FMO DATABASE

FMODB ID: N85QQ

Calculation Name: 7ANH-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7ANH

Chain ID: A

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	353
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5784834.860568
FMO2-HF: Nuclear repulsion	5643093.703038
FMO2-HF: Total energy	-141741.15753
FMO2-MP2: Total energy	-142155.111556

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:GLY)

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

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.
-50.112	-46.711	5.928	-5.459	-3.866	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.934

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	GLN	0	0.070	0.039	3.831	-6.472	-5.808	-0.006	-0.239	-0.418	0.000
60	A	60	TYR	0	-0.016	-0.009	4.331	-3.639	-3.572	-0.001	-0.051	-0.014	0.000
103	A	103	LYS	1	0.769	0.871	4.434	47.427	47.489	-0.001	-0.005	-0.055	0.000
257	A	257	ASN	0	-0.072	-0.045	1.961	-28.683	-27.282	5.570	-4.956	-2.014	-0.033
258	A	258	ASN	0	-0.078	-0.040	2.931	-19.202	-17.995	0.366	-0.208	-1.365	-0.015
4	A	4	LYS	1	0.852	0.919	6.665	35.805	35.805	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.853	-0.940	9.579	-26.792	-26.792	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.006	-0.004	7.815	-0.641	-0.641	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.780	0.890	9.828	18.361	18.361	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.015	0.004	8.136	-0.875	-0.875	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.003	-0.007	11.479	2.115	2.115	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.020	-0.008	13.773	-0.599	-0.599	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.037	0.024	15.786	1.266	1.266	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.047	0.005	18.574	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.020	-0.005	19.271	-0.250	-0.250	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.010	0.006	20.189	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.009	0.022	22.686	0.542	0.542	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.000	0.008	22.236	-0.469	-0.469	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.041	0.018	17.559	-0.298	-0.298	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.037	0.023	17.638	-0.809	-0.809	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.006	-0.019	17.986	-0.597	-0.597	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.003	0.000	18.736	-0.281	-0.281	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.016	0.002	12.718	-0.676	-0.676	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.003	-0.002	14.355	-1.059	-1.059	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.029	-0.001	16.491	-0.333	-0.333	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.779	-0.882	12.550	-20.510	-20.510	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.007	-0.004	9.796	-1.337	-1.337	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.943	0.975	12.430	15.147	15.147	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.050	-0.020	14.685	0.064	0.064	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.045	-0.027	9.026	-2.570	-2.570	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.010	0.008	10.205	-2.444	-2.444	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.048	-0.042	4.844	1.974	1.974	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.875	0.934	11.461	21.289	21.289	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.035	-0.007	12.856	2.696	2.696	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.016	-0.006	12.491	-1.134	-1.134	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.031	0.013	15.240	1.323	1.323	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.008	-0.014	16.898	-0.614	-0.614	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.899	0.956	19.664	14.152	14.152	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.056	-0.053	23.211	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.041	-0.029	26.164	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.011	-0.016	28.148	0.149	0.149	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.854	-0.887	26.505	-11.819	-11.819	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.040	-0.022	22.763	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.756	-0.859	26.594	-10.648	-10.648	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.005	-0.015	22.125	-0.104	-0.104	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.045	-0.026	25.649	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.019	0.012	28.516	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.060	0.022	27.292	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.944	0.984	27.100	9.361	9.361	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.012	0.011	27.946	-0.228	-0.228	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.007	-0.001	22.078	-0.444	-0.444	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.016	0.013	23.177	-0.639	-0.639	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.883	-0.956	24.357	-11.304	-11.304	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.065	-0.032	18.548	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.019	-0.009	16.097	-0.544	-0.544	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.862	-0.922	20.374	-14.461	-14.461	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.910	0.956	22.665	11.414	11.414	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.854	-0.912	18.977	-15.529	-15.529	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.782	0.893	17.163	14.325	14.325	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.014	0.000	13.675	-0.904	-0.904	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.769	-0.860	9.295	-32.903	-32.903	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.012	0.004	9.628	2.516	2.516	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.005	0.004	9.706	-1.183	-1.183	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.002	-0.007	12.979	1.212	1.212	