FMO DATABASE

FMODB ID: J4GQ9

Calculation Name: 1TXD-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TXD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZN5

Base Structure: X-ray

Registration Date: 2025-10-03

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	360
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5564547.505171
FMO2-HF: Nuclear repulsion	5417709.163425
FMO2-HF: Total energy	-146838.341746
FMO2-MP2: Total energy	-147267.37584

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:766:PRO)

Summations of interaction energy for fragment #1(A:766:PRO)

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.
120.943	123.78	2.053	-1.466	-3.426	-0.011

Interaction energy analysis for fragmet #1(A:766:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.906 / q_NPA : 0.936

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	768	ASN	0	0.051	0.019	3.878	2.882	4.534	-0.012	-0.747	-0.893	-0.003
4	A	769	TRP	0	0.046	0.010	3.932	-6.101	-5.744	0.001	-0.080	-0.279	0.000
6	A	771	GLN	0	-0.083	-0.031	3.803	1.789	1.988	0.001	-0.043	-0.158	0.000
7	A	772	LEU	0	-0.054	-0.027	2.284	-6.446	-6.093	2.063	-0.507	-1.909	-0.008
35	A	800	ARG	1	0.860	0.936	3.771	51.363	51.639	0.000	-0.089	-0.187	0.000
5	A	770	GLN	0	0.039	0.007	5.815	0.264	0.264	0.000	0.000	0.000	0.000
8	A	773	VAL	0	0.030	0.026	5.453	2.539	2.539	0.000	0.000	0.000	0.000
9	A	774	SER	0	0.023	0.026	9.134	0.612	0.612	0.000	0.000	0.000	0.000
10	A	775	ARG	1	0.998	0.974	11.779	19.526	19.526	0.000	0.000	0.000	0.000
11	A	776	GLU	-1	-0.871	-0.945	13.892	-17.479	-17.479	0.000	0.000	0.000	0.000
12	A	777	VAL	0	-0.007	0.007	14.297	0.818	0.818	0.000	0.000	0.000	0.000
13	A	778	LEU	0	-0.038	-0.018	11.628	0.505	0.505	0.000	0.000	0.000	0.000
14	A	779	LEU	0	-0.008	-0.011	14.864	0.581	0.581	0.000	0.000	0.000	0.000
15	A	780	GLY	0	0.001	0.017	18.118	0.810	0.810	0.000	0.000	0.000	0.000
16	A	781	LEU	0	-0.057	-0.019	14.120	0.313	0.313	0.000	0.000	0.000	0.000
17	A	782	LYS	1	0.913	0.933	18.276	12.243	12.243	0.000	0.000	0.000	0.000
18	A	783	PRO	0	0.059	0.004	18.925	-0.639	-0.639	0.000	0.000	0.000	0.000
19	A	784	CYS	0	-0.138	-0.073	19.016	-0.528	-0.528	0.000	0.000	0.000	0.000
20	A	785	GLU	-1	-0.680	-0.804	16.221	-17.775	-17.775	0.000	0.000	0.000	0.000
21	A	786	ILE	0	0.035	0.020	13.689	-1.050	-1.050	0.000	0.000	0.000	0.000
22	A	787	LYS	1	0.935	0.974	13.834	13.896	13.896	0.000	0.000	0.000	0.000
23	A	788	ARG	1	0.750	0.831	15.286	16.497	16.497	0.000	0.000	0.000	0.000
24	A	789	GLN	0	-0.023	-0.014	10.989	-2.601	-2.601	0.000	0.000	0.000	0.000
25	A	790	GLU	-1	-0.919	-0.951	10.584	-23.110	-23.110	0.000	0.000	0.000	0.000
26	A	791	VAL	0	-0.024	-0.018	11.301	-1.378	-1.378	0.000	0.000	0.000	0.000
27	A	792	ILE	0	0.025	0.019	11.179	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	793	ASN	0	-0.010	-0.013	6.732	-6.507	-6.507	0.000	0.000	0.000	0.000
29	A	794	GLU	-1	-0.860	-0.930	8.975	-26.900	-26.900	0.000	0.000	0.000	0.000
30	A	795	LEU	0	-0.018	0.019	11.270	-0.243	-0.243	0.000	0.000	0.000	0.000
31	A	796	PHE	0	0.076	0.000	8.606	-0.486	-0.486	0.000	0.000	0.000	0.000
32	A	797	TYR	0	-0.073	-0.021	5.856	-5.412	-5.412	0.000	0.000	0.000	0.000
33	A	798	THR	0	0.007	-0.022	8.488	0.899	0.899	0.000	0.000	0.000	0.000
34	A	799	GLU	-1	-0.698	-0.804	11.513	-18.321	-18.321	0.000	0.000	0.000	0.000
36	A	801	ALA	0	-0.035	-0.021	9.671	0.213	0.213	0.000	0.000	0.000	0.000
37	A	802	HIS	0	0.052	0.044	11.631	1.645	1.645	0.000	0.000	0.000	0.000
