FMO DATABASE

FMODB ID: 9RLJ2

Calculation Name: 2H6S-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2H6S

Chain ID: A

ChEMBL ID:

UniProt ID: P0CY29

Base Structure: X-ray

Registration Date: 2025-10-05

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	338
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4989760.848257
FMO2-HF: Nuclear repulsion	4862260.439222
FMO2-HF: Total energy	-127500.409035
FMO2-MP2: Total energy	-127876.820178

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:1:GLN)

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

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.
-272.812	-265.382	11.579	-6.658	-12.35	-0.063

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.894

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	3	VAL	0	-0.008	0.000	3.830	-0.790	0.686	-0.020	-0.661	-0.794	-0.001
146	A	148	GLY	0	-0.010	0.001	4.556	-1.201	-1.011	-0.001	-0.018	-0.171	0.000
147	A	149	ILE	0	-0.041	-0.016	2.685	-15.058	-12.356	0.495	-1.391	-1.807	-0.016
148	A	150	ILE	0	-0.084	-0.048	2.143	-32.284	-29.568	6.772	-5.151	-4.337	-0.051
149	A	151	SER	0	-0.023	-0.017	2.256	5.733	7.666	3.906	-1.151	-4.688	0.001
150	A	152	LYS	1	0.779	0.863	3.108	28.460	26.717	0.429	1.780	-0.466	0.004
170	A	172	GLY	0	0.061	0.016	4.190	-7.471	-7.412	-0.001	-0.023	-0.035	0.000
171	A	173	GLY	0	-0.004	-0.008	4.784	-6.615	-6.616	-0.001	-0.011	0.014	0.000
336	A	340	ALA	0	-0.014	-0.024	4.024	-2.662	-2.564	0.000	-0.032	-0.066	0.000
4	A	4	PRO	0	-0.012	0.007	6.691	3.741	3.741	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.012	-0.008	9.600	0.419	0.419	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.933	0.974	12.915	16.651	16.651	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.001	0.029	16.412	0.122	0.122	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.015	-0.010	18.925	0.382	0.382	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.006	0.000	22.173	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.805	-0.892	24.998	-12.036	-12.036	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.097	-0.057	27.521	0.521	0.521	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.037	-0.022	29.543	0.240	0.240	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.052	0.062	25.347	-0.127	-0.127	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.030	0.009	21.148	0.058	0.058	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.042	0.047	21.030	-0.398	-0.398	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.057	-0.062	16.587	-0.836	-0.836	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.904	-0.924	18.492	-14.923	-14.923	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.049	-0.022	16.092	-1.606	-1.606	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.133	-0.067	16.468	0.810	0.810	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.034	0.018	17.760	-0.936	-0.936	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.036	0.017	19.338	0.747	0.747	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.100	-0.049	20.718	-0.174	-0.174	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.008	0.011	22.572	-0.518	-0.518	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.899	0.942	17.282	17.748	17.748	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.029	0.011	21.247	0.131	0.131	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.911	0.954	21.177	13.530	13.530	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.028	0.020	21.853	0.550	0.550	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.004	-0.005	21.274	-0.846	-0.846	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.010	-0.002	19.299	0.545	0.545	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.058	0.031	20.543	-0.801	-0.801	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.049	-0.028	16.128	-0.616	-0.616	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.760	-0.839	19.125	-12.959	-12.959	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.028	-0.035	17.503	-0.456	-0.456	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.032	0.025	20.022	0.110	0.110	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.057	-0.046	22.349	0.353	0.353	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.002	-0.024	19.760	-0.774	-0.774	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.736	-0.834	20.023	-13.207	-13.207	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.023	0.006	17.602	-0.236	-0.236	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.024	-0.001	20.820	0.339	0.339	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.001	-0.002	22.381	-0.286	-0.286	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.037	0.029	25.183	0.299	0.299	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.735	