FMO DATABASE

FMODB ID: LGZG9

Calculation Name: 3DP7-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DP7

Chain ID: A

ChEMBL ID:

UniProt ID: A6KZ44

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	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5498747.005878
FMO2-HF: Nuclear repulsion	5357922.787959
FMO2-HF: Total energy	-140824.217919
FMO2-MP2: Total energy	-141231.98072

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:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-124.442	-122.534	10.007	-4.358	-7.557	-0.065

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.922

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	7	LYS	1	0.889	0.937	2.410	73.465	74.823	0.246	0.880	-2.484	0.000
4	A	8	GLU	0	0.034	0.026	3.372	2.975	3.845	0.027	-0.209	-0.688	0.001
292	A	296	GLU	-1	-0.784	-0.904	1.974	-103.797	-104.335	9.736	-4.989	-4.210	-0.066
293	A	297	THR	0	0.042	0.011	4.418	1.170	1.225	-0.001	-0.009	-0.045	0.000
295	A	299	SER	0	0.010	0.005	4.235	-2.036	-1.873	-0.001	-0.031	-0.130	0.000
5	A	9	GLN	0	0.051	0.027	7.281	0.467	0.467	0.000	0.000	0.000	0.000
6	A	10	CYS	0	-0.054	-0.038	7.693	-3.350	-3.350	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.016	0.028	10.181	0.407	0.407	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.030	0.008	14.052	0.422	0.422	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.011	-0.007	17.046	-0.275	-0.275	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.852	-0.918	16.749	-18.193	-18.193	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.033	0.008	16.570	-0.115	-0.115	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.034	-0.015	17.637	0.149	0.149	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.814	0.887	19.671	15.247	15.247	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.057	0.037	12.796	0.231	0.231	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.008	-0.003	17.316	0.003	0.003	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.005	-0.004	19.225	0.700	0.700	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.872	-0.933	16.904	-17.252	-17.252	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.020	-0.012	14.747	0.173	0.173	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.016	0.004	18.792	0.405	0.405	0.000	0.000	0.000	0.000
20	A	24	PHE	0	-0.021	-0.011	22.505	0.610	0.610	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.048	0.039	20.464	0.262	0.262	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.018	-0.003	21.193	0.045	0.045	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.016	0.008	24.088	0.353	0.353	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.018	-0.002	20.501	0.235	0.235	0.000	0.000	0.000	0.000
25	A	29	PHE	0	-0.001	0.015	20.719	0.034	0.034	0.000	0.000	0.000	0.000
26	A	30	GLN	0	0.029	0.005	22.953	0.435	0.435	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.009	0.007	25.709	0.338	0.338	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.017	-0.025	23.032	0.172	0.172	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.909	0.946	24.993	11.130	11.130	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.046	-0.018	26.381	0.351	0.351	0.000	0.000	0.000	0.000
31	A	35	MET	0	-0.016	0.011	27.299	0.498	0.498	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.005	0.005	24.770	0.201	0.201	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.943	0.972	28.284	9.822	9.822	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.033	-0.030	31.025	0.299	0.299	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.033	0.020	32.174	0.249	0.249	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.012	0.009	31.318	0.105	0.105	0.000	0.000	0.000	0.000