38	A	803	VAL	0	0.047	0.016	12.238	0.930	0.930	0.000	0.000	0.000	0.000
39	A	804	ARG	1	0.906	0.953	6.924	33.233	33.233	0.000	0.000	0.000	0.000
40	A	805	THR	0	0.014	-0.003	13.426	0.994	0.994	0.000	0.000	0.000	0.000
41	A	806	LEU	0	-0.012	0.001	16.655	0.941	0.941	0.000	0.000	0.000	0.000
42	A	807	LYS	1	0.962	0.977	13.228	21.967	21.967	0.000	0.000	0.000	0.000
43	A	808	VAL	0	-0.006	0.013	16.929	0.425	0.425	0.000	0.000	0.000	0.000
44	A	809	LEU	0	0.010	0.006	19.335	0.692	0.692	0.000	0.000	0.000	0.000
45	A	810	ASP	-1	-0.803	-0.894	20.660	-13.379	-13.379	0.000	0.000	0.000	0.000
46	A	811	GLN	0	-0.051	-0.041	19.153	0.715	0.715	0.000	0.000	0.000	0.000
47	A	812	VAL	0	-0.075	-0.025	20.744	0.331	0.331	0.000	0.000	0.000	0.000
48	A	813	PHE	0	0.034	0.004	23.502	0.522	0.522	0.000	0.000	0.000	0.000
49	A	814	TYR	0	0.003	0.013	25.732	0.533	0.533	0.000	0.000	0.000	0.000
50	A	815	GLN	0	-0.024	-0.044	23.843	0.787	0.787	0.000	0.000	0.000	0.000
51	A	816	ARG	1	0.887	0.960	24.660	12.011	12.011	0.000	0.000	0.000	0.000
52	A	817	VAL	0	0.047	0.021	28.488	0.378	0.378	0.000	0.000	0.000	0.000
53	A	818	SER	0	-0.047	-0.016	30.376	0.489	0.489	0.000	0.000	0.000	0.000
54	A	819	ARG	1	0.950	0.973	25.805	11.604	11.604	0.000	0.000	0.000	0.000
55	A	820	GLU	-1	-0.938	-0.966	31.396	-9.624	-9.624	0.000	0.000	0.000	0.000
56	A	821	GLY	0	-0.007	0.003	34.532	0.286	0.286	0.000	0.000	0.000	0.000
57	A	822	ILE	0	-0.076	-0.034	34.973	0.269	0.269	0.000	0.000	0.000	0.000
58	A	823	LEU	0	-0.027	-0.002	33.705	0.153	0.153	0.000	0.000	0.000	0.000
59	A	824	SER	0	0.018	-0.014	37.481	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	825	PRO	0	0.059	0.002	37.092	-0.192	-0.192	0.000	0.000	0.000	0.000
61	A	826	SER	0	-0.011	-0.011	37.199	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	827	GLU	-1	-0.783	-0.860	37.473	-8.007	-8.007	0.000	0.000	0.000	0.000
63	A	828	LEU	0	0.029	0.018	32.244	-0.241	-0.241	0.000	0.000	0.000	0.000
64	A	829	ARG	1	0.951	0.980	32.843	8.018	8.018	0.000	0.000	0.000	0.000
65	A	830	LYS	1	0.836	0.904	34.069	7.895	7.895	0.000	0.000	0.000	0.000
66	A	831	ILE	0	-0.025	0.011	30.793	-0.077	-0.077	0.000	0.000	0.000	0.000
67	A	832	PHE	0	0.029	0.001	27.484	-0.292	-0.292	0.000	0.000	0.000	0.000
68	A	833	SER	0	-0.043	-0.017	28.760	-0.401	-0.401	0.000	0.000	0.000	0.000
69	A	834	ASN	0	-0.003	-0.008	27.972	0.089	0.089	0.000	0.000	0.000	0.000
70	A	835	LEU	0	-0.006	-0.009	22.744	-0.426	-0.426	0.000	0.000	0.000	0.000
71	A	836	GLU	-1	-0.916	-0.959	23.432	-12.209	-12.209	0.000	0.000	0.000	0.000
72	A	837	ASP	-1	-0.842	-0.925	23.309	-11.906	-11.906	0.000	0.000	0.000	0.000
73	A	838	ILE	0	-0.059	-0.029	22.115	-0.639	-0.639	0.000	0.000	0.000	0.000
74	A	839	LEU	0	-0.023	-0.003	17.819	-1.071	-1.071	0.000	0.000	0.000	0.000
75	A	840	GLN	0	0.058	0.015	18.372	-1.582	-1.582	0.000	0.000	0.000	0.000
76	A	841	LEU	0	-0.046	0.005	19.163	-0.572	-0.572	0.000	0.000	0.000	0.000
77	A	842	HIS	1	0.818	0.875	16.260	15.858	15.858	0.000	0.000	0.000	0.000
78	A	843	ILE	0	-0.019	-0.011	14.405	-1.739	-1.739	0.000	0.000	0.000	0.000
79	A	844	GLY	0	0.036	0.018	14.436	-1.243	-1.243	0.000	0.000	0.000	0.000
80	A	845	LEU	0	0.026	0.023	15.310	-0.624	-0.624	0.000	0.000	0.000	0.000
81	A	846	ASN	0	0.003	-0.010	9.071	-2.894	-2.894	0.000	0.000	0.000	0.000
82	A	847	GLU	-1	-0.837	-0.920	10.829	-29.654	-29.654	0.000	0.000	0.000	0.000
83	A	848	GLN	0	0.006	0.007	12.708	-0.565	-0.565	0.000	0.000	0.000	0.000
84	A	849	MET	0	-0.021	0.008	10.710	-0.985	-0.985	0.000	0.000	0.000	0.000
85	A	850	LYS	1	0.789	0.880	7.201	30.209	30.209	0.000	0.000	0.000	0.000
