FMO DATABASE

FMODB ID: KV6M3

Calculation Name: 5ZBR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester | phosphate ion | magnesium ion

Ligand 3-letter code: ANP | PO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5ZBR

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0G2

Base Structure: X-ray

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	354
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5577647.254356
FMO2-HF: Nuclear repulsion	5439040.082005
FMO2-HF: Total energy	-138607.17235
FMO2-MP2: Total energy	-139008.814509

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
35.629	42.272	2.301	-4.508	-4.437	-0.04

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.923

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	6	VAL	0	0.005	0.025	3.525	-6.306	-4.395	0.030	-0.933	-1.009	-0.004
306	A	323	LYS	1	0.888	0.963	3.353	35.950	36.701	0.012	-0.356	-0.407	0.003
337	A	354	ILE	0	-0.112	-0.083	3.294	-5.387	-4.964	0.007	-0.106	-0.324	0.000
338	A	355	ASN	0	0.049	0.017	3.181	10.802	11.629	0.004	-0.294	-0.537	0.000
339	A	356	HIS	1	0.803	0.877	2.250	11.157	13.743	2.249	-2.800	-2.035	-0.039
340	A	357	ALA	0	0.008	0.020	3.769	7.208	7.353	-0.001	-0.019	-0.125	0.000
4	A	7	LYS	1	0.857	0.936	6.106	33.178	33.178	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.022	-0.023	7.340	2.295	2.295	0.000	0.000	0.000	0.000
6	A	9	ALA	0	0.018	0.013	11.068	0.349	0.349	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.013	0.005	14.204	0.203	0.203	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.784	0.874	17.905	13.274	13.274	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.009	0.007	20.840	0.140	0.140	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.745	0.851	24.465	10.323	10.323	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.091	0.034	27.231	0.088	0.088	0.000	0.000	0.000	0.000
12	A	15	MET	0	-0.016	0.008	30.735	-0.188	-0.188	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.037	-0.030	33.547	0.378	0.378	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.975	0.976	35.507	7.420	7.420	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.943	0.983	35.486	8.684	8.684	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.740	-0.840	33.825	-9.359	-9.359	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.003	0.008	37.025	0.049	0.049	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.834	-0.927	39.859	-7.139	-7.139	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.083	-0.043	41.579	0.178	0.178	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.011	0.000	41.628	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.058	-0.013	36.489	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.917	0.952	34.778	8.694	8.694	0.000	0.000	0.000	0.000
23	A	26	CYS	0	0.039	0.024	31.571	-0.266	-0.266	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.086	-0.053	30.023	0.147	0.147	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.037	-0.014	25.033	-0.319	-0.319	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.758	-0.858	26.907	-10.661	-10.661	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.059	-0.046	21.342	-0.601	-0.601	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.811	-0.895	22.890	-10.939	-10.939	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.025	0.019	19.987	-0.564	-0.564	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.030	-0.018	14.468	0.919	0.919	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.888	0.915	16.991	12.973	12.973	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.034	0.026	19.483	0.515	0.515	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.012	-0.013	21.848	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.013	0.017	25.326	0.201	0.201	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.018	-0.006	27.107	0.053	0.053	0.000	0.000	0.000	0.000
36	A	39	PRO	0	-0.040	-0.014	30.689	0.025	0.025	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.048	0.035	33.086	0.237	0.237	0.000	0.000	0.000	0.000
38	A	41	ASN	0	0.040	0.010	34.859	0.009	0.009	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.019	0.022	31.524	-0.473	-0.473	0.000	0.000	0.000	0.000