37	A	41	PHE	0	0.055	0.013	25.047	0.034	0.034	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.014	0.007	29.203	-0.255	-0.255	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.034	-0.017	31.336	0.174	0.174	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.007	-0.011	30.212	0.184	0.184	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.036	-0.002	29.102	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.026	-0.004	30.506	0.060	0.060	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.752	0.856	33.445	8.405	8.405	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.979	0.987	32.051	8.680	8.680	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.838	-0.889	33.081	-8.126	-8.126	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.048	0.025	34.302	0.046	0.046	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.056	-0.037	35.106	0.404	0.404	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.049	0.030	36.481	-0.191	-0.191	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.006	-0.003	37.547	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.025	-0.016	38.963	0.035	0.035	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.830	-0.898	40.192	-7.738	-7.738	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.009	-0.001	34.338	0.014	0.014	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.073	-0.033	38.369	0.018	0.018	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.025	0.006	40.596	0.038	0.038	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.859	0.925	39.645	7.909	7.909	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.015	-0.026	36.037	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.003	0.021	39.317	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.008	0.014	35.671	0.042	0.042	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.012	0.013	40.317	0.119	0.119	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.999	1.000	40.194	7.235	7.235	0.000	0.000	0.000	0.000
61	A	65	TYR	0	0.031	0.006	38.215	-0.169	-0.169	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.036	0.021	37.145	-0.189	-0.189	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.038	0.014	35.491	-0.279	-0.279	0.000	0.000	0.000	0.000
64	A	68	GLN	0	-0.034	-0.044	34.726	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	69	VAL	0	0.008	0.010	33.248	-0.237	-0.237	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.016	-0.003	30.504	-0.351	-0.351	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.019	-0.002	29.965	-0.423	-0.423	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.843	-0.918	30.418	-9.255	-9.255	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.037	0.018	27.863	-0.300	-0.300	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.016	-0.016	26.033	-0.610	-0.610	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.042	-0.011	25.759	-0.456	-0.456	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.054	-0.021	26.224	-0.390	-0.390	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.033	-0.009	21.105	-0.548	-0.548	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.033	0.033	21.306	-0.754	-0.754	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.058	-0.039	21.779	-0.286	-0.286	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.047	-0.029	23.577	0.207	0.207	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.006	-0.001	24.816	-0.340	-0.340	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.007	-0.013	28.373	0.211	0.211	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.934	-0.962	31.394	-9.971	-9.971	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.860	-0.913	34.397	-7.854	-7.854	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.894	-0.948	37.503	-7.926	-7.926	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.757	0.856	36.448	8.328	8.328	0.000	0.000	0.000	0.000
83	A	87	TYR	0	0.025	0.002	31.499	-0.265	-0.265	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.050	0.025	29.102	0.151	0.151	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.021	-0.009	25.723	-0.299	-0.299	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.016	0.034	23.188	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.977	0.961	19.200	14.790	14.790	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.048	0.033	18.859	-0.282	-0.282	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.086	0.037	19.891	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	94	TRP	0	-0.035	-0.007	20.252	0.058	0.058	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.015	-0.003	17.259	0.069	0.069	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.008	0.008	20.091	0.006	0.006	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.048	-0.013	21.771	0.356	0.356	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.070	-0.046	22.661	0.742	0.742	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.862	-0.922	17.014	-18.230	-18.230	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.950	0.967	19.866	13.117	13.117	0.000	0.000	0.000	0.000
