FMO DATABASE

FMODB ID: 2M3MR

Calculation Name: 4BFM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester | sulfate ion

Ligand 3-letter code: ANP | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BFM

Chain ID: A

ChEMBL ID:

UniProt ID: Q61846

Base Structure: X-ray

Registration Date: 2025-10-05

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4993369.46367
FMO2-HF: Nuclear repulsion	4862642.710858
FMO2-HF: Total energy	-130726.752812
FMO2-MP2: Total energy	-131101.298517

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-102.94	-102.828	24.242	-14.698	-9.656	-0.152

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.727 / q_NPA : 1.841

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	4	TYR	0	0.062	0.016	3.302	5.085	7.196	0.026	-0.743	-1.394	-0.003
4	A	5	ASP	-1	-0.796	-0.886	1.745	-176.007	-178.412	24.216	-13.848	-7.963	-0.148
5	A	6	GLU	-1	-0.812	-0.872	4.022	-41.262	-40.940	0.001	-0.107	-0.217	-0.001
79	A	80	ASN	0	-0.021	-0.033	4.612	10.026	10.110	-0.001	0.000	-0.082	0.000
6	A	7	LEU	0	0.013	0.004	6.819	5.892	5.892	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.000	-0.010	4.879	3.891	3.891	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.800	0.904	7.833	56.444	56.444	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.076	-0.051	10.488	4.267	4.267	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.023	-0.037	11.596	3.923	3.923	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.867	-0.899	11.038	-38.723	-38.723	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.063	-0.056	8.636	1.086	1.086	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.004	0.000	12.634	-0.259	-0.259	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.836	-0.924	14.881	-32.930	-32.930	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.105	-0.075	15.722	-1.851	-1.851	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.027	0.009	17.344	1.064	1.064	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.083	0.053	19.386	1.498	1.498	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.079	-0.046	17.904	-2.306	-2.306	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.070	0.043	19.775	1.487	1.487	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.029	-0.020	20.175	-1.062	-1.062	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.008	0.002	18.901	-0.402	-0.402	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.012	-0.007	16.005	-2.022	-2.022	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.928	0.978	11.524	46.200	46.200	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.034	0.008	15.108	-1.628	-1.628	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.796	0.893	11.693	43.938	43.938	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.078	0.063	16.078	0.518	0.518	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.031	-0.026	14.347	-2.731	-2.731	0.000	0.000	0.000	0.000
28	A	29	CYS	0	0.041	0.039	15.807	2.228	2.228	0.000	0.000	0.000	0.000
29	A	30	HIS	1	0.847	0.894	15.815	28.198	28.198	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.034	0.007	14.058	1.719	1.719	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.023	-0.012	17.220	1.075	1.075	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.040	0.029	19.628	0.700	0.700	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.034	0.024	20.720	1.239	1.239	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.829	-0.868	21.416	-22.160	-22.160	0.000	0.000	0.000	0.000
35	A	36	MET	0	0.009	0.013	19.283	-1.653	-1.653	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.021	-0.016	17.065	0.703	0.703	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.035	0.018	18.576	-1.066	-1.066	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.029	-0.022	12.806	-0.369	-0.369	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.846	0.919	15.802	27.195	27.195	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.051	-0.030	9.918	-2.802	-2.802	0.000	0.000	0.000	0.000
