FMO DATABASE

FMODB ID: 2GZQR

Calculation Name: 2FXT-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FXT

Chain ID: A

ChEMBL ID:

UniProt ID: Q01852

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2114737.477772
FMO2-HF: Nuclear repulsion	2038142.920931
FMO2-HF: Total energy	-76594.556841
FMO2-MP2: Total energy	-76819.652837

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:234:SER)

Summations of interaction energy for fragment #1(A:234: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.
29.895	33.492	0.05	-1.391	-2.255	-0.003

Interaction energy analysis for fragmet #1(A:234:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.902 / q_NPA : 0.941

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	236	GLN	0	-0.015	-0.002	3.006	8.199	10.431	0.033	-0.913	-1.352	-0.003
4	A	237	SER	0	0.031	0.007	3.182	10.090	11.193	0.018	-0.447	-0.674	0.000
5	A	238	LEU	0	-0.007	-0.007	4.679	5.141	5.403	-0.001	-0.031	-0.229	0.000
6	A	239	LYS	1	0.983	0.991	7.207	38.072	38.072	0.000	0.000	0.000	0.000
7	A	240	ASN	0	0.019	0.012	7.747	-1.427	-1.427	0.000	0.000	0.000	0.000
8	A	241	LYS	1	1.010	1.013	7.240	35.028	35.028	0.000	0.000	0.000	0.000
9	A	242	LEU	0	0.036	0.023	11.101	1.772	1.772	0.000	0.000	0.000	0.000
10	A	243	TRP	0	-0.048	-0.034	12.963	2.351	2.351	0.000	0.000	0.000	0.000
11	A	244	ASP	-1	-0.922	-0.978	13.193	-20.676	-20.676	0.000	0.000	0.000	0.000
12	A	245	GLU	-1	-0.928	-0.952	14.694	-16.985	-16.985	0.000	0.000	0.000	0.000
13	A	246	SER	0	-0.094	-0.040	16.561	0.927	0.927	0.000	0.000	0.000	0.000
14	A	247	GLU	-1	-0.861	-0.932	19.752	-13.916	-13.916	0.000	0.000	0.000	0.000
15	A	248	ASN	0	-0.024	-0.011	18.748	0.813	0.813	0.000	0.000	0.000	0.000
16	A	249	PRO	0	0.058	0.011	20.655	-0.435	-0.435	0.000	0.000	0.000	0.000
17	A	250	LEU	0	0.035	0.010	19.664	0.072	0.072	0.000	0.000	0.000	0.000
18	A	251	ILE	0	-0.012	-0.014	15.991	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	252	VAL	0	-0.005	0.018	19.222	-0.378	-0.378	0.000	0.000	0.000	0.000
20	A	253	VAL	0	0.019	0.015	21.572	0.109	0.109	0.000	0.000	0.000	0.000
21	A	254	MET	0	-0.031	-0.009	19.179	0.041	0.041	0.000	0.000	0.000	0.000
22	A	255	ARG	1	0.917	0.956	17.215	17.315	17.315	0.000	0.000	0.000	0.000
23	A	256	LYS	1	0.784	0.904	20.299	11.464	11.464	0.000	0.000	0.000	0.000
24	A	257	ILE	0	-0.019	-0.011	23.401	0.330	0.330	0.000	0.000	0.000	0.000
25	A	258	THR	0	-0.051	-0.017	18.959	0.163	0.163	0.000	0.000	0.000	0.000
26	A	259	ASN	0	-0.056	-0.041	17.839	-0.910	-0.910	0.000	0.000	0.000	0.000
27	A	260	LYS	1	0.904	0.984	21.586	12.668	12.668	0.000	0.000	0.000	0.000
28	A	261	VAL	0	0.020	-0.005	24.784	0.242	0.242	0.000	0.000	0.000	0.000
29	A	262	GLY	0	0.030	0.011	26.295	-0.120	-0.120	0.000	0.000	0.000	0.000
30	A	263	GLY	0	0.005	0.018	23.745	0.349	0.349	0.000	0.000	0.000	0.000
31	A	264	PHE	0	0.002	-0.015	21.471	-0.670	-0.670	0.000	0.000	0.000	0.000
32	A	265	PHE	0	0.010	-0.001	20.511	0.462	0.462	0.000	0.000	0.000	0.000
33	A	266	ALA	0	0.002	-0.003	22.011	-0.525	-0.525	0.000	0.000	0.000	0.000