86	A	851	ALA	0	-0.058	-0.019	9.484	-0.744	-0.744	0.000	0.000	0.000	0.000
87	A	852	VAL	0	0.019	0.015	12.432	0.283	0.283	0.000	0.000	0.000	0.000
88	A	853	ARG	1	0.839	0.895	5.627	40.949	40.949	0.000	0.000	0.000	0.000
89	A	854	LYS	1	0.891	0.949	9.452	26.477	26.477	0.000	0.000	0.000	0.000
90	A	855	ARG	1	0.810	0.877	10.646	19.077	19.077	0.000	0.000	0.000	0.000
91	A	856	ASN	0	-0.016	-0.010	12.055	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	857	GLU	-1	-0.882	-0.934	10.507	-23.545	-23.545	0.000	0.000	0.000	0.000
93	A	858	THR	0	0.001	-0.009	9.799	-1.630	-1.630	0.000	0.000	0.000	0.000
94	A	859	SER	0	-0.046	-0.018	6.871	-2.791	-2.791	0.000	0.000	0.000	0.000
95	A	860	VAL	0	-0.007	0.015	8.799	-1.709	-1.709	0.000	0.000	0.000	0.000
96	A	861	ILE	0	-0.045	-0.016	9.336	0.394	0.394	0.000	0.000	0.000	0.000
97	A	862	ASP	-1	-0.809	-0.895	12.971	-16.556	-16.556	0.000	0.000	0.000	0.000
98	A	863	GLN	0	-0.004	0.007	16.719	0.489	0.489	0.000	0.000	0.000	0.000
99	A	864	ILE	0	-0.031	-0.027	14.472	-0.929	-0.929	0.000	0.000	0.000	0.000
100	A	865	GLY	0	0.008	-0.006	18.118	0.052	0.052	0.000	0.000	0.000	0.000
101	A	866	GLU	-1	-0.817	-0.902	21.645	-11.670	-11.670	0.000	0.000	0.000	0.000
102	A	867	ASP	-1	-0.793	-0.843	17.804	-16.609	-16.609	0.000	0.000	0.000	0.000
103	A	868	LEU	0	-0.001	-0.009	17.492	0.045	0.045	0.000	0.000	0.000	0.000
104	A	869	LEU	0	0.019	0.007	20.614	0.383	0.383	0.000	0.000	0.000	0.000
105	A	870	THR	0	-0.047	-0.014	21.498	0.498	0.498	0.000	0.000	0.000	0.000
106	A	871	TRP	0	-0.066	-0.039	14.340	-0.469	-0.469	0.000	0.000	0.000	0.000
107	A	872	PHE	0	-0.003	-0.014	17.877	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	873	SER	0	-0.010	-0.017	23.481	0.616	0.616	0.000	0.000	0.000	0.000
109	A	874	GLY	0	0.067	0.033	26.778	-0.173	-0.173	0.000	0.000	0.000	0.000
110	A	875	PRO	0	0.032	-0.005	27.414	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	876	GLY	0	0.020	0.031	24.365	-0.116	-0.116	0.000	0.000	0.000	0.000
112	A	877	GLU	-1	-0.811	-0.893	25.025	-10.624	-10.624	0.000	0.000	0.000	0.000
113	A	878	GLU	-1	-0.824	-0.915	27.065	-9.753	-9.753	0.000	0.000	0.000	0.000
114	A	879	LYS	1	0.963	0.989	23.901	12.444	12.444	0.000	0.000	0.000	0.000
115	A	880	LEU	0	-0.005	-0.009	21.678	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	881	LYS	1	0.815	0.913	25.208	9.873	9.873	0.000	0.000	0.000	0.000
117	A	882	HIS	0	0.017	0.002	28.378	0.430	0.430	0.000	0.000	0.000	0.000
118	A	883	ALA	0	-0.016	0.010	25.640	0.158	0.158	0.000	0.000	0.000	0.000
119	A	884	ALA	0	0.036	0.006	24.819	0.009	0.009	0.000	0.000	0.000	0.000
120	A	885	ALA	0	0.042	0.031	26.666	0.132	0.132	0.000	0.000	0.000	0.000
121	A	886	THR	0	-0.033	-0.003	30.092	0.370	0.370	0.000	0.000	0.000	0.000
122	A	887	PHE	0	0.000	0.002	25.580	0.077	0.077	0.000	0.000	0.000	0.000
123	A	888	CYS	0	-0.066	-0.042	27.091	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	889	SER	0	-0.037	-0.035	29.516	0.307	0.307	0.000	0.000	0.000	0.000
125	A	890	ASN	0	0.018	-0.012	31.912	0.580	0.580	0.000	0.000	0.000	0.000
126	A	891	GLN	0	0.037	0.028	28.464	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	892	PRO	0	-0.005	-0.012	31.893	0.070	0.070	0.000	0.000	0.000	0.000
128	A	893	PHE	0	0.016	0.002	35.375	0.179	0.179	0.000	0.000	0.000	0.000
129	A	894	ALA	0	-0.006	0.016	31.891	0.126	0.126	0.000	0.000	0.000	0.000
130	A	895	LEU	0	-0.033	-0.019	30.444	0.013	0.013	0.000	0.000	0.000	0.000
131	A	896	GLU	-1	-0.858	-0.907	34.265	-7.768	-7.768	0.000	0.000	0.000	0.000
