FMO DATABASE

FMODB ID: VN7J1

Calculation Name: 6Z3U-E-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6Z3U

Chain ID: E

ChEMBL ID:

UniProt ID:

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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5071881.931859
FMO2-HF: Nuclear repulsion	4941610.775459
FMO2-HF: Total energy	-130271.156401
FMO2-MP2: Total energy	-130651.073285

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:77:THR)

Summations of interaction energy for fragment #1(A:77:THR)

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.
-5.547	-3.746	0.006	-0.841	-0.967	-0.004

Interaction energy analysis for fragmet #1(A:77:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.902

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	79	ASP	-1	-0.825	-0.912	3.398	-49.483	-47.682	0.006	-0.841	-0.967	-0.004
4	A	80	PRO	0	0.009	-0.006	5.735	4.526	4.526	0.000	0.000	0.000	0.000
5	A	81	VAL	0	0.023	0.008	8.464	3.042	3.042	0.000	0.000	0.000	0.000
6	A	82	GLU	-1	-0.872	-0.916	5.505	-44.085	-44.085	0.000	0.000	0.000	0.000
7	A	83	GLN	0	-0.019	-0.017	7.882	0.625	0.625	0.000	0.000	0.000	0.000
8	A	84	MET	0	-0.011	0.007	9.804	2.839	2.839	0.000	0.000	0.000	0.000
9	A	85	ASN	0	0.026	0.005	12.713	3.328	3.328	0.000	0.000	0.000	0.000
10	A	86	GLU	-1	-0.797	-0.899	10.640	-21.074	-21.074	0.000	0.000	0.000	0.000
11	A	87	ALA	0	-0.079	-0.035	13.642	1.109	1.109	0.000	0.000	0.000	0.000
12	A	88	GLU	-1	-0.765	-0.839	15.454	-13.983	-13.983	0.000	0.000	0.000	0.000
13	A	89	LYS	1	0.813	0.892	14.085	21.554	21.554	0.000	0.000	0.000	0.000
14	A	90	ARG	1	0.936	0.979	12.965	21.998	21.998	0.000	0.000	0.000	0.000
15	A	91	LYS	1	0.867	0.919	18.867	15.318	15.318	0.000	0.000	0.000	0.000
16	A	92	TYR	0	-0.006	-0.002	21.812	0.751	0.751	0.000	0.000	0.000	0.000
17	A	93	ILE	0	0.007	0.018	22.491	-0.457	-0.457	0.000	0.000	0.000	0.000
18	A	94	LYS	1	0.913	0.973	21.662	13.843	13.843	0.000	0.000	0.000	0.000
19	A	95	GLY	0	0.010	0.000	24.819	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	96	LYS	1	0.962	0.968	27.535	8.903	8.903	0.000	0.000	0.000	0.000
21	A	97	LYS	1	0.887	0.948	27.098	10.588	10.588	0.000	0.000	0.000	0.000
22	A	98	LEU	0	-0.029	-0.020	29.796	0.267	0.267	0.000	0.000	0.000	0.000
23	A	99	GLY	0	0.032	0.025	30.891	0.319	0.319	0.000	0.000	0.000	0.000
24	A	100	GLU	-1	-0.979	-1.001	29.911	-10.390	-10.390	0.000	0.000	0.000	0.000
25	A	101	GLY	0	0.099	0.047	29.361	0.279	0.279	0.000	0.000	0.000	0.000
26	A	102	THR	0	-0.044	-0.019	27.913	-0.401	-0.401	0.000	0.000	0.000	0.000
27	A	103	TYR	0	0.054	0.032	26.647	-0.394	-0.394	0.000	0.000	0.000	0.000
28	A	104	ALA	0	0.028	0.001	25.722	-0.550	-0.550	0.000	0.000	0.000	0.000
29	A	105	ASN	0	-0.008	0.025	24.744	0.727	0.727	0.000	0.000	0.000	0.000
30	A	106	VAL	0	0.032	0.012	26.400	-0.372	-0.372	0.000	0.000	0.000	0.000
31	A	107	TYR	0	-0.026	-0.021	24.504	0.002	0.002	0.000	0.000	0.000	0.000
32	A	108	LEU	0	0.048	0.029	28.157	0.022	0.022	0.000	0.000	0.000	0.000
33	A	109	GLY	0	0.025	-0.002	27.240	-0.462	-0.462	0.000	0.000	0.000	0.000
34	A	110	HIS	0	-0.011	-0.002	27.483	0.724	0.724	0.000	0.000	0.000	0.000
