FMO DATABASE

FMODB ID: 5Y8VZ

Calculation Name: 5E2H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5E2H

Chain ID: A

ChEMBL ID:

UniProt ID: A0QZC8

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	354
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5586075.503321
FMO2-HF: Nuclear repulsion	5453027.66538
FMO2-HF: Total energy	-133047.837941
FMO2-MP2: Total energy	-133438.64657

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-147.19	-143.227	1.503	-2.287	-3.18	-0.017

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.940

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	2	PRO	0	0.089	0.047	3.730	-4.521	-3.184	-0.006	-0.635	-0.696	0.000
29	A	28	VAL	0	0.002	-0.015	2.422	-3.179	-2.654	0.615	-0.449	-0.691	-0.003
353	A	352	LEU	0	-0.140	-0.060	2.357	-17.442	-16.159	0.893	-0.878	-1.298	-0.012
354	A	353	ASP	-2	-1.773	-1.859	3.661	-97.942	-97.124	0.001	-0.325	-0.495	-0.002
4	A	3	SER	0	-0.024	-0.022	5.530	8.142	8.142	0.000	0.000	0.000	0.000
5	A	4	ALA	0	-0.018	-0.017	7.943	3.525	3.525	0.000	0.000	0.000	0.000
6	A	5	ALA	0	-0.015	0.005	7.277	2.871	2.871	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.040	0.014	9.074	3.433	3.433	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.013	-0.010	11.316	2.331	2.331	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.895	0.944	9.802	27.889	27.889	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.018	0.009	12.761	1.378	1.378	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.036	-0.021	12.930	1.389	1.389	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.009	0.022	16.403	1.100	1.100	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.005	-0.005	17.699	0.940	0.940	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.032	-0.014	18.445	0.896	0.896	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.019	-0.002	21.229	0.530	0.530	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.861	-0.935	24.223	-11.691	-11.691	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.112	-0.045	24.262	0.353	0.353	0.000	0.000	0.000	0.000
18	A	17	TYR	0	-0.036	-0.040	23.284	0.537	0.537	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.820	-0.897	27.640	-9.716	-9.716	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.028	-0.014	24.223	0.293	0.293	0.000	0.000	0.000	0.000
21	A	20	PRO	0	-0.065	-0.028	26.330	-0.220	-0.220	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.069	0.041	24.764	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.043	-0.022	19.513	-0.184	-0.184	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.016	0.022	19.309	-0.341	-0.341	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.015	-0.019	13.335	0.119	0.119	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.018	-0.001	13.273	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.004	-0.014	7.577	0.388	0.388	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.064	-0.053	8.883	-1.546	-1.546	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.872	-0.941	5.883	-29.681	-29.681	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.010	0.024	7.796	1.623	1.623	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.867	0.933	5.305	38.842	38.842	0.000	0.000	0.000	0.000
33	A	32	GLN	0	-0.050	-0.044	7.865	-2.378	-2.378	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.056	-0.017	5.407	-2.442	-2.442	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.019	-0.018	10.672	0.818	0.818	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.005	-0.030	9.131	-1.182	-1.182	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.848	-0.919	15.401	-17.123	-17.123	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.002	-0.005	15.269	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.052	0.031	21.184	0.361	0.361	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.031	-0.022	24.997	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.036	0.013	27.174	0.039	0.039	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.030	-0.002	29.195	0.323	0.323	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.895	0.964	31.852	9.837	9.837	0.000	0.000	0.000	0.000
