FMO DATABASE

FMODB ID: Z9QKN

Calculation Name: 2AE0-X-Xray549

Preferred Name:

Target Type:

Ligand Name: acetic acid | 1,2-ethanediol

Ligand 3-letter code: ACY | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AE0

Chain ID: X

ChEMBL ID:

UniProt ID: P0A935

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	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5016853.310148
FMO2-HF: Nuclear repulsion	4886604.899469
FMO2-HF: Total energy	-130248.410679
FMO2-MP2: Total energy	-130631.551925

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(X:3:SER)

Summations of interaction energy for fragment #1(X:3:SER)

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.
25.549	27.988	-0.002	-1.128	-1.309	-0.004

Interaction energy analysis for fragmet #1(X:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.914

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	X	5	PRO	0	0.028	0.039	3.176	2.992	5.431	-0.002	-1.128	-1.309	-0.004
4	X	6	THR	0	0.081	0.027	5.647	1.498	1.498	0.000	0.000	0.000	0.000
5	X	7	ASP	-1	-0.891	-0.931	9.252	-20.986	-20.986	0.000	0.000	0.000	0.000
6	X	8	ARG	1	0.818	0.882	11.071	24.197	24.197	0.000	0.000	0.000	0.000
7	X	9	GLY	0	0.084	0.045	12.858	1.305	1.305	0.000	0.000	0.000	0.000
8	X	10	GLN	0	0.009	0.023	8.627	2.446	2.446	0.000	0.000	0.000	0.000
9	X	11	GLN	0	-0.014	-0.014	11.630	0.280	0.280	0.000	0.000	0.000	0.000
10	X	12	TYR	0	-0.052	-0.055	7.026	-2.289	-2.289	0.000	0.000	0.000	0.000
11	X	13	LYS	1	0.901	0.941	10.392	17.886	17.886	0.000	0.000	0.000	0.000
12	X	14	ASP	-1	-0.768	-0.860	13.649	-16.824	-16.824	0.000	0.000	0.000	0.000
13	X	15	GLY	0	-0.019	0.000	13.380	0.690	0.690	0.000	0.000	0.000	0.000
14	X	16	LYS	1	0.880	0.930	9.901	25.166	25.166	0.000	0.000	0.000	0.000
15	X	17	PHE	0	0.017	0.018	13.159	1.173	1.173	0.000	0.000	0.000	0.000
16	X	18	THR	0	-0.020	-0.028	14.798	-1.045	-1.045	0.000	0.000	0.000	0.000
17	X	19	GLN	0	-0.043	-0.031	17.513	0.961	0.961	0.000	0.000	0.000	0.000
18	X	20	PRO	0	0.011	0.020	19.474	-0.136	-0.136	0.000	0.000	0.000	0.000
19	X	21	PHE	0	0.016	0.005	20.517	-0.193	-0.193	0.000	0.000	0.000	0.000
20	X	22	SER	0	0.020	0.016	21.064	0.034	0.034	0.000	0.000	0.000	0.000
21	X	23	LEU	0	-0.039	0.000	22.948	-0.200	-0.200	0.000	0.000	0.000	0.000
22	X	24	VAL	0	0.007	0.010	21.837	-0.092	-0.092	0.000	0.000	0.000	0.000
23	X	25	ASN	0	-0.013	-0.019	25.130	0.673	0.673	0.000	0.000	0.000	0.000
24	X	26	GLN	0	-0.002	-0.005	26.237	0.245	0.245	0.000	0.000	0.000	0.000
25	X	27	PRO	0	0.013	0.016	23.720	-0.358	-0.358	0.000	0.000	0.000	0.000
26	X	28	ASP	-1	-0.919	-0.943	18.733	-15.326	-15.326	0.000	0.000	0.000	0.000
27	X	29	ALA	0	0.003	-0.013	21.164	-0.608	-0.608	0.000	0.000	0.000	0.000
28	X	30	VAL	0	-0.027	0.005	23.938	0.511	0.511	0.000	0.000	0.000	0.000
29	X	31	GLY	0	0.048	0.033	26.630	0.002	0.002	0.000	0.000	0.000	0.000
30	X	32	ALA	0	0.008	0.004	30.267	-0.072	-0.072	0.000	0.000	0.000	0.000
31	X	33	PRO	0	-0.034	-0.023	30.386	-0.169	-0.169	0.000	0.000	0.000	0.000
32	X	34	ILE	0	-0.016	-0.002	29.548	0.372	0.372	0.000	0.000	0.000	0.000
33	X	35	ASN	0	-0.037	-0.020	31.457	0.156	0.156	0.000	0.000	0.000	0.000
34	X	36	ALA	0	0.044	0.022	33.996	0.092	0.092	0.000	0.000	0.000	0.000