41	A	42	MET	0	0.026	0.016	12.972	1.886	1.886	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.821	-0.905	9.504	-56.378	-56.378	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.848	0.894	10.919	46.971	46.971	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.067	-0.037	9.594	4.186	4.186	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.035	-0.018	13.374	2.025	2.025	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.001	0.014	15.333	1.847	1.847	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.025	0.019	16.797	1.788	1.788	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.005	-0.008	18.620	0.192	0.192	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.845	-0.932	21.051	-24.271	-24.271	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.043	-0.013	15.578	-0.220	-0.220	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.008	-0.019	19.372	-0.220	-0.220	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.925	0.994	22.506	23.852	23.852	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.048	0.019	17.062	0.294	0.294	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.863	0.933	16.715	32.269	32.269	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.019	0.009	21.408	0.701	0.701	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.800	-0.884	21.535	-26.433	-26.433	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.033	-0.025	17.929	0.142	0.142	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.835	-0.930	22.480	-24.485	-24.485	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.000	0.023	25.541	0.804	0.804	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.011	-0.011	23.087	0.446	0.446	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.821	0.924	21.782	26.267	26.267	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.070	-0.030	26.191	0.712	0.712	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.035	-0.005	29.108	0.902	0.902	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.894	0.927	28.938	19.199	19.199	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.012	0.021	31.508	0.307	0.307	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.087	0.052	32.356	-0.764	-0.764	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.068	-0.039	33.310	0.243	0.243	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.048	-0.013	28.805	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.008	0.018	25.120	-0.289	-0.289	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.003	0.008	25.153	0.418	0.418	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.006	0.006	19.830	-1.069	-1.069	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.017	0.005	19.967	0.766	0.766	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.008	0.019	14.334	0.384	0.384	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.005	0.009	16.656	-0.553	-0.553	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.027	-0.009	9.600	-0.598	-0.598	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.800	-0.878	12.092	-38.653	-38.653	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.039	-0.050	6.562	-0.311	-0.311	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.936	0.964	6.173	67.852	67.852	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.825	0.911	6.455	65.347	65.347	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.043	0.024	9.343	0.843	0.843	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.015	-0.013	6.848	-1.414	-1.414	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.001	