FMO DATABASE

FMODB ID: 2RVLR

Calculation Name: 6FM6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | triethylene glycol

Ligand 3-letter code: SO4 | PGE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6FM6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A175

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	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5809122.354528
FMO2-HF: Nuclear repulsion	5672335.040558
FMO2-HF: Total energy	-136787.31397
FMO2-MP2: Total energy	-137186.87608

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-3.77	1.487	0.549	-2.171	-3.637	0.012

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.035

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	6	MET	0	0.056	0.032	3.872	3.754	5.119	-0.010	-0.553	-0.802	0.002
5	A	8	ASN	0	0.067	0.029	4.494	0.586	0.677	-0.001	-0.005	-0.085	0.000
6	A	9	ILE	0	-0.014	0.007	2.670	-0.154	2.104	0.380	-1.110	-1.529	0.009
353	A	356	HIS	0	-0.016	0.001	2.703	2.465	4.008	0.180	-0.503	-1.221	0.001
4	A	7	ALA	0	0.025	0.016	6.195	2.213	2.213	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.012	-0.014	5.823	0.912	0.912	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.923	-0.958	9.074	-0.292	-0.292	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.941	0.965	5.575	-12.219	-12.219	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.031	-0.004	9.616	0.322	0.322	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.001	-0.013	11.561	-0.174	-0.174	0.000	0.000	0.000	0.000
12	A	15	GLN	0	0.019	0.000	13.453	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.016	0.005	13.925	-0.137	-0.137	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.029	-0.009	16.398	-0.126	-0.126	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.042	-0.038	17.426	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.936	-0.957	19.516	0.797	0.797	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.806	-0.879	21.091	1.163	1.163	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.091	-0.078	21.344	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.926	0.971	24.042	-0.526	-0.526	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.052	-0.005	20.780	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	24	PRO	0	-0.030	-0.007	23.731	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.059	0.020	22.808	-0.089	-0.089	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.044	-0.012	18.110	0.100	0.100	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.005	0.012	19.390	-0.138	-0.138	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.013	-0.010	13.988	0.171	0.171	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.016	-0.004	16.430	-0.279	-0.279	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.014	-0.004	11.638	0.296	0.296	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.025	0.001	14.900	-0.321	-0.321	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.923	0.948	9.024	3.060	3.060	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.899	-0.950	11.964	-3.857	-3.857	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.007	0.013	15.959	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.956	0.980	15.347	3.139	3.139	0.000	0.000	0.000	0.000
33	A	36	PRO	0	-0.026	-0.010	16.386	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	37	HIS	0	-0.032	-0.023	13.331	-0.697	-0.697	0.000	0.000	0.000	0.000
35	A	38	TYR	0	0.030	-0.002	15.438	0.387	0.387	0.000	0.000	0.000	0.000
36	A	39	PHE	0	0.013	0.004	10.800	-0.301	-0.301	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.025	-0.016	15.244	0.381	0.381	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.069	0.033	12.721	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.050	0.024	19.442	0.082	0.082	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.068	-0.056	22.958	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.040	0.017	26.410	0.060	0.060	0.000	0.000	0.000	0.000
42	A	45	ASN	0	0.050	0.005	28.470	0.067	0.067	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.877	0.922	28.492	-0.147	-0.147	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.930	-0.951	31.936	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.028	-0.021	33.412	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.044	0.029	31.748	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.847	0.928	29.125	0.398	0.398	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.964	0.972	24.203	0.461	0.461	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.047	0.013	21.826	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.008	-0.005	22.299	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.778	-0.874	20.734	-0.974	-0.974	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.895	0.928	22.658	0.905	0.905	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.025	0.002	25.504	0.023	0.023	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.028	-0.013	26.574	0.013	0.013	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.028	-0.005	23.462	0.035	0.035	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.741	-0.833	28.400	0.057	0.057	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.009	-0.004	27.026	0.044	0.044	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.087	0.040	28.724	0.058	0.058	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.048	-0.019	30.655	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.038	0.031	25.677	0.017	0.017	0.000	0.000	0.000	0.000
