FMO DATABASE

FMODB ID: 7KJ5K

Calculation Name: 1MPG-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MPG

Chain ID: A

ChEMBL ID:

UniProt ID: P04395

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3988740.024002
FMO2-HF: Nuclear repulsion	3878446.450556
FMO2-HF: Total energy	-110293.573446
FMO2-MP2: Total energy	-110614.357612

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:1:MET)

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

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.
-74.002	-79.158	32.881	-10.47	-17.254	-0.124

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.739 / q_NPA : 0.899

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	3	THR	0	0.005	0.004	3.452	-7.317	-5.551	-0.004	-0.892	-0.870	-0.001
60	A	60	HIS	0	0.012	0.005	3.724	-10.652	-10.448	0.001	-0.055	-0.149	0.000
61	A	61	ILE	0	-0.015	-0.003	3.497	5.537	6.249	0.001	-0.221	-0.493	-0.001
62	A	62	ASN	0	-0.018	-0.042	1.873	-40.598	-46.611	24.877	-9.987	-8.877	-0.073
63	A	63	LEU	0	0.018	0.012	2.261	7.709	3.447	3.901	3.543	-3.182	-0.009
64	A	64	SER	0	0.033	0.038	2.891	-4.697	-3.025	0.234	-0.826	-1.080	-0.012
68	A	68	GLU	-1	-0.795	-0.883	2.405	-59.853	-59.088	3.871	-2.032	-2.603	-0.028
4	A	4	LEU	0	-0.006	0.002	5.980	4.847	4.847	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.027	0.011	9.410	0.405	0.405	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.001	0.016	11.405	0.786	0.786	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.030	0.012	15.334	-0.518	-0.518	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.019	0.004	17.963	0.186	0.186	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.039	0.017	19.998	0.528	0.528	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.009	-0.055	16.310	0.048	0.048	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.880	-0.935	19.377	-13.789	-13.789	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.051	0.004	12.555	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.013	0.028	17.937	-0.235	-0.235	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.009	-0.014	20.669	0.093	0.093	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.023	0.000	16.922	0.331	0.331	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.001	0.000	14.382	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.055	0.032	18.526	0.277	0.277	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.049	-0.032	21.790	0.592	0.592	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.001	-0.008	16.664	0.499	0.499	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.050	0.025	20.503	0.203	0.203	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.043	-0.017	21.518	0.417	0.417	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.771	0.870	23.160	12.607	12.607	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.018	0.033	20.422	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.030	-0.017	21.095	0.644	0.644	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.049	0.011	20.794	-0.624	-0.624	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.008	-0.003	19.727	0.447	0.447	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.021	0.019	17.529	-0.388	-0.388	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.759	-0.850	16.097	-16.723	-16.723	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.025	-0.004	15.333	0.727	0.727	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.040	-0.017	15.536	-1.200	-1.200	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.012	0.014	15.981	1.015	1.015	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.874	-0.940	16.286	-15.804	-15.804	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.033	-0.023	13.527	-0.228	-0.228	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.029	-0.018	10.701	-2.361	-2.361	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.010	-0.029	11.324	1.829	1.829	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.013	0.001	10.886	-2.683	-2.683	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.760	0.843	11.368	19.874	19.874	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.023	0.007	11.371	-1.660	-1.660	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.066	-0.036	10.137	0.259	0.259	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.079	0.039	12.406	-0.277	-0.277	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.031	-0.026	11.804	0.137	0.137	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.007	0.006	14.522	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.834	-0.921	16.709	-13.653	-13.653	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.044	0.001	11.163	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.817	0.872	12.313	14.334	14.334	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.036	0.014	9.008	-0.590	-0.590	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.012	0.006	8.378	0.931	0.931	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.016	-0.010	6.782	-3.158	-3.158	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.015	-0.001	6.527	3.904	3.904	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.021	-0.019	6.317	-6.136	-6.136	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.035	0.013	6.377	3.925	3.925	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.018	-0.004	7.899	-3.170	-3.170	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.817	-0.906	9.100	-24.818	-24.818	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.025	-0.011	10.858	0.816	0.816	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.020	0.026	14.298	0.936	0.936	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.831	0.900	11.220	21.045	21.045	0.000	0.000	0.000	0.000
