FMO DATABASE

FMODB ID: Y1852

Calculation Name: 6BII-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | malonate ion

Ligand 3-letter code: NAP | MLI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6BII

Chain ID: A

ChEMBL ID:

UniProt ID: F8AEA4

Base Structure: X-ray

Registration Date: 2025-10-04

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	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5003401.043551
FMO2-HF: Nuclear repulsion	4874433.659932
FMO2-HF: Total energy	-128967.383619
FMO2-MP2: Total energy	-129350.656383

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.
-368.609	-356.392	18.707	-13.134	-17.791	-0.179

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 : 1.658 / q_NPA : 1.827

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	LYS	1	0.837	0.905	3.388	61.720	63.432	0.024	-0.737	-0.999	-0.003
19	A	20	ARG	1	0.845	0.894	3.779	38.167	38.417	-0.001	-0.074	-0.175	0.000
20	A	21	GLU	-1	-0.901	-0.937	2.230	-118.882	-116.838	4.597	-3.249	-3.392	-0.044
21	A	22	HIS	0	-0.091	-0.042	2.025	-33.112	-29.923	4.849	-4.243	-3.795	-0.059
22	A	23	PHE	0	-0.016	-0.025	2.410	-9.587	-8.272	4.824	-2.138	-4.001	-0.026
23	A	24	GLU	-1	-0.906	-0.928	2.131	-123.665	-120.474	4.398	-2.603	-4.987	-0.047
24	A	25	VAL	0	0.011	-0.009	3.594	7.828	8.004	0.015	-0.002	-0.189	0.000
311	A	312	LYS	1	0.833	0.905	3.556	95.053	95.393	0.001	-0.088	-0.253	0.000
4	A	5	VAL	0	-0.027	-0.015	6.050	7.000	7.000	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.013	0.025	8.595	-0.870	-0.870	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.006	-0.008	10.195	1.843	1.843	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.043	-0.062	13.779	0.353	0.353	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.819	0.878	16.865	27.876	27.876	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.057	0.040	16.521	-2.016	-2.016	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.044	-0.007	13.529	1.812	1.812	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.027	-0.027	16.258	-0.796	-0.796	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.759	-0.876	12.758	-42.354	-42.354	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.058	-0.028	12.490	-2.449	-2.449	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.018	0.005	11.920	-2.523	-2.523	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.010	-0.003	9.336	-4.399	-4.399	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.835	-0.910	7.975	-60.141	-60.141	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.002	0.002	6.964	-7.477	-7.477	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.001	0.000	6.844	-5.219	-5.219	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.821	-0.876	7.019	-39.915	-39.915	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.022	-0.008	10.571	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	28	TRP	0	-0.051	-0.033	13.249	0.870	0.870	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.945	-0.985	14.400	-36.253	-36.253	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.071	-0.024	18.175	1.638	1.638	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.880	-0.947	21.887	-22.679	-22.679	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.029	0.001	24.926	0.301	0.301	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.800	-0.889	23.680	-24.592	-24.592	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.022	0.005	18.460	0.118	0.118	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.006	-0.007	22.497	0.572	0.572	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.789	0.861	23.286	23.360	23.360	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.855	-0.933	23.379	-24.208	-24.208	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.024	-0.013	19.618	-0.997	-0.997	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.010	-0.006	18.276	-1.771	-1.771	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.000	-0.005	18.473	-1.850	-1.850	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.835	-0.894	18.403	-31.807	-31.807	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.854	0.896	14.796	36.379	36.379	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.040	-0.025	13.919	-3.037	-3.037	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.797	0.899	14.304	30.426	30.426	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.853	-0.932	9.085	-58.599	-58.599	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.058	-0.013	9.054	-5.941	-5.941	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.778	-0.880	6.590	-72.283	-72.283	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.015	-0.018	8.860	4.401	4.401	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.010	-0.002	10.656	-0.203	-0.203	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.006	0.002	12.326	0.555	0.555	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.012	0.004	14.886	-0.135	-0.135	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.008	0.003	18.244	0.880	0.880	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.033	-0.020	21.895	0.121	0.121	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.015	-0.011	24.072	0.863	0.863	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.782	-0.837	20.901	-28.245	-28.245	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.931	0.969	23.513	20.765	20.765	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.021	0.014	19.557	-0.296	-0.296	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.780	-0.894	22.619	-23.443	-23.443	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.912	0.934	23.725	20.653	20.653	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.823	-0.876	24.288	-23.508	-23.508	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.004	