44	A	43	GLN	0	-0.041	-0.011	33.856	0.270	0.270	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.012	-0.008	33.425	0.118	0.118	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.036	-0.020	31.781	-0.240	-0.240	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.032	0.030	30.809	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.013	0.000	25.246	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.022	0.000	22.024	0.156	0.156	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.012	-0.003	22.006	-0.416	-0.416	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.955	0.982	16.284	17.993	17.993	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.947	-0.975	20.249	-13.947	-13.947	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.040	-0.018	23.630	0.678	0.678	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.024	0.000	24.515	-0.482	-0.482	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.005	-0.013	22.937	0.381	0.381	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.733	-0.824	26.778	-9.805	-9.805	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.013	-0.012	23.969	-0.299	-0.299	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.085	0.047	26.077	-0.193	-0.193	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.035	-0.020	28.692	0.105	0.105	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.020	0.024	22.279	0.013	0.013	0.000	0.000	0.000	0.000
61	A	60	SER	0	0.002	-0.001	25.519	-0.129	-0.129	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.836	0.905	28.230	10.206	10.206	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.019	-0.009	23.211	0.128	0.128	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.041	0.027	23.164	0.104	0.104	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.012	-0.031	27.701	0.181	0.181	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.016	0.003	28.100	0.294	0.294	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.007	-0.008	26.410	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.012	-0.009	28.716	0.184	0.184	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.026	0.015	32.279	0.260	0.260	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.039	0.021	30.656	0.225	0.225	0.000	0.000	0.000	0.000
71	A	70	TYR	0	-0.051	-0.040	31.419	0.127	0.127	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.008	-0.004	32.927	0.223	0.223	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.008	-0.003	34.260	0.213	0.213	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.056	-0.034	32.224	0.093	0.093	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.814	0.899	34.554	8.937	8.937	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.012	0.006	37.742	0.227	0.227	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.056	-0.016	39.258	0.207	0.207	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.015	-0.006	37.063	0.137	0.137	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.020	0.003	39.322	-0.280	-0.280	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.037	0.005	33.550	0.035	0.035	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.802	-0.884	38.164	-7.866	-7.866	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.848	-0.884	41.350	-7.058	-7.058	0.000	0.000	0.000	0.000
83	A	82	HIS	1	0.857	0.933	42.899	6.894	6.894	0.000	0.000	0.000	0.000
84	A	83	PRO	0	0.073	0.025	43.624	0.060	0.060	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.002	0.003	45.595	0.014	0.014	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.802	0.908	45.535	6.886	6.886	0.000	0.000	0.000	0.000
87	A	86	TYR	0	0.003	-0.028	43.444	0.053	0.053	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.021	-0.012	44.505	0.051	0.051	0.000	0.000	0.000	0.000
