FMO DATABASE

FMODB ID: 5YQ4Z

Calculation Name: 4WP3-B-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4WP3

Chain ID: B

ChEMBL ID:

UniProt ID: Q5UFR5

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2083661.362686
FMO2-HF: Nuclear repulsion	2009969.811628
FMO2-HF: Total energy	-73691.551058
FMO2-MP2: Total energy	-73908.655223

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:29:ARG)

Summations of interaction energy for fragment #1(A:29:ARG)

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.
-318.993	-311.404	29.168	-18.008	-18.747	-0.197

Interaction energy analysis for fragmet #1(A:29:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.629 / q_NPA : 1.796

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	31	SER	0	0.066	0.000	2.880	-13.886	-11.294	0.232	-1.306	-1.518	-0.010
5	A	33	GLU	-1	-0.831	-0.894	2.607	-116.048	-112.096	1.815	-2.056	-3.710	-0.016
6	A	34	GLU	-1	-0.927	-0.957	2.347	-125.877	-121.107	2.891	-2.828	-4.834	-0.026
7	A	35	LEU	0	-0.031	-0.010	3.278	9.197	9.250	0.017	0.171	-0.241	0.000
9	A	37	ASP	-1	-0.793	-0.878	1.728	-157.856	-161.855	24.215	-11.915	-8.301	-0.145
10	A	38	TRP	0	-0.031	-0.014	4.358	9.274	9.372	-0.001	-0.027	-0.069	0.000
38	A	66	THR	0	-0.028	-0.010	4.144	-5.481	-5.358	-0.001	-0.047	-0.074	0.000
4	A	32	ILE	0	-0.019	-0.001	5.421	3.171	3.171	0.000	0.000	0.000	0.000
8	A	36	ALA	0	-0.013	-0.004	4.939	7.038	7.038	0.000	0.000	0.000	0.000
11	A	39	ALA	0	0.003	-0.007	7.163	5.799	5.799	0.000	0.000	0.000	0.000
12	A	40	GLU	-1	-0.917	-0.948	7.561	-38.582	-38.582	0.000	0.000	0.000	0.000
13	A	41	VAL	0	-0.021	-0.016	7.861	3.744	3.744	0.000	0.000	0.000	0.000
14	A	42	GLU	-1	-0.935	-0.961	10.196	-33.868	-33.868	0.000	0.000	0.000	0.000
15	A	43	ARG	1	0.739	0.854	12.064	40.941	40.941	0.000	0.000	0.000	0.000
16	A	44	PRO	0	0.031	0.019	12.855	2.359	2.359	0.000	0.000	0.000	0.000
17	A	45	ASP	-1	-0.758	-0.872	15.838	-27.460	-27.460	0.000	0.000	0.000	0.000
18	A	46	LEU	0	-0.030	-0.006	18.791	0.946	0.946	0.000	0.000	0.000	0.000
19	A	47	ALA	0	-0.020	-0.020	15.726	0.038	0.038	0.000	0.000	0.000	0.000
20	A	48	ARG	1	0.760	0.864	17.123	29.524	29.524	0.000	0.000	0.000	0.000
21	A	49	VAL	0	0.004	0.017	20.300	1.231	1.231	0.000	0.000	0.000	0.000
22	A	50	THR	0	-0.041	-0.037	22.481	-1.021	-1.021	0.000	0.000	0.000	0.000
23	A	51	PRO	0	-0.020	0.023	24.815	0.710	0.710	0.000	0.000	0.000	0.000
24	A	52	ASP	-1	-0.850	-0.940	27.925	-20.267	-20.267	0.000	0.000	0.000	0.000