-0.003	19.446	-0.846	-0.846	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.033	-0.033	19.090	-1.489	-1.489	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.868	-0.916	19.791	-25.656	-25.656	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.014	0.007	19.757	-0.299	-0.299	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.016	0.015	15.727	-1.522	-1.522	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.009	0.000	14.790	-0.865	-0.865	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.807	0.886	6.613	61.180	61.180	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.015	0.023	11.463	-2.507	-2.507	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.854	0.930	11.457	44.746	44.746	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.029	-0.008	11.760	2.440	2.440	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.023	0.016	13.503	-2.065	-2.065	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.001	-0.001	14.761	1.650	1.650	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.007	-0.003	16.479	-0.989	-0.989	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.013	-0.025	18.069	0.878	0.878	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.003	-0.011	20.320	1.392	1.392	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.018	0.012	23.469	-0.430	-0.430	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.011	0.000	25.983	0.347	0.347	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.049	0.008	24.272	-0.820	-0.820	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.864	-0.912	25.773	-21.283	-21.283	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.009	0.006	22.812	1.104	1.104	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.015	0.000	20.928	-0.729	-0.729	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.888	-0.934	24.808	-21.478	-21.478	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.012	-0.014	24.120	-0.751	-0.751	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.944	-0.944	25.453	-20.156	-20.156	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.757	-0.865	24.680	-23.102	-23.102	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.021	0.014	21.179	-0.649	-0.649	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.006	-0.030	21.796	-0.957	-0.957	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.839	0.917	23.439	21.851	21.851	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.740	0.846	20.060	26.573	26.573	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.007	0.002	19.316	-1.203	-1.203	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.034	-0.009	16.747	-1.713	-1.713	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.030	-0.043	16.308	1.687	1.687	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.019	0.007	17.534	-1.183	-1.183	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.018	-0.009	16.995	0.751	0.751	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.007	-0.010	19.475	-0.515	-0.515	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.043	0.021	19.498	-0.634	-0.634	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.059	-0.026	22.097	1.179	1.179	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.845	-0.940	24.506	-22.604	-22.604	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.013	-0.006	21.945	0.831	0.831	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.049	0.018	25.282	0.328	0.328	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.057	-0.024	27.372	0.630	0.630	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.805	-0.899	30.654	-17.915	-17.915	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.013	0.022	29.710	0.484	0.484	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.020	-0.008	30.421	0.402	0.402	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.041	-0.029	32.899	0.557	0.557	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.812	-0.892	34.836	-16.692	-16.692	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.023	0.012	34.097	0.547	0.547	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.005	0.001	36.706	0.456	0.456	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.005	-0.010	38.943	0.575	0.575	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.007	0.000	39.229	0.442	0.442	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.015	-0.008	38.285	0.452	0.452	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.023	0.002	42.054	0.392	0.392	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.009	-0.012	44.063	0.412	0.412	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.017	-0.018	44.095	0.338	0.338	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.015	0.010	45.981	0.282	0.282	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.003	0.003	47.666	0.320	0.320	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.891	0.946	49.622	12.127	12.127	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.004	0.000	50.683	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.026	0.020	46.228	0.063	0.063	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.045	0.017	44.424	0.072	0.072	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.850	0.942	47.202	11.771	11.771	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.016	0.005	50.860	0.209	0.209	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.797	-0.856	46.764	-13.237	-13.237	0.000	0.000	0.000	0.000