35	X	37	GLY	0	0.007	0.009	36.743	0.179	0.179	0.000	0.000	0.000	0.000
36	X	38	ASP	-1	-0.838	-0.930	34.717	-8.970	-8.970	0.000	0.000	0.000	0.000
37	X	39	PHE	0	0.007	-0.005	33.600	0.027	0.027	0.000	0.000	0.000	0.000
38	X	40	ALA	0	0.031	0.013	36.202	0.120	0.120	0.000	0.000	0.000	0.000
39	X	41	GLU	-1	-0.890	-0.935	39.575	-7.720	-7.720	0.000	0.000	0.000	0.000
40	X	42	GLN	0	-0.013	-0.013	35.032	-0.025	-0.025	0.000	0.000	0.000	0.000
41	X	43	ILE	0	0.009	-0.004	36.804	0.126	0.126	0.000	0.000	0.000	0.000
42	X	44	ASN	0	-0.026	-0.010	39.930	0.268	0.268	0.000	0.000	0.000	0.000
43	X	45	HIS	0	-0.023	-0.026	40.217	0.248	0.248	0.000	0.000	0.000	0.000
44	X	46	ILE	0	-0.008	-0.008	36.809	0.114	0.114	0.000	0.000	0.000	0.000
45	X	47	ARG	1	0.893	0.950	41.247	7.211	7.211	0.000	0.000	0.000	0.000
46	X	48	ASN	0	-0.019	-0.012	44.572	0.227	0.227	0.000	0.000	0.000	0.000
47	X	49	SER	0	-0.046	-0.017	42.758	0.154	0.154	0.000	0.000	0.000	0.000
48	X	50	SER	0	-0.043	-0.019	41.494	0.021	0.021	0.000	0.000	0.000	0.000
49	X	51	PRO	0	0.086	0.049	43.171	-0.136	-0.136	0.000	0.000	0.000	0.000
50	X	52	ARG	1	0.949	0.972	40.631	7.603	7.603	0.000	0.000	0.000	0.000
51	X	53	LEU	0	-0.045	-0.018	37.099	-0.069	-0.069	0.000	0.000	0.000	0.000
52	X	54	TYR	0	0.036	0.012	40.455	-0.041	-0.041	0.000	0.000	0.000	0.000
53	X	55	GLY	0	0.014	-0.001	42.267	-0.047	-0.047	0.000	0.000	0.000	0.000
54	X	56	ASN	0	-0.024	-0.018	40.374	0.129	0.129	0.000	0.000	0.000	0.000
55	X	57	GLN	0	0.011	0.016	35.573	-0.220	-0.220	0.000	0.000	0.000	0.000
56	X	58	SER	0	-0.047	-0.012	39.188	-0.086	-0.086	0.000	0.000	0.000	0.000
57	X	59	ASN	0	0.013	0.023	40.329	-0.158	-0.158	0.000	0.000	0.000	0.000
58	X	60	VAL	0	0.068	0.042	34.367	-0.006	-0.006	0.000	0.000	0.000	0.000
59	X	61	TYR	0	-0.031	-0.041	35.637	0.063	0.063	0.000	0.000	0.000	0.000
60	X	62	ASN	0	-0.007	-0.011	38.786	-0.037	-0.037	0.000	0.000	0.000	0.000
61	X	63	ALA	0	0.044	0.038	38.257	0.071	0.071	0.000	0.000	0.000	0.000
62	X	64	VAL	0	0.006	0.000	34.434	-0.063	-0.063	0.000	0.000	0.000	0.000
63	X	65	GLN	0	-0.021	-0.020	37.113	-0.185	-0.185	0.000	0.000	0.000	0.000
64	X	66	GLU	-1	-0.841	-0.891	40.124	-7.174	-7.174	0.000	0.000	0.000	0.000
65	X	67	TRP	0	-0.010	-0.027	31.002	0.003	0.003	0.000	0.000	0.000	0.000
66	X	68	LEU	0	-0.020	-0.022	34.734	-0.050	-0.050	0.000	0.000	0.000	0.000
67	X	69	ARG	1	0.806	0.889	38.192	7.110	7.110	0.000	0.000	0.000	0.000
68	X	70	ALA	0	-0.041	-0.013	40.078	0.148	0.148	0.000	0.000	0.000	0.000
69	X	71	GLY	0	0.006	0.003	38.782	0.000	0.000	0.000	0.000	0.000	0.000
70	X	72	GLY	0	-0.028	-0.016	35.580	-0.194	-0.194	0.000	0.000	0.000	0.000
71	X	73	ASP	-1	-0.855	-0.937	31.947	-10.383	-10.383	0.000	0.000	0.000	0.000
72	X	74	THR	0	-0.007	-0.025	27.364	0.303	0.303	0.000	0.000	0.000	0.000
73	X	75	ARG	1	0.863	0.930	28.526	10.532	10.532	0.000	0.000	0.000	0.000
74	X	76	ASN	0	0.052	0.019	31.301	0.023	0.023	0.000	0.000	0.000	0.000
75	X	77	MET	0	-0.026	0.013	29.137	0.093	0.093	0.000	0.000	0.000	0.000
76	X	78	ARG	1	0.960	0.961	30.673	10.072	10.072	0.000	0.000	0.000	0.000
77	X	79	GLN	0	-0.033	-0.011	34.747	0.055	0.055	0.000	0.000	0.000	0.000
78	X	80	PHE	0	-0.015	-0.007	36.989	0.226	0.226	0.000	0.000	0.000	0.000
