FMO DATABASE

FMODB ID: 5GL7Z

Calculation Name: 2GCL-B-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GCL

Chain ID: B

ChEMBL ID:

UniProt ID: Q04636

Base Structure: X-ray

Registration Date: 2025-10-12

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	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3098912.292818
FMO2-HF: Nuclear repulsion	3002289.104113
FMO2-HF: Total energy	-96623.188705
FMO2-MP2: Total energy	-96907.235533

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(B:238:ALA)

Summations of interaction energy for fragment #1(B:238:ALA)

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.
-147.008	-138.063	14.177	-11.611	-11.516	-0.131

Interaction energy analysis for fragmet #1(B:238:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.892

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	B	240	ASP	-1	-0.760	-0.856	1.766	-105.106	-104.491	11.399	-6.783	-5.231	-0.081
4	B	241	ALA	0	-0.070	-0.029	3.124	7.824	8.676	0.081	-0.343	-0.591	-0.001
5	B	242	ILE	0	0.043	0.029	4.674	2.418	2.404	-0.001	-0.006	0.021	0.000
7	B	244	SER	0	-0.017	-0.037	3.007	-7.845	-6.567	0.150	-0.657	-0.772	-0.005
21	B	258	ASP	-1	-0.749	-0.847	4.697	-40.796	-40.711	-0.001	-0.009	-0.075	0.000
23	B	260	ASP	-1	-0.781	-0.865	2.574	-94.657	-90.253	2.046	-3.110	-3.341	-0.037
24	B	261	ILE	0	-0.013	-0.015	4.696	4.160	4.175	-0.001	-0.006	-0.008	0.000
25	B	262	TYR	0	-0.011	-0.014	2.872	-2.771	-1.970	0.031	-0.342	-0.491	-0.003
30	B	267	ARG	1	0.892	0.930	4.400	54.452	54.527	-0.001	-0.004	-0.070	0.000
32	B	269	ARG	1	0.854	0.904	2.713	56.238	57.072	0.474	-0.351	-0.958	-0.004
6	B	243	VAL	0	0.027	0.010	6.588	2.706	2.706	0.000	0.000	0.000	0.000
8	B	245	PHE	0	0.007	0.012	5.406	3.623	3.623	0.000	0.000	0.000	0.000
9	B	246	GLN	0	-0.011	-0.028	5.103	0.249	0.249	0.000	0.000	0.000	0.000
10	B	247	ASP	-1	-0.853	-0.926	8.126	-18.337	-18.337	0.000	0.000	0.000	0.000
11	B	248	VAL	0	0.034	0.040	10.747	2.420	2.420	0.000	0.000	0.000	0.000
12	B	249	PHE	0	-0.017	-0.010	12.809	0.177	0.177	0.000	0.000	0.000	0.000
13	B	250	PHE	0	0.027	0.006	12.490	0.388	0.388	0.000	0.000	0.000	0.000
14	B	251	THR	0	-0.037	-0.030	17.273	0.670	0.670	0.000	0.000	0.000	0.000
15	B	252	THR	0	-0.017	-0.007	20.334	0.580	0.580	0.000	0.000	0.000	0.000
16	B	253	PRO	0	0.052	0.016	16.719	-0.208	-0.208	0.000	0.000	0.000	0.000
17	B	254	ARG	1	0.922	0.960	18.122	12.518	12.518	0.000	0.000	0.000	0.000
18	B	255	GLY	0	-0.026	-0.013	16.367	0.115	0.115	0.000	0.000	0.000	0.000
19	B	256	ARG	1	0.823	0.913	13.280	18.921	18.921	0.000	0.000	0.000	0.000
