FMO DATABASE

FMODB ID: 3M62L

Calculation Name: 5HC0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: p-nitrophenol | glycerol | acetic acid

Ligand 3-letter code: NPO | GOL | ACY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HC0

Chain ID: A

ChEMBL ID:

UniProt ID: H6BDX1

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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5227696.509424
FMO2-HF: Nuclear repulsion	5097825.848916
FMO2-HF: Total energy	-129870.660508
FMO2-MP2: Total energy	-130243.216577

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:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-659.204	-648.375	7.172	-8.071	-9.932	-0.097

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.793 / q_NPA : 1.885

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	ALA	0	0.043	0.024	2.992	6.896	9.923	0.153	-1.336	-1.845	-0.009
4	A	7	GLU	-1	-0.925	-0.976	2.442	-92.049	-90.571	2.120	-0.942	-2.656	-0.012
5	A	8	ASP	-1	-0.785	-0.856	4.295	-66.002	-65.709	-0.001	-0.035	-0.258	0.000
17	A	20	SER	0	-0.094	-0.075	4.664	-9.604	-9.510	-0.001	-0.003	-0.090	0.000
18	A	21	GLY	0	-0.084	-0.036	4.173	-13.498	-13.217	0.000	-0.042	-0.239	0.000
234	A	237	GLY	0	0.022	0.011	3.907	-10.771	-10.412	0.000	-0.185	-0.175	-0.001
235	A	238	ILE	0	-0.121	-0.054	2.056	-56.852	-51.829	4.896	-5.414	-4.504	-0.074
236	A	239	LEU	0	0.009	0.014	3.530	13.832	14.106	0.005	-0.114	-0.165	-0.001
6	A	9	PRO	0	-0.039	-0.025	6.177	5.101	5.101	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.793	0.870	5.924	67.749	67.749	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.040	-0.005	5.721	3.059	3.059	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.758	-0.864	9.941	-37.309	-37.309	0.000	0.000	0.000	0.000
10	A	13	PRO	0	-0.004	-0.026	11.208	-2.979	-2.979	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.796	0.870	11.991	31.781	31.781	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.034	0.026	9.252	-0.483	-0.483	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.767	0.886	6.766	63.016	63.016	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.025	-0.003	8.443	-3.564	-3.564	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.009	0.018	11.139	1.726	1.726	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.060	0.006	8.024	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.044	-0.017	6.761	7.422	7.422	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.963	-0.967	7.010	-64.219	-64.219	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.007	-0.011	8.558	6.018	6.018	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.009	-0.003	10.494	-1.993	-1.993	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.037	0.016	11.341	-0.545	-0.545	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.024	0.000	12.144	2.887	2.887	0.000	0.000	0.000	0.000
25	A	28	GLY	0	-0.013	-0.016	14.232	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.840	-0.917	17.167	-30.169	-30.169	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.050	-0.037	19.953	0.375	0.375	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.906	-0.955	23.090	-21.739	-21.739	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.040	-0.046	26.558	0.485	0.485	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.942	0.970	26.169	20.112	20.112	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.882	-0.939	27.239	-20.196	-20.196	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.026	0.020	26.432	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.035	0.006	20.590	-0.415	-0.415	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.026	-0.008	24.580	-0.411	-0.411	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.968	-0.973	27.286	-20.419	-20.419	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.024	0.024	23.123	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.003	0.000	23.574	-0.540	-0.540	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.081	-0.046	24.489	0.207	0.207	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.003	0.002	24.531	0.307	0.307	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.885	-0.953	25.766	-21.696	-21.696	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.998	-0.984	19.685	-29.555	-29.555	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.034	0.010	20.796	-1.215	-1.215	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.040	-0.026	21.581	-0.545	-0.545	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.041	0.017	22.188	-0.440	-0.440	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.014	0.000	16.524	-0.835	-0.835	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.858	0.923	18.468	24.430	24.430	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.898	-0.946	20.575	-24.731	-24.731	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.033	-0.023	18.809	0.136	0.136	0.000	0.000	0.000	0.000