0.012	13.050	0.900	0.900	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.018	-0.004	14.896	-0.165	-0.165	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.034	0.003	17.476	1.172	1.172	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.762	-0.893	21.033	-21.839	-21.839	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.001	0.001	22.032	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.039	-0.015	23.615	1.003	1.003	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.000	0.000	26.620	-0.242	-0.242	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.019	-0.008	27.524	0.176	0.176	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.011	0.013	28.627	0.510	0.510	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.898	-0.957	27.543	-21.446	-21.446	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.027	-0.020	30.906	0.621	0.621	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.029	-0.012	32.287	0.671	0.671	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.820	-0.920	30.617	-19.596	-19.596	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.080	-0.056	34.116	0.365	0.365	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.009	0.003	36.658	0.491	0.491	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.007	0.007	35.371	0.398	0.398	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.101	-0.054	37.484	0.341	0.341	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.051	-0.032	39.388	0.597	0.597	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.934	-0.934	42.233	-13.731	-13.731	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.857	0.911	43.257	12.730	12.730	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.007	0.016	41.111	0.108	0.108	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.023	-0.018	45.089	0.186	0.186	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.744	-0.833	47.355	-12.144	-12.144	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.841	-0.923	48.640	-12.462	-12.462	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.807	-0.895	41.662	-15.132	-15.132	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.003	-0.014	43.885	-0.410	-0.410	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.776	0.886	44.338	12.040	12.040	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.011	-0.009	42.230	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.014	0.021	39.104	-0.334	-0.334	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.039	0.003	40.369	-0.262	-0.262	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.830	0.901	41.982	13.046	13.046	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.024	-0.011	37.885	-0.445	-0.445	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.019	0.015	36.892	-0.275	-0.275	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.025	0.005	38.186	-0.193	-0.193	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.051	-0.042	39.523	-0.136	-0.136	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.049	0.018	34.582	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.009	-0.003	36.226	-0.204	-0.204	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.007	-0.010	37.614	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.015	0.026	33.159	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.021	0.022	33.097	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.022	-0.013	35.747	0.430	0.430	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.110	-0.057	38.638	0.165	0.165	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.037	-0.018	34.833	0.010	0.010	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.037	-0.017	36.111	-0.321	-0.321	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.040	