20	B	257	TYR	0	-0.037	-0.027	10.108	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	259	ILE	0	-0.038	-0.028	7.160	0.009	0.009	0.000	0.000	0.000	0.000
26	B	263	LYS	1	0.997	1.003	8.527	21.913	21.913	0.000	0.000	0.000	0.000
27	B	264	ASN	0	0.020	0.001	12.170	1.776	1.776	0.000	0.000	0.000	0.000
28	B	265	SER	0	-0.035	-0.029	9.909	1.775	1.775	0.000	0.000	0.000	0.000
29	B	266	ILE	0	0.038	0.036	8.766	-2.408	-2.408	0.000	0.000	0.000	0.000
31	B	268	LEU	0	-0.028	0.010	7.359	-2.033	-2.033	0.000	0.000	0.000	0.000
33	B	270	GLY	0	0.072	0.047	7.903	0.164	0.164	0.000	0.000	0.000	0.000
34	B	271	LYS	1	0.911	0.958	10.857	17.142	17.142	0.000	0.000	0.000	0.000
35	B	272	THR	0	-0.047	-0.028	12.821	0.211	0.211	0.000	0.000	0.000	0.000
36	B	273	TYR	0	0.000	-0.004	13.299	1.108	1.108	0.000	0.000	0.000	0.000
37	B	274	GLU	-1	-0.894	-0.940	7.052	-39.490	-39.490	0.000	0.000	0.000	0.000
38	B	275	TYR	0	-0.034	-0.035	10.104	2.430	2.430	0.000	0.000	0.000	0.000
39	B	276	LYS	1	0.898	0.950	9.256	23.695	23.695	0.000	0.000	0.000	0.000
40	B	277	LEU	0	0.010	0.019	11.228	2.343	2.343	0.000	0.000	0.000	0.000
41	B	278	GLN	0	-0.006	-0.018	12.994	-2.167	-2.167	0.000	0.000	0.000	0.000
42	B	279	HIS	0	0.080	0.035	11.540	1.699	1.699	0.000	0.000	0.000	0.000
43	B	280	ARG	1	0.927	0.958	16.174	16.429	16.429	0.000	0.000	0.000	0.000
44	B	281	GLN	0	0.007	0.006	17.051	-0.262	-0.262	0.000	0.000	0.000	0.000
45	B	282	ILE	0	0.023	0.020	14.649	0.448	0.448	0.000	0.000	0.000	0.000
46	B	283	GLN	0	-0.026	-0.010	19.290	0.444	0.444	0.000	0.000	0.000	0.000
47	B	284	ARG	1	0.915	0.949	22.226	12.351	12.351	0.000	0.000	0.000	0.000
48	B	285	ILE	0	0.024	0.026	18.135	-0.538	-0.538	0.000	0.000	0.000	0.000
49	B	286	VAL	0	-0.010	0.009	21.682	0.622	0.622	0.000	0.000	0.000	0.000
50	B	287	SER	0	0.016	0.003	21.916	-0.606	-0.606	0.000	0.000	0.000	0.000
51	B	288	LEU	0	-0.010	-0.001	23.569	0.481	0.481	0.000	0.000	0.000	0.000
52	B	289	PRO	0	0.048	0.046	25.691	-0.375	-0.375	0.000	0.000	0.000	0.000
53	B	290	LYS	1	0.846	0.912	25.717	11.785	11.785	0.000	0.000	0.000	0.000
54	B	291	ALA	0	0.067	0.035	28.236	0.165	0.165	0.000	0.000	0.000	0.000
55	B	292	ASP	-1	-0.818	-0.917	28.069	-10.979	-10.979	0.000	0.000	0.000	0.000
56	B	293	ASP	-1	-0.854	-0.912	29.760	-9.805	-9.805	0.000	0.000	0.000	0.000
57	B	294	ILE	0	-0.029	0.009	25.661	-0.019	-0.019	0.000	0.000	0.000	0.000
58	B	295	HIS	0	-0.087	-0.068	22.486	-0.776	-0.776	0.000	0.000	0.000	0.000
59	B	296	HIS	0	0.014	0.002	22.281	0.739	0.739	0.000	0.000	0.000	0.000
60	B	297	MET	0	-0.033	-0.009	21.687	-0.734	-0.734	0.000	0.000	0.000	0.000
61	B	298	MET	0	-0.014	-0.002	17.367	-0.018	-0.018	0.000	0.000	0.000	0.000
62	B	299	VAL	0	-0.012	-0.005	20.427	-0.114	-0.114	0.000	0.000	0.000	0.000