34	A	267	GLU	-1	-0.923	-0.948	19.919	-14.078	-14.078	0.000	0.000	0.000	0.000
35	A	268	THR	0	-0.026	-0.027	22.653	0.466	0.466	0.000	0.000	0.000	0.000
36	A	269	GLU	-1	-0.872	-0.918	23.737	-10.956	-10.956	0.000	0.000	0.000	0.000
37	A	270	SER	0	-0.002	0.012	24.516	0.279	0.279	0.000	0.000	0.000	0.000
38	A	271	SER	0	0.013	-0.008	26.678	0.469	0.469	0.000	0.000	0.000	0.000
39	A	272	ARG	1	0.904	0.970	29.334	9.487	9.487	0.000	0.000	0.000	0.000
40	A	273	VAL	0	0.040	0.046	27.999	0.271	0.271	0.000	0.000	0.000	0.000
41	A	274	TYR	0	-0.005	-0.022	28.379	0.257	0.257	0.000	0.000	0.000	0.000
42	A	275	SER	0	-0.067	-0.074	32.699	0.327	0.327	0.000	0.000	0.000	0.000
43	A	276	GLN	0	0.035	0.015	33.286	0.307	0.307	0.000	0.000	0.000	0.000
44	A	277	PHE	0	0.032	0.001	31.649	0.179	0.179	0.000	0.000	0.000	0.000
45	A	278	LYS	1	0.829	0.917	36.742	8.126	8.126	0.000	0.000	0.000	0.000
46	A	279	LEU	0	-0.054	-0.034	38.817	0.200	0.200	0.000	0.000	0.000	0.000
47	A	280	MET	0	-0.044	0.014	36.785	0.181	0.181	0.000	0.000	0.000	0.000
48	A	281	ASP	-1	-0.761	-0.864	40.930	-7.094	-7.094	0.000	0.000	0.000	0.000
49	A	282	PRO	0	0.002	-0.002	41.336	-0.152	-0.152	0.000	0.000	0.000	0.000
50	A	283	THR	0	-0.035	-0.009	42.564	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	284	PHE	0	-0.004	0.018	34.010	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	285	SER	0	-0.011	-0.031	36.984	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	286	ASN	0	0.084	0.043	31.152	-0.184	-0.184	0.000	0.000	0.000	0.000
54	A	287	GLU	-1	-0.919	-0.947	34.464	-8.393	-8.393	0.000	0.000	0.000	0.000
55	A	288	SER	0	-0.048	-0.011	37.070	0.018	0.018	0.000	0.000	0.000	0.000
56	A	289	PHE	0	0.076	0.029	33.552	0.026	0.026	0.000	0.000	0.000	0.000
57	A	290	THR	0	0.000	-0.009	33.319	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	291	ARG	1	0.868	0.942	35.177	7.332	7.332	0.000	0.000	0.000	0.000
59	A	292	HIS	0	0.002	-0.008	38.730	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	293	LEU	0	-0.016	0.003	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	294	ARG	1	0.935	0.960	35.750	8.210	8.210	0.000	0.000	0.000	0.000
62	A	295	GLU	-1	-0.941	-0.995	37.288	-7.234	-7.234	0.000	0.000	0.000	0.000
63	A	296	TYR	0	-0.030	-0.015	40.492	0.166	0.166	0.000	0.000	0.000	0.000
64	A	297	ILE	0	0.028	0.021	37.853	-0.084	-0.084	0.000	0.000	0.000	0.000
65	A	298	VAL	0	-0.023	-0.022	33.883	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	299	PRO	0	-0.007	-0.007	36.937	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	300	GLU	-1	-0.780	-0.858	39.459	-7.197	-7.197	0.000	0.000	0.000	0.000
68	A	301	ILE	0	0.018	-0.012	35.060	0.002	0.002	0.000	0.000	0.000	0.000
69	A	302	LEU	0	-0.024	-0.016	33.623	-0.086	-0.086	0.000	0.000	0.000	0.000
70	A	303	GLU	-1	-0.904	-0.949	37.699	-7.130	-7.130	0.000	0.000	0.000	0.000
71	A	304	ALA	0	-0.017	-0.005	41.240	0.133	0.133	0.000	0.000	0.000	0.000
72	A	305	TYR	0	-0.042	-0.014	33.386	-0.112	-0.112	0.000	0.000	0.000	0.000
73	A	306	VAL	0	-0.024	-0.001	37.524	0.028	0.028	0.000	0.000	0.000	0.000