97	A	101	MET	0	0.033	0.033	12.259	-0.099	-0.099	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.023	-0.020	17.221	0.044	0.044	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.880	0.938	18.041	12.806	12.806	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.020	0.028	20.035	0.412	0.412	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.064	0.044	14.902	0.783	0.783	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.051	0.001	19.090	0.378	0.378	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.964	-0.994	21.618	-11.419	-11.419	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.033	0.022	19.784	0.427	0.427	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.041	0.005	17.780	0.494	0.494	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.059	-0.021	22.268	0.039	0.039	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.848	-0.907	25.743	-10.540	-10.540	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.017	0.001	24.861	0.381	0.381	0.000	0.000	0.000	0.000
109	A	113	ASN	0	0.010	-0.019	21.007	0.530	0.530	0.000	0.000	0.000	0.000
110	A	114	TYR	0	-0.008	0.003	24.493	0.038	0.038	0.000	0.000	0.000	0.000
111	A	115	GLN	0	-0.020	-0.022	25.598	0.014	0.014	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.095	0.037	27.760	0.141	0.141	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.027	-0.027	20.927	-0.109	-0.109	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.060	-0.012	24.616	-0.228	-0.228	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.056	-0.031	27.263	0.122	0.122	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.010	-0.001	20.286	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.962	-0.971	24.811	-11.178	-11.178	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.806	-0.925	26.331	-10.523	-10.523	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.019	0.000	25.281	0.118	0.118	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.029	-0.020	20.608	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.058	-0.021	24.754	0.063	0.063	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.088	-0.048	28.159	0.478	0.478	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.012	0.027	26.632	0.250	0.250	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.855	0.905	27.720	9.708	9.708	0.000	0.000	0.000	0.000
125	A	129	PRO	0	-0.004	0.018	27.276	-0.139	-0.139	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.773	-0.867	28.374	-9.468	-9.468	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.018	0.021	27.545	0.296	0.296	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.006	-0.011	28.612	0.030	0.030	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.857	0.929	30.452	9.635	9.635	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.051	-0.006	30.746	0.274	0.274	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.097	-0.052	29.018	0.216	0.216	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.020	-0.009	34.398	0.301	0.301	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.947	-0.976	34.831	-8.417	-8.417	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.017	0.005	33.931	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.041	-0.007	33.762	-0.211	-0.211	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.010	-0.026	29.522	-0.441	-0.441	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.035	0.001	26.657	0.312	0.312	0.000	0.000	0.000	0.000