49	A	52	LEU	0	0.002	0.000	14.960	-0.597	-0.597	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.879	0.914	17.816	23.244	23.244	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.033	-0.011	20.586	0.631	0.631	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.008	0.001	14.651	0.097	0.097	0.000	0.000	0.000	0.000
53	A	56	LEU	0	0.021	0.010	17.052	0.296	0.296	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.778	-0.886	20.063	-23.025	-23.025	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.045	-0.015	20.707	0.851	0.851	0.000	0.000	0.000	0.000
56	A	59	CYS	0	-0.069	-0.029	18.980	-0.822	-0.822	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.856	-0.908	21.549	-21.655	-21.655	0.000	0.000	0.000	0.000
58	A	61	ASN	0	0.003	-0.007	24.594	0.652	0.652	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.793	-0.878	27.795	-19.030	-19.030	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.997	-0.979	25.895	-22.888	-22.888	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.072	-0.031	22.697	-0.136	-0.136	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.015	-0.006	25.909	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.020	0.008	28.168	0.398	0.398	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.022	-0.052	31.930	0.218	0.218	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.031	-0.016	34.379	0.543	0.543	0.000	0.000	0.000	0.000
66	A	69	GLY	0	-0.016	-0.005	36.757	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.052	-0.011	32.854	0.150	0.150	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.867	0.933	37.169	14.802	14.802	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.034	-0.029	32.600	-0.397	-0.397	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.833	-0.887	36.528	-14.478	-14.478	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.846	-0.913	35.564	-18.001	-18.001	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.053	-0.034	37.707	0.575	0.575	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.881	-0.935	37.986	-15.757	-15.757	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.074	-0.031	34.817	0.355	0.355	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.014	0.007	39.614	-0.260	-0.260	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.063	-0.046	36.383	0.029	0.029	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.904	-0.944	39.331	-13.746	-13.746	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.078	-0.053	38.897	-0.397	-0.397	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.828	-0.913	37.567	-15.745	-15.745	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.002	0.006	41.067	0.201	0.201	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.027	-0.013	36.108	0.327	0.327	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.024	-0.017	38.873	0.087	0.087	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.021	0.008	34.725	-0.471	-0.471	0.000	0.000	0.000	0.000
84	A	87	LYS	1	0.879	0.931	34.140	17.097	17.097	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.025	-0.012	33.880	-0.476	-0.476	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.069	0.047	28.993	0.449	0.449	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.070	-0.069	32.922	-0.552	-0.552	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.009	-0.002	30.445	0.094	0.094	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.805	0.904	34.514	14.844	14.844	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.046	0.016	36.135	0.063	0.063	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.951	-0.961	38.609	-14.329	-14.329	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.059	-0.047	41.582	0.236	0.236	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.003	-0.012	43.937	-0.074	-0.074	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.912	-0.925	43.583	-13.684	-13.684	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.886	0.943	43.656	13.165	13.165	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.027	-0.004	38.631	0.007	0.007	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.012	0.009	37.191	0.099	0.099	0.000	0.000	0.000	0.000
98	A	101	CYS	0	-0.019	-0.016	35.676	-0.378	-0.378	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.015	-0.002	28.937	-0.128	-0.128	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.011	-0.023	31.881	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.042	-0.051	22.137	-0.344	-0.344	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.016	0.007	25.641	0.268	0.268	0.000	0.000	0.000	0.000
