003	0.000	0.000	0.000	0.000
361	A	751	ILE	0	0.003	-0.005	46.269	0.064	0.064	0.000	0.000	0.000	0.000
362	A	752	ARG	1	0.861	0.918	44.975	6.814	6.814	0.000	0.000	0.000	0.000
363	A	753	GLU	-1	-0.938	-0.973	50.380	-5.657	-5.657	0.000	0.000	0.000	0.000
364	A	754	LEU	0	-0.076	-0.036	51.525	0.070	0.070	0.000	0.000	0.000	0.000
365	A	755	LYS	0	-0.037	0.016	48.703	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:391:ASN)