138	A	142	TYR	0	0.013	-0.016	24.228	0.201	0.201	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.895	-0.934	30.859	-8.990	-8.990	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.065	0.025	33.398	0.265	0.265	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.003	0.018	30.064	0.169	0.169	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.043	-0.039	33.074	0.006	0.006	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.023	-0.009	36.251	0.240	0.240	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.010	0.018	30.628	0.062	0.062	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.022	-0.002	34.101	0.127	0.127	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.904	-0.950	34.239	-8.445	-8.445	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.062	-0.045	29.978	0.075	0.075	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.011	0.015	29.650	-0.361	-0.361	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.003	0.008	29.456	-0.384	-0.384	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.884	0.949	29.887	9.593	9.593	0.000	0.000	0.000	0.000
151	A	155	SER	0	-0.029	-0.050	26.163	-0.215	-0.215	0.000	0.000	0.000	0.000
152	A	156	TRP	0	0.015	0.017	25.317	-0.486	-0.486	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.024	-0.004	25.382	-0.402	-0.402	0.000	0.000	0.000	0.000
154	A	158	GLY	0	-0.034	-0.005	25.342	-0.169	-0.169	0.000	0.000	0.000	0.000
155	A	159	PHE	0	0.001	-0.012	18.291	-0.552	-0.552	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.914	-0.947	21.360	-12.807	-12.807	0.000	0.000	0.000	0.000
157	A	161	HIS	0	-0.018	-0.004	22.922	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.058	-0.041	16.095	-0.268	-0.268	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.027	-0.046	14.045	-1.387	-1.387	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.004	-0.010	18.332	-0.764	-0.764	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.949	-0.968	21.126	-12.044	-12.044	0.000	0.000	0.000	0.000
162	A	166	GLN	0	0.024	-0.019	19.647	-0.392	-0.392	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.054	-0.002	22.249	0.292	0.292	0.000	0.000	0.000	0.000
164	A	168	PHE	0	0.084	0.028	23.371	0.540	0.540	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.003	0.007	24.422	-0.087	-0.087	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.983	0.987	19.460	14.794	14.794	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.099	0.046	22.035	0.160	0.160	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.043	-0.010	23.481	0.363	0.363	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.950	-0.976	24.768	-11.690	-11.690	0.000	0.000	0.000	0.000
170	A	174	ILE	0	0.020	0.016	21.147	0.267	0.267	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.008	0.028	25.582	0.334	0.334	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.010	-0.015	28.000	0.432	0.432	0.000	0.000	0.000	0.000
173	A	177	SER	0	-0.057	-0.030	27.946	0.499	0.499	0.000	0.000	0.000	0.000
174	A	178	HIS	0	-0.020	-0.023	27.719	0.397	0.397	0.000	0.000	0.000	0.000
175	A	179	HIS	1	0.789	0.901	32.137	9.354	9.354	0.000	0.000	0.000	0.000
176	A	180	PRO	0	0.036	0.035	32.135	0.266	0.266	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.955	0.969	35.190	7.819	7.819	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.863	0.924	37.151	8.033	8.033	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.004	0.011	29.861	-0.158	-0.158	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.022	-0.012	33.063	0.215	0.215	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.835	-0.939	29.025	-11.185	-11.185	0.000	0.000	0.000	0.000
182	A	186	ILE	0	-0.027	-0.025	28.997	0.387	0.387	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.079	0.040	27.958	-0.426	-0.426	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.034	0.044	28.007	-0.252	-0.252	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.043	-0.045	28.999	0.103	0.103	0.000	0.000	0.000	0.000
186	A	190	THR	0	0.012	0.006	28.011	0.320	0.320	0.000	0.000	0.000	0.000
187	A	191	GLY	0	-0.002	-0.001	31.054	0.187	0.187	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.910	0.970	27.864	11.002	11.002	0.000	0.000	0.000	0.000
189	A	193	TRP	0	0.071	0.034	26.191	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.064	0.026	28.635	0.156	0.156	0.000	0.000	0.000	0.000
191	A	195	THR	0	0.010	-0.006	32.245	0.333	0.333	0.000	0.000	0.000	0.000
192	A	196	GLN	0	-0.059	-0.042	28.042	0.491	0.491	0.000	0.000	0.000	0.000