25	A	53	GLY	0	0.032	0.017	26.846	-0.712	-0.712	0.000	0.000	0.000	0.000
26	A	54	ARG	1	0.795	0.889	23.954	21.829	21.829	0.000	0.000	0.000	0.000
27	A	55	VAL	0	0.023	0.009	19.912	-0.132	-0.132	0.000	0.000	0.000	0.000
28	A	56	VAL	0	-0.024	-0.005	20.735	-0.858	-0.858	0.000	0.000	0.000	0.000
29	A	57	ILE	0	-0.022	-0.016	14.251	-0.444	-0.444	0.000	0.000	0.000	0.000
30	A	58	LEU	0	-0.010	-0.003	15.860	0.268	0.268	0.000	0.000	0.000	0.000
31	A	59	PHE	0	0.021	-0.002	8.941	-0.893	-0.893	0.000	0.000	0.000	0.000
32	A	60	THR	0	-0.018	-0.032	12.307	2.500	2.500	0.000	0.000	0.000	0.000
33	A	61	ASP	-1	-0.760	-0.852	7.624	-67.824	-67.824	0.000	0.000	0.000	0.000
34	A	62	ILE	0	-0.028	-0.017	10.784	3.922	3.922	0.000	0.000	0.000	0.000
35	A	63	GLU	-1	-0.811	-0.903	10.063	-41.345	-41.345	0.000	0.000	0.000	0.000
36	A	64	GLU	-1	-0.913	-0.965	8.869	-51.647	-51.647	0.000	0.000	0.000	0.000
37	A	65	SER	0	-0.036	-0.014	7.321	-1.142	-1.142	0.000	0.000	0.000	0.000
39	A	67	ALA	0	0.105	0.056	6.464	4.049	4.049	0.000	0.000	0.000	0.000
40	A	68	LEU	0	-0.073	-0.028	9.528	4.559	4.559	0.000	0.000	0.000	0.000
41	A	69	ASN	0	-0.018	-0.023	8.991	7.070	7.070	0.000	0.000	0.000	0.000
42	A	70	GLU	-1	-0.909	-0.965	8.238	-51.424	-51.424	0.000	0.000	0.000	0.000
43	A	71	ARG	1	0.803	0.888	11.375	35.807	35.807	0.000	0.000	0.000	0.000
44	A	72	ILE	0	-0.090	-0.042	14.244	2.643	2.643	0.000	0.000	0.000	0.000
45	A	73	GLY	0	0.039	0.028	14.418	2.048	2.048	0.000	0.000	0.000	0.000
46	A	74	ASP	-1	-0.808	-0.920	12.175	-41.723	-41.723	0.000	0.000	0.000	0.000
47	A	75	ARG	1	0.910	0.941	14.762	27.868	27.868	0.000	0.000	0.000	0.000
48	A	76	ALA	0	-0.033	-0.013	17.537	1.381	1.381	0.000	0.000	0.000	0.000
49	A	77	TRP	0	0.076	0.048	9.553	2.356	2.356	0.000	0.000	0.000	0.000
50	A	78	VAL	0	0.033	0.006	14.952	0.119	0.119	0.000	0.000	0.000	0.000
51	A	79	LYS	1	0.899	0.954	16.604	26.490	26.490	0.000	0.000	0.000	0.000
52	A	80	LEU	0	-0.009	0.010	14.594	1.108	1.108	0.000	0.000	0.000	0.000
53	A	81	ILE	0	0.046	0.022	12.203	0.939	0.939	0.000	0.000	0.000	0.000
54	A	82	SER	0	-0.034	-0.006	16.144	0.811	0.811	0.000	0.000	0.000	0.000
55	A	83	SER	0	-0.017	-0.020	19.452	1.428	1.428	0.000	0.000	0.000	0.000
56	A	84	HIS	0	0.009	0.016	14.888	2.749	2.749	0.000	0.000	0.000	0.000
57	A	85	ASP	-1	-0.809	-0.907	17.204	-31.141	-31.141	0.000	0.000	0.000	0.000
58	A	86	LYS	1	0.799	0.895	18.496	29.493	29.493	0.000	0.000	0.000	0.000
59	A	87	LEU	0	-0.016	0.007	21.150	1.256	1.256	0.000	0.000	0.000	0.000