35	A	111	SER	0	0.018	0.028	26.680	-0.722	-0.722	0.000	0.000	0.000	0.000
36	A	112	ARG	1	0.813	0.869	20.699	14.562	14.562	0.000	0.000	0.000	0.000
37	A	113	ASP	-1	-0.872	-0.920	24.838	-12.958	-12.958	0.000	0.000	0.000	0.000
38	A	114	ASP	-1	-0.822	-0.908	27.616	-9.231	-9.231	0.000	0.000	0.000	0.000
39	A	115	PRO	0	-0.003	-0.005	29.713	0.037	0.037	0.000	0.000	0.000	0.000
40	A	116	ASN	0	-0.042	-0.021	31.548	0.297	0.297	0.000	0.000	0.000	0.000
41	A	117	PHE	0	-0.004	0.012	30.659	0.143	0.143	0.000	0.000	0.000	0.000
42	A	118	LYS	1	0.838	0.912	31.195	9.402	9.402	0.000	0.000	0.000	0.000
43	A	119	VAL	0	-0.027	-0.010	27.070	0.068	0.068	0.000	0.000	0.000	0.000
44	A	120	ALA	0	0.025	0.012	29.737	0.077	0.077	0.000	0.000	0.000	0.000
45	A	121	ILE	0	-0.020	-0.013	22.973	-0.353	-0.353	0.000	0.000	0.000	0.000
46	A	122	LYS	1	0.907	0.951	26.161	10.560	10.560	0.000	0.000	0.000	0.000
47	A	123	LYS	1	0.812	0.888	17.700	15.428	15.428	0.000	0.000	0.000	0.000
48	A	124	ILE	0	0.003	-0.002	22.798	0.389	0.389	0.000	0.000	0.000	0.000
49	A	125	LYS	1	0.857	0.921	20.614	12.825	12.825	0.000	0.000	0.000	0.000
50	A	126	VAL	0	0.018	0.006	19.532	0.144	0.144	0.000	0.000	0.000	0.000
51	A	127	GLN	0	0.047	0.026	22.163	0.067	0.067	0.000	0.000	0.000	0.000
52	A	128	ALA	0	-0.015	-0.011	25.616	0.110	0.110	0.000	0.000	0.000	0.000
53	A	129	GLN	0	-0.017	-0.006	26.755	0.009	0.009	0.000	0.000	0.000	0.000
54	A	130	TYR	0	0.000	0.000	27.249	0.375	0.375	0.000	0.000	0.000	0.000
55	A	131	LYS	1	0.973	0.970	26.455	10.227	10.227	0.000	0.000	0.000	0.000
56	A	132	ASP	-1	-0.904	-0.930	25.984	-10.533	-10.533	0.000	0.000	0.000	0.000
57	A	133	GLY	0	-0.011	-0.003	22.887	-0.178	-0.178	0.000	0.000	0.000	0.000
58	A	134	MET	0	-0.044	-0.027	20.436	0.246	0.246	0.000	0.000	0.000	0.000
59	A	135	ALA	0	0.025	0.014	23.834	0.357	0.357	0.000	0.000	0.000	0.000
60	A	136	PRO	0	0.028	0.003	27.179	-0.184	-0.184	0.000	0.000	0.000	0.000
61	A	137	ASP	-1	-0.862	-0.935	29.404	-10.398	-10.398	0.000	0.000	0.000	0.000
62	A	138	ALA	0	-0.004	-0.006	25.120	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	139	VAL	0	0.006	-0.001	25.163	-0.239	-0.239	0.000	0.000	0.000	0.000
64	A	140	ARG	1	0.852	0.932	27.164	9.279	9.279	0.000	0.000	0.000	0.000
65	A	141	GLU	-1	-0.804	-0.889	28.513	-10.056	-10.056	0.000	0.000	0.000	0.000
66	A	142	LEU	0	-0.008	-0.005	22.468	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	143	LYS	1	0.860	0.949	26.847	9.694	9.694	0.000	0.000	0.000	0.000
68	A	144	TYR	0	0.042	0.012	29.091	0.088	0.088	0.000	0.000	0.000	0.000
69	A	145	LEU	0	0.023	0.030	29.918	0.177	0.177	0.000	0.000	0.000	0.000
70	A	146	ARG	1	0.884	0.936	27.557	11.058	11.058	0.000	0.000	0.000	0.000
71	A	147	GLU	-1	-0.914	-0.974	29.967	-9.508	-9.508	0.000	0.000	0.000	0.000
72	A	148	LEU	0	0.035	0.022	32.946	0.189	0.189	0.000	0.000	0.000	0.000
73	A	149	ARG	1	0.840	0.941	27.627	11.404	11.404	0.000	0.000	0.000	0.000
74	A	150	GLY	0	0.020	-0.002	34.412	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	151	HIS	0	0.020	0.032	36.925	0.093	0.093	0.000	0.000	0.000	0.000
76	A	152	PRO	0	0.023	0.002	39.348	-0.131	-0.131	0.000	0.000	0.000	0.000
