FMO DATABASE

FMODB ID: 65K7Z

Calculation Name: 1A8Y-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A8Y

Chain ID: A

ChEMBL ID:

UniProt ID: P07221

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	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5435381.666661
FMO2-HF: Nuclear repulsion	5296347.938048
FMO2-HF: Total energy	-139033.728613
FMO2-MP2: Total energy	-139443.951547

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-494.525	-493.387	-0.002	-0.388	-0.748	-0.001

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.773 / q_NPA : 0.867

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	5	ASP	-1	-0.869	-0.929	3.826	-44.155	-43.017	-0.002	-0.388	-0.748	-0.001
4	A	6	PHE	0	0.004	-0.003	6.439	1.461	1.461	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.044	-0.021	10.167	-0.826	-0.826	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.939	-0.953	12.741	-22.292	-22.292	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.087	0.048	15.258	0.055	0.055	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.844	-0.905	17.692	-16.360	-16.360	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.028	-0.009	18.652	0.040	0.040	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.159	-0.075	21.236	0.580	0.580	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.908	-0.942	23.790	-11.920	-11.920	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.629	0.750	20.925	14.455	14.455	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.009	0.021	28.532	0.378	0.378	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.090	-0.047	31.553	0.288	0.288	0.000	0.000	0.000	0.000
15	A	17	ASN	0	0.029	0.004	34.769	0.304	0.304	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.022	0.000	37.698	0.223	0.223	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.094	0.064	40.155	0.317	0.317	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.002	-0.020	43.574	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.839	0.921	41.396	7.918	7.918	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.066	-0.044	39.177	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	23	TYR	0	0.129	0.072	41.876	0.075	0.075	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.908	0.959	42.470	6.652	6.652	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.107	-0.074	40.606	0.018	0.018	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.050	0.033	36.778	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.087	0.047	38.205	-0.175	-0.175	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.651	0.750	40.479	7.502	7.502	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.765	0.888	31.645	10.018	10.018	0.000	0.000	0.000	0.000
28	A	30	TYR	0	0.024	0.019	31.037	-0.362	-0.362	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.740	-0.757	32.532	-9.599	-9.599	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.091	0.054	33.424	0.240	0.240	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.112	-0.056	34.488	-0.306	-0.306	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.083	0.058	33.621	0.252	0.252	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.130	-0.088	35.401	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.087	0.053	35.899	0.109	0.109	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.101	-0.046	38.345	0.104	0.104	0.000	0.000	0.000	0.000
36	A	38	HIS	1	0.885	0.923	40.399	7.834	7.834	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.769	-0.849	42.676	-6.719	-6.719	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.108	-0.021	42.876	-0.267	-0.267	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.017	-0.001	39.687	0.040	0.040	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.799	-0.880	42.107	-7.285	-7.285	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-1.005	-1.016	43.129	-7.090	-7.090	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.952	-0.970	43.484	-7.556	-7.556	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.859	0.900	37.937	8.161	8.161	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.032	-0.003	38.811	-0.240	-0.240	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.048	-0.008	39.162	-0.254	-0.254	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.032	-0.016	38.002	-0.306	-0.306	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.736	0.820	30.202	9.917	9.917	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.016	0.028	34.498	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.086	0.047	35.345	-0.242	-0.242	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.876	-0.902	30.840	-10.498	-10.498	0.000	0.000	0.000	0.000