79	X	81	GLY	0	0.026	0.018	37.534	0.049	0.049	0.000	0.000	0.000	0.000
80	X	82	ILE	0	-0.069	-0.028	32.125	-0.109	-0.109	0.000	0.000	0.000	0.000
81	X	83	ASP	-1	-0.865	-0.928	30.487	-9.993	-9.993	0.000	0.000	0.000	0.000
82	X	84	ALA	0	-0.008	-0.023	26.454	-0.068	-0.068	0.000	0.000	0.000	0.000
83	X	85	TRP	0	-0.010	-0.018	25.516	-0.465	-0.465	0.000	0.000	0.000	0.000
84	X	86	GLN	0	-0.034	-0.011	18.147	0.547	0.547	0.000	0.000	0.000	0.000
85	X	87	MET	0	-0.046	-0.015	19.811	0.228	0.228	0.000	0.000	0.000	0.000
86	X	88	GLU	-1	-0.850	-0.934	15.673	-18.640	-18.640	0.000	0.000	0.000	0.000
87	X	89	GLY	0	-0.029	-0.019	14.491	-1.603	-1.603	0.000	0.000	0.000	0.000
88	X	90	ALA	0	-0.024	-0.021	12.351	0.533	0.533	0.000	0.000	0.000	0.000
89	X	91	ASP	-1	-0.829	-0.918	8.334	-31.192	-31.192	0.000	0.000	0.000	0.000
90	X	92	ASN	0	-0.017	0.004	9.608	-2.059	-2.059	0.000	0.000	0.000	0.000
91	X	93	TYR	0	-0.064	-0.056	6.915	-0.633	-0.633	0.000	0.000	0.000	0.000
92	X	94	GLY	0	0.072	0.057	11.917	0.607	0.607	0.000	0.000	0.000	0.000
93	X	95	ASN	0	-0.095	-0.056	10.526	2.599	2.599	0.000	0.000	0.000	0.000
94	X	96	VAL	0	0.025	0.007	13.869	-0.746	-0.746	0.000	0.000	0.000	0.000
95	X	97	GLN	0	-0.034	-0.019	15.413	-0.700	-0.700	0.000	0.000	0.000	0.000
96	X	98	PHE	0	0.029	-0.001	16.556	1.155	1.155	0.000	0.000	0.000	0.000
97	X	99	THR	0	-0.045	-0.033	18.490	-0.884	-0.884	0.000	0.000	0.000	0.000
98	X	100	GLY	0	0.024	0.018	21.150	0.245	0.245	0.000	0.000	0.000	0.000
99	X	101	TYR	0	-0.048	-0.040	24.739	-0.016	-0.016	0.000	0.000	0.000	0.000
100	X	102	TYR	0	-0.010	0.002	28.008	0.186	0.186	0.000	0.000	0.000	0.000
101	X	103	THR	0	0.008	0.019	31.391	0.014	0.014	0.000	0.000	0.000	0.000
102	X	104	PRO	0	0.011	0.000	33.597	0.117	0.117	0.000	0.000	0.000	0.000
103	X	105	VAL	0	0.002	-0.003	35.978	0.193	0.193	0.000	0.000	0.000	0.000
104	X	106	ILE	0	-0.017	-0.006	38.576	-0.062	-0.062	0.000	0.000	0.000	0.000
105	X	107	GLN	0	0.017	0.006	40.480	0.348	0.348	0.000	0.000	0.000	0.000
106	X	108	ALA	0	0.010	-0.004	42.760	-0.054	-0.054	0.000	0.000	0.000	0.000
107	X	109	ARG	1	0.885	0.956	45.681	6.914	6.914	0.000	0.000	0.000	0.000
108	X	110	HIS	1	0.890	0.927	49.407	6.084	6.084	0.000	0.000	0.000	0.000
109	X	111	THR	0	0.007	0.008	52.413	0.055	0.055	0.000	0.000	0.000	0.000
110	X	112	ARG	1	0.901	0.952	48.424	6.330	6.330	0.000	0.000	0.000	0.000
111	X	113	GLN	0	-0.027	-0.014	49.710	0.102	0.102	0.000	0.000	0.000	0.000
112	X	114	GLY	0	0.040	0.021	48.567	-0.124	-0.124	0.000	0.000	0.000	0.000
113	X	115	GLU	-1	-0.859	-0.936	41.677	-7.667	-7.667	0.000	0.000	0.000	0.000
114	X	116	PHE	0	-0.067	-0.030	44.035	-0.121	-0.121	0.000	0.000	0.000	0.000
115	X	117	GLN	0	0.031	0.005	45.077	0.282	0.282	0.000	0.000	0.000	0.000
116	X	118	TYR	0	0.039	0.032	41.503	0.137	0.137	0.000	0.000	0.000	0.000
117	X	119	PRO	0	-0.044	-0.013	44.380	-0.035	-0.035	0.000	0.000	0.000	0.000
118	X	120	ILE	0	0.031	0.031	42.487	-0.130	-0.130	0.000	0.000	0.000	0.000
119	X	121	TYR	0	0.027	0.004	45.723	0.136	0.136	0.000	0.000	0.000	0.000
120	X	122	ARG	1	0.918	0.961	47.722	5.707	5.707	0.000	0.000	0.000	0.000
121	X	123	MET	0	-0.036	-0.011	50.031	-0.006	-0.006	0.000	0.000	0.000	0.000