77	A	153	ASN	0	-0.036	-0.028	41.177	0.053	0.053	0.000	0.000	0.000	0.000
78	A	154	ILE	0	-0.016	0.003	35.801	0.066	0.066	0.000	0.000	0.000	0.000
79	A	155	ILE	0	-0.017	0.014	33.162	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	156	GLY	0	0.029	0.009	33.360	-0.185	-0.185	0.000	0.000	0.000	0.000
81	A	157	LEU	0	-0.012	-0.006	26.108	-0.208	-0.208	0.000	0.000	0.000	0.000
82	A	158	ILE	0	-0.035	-0.010	27.215	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	159	SER	0	-0.060	-0.062	22.710	-0.344	-0.344	0.000	0.000	0.000	0.000
84	A	160	VAL	0	0.014	-0.003	20.189	0.421	0.421	0.000	0.000	0.000	0.000
85	A	161	PHE	0	-0.010	0.009	16.661	-0.362	-0.362	0.000	0.000	0.000	0.000
86	A	162	SER	0	0.023	0.013	12.741	0.896	0.896	0.000	0.000	0.000	0.000
87	A	163	SER	0	-0.048	-0.047	14.831	-0.379	-0.379	0.000	0.000	0.000	0.000
88	A	164	LYS	0	0.036	0.013	11.067	-0.422	-0.422	0.000	0.000	0.000	0.000
89	A	165	ASP	-1	-0.827	-0.883	11.289	-18.086	-18.086	0.000	0.000	0.000	0.000
90	A	166	GLN	0	0.002	-0.002	10.090	1.385	1.385	0.000	0.000	0.000	0.000
91	A	167	ASN	0	-0.019	0.007	14.179	1.824	1.824	0.000	0.000	0.000	0.000
92	A	168	LEU	0	0.050	0.026	17.063	-0.877	-0.877	0.000	0.000	0.000	0.000
93	A	169	ASN	0	-0.039	-0.025	18.675	0.123	0.123	0.000	0.000	0.000	0.000
94	A	170	LEU	0	0.037	0.019	21.176	-0.267	-0.267	0.000	0.000	0.000	0.000
95	A	171	VAL	0	-0.044	-0.010	23.119	0.281	0.281	0.000	0.000	0.000	0.000
96	A	172	LEU	0	0.024	-0.006	25.854	0.149	0.149	0.000	0.000	0.000	0.000
97	A	173	GLU	-1	-0.788	-0.908	29.607	-8.803	-8.803	0.000	0.000	0.000	0.000
98	A	174	TYR	0	-0.024	-0.013	33.014	0.008	0.008	0.000	0.000	0.000	0.000
99	A	175	LEU	0	-0.015	-0.001	34.405	0.203	0.203	0.000	0.000	0.000	0.000
100	A	176	PRO	0	-0.018	-0.010	37.579	0.060	0.060	0.000	0.000	0.000	0.000
101	A	177	LEU	0	-0.037	-0.018	39.207	0.149	0.149	0.000	0.000	0.000	0.000
102	A	178	GLY	0	0.015	0.019	40.521	0.178	0.178	0.000	0.000	0.000	0.000
103	A	179	ASP	-1	-0.823	-0.926	41.025	-7.519	-7.519	0.000	0.000	0.000	0.000
104	A	180	LEU	0	0.046	0.008	42.904	0.148	0.148	0.000	0.000	0.000	0.000
105	A	181	GLU	-1	-0.874	-0.922	45.243	-6.745	-6.745	0.000	0.000	0.000	0.000
106	A	182	MET	0	-0.035	-0.013	41.984	0.168	0.168	0.000	0.000	0.000	0.000
107	A	183	LEU	0	-0.012	0.002	47.126	0.141	0.141	0.000	0.000	0.000	0.000
108	A	184	ILE	0	-0.003	0.008	49.569	0.160	0.160	0.000	0.000	0.000	0.000
109	A	185	ARG	1	0.883	0.925	47.420	6.672	6.672	0.000	0.000	0.000	0.000
110	A	186	ASP	-1	-0.781	-0.857	50.643	-6.018	-6.018	0.000	0.000	0.000	0.000
111	A	187	VAL	0	-0.003	-0.019	52.540	0.061	0.061	0.000	0.000	0.000	0.000
112	A	188	GLU	-1	-0.944	-0.953	55.631	-5.509	-5.509	0.000	0.000	0.000	0.000
113	A	189	ARG	1	0.862	0.917	49.145	6.332	6.332	0.000	0.000	0.000	0.000
114	A	190	VAL	0	-0.027	0.006	50.971	0.043	0.043	0.000	0.000	0.000	0.000
115	A	191	ARG	1	0.824	0.907	54.421	5.518	5.518	0.000	0.000	0.000	0.000
116	A	192	TYR	0	-0.035	-0.047	53.876	-0.107	-0.107	0.000	0.000	0.000	0.000
117	A	193	GLY	0	0.013	0.003	57.119	0.100	0.100	0.000	0.000	0.000	0.000
118	A	194	ALA	0	0.014	-0.004	57.836	-0.103	-0.103	0.000	0.000	0.000	0.000