103	A	106	HIS	1	0.820	0.907	22.917	23.057	23.057	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.021	0.008	19.263	0.255	0.255	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.038	0.024	18.283	0.818	0.818	0.000	0.000	0.000	0.000
106	A	109	GLY	0	-0.002	-0.002	18.544	0.445	0.445	0.000	0.000	0.000	0.000
107	A	110	MET	0	0.002	0.026	19.119	0.036	0.036	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.009	0.015	20.739	0.949	0.949	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.030	-0.018	19.964	0.081	0.081	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.017	0.007	17.993	0.053	0.053	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.008	-0.023	22.618	1.083	1.083	0.000	0.000	0.000	0.000
112	A	115	CYS	0	-0.067	-0.037	24.848	-0.553	-0.553	0.000	0.000	0.000	0.000
113	A	116	TYR	0	-0.059	-0.055	26.835	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	117	TYR	0	-0.023	-0.004	21.965	0.528	0.528	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.034	0.008	24.895	0.162	0.162	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.033	-0.030	19.566	1.079	1.079	0.000	0.000	0.000	0.000
117	A	120	TYR	0	-0.033	-0.039	19.722	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.927	0.964	24.176	20.530	20.530	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.009	0.003	23.936	0.699	0.699	0.000	0.000	0.000	0.000
120	A	123	TRP	0	-0.014	-0.019	22.518	0.388	0.388	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.048	0.014	24.666	0.483	0.483	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.820	0.884	28.127	21.498	21.498	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.021	-0.007	24.182	0.480	0.480	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.008	0.004	25.449	0.542	0.542	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.039	0.025	28.866	0.516	0.516	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.056	-0.036	30.326	0.618	0.618	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.047	-0.023	29.066	0.446	0.446	0.000	0.000	0.000	0.000
128	A	131	GLY	0	-0.031	-0.008	33.193	0.442	0.442	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.049	-0.031	32.298	0.314	0.314	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.018	0.013	35.224	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.006	-0.005	29.689	-0.355	-0.355	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.004	0.009	32.906	0.178	0.178	0.000	0.000	0.000	0.000
133	A	136	MET	0	-0.038	-0.007	26.070	-0.294	-0.294	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.012	0.013	29.531	0.438	0.438	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.706	-0.824	28.269	-22.319	-22.319	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.028	-0.018	24.820	0.750	0.750	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.732	0.830	29.772	16.696	16.696	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.082	-0.036	25.309	-0.183	-0.183	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.028	0.009	25.154	0.462	0.462	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.041	-0.004	21.907	0.352	0.352	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.006	-0.010	22.890	0.344	0.344	0.000	0.000	0.000	0.000
142	A	145	PRO	0	0.015	-0.001	25.939	-0.210	-0.210	0.000	0.000	0.000	0.000
143	A	146	SER	0	0.003	0.019	26.846	-0.625	-0.625	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.050	-0.036	28.296	0.270	0.270	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.072	-0.025	31.152	0.813	0.813	0.000	0.000	0.000	0.000
146	A	149	PRO	0	-0.020	-0.021	31.519	-0.519	-0.519	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.881	-0.934	33.167	-16.943	-16.943	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.021	-0.003	28.322	-0.350	-0.350	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.011	-0.016	30.293	0.456	0.456	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.003	0.013	28.790	-0.578	-0.578	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.044	-0.037	28.219	0.482	0.482	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.007	-0.016	30.064	0.286	0.286	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.009	0.007	31.884	0.091	0.091	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.083	0.037	29.231	0.242	0.242	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.012	0.007	29.609	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	ASN	0	0.052	0.025	31.060	0.232	0.232	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.724	-0.797	32.380	-17.370	-17.370	0.000	0.000	0.000	0.000
158	A	161	CYS	0	-0.035	-0.012	29.625	0.090	0.090	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.022	0.004	32.310	0.243	0.243	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.015	-0.008	35.162	0.614	0.614	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.056	0.023	35.538	0.388	0.388	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.015	-0.005	34.645	0.250	0.250	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.872	0.927	36.549	15.557	15.557	0.000	0.000	0.000	0.000
