FMO DATABASE

FMODB ID: 65MRZ

Calculation Name: 1STZ-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1STZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZV5

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4776601.010153
FMO2-HF: Nuclear repulsion	4647398.131918
FMO2-HF: Total energy	-129202.878235
FMO2-MP2: Total energy	-129585.65118

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:14:LYS)

Summations of interaction energy for fragment #1(A:14: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.
145.985	148.858	0.085	-1.106	-1.851	-0.004

Interaction energy analysis for fragmet #1(A:14:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.855 / q_NPA : 1.916

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	16	ASN	0	0.013	0.001	3.657	-7.513	-5.786	0.002	-0.786	-0.943	-0.003
7	A	20	ARG	1	0.967	0.993	2.726	91.718	92.416	0.084	-0.203	-0.579	-0.001
48	A	61	LYS	1	0.901	0.947	3.921	91.628	91.894	-0.001	-0.083	-0.182	0.000
52	A	65	LEU	0	-0.049	-0.023	4.063	-4.871	-4.689	0.000	-0.034	-0.147	0.000
4	A	17	ASP	-1	-0.780	-0.896	6.468	-60.256	-60.256	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.793	0.878	8.810	47.169	47.169	0.000	0.000	0.000	0.000
6	A	19	GLN	0	0.016	0.005	6.419	-9.482	-9.482	0.000	0.000	0.000	0.000
8	A	21	LYS	1	0.987	0.997	9.196	40.023	40.023	0.000	0.000	0.000	0.000
9	A	22	VAL	0	0.014	0.013	12.380	2.600	2.600	0.000	0.000	0.000	0.000
10	A	23	LEU	0	-0.016	-0.008	9.074	2.143	2.143	0.000	0.000	0.000	0.000
11	A	24	TYR	0	0.050	0.024	12.711	3.106	3.106	0.000	0.000	0.000	0.000
12	A	25	CYS	0	-0.022	-0.011	14.559	2.669	2.669	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.017	-0.011	14.394	1.668	1.668	0.000	0.000	0.000	0.000
14	A	27	VAL	0	-0.005	-0.008	15.167	1.593	1.593	0.000	0.000	0.000	0.000
15	A	28	ARG	1	0.948	0.975	17.949	30.902	30.902	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.793	-0.877	20.403	-23.315	-23.315	0.000	0.000	0.000	0.000
17	A	30	TYR	0	-0.032	-0.027	20.604	1.280	1.280	0.000	0.000	0.000	0.000
18	A	31	ILE	0	-0.006	-0.001	19.861	0.931	0.931	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.857	-0.900	23.785	-21.160	-21.160	0.000	0.000	0.000	0.000
20	A	33	ASN	0	-0.037	-0.048	25.891	1.448	1.448	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.869	0.951	25.470	22.801	22.801	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.974	0.983	25.626	20.786	20.786	0.000	0.000	0.000	0.000
23	A	36	PRO	0	-0.027	-0.018	22.418	-0.862	-0.862	0.000	0.000	0.000	0.000
24	A	37	VAL	0	0.032	0.034	19.533	0.774	0.774	0.000	0.000	0.000	0.000
25	A	38	SER	0	0.026	0.004	20.023	-1.241	-1.241	0.000	0.000	0.000	0.000
26	A	39	SER	0	0.025	-0.028	19.028	-0.442	-0.442	0.000	0.000	0.000	0.000
27	A	40	GLN	0	0.032	0.049	20.119	-1.343	-1.343	0.000	0.000	0.000	0.000
28	A	41	ARG	1	0.897	0.936	22.722	23.621	23.621	0.000	0.000	0.000	0.000
29	A	42	VAL	0	-0.010	-0.013	17.542	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	43	LEU	0	-0.040	-0.007	19.841	-0.545	-0.545	0.000	0.000	0.000	0.000
31	A	44	GLU	-1	-0.887	-0.921	22.254	-21.957	-21.957	0.000	0.000	0.000	0.000
32	A	45	VAL	0	-0.055	-0.013	21.736	0.564	0.564	0.000	0.000	0.000	0.000
33	A	46	SER	0	-0.056	-0.055	19.838	-1.043	-1.043	0.000	0.000	0.000	0.000