119	A	195	ALA	0	0.015	0.018	58.407	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	196	ASP	-1	-0.713	-0.844	54.055	-5.850	-5.850	0.000	0.000	0.000	0.000
121	A	197	ILE	0	-0.004	0.009	53.489	-0.124	-0.124	0.000	0.000	0.000	0.000
122	A	198	LYS	1	0.814	0.916	53.877	5.256	5.256	0.000	0.000	0.000	0.000
123	A	199	ALA	0	0.013	0.007	52.041	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	200	TRP	0	0.048	0.006	48.710	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	201	MET	0	-0.001	0.017	49.134	-0.166	-0.166	0.000	0.000	0.000	0.000
126	A	202	GLY	0	0.023	0.032	50.745	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	203	MET	0	-0.073	0.010	46.048	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	204	LEU	0	0.024	0.012	45.496	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	205	THR	0	-0.006	-0.030	46.429	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	206	ARG	1	0.900	0.946	46.439	6.445	6.445	0.000	0.000	0.000	0.000
131	A	207	ALA	0	0.040	0.028	42.234	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	208	VAL	0	0.030	0.011	42.836	-0.158	-0.158	0.000	0.000	0.000	0.000
133	A	209	TRP	0	-0.057	-0.035	44.804	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	210	TRP	0	-0.021	-0.008	38.411	0.065	0.065	0.000	0.000	0.000	0.000
135	A	211	CYS	0	-0.061	-0.025	40.485	-0.220	-0.220	0.000	0.000	0.000	0.000
136	A	212	HIS	0	-0.080	-0.060	41.498	0.040	0.040	0.000	0.000	0.000	0.000
137	A	213	GLU	-1	-0.765	-0.832	43.966	-6.811	-6.811	0.000	0.000	0.000	0.000
138	A	214	ASN	0	-0.075	-0.040	38.907	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	215	PHE	0	-0.011	0.001	39.615	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	216	ILE	0	-0.018	-0.011	36.047	-0.171	-0.171	0.000	0.000	0.000	0.000
141	A	217	LEU	0	-0.034	-0.013	39.852	0.179	0.179	0.000	0.000	0.000	0.000
142	A	218	HIS	0	-0.011	-0.026	38.303	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	219	ARG	1	0.811	0.879	38.461	7.747	7.747	0.000	0.000	0.000	0.000
144	A	220	ASP	-1	-0.777	-0.898	39.542	-7.742	-7.742	0.000	0.000	0.000	0.000
145	A	221	ILE	0	0.024	0.024	41.553	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	222	LYS	1	0.864	0.940	40.042	7.855	7.855	0.000	0.000	0.000	0.000
147	A	223	PRO	0	0.030	0.019	43.987	-0.176	-0.176	0.000	0.000	0.000	0.000
148	A	224	ASN	0	0.039	0.020	40.352	0.063	0.063	0.000	0.000	0.000	0.000
149	A	225	ASN	0	-0.057	-0.028	39.161	-0.240	-0.240	0.000	0.000	0.000	0.000
150	A	226	LEU	0	-0.050	-0.019	40.174	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	227	LEU	0	0.031	0.013	36.386	0.068	0.068	0.000	0.000	0.000	0.000
152	A	228	ILE	0	-0.001	-0.001	40.522	0.060	0.060	0.000	0.000	0.000	0.000
153	A	229	ALA	0	0.028	0.005	39.851	-0.159	-0.159	0.000	0.000	0.000	0.000
154	A	230	ALA	0	-0.001	-0.025	40.216	0.169	0.169	0.000	0.000	0.000	0.000
155	A	231	ASP	-1	-0.800	-0.885	42.028	-7.314	-7.314	0.000	0.000	0.000	0.000
156	A	232	GLY	0	0.016	0.005	44.441	0.206	0.206	0.000	0.000	0.000	0.000
157	A	233	GLU	-1	-0.876	-0.931	42.797	-7.031	-7.031	0.000	0.000	0.000	0.000
158	A	234	VAL	0	0.012	-0.022	42.743	-0.173	-0.173	0.000	0.000	0.000	0.000
159	A	235	LYS	1	0.784	0.895	38.431	8.253	8.253	0.000	0.000	0.000	0.000