123	A	124	LYS	1	1.009	1.008	49.345	12.644	12.644	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.008	0.010	50.507	0.230	0.230	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.010	0.002	52.009	0.237	0.237	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.823	0.871	44.906	13.684	13.684	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.040	-0.029	51.141	0.085	0.085	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.028	0.009	53.289	0.195	0.195	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.811	-0.877	56.150	-10.360	-10.360	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.058	-0.024	56.104	0.139	0.139	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.958	0.972	58.698	10.401	10.401	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.820	0.892	56.803	11.022	11.022	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.865	0.917	60.317	10.574	10.574	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.003	0.013	63.604	0.148	0.148	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.034	-0.010	64.434	0.080	0.080	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.029	0.012	62.131	-0.164	-0.164	0.000	0.000	0.000	0.000
137	A	138	TRP	0	0.066	0.008	60.624	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.063	0.022	63.068	0.070	0.070	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.025	0.022	63.524	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.877	0.930	63.725	9.708	9.708	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.016	0.009	59.190	-0.117	-0.117	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.006	-0.017	53.828	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.007	0.013	56.523	-0.135	-0.135	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.035	0.027	54.578	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.007	-0.007	53.340	0.250	0.250	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.934	-0.968	53.548	-11.192	-11.192	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.002	-0.016	48.291	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.013	-0.002	51.094	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.018	0.004	52.824	0.227	0.227	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.852	0.957	52.601	11.295	11.295	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.002	-0.002	51.770	-0.124	-0.124	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.018	-0.012	44.784	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.079	0.027	47.324	0.021	0.021	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.063	-0.023	40.946	-0.222	-0.222	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.027	0.005	41.746	0.036	0.036	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.040	0.014	38.612	-0.398	-0.398	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.018	-0.003	38.694	-0.253	-0.253	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.014	0.012	34.901	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.922	0.961	27.830	21.819	21.819	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.079	0.044	30.748	0.314	0.314	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.064	0.025	34.509	0.360	0.360	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.049	-0.036	36.828	0.389	0.389	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.032	0.021	34.946	0.322	0.322	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.011	0.014	37.053	0.259	0.259	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.018	0.012	39.677	0.422	0.422	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.856	0.925	36.580	16.859	16.859	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.734	0.847	35.035	17.239	17.239	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.030	-0.001	42.213	0.334	0.334	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.866	0.931	44.856	13.953	13.953	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.007	0.015	45.413	0.277	0.277	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.036	-0.025	45.088	0.297	0.297	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.025	0.012	49.077	0.252	0.252	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.070	-0.014	48.475	0.071	0.071	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.805	0.893	50.442	11.635	11.635	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.006	-0.007	45.020	-0.130	-0.130	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.025	0.020	48.262	0.032	0.032	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.085	-0.073	43.151	-0.470	-0.470	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.001	-0.011	44.120	0.174	0.174	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.014	-0.030	40.226	-0.480	-0.480	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.869	0.918	38.322	16.146	16.146	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.027	0.013	38.995	0.041	0.041	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.962	1.004	41.842	12.956	12.956	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.857	0.932	37.591	15.629	15.629	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.092	0.057	42.267	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.805	-0.896	40.369	-14.536	-14.536	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.023	0.009	40.053	0.032	0.032	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.846	-0.900	42.007	-13.485	-13.485	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.840	0.910	43.181	14.509	14.509	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.875	-0.926	39.611	-15.669	-15.669	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.050	-0.041	40.568	0.085	0.085	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.002	0.012	44.827	0.177	0.177	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.049	-0.015	45.444	0.129	0.129	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.823	-0.910	47.436	-11.826	-11.826	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.046	-0.035	45.459	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.841	