89	A	88	PRO	0	0.038	0.014	48.493	0.047	0.047	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.005	0.007	51.908	0.084	0.084	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.029	0.019	46.930	0.039	0.039	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.019	0.018	50.950	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	92	GLY	0	-0.052	-0.019	52.091	0.122	0.122	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.046	-0.025	50.453	0.026	0.026	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.029	-0.028	50.714	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.049	0.016	43.513	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.773	-0.868	46.044	-6.724	-6.724	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.896	0.950	47.474	6.285	6.285	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.049	-0.012	42.321	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.897	-0.955	40.478	-7.599	-7.599	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.001	-0.007	38.467	-0.161	-0.161	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.874	0.920	34.816	8.226	8.226	0.000	0.000	0.000	0.000
103	A	102	ASN	0	-0.013	0.003	35.622	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.010	0.006	37.057	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.039	0.018	33.846	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.041	-0.031	31.594	-0.255	-0.255	0.000	0.000	0.000	0.000
107	A	106	TYR	0	0.012	-0.002	29.104	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.009	0.017	35.251	0.250	0.250	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.027	-0.021	37.865	0.210	0.210	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.054	0.025	40.943	0.194	0.194	0.000	0.000	0.000	0.000
111	A	110	GLY	0	-0.011	-0.016	41.392	0.159	0.159	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.006	0.011	40.296	0.120	0.120	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.027	0.018	40.125	-0.192	-0.192	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.062	0.036	34.775	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.003	-0.009	37.585	-0.380	-0.380	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.053	0.022	40.191	0.117	0.117	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.024	-0.015	43.369	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.869	-0.939	44.507	-7.287	-7.287	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.083	-0.036	47.243	0.026	0.026	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.068	-0.026	46.068	0.112	0.112	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.046	-0.048	46.205	-0.139	-0.139	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.811	-0.900	47.288	-6.344	-6.344	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.848	-0.953	45.950	-7.018	-7.018	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.991	-0.986	48.428	-5.838	-5.838	0.000	0.000	0.000	0.000
125	A	124	GLN	0	0.031	0.024	50.066	-0.081	-0.081	0.000	0.000	0.000	0.000
126	A	125	MET	0	-0.019	0.022	44.780	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.004	-0.012	47.877	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.014	0.010	49.910	0.029	0.029	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.019	-0.015	44.703	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.021	-0.037	42.486	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	130	GLN	0	-0.060	-0.036	48.484	0.041	0.041	0.000	0.000	0.000	0.000
132	A	131	GLN	0	-0.019	-0.010	52.160	0.095	0.095	0.000	0.000	0.000	0.000
133	A	132	PHE	0	-0.011	0.011	45.083	0.026	0.026	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.042	-0.032	49.861	0.053	0.053	0.000	0.000	0.000	0.000
135	A	134	PRO	0	-0.038	-0.007	46.235	-0.070	-0.070	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.009	0.002	45.111	0.122	0.122	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.041	-0.024	42.807	0.008	0.008	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.010	0.005	45.603	0.014	0.014	0.000	0.000	0.000	0.000
139	A	138	PRO	0	0.048	0.017	42.258	-0.136	-0.136	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.005	-0.006	38.646	0.060	0.060	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.874	0.941	38.855	7.536	7.536	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.006	0.006	38.655	-0.074	-0.074	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.809	0.898	29.396	10.496	10.496	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.021	-0.021	36.108	0.110	0.110	0.000	0.000	0.000	0.000