160	A	236	LEU	0	0.009	0.006	39.673	0.035	0.035	0.000	0.000	0.000	0.000
161	A	237	ALA	0	-0.019	-0.025	35.968	-0.209	-0.209	0.000	0.000	0.000	0.000
162	A	238	ASP	-1	-0.874	-0.918	34.550	-9.304	-9.304	0.000	0.000	0.000	0.000
163	A	239	PHE	0	0.027	-0.011	33.378	0.269	0.269	0.000	0.000	0.000	0.000
164	A	240	GLY	0	0.030	0.024	32.779	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	241	LEU	0	-0.023	-0.024	33.827	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	242	ALA	0	0.010	0.036	35.431	0.166	0.166	0.000	0.000	0.000	0.000
167	A	243	ARG	1	0.821	0.878	35.577	8.010	8.010	0.000	0.000	0.000	0.000
168	A	244	SER	0	0.083	0.047	36.180	0.110	0.110	0.000	0.000	0.000	0.000
169	A	245	PHE	0	-0.011	-0.005	38.184	0.068	0.068	0.000	0.000	0.000	0.000
170	A	246	ALA	0	-0.068	-0.025	40.880	-0.176	-0.176	0.000	0.000	0.000	0.000
171	A	247	ASP	-1	-0.845	-0.909	42.034	-7.547	-7.547	0.000	0.000	0.000	0.000
172	A	248	PRO	0	0.022	-0.010	44.529	0.035	0.035	0.000	0.000	0.000	0.000
173	A	249	GLY	0	0.035	0.031	47.164	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	250	ARG	1	0.900	0.951	39.021	7.851	7.851	0.000	0.000	0.000	0.000
175	A	251	ARG	1	0.951	0.976	43.425	7.064	7.064	0.000	0.000	0.000	0.000
176	A	252	MET	0	-0.034	-0.004	41.586	-0.210	-0.210	0.000	0.000	0.000	0.000
177	A	253	THR	0	-0.042	-0.036	39.714	0.075	0.075	0.000	0.000	0.000	0.000
178	A	254	ALA	0	0.050	0.052	42.374	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	255	ASN	0	0.027	0.014	42.064	0.133	0.133	0.000	0.000	0.000	0.000
180	A	256	VAL	0	-0.046	-0.030	40.129	-0.259	-0.259	0.000	0.000	0.000	0.000
181	A	257	ILE	0	0.029	0.031	42.183	0.174	0.174	0.000	0.000	0.000	0.000
182	A	258	THR	0	-0.016	-0.019	42.642	0.050	0.050	0.000	0.000	0.000	0.000
183	A	259	ARG	1	0.830	0.909	44.741	6.522	6.522	0.000	0.000	0.000	0.000
184	A	260	TRP	0	-0.024	-0.004	48.121	0.040	0.040	0.000	0.000	0.000	0.000
185	A	261	TYR	0	-0.024	-0.054	47.068	0.058	0.058	0.000	0.000	0.000	0.000
186	A	262	ARG	1	0.806	0.921	45.141	6.743	6.743	0.000	0.000	0.000	0.000
187	A	263	PRO	0	0.011	0.012	48.430	0.117	0.117	0.000	0.000	0.000	0.000
188	A	264	PRO	0	0.031	0.012	51.496	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	265	GLU	-1	-0.708	-0.842	50.777	-6.149	-6.149	0.000	0.000	0.000	0.000
190	A	266	LEU	0	-0.069	-0.038	45.688	-0.046	-0.046	0.000	0.000	0.000	0.000
191	A	267	LEU	0	-0.033	-0.016	49.465	-0.075	-0.075	0.000	0.000	0.000	0.000
192	A	268	PHE	0	0.030	0.036	51.637	0.061	0.061	0.000	0.000	0.000	0.000
193	A	269	GLY	0	0.094	0.049	49.151	0.023	0.023	0.000	0.000	0.000	0.000
194	A	270	ALA	0	-0.043	-0.033	49.486	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	271	ARG	1	0.859	0.920	43.033	6.900	6.900	0.000	0.000	0.000	0.000
196	A	272	HIS	0	-0.017	-0.014	46.157	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	273	TYR	0	0.020	0.009	43.652	0.074	0.074	0.000	0.000	0.000	0.000
198	A	274	GLY	0	0.065	0.023	46.739	-0.133	-0.133	0.000	0.000	0.000	0.000
199	A	275	GLY	0	0.050	0.007	46.762	0.007	0.007	0.000	0.000	0.000	0.000