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.035	0.006	16.473	0.215	0.215	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.072	-0.026	18.518	0.824	0.824	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.025	0.011	21.703	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.903	0.981	24.624	9.896	9.896	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.058	0.028	26.956	0.102	0.102	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.004	-0.015	28.998	0.233	0.233	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.019	0.010	31.710	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.048	0.023	34.139	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.051	0.027	36.347	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.015	0.001	34.686	0.097	0.097	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.018	-0.022	31.785	-0.143	-0.143	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.041	0.012	35.052	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.011	0.002	38.646	0.257	0.257	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.026	-0.011	35.918	0.053	0.053	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.846	0.917	35.789	7.878	7.878	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.050	0.029	35.624	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.862	-0.935	33.935	-8.957	-8.957	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.019	-0.027	31.261	-0.356	-0.356	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.004	0.030	30.316	-0.346	-0.346	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.029	0.012	30.105	-0.351	-0.351	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.011	-0.014	29.668	-0.484	-0.484	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.065	-0.047	26.093	-0.732	-0.732	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.085	0.047	25.448	-0.443	-0.443	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.017	0.013	26.281	-0.276	-0.276	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.031	-0.012	22.232	-0.373	-0.373	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.837	-0.945	21.439	-13.724	-13.724	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.011	-0.009	21.558	-0.538	-0.538	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.052	-0.038	23.142	-0.206	-0.206	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.009	-0.010	17.536	-0.417	-0.417	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.011	0.013	17.564	-0.911	-0.911	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.070	0.056	18.583	-1.003	-1.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.023	-0.030	20.442	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.015	0.005	14.794	-0.483	-0.483	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.005	0.004	15.691	-0.924	-0.924	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.012	0.003	17.536	-0.308	-0.308	0.000	0.000	0.000	0.000
99	A	99	HIS	0	-0.017	-0.002	17.927	-0.292	-0.292	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.835	0.922	14.543	17.715	17.715	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.021	0.007	11.247	-1.445	-1.445	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.848	0.915	6.391	35.257	35.257	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.007	-0.001	8.499	0.799	0.799	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.011	0.011	10.097	-0.592	-0.592	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.021	-0.013	11.864	1.047	1.047	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.027	-0.008	14.758	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.041	0.028	17.683	0.912	0.912	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.031	-0.032	20.964	0.114	0.114	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.007	-0.022	22.775	0.310	0.310	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.073	-0.034	25.000	0.489	0.489	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.031	0.017	23.722	0.351	0.351	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.026	-0.011	22.578	0.132	0.132	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.025	0.006	28.831	0.203	0.203	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.849	0.911	32.656	8.020	8.020	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.049	-0.032	34.899	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.026	0.029	31.410	0.119	0.119	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.026	0.007	33.500	0.032	0.032	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.041	0.005	31.381	-0.319	-0.319	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.016	-0.006	27.754	0.267	0.267	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.014	-0.034	27.471	0.052	0.052	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.005	-0.007	24.472	-0.503	-0.503	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.797	-0.918	19.448	-14.920	-14.920	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.833	-0.910	23.172	-13.038	-13.038	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.013	0.011	26.022	0.201	0.201	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.011	0.002	23.326	0.343	0.343	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.008	-0.006	27.425	0.142	0.142	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.047	-0.024	30.597	0.403	0.403	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.017	-0.008	32.730	0.307	0.307	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.821	-0.894	34.038	-8.671	-8.671	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.011	0.006	30.569	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.756	-0.857	34.127	-7.934	-7.934	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.028	0.020	35.595	-0.143	-0.143	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.079	-0.072	37.014	-0.137	-0.137	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.037	0.005	31.213	0.163	0.163	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.866	0.950	32.262	8.198	8.198	