51	A	53	MET	0	-0.029	-0.016	29.547	-0.523	-0.523	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.874	-0.933	30.906	-9.076	-9.076	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.948	-0.979	30.752	-10.757	-10.757	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.015	-0.006	25.595	-0.343	-0.343	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.018	-0.009	26.883	-0.612	-0.612	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.008	0.004	27.822	-0.254	-0.254	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.748	-0.869	25.894	-12.045	-12.045	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.047	-0.017	20.889	-0.584	-0.584	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.052	0.026	23.711	-0.466	-0.466	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.020	-0.008	26.157	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.112	-0.079	17.876	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.035	-0.016	20.750	-0.494	-0.494	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.016	0.015	22.526	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.834	-0.879	22.411	-13.598	-13.598	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-1.049	-1.038	21.202	-14.344	-14.344	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.885	0.939	24.618	12.129	12.129	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.015	0.031	27.523	0.365	0.365	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.050	0.023	29.440	0.434	0.434	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.079	-0.044	30.178	-0.267	-0.267	0.000	0.000	0.000	0.000
70	A	72	PHE	0	0.126	0.057	29.020	0.150	0.150	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.059	-0.047	32.775	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.001	0.028	34.923	0.083	0.083	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.079	-0.052	38.106	0.117	0.117	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.822	-0.925	41.954	-7.404	-7.404	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.063	0.019	43.958	0.127	0.127	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.961	-0.977	47.169	-6.362	-6.362	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.670	0.807	42.984	7.536	7.536	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.816	-0.912	43.583	-7.500	-7.500	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.114	0.073	46.890	0.039	0.039	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.129	-0.079	49.884	0.095	0.095	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.064	-0.040	44.478	0.096	0.096	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.133	0.079	47.144	0.021	0.021	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.950	0.966	48.055	6.065	6.065	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.719	0.851	49.701	6.261	6.261	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.027	-0.022	43.587	0.072	0.072	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.032	0.047	47.493	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.033	0.016	43.186	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.141	-0.109	47.128	0.140	0.140	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.794	-0.862	45.555	-6.517	-6.517	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.913	-0.967	45.289	-7.205	-7.205	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.835	-0.928	41.202	-7.699	-7.699	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.009	-0.004	40.522	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.018	-0.022	35.570	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	96	TYR	0	0.087	0.053	38.789	0.108	0.108	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.012	-0.007	36.394	-0.257	-0.257	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.026	-0.017	38.791	0.223	0.223	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.897	0.952	37.348	8.215	8.215	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.959	-0.989	39.985	-7.663	-7.663	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-1.058	-1.028	42.293	-6.775	-6.775	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.943	-0.960	42.742	-7.479	-7.479	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.046	-0.045	43.098	-0.178	-0.178	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.078	0.052	39.378	0.097	0.097	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.904	-0.959	41.145	-7.221	-7.221	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.059	-0.043	34.025	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.864	-0.928	39.701	-7.481	-7.481	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.040	0.024	36.871	0.059	0.059	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.837	-0.893	31.538	-10.070	-10.070	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.039	-0.007	32.704	-0.258	-0.258	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.052	-0.062	28.921	-0.286	-0.286	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.036	-0.037	25.647	0.046	0.046	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.962	-0.974	25.114	-12.646	-12.646	0.000	0.000	0.000	0.000