60	A	88	VAL	0	0.011	0.002	16.757	1.098	1.098	0.000	0.000	0.000	0.000
61	A	89	SER	0	0.020	-0.006	20.040	0.696	0.696	0.000	0.000	0.000	0.000
62	A	90	ASP	-1	-0.866	-0.906	21.784	-21.146	-21.146	0.000	0.000	0.000	0.000
63	A	91	LEU	0	-0.031	-0.010	22.674	0.972	0.972	0.000	0.000	0.000	0.000
64	A	92	VAL	0	0.027	0.006	19.788	0.625	0.625	0.000	0.000	0.000	0.000
65	A	93	ARG	1	0.884	0.939	23.221	23.778	23.778	0.000	0.000	0.000	0.000
66	A	94	ARG	1	0.851	0.917	26.273	22.339	22.339	0.000	0.000	0.000	0.000
67	A	95	GLN	0	-0.034	-0.017	25.552	0.935	0.935	0.000	0.000	0.000	0.000
68	A	96	SER	0	-0.050	-0.023	27.599	0.365	0.365	0.000	0.000	0.000	0.000
69	A	97	GLY	0	0.007	0.008	23.310	0.087	0.087	0.000	0.000	0.000	0.000
70	A	98	HIS	0	-0.011	-0.015	19.560	1.391	1.391	0.000	0.000	0.000	0.000
71	A	99	VAL	0	0.011	-0.003	16.578	-1.129	-1.129	0.000	0.000	0.000	0.000
72	A	100	VAL	0	-0.026	-0.010	14.459	0.631	0.631	0.000	0.000	0.000	0.000
73	A	101	LYS	1	0.916	0.964	11.231	40.535	40.535	0.000	0.000	0.000	0.000
74	A	102	SER	0	0.004	0.010	12.691	-0.420	-0.420	0.000	0.000	0.000	0.000
75	A	103	GLN	0	-0.001	-0.012	6.696	7.045	7.045	0.000	0.000	0.000	0.000
76	A	104	GLY	0	0.009	0.009	9.328	-3.777	-3.777	0.000	0.000	0.000	0.000
77	A	105	ASP	-1	-0.753	-0.880	8.985	-58.438	-58.438	0.000	0.000	0.000	0.000
78	A	106	GLY	0	-0.006	-0.005	8.980	1.788	1.788	0.000	0.000	0.000	0.000
79	A	107	PHE	0	-0.029	-0.030	9.981	2.524	2.524	0.000	0.000	0.000	0.000
80	A	108	MET	0	-0.007	0.018	11.385	-1.829	-1.829	0.000	0.000	0.000	0.000
81	A	109	VAL	0	-0.027	-0.027	13.276	1.894	1.894	0.000	0.000	0.000	0.000
82	A	110	ALA	0	0.018	0.017	17.074	-0.611	-0.611	0.000	0.000	0.000	0.000
83	A	111	PHE	0	0.007	-0.012	19.352	0.820	0.820	0.000	0.000	0.000	0.000
84	A	112	ALA	0	0.003	0.006	22.951	-0.318	-0.318	0.000	0.000	0.000	0.000
85	A	113	ARG	1	0.937	0.944	25.926	19.505	19.505	0.000	0.000	0.000	0.000
86	A	114	PRO	0	0.028	-0.004	24.560	-0.457	-0.457	0.000	0.000	0.000	0.000
87	A	115	GLU	-1	-0.788	-0.854	25.423	-20.058	-20.058	0.000	0.000	0.000	0.000
88	A	116	GLN	0	0.031	0.025	25.901	-0.493	-0.493	0.000	0.000	0.000	0.000
89	A	117	ALA	0	0.026	0.026	21.344	-0.400	-0.400	0.000	0.000	0.000	0.000
90	A	118	VAL	0	0.056	0.022	22.430	-0.801	-0.801	0.000	0.000	0.000	0.000
91	A	119	ARG	1	0.825	0.905	24.286	21.297	21.297	0.000	0.000	0.000	0.000
92	A	120	CYS	0	0.002	0.002	21.725	0.222	0.222	0.000	0.000	0.000	0.000