74	A	307	LYS	1	0.801	0.898	39.843	7.342	7.342	0.000	0.000	0.000	0.000
75	A	308	GLY	0	0.002	0.012	42.808	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	309	ASP	-1	-0.908	-0.954	44.114	-6.702	-6.702	0.000	0.000	0.000	0.000
77	A	310	VAL	0	-0.029	-0.032	43.848	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	311	LYS	1	0.919	0.957	44.794	6.152	6.152	0.000	0.000	0.000	0.000
79	A	312	VAL	0	0.072	0.047	42.801	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	313	LEU	0	0.060	0.028	38.453	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	314	LYS	1	0.862	0.932	41.011	6.802	6.802	0.000	0.000	0.000	0.000
82	A	315	LYS	1	0.804	0.895	43.564	6.907	6.907	0.000	0.000	0.000	0.000
83	A	316	TRP	0	0.039	0.021	38.532	-0.206	-0.206	0.000	0.000	0.000	0.000
84	A	317	PHE	0	-0.062	-0.046	35.324	-0.260	-0.260	0.000	0.000	0.000	0.000
85	A	318	SER	0	0.058	0.014	35.781	0.220	0.220	0.000	0.000	0.000	0.000
86	A	319	GLU	-1	-0.897	-0.972	37.710	-7.893	-7.893	0.000	0.000	0.000	0.000
87	A	320	ALA	0	-0.020	0.004	33.425	0.001	0.001	0.000	0.000	0.000	0.000
88	A	321	PRO	0	-0.027	-0.011	33.525	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	322	PHE	0	0.003	0.022	34.793	0.103	0.103	0.000	0.000	0.000	0.000
90	A	323	ASN	0	-0.021	-0.016	37.940	0.267	0.267	0.000	0.000	0.000	0.000
91	A	324	VAL	0	-0.004	0.002	32.461	0.065	0.065	0.000	0.000	0.000	0.000
92	A	325	TYR	0	0.051	0.027	35.884	0.023	0.023	0.000	0.000	0.000	0.000
93	A	326	ALA	0	-0.008	-0.020	37.537	0.163	0.163	0.000	0.000	0.000	0.000
94	A	327	ALA	0	-0.024	-0.008	37.444	0.209	0.209	0.000	0.000	0.000	0.000
95	A	328	GLN	0	0.019	0.001	33.755	0.028	0.028	0.000	0.000	0.000	0.000
96	A	329	GLN	0	0.003	0.006	38.665	0.143	0.143	0.000	0.000	0.000	0.000
97	A	330	LYS	1	0.905	0.950	41.945	7.467	7.467	0.000	0.000	0.000	0.000
98	A	331	ILE	0	0.049	0.030	37.875	0.140	0.140	0.000	0.000	0.000	0.000
99	A	332	PHE	0	-0.011	-0.006	37.720	0.106	0.106	0.000	0.000	0.000	0.000
100	A	333	LYS	1	0.809	0.903	43.161	7.102	7.102	0.000	0.000	0.000	0.000
101	A	334	GLU	-1	-0.903	-0.947	43.742	-7.122	-7.122	0.000	0.000	0.000	0.000
102	A	335	GLN	0	-0.038	-0.010	40.831	0.051	0.051	0.000	0.000	0.000	0.000
103	A	336	ASP	-1	-0.938	-0.968	46.194	-6.185	-6.185	0.000	0.000	0.000	0.000
104	A	337	VAL	0	-0.025	-0.016	44.263	0.119	0.119	0.000	0.000	0.000	0.000
105	A	338	TYR	0	-0.052	-0.029	45.504	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	339	ALA	0	0.082	0.048	41.387	0.022	0.022	0.000	0.000	0.000	0.000
107	A	340	ASP	-1	-0.839	-0.921	43.351	-6.585	-6.585	0.000	0.000	0.000	0.000
108	A	341	GLY	0	0.075	0.034	42.051	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	342	ARG	1	0.800	0.890	42.284	6.881	6.881	0.000	0.000	0.000	0.000
110	A	343	ILE	0	0.041	0.031	37.980	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	344	LEU	0	0.003	-0.010	39.133	0.237	0.237	0.000	0.000	0.000	0.000
112	A	345	ASP	-1	-0.930	-0.969	35.958	-8.758	-8.758	0.000	0.000	0.000	0.000
113	A	346	ILE	0	-0.034	-0.024	35.381	0.014	0.014	0.000	0.000	0.000	0.000