200	A	276	ALA	0	0.049	0.026	47.775	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	277	VAL	0	-0.026	-0.006	45.592	0.073	0.073	0.000	0.000	0.000	0.000
202	A	278	ASP	-1	-0.718	-0.842	44.033	-7.365	-7.365	0.000	0.000	0.000	0.000
203	A	279	ILE	0	-0.014	-0.006	46.983	0.018	0.018	0.000	0.000	0.000	0.000
204	A	280	TRP	0	0.031	0.025	50.410	0.114	0.114	0.000	0.000	0.000	0.000
205	A	281	SER	0	-0.020	-0.024	47.289	0.028	0.028	0.000	0.000	0.000	0.000
206	A	282	VAL	0	-0.007	-0.009	47.808	0.013	0.013	0.000	0.000	0.000	0.000
207	A	283	GLY	0	0.059	0.029	49.934	0.065	0.065	0.000	0.000	0.000	0.000
208	A	284	MET	0	-0.061	-0.017	51.146	0.121	0.121	0.000	0.000	0.000	0.000
209	A	285	VAL	0	0.026	0.008	47.599	0.043	0.043	0.000	0.000	0.000	0.000
210	A	286	PHE	0	-0.010	-0.015	51.039	0.056	0.056	0.000	0.000	0.000	0.000
211	A	287	ALA	0	-0.004	-0.009	54.051	0.082	0.082	0.000	0.000	0.000	0.000
212	A	288	GLU	-1	-0.817	-0.888	50.650	-6.248	-6.248	0.000	0.000	0.000	0.000
213	A	289	LEU	0	-0.027	-0.023	50.776	0.043	0.043	0.000	0.000	0.000	0.000
214	A	290	ILE	0	-0.045	0.002	54.376	0.067	0.067	0.000	0.000	0.000	0.000
215	A	291	ILE	0	-0.050	-0.025	57.582	0.097	0.097	0.000	0.000	0.000	0.000
216	A	292	ARG	1	0.768	0.884	53.967	5.845	5.845	0.000	0.000	0.000	0.000
217	A	293	SER	0	0.007	0.003	54.456	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	294	PRO	0	0.036	0.014	51.286	0.038	0.038	0.000	0.000	0.000	0.000
219	A	295	PHE	0	-0.006	-0.001	53.660	0.104	0.104	0.000	0.000	0.000	0.000
220	A	296	LEU	0	-0.023	-0.018	54.781	0.116	0.116	0.000	0.000	0.000	0.000
221	A	297	PRO	0	0.034	0.012	53.013	-0.114	-0.114	0.000	0.000	0.000	0.000
222	A	298	GLY	0	0.046	0.027	53.675	0.068	0.068	0.000	0.000	0.000	0.000
223	A	299	ASN	0	-0.073	-0.050	51.885	-0.243	-0.243	0.000	0.000	0.000	0.000
224	A	300	THR	0	-0.011	-0.025	51.132	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	301	GLU	-1	-0.757	-0.892	48.600	-6.410	-6.410	0.000	0.000	0.000	0.000
226	A	302	MET	0	0.025	0.030	52.628	0.066	0.066	0.000	0.000	0.000	0.000
227	A	303	GLU	-1	-0.771	-0.843	55.534	-5.604	-5.604	0.000	0.000	0.000	0.000
228	A	304	GLN	0	-0.022	-0.011	52.069	0.050	0.050	0.000	0.000	0.000	0.000
229	A	305	ILE	0	0.007	0.007	54.726	0.046	0.046	0.000	0.000	0.000	0.000
230	A	306	THR	0	0.039	0.011	57.265	0.110	0.110	0.000	0.000	0.000	0.000
231	A	307	LEU	0	-0.041	-0.021	56.506	0.100	0.100	0.000	0.000	0.000	0.000
232	A	308	ILE	0	-0.001	0.002	54.690	0.045	0.045	0.000	0.000	0.000	0.000
233	A	309	CYS	0	-0.023	-0.011	59.218	0.068	0.068	0.000	0.000	0.000	0.000
234	A	310	LYS	1	0.947	0.984	62.514	4.954	4.954	0.000	0.000	0.000	0.000
235	A	311	HIS	0	-0.054	-0.042	60.135	0.152	0.152	0.000	0.000	0.000	0.000
236	A	312	ILE	0	-0.041	-0.008	58.548	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	313	GLY	0	0.059	0.022	62.391	0.075	0.075	0.000	0.000	0.000	0.000
238	A	314	THR	0	0.021	0.015	62.796	-0.088	-0.088	0.000	0.000	0.000	0.000
239	A	315	PRO	0	-0.038	-0.007	59.920	0.037	0.037	0.000	0.000	0.000	0.000
240	A	316	THR	0	0.045	0.006	62.723	0.043	0.043	0.000	0.000	0.000	0.000
241	A	317	GLU	-1	-0.796	-0.886	63.348	-5.168	-5.168	0.000	0.000	0.000	0.000
242	A	318	GLU	-1	-0.880	-0.947	65.649	-4.703	-4.703	0.000	0.000	0.000	0.000