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.010	-0.003	32.595	-0.201	-0.201	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.022	0.011	25.250	-0.392	-0.392	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.004	-0.001	28.011	-0.442	-0.442	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.048	0.021	27.865	-0.330	-0.330	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.014	0.011	27.285	-0.229	-0.229	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.854	0.939	21.585	13.149	13.149	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.022	0.007	23.259	-0.593	-0.593	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.011	24.460	-0.184	-0.184	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.045	0.021	21.881	-0.323	-0.323	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.044	-0.035	19.662	-0.907	-0.907	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.032	0.031	20.109	-0.658	-0.658	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.005	0.004	21.123	-0.104	-0.104	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.066	-0.033	16.193	-0.654	-0.654	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.781	-0.857	17.616	-15.547	-15.547	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.017	-0.011	19.301	0.099	0.099	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.065	-0.052	18.049	0.275	0.275	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.014	0.002	14.342	-0.815	-0.815	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.013	-0.002	16.792	-0.430	-0.430	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.051	-0.014	19.858	0.555	0.555	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.026	-0.027	18.265	0.253	0.253	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.060	-0.017	13.340	-0.682	-0.682	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.002	-0.001	13.257	-1.098	-1.098	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.029	-0.032	6.863	2.846	2.846	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.019	-0.030	10.174	-2.196	-2.196	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.053	0.041	9.334	1.404	1.404	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.037	0.021	12.443	0.441	0.441	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.002	-0.001	13.657	-0.077	-0.077	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.022	-0.011	16.472	0.457	0.457	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.010	0.006	18.202	0.339	0.339	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.010	-0.020	20.389	0.783	0.783	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.061	-0.034	23.621	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.008	0.003	21.190	-0.203	-0.203	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.009	0.015	24.824	0.562	0.562	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.028	-0.019	24.622	-0.733	-0.733	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.030	0.016	26.154	0.387	0.387	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.009	0.005	25.984	0.445	0.445	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.846	-0.918	28.653	-10.790	-10.790	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.925	0.957	30.753	9.501	9.501	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.091	0.025	32.874	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.848	-0.921	37.272	-7.430	-7.430	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.020	0.013	39.722	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.776	-0.852	42.301	-6.754	-6.754	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.850	0.929	37.317	7.721	7.721	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.015	-0.017	35.936	-0.198	-0.198	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.007	0.004	29.978	0.281	0.281	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.021	-0.005	33.810	0.079	0.079	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.034	0.030	30.487	0.151	0.151	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.017	0.003	32.593	0.178	0.178	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.042	0.028	35.263	0.193	0.193	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.004	-0.003	38.297	0.202	0.202	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.010	-0.007	34.782	0.158	0.158	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.841	0.912	38.530	7.636	7.636	0.000	0.000	0.000	0.000
189	A	189	LYS	0	-0.017	-0.008	40.624	0.169	0.169	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.021	0.014	41.551	0.259	0.259	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.009	0.031	41.308	0.088	0.088	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.002	-0.004	43.323	0.161	0.161	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.038	0.020	46.286	0.174	0.174	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.792	0.895	42.632	7.485	7.485	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.004	0.000	45.676	0.151	0.151	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.030	0.001	49.112	0.184	0.184	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.107	-0.063	50.644	0.094	0.094	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.854	-0.923	48.526	-6.467	-6.467	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.903	0.956	52.480	5.489	5.489	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.764	0.868	45.138	6.886	6.886	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.024	-0.020	50.932	-0.083	-0.083	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.888	-0.927	50.427	-6.167	-6.167	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.765	-0.885	46.871	-6.827	-6.827	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.044	-0.026	47.413	-0.110	-0.110	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.016	-0.004	48.938	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.047	0.026	44.695	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.734	-0.835	43.114	-7.522	-7.522	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.021	