FMO DATABASE

FMODB ID: 4623N

Calculation Name: 6LC7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol | 1,4-diethylene dioxide

Ligand 3-letter code: SO4 | GOL | DIO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6LC7

Chain ID: A

ChEMBL ID:

UniProt ID:

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	358
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5844132.424247
FMO2-HF: Nuclear repulsion	5707012.304817
FMO2-HF: Total energy	-137120.11943
FMO2-MP2: Total energy	-137521.493432

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:PRO)

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

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.
3.684	8.684	4.765	-3.742	-6.023	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.917

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	SER	0	0.005	-0.017	3.295	0.827	2.592	0.038	-0.834	-0.969	-0.003
33	A	34	TYR	0	0.063	0.028	2.499	-9.318	-8.044	2.680	-1.481	-2.473	-0.016
34	A	35	GLN	0	0.017	0.005	2.732	-10.867	-8.906	2.047	-1.427	-2.581	-0.018
4	A	5	GLU	-1	-0.792	-0.889	5.777	-26.399	-26.399	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.975	0.982	8.589	21.667	21.667	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.047	0.040	6.709	-2.686	-2.686	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.044	0.026	7.659	1.522	1.522	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.009	-0.001	9.539	2.125	2.125	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.924	-0.962	12.648	-19.213	-19.213	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.011	0.005	9.874	1.616	1.616	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.013	0.004	12.756	1.584	1.584	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.859	-0.913	15.106	-14.074	-14.074	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.942	0.978	15.316	19.398	19.398	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.062	-0.028	15.924	0.644	0.644	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.018	-0.028	18.456	0.929	0.929	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.023	-0.033	20.752	0.889	0.889	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.041	-0.017	21.473	0.810	0.810	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.007	0.018	22.024	0.681	0.681	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.026	-0.012	24.484	0.387	0.387	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.957	0.983	26.656	10.836	10.836	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.019	-0.007	27.746	0.439	0.439	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.012	-0.011	27.624	0.578	0.578	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.015	0.018	30.163	0.287	0.287	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.043	-0.019	26.732	0.261	0.261	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.012	-0.002	29.363	-0.209	-0.209	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.055	0.022	27.393	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.024	-0.014	22.158	0.178	0.178	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.007	0.005	21.730	-0.220	-0.220	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.011	-0.005	16.122	0.182	0.182	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.014	0.005	15.720	-0.154	-0.154	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.005	0.009	9.975	0.385	0.385	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.015	-0.015	11.103	-0.443	-0.443	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.049	0.033	6.224	1.426	1.426	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.036	-0.012	8.745	3.667	3.667	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.013	0.007	10.409	-1.185	-1.185	0.000	0.000	0.000	0.000
38	A	39	HIS	1	0.775	0.870	7.699	28.842	28.842	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.011	0.004	12.341	0.606	0.606	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.041	0.012	11.252	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.022	-0.008	17.343	0.368	0.368	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.044	0.018	17.926	0.083	0.083	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.031	0.015	23.617	0.318	0.318	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.853	0.900	27.417	9.882	9.882	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.023	0.012	29.529	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.844	-0.934	31.008	-8.126	-8.126	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.007	-0.014	34.078	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.014	0.006	35.891	0.075	0.075	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.002	-0.003	37.352	0.119	0.119	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.002	0.007	34.278	-0.347	-0.347	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.911	0.957	32.648	8.680	8.680	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.024	0.003	27.394	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.028	0.000	24.301	0.187	0.187	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.002	-0.011	24.200	-0.294	-0.294	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.036	-0.004	20.503	0.111	0.111	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.053	0.029	22.714	-0.415	-0.415	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.025	0.009	26.136	0.224	0.224	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.014	-0.002	26.818	-0.395	-0.395	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.006	-0.023	25.819	0.245	0.245	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.719	-0.825	29.137	-8.719	-8.719	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.023	0.010	26.277	-0.276	-0.276	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.070	0.040	29.178	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.054	-0.022	31.671	0.078	0.078	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.037	0.027	25.051	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.005	-0.003	28.215	-0.168	-0.168	