193	A	197	CYS	0	-0.043	-0.022	30.356	0.109	0.109	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.015	0.036	32.543	0.188	0.188	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.041	-0.023	33.651	0.520	0.520	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.039	-0.010	30.799	0.182	0.182	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.033	-0.020	34.481	0.248	0.248	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.900	0.939	36.643	8.145	8.145	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.867	-0.930	40.136	-7.725	-7.725	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.039	0.004	35.203	0.036	0.036	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.883	-0.935	38.551	-7.496	-7.496	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.053	-0.029	33.036	-0.229	-0.229	0.000	0.000	0.000	0.000
203	A	207	THR	0	-0.063	-0.031	35.856	0.283	0.283	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.044	0.017	32.347	-0.192	-0.192	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.056	-0.034	33.193	0.400	0.400	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.782	-0.895	31.662	-10.249	-10.249	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.037	0.013	33.919	0.389	0.389	0.000	0.000	0.000	0.000
208	A	212	PRO	0	-0.034	-0.034	36.830	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.053	0.018	38.025	0.152	0.152	0.000	0.000	0.000	0.000
210	A	214	GLN	0	0.062	0.044	31.141	0.296	0.296	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.038	-0.021	35.736	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.998	-0.990	37.635	-7.398	-7.398	0.000	0.000	0.000	0.000
213	A	217	MET	0	0.014	-0.001	35.201	0.026	0.026	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.005	0.027	34.660	0.052	0.052	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.965	0.969	35.983	7.755	7.755	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.912	0.961	38.846	7.898	7.898	0.000	0.000	0.000	0.000
217	A	221	GLN	0	-0.028	-0.018	32.110	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	222	THR	0	0.018	0.004	36.014	-0.100	-0.100	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.015	-0.002	37.298	0.146	0.146	0.000	0.000	0.000	0.000
220	A	224	GLY	0	-0.011	0.000	40.998	0.008	0.008	0.000	0.000	0.000	0.000
221	A	225	LEU	0	0.004	0.022	35.276	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.004	-0.011	38.534	0.200	0.200	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.039	-0.030	39.767	0.024	0.024	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.017	-0.016	39.437	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.895	-0.954	40.398	-7.456	-7.456	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.804	0.906	38.640	8.062	8.062	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.002	0.012	35.524	-0.248	-0.248	0.000	0.000	0.000	0.000
228	A	232	HIS	0	-0.054	-0.030	38.268	0.273	0.273	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.027	0.020	37.783	-0.259	-0.259	0.000	0.000	0.000	0.000
230	A	234	HIS	1	0.876	0.933	37.891	8.266	8.266	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.033	0.014	37.845	-0.208	-0.208	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.052	-0.042	36.038	0.141	0.141	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.009	-0.013	36.859	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	LEU	0	0.041	0.011	30.828	-0.104	-0.104	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.053	0.031	33.270	-0.181	-0.181	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.845	-0.908	34.004	-9.217	-9.217	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.913	0.957	36.417	7.468	7.468	0.000	0.000	0.000	0.000
238	A	242	ASP	0	-0.022	-0.032	39.165	-0.093	-0.093	0.000	0.000	0.000	0.000
239	A	243	VAL	0	-0.012	0.014	36.319	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.015	0.047	37.148	-0.249	-0.249	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.018	0.001	32.208	0.061	0.061	0.000	0.000	0.000	0.000
242	A	246	PRO	0	-0.057	-0.034	36.735	0.192	0.192	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.060	0.029	37.779	-0.122	-0.122	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.003	0.013	39.359	0.114	0.114	0.000	0.000	0.000	0.000