112	A	114	THR	0	0.091	0.033	26.734	-0.086	-0.086	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.028	-0.008	29.889	0.188	0.188	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.064	-0.038	24.565	0.029	0.029	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.953	-0.973	27.295	-11.290	-11.290	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.096	0.056	29.280	0.126	0.126	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.028	-0.032	30.438	0.229	0.229	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.108	-0.059	26.198	-0.133	-0.133	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.840	-0.916	30.554	-9.555	-9.555	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.011	0.001	33.837	0.279	0.279	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.088	-0.044	30.181	0.171	0.171	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.964	-0.970	32.560	-9.647	-9.647	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.991	-1.009	35.330	-8.053	-8.053	0.000	0.000	0.000	0.000
124	A	126	PRO	0	-0.006	0.010	38.933	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.056	-0.037	41.775	0.195	0.195	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.875	-0.912	37.134	-8.604	-8.604	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.079	-0.062	40.928	0.297	0.297	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.036	0.036	41.557	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-1.048	-1.022	40.965	-7.325	-7.325	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.011	-0.030	43.105	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.886	-0.959	43.017	-6.821	-6.821	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.885	0.937	37.132	8.341	8.341	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.709	-0.827	38.770	-8.058	-8.058	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.020	0.008	40.455	0.055	0.055	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.079	-0.052	41.165	0.142	0.142	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.041	-0.016	37.798	-0.208	-0.208	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.094	0.039	39.534	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.971	-0.992	42.451	-6.716	-6.716	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.085	-0.053	39.254	0.163	0.163	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.005	0.028	39.121	-0.108	-0.108	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.848	-0.937	41.138	-6.984	-6.984	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.816	-0.904	38.360	-8.146	-8.146	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.811	-0.895	41.043	-7.492	-7.492	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.057	-0.012	43.063	0.109	0.109	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.826	0.906	44.128	6.970	6.970	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.001	0.011	45.858	0.226	0.226	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.029	-0.010	46.652	-0.132	-0.132	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.041	0.029	48.995	0.188	0.188	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.093	-0.032	50.335	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.054	0.023	50.406	0.194	0.194	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.876	0.930	53.227	5.438	5.438	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.039	-0.043	51.246	0.014	0.014	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.922	0.952	47.231	6.571	6.571	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.871	-0.908	49.749	-6.288	-6.288	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.096	-0.046	52.849	0.160	0.160	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.856	-0.932	54.085	-5.766	-5.766	0.000	0.000	0.000	0.000
157	A	159	HIS	0	0.034	0.005	55.624	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	160	TYR	0	0.012	0.012	45.558	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.832	0.915	50.759	5.816	5.816	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.080	0.044	51.467	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.015	-0.006	47.687	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.850	0.920	44.413	7.053	7.053	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.945	-0.972	47.429	-6.300	-6.300	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.008	-0.011	49.171	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.002	0.006	45.324	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.880	-0.944	44.187	-7.203	-7.203	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.955	-0.966	45.016	-6.653	-6.653	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.033	-0.021	45.463	0.079	0.079	0.000	0.000	0.000	0.000