122	X	124	PRO	0	0.015	0.043	50.957	0.154	0.154	0.000	0.000	0.000	0.000
123	X	125	PRO	0	0.030	0.002	53.976	-0.014	-0.014	0.000	0.000	0.000	0.000
124	X	126	LYS	1	0.965	0.961	54.617	5.478	5.478	0.000	0.000	0.000	0.000
125	X	127	ARG	1	1.001	1.003	54.257	5.498	5.498	0.000	0.000	0.000	0.000
126	X	128	GLY	0	0.076	0.042	53.746	-0.040	-0.040	0.000	0.000	0.000	0.000
127	X	129	ARG	1	0.895	0.950	49.916	6.002	6.002	0.000	0.000	0.000	0.000
128	X	130	LEU	0	-0.007	0.001	49.378	-0.107	-0.107	0.000	0.000	0.000	0.000
129	X	131	SER	0	-0.007	0.016	49.317	-0.038	-0.038	0.000	0.000	0.000	0.000
130	X	132	SER	0	-0.022	-0.033	44.191	-0.153	-0.153	0.000	0.000	0.000	0.000
131	X	133	ARG	1	0.726	0.834	39.065	8.213	8.213	0.000	0.000	0.000	0.000
132	X	134	ALA	0	0.057	0.037	42.647	0.043	0.043	0.000	0.000	0.000	0.000
133	X	135	GLU	-1	-0.811	-0.878	44.027	-6.486	-6.486	0.000	0.000	0.000	0.000
134	X	136	ILE	0	-0.071	-0.036	45.749	0.144	0.144	0.000	0.000	0.000	0.000
135	X	137	TYR	0	0.000	-0.004	38.672	0.077	0.077	0.000	0.000	0.000	0.000
136	X	138	ALA	0	-0.030	-0.006	45.559	-0.004	-0.004	0.000	0.000	0.000	0.000
137	X	139	GLY	0	0.014	0.021	48.619	0.134	0.134	0.000	0.000	0.000	0.000
138	X	140	ALA	0	-0.028	-0.011	50.560	0.137	0.137	0.000	0.000	0.000	0.000
139	X	141	LEU	0	-0.081	-0.036	49.352	0.112	0.112	0.000	0.000	0.000	0.000
140	X	142	SER	0	0.013	0.002	52.859	0.004	0.004	0.000	0.000	0.000	0.000
141	X	143	ASP	-1	-0.738	-0.903	53.543	-6.035	-6.035	0.000	0.000	0.000	0.000
142	X	144	LYS	1	0.922	0.986	54.618	5.358	5.358	0.000	0.000	0.000	0.000
143	X	145	TYR	0	-0.081	-0.058	52.758	0.119	0.119	0.000	0.000	0.000	0.000
144	X	146	ILE	0	0.009	0.029	49.422	-0.127	-0.127	0.000	0.000	0.000	0.000
145	X	147	LEU	0	-0.089	-0.033	48.156	0.134	0.134	0.000	0.000	0.000	0.000
146	X	148	ALA	0	0.011	0.001	46.673	0.053	0.053	0.000	0.000	0.000	0.000
147	X	149	TYR	0	-0.020	0.001	46.976	-0.041	-0.041	0.000	0.000	0.000	0.000
148	X	150	SER	0	0.065	-0.005	41.400	0.042	0.042	0.000	0.000	0.000	0.000
149	X	151	ASN	0	0.006	0.006	40.585	0.065	0.065	0.000	0.000	0.000	0.000
150	X	152	SER	0	0.013	-0.012	36.174	-0.174	-0.174	0.000	0.000	0.000	0.000
151	X	153	LEU	0	0.027	0.018	38.022	0.025	0.025	0.000	0.000	0.000	0.000
152	X	154	MET	0	0.021	0.016	30.721	-0.008	-0.008	0.000	0.000	0.000	0.000
153	X	155	ASP	-1	-0.789	-0.869	34.771	-9.230	-9.230	0.000	0.000	0.000	0.000
154	X	156	ASN	0	-0.013	0.009	36.359	-0.019	-0.019	0.000	0.000	0.000	0.000
155	X	157	PHE	0	0.008	0.009	31.719	0.018	0.018	0.000	0.000	0.000	0.000
156	X	158	ILE	0	0.004	-0.007	31.089	-0.086	-0.086	0.000	0.000	0.000	0.000
157	X	159	MET	0	-0.022	0.002	34.518	-0.009	-0.009	0.000	0.000	0.000	0.000
158	X	160	ASP	-1	-0.813	-0.915	37.589	-7.855	-7.855	0.000	0.000	0.000	0.000
159	X	161	VAL	0	-0.078	-0.043	31.903	0.055	0.055	0.000	0.000	0.000	0.000
160	X	162	GLN	0	-0.023	0.009	34.199	-0.259	-0.259	0.000	0.000	0.000	0.000
161	X	163	GLY	0	-0.006	0.005	36.251	0.146	0.146	0.000	0.000	0.000	0.000
162	X	164	SER	0	-0.098	-0.068	39.411	0.257	0.257	0.000	0.000	0.000	0.000
163	X	165	GLY	0	0.043	0.017	39.228	-0.250	-0.250	0.000	0.000	0.000	0.000
164	X	166	TYR	0	-0.035	-0.023	39.578	0.159	0.159	0.000	0.000	0.000	0.000