-0.901	28.324	-10.024	-10.024	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.056	-0.046	30.477	0.151	0.151	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.122	-0.058	32.340	0.220	0.220	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.043	0.000	32.418	0.292	0.292	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.057	-0.040	34.659	0.204	0.204	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.052	0.003	32.565	-0.375	-0.375	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.028	-0.030	36.401	0.349	0.349	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.016	0.020	39.208	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.032	-0.002	41.308	0.169	0.169	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.040	-0.028	44.590	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.029	-0.010	47.015	0.060	0.060	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.001	0.011	40.046	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.815	-0.914	38.726	-8.084	-8.084	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.043	-0.032	39.887	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.055	-0.047	37.337	-0.156	-0.156	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.036	0.022	34.494	-0.162	-0.162	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.865	0.933	31.544	8.409	8.409	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.066	-0.028	31.525	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.862	-0.910	26.323	-11.564	-11.564	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.032	-0.016	26.004	-0.604	-0.604	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.010	-0.012	27.510	0.203	0.203	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.038	-0.035	24.095	-0.245	-0.245	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.024	0.014	26.852	0.491	0.491	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.059	0.061	27.590	-0.141	-0.141	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.040	-0.032	28.646	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.093	-0.056	29.363	0.196	0.196	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.043	-0.041	23.982	-0.297	-0.297	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.012	-0.020	25.573	0.129	0.129	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.096	-0.086	22.126	0.194	0.194	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.019	0.019	23.719	-0.228	-0.228	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.024	-0.011	24.752	0.065	0.065	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.042	0.024	26.094	-0.260	-0.260	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.024	-0.023	23.823	0.016	0.016	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.072	-0.037	28.363	0.081	0.081	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.024	0.026	29.216	0.331	0.331	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.018	0.009	30.685	-0.205	-0.205	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.007	-0.005	26.912	-0.201	-0.201	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.000	-0.023	30.454	0.346	0.346	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.016	0.014	28.549	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.911	-0.960	32.160	-8.025	-8.025	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.022	-0.021	29.993	-0.407	-0.407	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.005	-0.006	34.899	0.235	0.235	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.855	-0.899	37.298	-8.271	-8.271	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.029	-0.008	39.014	0.228	0.228	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.081	-0.042	36.744	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.016	-0.006	34.913	-0.137	-0.137	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.015	0.003	30.443	-0.127	-0.127	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.004	-0.012	32.420	0.056	0.056	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.037	0.017	31.952	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.085	-0.031	30.580	0.227	0.227	0.000	0.000	0.000	0.000
92	A	94	TRP	0	0.017	0.020	22.882	-0.535	-0.535	0.000	0.000	0.000	0.000