40	A	43	ASN	0	-0.062	-0.049	30.477	0.099	0.099	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.042	0.031	34.162	0.120	0.120	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.011	-0.003	37.917	-0.089	-0.089	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.878	0.938	36.284	8.835	8.835	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.038	0.021	42.314	0.121	0.121	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.783	-0.879	39.897	-8.240	-8.240	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.023	0.023	40.608	-0.181	-0.181	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.822	0.873	35.316	8.369	8.369	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.023	0.015	35.352	-0.309	-0.309	0.000	0.000	0.000	0.000
49	A	52	GLN	0	-0.033	-0.024	31.358	0.032	0.032	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.032	0.012	29.180	-0.120	-0.120	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.875	0.949	25.212	11.138	11.138	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.035	0.027	21.869	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	56	PHE	0	-0.025	-0.008	18.719	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.035	0.027	16.281	0.241	0.241	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.036	-0.031	13.203	-0.700	-0.700	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.809	-0.887	8.277	-31.316	-31.316	0.000	0.000	0.000	0.000
57	A	60	HIS	0	0.031	0.003	11.482	-0.715	-0.715	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.080	-0.029	14.612	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.045	0.011	15.311	0.236	0.236	0.000	0.000	0.000	0.000
60	A	63	TRP	0	0.084	0.029	20.494	0.161	0.161	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.034	-0.020	23.857	0.083	0.083	0.000	0.000	0.000	0.000
62	A	65	MET	0	-0.068	-0.037	25.727	0.260	0.260	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.820	-0.898	29.037	-8.699	-8.699	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.860	-0.934	30.249	-10.087	-10.087	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.065	-0.046	31.371	0.053	0.053	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.004	0.005	30.474	0.053	0.053	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.959	0.960	28.950	9.602	9.602	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.967	-0.970	27.862	-10.323	-10.323	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.809	0.888	25.684	10.535	10.535	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.101	-0.040	24.995	-0.573	-0.573	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.022	0.003	21.422	-0.287	-0.287	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.099	0.058	23.537	0.131	0.131	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.035	-0.035	22.445	-1.105	-1.105	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.873	-0.945	21.549	-12.813	-12.813	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.809	-0.891	20.270	-13.511	-13.511	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.021	-0.012	17.288	-1.003	-1.003	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.000	-0.009	16.443	-1.278	-1.278	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.921	0.956	16.494	12.952	12.952	0.000	0.000	0.000	0.000
79	A	82	CYS	0	-0.094	-0.025	13.876	-0.806	-0.806	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.053	-0.036	10.776	-2.129	-2.129	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.010	0.007	12.365	-1.063	-1.063	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.831	-0.921	14.534	-16.354	-16.354	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.066	-0.035	9.521	-0.611	-0.611	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.038	-0.016	8.782	-1.352	-1.352	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.027	0.015	11.273	-0.102	-0.102	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.017	0.019	11.588	1.542	1.542	0.000	0.000	0.000	0.000
87	A	90	ASN	0	-0.075	-0.054	7.777	-2.632	-2.632	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.021	0.013	10.705	-0.298	-0.298	0.000	0.000	0.000	0.000