34	A	47	ASN	0	0.036	0.015	21.495	0.574	0.574	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.040	-0.011	15.309	-1.183	-1.183	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.832	-0.926	17.469	-33.117	-33.117	0.000	0.000	0.000	0.000
37	A	50	PHE	0	0.012	-0.007	15.615	-0.763	-0.763	0.000	0.000	0.000	0.000
38	A	51	SER	0	0.062	0.040	19.250	0.261	0.261	0.000	0.000	0.000	0.000
39	A	52	SER	0	0.028	-0.011	18.983	-1.645	-1.645	0.000	0.000	0.000	0.000
40	A	53	ALA	0	0.025	0.003	19.066	-1.054	-1.054	0.000	0.000	0.000	0.000
41	A	54	THR	0	-0.005	0.003	14.476	-1.652	-1.652	0.000	0.000	0.000	0.000
42	A	55	ILE	0	0.023	0.019	14.440	-2.841	-2.841	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.972	0.976	14.965	26.359	26.359	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.021	-0.011	12.593	-1.160	-1.160	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.769	-0.836	10.330	-52.937	-52.937	0.000	0.000	0.000	0.000
46	A	59	MET	0	-0.001	-0.006	10.688	-2.994	-2.994	0.000	0.000	0.000	0.000
47	A	60	LYS	1	0.815	0.919	12.416	37.708	37.708	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.020	-0.025	7.764	-4.839	-4.839	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.785	-0.869	9.478	-34.630	-34.630	0.000	0.000	0.000	0.000
51	A	64	TYR	0	0.005	0.009	7.578	0.828	0.828	0.000	0.000	0.000	0.000
53	A	66	GLY	0	0.049	0.034	8.116	-2.081	-2.081	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.028	-0.016	5.035	0.361	0.361	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.028	-0.011	11.212	2.364	2.364	0.000	0.000	0.000	0.000
56	A	69	TYR	0	0.035	0.018	14.315	-1.272	-1.272	0.000	0.000	0.000	0.000
57	A	70	GLN	0	-0.006	-0.019	17.159	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	71	PRO	0	-0.041	-0.015	20.277	0.380	0.380	0.000	0.000	0.000	0.000
59	A	72	HIS	0	0.082	0.034	23.538	0.276	0.276	0.000	0.000	0.000	0.000
60	A	73	THR	0	0.038	0.015	24.847	-0.596	-0.596	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.066	-0.022	23.283	0.298	0.298	0.000	0.000	0.000	0.000
62	A	75	ALA	0	0.047	0.015	23.023	-0.966	-0.966	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.013	-0.003	21.303	-1.204	-1.204	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.761	0.875	16.705	30.934	30.934	0.000	0.000	0.000	0.000
65	A	78	ILE	0	0.054	0.042	19.034	0.565	0.565	0.000	0.000	0.000	0.000
66	A	79	PRO	0	-0.005	0.006	15.770	-1.655	-1.655	0.000	0.000	0.000	0.000
67	A	80	THR	0	0.012	-0.016	13.462	1.488	1.488	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.697	-0.848	15.841	-32.073	-32.073	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.813	0.915	7.355	63.590	63.590	0.000	0.000	0.000	0.000
70	A	83	GLY	0	-0.009	-0.007	11.563	-3.457	-3.457	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.011	-0.001	13.192	-0.705	-0.705	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.802	0.873	11.303	37.675	37.675	0.000	0.000	0.000	0.000
73	A	86	PHE	0	-0.028	-0.027	7.129	-2.016	-2.016	0.000	0.000	0.000	0.000
74	A	87	TYR	0	0.008	-0.010	10.786	0.008	0.008	0.000	0.000	0.000	0.000
75	A	88	TYR	0	-0.002	0.005	13.825	0.779	0.779	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.841	-0.924	9.926	-41.751	-41.751	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.980	-1.000	8.365	-56.760	-56.760	0.000	0.000	0.000	0.000