93	A	95	TYR	0	-0.009	-0.015	25.176	0.422	0.422	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.919	0.973	20.075	13.493	13.493	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.669	-0.757	20.221	-13.286	-13.286	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.060	-0.043	15.317	-0.653	-0.653	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.036	0.032	14.724	0.734	0.734	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.010	-0.003	12.991	-1.719	-1.719	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.076	0.037	9.724	1.588	1.588	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.055	0.027	10.371	-1.995	-1.995	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.073	-0.028	9.389	-2.476	-2.476	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.045	-0.010	6.047	-0.764	-0.764	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.059	-0.047	9.468	3.472	3.472	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.030	0.036	9.696	-1.955	-1.955	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.033	-0.030	12.102	2.156	2.156	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.860	0.912	15.146	13.339	13.339	0.000	0.000	0.000	0.000
107	A	109	GLN	0	0.028	0.029	14.878	-0.724	-0.724	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.028	-0.021	17.061	0.525	0.525	0.000	0.000	0.000	0.000
109	A	111	PHE	0	0.009	0.011	19.662	-0.707	-0.707	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.039	0.019	22.127	0.473	0.473	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.884	-0.954	25.471	-10.973	-10.973	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.024	-0.007	27.834	0.368	0.368	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.045	0.008	30.335	0.043	0.043	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.008	0.005	33.818	0.294	0.294	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.031	0.017	31.148	-0.195	-0.195	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.029	0.018	34.074	0.108	0.108	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.006	0.012	28.771	0.046	0.046	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.866	-0.948	30.154	-9.874	-9.874	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.074	-0.046	25.106	0.078	0.078	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.016	0.002	24.386	0.099	0.099	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.004	0.007	22.652	-0.247	-0.247	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.016	-0.024	14.890	-0.303	-0.303	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.050	0.034	18.832	-0.442	-0.442	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.106	-0.067	14.570	-0.958	-0.958	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.080	0.047	15.876	-0.857	-0.857	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.039	-0.034	17.287	-0.700	-0.700	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.807	0.918	18.597	13.005	13.005	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.054	-0.049	20.146	0.075	0.075	0.000	0.000	0.000	0.000
129	A	131	HIS	0	-0.047	-0.061	22.761	0.473	0.473	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.873	-0.920	25.593	-10.459	-10.459	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.056	-0.028	27.551	0.185	0.185	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.947	-0.985	26.719	-9.824	-9.824	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.023	-0.004	26.789	-0.127	-0.127	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.031	-0.007	22.362	-0.493	-0.493	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.101	-0.089	19.074	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.865	-0.933	14.744	-17.650	-17.650	0.000	0.000	0.000	0.000
137	A	139	ASN	0	0.022	0.009	16.000	-0.771	-0.771	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.020	0.009	12.307	-1.074	-1.074	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.004	0.007	10.742	-2.206	-2.206	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.036	0.034	9.995	-2.041	-2.041	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.018	-0.041	10.434	-1.093	-1.093	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.031	-0.019	7.146	-1.554	-1.554	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.807	0.911	5.998	18.928	18.928	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.067	-0.035	6.912	-0.473	-0.473	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.037	-0.018	8.304	0.149	0.149	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.004	-0.006	6.545	-4.109	-4.109	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.039	0.031	8.070	2.191	2.191	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.018	-0.043	8.332	-4.366	-4.366	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.015	-0.021	10.568	2.918	2.918	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.009	-0.001	12.752	-1.034	-1.034	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.007	-0.002	16.091	1.063	1.063	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.086	0.038	18.337	-0.367	-0.367	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.071	-0.040	21.380	0.699	0.699	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.022	0.002	22.765	0.405	0.405	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.869	0.928	26.595	9.450	9.450	0.000	0.000	0.000	0.000
