FMO DATABASE

FMODB ID: 3GLGL

Calculation Name: 1B04-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B04 | pdb_00001b04

Chain ID: A

UniProt ID: O87703

ChEMBL ID:

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4582168.890239
FMO2-HF: Nuclear repulsion	4459889.225529
FMO2-HF: Total energy	-122279.664711
FMO2-MP2: Total energy	-122640.411291

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:ASP)

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

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.
-14.255	-23.775	33.857	-13.68	-10.655	0.085

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.031

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	GLN	0	0.031	0.011	3.547	0.042	2.440	-0.009	-0.983	-1.405	-0.001
4	A	5	GLN	0	-0.033	-0.019	2.800	1.457	2.505	0.147	-0.388	-0.807	0.000
5	A	6	ALA	0	0.02	0.024	3.992	3.205	4.047	0.004	-0.302	-0.544	0.001
6	A	7	GLU	-1	-0.908	-0.951	5.577	-1.701	-1.586	-0.001	-0.006	-0.108	0.000
46	A	47	ILE	0	-0.089	-0.04	5.046	2.882	3.015	-0.001	-0.002	-0.130	0.000
49	A	50	GLN	0	-0.076	-0.035	1.850	-9.946	-15.226	10.323	-2.426	-2.616	0.027
50	A	51	TYR	0	-0.078	-0.076	1.617	-26.343	-35.119	23.394	-9.573	-5.045	0.058
7	A	8	ARG	1	0.919	0.96	7.973	2.423	2.423	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.847	0.899	7.184	-3.288	-3.288	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.077	0.034	8.964	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.064	-0.032	10.753	-0.377	-0.377	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.84	-0.908	11.605	1.104	1.104	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.008	-0.005	10.437	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.961	0.981	12.930	-1.954	-1.954	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.954	-0.966	16.561	0.378	0.378	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.021	-0.018	15.739	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0	0.003	15.859	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.023	-0.015	19.664	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.886	0.961	21.485	-0.813	-0.813	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.028	0.004	19.809	-0.127	-0.127	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.018	0.017	23.411	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.034	0.019	24.900	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.879	-0.939	26.811	0.628	0.628	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.004	-0.009	23.910	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.005	-0.004	25.302	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.034	-0.027	30.024	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.077	-0.041	31.863	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.87	-0.914	33.052	0.607	0.607	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.855	0.902	30.309	-0.573	-0.573	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.063	-0.046	30.960	0.043	0.043	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.054	0.023	28.649	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.001	0.021	29.085	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.054	-0.034	27.432	0.064	0.064	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.809	-0.889	23.818	1.150	1.150	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.028	-0.017	22.333	0.120	0.120	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.844	-0.916	18.501	1.910	1.910	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.013	0.012	18.349	0.259	0.259	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.874	-0.95	18.547	2.014	2.014	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.816	0.899	14.853	-1.767	-1.767	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.023	0.005	14.086	0.549	0.549	0.000	0.000	0.000	0.000
40	A	41	MET	0	0.015	0.007	13.883	0.492	0.492	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.043	-0.024	14.371	0.472	0.472	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.883	-0.933	10.046	5.233	5.233	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.037	-0.017	9.605	1.490	1.490	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.011	-0.004	10.678	0.609	0.609	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.059	0.034	8.652	0.373	0.373	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.791	-0.888	6.968	4.369	4.369	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.943	-0.973	9.577	5.090	5.090	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.07	0.045	7.859	-0.972	-0.972	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.851	-0.931	9.420	2.722	2.722	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.03	-0.018	7.473	-0.540	-0.540	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.889	0.975	11.607	-2.826	-2.826	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.029	-0.017	14.234	-0.441	-0.441	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.039	0.017	17.050	0.189	0.189	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.804	-0.913	20.334	0.949	0.949	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.051	-0.058	14.910	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.023	0.008	16.814	-0.073	-0.073	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.028	-0.012	14.450	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.095	-0.065	17.556	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.775	0.888	20.631	-1.308	-1.308	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.004	0.007	18.441	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.051	0.023	22.082	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.034	-0.022	21.148	0.184	0.184	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.012	-0.014	21.289	0.035	0.035	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.007	-0.01	23.886	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.032	0.005	27.472	0.013	0.013	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.918	-0.971	29.973	0.713	0.713	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.009	-0.005	32.985	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.012	0.014	32.743	0.031	0.031	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.898	0.952	32.442	-0.516	-0.516	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.854	0.901	36.340	-0.398	-0.398	