63	B	300	MET	0	-0.002	0.008	14.181	-0.120	-0.120	0.000	0.000	0.000	0.000
64	B	301	ALA	0	-0.013	-0.003	19.860	0.184	0.184	0.000	0.000	0.000	0.000
65	B	302	ILE	0	-0.057	-0.033	17.293	-0.427	-0.427	0.000	0.000	0.000	0.000
66	B	303	GLU	-1	-0.943	-0.973	20.899	-12.023	-12.023	0.000	0.000	0.000	0.000
67	B	304	PRO	0	0.042	0.014	21.055	-0.361	-0.361	0.000	0.000	0.000	0.000
68	B	305	PRO	0	-0.023	-0.012	20.634	-0.736	-0.736	0.000	0.000	0.000	0.000
69	B	306	LEU	0	0.010	0.017	14.969	-0.191	-0.191	0.000	0.000	0.000	0.000
70	B	307	ARG	1	0.970	0.974	18.457	14.463	14.463	0.000	0.000	0.000	0.000
71	B	308	GLN	0	0.068	0.059	17.744	-1.643	-1.643	0.000	0.000	0.000	0.000
72	B	309	GLY	0	0.008	-0.002	19.761	0.794	0.794	0.000	0.000	0.000	0.000
73	B	310	GLN	0	0.012	-0.007	21.780	-0.425	-0.425	0.000	0.000	0.000	0.000
74	B	311	THR	0	-0.029	-0.003	23.051	0.577	0.577	0.000	0.000	0.000	0.000
75	B	312	THR	0	-0.022	-0.017	22.448	-0.639	-0.639	0.000	0.000	0.000	0.000
76	B	313	TYR	0	0.023	0.010	20.266	0.385	0.385	0.000	0.000	0.000	0.000
77	B	314	PRO	0	0.008	0.008	21.352	-0.611	-0.611	0.000	0.000	0.000	0.000
78	B	315	PHE	0	0.001	-0.005	22.333	0.029	0.029	0.000	0.000	0.000	0.000
79	B	316	LEU	0	-0.013	0.003	15.705	-0.198	-0.198	0.000	0.000	0.000	0.000
80	B	317	VAL	0	0.022	0.020	19.576	0.100	0.100	0.000	0.000	0.000	0.000
81	B	318	LEU	0	-0.016	-0.003	14.983	-0.322	-0.322	0.000	0.000	0.000	0.000
82	B	319	GLN	0	0.017	0.009	18.309	1.195	1.195	0.000	0.000	0.000	0.000
83	B	320	PHE	0	0.052	0.030	14.226	-0.579	-0.579	0.000	0.000	0.000	0.000
84	B	321	GLN	0	0.037	0.021	19.337	0.462	0.462	0.000	0.000	0.000	0.000
85	B	322	LYS	1	0.791	0.883	21.477	10.091	10.091	0.000	0.000	0.000	0.000
86	B	323	ASP	-1	-0.863	-0.949	23.398	-11.143	-11.143	0.000	0.000	0.000	0.000
87	B	324	GLU	-1	-0.846	-0.897	16.045	-17.408	-17.408	0.000	0.000	0.000	0.000
88	B	325	GLU	-1	-0.948	-0.975	18.309	-13.222	-13.222	0.000	0.000	0.000	0.000
89	B	326	THR	0	-0.059	-0.040	12.367	-1.214	-1.214	0.000	0.000	0.000	0.000
90	B	327	GLU	-1	-0.872	-0.924	14.877	-16.091	-16.091	0.000	0.000	0.000	0.000
91	B	328	VAL	0	-0.064	-0.045	9.435	-1.651	-1.651	0.000	0.000	0.000	0.000
92	B	329	GLN	0	-0.026	-0.022	11.659	0.976	0.976	0.000	0.000	0.000	0.000
93	B	330	LEU	0	-0.055	-0.023	10.653	-2.286	-2.286	0.000	0.000	0.000	0.000
94	B	331	ASN	0	-0.067	-0.033	6.660	4.954	4.954	0.000	0.000	0.000	0.000
95	B	332	LEU	0	-0.048	-0.036	9.983	-1.309	-1.309	0.000	0.000	0.000	0.000
96	B	333	GLU	-1	-0.868	-0.924	12.896	-18.712	-18.712	0.000	0.000	0.000	0.000
97	B	334	ASP	-1	-0.867	-0.927	16.020	-16.045	-16.045	0.000	0.000	0.000	0.000