161	A	163	GLN	0	0.002	-0.004	29.058	-0.208	-0.208	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.051	-0.006	24.678	0.057	0.057	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.023	0.001	24.584	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	SER	0	0.009	0.001	20.193	-0.146	-0.146	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.006	0.018	19.561	0.265	0.265	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.104	-0.059	12.733	-0.331	-0.331	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.072	0.057	12.268	0.422	0.422	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.076	-0.044	7.703	-1.364	-1.364	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.090	0.050	7.390	0.117	0.117	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.023	0.048	7.364	3.962	3.962	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.753	-0.849	10.774	-22.697	-22.697	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.012	-0.001	12.174	2.708	2.708	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.066	-0.018	15.256	1.308	1.308	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.780	0.873	15.503	20.389	20.389	0.000	0.000	0.000	0.000
177	A	179	TYR	0	0.009	0.005	15.910	0.921	0.921	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.088	-0.045	20.745	0.292	0.292	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.002	-0.002	23.747	0.070	0.070	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.036	-0.023	22.458	-0.567	-0.567	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.020	0.015	15.338	0.250	0.250	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.040	-0.018	19.621	-0.223	-0.223	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.092	0.065	18.060	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.058	-0.030	19.706	1.022	1.022	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.029	0.019	20.545	-0.553	-0.553	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.001	0.001	18.723	0.336	0.336	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.120	-0.083	21.848	0.021	0.021	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.006	0.005	23.653	0.396	0.396	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.794	-0.871	21.508	-12.169	-12.169	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.050	-0.023	21.577	-0.276	-0.276	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.779	-0.854	22.822	-11.157	-11.157	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.014	-0.007	17.465	-0.153	-0.153	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.696	0.799	21.316	10.810	10.810	0.000	0.000	0.000	0.000
194	A	196	ILE	0	0.003	0.008	22.171	-0.243	-0.243	0.000	0.000	0.000	0.000
195	A	197	HIS	1	0.816	0.915	24.948	9.992	9.992	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.046	-0.018	28.399	-0.149	-0.149	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.030	-0.021	30.427	0.485	0.485	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.042	-0.036	33.460	0.366	0.366	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.064	0.036	33.614	-0.306	-0.306	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.819	0.910	35.699	8.644	8.644	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.094	0.038	37.230	-0.216	-0.216	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.048	0.030	39.844	0.197	0.197	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.041	-0.018	41.972	0.195	0.195	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.010	-0.001	43.104	0.037	0.037	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.034	-0.034	40.055	-0.301	-0.301	0.000	0.000	0.000	0.000
206	A	208	ILE	0	0.036	0.041	38.789	0.142	0.142	0.000	0.000	0.000	0.000
207	A	209	ASN	0	-0.033	-0.030	38.211	-0.400	-0.400	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.013	-0.015	34.749	0.130	0.130	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.908	-0.966	34.463	-8.606	-8.606	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.009	0.013	32.690	0.037	0.037	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.789	-0.869	28.343	-10.451	-10.451	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.021	-0.008	26.972	0.065	0.065	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.024	0.021	23.503	-0.456	-0.456	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.021	-0.015	21.754	0.237	0.237	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.769	-0.848	21.714	-13.153	-13.153	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.033	-0.054	20.601	0.231	0.231	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.001	0.014	22.859	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	221	THR	0	-0.077	-0.049	24.904	0.690	0.690	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.009	-0.017	27.673	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	223	ILE	0	-0.063	-0.039	29.685	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.039	-0.020	30.804	-0.254	-0.254	0.000	0.000	0.000	0.000