-0.039	31.075	-0.200	-0.200	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.008	0.007	35.339	0.434	0.434	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.025	-0.042	29.452	0.063	0.063	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.901	0.934	31.955	17.151	17.151	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.803	-0.893	29.571	-20.262	-20.262	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.009	0.013	32.094	-0.326	-0.326	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.847	0.905	29.004	20.936	20.936	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.002	-0.005	33.359	-0.269	-0.269	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.769	-0.898	29.405	-18.806	-18.806	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.110	-0.058	28.212	-1.111	-1.111	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.027	-0.031	29.812	0.206	0.206	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.023	0.025	25.351	0.047	0.047	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.006	0.000	30.007	0.684	0.684	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.801	-0.909	29.674	-19.187	-19.187	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.927	-0.977	29.291	-19.863	-19.863	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.067	-0.028	31.603	0.744	0.744	0.000	0.000	0.000	0.000
143	A	144	HIS	1	0.819	0.930	34.343	17.090	17.090	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.960	0.975	34.765	16.505	16.505	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.007	0.003	33.600	-0.487	-0.487	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.816	0.907	29.226	20.038	20.038	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.015	0.005	30.316	-0.244	-0.244	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.017	-0.013	25.352	-0.695	-0.695	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.884	-0.944	23.952	-24.163	-24.163	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.051	0.009	25.591	0.769	0.769	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.000	0.004	24.727	0.141	0.141	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.065	-0.045	25.491	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.042	-0.001	28.810	0.680	0.680	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.075	-0.035	30.315	-0.307	-0.307	0.000	0.000	0.000	0.000
155	A	156	LYS	0	-0.016	0.018	33.001	1.170	1.170	0.000	0.000	0.000	0.000
156	A	169	CYS	0	-0.062	-0.051	32.722	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.105	0.068	31.704	0.404	0.404	0.000	0.000	0.000	0.000
158	A	171	SER	0	-0.037	-0.018	31.621	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	172	LEU	0	0.014	0.003	33.593	0.415	0.415	0.000	0.000	0.000	0.000
160	A	173	ALA	0	0.031	0.014	36.959	0.378	0.378	0.000	0.000	0.000	0.000
161	A	174	TYR	0	0.078	0.029	35.772	0.499	0.499	0.000	0.000	0.000	0.000
162	A	175	ALA	0	-0.016	0.011	37.313	0.097	0.097	0.000	0.000	0.000	0.000
163	A	176	ALA	0	0.049	0.015	38.977	0.354	0.354	0.000	0.000	0.000	0.000
164	A	177	PRO	0	-0.004	-0.020	42.106	-0.156	-0.156	0.000	0.000	0.000	0.000
165	A	178	GLU	-1	-0.770	-0.876	43.266	-14.207	-14.207	0.000	0.000	0.000	0.000
166	A	179	LEU	0	-0.082	-0.018	36.392	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	180	ILE	0	-0.022	-0.004	38.717	-0.429	-0.429	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.052	-0.033	40.688	0.002	0.002	0.000	0.000	0.000	0.000
169	A	182	GLY	0	0.050	0.029	43.443	0.254	0.254	0.000	0.000	0.000	0.000
170	A	183	LYS	1	0.912	0.959	43.226	12.307	12.307	0.000	0.000	0.000	0.000