164	A	167	TRP	0	0.004	0.023	39.066	0.365	0.365	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.032	0.003	36.303	0.272	0.272	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.004	0.002	39.589	0.284	0.284	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.085	-0.061	41.614	0.357	0.357	0.000	0.000	0.000	0.000
168	A	171	HIS	1	0.836	0.917	42.461	14.199	14.199	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.038	0.028	42.720	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.921	-0.966	43.752	-12.865	-12.865	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.991	-0.993	45.413	-13.404	-13.404	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.015	0.020	39.584	-0.085	-0.085	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.036	0.036	41.984	-0.285	-0.285	0.000	0.000	0.000	0.000
174	A	177	ILE	0	-0.006	-0.011	38.496	-0.260	-0.260	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.802	-0.895	41.245	-13.578	-13.578	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.052	0.012	41.220	-0.296	-0.296	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.092	-0.045	42.274	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	181	ARG	1	0.790	0.868	38.686	14.793	14.793	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.068	0.048	35.603	-0.223	-0.223	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.027	-0.001	30.310	0.056	0.056	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.017	0.018	28.845	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.021	-0.018	26.353	-0.242	-0.242	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.101	0.052	23.960	0.393	0.393	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.732	-0.819	18.075	-28.043	-28.043	0.000	0.000	0.000	0.000
185	A	188	SER	0	0.032	-0.003	15.368	0.855	0.855	0.000	0.000	0.000	0.000
186	A	189	GLY	0	-0.011	-0.029	17.787	0.980	0.980	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.078	0.041	20.403	1.180	1.180	0.000	0.000	0.000	0.000
188	A	191	GLY	0	-0.020	0.000	21.173	1.148	1.148	0.000	0.000	0.000	0.000
189	A	192	ASN	0	-0.076	-0.053	21.575	1.654	1.654	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.082	0.020	23.238	0.954	0.954	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.051	-0.027	25.413	1.122	1.122	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.022	-0.014	23.871	0.818	0.818	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.030	0.025	27.297	0.772	0.772	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.002	-0.002	29.135	0.773	0.773	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.019	0.006	30.791	0.667	0.667	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.018	-0.007	29.600	0.635	0.635	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.887	0.944	33.136	17.431	17.431	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.011	-0.008	34.668	0.549	0.549	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.776	0.883	35.235	16.962	16.962	0.000	0.000	0.000	0.000
200	A	203	GLN	0	-0.060	-0.019	36.177	0.539	0.539	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.867	-0.929	38.879	-15.005	-15.005	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.016	-0.001	41.124	0.357	0.357	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.033	-0.017	40.107	0.297	0.297	0.000	0.000	0.000	0.000
204	A	207	GLN	0	0.032	-0.008	36.539	-0.597	-0.597	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.931	-0.965	39.163	-14.125	-14.125	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.061	-0.022	39.457	0.154	0.154	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.041	-0.016	33.932	-0.260	-0.260	0.000	0.000	0.000	0.000
208	A	211	GLN	0	0.004	-0.003	36.860	0.182	0.182	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.008	-0.006	33.328	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.026	-0.001	28.724	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.007	-0.033	23.337	-0.435	-0.435	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.023	0.028	22.905	-0.309	-0.309	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.037	-0.033	19.281	-0.397	-0.397	0.000	0.000	0.000	0.000
214	A	217	CYS	0	-0.067	-0.007	14.772	0.579	0.579	0.000	0.000	0.000	0.000
215	A	218	PRO	0	0.006	0.009	16.595	-0.648	-0.648	0.000	0.000	0.000	0.000
216	A	219	TYR	0	0.041	0.017	15.339	-0.101	-0.101	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.014	-0.019	18.029	1.305	1.305	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.018	0.011	18.245	1.354	1.354	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.001	0.000	19.339	0.915	0.915	0.000	0.000	0.000	0.000