145	A	144	TYR	0	-0.014	0.010	29.896	-0.115	-0.115	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.027	-0.026	34.508	0.203	0.203	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.018	0.003	34.169	-0.456	-0.456	0.000	0.000	0.000	0.000
148	A	147	PRO	0	0.002	0.007	36.267	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.044	-0.033	36.609	0.136	0.136	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.022	0.004	31.897	0.038	0.038	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.046	0.016	35.279	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.007	0.004	37.491	0.077	0.077	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.001	0.009	34.113	0.101	0.101	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.043	0.025	35.965	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	154	HIS	0	0.033	0.017	36.691	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.020	-0.013	40.391	0.152	0.152	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.005	-0.024	36.376	0.038	0.038	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.035	-0.009	38.400	0.013	0.013	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.909	0.962	39.718	6.954	6.954	0.000	0.000	0.000	0.000
160	A	159	ALA	0	-0.021	-0.011	40.591	0.155	0.155	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.054	-0.039	36.150	0.065	0.065	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.020	0.010	40.825	0.027	0.027	0.000	0.000	0.000	0.000
163	A	162	GLY	0	-0.024	-0.017	42.160	0.129	0.129	0.000	0.000	0.000	0.000
164	A	163	GLN	0	0.030	0.015	41.365	0.036	0.036	0.000	0.000	0.000	0.000
165	A	164	PHE	0	0.048	0.014	33.066	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	165	THR	0	0.012	0.010	36.315	-0.275	-0.275	0.000	0.000	0.000	0.000
167	A	166	ASP	-1	-0.861	-0.929	35.978	-8.043	-8.043	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.041	0.012	36.455	-0.218	-0.218	0.000	0.000	0.000	0.000
169	A	168	MET	0	0.003	0.016	30.659	-0.412	-0.412	0.000	0.000	0.000	0.000
170	A	169	GLN	0	0.028	-0.006	30.941	-0.294	-0.294	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.041	-0.029	32.144	-0.237	-0.237	0.000	0.000	0.000	0.000
172	A	171	GLN	0	0.000	0.000	32.528	-0.211	-0.211	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.006	0.002	27.646	-0.284	-0.284	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.016	-0.005	26.863	-0.459	-0.459	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.037	-0.036	27.280	-0.364	-0.364	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.016	0.008	28.473	-0.177	-0.177	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.012	-0.001	23.667	-0.274	-0.274	0.000	0.000	0.000	0.000
178	A	177	GLY	0	-0.036	-0.023	23.540	-0.668	-0.668	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.094	-0.030	21.743	-0.328	-0.328	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.950	0.962	24.751	12.095	12.095	0.000	0.000	0.000	0.000
181	A	180	ARG	1	0.784	0.868	25.231	11.126	11.126	0.000	0.000	0.000	0.000
182	A	181	SER	0	0.009	-0.005	25.081	-0.185	-0.185	0.000	0.000	0.000	0.000
183	A	182	PHE	0	0.013	0.006	27.509	0.270	0.270	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.008	0.020	30.999	-0.190	-0.190	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.846	-0.929	33.324	-8.351	-8.351	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.071	-0.039	31.910	-0.103	-0.103	0.000	0.000	0.000	0.000
187	A	186	THR	0	0.038	0.013	34.466	0.181	0.181	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.874	-0.947	35.854	-8.037	-8.037	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.843	-0.888	32.455	-9.918	-9.918	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.010	0.004	31.515	-0.245	-0.245	0.000	0.000	0.000	0.000
191	A	190	MET	0	-0.029	-0.008	32.284	-0.326	-0.326	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.911	-0.950	34.045	-8.934	-8.934	0.000	0.000	0.000	0.000