171	A	184	SER	0	-0.030	-0.024	43.667	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	185	TYR	0	0.037	0.028	38.181	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	186	LEU	0	-0.036	-0.009	42.557	0.174	0.174	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.058	0.028	39.686	-0.160	-0.160	0.000	0.000	0.000	0.000
175	A	188	SER	0	-0.022	-0.020	39.759	-0.167	-0.167	0.000	0.000	0.000	0.000
176	A	189	GLU	-1	-0.856	-0.953	41.869	-14.140	-14.140	0.000	0.000	0.000	0.000
177	A	190	ALA	0	0.029	0.025	39.864	0.142	0.142	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.694	-0.823	36.731	-17.097	-17.097	0.000	0.000	0.000	0.000
179	A	192	VAL	0	-0.020	-0.016	39.485	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	193	TRP	0	0.001	0.007	41.400	0.377	0.377	0.000	0.000	0.000	0.000
181	A	194	SER	0	-0.037	-0.026	37.709	0.062	0.062	0.000	0.000	0.000	0.000
182	A	195	MET	0	-0.014	-0.008	39.309	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.006	0.004	40.888	0.159	0.159	0.000	0.000	0.000	0.000
184	A	197	ILE	0	-0.020	-0.010	40.309	0.240	0.240	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.005	-0.001	36.240	0.067	0.067	0.000	0.000	0.000	0.000
186	A	199	LEU	0	-0.017	-0.003	40.407	0.052	0.052	0.000	0.000	0.000	0.000
187	A	200	TYR	0	-0.022	-0.035	43.816	0.243	0.243	0.000	0.000	0.000	0.000
188	A	201	VAL	0	0.009	-0.002	39.019	0.154	0.154	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.024	-0.003	39.576	0.013	0.013	0.000	0.000	0.000	0.000
190	A	203	MET	0	-0.005	0.010	42.689	0.250	0.250	0.000	0.000	0.000	0.000
191	A	204	CYS	0	-0.099	-0.039	45.558	0.423	0.423	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.106	0.061	42.636	0.169	0.169	0.000	0.000	0.000	0.000
193	A	206	PHE	0	-0.056	-0.022	42.085	-0.279	-0.279	0.000	0.000	0.000	0.000
194	A	207	LEU	0	0.035	0.007	38.576	0.110	0.110	0.000	0.000	0.000	0.000
195	A	208	PRO	0	-0.051	0.000	42.942	0.259	0.259	0.000	0.000	0.000	0.000
196	A	209	PHE	0	-0.029	-0.048	43.760	0.389	0.389	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.823	-0.922	41.043	-15.689	-15.689	0.000	0.000	0.000	0.000
198	A	211	ASP	-1	-0.870	-0.942	41.787	-13.465	-13.465	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.838	-0.885	39.657	-15.957	-15.957	0.000	0.000	0.000	0.000
200	A	213	ASN	0	-0.069	-0.037	39.965	-0.364	-0.364	0.000	0.000	0.000	0.000
201	A	214	VAL	0	0.084	0.021	37.539	0.294	0.294	0.000	0.000	0.000	0.000
202	A	215	MET	0	-0.023	-0.008	40.893	0.248	0.248	0.000	0.000	0.000	0.000
203	A	216	ALA	0	0.007	0.009	44.267	0.310	0.310	0.000	0.000	0.000	0.000
204	A	217	LEU	0	0.033	0.025	39.614	0.262	0.262	0.000	0.000	0.000	0.000
205	A	218	TYR	0	0.002	0.003	42.364	0.380	0.380	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.903	0.938	44.085	13.106	13.106	0.000	0.000	0.000	0.000
207	A	220	LYS	1	0.775	0.872	46.089	13.879	13.879	0.000	0.000	0.000	0.000
208	A	221	ILE	0	0.058	0.038	41.506	0.309	0.309	0.000	0.000	0.000	0.000
209	A	222	MET	0	-0.056	-0.018	45.911	0.142	0.142	0.000	0.000	0.000	0.000
210	A	223	ARG	1	0.893	0.952	48.256	12.192	12.192	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.028	0.006	49.468	0.277	0.277	0.000	0.000	0.000	0.000
212	A	225	LYS	1	0.842	0.928	50.469	11.319	11.319	0.000	0.000	0.000	0.000
213	A	226	TYR	0	0.035	0.028	48.933	-0.114	-0.114	0.000	0.000	0.000	0.000
214	A	227	GLU	-1	-0.883	-0.941	50.441	-12.041	-12.041	0.000	0.000	0.000	0.000
215	A	228	VAL	0	0.001	0.001	51.257	-0.213	-0.213	0.000	0.000	0.000	0.000
216	A	229	PRO	0	0.041	0.029	50.203	0.296	0.296	0.000	0.000	0.000	0.000
217	A	230	LYS	1	0.927	0.941	53.544	10.639	10.639	0.000	0.000	0.000	0.000
218	A	231	TRP	0	-0.037	-0.014	49.082	0.346	0.346	0.000	0.000	0.000	0.000
219	A	232	LEU	0	0.009	0.022	49.808	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	233	SER	0	0.020	-0.014	53.712	0.270	0.270	0.000	0.000	0.000	0.000