98	B	335	GLU	-1	-0.896	-0.962	19.074	-12.976	-12.976	0.000	0.000	0.000	0.000
99	B	336	ASP	-1	-0.874	-0.934	14.796	-20.362	-20.362	0.000	0.000	0.000	0.000
100	B	337	TYR	0	-0.080	-0.077	16.536	0.337	0.337	0.000	0.000	0.000	0.000
101	B	338	GLU	-1	-0.875	-0.932	17.919	-12.233	-12.233	0.000	0.000	0.000	0.000
102	B	339	GLU	-1	-0.902	-0.945	21.727	-12.098	-12.098	0.000	0.000	0.000	0.000
103	B	340	ASN	0	-0.121	-0.061	18.292	0.102	0.102	0.000	0.000	0.000	0.000
104	B	341	TYR	0	-0.036	-0.042	13.882	-1.051	-1.051	0.000	0.000	0.000	0.000
105	B	342	LYS	1	0.858	0.941	18.720	12.785	12.785	0.000	0.000	0.000	0.000
106	B	343	ASP	-1	-0.877	-0.944	21.295	-13.445	-13.445	0.000	0.000	0.000	0.000
107	B	344	LYS	1	0.737	0.890	18.674	14.199	14.199	0.000	0.000	0.000	0.000
108	B	345	LEU	0	-0.043	-0.022	14.099	-0.254	-0.254	0.000	0.000	0.000	0.000
109	B	346	LYS	1	0.920	0.981	17.592	14.790	14.790	0.000	0.000	0.000	0.000
110	B	347	LYS	1	0.915	0.952	16.316	15.480	15.480	0.000	0.000	0.000	0.000
111	B	348	GLN	0	0.021	0.009	15.376	-1.461	-1.461	0.000	0.000	0.000	0.000
112	B	349	TYR	0	-0.093	-0.073	14.684	1.035	1.035	0.000	0.000	0.000	0.000
113	B	350	ASP	-1	-0.846	-0.921	16.351	-15.307	-15.307	0.000	0.000	0.000	0.000
114	B	351	ALA	0	-0.017	-0.004	18.128	0.870	0.870	0.000	0.000	0.000	0.000
115	B	352	LYS	1	0.920	0.950	18.164	11.291	11.291	0.000	0.000	0.000	0.000
116	B	353	THR	0	-0.001	-0.010	13.865	-0.235	-0.235	0.000	0.000	0.000	0.000
117	B	354	HIS	0	0.016	0.010	16.010	-1.258	-1.258	0.000	0.000	0.000	0.000
118	B	355	ILE	0	-0.019	0.002	18.245	0.053	0.053	0.000	0.000	0.000	0.000
119	B	356	VAL	0	0.010	0.015	13.968	-0.088	-0.088	0.000	0.000	0.000	0.000
120	B	357	LEU	0	0.012	0.004	12.127	-0.539	-0.539	0.000	0.000	0.000	0.000
121	B	358	SER	0	-0.027	-0.044	14.991	0.085	0.085	0.000	0.000	0.000	0.000
122	B	359	HIS	0	-0.070	-0.009	17.782	-0.170	-0.170	0.000	0.000	0.000	0.000
123	B	360	VAL	0	0.087	0.038	11.351	0.123	0.123	0.000	0.000	0.000	0.000
124	B	361	LEU	0	0.008	-0.002	12.913	-0.192	-0.192	0.000	0.000	0.000	0.000
125	B	362	LYS	1	0.883	0.963	15.665	14.234	14.234	0.000	0.000	0.000	0.000
126	B	363	GLY	0	0.031	0.017	17.777	0.385	0.385	0.000	0.000	0.000	0.000
127	B	364	LEU	0	0.013	0.008	11.834	-0.237	-0.237	0.000	0.000	0.000	0.000
128	B	365	THR	0	-0.078	-0.069	15.911	0.432	0.432	0.000	0.000	0.000	0.000
129	B	366	ASP	-1	-0.809	-0.886	18.064	-13.555	-13.555	0.000	0.000	0.000	0.000
130	B	367	ARG	1	0.822	0.932	20.517	15.324	15.324	0.000	0.000	0.000	0.000
131	B	368	ARG	1	0.953	0.964	22.158	10.752	10.752	0.000	0.000	0.000	0.000
132	B	369	VAL	0	-0.013	-0.003	20.807	-0.063	-0.063	0.000	0.000	0.000	0.000
133	B	370	ILE	0	-0.025	-0.015	23.632	0.451	0.451	0.000	0.000	0.000	0.000