193	A	192	PHE	0	-0.060	-0.024	28.022	-0.267	-0.267	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.074	-0.063	29.016	-0.376	-0.376	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.020	0.014	28.400	0.257	0.257	0.000	0.000	0.000	0.000
196	A	195	TRP	0	-0.033	-0.016	30.511	0.339	0.339	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.040	0.025	30.978	-0.372	-0.372	0.000	0.000	0.000	0.000
198	A	197	TYR	0	-0.010	-0.011	31.378	0.365	0.365	0.000	0.000	0.000	0.000
199	A	198	ASP	-1	-0.736	-0.853	32.581	-8.747	-8.747	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.909	0.929	33.854	9.192	9.192	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.884	0.943	36.102	7.708	7.708	0.000	0.000	0.000	0.000
202	A	201	ASN	0	-0.039	-0.019	33.866	-0.127	-0.127	0.000	0.000	0.000	0.000
203	A	202	HIS	0	0.033	0.015	36.435	0.021	0.021	0.000	0.000	0.000	0.000
204	A	203	PRO	0	-0.022	-0.007	36.082	-0.235	-0.235	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.019	-0.012	34.891	0.240	0.240	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.851	0.911	33.823	8.973	8.973	0.000	0.000	0.000	0.000
207	A	206	VAL	0	-0.050	-0.025	33.792	0.193	0.193	0.000	0.000	0.000	0.000
208	A	207	ASN	0	0.003	0.009	35.722	0.210	0.210	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.003	0.006	38.772	-0.142	-0.142	0.000	0.000	0.000	0.000
210	A	209	GLY	0	-0.018	-0.021	40.610	0.130	0.130	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.010	0.016	41.159	-0.073	-0.073	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.020	-0.018	38.525	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.761	-0.861	36.955	-8.502	-8.502	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.012	-0.015	34.694	-0.393	-0.393	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.883	-0.943	33.460	-8.694	-8.694	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.015	0.014	33.317	-0.301	-0.301	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.079	-0.055	31.078	-0.409	-0.409	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.068	0.043	31.449	-0.190	-0.190	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.026	-0.004	27.332	0.104	0.104	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.835	0.922	28.414	9.369	9.369	0.000	0.000	0.000	0.000
221	A	220	SER	0	0.009	-0.032	23.747	-0.189	-0.189	0.000	0.000	0.000	0.000
222	A	221	THR	0	0.049	0.041	22.402	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	222	THR	0	0.036	0.001	17.092	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.019	0.008	17.462	-0.997	-0.997	0.000	0.000	0.000	0.000
225	A	224	ASP	-1	-0.774	-0.860	18.760	-13.358	-13.358	0.000	0.000	0.000	0.000
226	A	225	MET	0	-0.003	-0.011	19.031	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	226	ILE	0	-0.025	-0.003	11.957	-0.410	-0.410	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.960	0.996	15.566	14.519	14.519	0.000	0.000	0.000	0.000
229	A	228	PHE	0	0.012	-0.004	17.867	0.063	0.063	0.000	0.000	0.000	0.000
230	A	229	ILE	0	0.012	0.016	13.362	0.229	0.229	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.795	-0.867	12.240	-22.766	-22.766	0.000	0.000	0.000	0.000
232	A	231	HIS	0	-0.041	-0.038	15.230	-0.096	-0.096	0.000	0.000	0.000	0.000
233	A	232	ASN	0	-0.018	-0.016	17.807	1.040	1.040	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.036	0.006	11.169	0.223	0.223	0.000	0.000	0.000	0.000
235	A	234	ASP	-1	-0.812	-0.901	15.251	-17.454	-17.454	0.000	0.000	0.000	0.000
236	A	235	PRO	0	0.029	0.027	17.178	0.469	0.469	0.000	0.000	0.000	0.000
237	A	236	GLY	0	-0.022	-0.015	20.049	0.841	0.841	0.000	0.000	0.000	0.000
238	A	237	ALA	0	-0.037	-0.022	19.801	0.591	0.591	0.000	0.000	0.000	0.000
239	A	238	LEU	0	-0.028	0.002	21.775	0.471	0.471	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.768	-0.860	24.543	-9.711	-9.711	0.000	0.000	0.000	0.000
241	A	240	PRO	0	-0.006	-0.018	28.213	-0.166	-0.166	0.000	0.000	0.000	0.000
242	A	241	THR	0	-0.021	-0.031	29.787	0.056	0.056	0.000	0.000	0.000	0.000
243	A	242	LEU	0	0.028	0.005	26.902	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.870	0.959	24.443	11.165	11.165	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.826	-0.898	25.758	-11.502	-11.502	0.000	0.000	0.000	0.000