132	A	897	MET	0	0.002	0.008	36.323	0.207	0.207	0.000	0.000	0.000	0.000
133	A	898	ILE	0	0.005	0.000	31.037	0.099	0.099	0.000	0.000	0.000	0.000
134	A	899	LYS	1	0.919	0.959	35.410	8.216	8.216	0.000	0.000	0.000	0.000
135	A	900	SER	0	-0.036	-0.023	38.141	0.280	0.280	0.000	0.000	0.000	0.000
136	A	901	ARG	1	0.886	0.930	37.412	7.994	7.994	0.000	0.000	0.000	0.000
137	A	902	GLN	0	0.020	0.000	33.902	0.233	0.233	0.000	0.000	0.000	0.000
138	A	903	LYS	1	0.935	0.974	38.765	7.054	7.054	0.000	0.000	0.000	0.000
139	A	904	LYS	1	0.869	0.936	42.025	7.486	7.486	0.000	0.000	0.000	0.000
140	A	905	ASP	-1	-0.822	-0.912	39.860	-7.771	-7.771	0.000	0.000	0.000	0.000
141	A	906	SER	0	0.064	0.027	39.855	-0.205	-0.205	0.000	0.000	0.000	0.000
142	A	907	ARG	1	0.911	0.985	38.540	7.892	7.892	0.000	0.000	0.000	0.000
143	A	908	PHE	0	0.039	0.007	33.027	-0.300	-0.300	0.000	0.000	0.000	0.000
144	A	909	GLN	0	-0.037	-0.024	34.909	-0.211	-0.211	0.000	0.000	0.000	0.000
145	A	910	THR	0	0.010	-0.004	35.043	-0.196	-0.196	0.000	0.000	0.000	0.000
146	A	911	PHE	0	-0.011	0.001	28.382	-0.313	-0.313	0.000	0.000	0.000	0.000
147	A	912	VAL	0	-0.028	-0.015	30.518	-0.400	-0.400	0.000	0.000	0.000	0.000
148	A	913	GLN	0	0.004	0.012	30.112	-0.215	-0.215	0.000	0.000	0.000	0.000
149	A	914	ASP	-1	-0.927	-0.951	29.283	-10.825	-10.825	0.000	0.000	0.000	0.000
150	A	915	ALA	0	0.029	0.022	26.709	-0.477	-0.477	0.000	0.000	0.000	0.000
151	A	916	GLU	-1	-0.812	-0.920	25.508	-11.187	-11.187	0.000	0.000	0.000	0.000
152	A	917	SER	0	-0.077	-0.031	26.243	-0.258	-0.258	0.000	0.000	0.000	0.000
153	A	918	ASN	0	0.058	0.036	21.464	-0.927	-0.927	0.000	0.000	0.000	0.000
154	A	919	PRO	0	0.065	0.017	19.932	-0.440	-0.440	0.000	0.000	0.000	0.000
155	A	920	LEU	0	-0.079	-0.035	16.187	-1.008	-1.008	0.000	0.000	0.000	0.000
156	A	921	CYS	0	-0.020	-0.011	18.647	-0.794	-0.794	0.000	0.000	0.000	0.000
157	A	922	ARG	1	0.804	0.895	14.396	18.434	18.434	0.000	0.000	0.000	0.000
158	A	923	ARG	1	0.967	0.983	20.716	13.936	13.936	0.000	0.000	0.000	0.000
159	A	924	LEU	0	-0.018	0.010	21.511	0.332	0.332	0.000	0.000	0.000	0.000
160	A	925	GLN	0	-0.005	-0.010	25.036	0.027	0.027	0.000	0.000	0.000	0.000
161	A	926	LEU	0	0.000	-0.005	26.463	-0.361	-0.361	0.000	0.000	0.000	0.000
162	A	927	LYS	1	0.843	0.894	27.262	10.099	10.099	0.000	0.000	0.000	0.000
163	A	928	ASP	-1	-0.813	-0.904	26.198	-10.910	-10.910	0.000	0.000	0.000	0.000
164	A	929	ILE	0	-0.013	-0.005	21.167	-0.526	-0.526	0.000	0.000	0.000	0.000
165	A	930	ILE	0	0.015	0.021	23.110	-0.547	-0.547	0.000	0.000	0.000	0.000
166	A	931	PRO	0	0.028	0.013	24.928	-0.267	-0.267	0.000	0.000	0.000	0.000
167	A	932	THR	0	-0.073	-0.047	19.958	-0.367	-0.367	0.000	0.000	0.000	0.000
168	A	933	GLN	0	-0.026	0.009	20.370	-0.616	-0.616	0.000	0.000	0.000	0.000
169	A	934	MET	0	0.084	0.040	22.754	-0.129	-0.129	0.000	0.000	0.000	0.000
170	A	935	GLN	0	0.033	0.011	21.769	0.112	0.112	0.000	0.000	0.000	0.000
171	A	936	ARG	1	0.767	0.893	14.296	19.343	19.343	0.000	0.000	0.000	0.000
172	A	937	LEU	0	0.036	0.007	20.319	-0.370	-0.370	0.000	0.000	0.000	0.000
173	A	938	THR	0	-0.035	-0.019	22.940	0.072	0.072	0.000	0.000	0.000	0.000
174	A	939	LYS	1	0.900	0.949	18.950	15.420	15.420	0.000	0.000	0.000	0.000
175	A	940	TYR	0	-0.014	-0.031	16.840	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	941	PRO	0	0.051	0.023	20.576	-0.242	-0.242	0.000	0.000	0.000	0.000
177	A	942	LEU	0	0.051	0.033	21.572	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	943	LEU	0	-0.046	-0.020	15.405	-0.405	-0.405	0.000	0.000	0.000	0.000