134	B	371	VAL	0	0.016	0.004	25.931	-0.422	-0.422	0.000	0.000	0.000	0.000
135	B	372	PRO	0	-0.012	-0.027	28.247	0.215	0.215	0.000	0.000	0.000	0.000
136	B	373	GLY	0	0.011	0.018	31.595	-0.040	-0.040	0.000	0.000	0.000	0.000
137	B	374	GLU	-1	-0.874	-0.943	34.470	-7.885	-7.885	0.000	0.000	0.000	0.000
138	B	375	TYR	0	-0.051	-0.017	37.111	0.179	0.179	0.000	0.000	0.000	0.000
139	B	376	LYS	1	0.841	0.913	37.087	8.140	8.140	0.000	0.000	0.000	0.000
140	B	377	SER	0	-0.027	-0.019	39.644	0.151	0.151	0.000	0.000	0.000	0.000
141	B	378	LYS	1	0.833	0.882	41.579	6.536	6.536	0.000	0.000	0.000	0.000
142	B	379	TYR	0	-0.075	-0.041	41.683	0.157	0.157	0.000	0.000	0.000	0.000
143	B	380	ASP	-1	-0.839	-0.906	39.722	-8.061	-8.061	0.000	0.000	0.000	0.000
144	B	381	GLN	0	-0.040	-0.005	36.050	-0.483	-0.483	0.000	0.000	0.000	0.000
145	B	382	CYS	0	-0.033	-0.017	31.949	0.067	0.067	0.000	0.000	0.000	0.000
146	B	383	ALA	0	-0.009	-0.026	33.718	-0.168	-0.168	0.000	0.000	0.000	0.000
147	B	384	VAL	0	0.005	0.010	35.851	0.206	0.206	0.000	0.000	0.000	0.000
148	B	385	SER	0	0.015	0.005	37.049	-0.269	-0.269	0.000	0.000	0.000	0.000
149	B	386	CYS	-1	-0.880	-0.930	37.259	-8.411	-8.411	0.000	0.000	0.000	0.000
150	B	387	SER	0	0.045	-0.001	37.606	-0.140	-0.140	0.000	0.000	0.000	0.000
151	B	388	PHE	0	-0.009	0.005	34.959	0.104	0.104	0.000	0.000	0.000	0.000
152	B	389	LYS	1	0.908	0.926	37.022	7.763	7.763	0.000	0.000	0.000	0.000
153	B	390	ALA	0	0.008	0.013	38.136	0.142	0.142	0.000	0.000	0.000	0.000
154	B	391	ASN	0	-0.066	-0.033	33.854	-0.203	-0.203	0.000	0.000	0.000	0.000
155	B	392	GLU	-1	-0.755	-0.863	35.749	-8.070	-8.070	0.000	0.000	0.000	0.000
156	B	393	GLY	0	-0.098	-0.060	33.175	-0.430	-0.430	0.000	0.000	0.000	0.000
157	B	394	TYR	0	0.051	0.036	32.325	0.229	0.229	0.000	0.000	0.000	0.000
158	B	395	LEU	0	0.023	0.017	32.912	-0.363	-0.363	0.000	0.000	0.000	0.000
159	B	396	TYR	0	-0.005	-0.026	29.916	0.123	0.123	0.000	0.000	0.000	0.000
160	B	397	PRO	0	-0.037	-0.012	33.894	-0.134	-0.134	0.000	0.000	0.000	0.000
161	B	398	LEU	0	-0.011	-0.007	29.921	-0.109	-0.109	0.000	0.000	0.000	0.000
162	B	399	ASP	-1	-0.827	-0.925	34.126	-8.599	-8.599	0.000	0.000	0.000	0.000
163	B	400	ASN	0	-0.028	-0.029	31.264	0.109	0.109	0.000	0.000	0.000	0.000
164	B	401	ALA	0	-0.020	-0.002	32.277	-0.051	-0.051	0.000	0.000	0.000	0.000
165	B	402	PHE	0	0.054	0.034	34.370	0.079	0.079	0.000	0.000	0.000	0.000
166	B	403	PHE	0	-0.011	-0.018	26.030	-0.329	-0.329	0.000	0.000	0.000	0.000
167	B	404	PHE	0	0.005	0.011	31.023	0.139	0.139	0.000	0.000	0.000	0.000
168	B	405	LEU	0	0.018	0.015	25.880	-0.469	-0.469	0.000	0.000	0.000	0.000