222	A	225	TYR	0	0.010	0.004	32.042	0.469	0.469	0.000	0.000	0.000	0.000
223	A	226	LEU	0	-0.012	-0.001	32.389	-0.234	-0.234	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.126	0.071	35.353	0.100	0.100	0.000	0.000	0.000	0.000
225	A	228	GLN	0	0.007	-0.016	37.879	0.013	0.013	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.004	0.014	41.581	0.040	0.040	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.041	-0.008	36.694	0.080	0.080	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.008	-0.002	38.693	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	232	ASP	-1	-0.797	-0.898	39.920	-7.054	-7.054	0.000	0.000	0.000	0.000
230	A	233	GLN	0	-0.095	-0.062	41.819	0.131	0.131	0.000	0.000	0.000	0.000
231	A	234	VAL	0	-0.012	-0.002	37.391	0.055	0.055	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.027	0.017	40.655	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.024	-0.005	42.799	0.134	0.134	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.054	-0.027	42.193	0.092	0.092	0.000	0.000	0.000	0.000
235	A	238	PHE	0	-0.032	-0.029	36.893	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.071	-0.034	43.190	0.148	0.148	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.024	0.031	45.336	0.081	0.081	0.000	0.000	0.000	0.000
238	A	241	GLN	0	-0.080	-0.049	46.065	0.247	0.247	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.851	-0.919	48.244	-6.665	-6.665	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.060	-0.016	47.494	0.219	0.219	0.000	0.000	0.000	0.000
241	A	244	TYR	0	-0.005	-0.003	48.106	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.768	-0.883	45.489	-6.952	-6.952	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.061	-0.036	48.698	0.147	0.147	0.000	0.000	0.000	0.000
244	A	247	ASN	0	-0.089	-0.047	46.994	0.045	0.045	0.000	0.000	0.000	0.000
245	A	248	GLY	0	-0.006	0.006	49.487	0.092	0.092	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.047	-0.024	44.120	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.013	-0.004	45.377	0.060	0.060	0.000	0.000	0.000	0.000
248	A	251	PHE	0	-0.026	-0.010	42.850	-0.213	-0.213	0.000	0.000	0.000	0.000
249	A	252	TYR	0	-0.012	-0.037	43.010	0.095	0.095	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.008	-0.002	44.248	-0.140	-0.140	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.011	-0.007	41.963	0.037	0.037	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.804	-0.901	45.470	-6.917	-6.917	0.000	0.000	0.000	0.000
253	A	256	CYS	0	-0.022	-0.016	42.196	-0.257	-0.257	0.000	0.000	0.000	0.000
254	A	257	ASN	0	-0.081	-0.036	42.299	-0.309	-0.309	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.008	0.007	39.560	0.040	0.040	0.000	0.000	0.000	0.000
256	A	259	SER	0	-0.048	-0.016	40.087	-0.210	-0.210	0.000	0.000	0.000	0.000
257	A	260	GLY	0	-0.013	-0.011	39.111	0.053	0.053	0.000	0.000	0.000	0.000
258	A	261	SER	0	-0.076	-0.054	34.327	-0.088	-0.088	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.013	0.021	34.201	0.283	0.283	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.847	-0.877	32.656	-9.643	-9.643	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.066	0.028	29.522	0.272	0.272	0.000	0.000	0.000	0.000
262	A	265	ALA	0	-0.048	-0.027	29.999	-0.295	-0.295	0.000	0.000	0.000	0.000
263	A	266	PHE	0	0.077	0.028	26.993	0.212	0.212	0.000	0.000	0.000	0.000
264	A	267	ASP	-1	-0.797	-0.891	26.924	-10.149	-10.149	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.832	0.890	22.743	12.494	12.494	0.000	0.000	0.000	0.000
266	A	269	ASN	0	-0.053	-0.032	27.546	0.120	0.120	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.010	0.021	25.212	0.009	0.009	0.000	0.000	0.000	0.000
268	A	271	LYS	1	0.847	0.911	27.065	9.849	9.849	0.000	0.000	0.000	0.000
269	A	272	ILE	0	0.003	0.018	23.876	-0.374	-0.374	0.000	0.000	0.000	0.000
270	A	273	SER	0	-0.063	-0.050	27.987	0.345	0.345	0.000	0.000	0.000	0.000
271	A	274	VAL	0	0.027	0.023	29.185	-0.301	-0.301	0.000	0.000	0.000	0.000
272	A	275	PRO	0	-0.007	-0.009	30.812	0.408	0.408	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.042	0.019	33.990	-0.063	-0.063	0.000	0.000	0.000	0.000
274	A	277	SER	0	0.043	0.025	36.275	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.765	-0.863	29.969	-10.704	-10.704	0.000	0.000	0.000	0.000
276	A	279	PHE	0	0.001	0.007	32.311	-0.095	-0.095	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.023	-0.001	36.410	0.313	0.313	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.053	0.022	36.999	-0.349	-0.349	0.000	0.000	0.000	0.000