165	X	167	ILE	0	-0.032	-0.015	41.439	-0.154	-0.154	0.000	0.000	0.000	0.000
166	X	168	ASP	-1	-0.798	-0.885	43.950	-6.884	-6.884	0.000	0.000	0.000	0.000
167	X	169	PHE	0	-0.025	-0.024	45.577	-0.043	-0.043	0.000	0.000	0.000	0.000
168	X	170	GLY	0	-0.005	-0.002	47.944	0.069	0.069	0.000	0.000	0.000	0.000
169	X	171	ASP	-1	-0.841	-0.907	48.839	-6.099	-6.099	0.000	0.000	0.000	0.000
170	X	172	GLY	0	-0.003	0.004	50.789	0.113	0.113	0.000	0.000	0.000	0.000
171	X	173	SER	0	-0.090	-0.050	51.888	0.045	0.045	0.000	0.000	0.000	0.000
172	X	174	PRO	0	-0.007	-0.024	50.371	-0.124	-0.124	0.000	0.000	0.000	0.000
173	X	175	LEU	0	0.003	0.012	42.522	-0.018	-0.018	0.000	0.000	0.000	0.000
174	X	176	ASN	0	0.008	0.011	47.190	0.040	0.040	0.000	0.000	0.000	0.000
175	X	177	PHE	0	0.005	0.000	41.496	-0.163	-0.163	0.000	0.000	0.000	0.000
176	X	178	PHE	0	0.014	0.001	44.460	0.232	0.232	0.000	0.000	0.000	0.000
177	X	179	SER	0	0.005	-0.022	43.802	-0.191	-0.191	0.000	0.000	0.000	0.000
178	X	180	TYR	0	0.092	0.046	42.967	0.164	0.164	0.000	0.000	0.000	0.000
179	X	181	ALA	0	-0.076	-0.042	45.140	0.159	0.159	0.000	0.000	0.000	0.000
180	X	182	GLY	0	0.021	-0.016	46.691	0.152	0.152	0.000	0.000	0.000	0.000
181	X	183	LYS	1	0.847	0.914	41.339	7.310	7.310	0.000	0.000	0.000	0.000
182	X	184	ASN	0	-0.050	-0.027	44.029	0.084	0.084	0.000	0.000	0.000	0.000
183	X	185	GLY	0	-0.020	-0.022	45.695	-0.109	-0.109	0.000	0.000	0.000	0.000
184	X	186	HIS	0	0.008	0.020	42.966	-0.135	-0.135	0.000	0.000	0.000	0.000
185	X	187	ALA	0	0.019	0.008	40.013	-0.067	-0.067	0.000	0.000	0.000	0.000
186	X	188	TYR	0	0.009	-0.008	35.609	0.046	0.046	0.000	0.000	0.000	0.000
187	X	189	ARG	1	0.921	0.960	34.067	8.544	8.544	0.000	0.000	0.000	0.000
188	X	190	SER	0	-0.006	-0.001	28.473	-0.023	-0.023	0.000	0.000	0.000	0.000
189	X	191	ILE	0	0.078	0.040	29.558	-0.173	-0.173	0.000	0.000	0.000	0.000
190	X	192	GLY	0	0.088	0.029	26.298	-0.237	-0.237	0.000	0.000	0.000	0.000
191	X	193	LYS	1	0.810	0.877	25.334	10.873	10.873	0.000	0.000	0.000	0.000
192	X	194	VAL	0	0.020	0.014	26.519	-0.238	-0.238	0.000	0.000	0.000	0.000
193	X	195	LEU	0	0.030	0.014	24.598	-0.141	-0.141	0.000	0.000	0.000	0.000
194	X	196	ILE	0	-0.046	-0.018	21.194	-0.585	-0.585	0.000	0.000	0.000	0.000
195	X	197	ASP	-1	-0.894	-0.933	22.735	-12.089	-12.089	0.000	0.000	0.000	0.000
196	X	198	ARG	1	0.815	0.873	25.480	10.144	10.144	0.000	0.000	0.000	0.000
197	X	199	GLY	0	-0.018	0.005	21.399	-0.079	-0.079	0.000	0.000	0.000	0.000
198	X	200	GLU	-1	-0.833	-0.907	20.930	-12.295	-12.295	0.000	0.000	0.000	0.000
199	X	201	VAL	0	-0.029	-0.018	20.000	-0.234	-0.234	0.000	0.000	0.000	0.000
200	X	202	LYS	1	0.866	0.928	11.349	23.577	23.577	0.000	0.000	0.000	0.000
201	X	203	LYS	1	0.977	0.976	17.123	16.385	16.385	0.000	0.000	0.000	0.000
202	X	204	GLU	-1	-0.809	-0.903	13.189	-20.739	-20.739	0.000	0.000	0.000	0.000
203	X	205	ASP	-1	-0.775	-0.840	15.064	-20.314	-20.314	0.000	0.000	0.000	0.000
204	X	206	MET	0	-0.055	0.011	17.736	1.012	1.012	0.000	0.000	0.000	0.000
205	X	207	SER	0	0.036	0.015	21.279	0.328	0.328	0.000	0.000	0.000	0.000
206	X	208	MET	0	0.021	0.001	23.955	0.144	0.144	0.000	0.000	0.000	0.000
207	X	209	GLN	0	0.061	0.030	24.412	0.732	0.732	0.000	0.000	0.000	0.000