179	A	944	LEU	0	0.016	0.002	18.590	-0.468	-0.468	0.000	0.000	0.000	0.000
180	A	945	ASP	-1	-0.817	-0.891	20.526	-12.159	-12.159	0.000	0.000	0.000	0.000
181	A	946	ASN	0	-0.061	-0.042	18.629	0.570	0.570	0.000	0.000	0.000	0.000
182	A	947	ILE	0	0.018	0.013	15.848	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	948	ALA	0	0.001	0.015	18.867	0.255	0.255	0.000	0.000	0.000	0.000
184	A	949	LYS	1	0.894	0.954	21.949	13.410	13.410	0.000	0.000	0.000	0.000
185	A	950	TYR	0	0.005	-0.004	18.151	0.743	0.743	0.000	0.000	0.000	0.000
186	A	951	THR	0	0.000	-0.001	20.456	-0.488	-0.488	0.000	0.000	0.000	0.000
187	A	952	GLU	-1	-0.805	-0.867	22.060	-11.589	-11.589	0.000	0.000	0.000	0.000
188	A	953	TRP	0	0.016	-0.005	19.817	0.735	0.735	0.000	0.000	0.000	0.000
189	A	954	PRO	0	0.039	-0.002	26.242	-0.307	-0.307	0.000	0.000	0.000	0.000
190	A	955	THR	0	0.018	-0.004	28.152	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	956	GLU	-1	-0.718	-0.836	20.538	-14.574	-14.574	0.000	0.000	0.000	0.000
192	A	957	ARG	1	0.891	0.946	24.252	11.219	11.219	0.000	0.000	0.000	0.000
193	A	958	GLU	-1	-0.826	-0.906	25.242	-10.499	-10.499	0.000	0.000	0.000	0.000
194	A	959	LYS	1	0.833	0.918	24.742	12.025	12.025	0.000	0.000	0.000	0.000
195	A	960	VAL	0	0.002	-0.001	21.007	-0.119	-0.119	0.000	0.000	0.000	0.000
196	A	961	LYS	1	0.861	0.911	23.474	10.410	10.410	0.000	0.000	0.000	0.000
197	A	962	LYS	1	0.953	0.982	26.442	10.486	10.486	0.000	0.000	0.000	0.000
198	A	963	ALA	0	0.024	0.012	23.293	0.146	0.146	0.000	0.000	0.000	0.000
199	A	964	ALA	0	0.003	0.006	24.187	-0.184	-0.184	0.000	0.000	0.000	0.000
200	A	965	ASP	-1	-0.847	-0.914	25.204	-10.516	-10.516	0.000	0.000	0.000	0.000
201	A	966	HIS	0	-0.018	-0.011	26.839	0.326	0.326	0.000	0.000	0.000	0.000
202	A	967	CYS	0	-0.061	-0.031	23.077	-0.170	-0.170	0.000	0.000	0.000	0.000
203	A	968	ARG	1	0.822	0.880	25.612	11.455	11.455	0.000	0.000	0.000	0.000
204	A	969	GLN	0	-0.060	-0.025	28.773	0.427	0.427	0.000	0.000	0.000	0.000
205	A	970	ILE	0	-0.013	-0.007	24.896	0.195	0.195	0.000	0.000	0.000	0.000
206	A	971	LEU	0	-0.023	-0.007	26.289	0.139	0.139	0.000	0.000	0.000	0.000
207	A	972	ASN	0	0.003	-0.010	28.247	0.186	0.186	0.000	0.000	0.000	0.000
208	A	973	PHE	0	-0.008	0.005	31.142	0.262	0.262	0.000	0.000	0.000	0.000
209	A	974	VAL	0	-0.003	-0.010	27.647	0.193	0.193	0.000	0.000	0.000	0.000
210	A	975	ASN	0	0.012	-0.005	30.115	0.022	0.022	0.000	0.000	0.000	0.000
211	A	976	GLN	0	-0.023	-0.017	32.481	0.176	0.176	0.000	0.000	0.000	0.000
212	A	977	ALA	0	0.011	0.005	33.232	0.238	0.238	0.000	0.000	0.000	0.000
213	A	978	VAL	0	-0.017	-0.017	31.118	0.142	0.142	0.000	0.000	0.000	0.000
214	A	979	LYS	1	0.982	1.003	34.401	8.167	8.167	0.000	0.000	0.000	0.000
215	A	980	GLU	-1	-0.866	-0.926	37.602	-7.568	-7.568	0.000	0.000	0.000	0.000
216	A	981	ALA	0	-0.023	-0.001	36.279	0.227	0.227	0.000	0.000	0.000	0.000
217	A	982	GLU	-1	-0.934	-0.979	35.723	-8.662	-8.662	0.000	0.000	0.000	0.000
218	A	983	ASN	0	-0.097	-0.045	39.001	0.212	0.212	0.000	0.000	0.000	0.000
219	A	984	LYS	1	1.011	0.997	41.009	7.792	7.792	0.000	0.000	0.000	0.000
220	A	985	GLN	0	-0.012	0.000	38.615	0.219	0.219	0.000	0.000	0.000	0.000
221	A	986	ARG	1	0.903	0.957	41.253	7.545	7.545	0.000	0.000	0.000	0.000
222	A	987	LEU	0	0.030	0.021	44.075	0.136	0.136	0.000	0.000	0.000	0.000
223	A	988	GLU	-1	-0.841	-0.919	41.920	-7.565	-7.565	0.000	0.000	0.000	0.000
224	A	989	ASP	-1	-0.826	-0.901	43.967	-6.929	-6.929	0.000	0.000	0.000	0.000