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.044	-0.026	36.332	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.064	0.027	38.936	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.061	-0.026	36.046	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.965	1.001	36.303	-0.255	-0.255	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.069	0.041	41.254	0.011	0.011	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.035	0.042	44.133	0.018	0.018	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.017	0	41.851	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.002	-0.004	46.338	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.026	0.019	49.151	0.015	0.015	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.012	0.01	51.140	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.009	0.011	53.734	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.009	-0.015	55.543	0.015	0.015	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.001	0.003	57.959	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.016	0	58.738	0.010	0.010	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.02	0.01	61.681	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.857	-0.917	63.939	0.168	0.168	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.002	-0.01	65.359	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.803	-0.882	62.977	0.185	0.185	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.023	-0.001	59.545	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.815	0.88	62.997	-0.158	-0.158	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.843	-0.91	66.326	0.139	0.139	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.044	-0.019	57.671	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.718	-0.837	63.062	0.141	0.141	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.778	0.892	64.110	-0.142	-0.142	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.918	0.958	62.416	-0.156	-0.156	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.019	0.015	60.876	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.865	0.915	63.763	-0.135	-0.135	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.074	-0.034	66.596	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.909	-0.96	64.355	0.122	0.122	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.077	-0.039	61.311	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.011	0.022	64.352	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.951	-0.991	64.234	0.119	0.119	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.026	-0.009	59.522	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.007	0.019	56.433	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.018	-0.051	55.717	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.033	-0.017	48.908	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.022	0.008	52.349	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.776	-0.898	46.087	0.302	0.302	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.035	0.022	46.479	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.037	-0.01	46.886	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.005	-0.013	41.977	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.875	-0.936	45.431	0.384	0.384	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.01	-0.014	42.351	0.028	0.028	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.088	-0.036	38.242	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.039	0.039	40.090	0.019	0.019	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.039	-0.033	36.309	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.055	-0.029	37.857	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0	-0.001	32.923	0.037	0.037	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.828	0.912	33.212	-0.373	-0.373	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.016	-0.043	28.746	0.030	0.030	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.836	-0.923	29.713	0.242	0.242	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.873	-0.939	28.048	0.182	0.182	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.008	0.002	27.604	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.058	-0.027	21.585	0.107	0.107	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.003	0.007	26.135	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.026	-0.004	26.597	0.057	0.057	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.061	-0.056	28.581	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.045	0.016	31.184	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.008	0.012	33.216	0.023	0.023	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.001	-0.004	36.448	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.877	0.921	39.279	-0.339	-0.339	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.014	-0.011	42.764	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.82	-0.902	44.339	0.291	0.291	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.009	0.002	46.289	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.128	-0.049	46.297	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.028	-0.006	42.812	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.014	0.019	41.329	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.903	-0.936	37.691	0.468	0.468	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.808	-0.91	32.281	0.606	0.606	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.018	0.003	32.386	0.023	0.023	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.001	0.008	27.461	0.045	0.045	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.784	-0.887	24.345	1.139	1.139	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.014	-0.016	26.806	0.131	0.131	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.001	0.008	29.535	0.023	0.023	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.825	0.905	22.966	-1.142	-1.142	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.055	-0.024	25.640	0.060	0.060	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.022	-0.003	26.981	0.013	0.013	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.922	0.957	25.428	-1.136	-1.136	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.003	-0.014	27.762	0.018	0.018	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.018	0.008	29.899	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.011	