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.826	0.901	30.672	9.052	9.052	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.027	-0.001	25.309	0.048	0.048	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.042	0.007	25.919	0.024	0.024	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.038	-0.037	29.695	0.099	0.099	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.006	-0.001	31.381	0.239	0.239	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.012	0.003	26.899	0.132	0.132	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.012	-0.005	30.320	0.118	0.118	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.022	0.008	33.471	0.235	0.235	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.012	0.000	32.288	0.164	0.164	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.765	-0.861	32.539	-8.742	-8.742	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.041	0.020	34.050	0.158	0.158	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.038	-0.017	35.539	0.194	0.194	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.054	-0.017	33.905	0.131	0.131	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.804	0.870	35.025	8.521	8.521	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.892	0.958	38.832	8.020	8.020	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.764	-0.839	40.232	-7.463	-7.463	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.041	-0.009	38.699	0.169	0.169	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.024	0.009	40.985	-0.232	-0.232	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.022	0.002	35.676	0.087	0.087	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.003	-0.009	40.381	0.045	0.045	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.782	-0.860	43.625	-6.729	-6.729	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.013	-0.003	45.551	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.013	0.008	45.669	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.006	-0.007	47.778	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.851	0.937	46.969	6.673	6.673	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.027	-0.045	45.165	0.023	0.023	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.003	-0.009	48.456	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.040	0.029	51.000	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.873	-0.948	54.336	-5.651	-5.651	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.068	-0.005	49.801	0.072	0.072	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.004	-0.016	54.173	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.001	0.011	56.357	0.092	0.092	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.861	0.910	55.639	5.268	5.268	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.005	-0.004	52.520	0.040	0.040	0.000	0.000	0.000	0.000
100	A	101	TRP	0	0.018	-0.009	47.079	-0.206	-0.206	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.033	-0.013	51.077	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.043	0.023	50.303	0.031	0.031	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.055	-0.007	45.724	-0.157	-0.157	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.863	0.896	42.496	7.317	7.317	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.014	0.000	41.121	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.038	0.019	36.981	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.765	-0.826	38.940	-7.457	-7.457	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.034	-0.009	40.906	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.002	0.008	36.011	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.049	-0.042	34.255	-0.261	-0.261	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.014	-0.017	32.411	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.023	0.010	38.384	0.030	0.030	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.014	-0.004	40.988	0.161	0.161	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.086	0.055	43.984	0.163	0.163	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.003	-0.008	44.465	0.135	0.135	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.003	0.015	43.463	0.139	0.139	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.026	0.018	43.435	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.038	0.018	37.928	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.034	0.013	39.512	-0.196	-0.196	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.032	0.018	43.189	0.127	0.127	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.024	-0.012	45.800	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.851	-0.923	46.138	-6.748	-6.748	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.025	-0.015	48.647	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.070	-0.032	49.719	0.131	0.131	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.017	0.002	49.495	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.782	-0.860	51.184	-5.743	-5.743	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.047	-0.009	49.442	-0.098	-0.098	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.023	0.028	52.181	0.010	0.010	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.050	-0.055	53.599	0.090	0.090	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.001	0.003	47.044	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.008	0.010	51.371	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.898	0.948	53.591	5.537	5.537	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.005	0.007	47.285	0.015	0.015	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.004	-0.035	44.630	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.034	0.017	51.447	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.066	-0.025	54.178	0.065	0.065	0.000	0.000	0.000	0.000
137	A	138	TRP	0	-0.007	-0.007	47.491	0.053	0.053	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.004	0.000	52.495	0.068	0.068	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.004	0.013	49.316	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.829	0.898	48.465	6.401	6.401	0.000	0.000	0.000	0.000