78	A	91	MET	0	-0.061	-0.014	12.208	1.982	1.982	0.000	0.000	0.000	0.000
79	A	92	LEU	0	0.030	0.022	14.569	1.648	1.648	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.905	0.955	8.399	52.461	52.461	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.049	0.015	14.228	1.300	1.300	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.032	-0.024	17.083	1.815	1.815	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.884	0.947	16.369	31.311	31.311	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.981	-0.971	17.187	-32.447	-32.447	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.052	-0.024	20.438	1.211	1.211	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.017	-0.012	23.649	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.871	-0.946	26.086	-20.654	-20.654	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.011	0.003	27.414	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.824	-0.900	29.402	-19.817	-19.817	0.000	0.000	0.000	0.000
90	A	103	LEU	0	0.041	0.009	31.359	0.393	0.393	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.004	0.002	33.873	0.519	0.519	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.003	-0.001	30.751	0.446	0.446	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.923	-0.961	33.609	-17.231	-17.231	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.132	-0.065	35.846	0.602	0.602	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.049	-0.025	36.575	0.445	0.445	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.935	0.962	38.439	13.651	13.651	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.083	0.046	41.196	0.099	0.099	0.000	0.000	0.000	0.000
98	A	111	MET	0	-0.019	-0.021	42.785	0.347	0.347	0.000	0.000	0.000	0.000
99	A	112	PRO	0	0.000	0.004	45.474	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.061	-0.025	45.310	0.291	0.291	0.000	0.000	0.000	0.000
101	A	114	ALA	0	0.056	0.025	46.774	-0.211	-0.211	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.853	-0.925	47.962	-12.669	-12.669	0.000	0.000	0.000	0.000
103	A	116	PRO	0	0.013	0.006	43.844	-0.252	-0.252	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.773	-0.857	43.202	-14.354	-14.354	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.921	0.965	43.953	12.863	12.863	0.000	0.000	0.000	0.000
106	A	119	VAL	0	0.021	0.009	40.223	-0.226	-0.226	0.000	0.000	0.000	0.000
107	A	120	LEU	0	0.001	0.004	38.166	-0.415	-0.415	0.000	0.000	0.000	0.000
108	A	121	PHE	0	0.019	0.005	39.480	-0.312	-0.312	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.039	-0.021	40.941	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.009	0.014	36.157	-0.282	-0.282	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.045	0.014	35.759	-0.465	-0.465	0.000	0.000	0.000	0.000
112	A	125	ASN	0	-0.027	-0.036	36.111	-0.371	-0.371	0.000	0.000	0.000	0.000
113	A	126	LEU	0	-0.030	-0.007	35.724	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	127	LEU	0	0.036	0.016	29.579	-0.358	-0.358	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.039	0.033	32.425	-0.503	-0.503	0.000	0.000	0.000	0.000