225	A	990	TYR	0	-0.069	-0.079	45.829	0.109	0.109	0.000	0.000	0.000	0.000
226	A	991	GLN	0	0.027	0.011	48.899	0.144	0.144	0.000	0.000	0.000	0.000
227	A	992	ARG	1	0.831	0.909	45.592	7.042	7.042	0.000	0.000	0.000	0.000
228	A	993	ARG	1	0.768	0.865	47.629	6.694	6.694	0.000	0.000	0.000	0.000
229	A	994	LEU	0	0.003	0.025	51.422	0.107	0.107	0.000	0.000	0.000	0.000
230	A	995	ASP	-1	-0.832	-0.910	54.446	-5.464	-5.464	0.000	0.000	0.000	0.000
231	A	996	THR	0	0.027	0.010	57.639	0.090	0.090	0.000	0.000	0.000	0.000
232	A	997	SER	0	-0.022	-0.012	59.490	0.099	0.099	0.000	0.000	0.000	0.000
233	A	998	SER	0	-0.054	-0.046	62.056	0.070	0.070	0.000	0.000	0.000	0.000
234	A	999	LEU	0	-0.016	-0.010	65.542	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	1000	LYS	1	0.905	0.963	63.728	5.026	5.026	0.000	0.000	0.000	0.000
236	A	1001	LEU	0	-0.003	0.007	69.952	0.004	0.004	0.000	0.000	0.000	0.000
237	A	1002	SER	0	0.014	0.000	72.783	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	1003	GLU	-1	-0.813	-0.889	68.474	-4.793	-4.793	0.000	0.000	0.000	0.000
239	A	1004	TYR	0	0.023	0.014	69.961	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	1005	PRO	0	0.060	0.012	67.510	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	1006	ASN	0	-0.025	-0.014	66.261	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	1007	VAL	0	-0.001	-0.003	66.392	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	1008	GLU	-1	-0.802	-0.872	64.267	-5.090	-5.090	0.000	0.000	0.000	0.000
244	A	1009	GLU	-1	-0.848	-0.896	62.224	-5.137	-5.137	0.000	0.000	0.000	0.000
245	A	1010	LEU	0	-0.030	-0.017	61.337	-0.096	-0.096	0.000	0.000	0.000	0.000
246	A	1011	ARG	1	0.682	0.802	61.313	4.859	4.859	0.000	0.000	0.000	0.000
247	A	1012	ASN	0	-0.027	-0.015	58.971	-0.154	-0.154	0.000	0.000	0.000	0.000
248	A	1013	LEU	0	0.003	0.019	56.161	-0.068	-0.068	0.000	0.000	0.000	0.000
249	A	1014	ASP	-1	-0.744	-0.834	51.419	-6.426	-6.426	0.000	0.000	0.000	0.000
250	A	1015	LEU	0	0.005	-0.014	51.184	0.020	0.020	0.000	0.000	0.000	0.000
251	A	1016	THR	0	-0.058	-0.069	47.465	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	1017	LYS	1	0.766	0.880	48.670	6.352	6.352	0.000	0.000	0.000	0.000
253	A	1018	ARG	1	0.838	0.897	50.545	5.906	5.906	0.000	0.000	0.000	0.000
254	A	1019	LYS	1	0.846	0.920	42.965	7.166	7.166	0.000	0.000	0.000	0.000
255	A	1020	MET	0	-0.007	0.006	47.458	0.119	0.119	0.000	0.000	0.000	0.000
256	A	1021	ILE	0	-0.044	-0.022	47.798	-0.159	-0.159	0.000	0.000	0.000	0.000
257	A	1022	HIS	0	-0.047	-0.032	49.586	-0.136	-0.136	0.000	0.000	0.000	0.000
258	A	1023	GLU	-1	-0.748	-0.831	46.576	-6.852	-6.852	0.000	0.000	0.000	0.000
259	A	1024	GLY	0	0.010	0.012	51.117	-0.065	-0.065	0.000	0.000	0.000	0.000
260	A	1025	PRO	0	-0.019	-0.005	52.547	0.072	0.072	0.000	0.000	0.000	0.000
261	A	1026	LEU	0	-0.039	-0.010	55.520	0.041	0.041	0.000	0.000	0.000	0.000
262	A	1027	VAL	0	0.018	0.019	59.113	0.013	0.013	0.000	0.000	0.000	0.000
263	A	1028	TRP	0	-0.001	-0.002	62.537	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1029	LYS	1	0.792	0.886	65.255	4.554	4.554	0.000	0.000	0.000	0.000
265	A	1030	VAL	0	0.038	0.029	68.802	0.025	0.025	0.000	0.000	0.000	0.000
266	A	1031	ASN	0	-0.039	-0.027	71.077	0.105	0.105	0.000	0.000	0.000	0.000
267	A	1032	ARG	1	0.926	0.950	72.793	4.106	4.106	0.000	0.000	0.000	0.000
268	A	1033	ASP	-1	-0.876	-0.939	73.788	-4.234	-4.234	0.000	0.000	0.000	0.000
269	A	1034	LYS	1	0.896	0.945	71.388	4.300	4.300	0.000	0.000	0.000	0.000
270	A	1035	THR	0	0.028	0.014	66.404	0.031	0.031	0.000	0.000	0.000	0.000