114	A	347	ARG	1	0.949	0.991	31.918	8.758	8.758	0.000	0.000	0.000	0.000
115	A	348	GLY	0	-0.003	-0.004	30.391	-0.299	-0.299	0.000	0.000	0.000	0.000
116	A	349	VAL	0	-0.040	-0.023	30.621	0.213	0.213	0.000	0.000	0.000	0.000
117	A	350	GLU	-1	-0.908	-0.948	27.299	-10.639	-10.639	0.000	0.000	0.000	0.000
118	A	351	ILE	0	-0.007	-0.007	28.087	-0.297	-0.297	0.000	0.000	0.000	0.000
119	A	352	VAL	0	-0.004	0.008	22.033	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	353	SER	0	-0.079	-0.048	22.346	-0.749	-0.749	0.000	0.000	0.000	0.000
121	A	354	ALA	0	0.071	0.041	24.424	0.311	0.311	0.000	0.000	0.000	0.000
122	A	355	LYS	1	0.878	0.929	20.025	13.876	13.876	0.000	0.000	0.000	0.000
123	A	356	LEU	0	0.035	0.028	25.657	0.313	0.313	0.000	0.000	0.000	0.000
124	A	357	LEU	0	-0.034	-0.020	26.053	-0.630	-0.630	0.000	0.000	0.000	0.000
125	A	358	ALA	0	0.031	0.008	25.900	0.297	0.297	0.000	0.000	0.000	0.000
126	A	359	PRO	0	-0.057	-0.022	27.862	0.319	0.319	0.000	0.000	0.000	0.000
127	A	360	GLN	0	0.000	-0.019	30.824	0.036	0.036	0.000	0.000	0.000	0.000
128	A	361	ASP	-1	-0.911	-0.945	30.566	-9.861	-9.861	0.000	0.000	0.000	0.000
129	A	362	ILE	0	0.006	0.016	31.503	0.078	0.078	0.000	0.000	0.000	0.000
130	A	363	PRO	0	0.006	0.013	30.407	-0.478	-0.478	0.000	0.000	0.000	0.000
131	A	364	VAL	0	-0.004	-0.007	27.085	0.195	0.195	0.000	0.000	0.000	0.000
132	A	365	LEU	0	0.001	-0.001	28.319	-0.285	-0.285	0.000	0.000	0.000	0.000
133	A	366	VAL	0	-0.046	-0.025	23.922	0.060	0.060	0.000	0.000	0.000	0.000
134	A	367	VAL	0	0.008	0.003	26.784	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	368	GLY	0	-0.003	0.006	26.341	-0.247	-0.247	0.000	0.000	0.000	0.000
136	A	369	CYS	0	-0.046	-0.019	27.270	0.382	0.382	0.000	0.000	0.000	0.000
137	A	370	ARG	1	0.976	0.987	24.393	11.226	11.226	0.000	0.000	0.000	0.000
138	A	371	ALA	0	0.042	0.021	30.803	0.275	0.275	0.000	0.000	0.000	0.000
139	A	372	GLN	0	-0.008	0.013	34.183	0.027	0.027	0.000	0.000	0.000	0.000
140	A	373	GLU	-1	-0.697	-0.816	34.655	-8.781	-8.781	0.000	0.000	0.000	0.000
141	A	374	ILE	0	0.025	0.019	37.855	-0.086	-0.086	0.000	0.000	0.000	0.000
142	A	375	ASN	0	0.015	0.008	36.632	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	376	LEU	0	0.031	0.016	39.744	0.019	0.019	0.000	0.000	0.000	0.000
144	A	377	TYR	0	0.022	0.002	37.678	-0.071	-0.071	0.000	0.000	0.000	0.000
145	A	378	ARG	1	0.875	0.939	44.504	6.625	6.625	0.000	0.000	0.000	0.000
146	A	379	LYS	1	0.956	0.975	47.948	6.553	6.553	0.000	0.000	0.000	0.000
147	A	380	LYS	1	0.909	0.957	50.373	5.997	5.997	0.000	0.000	0.000	0.000
148	A	381	LYS	1	0.900	0.948	52.754	5.575	5.575	0.000	0.000	0.000	0.000
149	A	382	THR	0	0.020	0.003	55.289	0.037	0.037	0.000	0.000	0.000	0.000
150	A	383	GLY	0	0.006	0.020	52.995	0.047	0.047	0.000	0.000	0.000	0.000
151	A	384	GLU	-1	-0.861	-0.941	51.234	-6.099	-6.099	0.000	0.000	0.000	0.000
152	A	385	ILE	0	-0.021	0.000	46.884	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	386	ALA	0	-0.033	-0.026	46.196	-0.155	-0.155	0.000	0.000	0.000	0.000