116	A	129	ARG	1	0.901	0.950	33.812	15.303	15.303	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.014	-0.001	32.219	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.059	-0.054	28.636	-0.636	-0.636	0.000	0.000	0.000	0.000
119	A	132	GLU	-1	-0.871	-0.910	29.541	-20.422	-20.422	0.000	0.000	0.000	0.000
120	A	133	GLY	0	-0.003	-0.005	30.637	-0.246	-0.246	0.000	0.000	0.000	0.000
121	A	134	TYR	0	-0.102	-0.058	31.513	0.423	0.423	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.017	-0.013	31.808	-0.670	-0.670	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.015	0.008	32.916	0.533	0.533	0.000	0.000	0.000	0.000
124	A	137	ILE	0	0.001	-0.003	33.425	-0.604	-0.604	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.811	-0.882	35.211	-16.467	-16.467	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.813	0.884	37.027	14.224	14.224	0.000	0.000	0.000	0.000
127	A	140	PRO	0	0.054	0.035	40.169	-0.124	-0.124	0.000	0.000	0.000	0.000
128	A	141	ASN	0	0.013	0.007	40.754	0.552	0.552	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.054	0.021	42.761	0.134	0.134	0.000	0.000	0.000	0.000
130	A	143	ARG	1	0.922	0.965	41.889	14.416	14.416	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.917	-0.961	43.910	-13.722	-13.722	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.070	0.045	45.550	0.148	0.148	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.872	0.925	47.845	12.083	12.083	0.000	0.000	0.000	0.000
134	A	147	ILE	0	0.019	0.021	51.114	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.010	0.003	50.728	0.245	0.245	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.913	0.944	54.858	10.585	10.585	0.000	0.000	0.000	0.000
137	A	150	VAL	0	0.010	0.016	56.838	-0.183	-0.183	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.077	-0.028	56.441	0.115	0.115	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.034	-0.025	61.265	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.052	0.032	61.047	0.153	0.153	0.000	0.000	0.000	0.000
141	A	154	PRO	0	-0.001	-0.010	65.044	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	155	VAL	0	-0.011	-0.006	64.210	0.045	0.045	0.000	0.000	0.000	0.000
143	A	156	SER	0	-0.028	-0.015	67.623	0.071	0.071	0.000	0.000	0.000	0.000
144	A	157	GLU	-1	-0.892	-0.940	70.949	-8.198	-8.198	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.880	-0.929	71.033	-8.663	-8.663	0.000	0.000	0.000	0.000
146	A	159	TYR	0	-0.072	-0.034	66.227	-0.169	-0.169	0.000	0.000	0.000	0.000
147	A	160	LEU	0	0.000	0.009	64.181	0.050	0.050	0.000	0.000	0.000	0.000
148	A	161	ILE	0	-0.017	-0.013	59.784	-0.118	-0.118	0.000	0.000	0.000	0.000
149	A	162	PHE	0	0.031	0.012	57.147	0.072	0.072	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.001	0.006	55.856	-0.183	-0.183	0.000	0.000	0.000	0.000
151	A	164	ILE	0	0.009	-0.003	52.083	0.175	0.175	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.033	-0.015	52.042	-0.115	-0.115	0.000	0.000	0.000	0.000
153	A	166	THR	0	0.006	0.007	47.462	0.129	0.129	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.859	-0.945	44.349	-13.655	-13.655	0.000	0.000	0.000	0.000
155	A	168	PHE	0	0.082	0.032	41.975	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.055	0.033	45.616	-0.117	-0.117	0.000	0.000	0.000	0.000
157	A	170	VAL	0	-0.025	-0.019	48.819	0.171	0.171	0.000	0.000	0.000	0.000