61	A	64	SER	0	0.009	0.001	28.939	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.835	0.908	32.142	-0.308	-0.308	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.031	-0.015	28.015	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.057	0.036	28.812	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.021	-0.037	33.424	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.014	0.000	33.815	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	70	THR	0	0.001	-0.012	32.904	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.013	-0.005	35.376	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.022	0.006	38.743	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.024	-0.039	35.962	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	TYR	0	0.032	0.000	38.722	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.013	0.003	40.236	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.049	-0.008	41.733	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.079	-0.043	39.503	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.872	0.942	42.897	0.080	0.080	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.012	0.018	45.888	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.020	0.022	47.194	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.054	-0.053	42.540	0.012	0.012	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.879	0.913	46.021	-0.109	-0.109	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.006	-0.014	40.077	0.009	0.009	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.825	-0.890	44.157	0.151	0.151	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.735	-0.834	47.013	0.090	0.090	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.907	0.956	48.681	-0.146	-0.146	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.018	-0.002	47.573	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.027	-0.038	50.258	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.008	-0.001	52.694	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	HIS	1	0.802	0.874	50.189	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.014	0.016	51.768	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.072	0.035	53.732	0.008	0.008	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.012	-0.009	51.112	0.004	0.004	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.025	-0.010	51.539	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.028	0.035	55.877	0.009	0.009	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.063	-0.033	58.439	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.032	0.013	54.585	0.009	0.009	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.012	-0.007	51.101	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.007	-0.023	47.535	0.006	0.006	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.727	-0.825	52.048	0.121	0.121	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.840	0.901	52.277	-0.183	-0.183	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.015	0.017	46.234	0.011	0.011	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.004	-0.010	45.002	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	104	MET	0	0.008	0.009	44.709	0.013	0.013	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.042	0.012	40.779	0.006	0.006	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.020	0.026	40.557	0.013	0.013	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.008	0.017	41.798	0.018	0.018	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.013	0.022	38.254	0.016	0.016	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.049	-0.027	36.359	0.024	0.024	0.000	0.000	0.000	0.000