221	A	234	PRO	0	0.008	-0.016	55.293	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.005	0.005	55.432	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	236	SER	0	0.034	0.012	50.885	-0.161	-0.161	0.000	0.000	0.000	0.000
224	A	237	ILE	0	0.007	0.001	51.713	-0.169	-0.169	0.000	0.000	0.000	0.000
225	A	238	LEU	0	-0.045	-0.020	53.739	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	239	LEU	0	0.013	0.007	48.269	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	240	LEU	0	0.041	0.017	47.211	-0.142	-0.142	0.000	0.000	0.000	0.000
228	A	241	GLN	0	-0.020	0.001	49.781	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	242	GLN	0	-0.011	-0.002	51.895	0.048	0.048	0.000	0.000	0.000	0.000
230	A	243	MET	0	-0.021	0.002	44.150	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	244	LEU	0	-0.010	-0.001	44.868	-0.224	-0.224	0.000	0.000	0.000	0.000
232	A	245	GLN	0	-0.057	-0.016	48.197	0.307	0.307	0.000	0.000	0.000	0.000
233	A	246	VAL	0	0.044	0.018	48.950	-0.196	-0.196	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.866	-0.942	49.005	-12.117	-12.117	0.000	0.000	0.000	0.000
235	A	248	PRO	0	0.044	0.021	46.875	0.110	0.110	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.902	0.943	48.947	11.808	11.808	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.873	0.943	52.118	11.396	11.396	0.000	0.000	0.000	0.000
238	A	251	ARG	1	0.700	0.823	44.772	13.764	13.764	0.000	0.000	0.000	0.000
239	A	252	ILE	0	-0.038	-0.008	48.125	0.089	0.089	0.000	0.000	0.000	0.000
240	A	253	SER	0	0.047	0.015	47.911	-0.267	-0.267	0.000	0.000	0.000	0.000
241	A	254	MET	0	0.093	0.041	41.384	0.249	0.249	0.000	0.000	0.000	0.000
242	A	255	ARG	1	0.911	0.948	46.203	11.863	11.863	0.000	0.000	0.000	0.000
243	A	256	ASN	0	0.001	0.000	48.895	0.150	0.150	0.000	0.000	0.000	0.000
244	A	257	LEU	0	0.026	0.021	44.758	0.171	0.171	0.000	0.000	0.000	0.000
245	A	258	LEU	0	-0.012	-0.011	43.907	0.026	0.026	0.000	0.000	0.000	0.000
246	A	259	ASN	0	-0.010	-0.015	47.764	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	260	HIS	0	0.055	0.038	50.672	0.202	0.202	0.000	0.000	0.000	0.000
248	A	261	PRO	0	-0.004	-0.015	52.413	-0.083	-0.083	0.000	0.000	0.000	0.000
249	A	262	TRP	0	0.005	0.004	46.845	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	263	VAL	0	-0.009	-0.004	47.476	-0.136	-0.136	0.000	0.000	0.000	0.000
251	A	264	MET	0	-0.043	-0.006	50.069	-0.262	-0.262	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.005	0.019	52.790	0.189	0.189	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.882	-0.954	52.700	-11.834	-11.834	0.000	0.000	0.000	0.000
254	A	267	TYR	0	-0.031	-0.013	46.590	-0.154	-0.154	0.000	0.000	0.000	0.000
255	A	268	SER	0	-0.013	-0.003	52.614	0.026	0.026	0.000	0.000	0.000	0.000
256	A	269	CYS	0	-0.002	0.007	49.370	0.043	0.043	0.000	0.000	0.000	0.000
257	A	270	PRO	0	0.051	0.012	49.382	-0.072	-0.072	0.000	0.000	0.000	0.000
258	A	271	VAL	0	0.003	-0.002	43.831	-0.166	-0.166	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.872	-0.925	43.698	-14.007	-14.007	0.000	0.000	0.000	0.000
260	A	273	TRP	0	0.023	0.021	40.868	-0.387	-0.387	0.000	0.000	0.000	0.000
261	A	274	GLN	0	0.005	0.008	39.895	-0.505	-0.505	0.000	0.000	0.000	0.000
262	A	275	SER	0	-0.020	-0.025	35.148	-0.048	-0.048	0.000	0.000	0.000	0.000
263	A	276	LYS	1	0.842	0.906	37.904	14.899	14.899	0.000	0.000	0.000	0.000
264	A	277	THR	0	0.010	0.006	33.222	-0.216	-0.216	0.000	0.000	0.000	0.000
265	A	278	PRO	0	0.000	0.013	33.810	-0.601	-0.601	0.000	0.000	0.000	0.000
266	A	279	LEU	0	0.014	0.005	29.352	0.161	0.161	0.000	0.000	0.000	0.000
267	A	280	THR	0	-0.044	-0.025	33.824	-0.097	-0.097	0.000	0.000	0.000	0.000
268	A	281	HIS	0	-0.013	-0.011	36.066	0.479	0.479	0.000	0.000	0.000	0.000
269	A	282	LEU	0	-0.021	0.009	30.494	-0.322	-0.322	0.000	0.000	0.000	0.000