89	A	92	PHE	0	0.048	0.024	13.766	0.412	0.412	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.881	-0.929	11.094	-22.541	-22.541	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.034	0.014	13.087	-0.229	-0.229	0.000	0.000	0.000	0.000
92	A	95	TYR	0	-0.047	-0.027	7.081	-3.260	-3.260	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.012	0.017	10.350	3.379	3.379	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.009	0.005	8.953	-4.010	-4.010	0.000	0.000	0.000	0.000
95	A	98	CYS	0	-0.103	-0.057	9.595	2.654	2.654	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.058	0.034	10.444	-1.792	-1.792	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.009	-0.002	11.414	1.279	1.279	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.034	0.031	15.326	-0.558	-0.558	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.009	-0.030	17.796	0.284	0.284	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.084	0.049	19.498	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	104	GLN	0	0.037	0.022	22.739	0.050	0.050	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.007	-0.036	26.474	-0.277	-0.277	0.000	0.000	0.000	0.000
103	A	106	GLY	0	-0.008	0.001	28.895	0.147	0.147	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.061	-0.041	25.054	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.058	0.010	24.998	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.790	0.927	21.644	12.663	12.663	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.080	0.007	22.505	-0.238	-0.238	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.018	0.005	24.923	0.032	0.032	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.019	0.010	19.306	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	113	MET	0	-0.035	-0.006	16.835	-0.494	-0.494	0.000	0.000	0.000	0.000
111	A	114	MET	0	0.016	0.029	21.144	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.003	0.006	24.583	0.112	0.112	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.047	-0.039	26.647	0.188	0.188	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.020	0.001	29.922	-0.191	-0.191	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.871	-0.926	32.049	-8.810	-8.810	0.000	0.000	0.000	0.000
116	A	119	GLN	0	-0.037	-0.014	28.492	-0.469	-0.469	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.047	0.041	26.408	-0.423	-0.423	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.041	0.020	23.308	-0.211	-0.211	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.018	-0.028	16.356	-0.112	-0.112	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.006	0.003	19.928	-0.196	-0.196	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.025	0.012	21.142	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.890	0.948	21.133	12.493	12.493	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.029	-0.009	15.597	-0.152	-0.152	0.000	0.000	0.000	0.000
124	A	127	CYS	0	-0.043	-0.022	19.606	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.026	-0.006	22.503	0.306	0.306	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.077	0.036	21.440	0.203	0.203	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.040	-0.023	18.838	-0.197	-0.197	0.000	0.000	0.000	0.000
128	A	131	PHE	0	0.012	-0.006	21.371	0.031	0.031	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.979	-0.979	24.820	-11.273	-11.273	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.798	0.874	16.232	16.122	16.122	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.014	-0.011	22.769	0.013	0.013	0.000	0.000	0.000	0.000
132	A	135	GLN	0	-0.010	-0.002	24.671	0.117	0.117	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.885	0.955	25.467	11.120	11.120	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.837	-0.914	20.681	-14.409	-14.409	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.927	-0.969	25.451	-10.781	-10.781	0.000	0.000	0.000	0.000
136	A	139	ASN	0	-0.045	-0.037	27.645	0.415	0.415	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.913	-0.955	30.585	-8.895	-8.895	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.946	-0.959	29.203	-9.987	-9.987	0.000	0.000	0.000	0.000