271	A	1036	ILE	0	-0.018	-0.002	63.347	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	1037	ASP	-1	-0.876	-0.934	60.267	-5.237	-5.237	0.000	0.000	0.000	0.000
273	A	1038	LEU	0	-0.040	-0.033	59.084	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	1039	TYR	0	-0.096	-0.079	48.885	-0.058	-0.058	0.000	0.000	0.000	0.000
275	A	1040	THR	0	0.013	0.003	55.398	0.044	0.044	0.000	0.000	0.000	0.000
276	A	1041	LEU	0	0.007	-0.003	51.057	-0.149	-0.149	0.000	0.000	0.000	0.000
277	A	1042	LEU	0	-0.018	0.002	53.119	0.138	0.138	0.000	0.000	0.000	0.000
278	A	1043	LEU	0	-0.018	-0.012	51.000	-0.177	-0.177	0.000	0.000	0.000	0.000
279	A	1044	GLU	-1	-0.821	-0.931	50.070	-6.328	-6.328	0.000	0.000	0.000	0.000
280	A	1045	ASP	-1	-0.737	-0.836	53.932	-5.628	-5.628	0.000	0.000	0.000	0.000
281	A	1046	ILE	0	-0.047	-0.020	56.141	0.141	0.141	0.000	0.000	0.000	0.000
282	A	1047	LEU	0	-0.007	0.005	56.636	-0.125	-0.125	0.000	0.000	0.000	0.000
283	A	1048	VAL	0	-0.017	-0.015	56.204	0.098	0.098	0.000	0.000	0.000	0.000
284	A	1049	LEU	0	0.007	0.009	57.376	-0.087	-0.087	0.000	0.000	0.000	0.000
285	A	1050	LEU	0	0.021	0.008	54.570	0.030	0.030	0.000	0.000	0.000	0.000
286	A	1051	GLN	0	0.021	0.009	58.179	0.028	0.028	0.000	0.000	0.000	0.000
287	A	1052	LYS	1	0.925	0.969	50.426	6.249	6.249	0.000	0.000	0.000	0.000
288	A	1053	GLN	0	-0.023	-0.002	56.239	0.065	0.065	0.000	0.000	0.000	0.000
289	A	1054	ASP	-1	-0.885	-0.942	54.452	-5.760	-5.760	0.000	0.000	0.000	0.000
290	A	1055	ASP	-1	-0.963	-0.977	50.201	-6.500	-6.500	0.000	0.000	0.000	0.000
291	A	1056	ARG	1	0.859	0.940	51.790	5.491	5.491	0.000	0.000	0.000	0.000
292	A	1057	LEU	0	-0.011	-0.007	50.797	0.005	0.005	0.000	0.000	0.000	0.000
293	A	1058	VAL	0	0.006	0.000	55.198	0.016	0.016	0.000	0.000	0.000	0.000
294	A	1059	LEU	0	0.008	0.006	58.804	0.019	0.019	0.000	0.000	0.000	0.000
295	A	1060	ARG	1	0.806	0.883	60.561	4.968	4.968	0.000	0.000	0.000	0.000
296	A	1061	CYS	-1	-0.848	-0.897	64.307	-4.823	-4.823	0.000	0.000	0.000	0.000
297	A	1075	THR	0	-0.002	-0.020	72.043	0.021	0.021	0.000	0.000	0.000	0.000
298	A	1076	PHE	0	0.015	0.031	69.158	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	1077	SER	0	0.028	0.012	65.100	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	1078	PRO	0	0.037	0.034	61.917	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	1079	VAL	0	-0.005	0.004	59.921	-0.110	-0.110	0.000	0.000	0.000	0.000
302	A	1080	ILE	0	0.020	0.016	61.573	0.099	0.099	0.000	0.000	0.000	0.000
303	A	1081	LYS	1	0.928	0.930	61.523	4.944	4.944	0.000	0.000	0.000	0.000
304	A	1082	LEU	0	0.027	0.016	57.401	0.109	0.109	0.000	0.000	0.000	0.000
305	A	1083	SER	0	0.053	0.023	61.878	0.035	0.035	0.000	0.000	0.000	0.000
306	A	1084	THR	0	-0.056	-0.020	64.130	0.076	0.076	0.000	0.000	0.000	0.000
307	A	1085	VAL	0	-0.025	0.000	63.166	0.069	0.069	0.000	0.000	0.000	0.000
308	A	1086	LEU	0	-0.027	-0.001	65.818	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	1087	VAL	0	0.053	0.021	62.604	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	1088	ARG	1	0.884	0.937	66.014	4.716	4.716	0.000	0.000	0.000	0.000
311	A	1089	GLN	0	0.018	0.014	64.987	-0.102	-0.102	0.000	0.000	0.000	0.000
312	A	1090	VAL	0	-0.019	0.010	66.950	0.078	0.078	0.000	0.000	0.000	0.000
313	A	1091	ALA	0	0.020	0.001	68.737	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	1092	THR	0	0.006	-0.013	71.350	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	1093	ASP	-1	-0.851	-0.897	71.027	-4.447	-4.447	0.000	0.000	0.000	0.000