0.01	27.454	0.099	0.099	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.004	0.031	22.050	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.927	0.966	21.998	-0.517	-0.517	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.037	-0.014	24.977	0.018	0.018	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.847	0.93	27.216	-0.459	-0.459	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.891	-0.938	28.647	0.137	0.137	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.031	-0.012	27.873	0.046	0.046	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.008	-0.008	29.636	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.023	0.018	32.229	0.058	0.058	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.063	-0.018	34.122	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.794	-0.913	35.220	0.388	0.388	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.018	0.026	36.512	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.767	0.846	37.965	-0.300	-0.300	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.042	0.016	38.622	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.85	-0.929	39.630	0.423	0.423	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.001	-0.002	36.287	0.020	0.020	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.011	-0.018	37.585	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.011	0.01	36.598	0.036	0.036	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.01	0.008	36.933	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.917	0.951	39.959	-0.399	-0.399	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.012	-0.004	40.800	0.006	0.006	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.01	-0.026	35.985	0.041	0.041	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.021	0.025	38.483	0.015	0.015	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.033	-0.001	41.046	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.93	0.952	35.898	-0.737	-0.737	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.037	0.025	36.296	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.021	-0.02	38.875	0.014	0.014	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.936	-0.971	41.565	0.570	0.570	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.917	-0.962	35.473	0.828	0.828	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.773	0.887	39.086	-0.609	-0.609	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.873	0.94	41.438	-0.519	-0.519	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.024	0.002	40.673	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.775	0.853	39.820	-0.604	-0.604	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.062	0.029	40.635	0.033	0.033	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.868	-0.902	42.818	0.523	0.523	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.887	-0.932	43.844	0.517	0.517	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.006	-0.001	44.238	0.021	0.021	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.014	-0.006	38.949	0.011	0.011	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.002	-0.003	44.361	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.052	0.023	45.774	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.069	0.036	42.410	0.023	0.023	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.928	1	41.881	-0.403	-0.403	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.03	-0.049	42.505	0.013	0.013	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.01	0.024	40.144	0.018	0.018	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.024	0.033	37.801	0.041	0.041	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.015	-0.017	37.675	0.025	0.025	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.018	-0.012	38.936	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.044	-0.047	34.456	0.036	0.036	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.013	0.013	32.867	0.050	0.050	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.924	0.975	34.609	-0.505	-0.505	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.023	-0.009	31.366	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.027	0.006	32.450	0.022	0.022	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.82	-0.909	27.438	1.269	1.269	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.026	0.031	25.395	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.9	0.957	21.187	-1.820	-1.820	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.023	-0.001	26.632	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.024	-0.005	29.333	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.041	0.01	25.960	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.096	-0.048	27.982	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.904	0.953	29.860	-0.829	-0.829	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.018	-0.003	31.529	-0.097	-0.097	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.005	0.003	32.386	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.772	-0.851	32.594	0.720	0.720	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.037	-0.028	33.988	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.021	0.016	36.337	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.024	-0.019	36.015	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.013	-0.004	39.154	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.003	-0.016	41.568	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0	0.018	39.333	0.026	0.026	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.034	-0.026	40.754	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.904	-0.977	41.930	0.168	0.168	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.007	0.01	43.650	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.825	-0.896	44.652	0.124	0.124	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.024	-0.002	44.086	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.063	-0.032	39.199	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.024	-0.005	42.862	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.053	-0.01	42.480	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.001	-0.017	46.386	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.067	-0.047	48.703	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.007	-0.023	45.953	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.069	-0.079	46.592	0.014	0.014	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.812	-0.902	45.150	0.159	0.159	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.01	0.003	43.481	0.009	0.009	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.048	-0.022	41.820	0.021	0.021	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.853	-0.914	40.912	0.265	0.265	0.000	0.000	0.000	0.000