139	A	142	GLN	0	-0.042	-0.018	23.768	-0.914	-0.914	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.038	0.024	26.525	0.323	0.323	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.019	-0.001	20.848	-0.594	-0.594	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.867	0.938	24.478	11.768	11.768	0.000	0.000	0.000	0.000
143	A	146	VAL	0	0.021	0.014	22.527	-0.727	-0.727	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.831	-0.905	23.179	-11.766	-11.766	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.004	0.001	22.826	-0.742	-0.742	0.000	0.000	0.000	0.000
146	A	149	SER	0	0.004	0.006	22.873	0.346	0.346	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.067	-0.045	23.446	-0.765	-0.765	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.002	0.011	23.218	0.254	0.254	0.000	0.000	0.000	0.000
149	A	152	GLU	-1	-0.694	-0.800	25.157	-10.593	-10.593	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.041	-0.015	22.602	0.093	0.093	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.093	0.017	26.661	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.008	-0.008	29.656	0.115	0.115	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.809	-0.881	26.093	-12.151	-12.151	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.904	0.962	28.859	9.533	9.533	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.029	0.015	26.218	-0.236	-0.236	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.756	0.857	28.815	9.928	9.928	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.705	-0.836	28.798	-10.880	-10.880	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.048	-0.017	27.265	0.357	0.357	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.032	-0.023	27.713	0.261	0.261	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.780	-0.858	31.782	-8.734	-8.734	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.014	0.007	34.103	0.008	0.008	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.898	0.969	34.059	9.357	9.357	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.001	0.003	36.435	-0.128	-0.128	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.065	-0.066	35.160	0.164	0.164	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.862	0.917	37.320	7.913	7.913	0.000	0.000	0.000	0.000
166	A	169	GLN	0	0.062	0.047	32.995	0.069	0.069	0.000	0.000	0.000	0.000
167	A	170	THR	0	0.000	-0.017	33.376	-0.208	-0.208	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.057	0.001	28.990	-0.183	-0.183	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.929	0.957	27.941	10.272	10.272	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.006	0.008	21.204	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.857	0.923	22.803	12.014	12.014	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.830	-0.914	17.084	-18.230	-18.230	0.000	0.000	0.000	0.000
173	A	176	HIS	0	0.072	0.032	18.869	0.134	0.134	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.021	-0.015	17.467	-0.653	-0.653	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.006	0.007	15.689	-0.931	-0.931	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.005	0.001	15.465	-0.921	-0.921	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.071	0.050	15.199	-0.334	-0.334	0.000	0.000	0.000	0.000
178	A	181	PRO	0	-0.073	-0.044	15.019	1.319	1.319	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.056	-0.022	17.952	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.001	-0.021	21.125	0.056	0.056	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.834	-0.919	24.594	-10.978	-10.978	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.020	0.003	27.792	0.124	0.124	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.085	-0.033	24.274	0.210	0.210	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.019	-0.035	28.232	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.848	0.919	22.906	12.767	12.767	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.009	0.006	27.293	0.328	0.328	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.005	-0.003	27.593	-0.416	-0.416	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.061	-0.032	26.296	0.336	0.336	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.030	-0.030	28.157	-0.165	-0.165	0.000	0.000	0.000	0.000