107	A	110	TYR	0	-0.014	-0.002	32.810	0.027	0.027	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.035	0.016	38.941	0.014	0.014	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.019	0.007	41.241	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.043	0.025	44.038	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.027	0.010	43.570	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.024	-0.002	43.232	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.072	0.049	42.090	0.021	0.021	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.028	0.014	35.658	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.032	0.016	38.129	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.041	0.012	41.921	0.004	0.004	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.022	0.009	45.195	0.006	0.006	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.870	-0.935	45.428	0.191	0.191	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.003	0.008	47.992	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.085	-0.039	48.692	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.779	-0.885	48.714	0.102	0.102	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.011	0.001	50.494	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.034	0.001	51.713	0.014	0.014	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.786	-0.884	52.685	0.085	0.085	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.865	0.928	53.430	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	129	MET	0	-0.009	0.011	48.568	0.011	0.011	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.864	0.939	51.403	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	131	GLN	0	0.076	0.042	53.913	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	TYR	0	-0.017	-0.009	46.592	0.011	0.011	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.036	-0.064	45.287	0.006	0.006	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.802	0.879	51.916	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	135	GLN	0	-0.007	0.000	55.203	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	TRP	0	-0.035	-0.005	47.057	0.003	0.003	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.000	0.003	52.398	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	138	PRO	0	-0.080	-0.042	49.188	0.009	0.009	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.015	0.028	45.516	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.056	-0.037	43.330	0.016	0.016	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.029	0.021	47.654	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.050	0.036	46.235	0.019	0.019	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.019	-0.010	42.756	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.062	-0.041	41.871	0.030	0.030	0.000	0.000	0.000	0.000
142	A	145	HIS	1	0.889	0.923	40.633	-0.366	-0.366	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.834	0.944	31.141	-0.575	-0.575	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.821	-0.943	38.405	0.393	0.393	0.000	0.000	0.000	0.000
145	A	148	TYR	0	-0.025	0.003	32.140	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.009	-0.015	36.508	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.011	-0.011	36.882	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.007	0.012	39.403	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.006	-0.004	40.376	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.001	-0.009	35.823	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.046	0.022	39.926	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.007	0.001	41.879	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.006	0.001	38.879	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.034	0.013	41.233	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	158	HIS	0	-0.010	-0.005	41.920	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.017	-0.013	45.349	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.019	0.016	43.018	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.012	0.010	44.121	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.001	0.017	45.722	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.073	-0.046	47.043	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.036	-0.017	44.614	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.024	0.016	48.826	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.044	-0.021	47.179	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.040	0.018	46.996	0.013	0.013	0.000	0.000	0.000	0.000
165	A	168	PHE	0	0.048	0.010	38.031	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.815	0.851	41.693	0.018	0.018	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.001	0.028	42.287	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.039	0.024	42.235	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.002	-0.005	36.560	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.061	-0.052	38.599	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.025	0.012	40.068	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.042	-0.013	41.132	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.018	-0.018	35.445	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.001	-0.010	33.252	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.024	0.015	34.840	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.855	0.928	36.435	0.170	0.170	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.075	-0.039	31.118	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.871	-0.912	31.284	-0.530	-0.530	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.076	-0.025	28.641	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	183	GLN	0	-0.020	-0.029	31.890	0.061	0.061	0.000	0.000	0.000	0.000