93	A	121	GLY	0	0.034	0.015	20.830	-0.425	-0.425	0.000	0.000	0.000	0.000
94	A	122	ILE	0	0.031	0.007	21.676	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	123	GLU	-1	-0.813	-0.884	24.869	-21.056	-21.056	0.000	0.000	0.000	0.000
96	A	124	LEU	0	0.015	0.010	17.591	0.329	0.329	0.000	0.000	0.000	0.000
97	A	125	GLN	0	0.046	0.012	17.738	0.289	0.289	0.000	0.000	0.000	0.000
98	A	126	ARG	1	0.837	0.929	22.228	21.763	21.763	0.000	0.000	0.000	0.000
99	A	127	ALA	0	-0.017	-0.015	24.115	0.559	0.559	0.000	0.000	0.000	0.000
100	A	128	LEU	0	0.005	0.017	18.546	0.491	0.491	0.000	0.000	0.000	0.000
101	A	129	ARG	1	0.843	0.915	21.370	26.504	26.504	0.000	0.000	0.000	0.000
102	A	130	ARG	0	-0.022	-0.021	24.607	1.074	1.074	0.000	0.000	0.000	0.000
103	A	131	ASN	0	-0.052	-0.028	23.719	0.817	0.817	0.000	0.000	0.000	0.000
104	A	132	ALA	0	0.065	0.025	21.775	0.759	0.759	0.000	0.000	0.000	0.000
105	A	133	ASN	0	0.005	0.010	23.657	-0.450	-0.450	0.000	0.000	0.000	0.000
106	A	134	ARG	1	0.854	0.919	26.873	20.796	20.796	0.000	0.000	0.000	0.000
107	A	135	LYS	1	0.902	0.966	22.727	25.911	25.911	0.000	0.000	0.000	0.000
108	A	136	ARG	1	0.923	0.957	24.136	22.580	22.580	0.000	0.000	0.000	0.000
109	A	137	HIS	0	-0.017	-0.031	20.182	0.916	0.916	0.000	0.000	0.000	0.000
110	A	138	GLU	-1	-0.773	-0.842	17.118	-30.427	-30.427	0.000	0.000	0.000	0.000
111	A	139	GLU	-1	-0.771	-0.861	19.539	-27.728	-27.728	0.000	0.000	0.000	0.000
112	A	140	ILE	0	-0.031	-0.020	15.738	-0.660	-0.660	0.000	0.000	0.000	0.000
113	A	141	ARG	1	0.852	0.920	16.192	33.126	33.126	0.000	0.000	0.000	0.000
114	A	142	VAL	0	0.002	-0.006	14.249	-2.013	-2.013	0.000	0.000	0.000	0.000
115	A	143	ARG	1	0.881	0.957	6.917	63.923	63.923	0.000	0.000	0.000	0.000
116	A	144	ILE	0	-0.027	-0.013	14.027	-0.365	-0.365	0.000	0.000	0.000	0.000
117	A	145	GLY	0	0.022	0.020	15.154	0.933	0.933	0.000	0.000	0.000	0.000
118	A	146	ILE	0	-0.028	-0.013	16.075	-0.700	-0.700	0.000	0.000	0.000	0.000
119	A	147	HIS	0	0.023	0.022	16.685	0.597	0.597	0.000	0.000	0.000	0.000
120	A	148	MET	0	0.010	0.016	18.665	0.257	0.257	0.000	0.000	0.000	0.000
121	A	149	GLY	0	-0.002	0.015	20.715	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	150	ARG	1	0.997	0.990	21.578	22.781	22.781	0.000	0.000	0.000	0.000
123	A	151	SER	0	-0.027	-0.014	23.171	-0.592	-0.592	0.000	0.000	0.000	0.000
124	A	152	VAL	0	0.039	0.034	20.737	0.502	0.502	0.000	0.000	0.000	0.000
125	A	153	ARG	1	0.982	0.987	24.238	20.784	20.784	0.000	0.000	0.000	0.000