158	A	171	SER	0	-0.001	-0.018	49.325	-0.309	-0.309	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.844	0.919	50.679	12.363	12.363	0.000	0.000	0.000	0.000
160	A	173	VAL	0	0.007	0.019	53.445	0.242	0.242	0.000	0.000	0.000	0.000
161	A	174	THR	0	0.001	-0.006	55.648	-0.103	-0.103	0.000	0.000	0.000	0.000
162	A	175	PRO	0	-0.031	-0.016	58.375	0.170	0.170	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.014	-0.004	61.555	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	177	LYS	1	0.959	0.978	64.359	9.339	9.339	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.051	-0.029	67.736	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	179	GLN	0	-0.013	-0.019	70.822	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.870	-0.926	74.198	-7.907	-7.907	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.838	0.919	73.793	8.265	8.265	0.000	0.000	0.000	0.000
169	A	182	LEU	0	0.007	0.010	71.613	0.090	0.090	0.000	0.000	0.000	0.000
170	A	183	ASN	0	0.004	0.000	73.950	-0.100	-0.100	0.000	0.000	0.000	0.000
171	A	184	TRP	0	0.062	0.006	68.792	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	185	GLU	-1	-0.813	-0.890	68.827	-8.877	-8.877	0.000	0.000	0.000	0.000
173	A	186	GLU	-1	-0.927	-0.977	69.475	-8.453	-8.453	0.000	0.000	0.000	0.000
174	A	187	ILE	0	0.007	0.010	67.051	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	188	GLU	-1	-0.848	-0.916	64.009	-9.883	-9.883	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.841	0.927	65.027	8.662	8.662	0.000	0.000	0.000	0.000
177	A	190	GLN	0	0.015	0.009	66.196	-0.142	-0.142	0.000	0.000	0.000	0.000
178	A	191	LEU	0	0.026	0.001	62.428	-0.110	-0.110	0.000	0.000	0.000	0.000
179	A	192	ASN	0	-0.036	-0.041	61.005	-0.352	-0.352	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.027	-0.022	62.008	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.017	0.002	62.831	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.000	-0.005	57.838	-0.141	-0.141	0.000	0.000	0.000	0.000
183	A	196	ARG	1	0.887	0.954	57.316	10.108	10.108	0.000	0.000	0.000	0.000
184	A	197	GLY	0	-0.032	-0.009	54.987	0.090	0.090	0.000	0.000	0.000	0.000
185	A	198	ARG	1	0.860	0.928	54.617	10.634	10.634	0.000	0.000	0.000	0.000
186	A	199	THR	0	-0.020	-0.024	49.954	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	200	VAL	0	0.049	0.018	49.625	0.173	0.173	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.020	0.012	49.587	0.079	0.079	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.836	-0.895	50.385	-11.212	-11.212	0.000	0.000	0.000	0.000
190	A	203	VAL	0	-0.001	0.003	53.803	0.208	0.208	0.000	0.000	0.000	0.000
191	A	204	LEU	0	0.002	0.009	49.262	0.108	0.108	0.000	0.000	0.000	0.000
192	A	205	MET	0	-0.069	-0.019	50.526	0.049	0.049	0.000	0.000	0.000	0.000
193	A	206	GLY	0	0.045	0.028	54.142	0.124	0.124	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.804	0.880	53.547	11.654	11.654	0.000	0.000	0.000	0.000
195	A	208	ILE	0	-0.035	-0.012	57.502	0.113	0.113	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.861	-0.931	61.004	-9.757	-9.757	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.021	-0.015	63.847	0.063	0.063	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.002	0.006	60.064	0.143	0.143	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.858	0.899	61.263	10.242	10.242	0.000	0.000	0.000	0.000