220	A	223	SER	0	-0.041	-0.013	18.353	0.574	0.574	0.000	0.000	0.000	0.000
221	A	224	TRP	0	-0.063	-0.031	13.735	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.022	0.013	13.233	-0.124	-0.124	0.000	0.000	0.000	0.000
223	A	226	SER	0	-0.005	-0.028	15.083	2.736	2.736	0.000	0.000	0.000	0.000
224	A	227	GLU	-1	-0.946	-0.972	17.353	-31.277	-31.277	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.946	-0.964	19.330	-27.215	-27.215	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.022	-0.014	15.766	-0.360	-0.360	0.000	0.000	0.000	0.000
227	A	230	PRO	0	0.063	0.046	14.475	-1.896	-1.896	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.021	-0.016	10.981	-2.134	-2.134	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.028	-0.012	10.128	-4.525	-4.525	0.000	0.000	0.000	0.000
230	A	233	THR	0	0.036	0.009	10.402	-1.402	-1.402	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.967	-0.992	8.391	-48.313	-48.313	0.000	0.000	0.000	0.000
232	A	235	ASN	0	-0.063	-0.044	5.911	-10.166	-10.166	0.000	0.000	0.000	0.000
233	A	236	ASN	0	0.006	0.000	5.753	-2.508	-2.508	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.014	0.004	6.418	2.983	2.983	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.845	-0.921	6.789	-59.580	-59.580	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.006	-0.014	8.917	4.011	4.011	0.000	0.000	0.000	0.000
240	A	243	HIS	0	-0.081	-0.033	11.109	2.684	2.684	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.022	-0.005	13.312	2.221	2.221	0.000	0.000	0.000	0.000
242	A	245	ASN	0	0.028	0.001	16.527	-0.526	-0.526	0.000	0.000	0.000	0.000
243	A	246	GLN	0	0.011	0.003	16.771	2.081	2.081	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.009	0.012	18.292	0.841	0.841	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.038	0.008	19.240	1.121	1.121	0.000	0.000	0.000	0.000
246	A	249	MET	0	-0.032	0.000	22.382	1.338	1.338	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.031	0.002	22.515	0.958	0.958	0.000	0.000	0.000	0.000
248	A	251	TYR	0	-0.057	-0.033	23.413	0.909	0.909	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.039	0.003	25.223	0.978	0.978	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.014	0.013	24.850	-0.265	-0.265	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.814	-0.916	27.528	-19.156	-19.156	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.018	-0.014	28.752	0.382	0.382	0.000	0.000	0.000	0.000
253	A	256	TYR	0	-0.061	-0.036	22.362	0.296	0.296	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.928	-0.970	27.103	-19.494	-19.494	0.000	0.000	0.000	0.000
255	A	258	MET	0	-0.115	-0.057	29.679	0.478	0.478	0.000	0.000	0.000	0.000
256	A	259	ARG	1	0.890	0.947	27.138	21.054	21.054	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.740	-0.843	29.662	-18.361	-18.361	0.000	0.000	0.000	0.000
258	A	261	PRO	0	-0.016	-0.005	28.207	-0.767	-0.767	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.038	-0.034	28.392	-0.328	-0.328	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.024	0.000	27.151	-0.218	-0.218	0.000	0.000	0.000	0.000
261	A	264	TRP	0	0.018	0.004	19.965	-1.394	-1.394	0.000	0.000	0.000	0.000
262	A	265	PRO	0	0.040	0.021	23.834	0.202	0.202	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.025	-0.011	22.863	0.310	0.310	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.046	-0.021	23.783	0.127	0.127	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.054	-0.007	27.096	0.766	0.766	0.000	0.000	0.000	0.000
266	A	269	THR	0	-0.039	-0.049	28.968	-0.138	-0.138	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.815	-0.925	31.784	-18.412	-18.412	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.931	-0.963	33.364	-15.003	-15.003	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.806	-0.873	32.296	-17.574	-17.574	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.018	-0.015	29.699	0.112	0.112	0.000	0.000	0.000	0.000
271	A	274	SER	0	0.003	0.019	33.164	0.114	0.114	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.006	0.004	36.634	0.199	0.199	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.020	-0.005	30.756	0.176	0.176	0.000	0.000	0.000	0.000
274	A	277	VAL	0	0.013	0.018	33.587	0.129	0.129	0.000	0.000	0.000	0.000
275	A	278	PRO	0	-0.012	-0.012	33.281	-0.543	-0.543	0.000	0.000	0.000	0.000
276	A	279	THR	0	0.004	0.007	27.450	-0.254	-0.254	0.000	0.000	0.000	0.000
277	A	280	PHE	0	-0.042	-0.027	25.099	0.044	0.044	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.011	0.012	20.960	-0.350	-0.350	0.000	0.000	0.000	0.000
279	A	282	SER	0	0.026	0.018	19.669	0.221	0.221	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.009	0.000	15.851	-0.668	-0.668	0.000	0.000	0.000	0.000