0.910	48.109	12.032	12.032	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.037	0.031	48.311	-0.393	-0.393	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.028	0.014	45.694	0.107	0.107	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.798	-0.908	48.673	-12.167	-12.167	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.906	-0.938	52.183	-11.453	-11.453	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.024	0.011	46.258	0.095	0.095	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.031	-0.016	47.945	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.953	0.988	51.415	11.504	11.504	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.769	-0.877	53.915	-11.374	-11.374	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.054	-0.044	50.413	0.063	0.063	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.847	-0.905	52.449	-11.433	-11.433	0.000	0.000	0.000	0.000
206	A	207	PHE	0	0.014	0.004	47.642	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.036	0.016	45.648	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.017	0.004	40.447	-0.142	-0.142	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.034	-0.006	39.989	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.008	-0.006	36.395	-0.363	-0.363	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.037	-0.011	35.956	-0.289	-0.289	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.014	0.015	32.029	-0.217	-0.217	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.040	0.030	33.060	0.641	0.641	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.009	-0.015	33.280	-0.361	-0.361	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.987	0.976	35.651	15.959	15.959	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.847	-0.900	38.395	-14.944	-14.944	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.000	-0.031	37.042	0.280	0.280	0.000	0.000	0.000	0.000
218	A	219	TYR	0	0.000	0.005	38.578	0.198	0.198	0.000	0.000	0.000	0.000
219	A	220	HIS	1	0.783	0.872	40.227	15.092	15.092	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.005	0.026	41.991	0.230	0.230	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.023	-0.007	44.159	0.376	0.376	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.107	0.049	46.239	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.745	-0.874	48.504	-11.497	-11.497	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.947	-0.970	52.142	-11.885	-11.885	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.834	0.889	47.270	13.119	13.119	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.017	-0.008	48.471	0.036	0.036	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.819	0.904	51.931	11.356	11.356	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.052	-0.013	53.000	0.222	0.222	0.000	0.000	0.000	0.000
229	A	230	MET	0	-0.060	-0.010	49.374	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.852	0.919	54.114	11.630	11.630	0.000	0.000	0.000	0.000
231	A	232	PRO	0	0.067	0.034	55.365	-0.179	-0.179	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.041	-0.030	56.737	0.013	0.013	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.034	-0.005	51.994	-0.095	-0.095	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.022	-0.012	47.273	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.007	0.009	45.027	-0.119	-0.119	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.010	-0.007	40.589	-0.095	-0.095	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.007	-0.026	38.488	-0.363	-0.363	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.042	0.020	35.026	-0.070	-0.070	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.017	0.015	34.229	-0.550	-0.550	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.863	0.891	28.445	20.086	20.086	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.088	0.074	35.375	0.485	0.485	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.928	0.973	34.726	18.172	18.172	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.011	0.002	37.396	0.193	0.193	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.043	-0.029	40.010	0.418	0.418	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.888	-0.934	42.553	-13.867	-13.867	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.026	-0.028	42.660	0.222	0.222	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.968	0.986	45.215	13.377	13.377	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.001	-0.002	48.419	0.311	0.311	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.003	-0.002	45.143	0.218	0.218	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.029	0.019	47.264	0.200	0.200	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.788	0.873	50.408	11.653	11.653	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.003	-0.003	51.276	0.205	0.205	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.019	-0.004	48.036	0.144	0.144	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.862	0.912	52.716	11.866	11.866	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.861	-0.918	55.520	-10.895	-10.895	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.009	0.009	56.573	0.180	0.180	0.000	0.000	0.000	0.000
257	A	258	TRP	0	-0.072	-0.047	53.515	0.016	0.016	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.036	-0.009	49.682	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.015	0.013	53.640	0.079	0.079	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.009	-0.012	49.772	0.045	0.045	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.013	0.002	45.727	-0.063	-0.063	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.008	0.005	43.300	0.073	0.073	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.048	-0.026	40.257	-0.181	-0.181	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.715	-0.829	33.535	-18.444	-18.444	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.030	0.005	33.453	-0.439	-0.439	0.000	0.000	0.000	0.000