246	A	245	ALA	0	-0.012	0.015	28.359	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	246	VAL	0	0.039	0.029	21.804	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.859	0.917	23.610	11.507	11.507	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.071	-0.045	24.968	0.078	0.078	0.000	0.000	0.000	0.000
250	A	249	THR	0	-0.053	-0.052	24.284	0.046	0.046	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.099	-0.051	19.364	-0.250	-0.250	0.000	0.000	0.000	0.000
252	A	251	VAL	0	-0.010	0.004	23.966	-0.077	-0.077	0.000	0.000	0.000	0.000
253	A	252	GLY	0	0.025	0.010	26.506	0.240	0.240	0.000	0.000	0.000	0.000
254	A	253	TYR	0	-0.002	-0.019	27.663	0.406	0.406	0.000	0.000	0.000	0.000
255	A	254	TYR	0	0.002	-0.010	30.708	0.434	0.434	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.931	0.979	28.876	10.486	10.486	0.000	0.000	0.000	0.000
257	A	256	VAL	0	0.017	-0.002	29.986	0.459	0.459	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.050	0.028	29.993	-0.274	-0.274	0.000	0.000	0.000	0.000
259	A	258	PRO	0	-0.029	-0.018	25.938	-0.059	-0.059	0.000	0.000	0.000	0.000
260	A	259	MET	0	-0.019	0.020	25.238	-0.557	-0.557	0.000	0.000	0.000	0.000
261	A	260	VAL	0	-0.029	-0.005	25.345	0.595	0.595	0.000	0.000	0.000	0.000
262	A	261	GLN	0	0.032	0.018	25.918	-0.270	-0.270	0.000	0.000	0.000	0.000
263	A	262	ASP	-1	-0.755	-0.868	24.383	-12.342	-12.342	0.000	0.000	0.000	0.000
264	A	263	LEU	0	-0.022	-0.005	27.696	0.377	0.377	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.047	0.018	27.328	-0.285	-0.285	0.000	0.000	0.000	0.000
266	A	265	TRP	0	-0.066	-0.039	19.819	-0.362	-0.362	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.892	-0.947	23.108	-11.195	-11.195	0.000	0.000	0.000	0.000
268	A	267	GLN	0	-0.027	-0.033	21.175	-1.062	-1.062	0.000	0.000	0.000	0.000
269	A	268	TYR	0	0.001	-0.008	19.376	0.918	0.918	0.000	0.000	0.000	0.000
270	A	269	PRO	0	0.024	0.015	19.579	-0.333	-0.333	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.008	0.001	10.059	0.571	0.571	0.000	0.000	0.000	0.000
272	A	271	PRO	0	0.068	0.017	12.781	0.412	0.412	0.000	0.000	0.000	0.000
273	A	272	VAL	0	-0.037	-0.005	14.926	1.421	1.421	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.025	0.017	16.278	-0.807	-0.807	0.000	0.000	0.000	0.000
275	A	274	LEU	0	0.034	0.012	17.190	0.519	0.519	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.922	-0.960	18.780	-12.162	-12.162	0.000	0.000	0.000	0.000
277	A	276	GLN	0	-0.004	-0.012	21.595	0.150	0.150	0.000	0.000	0.000	0.000
278	A	277	LEU	0	0.034	0.015	16.904	0.432	0.432	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.052	-0.014	21.266	0.456	0.456	0.000	0.000	0.000	0.000
280	A	279	ALA	0	0.012	0.006	23.509	0.539	0.539	0.000	0.000	0.000	0.000
281	A	280	GLY	0	-0.011	-0.003	25.066	0.547	0.547	0.000	0.000	0.000	0.000
282	A	281	ASN	0	-0.084	-0.057	21.801	0.526	0.526	0.000	0.000	0.000	0.000
283	A	282	SER	0	0.007	0.009	25.506	0.245	0.245	0.000	0.000	0.000	0.000
284	A	283	GLY	0	0.010	-0.014	28.448	0.163	0.163	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.875	-0.938	31.500	-9.003	-9.003	0.000	0.000	0.000	0.000
286	A	285	MET	0	0.004	0.008	29.206	0.371	0.371	0.000	0.000	0.000	0.000
287	A	286	ALA	0	-0.021	0.002	30.450	0.084	0.084	0.000	0.000	0.000	0.000
288	A	287	MET	0	-0.031	-0.020	32.348	0.253	0.253	0.000	0.000	0.000	0.000
289	A	288	SER	0	-0.011	0.010	35.709	0.377	0.377	0.000	0.000	0.000	0.000
290	A	289	PRO	0	-0.036	-0.003	36.580	-0.200	-0.200	0.000	0.000	0.000	0.000
291	A	290	GLN	0	-0.023	-0.029	33.760	0.050	0.050	0.000	0.000	0.000	0.000
292	A	291	ALA	0	-0.013	-0.010	36.570	0.067	0.067	0.000	0.000	0.000	0.000
293	A	292	ALA	0	-0.015	-0.001	35.032	-0.312	-0.312	0.000	0.000	0.000	0.000
294	A	293	THR	0	-0.062	-0.032	34.549	0.360	0.360	0.000	0.000	0.000	0.000
295	A	294	ALA	0	0.014	0.008	34.068	-0.289	-0.289	0.000	0.000	0.000	0.000
296	A	295	ILE	0	-0.059	-0.032	28.987	0.112	0.112	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.006	0.010	32.427	0.083	0.083	0.000	0.000	0.000	0.000
298	A	297	PRO	0	0.011	0.002	28.182	-0.198	-0.198	0.000	0.000	0.000	0.000