141	A	142	TRP	0	0.008	0.016	46.805	0.061	0.061	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.052	0.028	48.728	0.020	0.020	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.006	0.018	45.566	-0.145	-0.145	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.004	-0.010	42.118	0.042	0.042	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.046	-0.031	42.746	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.025	-0.024	41.742	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.859	0.926	32.484	9.205	9.205	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.013	-0.008	39.553	0.050	0.050	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.008	0.015	32.717	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.001	0.003	37.529	0.104	0.104	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.024	-0.003	37.256	-0.322	-0.322	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.012	-0.012	39.388	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.003	0.015	39.656	0.191	0.191	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.030	0.007	33.647	0.052	0.052	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.043	0.009	38.024	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.018	0.015	39.609	0.056	0.056	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.006	0.000	35.382	0.053	0.053	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.045	0.017	38.211	0.023	0.023	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.004	-0.010	38.836	0.131	0.131	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.088	-0.038	42.375	0.185	0.185	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.006	0.002	38.883	0.083	0.083	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.022	0.010	38.894	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.876	0.966	41.423	6.803	6.803	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.001	-0.009	43.452	0.124	0.124	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.029	-0.020	41.734	0.040	0.040	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.003	0.005	43.810	0.022	0.022	0.000	0.000	0.000	0.000
167	A	168	MET	0	-0.077	-0.016	39.509	0.040	0.040	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.963	0.974	43.352	6.571	6.571	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.060	0.020	35.124	-0.119	-0.119	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.815	-0.906	37.636	-8.032	-8.032	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.002	0.005	37.461	-0.100	-0.100	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.081	0.034	37.913	-0.164	-0.164	0.000	0.000	0.000	0.000
173	A	174	MET	0	0.013	0.020	32.459	-0.311	-0.311	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.000	-0.008	33.186	-0.304	-0.304	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.991	-1.005	34.041	-8.020	-8.020	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.770	0.846	33.836	7.856	7.856	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.010	0.003	28.620	-0.247	-0.247	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.021	-0.022	28.812	-0.312	-0.312	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.973	0.999	28.847	8.411	8.411	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.041	-0.011	29.094	-0.232	-0.232	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.013	-0.002	23.815	-0.326	-0.326	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.913	0.959	24.756	10.909	10.909	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.023	0.017	23.676	-0.173	-0.173	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.013	-0.033	27.021	0.466	0.466	0.000	0.000	0.000	0.000
185	A	186	HIS	0	-0.088	-0.040	27.771	0.115	0.115	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.027	-0.013	27.498	-0.267	-0.267	0.000	0.000	0.000	0.000
187	A	188	TRP	0	0.027	0.010	29.932	0.314	0.314	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.006	0.011	33.429	-0.132	-0.132	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.027	-0.033	35.977	0.078	0.078	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.028	-0.010	34.730	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.017	0.012	35.880	0.235	0.235	0.000	0.000	0.000	0.000
192	A	193	HIS	0	-0.015	-0.018	38.251	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.002	-0.002	38.270	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.869	-0.941	32.742	-9.443	-9.443	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.862	-0.923	34.702	-7.801	-7.801	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.022	-0.005	34.312	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	198	HIS	0	-0.010	-0.001	30.503	-0.270	-0.270	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.073	-0.054	31.221	-0.312	-0.312	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.014	0.022	30.575	0.185	0.185	0.000	0.000	0.000	0.000
200	A	201	TRP	0	-0.016	0.010	32.697	0.188	0.188	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.019	0.009	33.584	-0.328	-0.328	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.011	-0.003	33.850	0.254	0.254	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.894	0.924	35.581	7.897	7.897	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.872	-0.925	38.306	-7.201	-7.201	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.021	0.009	38.598	0.179	0.179	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.854	0.925	39.721	7.235	7.235	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.021	0.014	38.672	-0.198	-0.198	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.039	-0.021	37.482	0.208	0.208	0.000	0.000	0.000	0.000
209	A	210	HIS	1	0.871	0.921	35.796	8.130	8.130	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.047	-0.028	36.506	0.168	0.168	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.007	0.004	38.543	0.144	0.144	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.015	-0.004	41.502	-0.119	-0.119	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.006	0.010	43.073	0.110	0.110	0.000	0.000	0.000	0.000