169	A	171	HIS	0	-0.006	0.026	37.788	0.018	0.018	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.056	-0.040	36.910	0.031	0.031	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.009	-0.018	39.479	-0.098	-0.098	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.028	0.024	41.124	0.031	0.031	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.017	0.023	40.502	0.056	0.056	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.032	0.009	42.485	0.247	0.247	0.000	0.000	0.000	0.000
175	A	177	PHE	0	0.051	0.018	40.204	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.021	-0.019	45.125	0.248	0.248	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.033	-0.007	45.997	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	180	PHE	0	0.020	-0.010	46.899	0.169	0.169	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.820	-0.885	48.421	-6.360	-6.360	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.006	-0.008	50.398	0.006	0.006	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.748	0.843	47.852	6.647	6.647	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.076	0.048	46.905	0.063	0.063	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.046	0.030	49.857	0.028	0.028	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.815	0.897	52.894	5.620	5.620	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.792	0.897	48.802	6.606	6.606	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.144	0.075	47.886	0.068	0.068	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.005	0.027	52.228	0.116	0.116	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.017	-0.009	51.793	0.144	0.144	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.794	0.893	55.867	5.302	5.302	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.070	-0.050	56.373	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.042	-0.044	56.191	0.041	0.041	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.776	-0.858	56.983	-5.346	-5.346	0.000	0.000	0.000	0.000
193	A	195	ILE	0	0.037	0.004	52.074	-0.078	-0.078	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.873	-0.936	52.117	-5.821	-5.821	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.015	-0.001	50.819	-0.117	-0.117	0.000	0.000	0.000	0.000
196	A	198	TYR	0	-0.045	-0.028	48.318	0.132	0.132	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.759	-0.862	48.738	-6.219	-6.219	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.026	0.026	45.236	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	201	PHE	0	0.014	-0.009	42.152	0.085	0.085	0.000	0.000	0.000	0.000
200	A	202	MET	0	0.002	0.029	47.329	0.173	0.173	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.936	-0.975	49.326	-6.380	-6.380	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-1.032	-1.015	50.866	-5.502	-5.502	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.056	-0.010	52.584	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.021	0.006	54.029	0.164	0.164	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.095	-0.051	55.435	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	208	ILE	0	0.031	0.023	53.536	0.082	0.082	0.000	0.000	0.000	0.000
207	A	209	PRO	0	0.009	0.009	57.948	0.045	0.045	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.994	-0.985	61.755	-4.907	-4.907	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.805	0.913	59.996	5.282	5.282	0.000	0.000	0.000	0.000
210	A	212	PRO	0	-0.237	-0.155	59.654	0.101	0.101	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.034	0.021	57.226	0.100	0.100	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.065	-0.071	57.588	-0.073	-0.073	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.890	-0.945	53.037	-6.055	-6.055	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.841	-0.904	55.129	-5.557	-5.557	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.953	-0.964	57.501	-5.280	-5.280	0.000	0.000	0.000	0.000
216	A	218	ILE	0	-0.022	-0.010	52.232	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	219	VAL	0	0.064	0.038	51.713	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.063	-0.036	53.803	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	221	PHE	0	0.022	0.001	54.623	0.031	0.031	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.013	0.015	49.348	0.004	0.004	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.824	-0.915	50.773	-6.387	-6.387	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-1.052	-1.028	53.297	-5.441	-5.441	0.000	0.000	0.000	0.000