239	A	240	TYR	0	0.01	-0.003	38.360	0.020	0.020	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.02	-0.015	37.293	0.016	0.016	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.021	0.004	36.068	0.040	0.040	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.04	-0.013	35.660	0.023	0.023	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.005	-0.007	33.116	0.013	0.013	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.032	-0.023	31.360	0.036	0.036	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.003	-0.003	31.789	0.058	0.058	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.836	0.935	33.784	-0.665	-0.665	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.023	0.003	35.838	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.006	-0.007	39.431	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.015	0.007	40.920	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.862	-0.943	43.217	0.309	0.309	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.791	0.904	42.209	-0.321	-0.321	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.855	0.919	47.150	-0.282	-0.282	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.943	0.979	50.336	-0.178	-0.178	0.000	0.000	0.000	0.000
254	A	255	CYS	0	-0.013	0.009	53.231	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.001	-0.012	56.930	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.008	0.004	59.857	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.036	-0.001	60.969	0.008	0.008	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.808	-0.883	62.447	0.156	0.156	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.852	-0.928	59.047	0.168	0.168	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.038	-0.017	57.413	0.010	0.010	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.009	-0.006	58.513	0.010	0.010	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.003	0.008	60.182	0.006	0.006	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.009	-0.001	50.497	0.007	0.007	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.019	-0.023	55.722	0.013	0.013	0.000	0.000	0.000	0.000
265	A	266	SER	0	0.014	0.005	57.472	0.004	0.004	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.885	-0.924	53.374	0.263	0.263	0.000	0.000	0.000	0.000
267	A	268	TRP	0	0.017	-0.017	48.753	0.021	0.021	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.025	0.001	53.931	0.010	0.010	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.929	-0.963	56.168	0.258	0.258	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.881	0.918	51.267	-0.271	-0.271	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.896	0.963	50.844	-0.294	-0.294	0.000	0.000	0.000	0.000
272	A	273	PRO	0	-0.043	-0.032	50.112	0.021	0.021	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.017	-0.014	49.420	0.021	0.021	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.003	0.04	45.434	0.015	0.015	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.019	0.015	41.195	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	TYR	0	0.03	0.01	41.531	0.023	0.023	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.868	-0.948	43.608	0.410	0.410	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.041	-0.022	46.053	0.009	0.009	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.776	-0.873	48.641	0.309	0.309	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.026	-0.007	50.766	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.051	-0.006	51.324	0.010	0.010	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.018	-0.01	49.217	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	284	ILE	0	0.005	0.006	51.938	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.835	0.916	47.496	-0.276	-0.276	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.033	0.022	53.857	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.787	-0.839	51.216	0.192	0.192	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.027	0.018	52.183	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.08	0.026	47.135	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.003	0.005	53.376	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.003	-0.013	56.725	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	GLN	0	-0.008	-0.022	51.103	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.791	0.879	52.251	-0.121	-0.121	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.03	0.001	57.317	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.019	0.033	59.319	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.032	0.027	57.296	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.019	-0.024	55.651	0.009	0.009	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.035	-0.029	57.793	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.002	0	55.893	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.921	0.974	55.855	-0.196	-0.196	0.000	0.000	0.000	0.000
300	A	301	SER	0	0	-0.012	54.650	0.011	0.011	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.008	-0.006	53.078	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.814	0.908	56.227	-0.136	-0.136	0.000	0.000	0.000	0.000
303	A	304	TRP	0	0.048	0.034	50.622	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.015	-0.016	53.276	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.055	-0.011	55.309	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.004	-0.006	53.003	0.008	0.008	0.000	0.000	0.000	0.000
307	A	308	TYR	0	0.008	0.006	54.605	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.839	0.916	51.721	-0.289	-0.289	0.000	0.000	0.000	0.000
309	A	310	PHE	0	0.009	0.001	52.649	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.05	-0.035	56.810	0.002	0.002	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.051	-0.015	58.526	0.009	0.009	0.000	0.000	0.000	0.000
312	A	313	GLU	-2	-1.896	-1.933	56.061	0.557	0.557	0.000	0.000	0.000	0.000

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