208	X	210	ALA	0	-0.002	0.009	21.803	0.053	0.053	0.000	0.000	0.000	0.000
209	X	211	ILE	0	-0.026	-0.024	23.679	0.178	0.178	0.000	0.000	0.000	0.000
210	X	212	ARG	1	0.853	0.915	27.061	10.291	10.291	0.000	0.000	0.000	0.000
211	X	213	HIS	1	0.928	0.980	23.142	13.072	13.072	0.000	0.000	0.000	0.000
212	X	214	TRP	0	-0.054	-0.023	24.861	0.176	0.176	0.000	0.000	0.000	0.000
213	X	215	GLY	0	0.009	-0.006	26.758	0.222	0.222	0.000	0.000	0.000	0.000
214	X	216	GLU	-1	-0.910	-0.971	28.644	-10.614	-10.614	0.000	0.000	0.000	0.000
215	X	217	THR	0	-0.088	-0.056	25.676	-0.073	-0.073	0.000	0.000	0.000	0.000
216	X	218	HIS	1	0.785	0.904	26.288	11.108	11.108	0.000	0.000	0.000	0.000
217	X	219	SER	0	0.000	-0.028	31.236	0.294	0.294	0.000	0.000	0.000	0.000
218	X	220	GLU	-1	-0.839	-0.943	35.067	-8.247	-8.247	0.000	0.000	0.000	0.000
219	X	221	ALA	0	-0.007	-0.004	37.595	0.045	0.045	0.000	0.000	0.000	0.000
220	X	222	GLU	-1	-0.785	-0.865	32.195	-9.726	-9.726	0.000	0.000	0.000	0.000
221	X	223	VAL	0	-0.005	0.005	32.764	-0.183	-0.183	0.000	0.000	0.000	0.000
222	X	224	ARG	1	0.855	0.915	34.567	7.367	7.367	0.000	0.000	0.000	0.000
223	X	225	GLU	-1	-0.814	-0.871	34.131	-9.246	-9.246	0.000	0.000	0.000	0.000
224	X	226	LEU	0	0.032	0.023	29.760	-0.018	-0.018	0.000	0.000	0.000	0.000
225	X	227	LEU	0	-0.027	-0.029	33.381	-0.011	-0.011	0.000	0.000	0.000	0.000
226	X	228	GLU	-1	-0.851	-0.927	35.778	-7.487	-7.487	0.000	0.000	0.000	0.000
227	X	229	GLN	0	-0.061	-0.015	33.682	0.126	0.126	0.000	0.000	0.000	0.000
228	X	230	ASN	0	-0.021	-0.015	35.253	0.062	0.062	0.000	0.000	0.000	0.000
229	X	231	PRO	0	0.039	0.027	37.138	0.141	0.141	0.000	0.000	0.000	0.000
230	X	232	SER	0	0.017	0.032	39.298	0.303	0.303	0.000	0.000	0.000	0.000
231	X	233	PHE	0	0.021	0.000	40.338	-0.144	-0.144	0.000	0.000	0.000	0.000
232	X	234	VAL	0	-0.020	-0.001	40.219	0.126	0.126	0.000	0.000	0.000	0.000
233	X	235	PHE	0	-0.006	-0.010	43.283	0.112	0.112	0.000	0.000	0.000	0.000
234	X	236	PHE	0	0.047	0.015	41.178	0.018	0.018	0.000	0.000	0.000	0.000
235	X	237	LYS	1	0.873	0.930	46.956	6.697	6.697	0.000	0.000	0.000	0.000
236	X	238	PRO	0	0.033	0.012	48.343	-0.140	-0.140	0.000	0.000	0.000	0.000
237	X	239	GLN	0	-0.011	0.028	46.478	0.107	0.107	0.000	0.000	0.000	0.000
238	X	240	SER	0	0.010	0.005	49.302	0.022	0.022	0.000	0.000	0.000	0.000
239	X	241	PHE	0	0.044	0.008	44.018	-0.114	-0.114	0.000	0.000	0.000	0.000
240	X	242	ALA	0	0.004	0.005	44.910	0.117	0.117	0.000	0.000	0.000	0.000
241	X	243	PRO	0	0.006	0.013	42.431	-0.126	-0.126	0.000	0.000	0.000	0.000
242	X	244	VAL	0	0.028	0.013	36.235	0.035	0.035	0.000	0.000	0.000	0.000
243	X	245	LYS	1	0.920	0.968	38.589	7.326	7.326	0.000	0.000	0.000	0.000
244	X	246	GLY	0	0.079	0.063	35.209	-0.127	-0.127	0.000	0.000	0.000	0.000
245	X	247	ALA	0	-0.044	-0.048	34.700	0.291	0.291	0.000	0.000	0.000	0.000
246	X	248	SER	0	-0.104	-0.066	36.276	0.216	0.216	0.000	0.000	0.000	0.000
247	X	249	ALA	0	-0.038	-0.023	37.955	0.207	0.207	0.000	0.000	0.000	0.000
248	X	250	VAL	0	-0.014	-0.007	38.171	0.229	0.229	0.000	0.000	0.000	0.000
249	X	251	PRO	0	-0.038	-0.022	38.466	-0.188	-0.188	0.000	0.000	0.000	0.000
250	X	252	LEU	0	-0.001	0.016	33.139	-0.063	-0.063	0.000	0.000	0.000	0.000