214	A	215	MET	0	-0.016	-0.003	43.663	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.045	-0.019	41.618	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.795	-0.882	39.650	-7.769	-7.769	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.023	-0.022	37.439	-0.297	-0.297	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.847	-0.916	36.101	-7.833	-7.833	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.017	0.013	35.851	-0.238	-0.238	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.092	-0.065	33.918	-0.311	-0.311	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.056	0.036	34.327	-0.129	-0.129	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.011	0.015	30.116	0.093	0.093	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.826	0.911	30.727	8.403	8.403	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.027	-0.005	26.370	-0.114	-0.114	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.039	0.046	24.135	-0.490	-0.490	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.019	-0.001	19.530	-0.175	-0.175	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.913	0.949	19.766	11.885	11.885	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.783	-0.860	20.572	-11.980	-11.980	0.000	0.000	0.000	0.000
229	A	230	MET	0	0.007	-0.004	21.771	-0.063	-0.063	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.010	-0.002	16.540	-0.369	-0.369	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.011	-0.008	17.748	-0.612	-0.612	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.005	0.000	19.718	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.003	0.003	16.101	0.126	0.126	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.022	-0.012	13.939	-0.292	-0.292	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.008	0.007	16.947	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.015	-0.023	20.128	0.783	0.783	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.017	0.033	11.952	0.064	0.064	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.019	0.003	15.675	-0.248	-0.248	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.035	0.035	17.806	0.263	0.263	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.786	-0.883	18.047	-14.967	-14.967	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.072	-0.043	17.072	0.141	0.141	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.045	-0.006	20.537	0.251	0.251	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.017	0.006	23.700	0.100	0.100	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.022	0.004	27.073	0.088	0.088	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.017	-0.007	28.632	0.296	0.296	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.006	-0.026	30.632	-0.158	-0.158	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.039	0.025	27.770	-0.043	-0.043	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.030	-0.017	24.425	0.192	0.192	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.001	-0.013	27.211	-0.091	-0.091	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.033	0.020	29.943	0.018	0.018	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.012	-0.013	23.418	0.024	0.024	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.014	0.000	26.188	-0.193	-0.193	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.014	0.016	27.119	0.055	0.055	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.006	0.007	27.571	0.145	0.145	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.016	-0.037	21.631	-0.290	-0.290	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.014	-0.012	26.250	-0.166	-0.166	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.785	0.876	23.900	12.001	12.001	0.000	0.000	0.000	0.000
258	A	259	TYR	0	-0.023	-0.038	30.394	0.345	0.345	0.000	0.000	0.000	0.000
259	A	260	TRP	0	0.032	0.011	33.283	0.264	0.264	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.891	0.944	31.423	8.899	8.899	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.021	0.009	32.506	0.357	0.357	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.010	0.011	31.964	-0.275	-0.275	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.032	0.012	27.229	0.045	0.045	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.031	0.012	27.522	-0.351	-0.351	0.000	0.000	0.000	0.000
265	A	266	TYR	0	0.010	-0.016	27.516	0.370	0.370	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.011	0.004	28.624	-0.184	-0.184	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.091	0.050	28.953	0.097	0.097	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.021	-0.001	29.960	0.346	0.346	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.005	0.003	29.993	-0.237	-0.237	0.000	0.000	0.000	0.000
270	A	271	TRP	0	-0.052	-0.037	21.933	-0.202	-0.202	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.862	-0.931	26.012	-9.987	-9.987	0.000	0.000	0.000	0.000
272	A	273	MET	0	-0.015	-0.003	23.770	-0.568	-0.568	0.000	0.000	0.000	0.000
273	A	274	LEU	0	0.022	0.016	22.823	0.521	0.521	0.000	0.000	0.000	0.000
274	A	275	ASN	0	0.033	0.017	22.561	-0.452	-0.452	0.000	0.000	0.000	0.000
275	A	276	TRP	0	-0.009	0.023	13.486	0.287	0.287	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.026	0.005	17.169	0.245	0.245	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.004	-0.012	18.608	0.879	0.879	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.871	-0.911	19.031	-14.854	-14.854	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.024	0.000	19.062	0.571	0.571	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.952	0.969	20.771	12.469	12.469	0.000	0.000	0.000	0.000
281	A	282	THR	0	0.079	0.041	23.974	0.475	0.475	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.010	0.013	20.496	0.376	0.376	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.046	-0.011	23.867	0.299	0.299	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.911	-0.958	26.027	-10.236	-10.236	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.056	-0.019	27.449	0.401	0.401	0.000	0.000	0.000	0.000