57	A	57	HIS	1	0.896	0.964	12.836	19.460	19.460	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.011	-0.004	7.422	0.068	0.068	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.021	-0.006	8.049	-0.202	-0.202	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.049	0.001	5.274	-0.972	-0.972	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.031	0.028	6.262	0.396	0.396	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.021	-0.023	6.236	1.296	1.296	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.051	-0.024	5.872	0.197	0.197	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.005	0.015	8.757	1.450	1.450	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.062	0.040	5.448	0.379	0.379	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.002	-0.005	7.045	-0.538	-0.538	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.751	-0.880	9.832	-18.381	-18.381	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.021	-0.006	7.210	1.160	1.160	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.028	-0.016	5.620	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.007	0.014	9.255	1.357	1.357	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.840	0.932	11.876	19.635	19.635	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.002	0.015	8.720	0.995	0.995	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.083	-0.059	11.993	1.423	1.423	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.870	0.938	13.779	19.195	19.195	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.027	-0.003	13.919	1.123	1.123	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.049	0.001	11.664	0.943	0.943	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.665	-0.795	15.588	-14.500	-14.500	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.001	0.001	11.501	0.589	0.589	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.060	-0.047	15.972	0.540	0.540	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.046	-0.002	18.846	0.936	0.936	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.051	0.026	20.914	-0.252	-0.252	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.045	0.014	22.100	0.656	0.656	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.005	-0.004	23.929	0.278	0.278	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.005	0.008	27.218	0.441	0.441	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	0.009	25.991	0.385	0.385	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.043	-0.049	26.582	0.588	0.588	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.001	0.013	30.320	0.349	0.349	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.026	-0.003	32.282	0.326	0.326	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.031	-0.018	30.243	0.264	0.264	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.034	0.021	33.952	0.248	0.248	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.876	0.914	34.480	7.647	7.647	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.059	-0.010	33.383	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.061	0.026	30.837	-0.188	-0.188	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.016	-0.014	30.287	-0.326	-0.326	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.009	0.012	31.571	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.882	0.936	26.320	10.873	10.873	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.065	0.040	26.484	-0.265	-0.265	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.014	-0.008	22.760	-0.287	-0.287	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.022	0.005	21.811	-0.791	-0.791	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.816	0.911	18.632	15.879	15.879	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.014	-0.005	21.825	0.440	0.440	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.018	-0.005	19.805	-0.661	-0.661	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.033	19.400	0.766	0.766	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.106	-0.046	18.747	0.282	0.282	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.059	0.035	13.182	-0.555	-0.555	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.747	-0.907	15.895	-14.691	-14.691	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.038	0.030	18.571	0.393	0.393	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.053	0.029	22.096	0.656	0.656	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.786	-0.843	18.423	-15.047	-15.047	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.056	-0.041	21.899	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.052	0.019	23.569	0.415	0.415	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.005	0.002	25.485	0.461	0.461	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.789	0.864	20.085	14.521	14.521	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.037	-0.013	26.588	0.254	0.254	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.009	0.005	29.105	0.403	0.403	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.009	-0.018	27.970	0.353	0.353	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.008	-0.003	30.573	0.136	0.136	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.054	-0.034	31.700	0.351	0.351	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.053	-0.034	35.267	0.122	0.122	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.003	0.019	33.466	0.189	0.189	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.041	0.019	34.579	-0.194	-0.194	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.042	0.011	28.090	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.084	0.044	29.537	-0.231	-0.231	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.035	-0.015	30.656	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.061	0.024	29.775	0.036	0.036	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.044	0.042	26.073	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.930	0.968	27.017	9.157	9.157	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.067	-0.025	29.505	0.057	0.057	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.019	-0.012	24.510	0.051	0.051	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.017	0.012	25.011	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.848	0.918	26.053	8.948	8.948	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.003	0.001	26.839	0.100	0.100	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.027	