243	A	319	ASN	0	-0.089	-0.039	63.946	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	320	TRP	0	0.013	-0.015	55.705	-0.104	-0.104	0.000	0.000	0.000	0.000
245	A	321	PRO	0	-0.009	0.007	62.291	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	322	GLY	0	-0.010	-0.006	60.629	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	323	VAL	0	-0.002	0.009	58.254	-0.093	-0.093	0.000	0.000	0.000	0.000
248	A	324	SER	0	-0.023	-0.046	58.835	-0.065	-0.065	0.000	0.000	0.000	0.000
249	A	325	LYS	1	0.827	0.911	58.923	5.116	5.116	0.000	0.000	0.000	0.000
250	A	326	LEU	0	-0.058	-0.009	53.347	-0.115	-0.115	0.000	0.000	0.000	0.000
251	A	327	PRO	0	-0.077	-0.050	50.856	0.040	0.040	0.000	0.000	0.000	0.000
252	A	328	GLU	-1	-0.947	-0.971	49.061	-6.475	-6.475	0.000	0.000	0.000	0.000
253	A	329	TRP	0	-0.019	-0.004	53.746	0.008	0.008	0.000	0.000	0.000	0.000
254	A	330	TRP	0	0.031	0.003	56.897	0.009	0.009	0.000	0.000	0.000	0.000
255	A	331	ASP	-1	-0.844	-0.939	58.710	-5.030	-5.030	0.000	0.000	0.000	0.000
256	A	332	PRO	0	-0.048	-0.029	61.674	0.001	0.001	0.000	0.000	0.000	0.000
257	A	333	MET	0	-0.070	-0.030	63.487	0.029	0.029	0.000	0.000	0.000	0.000
258	A	334	GLU	-1	-0.936	-0.953	66.805	-4.566	-4.566	0.000	0.000	0.000	0.000
259	A	335	GLU	-1	-0.933	-0.974	68.761	-4.363	-4.363	0.000	0.000	0.000	0.000
260	A	336	PRO	0	-0.054	-0.011	68.328	-0.064	-0.064	0.000	0.000	0.000	0.000
261	A	337	ILE	0	-0.016	-0.008	66.004	0.065	0.065	0.000	0.000	0.000	0.000
262	A	338	PRO	0	-0.001	-0.008	67.635	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	339	VAL	0	-0.038	-0.018	64.250	-0.048	-0.048	0.000	0.000	0.000	0.000
264	A	340	TRP	0	-0.029	0.003	64.892	0.109	0.109	0.000	0.000	0.000	0.000
265	A	341	GLY	0	0.054	0.021	66.126	-0.065	-0.065	0.000	0.000	0.000	0.000
266	A	342	LYS	1	0.885	0.918	65.833	4.836	4.836	0.000	0.000	0.000	0.000
267	A	343	ASP	-1	-0.878	-0.939	67.194	-4.569	-4.569	0.000	0.000	0.000	0.000
268	A	344	ALA	0	-0.009	-0.003	68.188	0.014	0.014	0.000	0.000	0.000	0.000
269	A	345	TYR	0	-0.007	-0.001	60.777	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	346	MET	0	-0.015	-0.002	65.433	-0.065	-0.065	0.000	0.000	0.000	0.000
271	A	347	ALA	0	0.004	0.005	67.573	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	348	ARG	1	0.918	0.976	60.450	5.211	5.211	0.000	0.000	0.000	0.000
273	A	349	PHE	0	0.019	-0.007	59.219	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	350	GLY	0	0.041	0.017	63.147	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	351	ALA	0	-0.013	0.005	62.534	0.029	0.029	0.000	0.000	0.000	0.000
276	A	352	VAL	0	-0.030	-0.006	59.080	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	353	GLY	0	0.042	0.030	62.360	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	354	SER	0	0.035	-0.004	64.675	-0.072	-0.072	0.000	0.000	0.000	0.000
279	A	355	GLU	-1	-0.849	-0.940	63.409	-5.043	-5.043	0.000	0.000	0.000	0.000
280	A	356	GLY	0	0.025	0.011	60.633	-0.080	-0.080	0.000	0.000	0.000	0.000
281	A	357	VAL	0	0.024	0.000	60.548	-0.083	-0.083	0.000	0.000	0.000	0.000
282	A	358	ASP	-1	-0.800	-0.857	62.608	-5.087	-5.087	0.000	0.000	0.000	0.000