251	X	253	VAL	0	0.046	0.027	35.637	0.080	0.080	0.000	0.000	0.000	0.000
252	X	254	GLY	0	-0.001	0.002	32.704	-0.297	-0.297	0.000	0.000	0.000	0.000
253	X	255	ARG	1	0.875	0.932	28.391	10.479	10.479	0.000	0.000	0.000	0.000
254	X	256	ALA	0	0.062	0.023	30.310	-0.109	-0.109	0.000	0.000	0.000	0.000
255	X	257	SER	0	-0.041	-0.022	31.050	0.119	0.119	0.000	0.000	0.000	0.000
256	X	258	VAL	0	0.020	0.008	25.965	-0.291	-0.291	0.000	0.000	0.000	0.000
257	X	259	ALA	0	-0.020	0.006	27.383	0.407	0.407	0.000	0.000	0.000	0.000
258	X	260	SER	0	0.015	-0.022	25.699	-0.459	-0.459	0.000	0.000	0.000	0.000
259	X	261	ASP	-1	-0.752	-0.846	24.720	-11.743	-11.743	0.000	0.000	0.000	0.000
260	X	262	ARG	1	0.941	0.957	26.679	9.396	9.396	0.000	0.000	0.000	0.000
261	X	263	SER	0	-0.067	-0.050	27.256	0.166	0.166	0.000	0.000	0.000	0.000
262	X	264	ILE	0	-0.023	0.003	22.889	-0.056	-0.056	0.000	0.000	0.000	0.000
263	X	265	ILE	0	0.010	-0.004	24.381	0.033	0.033	0.000	0.000	0.000	0.000
264	X	266	PRO	0	0.027	0.029	27.857	0.174	0.174	0.000	0.000	0.000	0.000
265	X	267	PRO	0	-0.013	-0.011	31.596	-0.049	-0.049	0.000	0.000	0.000	0.000
266	X	268	GLY	0	0.022	0.014	33.837	0.183	0.183	0.000	0.000	0.000	0.000
267	X	269	THR	0	-0.012	-0.006	29.388	0.124	0.124	0.000	0.000	0.000	0.000
268	X	270	THR	0	0.043	0.014	31.362	-0.035	-0.035	0.000	0.000	0.000	0.000
269	X	271	LEU	0	-0.039	-0.010	25.872	-0.279	-0.279	0.000	0.000	0.000	0.000
270	X	272	LEU	0	0.046	0.028	26.352	0.355	0.355	0.000	0.000	0.000	0.000
271	X	273	ALA	0	-0.003	-0.013	23.419	-0.534	-0.534	0.000	0.000	0.000	0.000
272	X	274	GLU	-1	-0.851	-0.928	20.808	-13.514	-13.514	0.000	0.000	0.000	0.000
273	X	275	VAL	0	-0.030	-0.015	20.534	-0.929	-0.929	0.000	0.000	0.000	0.000
274	X	276	PRO	0	-0.027	-0.007	17.810	0.284	0.284	0.000	0.000	0.000	0.000
275	X	277	LEU	0	-0.011	-0.003	19.996	0.476	0.476	0.000	0.000	0.000	0.000
276	X	278	LEU	0	-0.022	-0.015	19.909	-0.916	-0.916	0.000	0.000	0.000	0.000
277	X	279	ASP	-1	-0.801	-0.902	21.530	-13.957	-13.957	0.000	0.000	0.000	0.000
278	X	280	ASN	0	0.007	-0.012	23.529	-0.097	-0.097	0.000	0.000	0.000	0.000
279	X	281	ASN	0	-0.039	-0.001	21.814	0.609	0.609	0.000	0.000	0.000	0.000
280	X	282	GLY	0	0.008	0.017	21.648	-0.308	-0.308	0.000	0.000	0.000	0.000
281	X	283	LYS	1	0.860	0.928	14.190	19.371	19.371	0.000	0.000	0.000	0.000
282	X	284	PHE	0	-0.013	0.007	14.703	0.505	0.505	0.000	0.000	0.000	0.000
283	X	285	ASN	0	-0.016	-0.017	17.438	-0.791	-0.791	0.000	0.000	0.000	0.000
284	X	286	GLY	0	0.001	0.000	17.656	0.461	0.461	0.000	0.000	0.000	0.000
285	X	287	GLN	0	-0.035	-0.008	18.679	0.401	0.401	0.000	0.000	0.000	0.000
286	X	288	TYR	0	-0.032	-0.048	15.553	-0.758	-0.758	0.000	0.000	0.000	0.000
287	X	289	GLU	-1	-0.830	-0.900	22.422	-10.708	-10.708	0.000	0.000	0.000	0.000
288	X	290	LEU	0	0.048	0.038	25.319	-0.240	-0.240	0.000	0.000	0.000	0.000
289	X	291	ARG	1	0.788	0.882	26.708	11.364	11.364	0.000	0.000	0.000	0.000
290	X	292	LEU	0	0.017	0.015	27.935	-0.326	-0.326	0.000	0.000	0.000	0.000
291	X	293	MET	0	-0.035	-0.018	25.049	0.134	0.134	0.000	0.000	0.000	0.000
292	X	294	VAL	0	-0.004	0.003	30.406	0.013	0.013	0.000	0.000	0.000	0.000
293	X	295	ALA	0	0.025	0.028	29.198	-0.085	-0.085	0.000	0.000	0.000	0.000