279	A	282	PRO	0	0.034	0.013	38.965	0.197	0.197	0.000	0.000	0.000	0.000
280	A	283	LEU	0	0.018	0.030	41.910	-0.097	-0.097	0.000	0.000	0.000	0.000
281	A	284	TYR	0	-0.011	-0.014	41.632	-0.050	-0.050	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.048	-0.045	46.904	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.892	-0.946	49.334	-6.533	-6.533	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.941	-0.942	51.019	-6.080	-6.080	0.000	0.000	0.000	0.000
285	A	288	GLY	0	-0.006	-0.004	48.342	0.026	0.026	0.000	0.000	0.000	0.000
286	A	289	GLN	0	-0.084	-0.036	48.297	-0.114	-0.114	0.000	0.000	0.000	0.000
287	A	290	VAL	0	-0.014	-0.012	45.481	-0.084	-0.084	0.000	0.000	0.000	0.000
288	A	291	TYR	0	-0.045	-0.026	47.413	0.232	0.232	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.921	-0.954	47.876	-6.434	-6.434	0.000	0.000	0.000	0.000
290	A	293	GLN	0	-0.062	-0.030	47.733	-0.132	-0.132	0.000	0.000	0.000	0.000
291	A	295	GLN	0	-0.001	-0.007	40.214	0.076	0.076	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.026	-0.018	39.047	-0.193	-0.193	0.000	0.000	0.000	0.000
293	A	297	LEU	0	-0.040	-0.015	34.453	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	298	PHE	0	0.012	-0.019	35.031	-0.341	-0.341	0.000	0.000	0.000	0.000
295	A	299	GLY	0	0.043	0.035	36.376	0.257	0.257	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.007	-0.014	37.283	-0.164	-0.164	0.000	0.000	0.000	0.000
297	A	301	SER	0	0.012	-0.009	34.487	0.046	0.046	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.883	-0.945	35.232	-8.185	-8.185	0.000	0.000	0.000	0.000
299	A	303	TYR	0	-0.011	0.004	30.977	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	304	ASN	0	-0.034	-0.020	30.472	-0.291	-0.291	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.066	0.042	27.392	-0.318	-0.318	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.046	-0.025	26.508	0.380	0.380	0.000	0.000	0.000	0.000
303	A	307	GLY	0	0.122	0.062	26.094	-0.475	-0.475	0.000	0.000	0.000	0.000
304	A	308	ASP	-1	-0.815	-0.941	24.861	-12.778	-12.778	0.000	0.000	0.000	0.000
305	A	309	ASN	0	-0.095	-0.055	26.579	-0.395	-0.395	0.000	0.000	0.000	0.000
306	A	310	PHE	0	-0.004	0.000	24.419	0.158	0.158	0.000	0.000	0.000	0.000
307	A	311	LEU	0	-0.005	-0.004	22.074	-0.238	-0.238	0.000	0.000	0.000	0.000
308	A	312	ARG	1	0.847	0.894	23.384	11.035	11.035	0.000	0.000	0.000	0.000
309	A	313	SER	0	-0.019	0.004	25.154	0.064	0.064	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.007	-0.007	22.302	0.168	0.168	0.000	0.000	0.000	0.000
311	A	315	TYR	0	-0.047	-0.014	13.905	-0.984	-0.984	0.000	0.000	0.000	0.000
312	A	316	ILE	0	0.032	0.015	17.536	0.424	0.424	0.000	0.000	0.000	0.000
313	A	317	VAL	0	-0.028	-0.016	11.994	-1.311	-1.311	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.021	-0.002	13.750	1.132	1.132	0.000	0.000	0.000	0.000
315	A	319	ASP	-1	-0.809	-0.922	11.860	-24.295	-24.295	0.000	0.000	0.000	0.000
316	A	320	LEU	0	0.001	-0.002	12.533	1.285	1.285	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.802	-0.874	9.717	-22.536	-22.536	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.877	-0.935	13.180	-18.437	-18.437	0.000	0.000	0.000	0.000
319	A	323	ASN	0	-0.054	-0.002	15.313	1.069	1.069	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.933	-0.966	16.289	-14.556	-14.556	0.000	0.000	0.000	0.000
321	A	325	ILE	0	0.038	0.013	16.271	-1.006	-1.006	0.000	0.000	0.000	0.000
322	A	326	SER	0	-0.064	-0.028	16.305	0.821	0.821	0.000	0.000	0.000	0.000
323	A	327	LEU	0	0.013	0.007	18.211	-0.441	-0.441	0.000	0.000	0.000	0.000
324	A	328	ALA	0	0.008	0.005	20.426	0.178	0.178	0.000	0.000	0.000	0.000
325	A	329	GLN	0	0.049	0.030	22.037	-0.071	-0.071	0.000	0.000	0.000	0.000
326	A	330	VAL	0	-0.013	0.010	21.773	-0.429	-0.429	0.000	0.000	0.000	0.000
327	A	331	LYS	1	0.901	0.949	21.770	14.880	14.880	0.000	0.000	0.000	0.000
328	A	332	TYR	0	-0.008	-0.025	22.194	-0.436	-0.436	0.000	0.000	0.000	0.000
329	A	333	THR	0	-0.044	-0.025	20.065	0.419	0.419	0.000	0.000	0.000	0.000
330	A	334	THR	0	0.026	0.011	20.130	-0.566	-0.566	0.000	0.000	0.000	0.000
331	A	335	ALA	0	-0.026	0.001	18.524	-0.882	-0.882	0.000	0.000	0.000	0.000
332	A	336	SER	0	-0.029	-0.048	13.460	-0.741	-0.741	0.000	0.000	0.000	0.000
333	A	337	ASN	0	-0.047	-0.031	13.109	-0.763	-0.763	0.000	0.000	0.000	0.000
334	A	338	ILE	0	-0.004	0.006	7.279	0.712	0.712	0.000	0.000	0.000	0.000
335	A	339	ALA	0	-0.003	0.015	8.177	-1.789	-1.789	0.000	0.000	0.000	0.000
337	A	341	LEU	0	-0.011	0.001	5.639	5.628	5.628	0.000	0.000	0.000	0.000
338	A	342	THR	-1	-0.867	-0.913	5.304	-31.348	-31.348	0.000	0.000	0.000	0.000

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