0.001	22.593	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.034	-0.016	24.325	-0.137	-0.137	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.006	0.013	26.041	0.120	0.120	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.013	-0.038	26.573	0.280	0.280	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.037	0.027	22.352	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.856	-0.916	19.578	-12.555	-12.555	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.835	0.903	18.677	12.254	12.254	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.024	0.009	12.034	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.902	-0.954	15.853	-13.783	-13.783	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.886	-0.959	10.194	-20.314	-20.314	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.064	-0.025	9.250	-0.975	-0.975	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.070	0.047	14.233	0.262	0.262	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.853	-0.935	14.800	-16.235	-16.235	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.082	-0.053	13.417	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.055	-0.027	16.784	0.424	0.424	0.000	0.000	0.000	0.000
154	A	154	CYS	0	0.008	0.024	15.836	-0.836	-0.836	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.000	-0.017	17.502	0.875	0.875	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.009	-0.006	19.884	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.063	0.038	20.605	0.057	0.057	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.005	-0.006	22.682	0.405	0.405	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.086	0.032	23.541	0.300	0.300	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.897	0.967	25.737	10.601	10.601	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.018	-0.019	26.291	0.291	0.291	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.001	0.000	29.140	0.299	0.299	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.015	0.001	30.978	0.314	0.314	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.023	-0.002	31.323	0.092	0.092	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.820	-0.906	33.199	-7.457	-7.457	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.011	-0.012	36.199	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.008	-0.024	38.084	-0.060	-0.060	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.033	0.025	35.151	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.013	0.002	31.111	-0.168	-0.168	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.942	0.976	34.791	7.159	7.159	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.016	-0.009	37.319	0.021	0.021	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.016	0.008	30.965	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.044	-0.015	34.682	-0.144	-0.144	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.056	-0.010	32.420	-0.112	-0.112	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.019	-0.002	37.468	0.176	0.176	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.035	0.018	38.916	-0.160	-0.160	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.864	0.920	39.527	6.954	6.954	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.878	0.950	34.458	8.435	8.435	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.056	0.021	35.010	-0.232	-0.232	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.813	-0.908	35.333	-7.409	-7.409	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.010	0.018	35.208	-0.089	-0.089	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.042	-0.025	29.741	-0.235	-0.235	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.051	0.032	31.349	-0.234	-0.234	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.001	0.009	33.240	0.026	0.026	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.026	-0.015	27.769	-0.120	-0.120	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.017	-0.004	28.510	-0.292	-0.292	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.007	-0.010	29.226	-0.196	-0.196	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.035	0.016	31.237	-0.114	-0.114	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.043	-0.031	25.736	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.062	-0.028	26.604	-0.323	-0.323	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.921	-0.962	28.441	-8.773	-8.773	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.030	0.003	27.855	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.046	-0.019	28.856	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.033	-0.014	26.293	0.142	0.142	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.009	-0.011	27.438	-0.341	-0.341	0.000	0.000	0.000	0.000
196	A	196	MET	0	0.012	0.010	21.486	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.013	-0.010	21.900	-0.852	-0.852	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.023	-0.002	23.538	0.542	0.542	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.003	0.012	26.084	0.017	0.017	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.012	-0.017	29.450	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.856	-0.930	31.531	-8.470	-8.470	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.040	0.009	30.354	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.879	-0.946	33.058	-8.557	-8.557	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.051	0.040	36.641	0.264	0.264	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.027	0.038	32.292	0.127	0.127	0.000	0.000	0.000	0.000