169	B	406	THR	0	0.018	-0.031	25.977	0.229	0.229	0.000	0.000	0.000	0.000
170	B	407	LYS	1	0.834	0.929	27.433	9.690	9.690	0.000	0.000	0.000	0.000
171	B	408	PRO	0	0.009	0.032	28.766	-0.224	-0.224	0.000	0.000	0.000	0.000
172	B	409	THR	0	0.002	-0.011	25.522	0.214	0.214	0.000	0.000	0.000	0.000
173	B	410	LEU	0	-0.024	-0.004	28.331	-0.070	-0.070	0.000	0.000	0.000	0.000
174	B	411	TYR	0	0.006	0.000	28.407	-0.060	-0.060	0.000	0.000	0.000	0.000
175	B	412	ILE	0	0.005	0.005	30.464	-0.036	-0.036	0.000	0.000	0.000	0.000
176	B	413	PRO	0	0.010	0.014	31.973	0.096	0.096	0.000	0.000	0.000	0.000
177	B	414	PHE	0	0.053	0.013	34.397	0.213	0.213	0.000	0.000	0.000	0.000
178	B	415	SER	0	-0.027	-0.013	35.969	0.156	0.156	0.000	0.000	0.000	0.000
179	B	416	ASP	-1	-0.884	-0.938	35.028	-8.894	-8.894	0.000	0.000	0.000	0.000
180	B	417	VAL	0	-0.014	0.000	38.420	0.112	0.112	0.000	0.000	0.000	0.000
181	B	418	SER	0	-0.088	-0.039	41.182	0.136	0.136	0.000	0.000	0.000	0.000
182	B	419	MET	0	-0.079	-0.048	44.831	0.222	0.222	0.000	0.000	0.000	0.000
183	B	420	VAL	0	0.017	0.011	42.946	-0.158	-0.158	0.000	0.000	0.000	0.000
184	B	421	ASN	0	-0.002	-0.010	45.685	0.230	0.230	0.000	0.000	0.000	0.000
185	B	422	ILE	0	-0.035	0.000	46.831	-0.146	-0.146	0.000	0.000	0.000	0.000
186	B	423	SER	0	0.022	-0.009	47.624	0.188	0.188	0.000	0.000	0.000	0.000
187	B	424	ARG	1	0.786	0.846	50.093	6.082	6.082	0.000	0.000	0.000	0.000
188	B	425	ALA	0	0.010	0.028	49.305	0.119	0.119	0.000	0.000	0.000	0.000
189	B	426	GLY	0	0.035	0.027	50.675	0.090	0.090	0.000	0.000	0.000	0.000
190	B	427	GLN	0	-0.116	-0.084	46.152	0.001	0.001	0.000	0.000	0.000	0.000
191	B	428	THR	0	0.018	-0.006	42.713	0.125	0.125	0.000	0.000	0.000	0.000
192	B	429	SER	-1	-0.714	-0.840	43.093	-7.149	-7.149	0.000	0.000	0.000	0.000
193	B	430	THR	-1	-0.814	-0.906	45.016	-6.409	-6.409	0.000	0.000	0.000	0.000
194	B	431	SER	0	-0.075	-0.026	47.648	0.149	0.149	0.000	0.000	0.000	0.000
195	B	432	SER	0	-0.068	-0.027	48.842	0.145	0.145	0.000	0.000	0.000	0.000
196	B	433	ARG	1	0.731	0.845	50.367	6.286	6.286	0.000	0.000	0.000	0.000
197	B	434	THR	0	-0.017	0.012	45.636	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	435	PHE	0	-0.045	-0.029	44.225	0.137	0.137	0.000	0.000	0.000	0.000
199	B	436	ASP	-1	-0.776	-0.879	44.785	-7.075	-7.075	0.000	0.000	0.000	0.000
200	B	437	LEU	0	0.006	0.010	40.448	0.172	0.172	0.000	0.000	0.000	0.000
201	B	438	GLU	-1	-0.822	-0.872	42.458	-7.109	-7.109	0.000	0.000	0.000	0.000
202	B	439	VAL	0	0.006	-0.003	39.020	0.109	0.109	0.000	0.000	0.000	0.000
203	B	440	VAL	0	0.025	0.009	41.682	-0.112	-0.112	0.000	0.000	0.000	0.000