294	X	296	LEU	0	-0.026	-0.014	30.794	0.387	0.387	0.000	0.000	0.000	0.000
295	X	297	ASP	-1	-0.745	-0.834	31.159	-9.267	-9.267	0.000	0.000	0.000	0.000
296	X	298	VAL	0	-0.059	-0.034	29.543	-0.227	-0.227	0.000	0.000	0.000	0.000
297	X	299	GLY	0	0.103	0.047	27.966	0.213	0.213	0.000	0.000	0.000	0.000
298	X	300	GLY	0	-0.054	-0.030	27.576	-0.201	-0.201	0.000	0.000	0.000	0.000
299	X	301	ALA	0	-0.015	-0.019	22.993	-0.043	-0.043	0.000	0.000	0.000	0.000
300	X	302	ILE	0	-0.019	0.032	22.645	-0.523	-0.523	0.000	0.000	0.000	0.000
301	X	303	LYS	1	0.890	0.933	21.998	12.553	12.553	0.000	0.000	0.000	0.000
302	X	304	GLY	0	0.030	0.011	20.691	-0.753	-0.753	0.000	0.000	0.000	0.000
303	X	305	GLN	0	-0.010	-0.025	18.319	-0.058	-0.058	0.000	0.000	0.000	0.000
304	X	306	HIS	0	-0.057	-0.021	19.215	-0.584	-0.584	0.000	0.000	0.000	0.000
305	X	307	PHE	0	0.001	-0.013	20.133	0.887	0.887	0.000	0.000	0.000	0.000
306	X	308	ASP	-1	-0.801	-0.888	21.910	-13.235	-13.235	0.000	0.000	0.000	0.000
307	X	309	ILE	0	-0.008	-0.015	23.101	0.558	0.558	0.000	0.000	0.000	0.000
308	X	310	TYR	0	0.014	0.014	26.264	0.065	0.065	0.000	0.000	0.000	0.000
309	X	311	GLN	0	0.056	0.012	25.493	0.523	0.523	0.000	0.000	0.000	0.000
310	X	312	GLY	0	0.009	0.010	30.132	0.180	0.180	0.000	0.000	0.000	0.000
311	X	313	ILE	0	-0.018	-0.013	33.812	-0.124	-0.124	0.000	0.000	0.000	0.000
312	X	314	GLY	0	0.025	0.018	36.179	0.059	0.059	0.000	0.000	0.000	0.000
313	X	315	PRO	0	0.031	-0.005	34.120	-0.279	-0.279	0.000	0.000	0.000	0.000
314	X	316	GLU	-1	-0.839	-0.932	32.262	-9.890	-9.890	0.000	0.000	0.000	0.000
315	X	317	ALA	0	-0.069	-0.028	30.896	-0.347	-0.347	0.000	0.000	0.000	0.000
316	X	318	GLY	0	0.024	-0.001	29.324	-0.373	-0.373	0.000	0.000	0.000	0.000
317	X	319	HIS	0	-0.017	-0.014	27.803	-0.727	-0.727	0.000	0.000	0.000	0.000
318	X	320	ARG	1	0.857	0.930	26.077	9.873	9.873	0.000	0.000	0.000	0.000
319	X	321	ALA	0	-0.063	-0.007	24.963	-0.452	-0.452	0.000	0.000	0.000	0.000
320	X	322	GLY	0	0.031	0.024	22.163	-0.619	-0.619	0.000	0.000	0.000	0.000
321	X	323	TRP	0	-0.032	-0.050	20.027	0.334	0.334	0.000	0.000	0.000	0.000
322	X	324	TYR	0	-0.019	-0.003	15.529	-0.577	-0.577	0.000	0.000	0.000	0.000
323	X	325	ASN	0	-0.043	-0.023	14.394	0.895	0.895	0.000	0.000	0.000	0.000
324	X	326	HIS	1	0.827	0.912	14.896	16.389	16.389	0.000	0.000	0.000	0.000
325	X	327	TYR	0	-0.008	-0.010	11.725	-0.530	-0.530	0.000	0.000	0.000	0.000
326	X	328	GLY	0	0.050	0.030	15.086	0.267	0.267	0.000	0.000	0.000	0.000
327	X	329	ARG	1	0.929	1.003	16.133	16.652	16.652	0.000	0.000	0.000	0.000
328	X	330	VAL	0	-0.014	-0.015	18.854	0.773	0.773	0.000	0.000	0.000	0.000
329	X	331	TRP	0	0.005	-0.005	20.907	-0.267	-0.267	0.000	0.000	0.000	0.000
330	X	332	VAL	0	-0.002	-0.004	24.453	0.431	0.431	0.000	0.000	0.000	0.000
331	X	333	LEU	0	-0.034	-0.012	27.078	0.040	0.040	0.000	0.000	0.000	0.000
332	X	334	LYS	1	0.917	0.951	29.942	10.588	10.588	0.000	0.000	0.000	0.000
333	X	335	THR	0	0.005	-0.013	32.996	-0.122	-0.122	0.000	0.000	0.000	0.000
334	X	336	ALA	0	-0.002	0.012	35.486	-0.036	-0.036	0.000	0.000	0.000	0.000
335	X	337	PRO	-1	-0.963	-0.968	37.070	-7.686	-7.686	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:3:SER)