206	A	206	MET	0	0.005	0.023	33.083	-0.059	-0.059	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.849	0.931	34.958	7.887	7.887	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.001	-0.017	35.810	0.220	0.220	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.004	0.021	30.769	0.073	0.073	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.083	-0.056	35.195	0.152	0.152	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.047	-0.027	38.328	0.230	0.230	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.005	0.001	32.016	0.067	0.067	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.029	0.016	37.646	0.063	0.063	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.027	0.000	37.348	-0.183	-0.183	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.028	0.000	32.705	-0.201	-0.201	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.041	0.024	36.491	0.178	0.178	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.875	0.899	36.576	7.499	7.499	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.050	-0.021	31.654	-0.201	-0.201	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.031	0.021	31.715	-0.154	-0.154	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.047	0.029	31.718	-0.348	-0.348	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.044	-0.053	31.992	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.029	0.016	27.110	-0.513	-0.513	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.002	0.006	25.243	-0.439	-0.439	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.036	0.019	27.050	-0.429	-0.429	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.031	-0.012	26.205	-0.419	-0.419	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.857	0.919	21.605	12.966	12.966	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.029	-0.002	22.652	-0.723	-0.723	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.043	-0.041	22.831	-0.150	-0.150	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.020	-0.004	20.476	-0.494	-0.494	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.072	0.033	23.952	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.872	0.947	22.320	13.719	13.719	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.756	-0.847	28.295	-9.069	-9.069	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	0.006	30.310	0.364	0.364	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.025	-0.008	32.453	-0.088	-0.088	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.021	0.011	31.726	0.124	0.124	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.011	0.013	35.863	0.080	0.080	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.840	-0.916	38.745	-7.594	-7.594	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.750	-0.878	34.539	-9.131	-9.131	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.008	0.006	37.325	0.190	0.190	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.021	0.024	33.357	0.179	0.179	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.030	-0.015	34.510	0.142	0.142	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.877	0.929	38.041	7.767	7.767	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.013	0.011	39.924	0.096	0.096	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.806	0.900	34.438	8.908	8.908	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.016	-0.017	38.255	0.048	0.048	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.049	0.020	42.922	0.099	0.099	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.012	0.012	45.900	0.112	0.112	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.057	-0.002	45.011	0.100	0.100	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.019	-0.013	46.124	-0.133	-0.133	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.013	-0.025	43.006	-0.075	-0.075	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.015	0.010	43.656	-0.149	-0.149	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.070	0.050	45.712	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.028	0.025	40.406	-0.071	-0.071	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.915	0.954	38.761	7.897	7.897	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.983	0.992	41.624	6.671	6.671	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.025	0.009	40.838	0.043	0.043	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.042	0.007	37.852	-0.063	-0.063	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.918	-0.949	38.407	-7.821	-7.821	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.883	0.960	39.496	7.404	7.404	0.000	0.000	0.000	0.000
260	A	260	TRP	0	0.031	0.018	34.801	-0.054	-0.054	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.830	0.938	34.722	7.688	7.688	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.033	-0.008	32.596	0.163	0.163	0.000	0.000	0.000	0.000
263	A	263	TRP	0	0.040	-0.009	27.725	-0.524	-0.524	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.853	0.891	31.133	8.638	8.638	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.009	-0.026	28.106	0.222	0.222	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.057	-0.058	22.856	-0.050	-0.050	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.050	0.027	28.562	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	-0.004	30.089	0.168	0.168	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.046	-0.005	25.214	0.070	0.070	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.029	0.003	28.321	0.090	0.090	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.001	0.020	30.776	0.158	0.158	0.000	0.000	0.000	0.000
272	A	272	TRP	0	-0.057	-0.045	28.093	-0.087	-0.087	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.009	0.012	26.688	0.082	0.082	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.040	-0.024	31.059	-0.128	-0.128	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.856	-0.940	34.064	-8.786	-8.786	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.012	0.000	36.618	0.198	0.198	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.061	-0.031	36.975	0.105	0.105	0.000	0.000	0.000	0.000
278	A	278	GLN	0	0.029	0.012	39.077	0.122	0.122	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.083	-0.040	42.082	-0.105	-0.105	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.842	-0.928	43.257	-7.454	-7.454	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.980	-0.997	45.524	-6.313	-6.313	0.000	0.000	0.000	0.000
282	A	282	ALA	-1	-0.976	-0.978	49.309	-6.177	-6.177	0.000	0.000	0.000	0.000

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