200	A	213	GLY	0	-0.002	0.008	66.476	0.126	0.126	0.000	0.000	0.000	0.000
201	A	214	SER	0	-0.001	-0.005	68.614	0.124	0.124	0.000	0.000	0.000	0.000
202	A	215	GLY	0	0.020	0.005	68.160	-0.118	-0.118	0.000	0.000	0.000	0.000
203	A	216	PHE	0	0.056	0.020	65.722	-0.120	-0.120	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.005	0.003	64.935	-0.161	-0.161	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.966	0.984	63.365	9.103	9.103	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.004	0.019	61.989	-0.156	-0.156	0.000	0.000	0.000	0.000
207	A	220	ILE	0	0.054	0.027	60.024	-0.193	-0.193	0.000	0.000	0.000	0.000
208	A	221	GLU	-1	-0.859	-0.911	58.975	-10.542	-10.542	0.000	0.000	0.000	0.000
209	A	222	SER	0	-0.098	-0.063	57.641	-0.200	-0.200	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.041	0.033	56.544	-0.143	-0.143	0.000	0.000	0.000	0.000
211	A	224	ILE	0	-0.016	-0.025	53.983	-0.269	-0.269	0.000	0.000	0.000	0.000
212	A	225	GLY	0	-0.030	-0.029	53.013	-0.284	-0.284	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.863	-0.903	51.595	-11.974	-11.974	0.000	0.000	0.000	0.000
214	A	227	THR	0	-0.050	-0.045	49.624	-0.169	-0.169	0.000	0.000	0.000	0.000
215	A	228	VAL	0	-0.018	0.004	45.652	-0.071	-0.071	0.000	0.000	0.000	0.000
216	A	229	GLU	-1	-0.913	-0.948	43.266	-14.152	-14.152	0.000	0.000	0.000	0.000
217	A	230	ARG	1	0.754	0.865	38.825	15.466	15.466	0.000	0.000	0.000	0.000
218	A	231	TYR	0	0.018	-0.012	34.780	-0.410	-0.410	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.015	0.016	39.110	0.385	0.385	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.830	-0.906	37.705	-15.900	-15.900	0.000	0.000	0.000	0.000
221	A	234	ALA	0	0.019	0.007	37.217	0.395	0.395	0.000	0.000	0.000	0.000
222	A	235	GLY	0	0.047	0.015	36.456	-0.501	-0.501	0.000	0.000	0.000	0.000
223	A	236	LEU	0	0.002	0.009	36.554	-0.361	-0.361	0.000	0.000	0.000	0.000
224	A	237	GLU	-1	-0.915	-0.974	37.714	-15.078	-15.078	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.047	-0.029	34.244	0.295	0.295	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.011	-0.012	31.893	-0.362	-0.362	0.000	0.000	0.000	0.000
227	A	240	LEU	0	-0.016	-0.008	34.687	-0.109	-0.109	0.000	0.000	0.000	0.000
228	A	241	LYS	1	0.876	0.953	36.331	15.844	15.844	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.833	-0.888	30.023	-21.140	-21.140	0.000	0.000	0.000	0.000
230	A	243	GLU	-1	-0.928	-0.963	32.946	-18.833	-18.833	0.000	0.000	0.000	0.000
231	A	244	THR	0	-0.069	-0.033	27.746	-0.606	-0.606	0.000	0.000	0.000	0.000
232	A	245	LEU	0	-0.069	-0.024	29.131	-0.701	-0.701	0.000	0.000	0.000	0.000
233	A	246	THR	0	0.009	-0.020	32.018	0.599	0.599	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.049	0.003	34.960	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.828	-0.904	35.332	-16.069	-16.069	0.000	0.000	0.000	0.000
236	A	249	ASP	-1	-0.825	-0.878	30.974	-20.396	-20.396	0.000	0.000	0.000	0.000
237	A	250	ILE	0	0.022	0.005	33.283	-0.129	-0.129	0.000	0.000	0.000	0.000
238	A	251	ARG	1	0.872	0.933	35.600	15.528	15.528	0.000	0.000	0.000	0.000
239	A	252	ASN	0	0.019	0.004	32.477	0.503	0.503	0.000	0.000	0.000	0.000
240	A	253	LEU	0	-0.021	-0.003	30.792	0.002	0.002	0.000	0.000	0.000	0.000