181	A	184	HIS	1	0.816	0.909	29.849	0.458	0.458	0.000	0.000	0.000	0.000
182	A	185	THR	0	0.025	0.030	30.646	0.024	0.024	0.000	0.000	0.000	0.000
183	A	186	TYR	0	0.037	0.014	32.478	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.007	0.008	35.163	0.021	0.021	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.886	-0.921	37.702	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.030	-0.007	34.723	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.042	0.031	37.442	0.010	0.010	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.819	-0.923	38.972	-0.179	-0.179	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.033	-0.023	39.581	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.003	0.001	34.702	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	194	MET	0	-0.009	-0.011	34.809	0.008	0.008	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.032	-0.004	34.091	0.011	0.011	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.881	-0.937	30.506	-0.447	-0.447	0.000	0.000	0.000	0.000
194	A	197	TYR	0	-0.094	-0.066	30.432	0.003	0.003	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.020	0.024	28.650	0.009	0.009	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.007	0.004	30.784	0.013	0.013	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.029	0.018	30.326	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	TYR	0	0.024	0.008	29.927	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.016	-0.035	30.790	0.044	0.044	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.906	0.932	32.030	-0.332	-0.332	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.814	-0.879	33.074	0.302	0.302	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.773	-0.867	31.286	0.208	0.208	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.921	0.974	33.677	-0.221	-0.221	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.048	0.028	34.531	0.020	0.020	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.068	-0.029	34.025	0.004	0.004	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.876	0.917	34.353	0.061	0.061	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.054	-0.032	35.584	0.023	0.023	0.000	0.000	0.000	0.000
208	A	211	ASN	0	0.014	0.023	37.682	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	212	PRO	0	-0.020	-0.013	41.228	0.020	0.020	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.069	0.023	42.175	0.003	0.003	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.015	-0.012	44.078	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.033	-0.011	43.017	0.016	0.016	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.014	0.022	39.951	0.013	0.013	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.791	-0.879	38.490	0.009	0.009	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.858	-0.938	37.787	0.070	0.070	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.016	0.016	37.369	0.019	0.019	0.000	0.000	0.000	0.000
217	A	220	TYR	0	-0.068	-0.052	34.193	0.033	0.033	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.073	0.055	34.404	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.028	-0.008	31.043	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.848	0.922	31.426	0.047	0.047	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.001	-0.026	27.284	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	225	SER	0	0.028	0.026	25.856	0.038	0.038	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.016	0.007	20.608	0.010	0.010	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.035	-0.001	22.232	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.815	-0.890	23.463	-0.505	-0.505	0.000	0.000	0.000	0.000
226	A	229	LEU	0	0.022	0.007	23.885	0.023	0.023	0.000	0.000	0.000	0.000
227	A	230	ILE	0	-0.005	-0.007	18.282	0.056	0.056	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.892	0.941	22.188	0.626	0.626	0.000	0.000	0.000	0.000
229	A	232	PHE	0	0.025	0.017	25.114	0.023	0.023	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.007	0.004	20.471	0.052	0.052	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.045	0.014	22.591	0.024	0.024	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.016	0.020	23.429	0.012	0.012	0.000	0.000	0.000	0.000