223	A	225	HIS	1	0.804	0.893	53.515	5.813	5.813	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.890	0.931	45.734	6.770	6.770	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.803	0.913	49.276	5.868	5.868	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.012	0.006	48.360	0.080	0.080	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.027	-0.028	50.462	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.014	-0.002	46.279	0.013	0.013	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.809	0.882	45.347	6.530	6.530	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.924	0.981	35.975	8.707	8.707	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.040	-0.017	39.927	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	LYS	1	0.864	0.943	37.557	8.064	8.064	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.033	0.012	33.272	0.158	0.158	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.861	-0.954	34.743	-8.992	-8.992	0.000	0.000	0.000	0.000
235	A	237	SER	0	0.008	-0.012	36.281	0.024	0.024	0.000	0.000	0.000	0.000
236	A	238	MET	0	-0.067	-0.022	37.492	0.120	0.120	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.052	-0.027	38.677	0.163	0.163	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.792	-0.859	43.150	-7.141	-7.141	0.000	0.000	0.000	0.000
239	A	241	THR	0	-0.047	-0.033	43.331	0.189	0.189	0.000	0.000	0.000	0.000
240	A	242	TRP	0	-0.052	-0.012	44.458	0.131	0.131	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.861	-0.958	45.996	-6.835	-6.835	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.806	-0.865	48.697	-6.092	-6.092	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.921	-0.960	50.698	-6.054	-6.054	0.000	0.000	0.000	0.000
244	A	246	MET	0	-0.008	0.015	52.548	0.053	0.053	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.969	-0.990	55.669	-5.390	-5.390	0.000	0.000	0.000	0.000
246	A	248	GLY	0	-0.067	-0.032	55.863	0.092	0.092	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.036	-0.012	54.453	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	250	HIS	1	0.864	0.924	48.960	6.498	6.498	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.049	0.036	51.138	0.014	0.014	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.036	-0.023	45.559	-0.098	-0.098	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.023	0.018	46.229	0.092	0.092	0.000	0.000	0.000	0.000
252	A	254	PHE	0	-0.008	-0.011	40.799	-0.144	-0.144	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.031	0.010	41.107	0.157	0.157	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.897	-0.945	35.386	-8.960	-8.960	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.978	-0.997	36.340	-8.374	-8.374	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.095	-0.052	33.223	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.865	-0.925	35.160	-8.167	-8.167	0.000	0.000	0.000	0.000
258	A	260	PRO	0	-0.153	-0.078	37.633	0.106	0.106	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.825	-0.907	40.590	-7.255	-7.255	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.012	0.005	40.728	0.143	0.143	0.000	0.000	0.000	0.000
261	A	263	TYR	0	-0.068	-0.040	39.982	0.092	0.092	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-1.022	-1.016	41.959	-6.748	-6.748	0.000	0.000	0.000	0.000
263	A	265	PHE	0	0.082	0.033	45.005	0.151	0.151	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.001	0.007	41.120	0.132	0.132	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.892	-0.935	44.739	-6.948	-6.948	0.000	0.000	0.000	0.000
266	A	268	ILE	0	-0.058	-0.022	47.221	0.175	0.175	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.011	-0.009	46.144	0.141	0.141	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.839	0.909	43.131	7.297	7.297	0.000	0.000	0.000	0.000
269	A	271	SER	0	-0.056	-0.022	49.226	0.141	0.141	0.000	0.000	0.000	0.000
270	A	272	VAL	0	0.021	0.009	52.663	0.095	0.095	0.000	0.000	0.000	0.000
271	A	273	ALA	0	-0.002	-0.002	50.979	0.098	0.098	0.000	0.000	0.000	0.000
272	A	274	GLN	0	-0.086	-0.058	50.442	0.142	0.142	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-1.019	-1.000	54.297	-5.280	-5.280	0.000	0.000	0.000	0.000
274	A	276	ASN	0	-0.058	-0.028	56.692	0.174	0.174	0.000	0.000	0.000	0.000
275	A	277	THR	0	-0.007	0.006	55.014	0.008	0.008	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-1.026	-1.012	56.776	-5.248	-5.248	0.000	0.000	0.000	0.000
277	A	279	ASN	0	-0.027	-0.022	58.766	0.045	0.045	0.000	0.000	0.000	0.000
278	A	280	PRO	0	-0.051	-0.038	58.102	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.950	-0.967	57.858	-5.307	-5.307	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.009	-0.014	54.961	-0.094	-0.094	0.000	0.000	0.000	0.000
281	A	283	SER	0	-0.040	-0.023	50.637	-0.077	-0.077	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.012	0.022	48.234	0.004	0.004	0.000	0.000	0.000	0.000
283	A	285	ILE	0	-0.007	-0.001	44.419	-0.087	-0.087	0.000	0.000	0.000	0.000
284	A	286	TRP	0	0.016	-0.004	38.510	0.028	0.028	0.000	0.000	0.000	0.000
285	A	287	ILE	0	-0.028	-0.019	39.170	-0.135	-0.135	0.000	0.000	0.000	0.000