241	A	254	LEU	0	0.028	0.003	33.709	0.055	0.055	0.000	0.000	0.000	0.000
242	A	255	GLU	-1	-0.946	-0.965	36.960	-15.000	-15.000	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.894	-0.960	32.232	-18.518	-18.518	0.000	0.000	0.000	0.000
244	A	257	VAL	0	-0.021	-0.006	33.363	-0.158	-0.158	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.891	0.952	35.065	15.615	15.615	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.815	-0.887	34.561	-17.600	-17.600	0.000	0.000	0.000	0.000
247	A	260	GLN	0	0.035	0.004	34.197	-0.292	-0.292	0.000	0.000	0.000	0.000
248	A	261	LYS	1	0.952	0.983	33.643	16.611	16.611	0.000	0.000	0.000	0.000
249	A	262	PHE	0	-0.025	-0.010	27.369	-0.711	-0.711	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.045	0.032	29.492	-0.855	-0.855	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.884	-0.940	29.425	-18.143	-18.143	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.103	-0.058	27.417	-0.665	-0.665	0.000	0.000	0.000	0.000
253	A	266	LEU	0	-0.049	-0.017	25.056	-1.203	-1.203	0.000	0.000	0.000	0.000
254	A	267	VAL	0	-0.012	0.009	24.208	-1.132	-1.132	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.004	0.008	22.534	0.117	0.117	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-0.974	-0.990	20.949	-25.438	-25.438	0.000	0.000	0.000	0.000
257	A	270	GLY	0	0.000	0.001	22.005	-0.872	-0.872	0.000	0.000	0.000	0.000
258	A	271	ILE	0	-0.016	0.000	22.182	0.301	0.301	0.000	0.000	0.000	0.000
259	A	272	THR	0	-0.028	-0.008	19.460	-1.322	-1.322	0.000	0.000	0.000	0.000
260	A	273	VAL	0	0.000	0.006	17.668	0.958	0.958	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.846	0.922	18.812	25.361	25.361	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.036	-0.002	16.379	1.255	1.255	0.000	0.000	0.000	0.000
263	A	276	GLY	0	0.056	0.021	19.299	-1.148	-1.148	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.894	0.946	13.403	38.512	38.512	0.000	0.000	0.000	0.000
265	A	278	GLU	-1	-0.876	-0.904	15.343	-35.848	-35.848	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.007	0.012	19.596	0.449	0.449	0.000	0.000	0.000	0.000
267	A	280	GLY	0	0.002	0.011	22.786	0.845	0.845	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.809	0.890	24.226	19.940	19.940	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.859	0.901	23.283	25.734	25.734	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.918	0.960	27.347	17.903	17.903	0.000	0.000	0.000	0.000
271	A	284	LEU	0	0.048	0.037	27.473	0.400	0.400	0.000	0.000	0.000	0.000
272	A	285	GLU	-1	-0.823	-0.898	23.076	-26.891	-26.891	0.000	0.000	0.000	0.000
273	A	286	LYS	1	0.790	0.880	23.958	19.912	19.912	0.000	0.000	0.000	0.000
274	A	287	PHE	0	0.028	0.019	25.937	-0.120	-0.120	0.000	0.000	0.000	0.000
275	A	288	ALA	0	-0.027	-0.019	22.165	-1.453	-1.453	0.000	0.000	0.000	0.000
276	A	289	VAL	0	0.002	0.000	23.148	1.116	1.116	0.000	0.000	0.000	0.000
277	A	290	PHE	0	0.009	0.012	20.866	-1.421	-1.421	0.000	0.000	0.000	0.000
278	A	291	SER	0	0.007	-0.001	23.849	1.136	1.136	0.000	0.000	0.000	0.000
279	A	292	GLY	0	0.060	0.018	24.714	-0.948	-0.948	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.910	0.964	27.129	21.323	21.323	0.000	0.000	0.000	0.000