233	A	236	ASN	0	-0.045	-0.033	25.531	0.080	0.080	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.095	-0.009	18.777	0.120	0.120	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.065	-0.048	22.887	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	239	GLY	0	0.015	0.018	25.708	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	240	SER	0	-0.016	-0.013	28.985	-0.058	-0.058	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.040	0.019	31.768	0.011	0.011	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.788	-0.880	34.325	-0.171	-0.171	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.961	0.966	36.448	0.144	0.144	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.029	-0.014	38.246	0.024	0.024	0.000	0.000	0.000	0.000
242	A	245	VAL	0	0.046	0.005	34.022	0.030	0.030	0.000	0.000	0.000	0.000
243	A	246	GLN	0	0.062	0.048	30.273	0.009	0.009	0.000	0.000	0.000	0.000
244	A	247	GLN	0	-0.025	-0.012	34.099	0.008	0.008	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.019	0.016	36.195	0.031	0.031	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.024	0.021	29.849	0.037	0.037	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.010	0.015	31.521	0.044	0.044	0.000	0.000	0.000	0.000
248	A	251	MET	0	0.005	0.016	32.573	0.048	0.048	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.015	-0.009	31.151	0.048	0.048	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.839	0.910	26.111	-0.044	-0.044	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.038	-0.031	31.286	0.029	0.029	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.001	-0.002	33.415	0.013	0.013	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.010	-0.014	34.096	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	257	TYR	0	0.019	-0.015	34.531	0.009	0.009	0.000	0.000	0.000	0.000
255	A	258	SER	0	0.005	0.001	31.438	0.029	0.029	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.005	0.006	31.714	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.032	0.016	29.653	0.048	0.048	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.887	-0.967	24.052	1.345	1.345	0.000	0.000	0.000	0.000
259	A	262	MET	0	-0.065	0.013	27.018	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	263	THR	0	-0.051	-0.044	27.940	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	264	GLN	0	0.036	0.016	29.646	0.032	0.032	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.041	0.027	31.160	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.000	0.004	32.490	0.006	0.006	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.051	0.021	32.690	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	268	TRP	0	-0.064	-0.039	24.887	0.066	0.066	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.845	-0.918	27.290	0.581	0.581	0.000	0.000	0.000	0.000
267	A	270	SER	0	0.002	0.008	25.022	0.026	0.026	0.000	0.000	0.000	0.000
268	A	271	TYR	0	0.047	0.018	22.237	0.005	0.005	0.000	0.000	0.000	0.000
269	A	272	ALA	0	0.008	-0.003	23.416	-0.090	-0.090	0.000	0.000	0.000	0.000
270	A	273	TYR	0	-0.032	-0.033	13.149	0.081	0.081	0.000	0.000	0.000	0.000
271	A	274	PRO	0	0.067	0.022	16.218	-0.167	-0.167	0.000	0.000	0.000	0.000
272	A	275	VAL	0	-0.016	0.016	17.169	-0.151	-0.151	0.000	0.000	0.000	0.000
273	A	276	THR	0	0.041	0.033	16.817	0.378	0.378	0.000	0.000	0.000	0.000
274	A	277	GLU	-1	-0.817	-0.929	14.440	3.220	3.220	0.000	0.000	0.000	0.000
275	A	278	GLN	0	0.014	0.001	17.490	-0.176	-0.176	0.000	0.000	0.000	0.000
276	A	279	ALA	0	0.026	0.020	20.938	-0.177	-0.177	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.008	0.001	17.629	-0.164	-0.164	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.009	0.001	18.969	-0.179	-0.179	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.002	0.004	22.269	-0.147	-0.147	0.000	0.000	0.000	0.000
280	A	283	GLY	0	-0.003	0.004	25.217	-0.110	-0.110	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.066	-0.055	23.033	-0.201	-0.201	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.003	0.004	26.099	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.041	0.014	27.623	-0.067	-0.067	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.018	0.017	30.542	-0.056	-0.056	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.005	0.012	29.828	-0.054	-0.054	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.062	-0.050	30.175	-0.067	-0.067	0.000	0.000	0.000	0.000
287	A	290	PHE	0	-0.012	-0.011	32.401	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.923	0.976	34.831	-0.649	-0.649	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.010	0.027	36.697	0.007	0.007	0.000	0.000	0.000	0.000
290	A	293	ASN	0	-0.120	-0.080	34.599	0.056	0.056	0.000	0.000	0.000	0.000
291	A	294	PRO	0	0.005	0.014	37.794	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	295	VAL	0	-0.015	-0.011	36.993	0.040	0.040	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.885	0.950	32.185	-0.705	-0.705	0.000	0.000	0.000	0.000
294	A	297	PRO	0	0.019	0.003	36.807	0.009	0.009	0.000	0.000	0.000	0.000