283	A	359	LEU	0	0.003	0.005	56.076	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	360	LEU	0	0.005	0.005	57.403	-0.067	-0.067	0.000	0.000	0.000	0.000
285	A	361	TRP	0	0.002	-0.001	58.534	-0.072	-0.072	0.000	0.000	0.000	0.000
286	A	362	ARG	1	0.849	0.904	59.135	5.167	5.167	0.000	0.000	0.000	0.000
287	A	363	THR	0	-0.047	-0.040	54.272	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	364	LEU	0	-0.013	-0.004	54.864	-0.091	-0.091	0.000	0.000	0.000	0.000
289	A	365	GLN	0	-0.001	0.008	57.466	0.140	0.140	0.000	0.000	0.000	0.000
290	A	366	LEU	0	0.015	0.009	57.433	-0.118	-0.118	0.000	0.000	0.000	0.000
291	A	367	ASP	-1	-0.753	-0.889	57.189	-5.596	-5.596	0.000	0.000	0.000	0.000
292	A	368	PRO	0	-0.009	-0.011	53.294	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	369	LYS	1	0.851	0.928	55.036	5.378	5.378	0.000	0.000	0.000	0.000
294	A	370	LYS	1	0.849	0.938	57.007	5.220	5.220	0.000	0.000	0.000	0.000
295	A	371	ARG	1	0.684	0.806	52.203	6.040	6.040	0.000	0.000	0.000	0.000
296	A	372	ILE	0	-0.037	-0.002	54.808	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	373	THR	0	0.015	-0.032	51.943	-0.165	-0.165	0.000	0.000	0.000	0.000
298	A	374	ALA	0	0.048	0.006	48.840	0.063	0.063	0.000	0.000	0.000	0.000
299	A	375	ARG	1	0.814	0.879	49.287	6.466	6.466	0.000	0.000	0.000	0.000
300	A	376	GLU	-1	-0.776	-0.867	52.389	-5.698	-5.698	0.000	0.000	0.000	0.000
301	A	377	MET	0	-0.049	-0.020	52.494	0.064	0.064	0.000	0.000	0.000	0.000
302	A	378	LEU	0	-0.033	-0.008	49.359	0.047	0.047	0.000	0.000	0.000	0.000
303	A	379	GLU	-1	-0.956	-0.977	53.987	-5.761	-5.761	0.000	0.000	0.000	0.000
304	A	380	HIS	0	-0.037	-0.005	57.321	0.078	0.078	0.000	0.000	0.000	0.000
305	A	381	ARG	1	0.964	0.976	59.369	4.919	4.919	0.000	0.000	0.000	0.000
306	A	382	TRP	0	-0.006	0.007	55.738	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	383	TRP	0	-0.051	-0.044	53.640	0.011	0.011	0.000	0.000	0.000	0.000
308	A	384	ARG	1	0.880	0.931	58.651	5.370	5.370	0.000	0.000	0.000	0.000
309	A	385	THR	0	-0.021	0.005	61.711	0.110	0.110	0.000	0.000	0.000	0.000
310	A	386	ASP	-1	-0.904	-0.936	62.746	-5.070	-5.070	0.000	0.000	0.000	0.000
311	A	387	PRO	0	-0.002	-0.015	62.142	0.029	0.029	0.000	0.000	0.000	0.000
312	A	388	LYS	1	0.987	0.983	59.768	5.128	5.128	0.000	0.000	0.000	0.000
313	A	389	PRO	0	-0.019	-0.001	54.925	0.023	0.023	0.000	0.000	0.000	0.000
314	A	390	THR	0	-0.044	-0.046	54.646	0.052	0.052	0.000	0.000	0.000	0.000
315	A	391	ARG	1	0.790	0.875	52.512	5.979	5.979	0.000	0.000	0.000	0.000
316	A	392	LYS	1	0.865	0.905	45.054	7.167	7.167	0.000	0.000	0.000	0.000
317	A	393	GLU	-1	-0.842	-0.936	48.683	-6.618	-6.618	0.000	0.000	0.000	0.000
318	A	394	ASP	-1	-0.839	-0.890	50.519	-5.894	-5.894	0.000	0.000	0.000	0.000
319	A	395	LEU	0	-0.070	-0.004	49.522	0.077	0.077	0.000	0.000	0.000	0.000
320	A	396	PRO	0	0.004	-0.002	51.404	-0.088	-0.088	0.000	0.000	0.000	0.000
321	A	397	LYS	1	0.828	0.919	47.546	6.411	6.411	0.000	0.000	0.000	0.000
322	A	398	LYS	1	0.882	0.936	42.734	7.278	7.278	0.000	0.000	0.000	0.000
323	A	399	SER	-1	-0.857	-0.903	47.079	-6.615	-6.615	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:77:THR)