190	A	193	SER	0	0.038	0.003	29.655	0.013	0.013	0.000	0.000	0.000	0.000
191	A	194	TYR	0	0.037	0.013	25.992	-0.277	-0.277	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.941	0.961	28.525	8.898	8.898	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.753	-0.840	30.095	-9.521	-9.521	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.010	-0.007	24.237	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.909	-0.957	28.334	-9.522	-9.522	0.000	0.000	0.000	0.000
196	A	199	SER	0	-0.008	-0.001	30.317	0.146	0.146	0.000	0.000	0.000	0.000
197	A	200	LEU	0	0.008	0.000	29.233	0.088	0.088	0.000	0.000	0.000	0.000
198	A	201	MET	0	-0.022	-0.010	25.852	-0.274	-0.274	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.027	0.005	28.991	0.046	0.046	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.807	-0.910	32.549	-8.363	-8.363	0.000	0.000	0.000	0.000
201	A	204	GLY	0	0.000	0.002	30.125	0.129	0.129	0.000	0.000	0.000	0.000
202	A	205	ASN	0	0.012	-0.022	27.834	-0.336	-0.336	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.816	0.910	30.742	8.642	8.642	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.035	-0.004	32.315	0.301	0.301	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.824	0.913	27.976	10.807	10.807	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.083	-0.071	31.897	0.422	0.422	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.052	0.035	33.748	-0.185	-0.185	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.053	-0.036	36.366	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.016	-0.006	37.443	0.198	0.198	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.031	-0.020	39.250	0.133	0.133	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.003	-0.009	39.979	0.258	0.258	0.000	0.000	0.000	0.000
212	A	215	MET	0	0.009	0.010	39.899	-0.227	-0.227	0.000	0.000	0.000	0.000
213	A	216	ASN	0	-0.008	0.003	40.931	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.883	-0.923	35.695	-8.813	-8.813	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.834	-0.920	29.671	-10.507	-10.507	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.046	-0.026	32.881	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.006	-0.001	29.477	-0.217	-0.217	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.946	0.961	28.513	9.058	9.058	0.000	0.000	0.000	0.000
219	A	222	SER	0	-0.086	-0.035	28.212	-0.198	-0.198	0.000	0.000	0.000	0.000
220	A	223	HIS	0	0.012	0.008	22.631	-0.597	-0.597	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.053	0.028	23.584	0.326	0.326	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.049	-0.039	18.972	-0.793	-0.793	0.000	0.000	0.000	0.000
223	A	226	PHE	0	0.068	0.032	20.297	0.560	0.560	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.897	0.946	17.026	16.062	16.062	0.000	0.000	0.000	0.000
225	A	228	ILE	0	0.055	0.032	18.550	0.766	0.766	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.103	-0.050	18.140	-1.182	-1.182	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.026	0.007	17.423	0.715	0.715	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.004	0.005	19.023	-1.003	-1.003	0.000	0.000	0.000	0.000
229	A	232	HIS	0	0.050	0.037	19.977	-0.243	-0.243	0.000	0.000	0.000	0.000
230	A	233	THR	0	0.015	0.004	21.880	-0.436	-0.436	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.021	-0.003	21.407	0.112	0.112	0.000	0.000	0.000	0.000
232	A	235	TYR	0	0.042	-0.010	25.629	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.740	-0.816	29.222	-9.653	-9.653	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.019	0.000	30.909	0.248	0.248	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.829	0.897	31.754	9.878	9.878	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.041	-0.039	32.344	0.154	0.154	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.006	0.006	34.574	0.124	0.124	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.074	-0.038	29.988	-0.205	-0.205	0.000	0.000	0.000	0.000
239	A	242	SER	0	0.026	0.006	28.183	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	243	GLY	0	-0.005	0.003	24.501	0.055	0.055	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.976	-0.988	22.243	-12.814	-12.814	0.000	0.000	0.000	0.000