204	B	441	LEU	0	-0.001	0.004	38.107	-0.067	-0.067	0.000	0.000	0.000	0.000
205	B	442	ARG	1	0.890	0.934	40.526	7.931	7.931	0.000	0.000	0.000	0.000
206	B	443	SER	0	-0.040	-0.040	40.880	-0.066	-0.066	0.000	0.000	0.000	0.000
207	B	444	ASN	0	-0.001	-0.005	42.320	-0.067	-0.067	0.000	0.000	0.000	0.000
208	B	445	ARG	1	0.943	0.976	36.393	8.548	8.548	0.000	0.000	0.000	0.000
209	B	446	GLY	0	0.027	0.037	40.561	-0.117	-0.117	0.000	0.000	0.000	0.000
210	B	447	SER	0	-0.040	-0.049	42.032	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	448	THR	0	-0.043	-0.018	36.623	-0.205	-0.205	0.000	0.000	0.000	0.000
212	B	449	THR	0	0.016	0.003	39.958	0.011	0.011	0.000	0.000	0.000	0.000
213	B	450	PHE	0	-0.037	-0.008	35.151	-0.183	-0.183	0.000	0.000	0.000	0.000
214	B	451	ALA	0	0.016	0.000	40.225	0.204	0.204	0.000	0.000	0.000	0.000
215	B	452	ASN	0	-0.021	-0.031	41.519	-0.157	-0.157	0.000	0.000	0.000	0.000
216	B	453	ILE	0	0.054	0.043	40.928	-0.105	-0.105	0.000	0.000	0.000	0.000
217	B	454	SER	0	0.120	0.059	43.300	0.240	0.240	0.000	0.000	0.000	0.000
218	B	455	LYS	1	0.904	0.955	45.512	6.165	6.165	0.000	0.000	0.000	0.000
219	B	456	GLU	-1	-0.891	-0.935	46.975	-6.554	-6.554	0.000	0.000	0.000	0.000
220	B	457	GLU	-1	-0.748	-0.864	42.784	-7.440	-7.440	0.000	0.000	0.000	0.000
221	B	458	GLN	0	-0.051	-0.015	45.486	-0.011	-0.011	0.000	0.000	0.000	0.000
222	B	459	GLN	0	0.002	-0.005	47.260	-0.067	-0.067	0.000	0.000	0.000	0.000
223	B	460	LEU	0	0.045	0.027	44.553	0.035	0.035	0.000	0.000	0.000	0.000
224	B	461	LEU	0	0.010	0.016	40.630	-0.112	-0.112	0.000	0.000	0.000	0.000
225	B	462	GLU	-1	-0.810	-0.899	43.793	-6.384	-6.384	0.000	0.000	0.000	0.000
226	B	463	GLN	0	-0.024	-0.023	46.718	-0.018	-0.018	0.000	0.000	0.000	0.000
227	B	464	PHE	0	0.036	0.032	37.747	-0.019	-0.019	0.000	0.000	0.000	0.000
228	B	465	LEU	0	0.007	0.007	40.268	-0.066	-0.066	0.000	0.000	0.000	0.000
229	B	466	LYS	1	0.874	0.937	43.477	6.320	6.320	0.000	0.000	0.000	0.000
230	B	467	SER	0	-0.055	-0.034	43.690	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	468	LYS	1	0.817	0.914	38.521	7.988	7.988	0.000	0.000	0.000	0.000
232	B	469	ASN	0	-0.044	-0.020	42.435	-0.007	-0.007	0.000	0.000	0.000	0.000
233	B	470	LEU	0	-0.001	0.012	40.401	0.039	0.039	0.000	0.000	0.000	0.000
234	B	471	ARG	1	0.908	0.947	44.728	6.625	6.625	0.000	0.000	0.000	0.000
235	B	472	VAL	0	0.009	0.000	46.522	-0.087	-0.087	0.000	0.000	0.000	0.000
236	B	473	LYS	1	0.792	0.898	48.410	6.236	6.236	0.000	0.000	0.000	0.000
237	B	474	ASN	0	-0.079	-0.060	50.455	-0.077	-0.077	0.000	0.000	0.000	0.000
238	B	475	GLU	-2	-1.633	-1.771	51.708	-11.882	-11.882	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:238:ALA)