266	A	267	PHE	0	-0.010	-0.022	35.876	0.671	0.671	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.853	-0.900	36.436	-15.729	-15.729	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.957	-0.982	35.781	-16.898	-16.898	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.821	-0.886	32.173	-18.840	-18.840	0.000	0.000	0.000	0.000
270	A	271	PRO	0	0.028	0.008	31.992	-0.487	-0.487	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.008	-0.006	34.556	0.354	0.354	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.070	-0.080	38.193	-0.060	-0.060	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.866	-0.926	41.604	-13.576	-13.576	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.842	-0.897	45.081	-13.149	-13.149	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.889	-0.923	48.249	-11.713	-11.713	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.015	-0.020	43.810	0.144	0.144	0.000	0.000	0.000	0.000
277	A	278	PHE	0	-0.038	-0.029	41.014	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.005	0.020	47.123	0.085	0.085	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.063	-0.021	49.588	0.321	0.321	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.823	-0.924	49.718	-11.957	-11.957	0.000	0.000	0.000	0.000
281	A	282	ASN	0	-0.102	-0.058	50.996	-0.112	-0.112	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.021	0.013	44.733	-0.122	-0.122	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.031	-0.012	42.136	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.001	0.001	40.720	-0.178	-0.178	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.060	-0.061	36.078	0.178	0.178	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.000	-0.005	33.249	0.032	0.032	0.000	0.000	0.000	0.000
287	A	288	HIS	0	-0.050	-0.037	30.277	-0.954	-0.954	0.000	0.000	0.000	0.000
288	A	289	ILE	0	-0.026	-0.029	30.027	-0.806	-0.806	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.025	-0.001	31.134	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.006	-0.003	26.162	0.085	0.085	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.025	-0.006	26.775	-0.924	-0.924	0.000	0.000	0.000	0.000
292	A	293	THR	0	0.023	0.006	27.726	0.304	0.304	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.027	0.010	20.700	-0.313	-0.313	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.074	0.036	23.431	-0.887	-0.887	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.005	0.014	23.520	-0.712	-0.712	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.923	0.945	21.911	22.762	22.762	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.870	-0.925	19.030	-28.626	-28.626	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.045	0.017	18.526	-1.694	-1.694	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.083	-0.047	19.472	-0.463	-0.463	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.029	0.022	15.393	-1.248	-1.248	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.813	-0.920	14.686	-39.024	-39.024	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.052	-0.015	15.176	-1.486	-1.486	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.001	0.002	14.041	-0.644	-0.644	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.031	0.025	10.938	-1.934	-1.934	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.904	0.954	11.212	31.954	31.954	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.049	-0.044	13.459	0.500	0.500	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.039	0.022	9.676	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.013	-0.005	7.573	-3.298	-3.298	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.032	0.018	9.751	-0.448	-0.448	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.013	-0.011	10.843	1.022	1.022	0.000	0.000	0.000	0.000
312	A	313	ASN	0	-0.079	-0.037	9.432	-5.351	-5.351	0.000	0.000	0.000	0.000
313	A	314	GLY	0	-0.006	0.007	11.714	2.327	2.327	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.929	-0.955	13.961	-35.684	-35.684	0.000	0.000	0.000	0.000
315	A	316	VAL	0	-0.040	-0.036	16.243	-0.479	-0.479	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.016	0.000	15.509	0.696	0.696	0.000	0.000	0.000	0.000
317	A	318	PRO	0	0.001	0.004	16.970	1.733	1.733	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.049	-0.041	19.540	1.212	1.212	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.010	0.004	19.124	-0.061	-0.061	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.017	-0.008	21.271	1.357	1.357	0.000	0.000	0.000	0.000
321	A	322	ASN	0	-0.015	-0.021	21.439	0.398	0.398	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.978	0.978	23.264	24.778	24.778	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.804	-0.880	24.739	-21.063	-21.063	0.000	0.000	0.000	0.000
324	A	325	VAL	0	-0.008	0.011	20.324	0.280	0.280	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.030	-0.011	20.512	-0.617	-0.617	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.763	0.860	22.457	20.815	20.815	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.061	-0.003	22.017	0.505	0.505	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.850	0.910	12.278	39.905	39.905	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.953	0.998	17.182	28.534	28.534	0.000	0.000	0.000	0.000
330	A	331	PRO	0	0.018	0.013	15.147	-0.812	-0.812	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.061	0.050	10.852	0.821	0.821	0.000	0.000	0.000	0.000
332	A	333	PHE	-1	-0.908	-0.952	7.224	-49.468	-49.468	0.000	0.000	0.000	0.000

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