242	A	245	LYS	1	0.812	0.892	15.544	16.460	16.460	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.025	-0.011	17.706	0.257	0.257	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.059	0.046	14.486	-1.462	-1.462	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.838	0.915	13.925	18.898	18.898	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.014	0.022	13.410	-1.684	-1.684	0.000	0.000	0.000	0.000
247	A	250	SER	0	0.003	-0.015	14.030	1.540	1.540	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.010	0.006	14.605	-1.306	-1.306	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.012	-0.018	16.265	0.860	0.860	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.784	-0.876	18.500	-13.494	-13.494	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.025	-0.012	17.979	0.262	0.262	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.028	0.020	22.007	0.406	0.406	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.051	-0.029	24.111	-0.499	-0.499	0.000	0.000	0.000	0.000
254	A	257	SER	0	-0.070	-0.048	23.379	-0.114	-0.114	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.763	-0.835	25.292	-11.122	-11.122	0.000	0.000	0.000	0.000
256	A	259	ARG	0	-0.011	0.005	29.008	0.282	0.282	0.000	0.000	0.000	0.000
257	A	274	SER	0	0.043	0.003	33.003	0.096	0.096	0.000	0.000	0.000	0.000
258	A	275	ASN	0	0.004	-0.014	30.835	-0.288	-0.288	0.000	0.000	0.000	0.000
259	A	276	ILE	0	-0.024	0.009	29.903	-0.361	-0.361	0.000	0.000	0.000	0.000
260	A	277	ASN	0	0.102	0.052	28.405	-0.334	-0.334	0.000	0.000	0.000	0.000
261	A	278	LYS	1	0.928	0.990	26.226	11.361	11.361	0.000	0.000	0.000	0.000
262	A	279	SER	0	0.036	-0.022	23.398	-0.607	-0.607	0.000	0.000	0.000	0.000
263	A	280	LEU	0	0.002	0.020	22.357	-0.814	-0.814	0.000	0.000	0.000	0.000
264	A	281	THR	0	-0.031	-0.027	22.763	-0.451	-0.451	0.000	0.000	0.000	0.000
265	A	282	THR	0	-0.024	-0.034	20.850	-0.211	-0.211	0.000	0.000	0.000	0.000
266	A	283	LEU	0	0.035	0.024	16.282	-0.803	-0.803	0.000	0.000	0.000	0.000
267	A	284	GLY	0	0.030	0.025	18.160	-1.017	-1.017	0.000	0.000	0.000	0.000
268	A	285	LEU	0	-0.006	0.000	19.497	-0.595	-0.595	0.000	0.000	0.000	0.000
269	A	286	VAL	0	0.008	0.007	14.977	-0.617	-0.617	0.000	0.000	0.000	0.000
270	A	287	ILE	0	0.035	0.008	14.291	-1.316	-1.316	0.000	0.000	0.000	0.000
271	A	288	SER	0	-0.078	-0.055	15.050	-0.769	-0.769	0.000	0.000	0.000	0.000
272	A	289	ALA	0	0.019	0.013	16.992	-0.350	-0.350	0.000	0.000	0.000	0.000
273	A	290	LEU	0	-0.032	-0.030	10.620	-0.657	-0.657	0.000	0.000	0.000	0.000
274	A	291	ALA	0	0.035	0.014	11.871	-2.208	-2.208	0.000	0.000	0.000	0.000
275	A	292	ASP	-1	-0.780	-0.864	14.140	-16.871	-16.871	0.000	0.000	0.000	0.000
276	A	293	GLN	0	-0.055	0.012	11.238	-1.500	-1.500	0.000	0.000	0.000	0.000
277	A	294	GLY	0	-0.055	-0.010	11.073	0.071	0.071	0.000	0.000	0.000	0.000
278	A	295	ALA	0	0.043	-0.008	7.586	-3.564	-3.564	0.000	0.000	0.000	0.000
279	A	296	GLY	0	0.010	0.024	7.633	-3.491	-3.491	0.000	0.000	0.000	0.000
280	A	297	LYS	1	0.825	0.925	6.761	39.312	39.312	0.000	0.000	0.000	0.000
281	A	298	ASN	0	-0.005	-0.023	11.278	0.698	0.698	0.000	0.000	0.000	0.000
282	A	299	LYS	1	0.862	0.917	14.502	19.531	19.531	0.000	0.000	0.000	0.000
283	A	300	ASN	0	0.026	0.012	17.163	-0.077	-0.077	0.000	0.000	0.000	0.000
284	A	301	LYS	1	0.849	0.937	18.924	16.519	16.519	0.000	0.000	0.000	0.000
285	A	302	PHE	0	0.033	0.015	18.120	-1.039	-1.039	0.000	0.000	0.000	0.000
286	A	303	VAL	0	0.024	0.006	13.982	0.068	0.068	0.000	0.000	0.000	0.000
287	A	304	PRO	0	0.013	0.020	17.313	0.008	0.008	0.000	0.000	0.000	0.000
288	A	305	TYR	0	0.000	-0.048	11.520	0.884	0.884	0.000	0.000	0.000	0.000
289	A	306	ARG	1	0.899	0.968	18.357	13.315	13.315	0.000	0.000	0.000	0.000
290	A	307	ASP	-1	-0.893	-0.938	21.778	-12.243	-12.243	0.000	0.000	0.000	0.000
291	A	308	SER	0	-0.072	-0.048	21.606	0.458	0.458	0.000	0.000	0.000	0.000
292	A	309	VAL	0	0.000	-0.006	22.178	-0.570	-0.570	0.000	0.000	0.000	0.000
293	A	310	LEU	0	0.040	0.027	19.373	-0.525	-0.525	0.000	0.000	0.000	0.000
294	A	311	THR	0	-0.034	-0.024	17.775	-0.667	-0.667	0.000	0.000	0.000	0.000