281	A	294	TYR	0	-0.005	-0.006	30.460	-0.224	-0.224	0.000	0.000	0.000	0.000
282	A	295	PHE	0	0.006	-0.012	29.764	0.052	0.052	0.000	0.000	0.000	0.000
283	A	296	LYS	1	0.944	0.985	35.083	15.004	15.004	0.000	0.000	0.000	0.000
284	A	297	GLY	0	0.008	-0.006	36.696	0.245	0.245	0.000	0.000	0.000	0.000
285	A	298	GLU	-1	-0.895	-0.957	32.879	-18.249	-18.249	0.000	0.000	0.000	0.000
286	A	299	SER	0	-0.083	-0.036	34.293	-0.132	-0.132	0.000	0.000	0.000	0.000
287	A	300	PRO	0	-0.031	-0.004	32.596	0.116	0.116	0.000	0.000	0.000	0.000
288	A	301	ILE	0	-0.053	-0.032	34.698	0.436	0.436	0.000	0.000	0.000	0.000
289	A	302	GLY	0	0.010	0.010	35.384	0.387	0.387	0.000	0.000	0.000	0.000
290	A	303	SER	0	-0.022	-0.021	30.889	-0.645	-0.645	0.000	0.000	0.000	0.000
291	A	304	VAL	0	-0.029	-0.017	30.559	0.589	0.589	0.000	0.000	0.000	0.000
292	A	305	TYR	0	-0.008	-0.032	28.199	-0.678	-0.678	0.000	0.000	0.000	0.000
293	A	306	LEU	0	-0.016	0.005	26.781	0.647	0.647	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.011	0.008	27.158	-1.112	-1.112	0.000	0.000	0.000	0.000
295	A	308	THR	0	0.053	0.017	25.545	0.641	0.641	0.000	0.000	0.000	0.000
296	A	309	SER	0	0.062	0.022	26.743	-0.855	-0.855	0.000	0.000	0.000	0.000
297	A	310	LYS	1	0.772	0.874	20.924	27.651	27.651	0.000	0.000	0.000	0.000
298	A	311	VAL	0	-0.035	-0.019	21.849	-1.677	-1.677	0.000	0.000	0.000	0.000
299	A	312	THR	0	0.067	0.042	23.089	1.062	1.062	0.000	0.000	0.000	0.000
300	A	313	LYS	1	0.881	0.926	22.689	20.842	20.842	0.000	0.000	0.000	0.000
301	A	314	TYR	0	-0.012	-0.032	19.548	0.214	0.214	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.859	-0.900	20.511	-26.591	-26.591	0.000	0.000	0.000	0.000
303	A	316	ARG	1	0.841	0.902	21.694	21.533	21.533	0.000	0.000	0.000	0.000
304	A	317	ASN	0	-0.005	-0.015	23.966	1.155	1.155	0.000	0.000	0.000	0.000
305	A	318	HIS	0	0.010	-0.005	20.967	-0.226	-0.226	0.000	0.000	0.000	0.000
306	A	319	ARG	1	0.834	0.903	23.296	23.452	23.452	0.000	0.000	0.000	0.000
307	A	320	VAL	0	0.013	0.007	25.483	0.656	0.656	0.000	0.000	0.000	0.000
308	A	321	PHE	0	-0.025	-0.007	25.816	0.643	0.643	0.000	0.000	0.000	0.000
309	A	322	GLU	-1	-0.870	-0.937	23.688	-24.036	-24.036	0.000	0.000	0.000	0.000
310	A	323	TYR	0	0.024	0.019	27.051	0.816	0.816	0.000	0.000	0.000	0.000
311	A	324	ILE	0	-0.004	-0.015	30.203	0.663	0.663	0.000	0.000	0.000	0.000
312	A	325	LEU	0	0.021	0.010	27.603	0.547	0.547	0.000	0.000	0.000	0.000
313	A	326	ASN	0	0.006	0.011	27.755	0.539	0.539	0.000	0.000	0.000	0.000
314	A	327	ARG	1	0.780	0.873	31.795	17.673	17.673	0.000	0.000	0.000	0.000
315	A	328	LEU	0	-0.029	-0.009	34.159	0.548	0.548	0.000	0.000	0.000	0.000
316	A	329	SER	0	0.032	-0.001	32.690	0.429	0.429	0.000	0.000	0.000	0.000
317	A	330	GLU	-1	-0.811	-0.860	35.267	-16.412	-16.412	0.000	0.000	0.000	0.000
318	A	331	TYR	0	-0.053	-0.010	37.440	0.408	0.408	0.000	0.000	0.000	0.000
319	A	332	PHE	0	-0.013	-0.019	38.162	0.387	0.387	0.000	0.000	0.000	0.000
320	A	333	THR	0	-0.008	-0.010	37.048	0.114	0.114	0.000	0.000	0.000	0.000
321	A	334	SER	0	-0.080	-0.047	39.642	0.268	0.268	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.109	-0.047	42.478	0.464	0.464	0.000	0.000	0.000	0.000
323	A	336	SER	-1	-0.962	-0.969	43.199	-13.274	-13.274	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LYS)