286	A	288	ASP	-1	-0.709	-0.863	35.978	-8.717	-8.717	0.000	0.000	0.000	0.000
287	A	289	PRO	0	-0.043	-0.032	36.207	-0.149	-0.149	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.933	-0.968	31.725	-9.799	-9.799	0.000	0.000	0.000	0.000
289	A	291	ASP	-1	-0.900	-0.947	31.393	-9.657	-9.657	0.000	0.000	0.000	0.000
290	A	292	PHE	0	-0.003	0.001	32.803	-0.156	-0.156	0.000	0.000	0.000	0.000
291	A	293	PRO	0	0.036	0.010	28.930	0.105	0.105	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.117	-0.074	28.876	0.025	0.025	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.037	-0.010	32.523	0.163	0.163	0.000	0.000	0.000	0.000
294	A	296	VAL	0	0.094	0.066	34.520	0.281	0.281	0.000	0.000	0.000	0.000
295	A	297	PRO	0	-0.032	-0.011	34.959	0.221	0.221	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.077	-0.044	37.936	0.247	0.247	0.000	0.000	0.000	0.000
297	A	299	TRP	0	0.103	0.048	37.711	0.213	0.213	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.830	-0.886	39.124	-7.988	-7.988	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.811	0.894	41.631	7.534	7.534	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.140	-0.082	43.743	0.161	0.161	0.000	0.000	0.000	0.000
301	A	303	PHE	0	0.018	-0.003	44.504	0.129	0.129	0.000	0.000	0.000	0.000
302	A	304	ASP	-1	-1.063	-1.007	46.623	-6.467	-6.467	0.000	0.000	0.000	0.000
303	A	305	ILE	0	0.007	0.016	44.268	0.092	0.092	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.912	-0.931	41.476	-7.846	-7.846	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.010	-0.034	38.764	0.077	0.077	0.000	0.000	0.000	0.000
306	A	308	SER	0	-0.109	-0.059	38.410	-0.110	-0.110	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.005	0.011	39.502	0.007	0.007	0.000	0.000	0.000	0.000
308	A	310	PRO	0	0.014	0.014	42.941	-0.079	-0.079	0.000	0.000	0.000	0.000
309	A	311	GLN	0	-0.079	-0.047	44.440	0.285	0.285	0.000	0.000	0.000	0.000
310	A	312	ILE	0	0.018	-0.006	46.726	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	313	GLY	0	0.031	0.017	49.581	0.091	0.091	0.000	0.000	0.000	0.000
312	A	314	VAL	0	-0.007	0.007	51.199	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	315	VAL	0	0.007	-0.007	48.758	0.034	0.034	0.000	0.000	0.000	0.000
314	A	316	ASN	0	0.015	0.008	52.071	0.036	0.036	0.000	0.000	0.000	0.000
315	A	317	VAL	0	0.004	0.005	50.366	-0.100	-0.100	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.124	-0.071	51.229	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-1.018	-1.022	52.817	-5.919	-5.919	0.000	0.000	0.000	0.000
318	A	320	ALA	0	-0.026	-0.004	48.626	-0.072	-0.072	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.943	-0.970	50.527	-5.866	-5.866	0.000	0.000	0.000	0.000
320	A	322	SER	0	-0.020	-0.011	51.060	-0.073	-0.073	0.000	0.000	0.000	0.000
321	A	323	VAL	0	-0.052	-0.021	53.124	0.073	0.073	0.000	0.000	0.000	0.000
322	A	324	TRP	0	0.020	-0.013	46.859	-0.050	-0.050	0.000	0.000	0.000	0.000
323	A	325	MET	0	-0.004	0.031	52.136	0.095	0.095	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.933	-0.963	51.513	-5.857	-5.857	0.000	0.000	0.000	0.000
325	A	327	MET	0	-0.031	-0.018	48.886	0.026	0.026	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.771	-0.864	46.997	-6.650	-6.650	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-1.054	-1.035	48.373	-6.132	-6.132	0.000	0.000	0.000	0.000
328	A	330	GLU	-1	-1.058	-1.035	51.055	-5.626	-5.626	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-1.021	-1.021	46.405	-6.755	-6.755	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.836	-0.950	46.895	-6.810	-6.810	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.108	-0.046	50.059	0.106	0.106	0.000	0.000	0.000	0.000
332	A	334	PRO	0	-0.044	-0.012	52.761	0.088	0.088	0.000	0.000	0.000	0.000
333	A	335	SER	0	-0.059	-0.057	53.761	-0.091	-0.091	0.000	0.000	0.000	0.000
334	A	336	ALA	0	0.068	0.027	53.986	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.899	-0.940	55.234	-5.481	-5.481	0.000	0.000	0.000	0.000
336	A	338	GLU	-1	-0.939	-0.967	57.199	-5.469	-5.469	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.021	-0.007	51.088	0.013	0.013	0.000	0.000	0.000	0.000
338	A	340	GLU	-1	-0.904	-0.940	55.718	-5.410	-5.410	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.963	-0.986	58.260	-5.051	-5.051	0.000	0.000	0.000	0.000
340	A	342	TRP	0	0.009	-0.004	54.446	0.024	0.024	0.000	0.000	0.000	0.000
341	A	343	LEU	0	-0.003	-0.013	54.258	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	344	GLU	-1	-1.009	-0.995	58.363	-4.992	-4.992	0.000	0.000	0.000	0.000
343	A	345	ASP	-1	-1.018	-1.008	61.608	-5.001	-5.001	0.000	0.000	0.000	0.000
344	A	346	VAL	0	-0.148	-0.077	57.434	0.051	0.051	0.000	0.000	0.000	0.000
345	A	347	LEU	-1	-1.021	-0.983	57.184	-5.189	-5.189	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)