270	A	283	ASP	-1	-0.713	-0.844	32.421	-17.219	-17.219	0.000	0.000	0.000	0.000
271	A	284	GLU	-1	-0.796	-0.886	32.820	-16.300	-16.300	0.000	0.000	0.000	0.000
272	A	285	ASP	-1	-0.843	-0.899	33.375	-17.159	-17.159	0.000	0.000	0.000	0.000
273	A	286	CYS	0	-0.079	-0.046	28.892	-0.686	-0.686	0.000	0.000	0.000	0.000
274	A	287	VAL	0	-0.006	-0.006	28.496	-0.859	-0.859	0.000	0.000	0.000	0.000
275	A	288	THR	0	-0.043	-0.038	29.604	-0.285	-0.285	0.000	0.000	0.000	0.000
276	A	289	GLU	-1	-0.916	-0.940	26.650	-21.078	-21.078	0.000	0.000	0.000	0.000
277	A	290	LEU	0	-0.025	-0.028	22.680	-0.815	-0.815	0.000	0.000	0.000	0.000
278	A	291	SER	0	-0.106	-0.058	25.579	-0.412	-0.412	0.000	0.000	0.000	0.000
279	A	292	VAL	0	0.042	0.024	27.548	-0.110	-0.110	0.000	0.000	0.000	0.000
280	A	293	HIS	0	-0.004	-0.001	19.081	0.310	0.310	0.000	0.000	0.000	0.000
281	A	294	HIS	0	-0.026	-0.026	21.149	-0.330	-0.330	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.879	0.951	23.471	24.032	24.032	0.000	0.000	0.000	0.000
283	A	296	SER	0	0.009	0.014	26.080	0.467	0.467	0.000	0.000	0.000	0.000
284	A	297	SER	0	0.002	0.004	28.672	0.157	0.157	0.000	0.000	0.000	0.000
285	A	298	ARG	1	0.898	0.922	31.114	16.148	16.148	0.000	0.000	0.000	0.000
286	A	299	GLN	0	0.027	0.023	32.342	0.094	0.094	0.000	0.000	0.000	0.000
287	A	300	THR	0	0.005	-0.013	28.554	-0.169	-0.169	0.000	0.000	0.000	0.000
288	A	301	MET	0	-0.022	-0.006	25.357	-0.858	-0.858	0.000	0.000	0.000	0.000
289	A	302	GLU	-1	-0.913	-0.961	28.732	-17.614	-17.614	0.000	0.000	0.000	0.000
290	A	303	ASP	-1	-0.875	-0.925	30.922	-18.033	-18.033	0.000	0.000	0.000	0.000
291	A	304	LEU	0	-0.048	-0.024	24.779	-0.463	-0.463	0.000	0.000	0.000	0.000
292	A	305	ILE	0	-0.007	0.004	26.024	-0.757	-0.757	0.000	0.000	0.000	0.000
293	A	306	SER	0	-0.034	-0.028	27.243	-0.098	-0.098	0.000	0.000	0.000	0.000
294	A	307	SER	0	-0.083	-0.048	25.346	-0.070	-0.070	0.000	0.000	0.000	0.000
295	A	308	TRP	0	0.002	-0.003	25.727	-0.671	-0.671	0.000	0.000	0.000	0.000
296	A	309	GLN	0	-0.041	-0.028	21.169	-0.884	-0.884	0.000	0.000	0.000	0.000
297	A	310	TYR	0	-0.021	-0.020	20.651	-1.054	-1.054	0.000	0.000	0.000	0.000
298	A	311	ASP	-1	-0.777	-0.879	17.457	-30.237	-30.237	0.000	0.000	0.000	0.000
299	A	312	HIS	0	0.034	0.022	15.316	0.363	0.363	0.000	0.000	0.000	0.000
300	A	313	LEU	0	-0.003	0.022	17.386	0.547	0.547	0.000	0.000	0.000	0.000
301	A	314	THR	0	0.014	-0.003	20.947	1.246	1.246	0.000	0.000	0.000	0.000
302	A	315	ALA	0	0.007	0.000	18.695	0.833	0.833	0.000	0.000	0.000	0.000
303	A	316	THR	0	-0.047	-0.036	19.433	0.365	0.365	0.000	0.000	0.000	0.000
304	A	317	TYR	0	0.070	0.042	21.692	0.882	0.882	0.000	0.000	0.000	0.000
305	A	318	LEU	0	-0.010	-0.010	23.796	0.779	0.779	0.000	0.000	0.000	0.000
306	A	319	LEU	0	-0.031	-0.013	19.786	0.442	0.442	0.000	0.000	0.000	0.000
307	A	320	LEU	0	-0.028	-0.007	24.169	0.414	0.414	0.000	0.000	0.000	0.000
308	A	321	LEU	0	0.043	0.011	26.620	0.633	0.633	0.000	0.000	0.000	0.000
309	A	322	ALA	0	-0.046	-0.017	26.252	0.609	0.609	0.000	0.000	0.000	0.000
310	A	323	LYS	1	0.828	0.903	25.521	22.817	22.817	0.000	0.000	0.000	0.000
311	A	324	LYS	1	0.821	0.901	28.691	17.442	17.442	0.000	0.000	0.000	0.000
312	A	325	ALA	0	0.037	0.022	31.843	0.493	0.493	0.000	0.000	0.000	0.000
313	A	326	ARG	1	0.862	0.914	27.207	21.479	21.479	0.000	0.000	0.000	0.000
314	A	327	LEU	0	-0.050	-0.023	31.343	0.357	0.357	0.000	0.000	0.000	0.000
315	A	328	GLU	-1	-0.885	-0.959	34.433	-16.050	-16.050	0.000	0.000	0.000	0.000
316	A	329	HIS	0	-0.095	-0.041	36.175	0.680	0.680	0.000	0.000	0.000	0.000
317	A	330	HIS	0	-0.134	-0.075	35.113	0.329	0.329	0.000	0.000	0.000	0.000
318	A	331	HIS	-1	-0.955	-0.953	38.966	-14.466	-14.466	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)