295	A	312	TRP	0	-0.060	-0.037	17.103	-0.557	-0.557	0.000	0.000	0.000	0.000
296	A	313	LEU	0	0.008	-0.005	17.526	-0.749	-0.749	0.000	0.000	0.000	0.000
297	A	314	LEU	0	0.002	-0.001	14.625	-0.729	-0.729	0.000	0.000	0.000	0.000
298	A	315	LYS	1	0.892	0.953	13.239	18.694	18.694	0.000	0.000	0.000	0.000
299	A	316	ASP	-1	-0.806	-0.907	10.789	-26.598	-26.598	0.000	0.000	0.000	0.000
300	A	317	SER	0	-0.030	-0.005	9.240	-2.720	-2.720	0.000	0.000	0.000	0.000
301	A	318	LEU	0	0.004	0.027	9.300	-3.115	-3.115	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.052	0.033	7.829	3.010	3.010	0.000	0.000	0.000	0.000
303	A	320	GLY	0	-0.017	0.006	7.987	-1.160	-1.160	0.000	0.000	0.000	0.000
304	A	321	ASN	0	0.030	0.008	6.553	-10.279	-10.279	0.000	0.000	0.000	0.000
305	A	322	SER	0	0.025	-0.002	6.623	4.650	4.650	0.000	0.000	0.000	0.000
307	A	324	THR	0	-0.031	-0.034	5.498	4.922	4.922	0.000	0.000	0.000	0.000
308	A	325	ALA	0	0.013	0.015	6.841	-3.456	-3.456	0.000	0.000	0.000	0.000
309	A	326	MET	0	-0.034	-0.004	9.544	1.432	1.432	0.000	0.000	0.000	0.000
310	A	327	VAL	0	0.002	-0.008	12.624	-0.105	-0.105	0.000	0.000	0.000	0.000
311	A	328	ALA	0	0.012	0.002	15.944	0.744	0.744	0.000	0.000	0.000	0.000
312	A	329	THR	0	-0.010	-0.001	18.267	0.171	0.171	0.000	0.000	0.000	0.000
313	A	330	VAL	0	-0.027	-0.031	21.650	0.190	0.190	0.000	0.000	0.000	0.000
314	A	331	SER	0	0.021	-0.004	24.390	0.200	0.200	0.000	0.000	0.000	0.000
315	A	332	PRO	0	0.017	0.012	28.140	-0.120	-0.120	0.000	0.000	0.000	0.000
316	A	333	ALA	0	0.053	0.031	29.398	0.165	0.165	0.000	0.000	0.000	0.000
317	A	334	ALA	0	-0.006	-0.019	32.163	-0.193	-0.193	0.000	0.000	0.000	0.000
318	A	335	ASP	-1	-0.851	-0.922	34.359	-9.172	-9.172	0.000	0.000	0.000	0.000
319	A	336	ASN	0	0.010	0.022	29.986	-0.152	-0.152	0.000	0.000	0.000	0.000
320	A	337	TYR	0	0.016	0.018	29.565	-0.532	-0.532	0.000	0.000	0.000	0.000
321	A	338	ASP	0	0.003	-0.019	28.772	-0.405	-0.405	0.000	0.000	0.000	0.000
322	A	339	GLU	-1	-0.805	-0.909	27.343	-11.923	-11.923	0.000	0.000	0.000	0.000
323	A	340	THR	0	0.005	0.012	25.029	-0.754	-0.754	0.000	0.000	0.000	0.000
324	A	341	LEU	0	-0.025	-0.016	23.936	-0.649	-0.649	0.000	0.000	0.000	0.000
325	A	342	SER	0	-0.039	-0.020	23.676	-0.768	-0.768	0.000	0.000	0.000	0.000
326	A	343	THR	0	0.015	-0.008	20.695	-0.865	-0.865	0.000	0.000	0.000	0.000
327	A	344	LEU	0	0.030	0.017	19.535	-0.999	-0.999	0.000	0.000	0.000	0.000
328	A	345	ARG	1	0.936	0.972	18.703	11.894	11.894	0.000	0.000	0.000	0.000
329	A	346	TYR	0	-0.022	-0.010	18.230	-0.718	-0.718	0.000	0.000	0.000	0.000
330	A	347	ALA	0	0.050	0.030	15.224	-1.394	-1.394	0.000	0.000	0.000	0.000
331	A	348	ASP	-1	-0.869	-0.940	13.954	-21.301	-21.301	0.000	0.000	0.000	0.000
332	A	349	ARG	1	0.888	0.939	13.861	14.901	14.901	0.000	0.000	0.000	0.000
333	A	350	ALA	0	0.073	0.037	11.912	-1.702	-1.702	0.000	0.000	0.000	0.000
334	A	351	LYS	1	0.879	0.954	8.982	18.466	18.466	0.000	0.000	0.000	0.000
335	A	352	HIS	1	0.742	0.861	8.900	21.185	21.185	0.000	0.000	0.000	0.000
336	A	353	ILE	0	0.036	0.038	7.479	0.259	0.259	0.000	0.000	0.000	0.000
341	A	358	VAL	0	-0.012	-0.010	5.704	-3.533	-3.533	0.000	0.000	0.000	0.000
342	A	359	VAL	0	0.032	0.021	8.605	0.407	0.407	0.000	0.000	0.000	0.000
343	A	360	ASN	0	-0.066	-0.036	11.728	-0.111	-0.111	0.000	0.000	0.000	0.000
344	A	361	GLU	-1	-0.796	-0.880	14.751	-17.757	-17.757	0.000	0.000	0.000	0.000
345	A	362	ASP	-1	-0.768	-0.859	17.435	-13.953	-13.953	0.000	0.000	0.000	0.000
346	A	363	PRO	0	-0.020	-0.047	20.464	-0.294	-0.294	0.000	0.000	0.000	0.000
347	A	364	ASN	0	0.013	0.019	22.194	0.043	0.043	0.000	0.000	0.000	0.000
348	A	365	ALA	0	0.000	-0.002	20.633	0.095	0.095	0.000	0.000	0.000	0.000
349	A	366	ARG	1	0.800	0.904	15.159	17.624	17.624	0.000	0.000	0.000	0.000
350	A	367	ILE	0	0.006	-0.002	20.310	0.004	0.004	0.000	0.000	0.000	0.000
351	A	368	ILE	0	-0.015	-0.014	23.682	0.214	0.214	0.000	0.000	0.000	0.000
352	A	369	ARG	1	0.822	0.900	15.061	17.663	17.663	0.000	0.000	0.000	0.000
353	A	370	ASP	-1	-0.998	-0.998	20.140	-15.021	-15.021	0.000	0.000	0.000	0.000
354	A	371	LEU	-1	-1.011	-0.982	22.501	-10.949	-10.949	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)