316	A	1094	ASN	0	0.023	0.008	64.275	-0.074	-0.074	0.000	0.000	0.000	0.000
317	A	1095	LYS	1	0.827	0.897	64.971	4.733	4.733	0.000	0.000	0.000	0.000
318	A	1096	ALA	0	0.025	0.016	64.328	-0.097	-0.097	0.000	0.000	0.000	0.000
319	A	1097	LEU	0	-0.009	-0.008	60.863	0.011	0.011	0.000	0.000	0.000	0.000
320	A	1098	PHE	0	0.017	0.014	65.354	0.017	0.017	0.000	0.000	0.000	0.000
321	A	1099	VAL	0	-0.001	-0.003	62.866	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	1100	ILE	0	0.005	-0.005	66.204	0.053	0.053	0.000	0.000	0.000	0.000
323	A	1101	SER	0	-0.025	-0.011	67.166	-0.045	-0.045	0.000	0.000	0.000	0.000
324	A	1102	MET	0	-0.014	-0.011	68.771	0.075	0.075	0.000	0.000	0.000	0.000
325	A	1103	SER	0	-0.005	-0.017	70.552	-0.044	-0.044	0.000	0.000	0.000	0.000
326	A	1104	ASP	-1	-0.868	-0.942	73.138	-4.321	-4.321	0.000	0.000	0.000	0.000
327	A	1105	ASN	0	-0.053	-0.016	76.330	0.108	0.108	0.000	0.000	0.000	0.000
328	A	1106	GLY	0	0.013	0.006	76.319	0.063	0.063	0.000	0.000	0.000	0.000
329	A	1107	ALA	0	-0.018	-0.011	73.374	-0.065	-0.065	0.000	0.000	0.000	0.000
330	A	1108	GLN	0	-0.015	-0.003	70.770	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	1109	ILE	0	-0.018	-0.026	70.288	-0.050	-0.050	0.000	0.000	0.000	0.000
332	A	1110	TYR	0	-0.011	-0.020	66.027	0.040	0.040	0.000	0.000	0.000	0.000
333	A	1111	GLU	-1	-0.804	-0.892	67.123	-4.629	-4.629	0.000	0.000	0.000	0.000
334	A	1112	LEU	0	0.011	0.005	61.611	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	1113	VAL	0	-0.012	-0.017	63.147	0.002	0.002	0.000	0.000	0.000	0.000
336	A	1114	ALA	0	0.050	0.032	57.759	-0.058	-0.058	0.000	0.000	0.000	0.000
337	A	1115	GLN	0	0.024	0.003	54.815	0.110	0.110	0.000	0.000	0.000	0.000
338	A	1116	THR	0	0.017	0.009	55.914	0.009	0.009	0.000	0.000	0.000	0.000
339	A	1117	VAL	0	0.050	0.021	58.613	0.002	0.002	0.000	0.000	0.000	0.000
340	A	1118	SER	0	0.018	0.011	54.957	0.053	0.053	0.000	0.000	0.000	0.000
341	A	1119	GLU	-1	-0.838	-0.912	53.519	-5.995	-5.995	0.000	0.000	0.000	0.000
342	A	1120	LYS	1	0.884	0.954	55.766	5.202	5.202	0.000	0.000	0.000	0.000
343	A	1121	THR	0	0.000	-0.014	57.922	0.100	0.100	0.000	0.000	0.000	0.000
344	A	1122	VAL	0	0.017	0.019	52.013	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1123	TRP	0	-0.022	-0.024	54.390	0.006	0.006	0.000	0.000	0.000	0.000
346	A	1124	GLN	0	0.018	0.005	57.071	0.027	0.027	0.000	0.000	0.000	0.000
347	A	1125	ASP	-1	-0.826	-0.897	56.330	-5.569	-5.569	0.000	0.000	0.000	0.000
348	A	1126	LEU	0	-0.053	-0.023	51.616	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	1127	ILE	0	0.017	0.006	55.595	0.003	0.003	0.000	0.000	0.000	0.000
350	A	1128	CYS	0	-0.071	-0.038	58.549	0.082	0.082	0.000	0.000	0.000	0.000
351	A	1129	ARG	1	0.862	0.913	52.787	5.948	5.948	0.000	0.000	0.000	0.000
352	A	1130	MET	0	0.009	0.014	52.994	-0.031	-0.031	0.000	0.000	0.000	0.000
353	A	1131	ALA	0	-0.001	-0.006	57.142	0.036	0.036	0.000	0.000	0.000	0.000
354	A	1132	ALA	0	-0.043	-0.014	60.151	0.084	0.084	0.000	0.000	0.000	0.000
355	A	1133	SER	0	0.018	0.011	55.510	0.046	0.046	0.000	0.000	0.000	0.000
356	A	1134	VAL	0	0.001	-0.017	58.205	0.031	0.031	0.000	0.000	0.000	0.000
357	A	1135	LYS	1	0.822	0.910	60.092	5.025	5.025	0.000	0.000	0.000	0.000
358	A	1136	GLU	-1	-0.954	-0.968	59.644	-5.312	-5.312	0.000	0.000	0.000	0.000
359	A	1137	GLN	0	-0.133	-0.059	56.137	-0.035	-0.035	0.000	0.000	0.000	0.000
360	A	1138	SER	-1	-0.955	-0.953	61.064	-4.922	-4.922	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:766:PRO)