295	A	298	PHE	0	-0.046	-0.023	33.027	0.021	0.021	0.000	0.000	0.000	0.000
296	A	299	VAL	0	0.026	0.010	39.331	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.029	0.015	41.062	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	301	PRO	0	-0.040	-0.016	38.761	0.024	0.024	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.953	0.978	31.837	-0.409	-0.409	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.029	0.017	32.395	0.021	0.021	0.000	0.000	0.000	0.000
301	A	304	MET	0	-0.057	-0.007	29.094	0.025	0.025	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.037	0.010	28.021	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	306	ASN	0	0.063	0.024	23.817	0.029	0.029	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.785	-0.865	20.965	0.557	0.557	0.000	0.000	0.000	0.000
305	A	308	ARG	1	0.836	0.915	22.389	-0.569	-0.569	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.020	0.032	17.210	-0.075	-0.075	0.000	0.000	0.000	0.000
307	A	310	TYR	0	-0.024	-0.034	21.007	0.013	0.013	0.000	0.000	0.000	0.000
308	A	311	ASN	0	0.027	0.018	21.899	0.123	0.123	0.000	0.000	0.000	0.000
309	A	312	LYS	1	0.850	0.922	23.442	-0.524	-0.524	0.000	0.000	0.000	0.000
310	A	313	THR	0	0.044	0.036	24.406	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	314	GLY	0	-0.035	-0.024	26.090	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	315	SER	0	0.014	0.005	27.210	0.029	0.029	0.000	0.000	0.000	0.000
313	A	316	THR	0	-0.014	-0.010	29.685	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	317	ASN	0	0.027	0.005	32.194	0.060	0.060	0.000	0.000	0.000	0.000
315	A	318	GLY	0	0.044	0.021	31.147	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	319	PHE	0	-0.001	0.008	27.818	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	320	GLY	0	-0.014	-0.013	25.482	0.050	0.050	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.027	0.001	23.570	-0.043	-0.043	0.000	0.000	0.000	0.000
319	A	322	TYR	0	-0.027	-0.043	18.669	0.110	0.110	0.000	0.000	0.000	0.000
320	A	323	VAL	0	0.007	0.016	20.478	-0.095	-0.095	0.000	0.000	0.000	0.000
321	A	324	VAL	0	0.014	0.003	16.562	0.100	0.100	0.000	0.000	0.000	0.000
322	A	325	PHE	0	0.014	-0.008	18.363	-0.152	-0.152	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.035	0.021	17.042	0.117	0.117	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.020	-0.018	18.922	-0.139	-0.139	0.000	0.000	0.000	0.000
325	A	328	ALA	0	-0.013	-0.003	20.659	-0.131	-0.131	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.839	0.911	14.952	-0.788	-0.788	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.032	0.028	16.240	-0.250	-0.250	0.000	0.000	0.000	0.000
328	A	331	VAL	0	-0.020	-0.011	13.032	-0.240	-0.240	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.009	-0.013	15.890	0.286	0.286	0.000	0.000	0.000	0.000
330	A	333	ILE	0	-0.013	-0.002	13.062	-0.257	-0.257	0.000	0.000	0.000	0.000
331	A	334	VAL	0	-0.012	-0.002	16.639	0.148	0.148	0.000	0.000	0.000	0.000
332	A	335	MET	0	-0.006	-0.001	16.023	-0.063	-0.063	0.000	0.000	0.000	0.000
333	A	336	LEU	0	-0.003	-0.003	19.187	0.078	0.078	0.000	0.000	0.000	0.000
334	A	337	ALA	0	0.049	0.023	21.861	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	338	ASN	0	-0.013	-0.001	23.669	0.061	0.061	0.000	0.000	0.000	0.000
336	A	339	ARG	1	0.833	0.881	25.126	-0.326	-0.326	0.000	0.000	0.000	0.000
337	A	340	ASN	0	-0.087	-0.029	25.871	0.079	0.079	0.000	0.000	0.000	0.000
338	A	341	TYR	0	0.069	0.037	19.735	0.050	0.050	0.000	0.000	0.000	0.000
339	A	342	PRO	0	0.031	0.021	23.489	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	343	ILE	0	0.013	0.000	22.819	0.063	0.063	0.000	0.000	0.000	0.000
341	A	344	GLU	-1	-0.834	-0.930	21.406	1.624	1.624	0.000	0.000	0.000	0.000
342	A	345	ALA	0	0.082	0.047	18.927	0.195	0.195	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.741	0.862	17.800	-0.517	-0.517	0.000	0.000	0.000	0.000
344	A	347	VAL	0	-0.009	-0.004	17.681	0.079	0.079	0.000	0.000	0.000	0.000
345	A	348	LYS	1	0.897	0.955	15.139	-1.934	-1.934	0.000	0.000	0.000	0.000
346	A	349	ALA	0	0.012	0.016	13.281	0.532	0.532	0.000	0.000	0.000	0.000
347	A	350	ALA	0	0.037	-0.002	12.666	0.201	0.201	0.000	0.000	0.000	0.000
348	A	351	TYR	0	-0.058	-0.035	12.835	0.138	0.138	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.003	0.002	9.122	0.506	0.506	0.000	0.000	0.000	0.000
350	A	353	ILE	0	-0.011	-0.004	8.270	1.184	1.184	0.000	0.000	0.000	0.000
351	A	354	MET	0	-0.027	-0.018	9.476	-0.365	-0.365	0.000	0.000	0.000	0.000
352	A	355	ARG	1	0.918	0.957	8.385	-5.506	-5.506	0.000	0.000	0.000	0.000
354	A	357	LEU	0	-0.041	-0.018	6.723	-2.268	-2.268	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.024	-0.024	9.228	-1.023	-1.023	0.000	0.000	0.000	0.000
356	A	359	PRO	-1	-0.898	-0.916	8.039	3.589	3.589	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)