286	A	287	SER	0	-0.060	-0.054	26.487	-0.102	-0.102	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.862	-0.909	28.690	-8.905	-8.905	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.052	-0.021	31.245	0.348	0.348	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.881	0.925	34.249	8.896	8.896	0.000	0.000	0.000	0.000
290	A	291	VAL	0	0.012	0.004	37.461	0.058	0.058	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.018	0.000	40.728	0.191	0.191	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.006	-0.012	40.546	-0.164	-0.164	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.005	0.006	36.975	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.032	0.016	40.195	0.025	0.025	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.039	-0.016	37.093	-0.252	-0.252	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.028	-0.006	36.411	0.196	0.196	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.906	-0.972	36.809	-7.773	-7.773	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.088	-0.033	32.541	-0.131	-0.131	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.014	0.024	35.876	-0.075	-0.075	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.022	-0.011	36.494	0.106	0.106	0.000	0.000	0.000	0.000
301	A	302	PRO	0	-0.002	0.001	33.987	-0.157	-0.157	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.012	0.014	30.066	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.031	0.016	27.846	-0.112	-0.112	0.000	0.000	0.000	0.000
304	A	305	PRO	0	-0.030	-0.013	23.808	-0.183	-0.183	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.005	0.020	22.355	-0.168	-0.168	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.842	0.917	17.868	15.364	15.364	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.047	0.040	18.078	-0.822	-0.822	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.033	-0.045	18.901	1.082	1.082	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.002	0.005	15.741	-1.238	-1.238	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.010	-0.005	19.093	0.999	0.999	0.000	0.000	0.000	0.000
311	A	312	HIS	0	0.015	0.023	19.951	-1.052	-1.052	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.833	0.912	22.338	10.976	10.976	0.000	0.000	0.000	0.000
313	A	314	THR	0	0.020	0.022	24.643	-0.224	-0.224	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.006	-0.013	27.019	0.373	0.373	0.000	0.000	0.000	0.000
315	A	316	SER	0	0.015	0.015	29.093	-0.346	-0.346	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.002	-0.015	31.832	0.163	0.163	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.026	0.015	34.892	-0.038	-0.038	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.020	0.011	35.306	0.088	0.088	0.000	0.000	0.000	0.000
319	A	320	PHE	0	-0.003	0.019	29.646	-0.190	-0.190	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.014	-0.018	28.817	0.247	0.247	0.000	0.000	0.000	0.000
321	A	322	SER	0	-0.028	-0.014	25.515	-0.491	-0.491	0.000	0.000	0.000	0.000
322	A	323	TYR	0	-0.022	-0.045	19.704	0.261	0.261	0.000	0.000	0.000	0.000
323	A	324	VAL	0	-0.011	0.006	20.110	-0.386	-0.386	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.031	0.012	17.947	0.609	0.609	0.000	0.000	0.000	0.000
325	A	326	PHE	0	0.025	-0.004	15.216	-0.919	-0.919	0.000	0.000	0.000	0.000
326	A	327	ILE	0	0.048	0.040	13.183	1.034	1.034	0.000	0.000	0.000	0.000
327	A	328	PRO	0	-0.048	-0.025	13.494	-1.397	-1.397	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.889	-0.940	14.182	-19.449	-19.449	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.876	0.930	8.429	29.682	29.682	0.000	0.000	0.000	0.000
330	A	331	GLN	0	-0.052	-0.034	9.078	-2.622	-2.622	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.016	0.003	7.704	-1.974	-1.974	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.055	0.005	10.461	1.992	1.992	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.059	-0.015	12.801	-1.115	-1.115	0.000	0.000	0.000	0.000
334	A	335	VAL	0	0.002	0.015	15.450	1.066	1.066	0.000	0.000	0.000	0.000
335	A	336	MET	0	-0.027	-0.013	18.434	-0.717	-0.717	0.000	0.000	0.000	0.000
336	A	337	LEU	0	0.012	0.010	20.917	0.582	0.582	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.040	0.024	24.300	-0.184	-0.184	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.008	-0.012	26.894	0.097	0.097	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.943	0.960	30.060	9.853	9.853	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.040	-0.005	30.083	-0.448	-0.448	0.000	0.000	0.000	0.000
341	A	342	TYR	0	0.036	0.012	23.927	0.140	0.140	0.000	0.000	0.000	0.000
342	A	343	PRO	0	0.060	0.023	29.282	-0.099	-0.099	0.000	0.000	0.000	0.000
343	A	344	ASN	0	0.052	0.009	27.256	-0.471	-0.471	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.050	0.026	25.672	-0.430	-0.430	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.091	0.051	24.212	-0.464	-0.464	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.748	0.880	22.725	10.462	10.462	0.000	0.000	0.000	0.000
347	A	348	VAL	0	0.046	0.027	20.925	-0.776	-0.776	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.944	-0.980	19.654	-13.305	-13.305	0.000	0.000	0.000	0.000
349	A	350	THR	0	-0.061	-0.039	18.615	-0.819	-0.819	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.011	-0.011	16.748	-1.040	-1.040	0.000	0.000	0.000	0.000
351	A	352	TYR	0	-0.038	-0.030	15.083	-1.442	-1.442	0.000	0.000	0.000	0.000
352	A	353	ARG	1	0.971	0.992	14.130	16.109	16.109	0.000	0.000	0.000	0.000
353	A	354	ILE	0	-0.007	-0.003	12.030	-1.308	-1.308	0.000	0.000	0.000	0.000
354	A	355	LEU	0	-0.003	-0.006	10.566	-2.436	-2.436	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.914	-0.956	9.655	-22.221	-22.221	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.069	-0.050	8.239	-2.070	-2.070	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.084	-0.047	5.257	-5.316	-5.316	0.000	0.000	0.000	0.000
358	A	359	GLN	-1	-0.873	-0.922	5.569	-38.909	-38.909	0.000	0.000	0.000	0.000

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