126	A	154	ARG	1	0.986	0.973	22.556	22.487	22.487	0.000	0.000	0.000	0.000
127	A	155	GLY	0	-0.019	-0.010	21.242	-0.666	-0.666	0.000	0.000	0.000	0.000
128	A	156	ASP	-1	-0.864	-0.922	20.064	-26.807	-26.807	0.000	0.000	0.000	0.000
129	A	157	ASP	-1	-0.755	-0.855	15.655	-32.139	-32.139	0.000	0.000	0.000	0.000
130	A	158	LEU	0	0.017	0.003	15.398	-2.147	-2.147	0.000	0.000	0.000	0.000
131	A	159	PHE	0	-0.030	-0.006	17.162	0.051	0.051	0.000	0.000	0.000	0.000
132	A	160	GLY	0	-0.013	0.000	16.917	-0.921	-0.921	0.000	0.000	0.000	0.000
133	A	161	ARG	1	0.848	0.909	10.473	38.966	38.966	0.000	0.000	0.000	0.000
134	A	162	ASN	0	0.046	0.013	13.428	-1.461	-1.461	0.000	0.000	0.000	0.000
135	A	163	VAL	0	0.050	0.030	10.514	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	164	ALA	0	0.064	0.030	9.022	-1.977	-1.977	0.000	0.000	0.000	0.000
137	A	165	MET	0	-0.005	0.015	10.146	-2.408	-2.408	0.000	0.000	0.000	0.000
138	A	166	ALA	0	0.001	-0.007	13.016	-0.522	-0.522	0.000	0.000	0.000	0.000
139	A	167	ALA	0	0.010	0.010	8.424	-0.267	-0.267	0.000	0.000	0.000	0.000
140	A	168	ARG	0	0.014	0.017	8.357	-4.048	-4.048	0.000	0.000	0.000	0.000
141	A	169	VAL	0	-0.035	-0.018	10.908	0.939	0.939	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.005	0.002	11.639	1.071	1.071	0.000	0.000	0.000	0.000
143	A	171	ALA	0	-0.049	-0.036	8.415	-0.547	-0.547	0.000	0.000	0.000	0.000
144	A	172	GLN	0	-0.026	-0.033	10.015	2.036	2.036	0.000	0.000	0.000	0.000
145	A	173	ALA	0	-0.034	0.008	13.147	2.546	2.546	0.000	0.000	0.000	0.000
146	A	174	ALA	0	0.042	0.014	13.288	-2.669	-2.669	0.000	0.000	0.000	0.000
147	A	175	GLY	0	-0.004	-0.019	14.906	-0.084	-0.084	0.000	0.000	0.000	0.000
148	A	176	GLY	0	-0.098	-0.053	15.658	1.828	1.828	0.000	0.000	0.000	0.000
149	A	177	GLU	-1	-0.801	-0.856	17.591	-30.175	-30.175	0.000	0.000	0.000	0.000
150	A	178	ILE	0	-0.019	-0.020	18.239	-1.385	-1.385	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.009	0.019	16.152	1.575	1.575	0.000	0.000	0.000	0.000
152	A	180	VAL	0	-0.018	-0.019	19.145	-0.717	-0.717	0.000	0.000	0.000	0.000
153	A	181	SER	0	0.044	-0.003	18.776	0.648	0.648	0.000	0.000	0.000	0.000
154	A	182	GLN	0	0.001	-0.020	20.740	0.463	0.463	0.000	0.000	0.000	0.000
155	A	183	PRO	0	-0.013	-0.010	22.123	0.912	0.912	0.000	0.000	0.000	0.000
156	A	184	VAL	0	-0.008	0.003	21.738	0.885	0.885	0.000	0.000	0.000	0.000
157	A	185	ARG	1	0.901	0.960	24.797	22.210	22.210	0.000	0.000	0.000	0.000