245	A	249	PHE	0	-0.002	-0.001	35.138	0.160	0.160	0.000	0.000	0.000	0.000
246	A	250	ASP	-1	-0.834	-0.897	35.251	-8.488	-8.488	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.000	0.000	30.454	-0.260	-0.260	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.010	0.009	29.466	0.269	0.269	0.000	0.000	0.000	0.000
249	A	253	TRP	0	-0.007	-0.010	23.002	-0.493	-0.493	0.000	0.000	0.000	0.000
250	A	254	MET	0	0.022	0.027	24.493	0.371	0.371	0.000	0.000	0.000	0.000
251	A	255	SER	0	0.008	-0.003	21.877	-0.648	-0.648	0.000	0.000	0.000	0.000
252	A	256	GLN	0	-0.027	-0.011	17.478	-0.305	-0.305	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.079	0.049	20.883	0.518	0.518	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.019	-0.024	21.126	-0.498	-0.498	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.778	-0.881	18.291	-16.235	-16.235	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.084	0.006	20.157	-0.069	-0.069	0.000	0.000	0.000	0.000
257	A	261	PHE	0	-0.001	0.011	23.242	0.582	0.582	0.000	0.000	0.000	0.000
258	A	262	SER	0	0.008	-0.017	22.977	-0.739	-0.739	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.846	-0.918	19.292	-15.397	-15.397	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.940	-0.967	23.516	-10.654	-10.654	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.825	-0.910	27.012	-10.978	-10.978	0.000	0.000	0.000	0.000
262	A	266	VAL	0	-0.008	-0.001	22.642	0.283	0.283	0.000	0.000	0.000	0.000
263	A	267	ILE	0	0.026	0.016	24.553	0.224	0.224	0.000	0.000	0.000	0.000
264	A	268	SER	0	0.001	-0.002	27.426	0.375	0.375	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.036	-0.027	27.915	0.354	0.354	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.019	-0.002	24.028	0.289	0.289	0.000	0.000	0.000	0.000
267	A	271	THR	0	-0.009	-0.011	28.736	0.311	0.311	0.000	0.000	0.000	0.000
268	A	272	ARG	1	0.852	0.938	31.667	9.610	9.610	0.000	0.000	0.000	0.000
269	A	273	VAL	0	-0.013	-0.004	29.633	0.259	0.259	0.000	0.000	0.000	0.000
270	A	274	ALA	0	0.022	0.018	31.009	0.235	0.235	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.051	-0.023	32.789	0.163	0.163	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.109	-0.056	34.500	0.220	0.220	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.037	-0.017	31.661	0.156	0.156	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.039	0.021	35.786	0.174	0.174	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.943	0.953	34.051	8.137	8.137	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.920	-0.955	33.659	-8.488	-8.488	0.000	0.000	0.000	0.000
277	A	281	SER	0	-0.030	-0.020	33.405	-0.121	-0.121	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.811	0.918	28.197	9.901	9.901	0.000	0.000	0.000	0.000
279	A	283	VAL	0	0.013	0.002	26.148	0.250	0.250	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.026	-0.020	23.878	-0.235	-0.235	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.038	0.019	20.192	0.285	0.285	0.000	0.000	0.000	0.000
282	A	286	MET	0	-0.060	-0.024	18.689	-0.636	-0.636	0.000	0.000	0.000	0.000
283	A	287	GLU	0	0.047	0.002	16.051	0.617	0.617	0.000	0.000	0.000	0.000
284	A	288	THR	0	-0.001	0.000	12.867	-0.824	-0.824	0.000	0.000	0.000	0.000
285	A	289	LEU	0	0.011	0.017	11.527	-0.275	-0.275	0.000	0.000	0.000	0.000
286	A	290	TRP	0	0.002	-0.001	5.566	-4.941	-4.941	0.000	0.000	0.000	0.000
287	A	291	ASP	-1	-0.831	-0.891	5.777	-37.244	-37.244	0.000	0.000	0.000	0.000
288	A	292	ARG	1	0.843	0.922	5.998	20.443	20.443	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.046	-0.035	5.397	4.089	4.089	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.850	0.933	5.366	18.355	18.355	0.000	0.000	0.000	0.000
291	A	295	TYR	0	0.009	-0.012	6.247	-1.108	-1.108	0.000	0.000	0.000	0.000
294	A	298	ALA	0	0.052	0.044	7.282	3.156	3.156	0.000	0.000	0.000	0.000
296	A	300	TYR	0	-0.039	-0.008	6.269	3.528	3.528	0.000	0.000	0.000	0.000
297	A	301	CYS	0	-0.029	-0.021	7.738	3.490	3.490	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.021	0.017	9.453	1.742	1.742	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.026	-0.021	8.428	2.049	2.049	0.000	0.000	0.000	0.000