281	A	284	ASN	0	0.024	-0.003	12.506	1.061	1.061	0.000	0.000	0.000	0.000
282	A	285	GLU	-1	-0.826	-0.916	11.330	-42.856	-42.856	0.000	0.000	0.000	0.000
283	A	286	CYS	0	-0.067	-0.029	6.985	-1.261	-1.261	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.720	-0.868	7.481	-48.555	-48.555	0.000	0.000	0.000	0.000
285	A	288	PRO	0	0.022	0.014	7.618	2.617	2.617	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.024	0.022	10.139	2.769	2.769	0.000	0.000	0.000	0.000
287	A	290	ARG	1	0.760	0.870	11.581	43.123	43.123	0.000	0.000	0.000	0.000
288	A	291	ASP	-1	-0.736	-0.852	14.568	-33.477	-33.477	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.719	-0.848	16.446	-30.228	-30.228	0.000	0.000	0.000	0.000
290	A	293	GLY	0	0.046	0.024	17.818	1.703	1.703	0.000	0.000	0.000	0.000
291	A	294	ILE	0	-0.036	-0.024	17.641	1.803	1.803	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.034	-0.032	20.412	1.832	1.832	0.000	0.000	0.000	0.000
293	A	296	PHE	0	0.058	0.035	22.334	1.212	1.212	0.000	0.000	0.000	0.000
294	A	297	TYR	0	0.002	-0.005	23.559	0.926	0.926	0.000	0.000	0.000	0.000
295	A	298	ARG	1	0.894	0.935	21.273	26.364	26.364	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.025	0.005	26.611	0.759	0.759	0.000	0.000	0.000	0.000
297	A	300	LEU	0	0.016	0.003	27.155	0.808	0.808	0.000	0.000	0.000	0.000
298	A	301	LEU	0	-0.056	-0.021	28.386	0.676	0.676	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.778	0.885	27.617	20.523	20.523	0.000	0.000	0.000	0.000
300	A	303	ALA	0	0.020	0.021	32.722	0.527	0.527	0.000	0.000	0.000	0.000
301	A	304	GLY	0	-0.028	-0.007	34.629	0.412	0.412	0.000	0.000	0.000	0.000
302	A	305	VAL	0	-0.003	0.009	32.418	0.318	0.318	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.038	-0.020	33.513	-0.165	-0.165	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.008	0.007	28.769	-0.243	-0.243	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.893	0.946	28.122	18.924	18.924	0.000	0.000	0.000	0.000
306	A	309	CYS	0	-0.030	-0.015	22.079	-0.715	-0.715	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.803	0.897	21.131	26.783	26.783	0.000	0.000	0.000	0.000
308	A	311	GLN	0	0.040	0.005	15.135	-2.433	-2.433	0.000	0.000	0.000	0.000
309	A	312	VAL	0	0.005	0.010	16.258	0.749	0.749	0.000	0.000	0.000	0.000
310	A	313	MET	0	-0.028	-0.015	14.981	-2.278	-2.278	0.000	0.000	0.000	0.000
311	A	314	GLY	0	0.055	0.027	12.151	0.870	0.870	0.000	0.000	0.000	0.000
312	A	315	THR	0	-0.061	-0.034	11.842	-1.655	-1.655	0.000	0.000	0.000	0.000
313	A	316	ILE	0	0.027	0.015	7.122	-2.105	-2.105	0.000	0.000	0.000	0.000
314	A	317	HIS	0	-0.031	-0.010	9.256	5.442	5.442	0.000	0.000	0.000	0.000
315	A	318	GLY	0	0.059	0.021	11.224	-0.291	-0.291	0.000	0.000	0.000	0.000
316	A	319	THR	0	0.003	-0.026	12.400	0.084	0.084	0.000	0.000	0.000	0.000
317	A	320	GLU	-1	-0.795	-0.864	14.315	-31.704	-31.704	0.000	0.000	0.000	0.000
318	A	321	ILE	0	-0.011	0.016	16.258	1.638	1.638	0.000	0.000	0.000	0.000
319	A	322	PHE	0	0.021	0.006	12.842	0.456	0.456	0.000	0.000	0.000	0.000
320	A	323	PRO	0	0.001	0.005	17.422	-0.964	-0.964	0.000	0.000	0.000	0.000
321	A	324	ILE	0	0.002	-0.005	17.430	0.600	0.600	0.000	0.000	0.000	0.000
322	A	325	ALA	0	-0.027	0.000	14.796	-0.330	-0.330	0.000	0.000	0.000	0.000
323	A	326	CYS	0	-0.033	-0.021	16.117	-0.796	-0.796	0.000	0.000	0.000	0.000
324	A	327	PRO	0	0.077	0.036	18.551	0.902	0.902	0.000	0.000	0.000	0.000
325	A	328	ASP	-1	-0.880	-0.926	20.930	-28.084	-28.084	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.026	0.011	17.567	0.848	0.848	0.000	0.000	0.000	0.000
327	A	330	SER	0	0.003	-0.014	20.374	0.163	0.163	0.000	0.000	0.000	0.000
328	A	331	ARG	1	0.960	0.975	21.698	24.387	24.387	0.000	0.000	0.000	0.000
329	A	332	ASP	-1	-0.897	-0.925	23.011	-23.712	-23.712	0.000	0.000	0.000	0.000
330	A	333	THR	0	-0.017	-0.042	20.132	0.919	0.919	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.012	0.015	23.385	0.706	0.706	0.000	0.000	0.000	0.000
332	A	335	ALA	0	0.027	0.022	26.084	0.855	0.855	0.000	0.000	0.000	0.000
333	A	336	SER	0	-0.073	-0.018	25.632	0.614	0.614	0.000	0.000	0.000	0.000
334	A	337	ILE	0	0.009	-0.002	24.022	0.621	0.621	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.016	0.001	28.173	0.739	0.739	0.000	0.000	0.000	0.000
336	A	339	ASN	0	-0.055	-0.026	31.137	0.907	0.907	0.000	0.000	0.000	0.000
337	A	340	PHE	0	-0.019	-0.020	30.380	0.526	0.526	0.000	0.000	0.000	0.000
338	A	341	CYS	0	-0.042	0.007	32.224	0.522	0.522	0.000	0.000	0.000	0.000
339	A	342	LYS	1	0.860	0.915	33.898	17.634	17.634	0.000	0.000	0.000	0.000
340	A	343	GLY	0	-0.019	-0.010	36.062	0.639	0.639	0.000	0.000	0.000	0.000
341	A	344	GLY	-1	-0.966	-0.954	34.231	-16.911	-16.911	0.000	0.000	0.000	0.000

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