158	A	186	ASP	-1	-0.868	-0.915	26.802	-20.745	-20.745	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.051	-0.030	27.919	0.774	0.774	0.000	0.000	0.000	0.000
160	A	188	LEU	0	-0.023	-0.010	26.686	0.587	0.587	0.000	0.000	0.000	0.000
161	A	189	SER	0	0.004	-0.007	30.352	0.340	0.340	0.000	0.000	0.000	0.000
162	A	190	ARG	1	0.845	0.910	32.752	17.475	17.475	0.000	0.000	0.000	0.000
163	A	191	SER	0	-0.009	-0.007	32.305	0.379	0.379	0.000	0.000	0.000	0.000
164	A	192	ASP	-1	-0.803	-0.889	34.361	-16.753	-16.753	0.000	0.000	0.000	0.000
165	A	193	GLY	0	-0.062	-0.015	33.791	-0.380	-0.380	0.000	0.000	0.000	0.000
166	A	194	ILE	0	-0.027	-0.025	28.197	-0.383	-0.383	0.000	0.000	0.000	0.000
167	A	195	ARG	1	0.792	0.883	29.523	19.076	19.076	0.000	0.000	0.000	0.000
168	A	196	PHE	0	0.033	-0.008	25.307	-0.759	-0.759	0.000	0.000	0.000	0.000
169	A	197	ASP	-1	-0.762	-0.869	24.530	-24.360	-24.360	0.000	0.000	0.000	0.000
170	A	198	ASP	-1	-0.895	-0.949	27.905	-19.962	-19.962	0.000	0.000	0.000	0.000
171	A	199	GLY	0	-0.037	-0.021	24.472	0.059	0.059	0.000	0.000	0.000	0.000
172	A	200	ARG	1	0.797	0.870	17.870	31.305	31.305	0.000	0.000	0.000	0.000
173	A	201	GLU	-1	-0.854	-0.912	21.378	-24.548	-24.548	0.000	0.000	0.000	0.000
174	A	202	VAL	0	-0.022	-0.007	15.408	-0.188	-0.188	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.859	-0.917	15.474	-31.231	-31.231	0.000	0.000	0.000	0.000
176	A	204	LEU	0	-0.068	-0.036	11.912	-2.563	-2.563	0.000	0.000	0.000	0.000
177	A	205	LYS	1	0.927	0.936	4.848	81.123	81.123	0.000	0.000	0.000	0.000
178	A	206	GLY	0	0.021	0.018	9.069	-2.660	-2.660	0.000	0.000	0.000	0.000
179	A	207	PHE	0	-0.054	-0.029	10.385	1.385	1.385	0.000	0.000	0.000	0.000
180	A	208	SER	0	-0.013	-0.016	13.893	-0.187	-0.187	0.000	0.000	0.000	0.000
181	A	209	GLY	0	-0.014	0.002	17.238	0.889	0.889	0.000	0.000	0.000	0.000
182	A	210	THR	0	-0.041	-0.035	17.923	-1.574	-1.574	0.000	0.000	0.000	0.000
183	A	211	TYR	0	-0.004	-0.014	16.951	0.516	0.516	0.000	0.000	0.000	0.000
184	A	212	ARG	1	0.847	0.923	20.047	23.286	23.286	0.000	0.000	0.000	0.000
185	A	213	LEU	0	-0.038	-0.021	16.219	-0.610	-0.610	0.000	0.000	0.000	0.000
186	A	214	PHE	0	-0.031	-0.014	20.909	0.619	0.619	0.000	0.000	0.000	0.000
187	A	215	ALA	0	0.033	0.017	22.061	-1.143	-1.143	0.000	0.000	0.000	0.000
188	A	216	VAL	0	-0.085	-0.054	22.976	1.164	1.164	0.000	0.000	0.000	0.000
189	A	217	LEU	-1	-0.943	-0.958	24.831	-22.359	-22.359	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ARG)