300	A	304	GLN	0	-0.042	-0.021	10.319	3.345	3.345	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.005	0.004	13.452	1.557	1.557	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.025	-0.019	13.669	1.305	1.305	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.011	0.007	15.149	0.877	0.877	0.000	0.000	0.000	0.000
304	A	308	TYR	0	-0.021	0.005	18.285	1.164	1.164	0.000	0.000	0.000	0.000
305	A	309	PHE	0	0.052	0.009	17.940	0.577	0.577	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.025	0.006	19.963	0.361	0.361	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.006	-0.003	22.320	0.613	0.613	0.000	0.000	0.000	0.000
308	A	312	MET	0	-0.078	-0.029	24.169	0.836	0.836	0.000	0.000	0.000	0.000
309	A	313	ALA	0	-0.020	-0.013	24.855	-0.260	-0.260	0.000	0.000	0.000	0.000
310	A	314	ASN	0	-0.025	-0.002	23.897	0.087	0.087	0.000	0.000	0.000	0.000
311	A	315	GLY	0	0.042	0.024	26.064	0.232	0.232	0.000	0.000	0.000	0.000
312	A	316	ASN	0	0.007	0.001	23.856	-0.122	-0.122	0.000	0.000	0.000	0.000
313	A	317	SER	0	-0.003	-0.052	20.719	0.333	0.333	0.000	0.000	0.000	0.000
314	A	318	LYS	1	0.807	0.925	13.451	20.720	20.720	0.000	0.000	0.000	0.000
315	A	319	MET	0	0.033	0.042	13.096	0.131	0.131	0.000	0.000	0.000	0.000
316	A	320	PHE	0	0.025	0.001	13.845	-1.232	-1.232	0.000	0.000	0.000	0.000
317	A	321	HIS	0	-0.042	-0.004	8.468	-0.697	-0.697	0.000	0.000	0.000	0.000
318	A	322	SER	0	0.013	-0.046	10.622	2.501	2.501	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.853	-0.932	11.925	-21.109	-21.109	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.875	-0.933	14.430	-18.424	-18.424	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.013	0.002	15.854	1.131	1.131	0.000	0.000	0.000	0.000
322	A	326	ILE	0	-0.008	-0.010	14.783	0.917	0.917	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.826	0.899	17.289	17.066	17.066	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.047	-0.031	20.181	0.899	0.899	0.000	0.000	0.000	0.000
325	A	329	ILE	0	-0.031	-0.016	20.371	0.643	0.643	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.889	-0.949	20.850	-13.402	-13.402	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.068	-0.041	24.287	0.430	0.430	0.000	0.000	0.000	0.000
328	A	332	ALA	0	-0.017	-0.010	26.455	0.442	0.442	0.000	0.000	0.000	0.000
329	A	333	GLY	0	-0.049	-0.019	28.235	0.405	0.405	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.041	-0.028	26.360	0.349	0.349	0.000	0.000	0.000	0.000
331	A	335	GLU	-1	-0.768	-0.856	24.365	-11.450	-11.450	0.000	0.000	0.000	0.000
332	A	336	VAL	0	0.019	-0.012	18.687	0.051	0.051	0.000	0.000	0.000	0.000
333	A	337	GLU	0	-0.037	-0.028	21.791	0.341	0.341	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.926	-0.969	19.514	-13.731	-13.731	0.000	0.000	0.000	0.000
335	A	339	ILE	0	-0.013	-0.005	14.553	0.023	0.023	0.000	0.000	0.000	0.000
336	A	340	GLN	0	0.000	0.016	15.265	-0.852	-0.852	0.000	0.000	0.000	0.000
337	A	341	ASP	-1	-0.822	-0.904	11.729	-24.637	-24.637	0.000	0.000	0.000	0.000
338	A	342	ASN	0	0.001	0.002	11.107	0.623	0.623	0.000	0.000	0.000	0.000
339	A	343	ILE	0	-0.006	0.010	13.410	0.802	0.802	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.006	0.001	15.874	-0.364	-0.364	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.033	-0.014	13.542	-0.957	-0.957	0.000	0.000	0.000	0.000
342	A	346	GLY	0	-0.001	0.004	11.249	-0.848	-0.848	0.000	0.000	0.000	0.000
343	A	347	HIS	0	0.036	0.019	12.159	-0.628	-0.628	0.000	0.000	0.000	0.000
344	A	348	SER	0	-0.018	-0.037	12.746	-0.581	-0.581	0.000	0.000	0.000	0.000
345	A	349	ILE	0	-0.035	-0.018	15.126	0.729	0.729	0.000	0.000	0.000	0.000
346	A	350	LEU	0	0.015	0.013	16.458	-0.169	-0.169	0.000	0.000	0.000	0.000
347	A	351	GLN	0	0.008	0.014	19.706	1.044	1.044	0.000	0.000	0.000	0.000
348	A	352	CYS	0	-0.010	0.001	22.834	-0.307	-0.307	0.000	0.000	0.000	0.000
349	A	353	ARG	1	0.759	0.866	24.916	11.035	11.035	0.000	0.000	0.000	0.000
350	A	354	LEU	0	0.030	0.020	28.101	-0.159	-0.159	0.000	0.000	0.000	0.000
351	A	355	LYS	0	0.017	0.018	29.136	-0.592	-0.592	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)