299	A	298	PRO	0	-0.030	-0.002	24.172	0.061	0.061	0.000	0.000	0.000	0.000
300	A	299	SER	0	0.000	-0.011	23.819	-0.205	-0.205	0.000	0.000	0.000	0.000
301	A	300	VAL	0	-0.025	-0.009	22.065	-0.094	-0.094	0.000	0.000	0.000	0.000
302	A	301	GLY	0	-0.014	0.000	19.085	0.040	0.040	0.000	0.000	0.000	0.000
303	A	302	SER	0	-0.025	-0.041	13.706	-0.351	-0.351	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.007	-0.004	16.307	0.736	0.736	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.032	-0.001	13.946	-0.930	-0.930	0.000	0.000	0.000	0.000
306	A	305	PHE	0	0.032	0.017	16.597	1.214	1.214	0.000	0.000	0.000	0.000
307	A	306	ASN	0	0.008	0.014	17.370	-1.157	-1.157	0.000	0.000	0.000	0.000
308	A	307	LYS	1	0.888	0.941	19.593	12.717	12.717	0.000	0.000	0.000	0.000
309	A	308	THR	0	0.034	0.029	21.679	-0.340	-0.340	0.000	0.000	0.000	0.000
310	A	309	GLY	0	-0.020	-0.004	24.077	0.490	0.490	0.000	0.000	0.000	0.000
311	A	310	SER	0	-0.015	-0.019	26.100	-0.545	-0.545	0.000	0.000	0.000	0.000
312	A	311	THR	0	0.011	-0.004	28.842	0.156	0.156	0.000	0.000	0.000	0.000
313	A	312	ASP	-1	-0.867	-0.941	32.072	-8.919	-8.919	0.000	0.000	0.000	0.000
314	A	313	GLY	0	-0.032	-0.022	32.621	0.013	0.013	0.000	0.000	0.000	0.000
315	A	314	PHE	0	-0.011	0.002	27.275	-0.282	-0.282	0.000	0.000	0.000	0.000
316	A	315	GLY	0	-0.016	-0.013	25.748	0.286	0.286	0.000	0.000	0.000	0.000
317	A	316	ALA	0	-0.016	-0.001	22.468	-0.424	-0.424	0.000	0.000	0.000	0.000
318	A	317	TYR	0	-0.031	-0.054	16.866	0.232	0.232	0.000	0.000	0.000	0.000
319	A	318	ALA	0	0.021	0.023	17.141	-0.658	-0.658	0.000	0.000	0.000	0.000
320	A	319	ALA	0	0.010	0.000	14.867	0.931	0.931	0.000	0.000	0.000	0.000
321	A	320	PHE	0	0.014	0.002	12.726	-1.705	-1.705	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.034	0.019	11.164	1.485	1.485	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.004	-0.004	11.809	-1.672	-1.672	0.000	0.000	0.000	0.000
324	A	323	GLU	-1	-0.883	-0.906	13.079	-23.850	-23.850	0.000	0.000	0.000	0.000
325	A	324	ARG	1	0.850	0.895	6.063	39.904	39.904	0.000	0.000	0.000	0.000
326	A	325	ARG	1	0.804	0.902	8.101	19.126	19.126	0.000	0.000	0.000	0.000
327	A	326	ILE	0	-0.008	0.017	5.594	-2.478	-2.478	0.000	0.000	0.000	0.000
328	A	327	GLY	0	0.026	-0.002	8.369	3.472	3.472	0.000	0.000	0.000	0.000
329	A	328	ILE	0	-0.056	-0.016	10.280	-1.659	-1.659	0.000	0.000	0.000	0.000
330	A	329	VAL	0	0.008	0.003	12.473	1.653	1.653	0.000	0.000	0.000	0.000
331	A	330	MET	0	-0.051	-0.006	15.769	-0.612	-0.612	0.000	0.000	0.000	0.000
332	A	331	LEU	0	-0.003	-0.007	18.116	0.799	0.799	0.000	0.000	0.000	0.000
333	A	332	ALA	0	0.041	0.020	21.619	-0.277	-0.277	0.000	0.000	0.000	0.000
334	A	333	ASN	0	0.004	0.003	24.101	0.140	0.140	0.000	0.000	0.000	0.000
335	A	334	LYS	1	0.904	0.938	27.196	10.535	10.535	0.000	0.000	0.000	0.000
336	A	335	ASN	0	-0.040	0.017	27.216	-0.813	-0.813	0.000	0.000	0.000	0.000
337	A	336	PHE	0	0.037	0.009	21.175	0.395	0.395	0.000	0.000	0.000	0.000
338	A	337	PRO	0	0.004	-0.007	25.972	-0.187	-0.187	0.000	0.000	0.000	0.000
339	A	338	ILE	0	0.070	0.035	23.842	-0.522	-0.522	0.000	0.000	0.000	0.000
340	A	339	PRO	0	0.037	0.004	22.502	-0.634	-0.634	0.000	0.000	0.000	0.000
341	A	340	ALA	0	0.016	0.032	21.148	-0.655	-0.655	0.000	0.000	0.000	0.000
342	A	341	ARG	1	0.791	0.899	19.248	12.010	12.010	0.000	0.000	0.000	0.000
343	A	342	VAL	0	0.000	0.006	17.681	-1.022	-1.022	0.000	0.000	0.000	0.000
344	A	343	THR	0	0.012	-0.010	16.884	-0.948	-0.948	0.000	0.000	0.000	0.000
345	A	344	ALA	0	-0.012	0.013	15.158	-1.237	-1.237	0.000	0.000	0.000	0.000
346	A	345	ALA	0	0.013	-0.013	13.228	-1.824	-1.824	0.000	0.000	0.000	0.000
347	A	346	HIS	0	-0.015	-0.002	12.134	-1.984	-1.984	0.000	0.000	0.000	0.000
348	A	347	THR	0	-0.005	-0.021	11.476	-1.658	-1.658	0.000	0.000	0.000	0.000
349	A	348	VAL	0	-0.063	-0.037	7.783	-2.421	-2.421	0.000	0.000	0.000	0.000
350	A	349	LEU	0	-0.034	-0.021	7.181	-4.956	-4.956	0.000	0.000	0.000	0.000
351	A	350	ASP	-1	-0.912	-0.958	8.069	-28.316	-28.316	0.000	0.000	0.000	0.000
352	A	351	ALA	0	-0.041	-0.010	6.385	-0.624	-0.624	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)