154	A	387	ALA	0	-0.048	-0.014	43.662	0.091	0.091	0.000	0.000	0.000	0.000
155	A	388	GLY	0	0.006	-0.007	43.719	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	389	ASP	-1	-0.912	-0.953	44.776	-6.556	-6.556	0.000	0.000	0.000	0.000
157	A	390	GLU	-1	-0.924	-0.949	40.354	-7.742	-7.742	0.000	0.000	0.000	0.000
158	A	391	ALA	0	-0.022	-0.009	40.894	-0.210	-0.210	0.000	0.000	0.000	0.000
159	A	392	ASN	0	-0.070	-0.040	37.047	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	393	ILE	0	-0.019	-0.015	37.713	0.001	0.001	0.000	0.000	0.000	0.000
161	A	394	LEU	0	-0.008	0.009	32.749	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	395	MET	0	-0.050	-0.039	29.142	0.151	0.151	0.000	0.000	0.000	0.000
163	A	396	SER	0	0.025	0.025	29.985	-0.353	-0.353	0.000	0.000	0.000	0.000
164	A	397	SER	0	-0.051	-0.028	26.012	0.008	0.008	0.000	0.000	0.000	0.000
165	A	398	TYR	0	-0.041	-0.063	28.007	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	399	ALA	0	-0.040	-0.011	25.229	-0.214	-0.214	0.000	0.000	0.000	0.000
167	A	400	MET	0	-0.026	0.006	27.225	0.138	0.138	0.000	0.000	0.000	0.000
168	A	401	VAL	0	-0.013	0.000	26.723	-0.179	-0.179	0.000	0.000	0.000	0.000
169	A	402	PHE	0	0.064	0.021	29.289	0.256	0.256	0.000	0.000	0.000	0.000
170	A	403	THR	0	-0.031	-0.033	31.473	-0.238	-0.238	0.000	0.000	0.000	0.000
171	A	404	ARG	1	0.813	0.889	34.005	7.796	7.796	0.000	0.000	0.000	0.000
172	A	405	ASP	-1	-0.823	-0.898	37.469	-7.823	-7.823	0.000	0.000	0.000	0.000
173	A	406	PRO	0	-0.022	-0.044	39.460	0.110	0.110	0.000	0.000	0.000	0.000
174	A	407	GLU	-1	-0.983	-0.962	42.432	-6.765	-6.765	0.000	0.000	0.000	0.000
175	A	408	GLN	0	-0.050	-0.048	42.988	-0.118	-0.118	0.000	0.000	0.000	0.000
176	A	409	ILE	0	0.025	0.012	42.707	-0.120	-0.120	0.000	0.000	0.000	0.000
177	A	410	ASP	-1	-0.929	-0.960	45.734	-6.411	-6.411	0.000	0.000	0.000	0.000
178	A	411	ASP	-1	-0.858	-0.943	46.733	-6.710	-6.710	0.000	0.000	0.000	0.000
179	A	412	ASP	-1	-0.938	-0.960	48.736	-6.100	-6.100	0.000	0.000	0.000	0.000
180	A	413	GLU	-1	-0.940	-0.945	46.566	-6.886	-6.886	0.000	0.000	0.000	0.000
181	A	414	THR	0	-0.058	-0.026	41.465	-0.128	-0.128	0.000	0.000	0.000	0.000
182	A	415	GLU	-1	-0.847	-0.923	42.442	-7.257	-7.257	0.000	0.000	0.000	0.000
183	A	416	GLY	0	0.058	0.031	42.133	-0.118	-0.118	0.000	0.000	0.000	0.000
184	A	417	TRP	0	-0.068	-0.034	34.625	-0.377	-0.377	0.000	0.000	0.000	0.000
185	A	418	LYS	1	0.898	0.946	37.133	7.731	7.731	0.000	0.000	0.000	0.000
186	A	419	ILE	0	-0.005	-0.002	32.470	-0.285	-0.285	0.000	0.000	0.000	0.000
187	A	420	LEU	0	0.029	0.028	30.555	0.108	0.108	0.000	0.000	0.000	0.000
188	A	421	GLU	-1	-0.935	-1.006	29.191	-10.892	-10.892	0.000	0.000	0.000	0.000
189	A	422	PHE	0	0.057	0.030	29.180	-0.402	-0.402	0.000	0.000	0.000	0.000
190	A	423	VAL	0	-0.056	-0.025	25.426	-0.087	-0.087	0.000	0.000	0.000	0.000
191	A	424	ARG	1	0.789	0.880	28.798	9.591	9.591	0.000	0.000	0.000	0.000
192	A	425	GLY	-1	-0.829	-0.914	26.317	-11.134	-11.134	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:234:SER)