-0.035	44.727	-0.145	-0.145	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.781	0.899	43.263	7.166	7.166	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.023	-0.007	48.503	0.080	0.080	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.872	-0.942	52.071	-5.724	-5.724	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.015	0.020	55.355	0.099	0.099	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.001	-0.024	55.908	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.977	-0.984	56.607	-5.190	-5.190	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.842	-0.924	55.933	-5.561	-5.561	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.006	0.007	52.404	-0.094	-0.094	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.864	0.935	52.543	5.422	5.422	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.004	-0.008	54.386	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.026	-0.013	47.140	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	-0.008	47.816	-0.113	-0.113	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.896	0.956	50.689	5.628	5.628	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.804	0.904	47.766	6.598	6.598	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.029	-0.028	45.334	-0.091	-0.091	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.052	0.029	47.718	-0.100	-0.100	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.033	-0.009	46.743	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.832	-0.940	49.985	-5.705	-5.705	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.871	0.909	51.555	5.447	5.447	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.851	-0.895	53.231	-5.668	-5.668	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.074	-0.039	51.261	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.060	0.026	44.752	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.855	-0.891	48.140	-6.254	-6.254	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.045	-0.020	42.492	-0.195	-0.195	0.000	0.000	0.000	0.000
233	A	233	TRP	0	0.032	0.025	44.611	0.067	0.067	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.049	0.040	44.477	-0.179	-0.179	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.002	-0.027	45.754	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.002	-0.003	42.571	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.958	0.971	41.417	6.974	6.974	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.024	0.028	39.060	-0.122	-0.122	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.022	0.002	34.281	-0.093	-0.093	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.844	0.922	32.310	8.736	8.736	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.662	-0.774	27.143	-11.455	-11.455	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.022	-0.019	26.975	0.107	0.107	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.030	0.021	18.944	-0.109	-0.109	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.056	0.034	22.065	-0.274	-0.274	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.013	-0.026	20.458	-0.750	-0.750	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.004	0.001	17.894	-0.161	-0.161	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.757	-0.878	16.772	-16.844	-16.844	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.011	0.011	15.915	-0.929	-0.929	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.029	0.019	14.336	-1.300	-1.300	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.027	-0.027	12.370	-1.561	-1.561	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.040	0.031	11.279	-2.095	-2.095	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.044	-0.028	10.597	-1.507	-1.507	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.001	-0.004	7.740	-2.733	-2.733	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.018	0.007	6.382	-6.310	-6.310	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.074	0.028	6.708	-4.236	-4.236	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.015	-0.016	5.343	-3.724	-3.724	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.016	0.034	5.670	2.927	2.927	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.798	-0.864	6.105	-51.988	-51.988	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.066	0.008	8.712	2.252	2.252	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.816	0.892	6.939	40.078	40.078	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.824	-0.913	9.316	-29.949	-29.949	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.044	-0.024	12.589	1.056	1.056	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.896	0.975	15.068	20.780	20.780	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.019	-0.011	17.571	0.119	0.119	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.722	-0.843	20.557	-11.629	-11.629	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.113	-0.082	22.549	-0.457	-0.457	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.050	-0.032	24.789	-0.131	-0.131	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.975	-0.976	25.866	-10.528	-10.528	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.091	-0.035	19.942	-0.302	-0.302	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.015	0.010	22.788	-0.167	-0.167	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.034	-0.026	21.969	-0.302	-0.302	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.057	-0.070	16.775	-0.788	-0.788	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.037	-0.018	16.147	-1.665	-1.665	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.001	-0.011	12.841	0.070	0.070	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.004	0.026	16.898	0.021	0.021	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.034	-0.013	14.762	-0.646	-0.646	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.013	-0.025	18.551	0.772	0.772	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.024	-0.013	20.895	-0.558	-0.558	0.000	0.000	0.000	0.000
281	A	281	HIS	0	0.030	0.031	23.234	0.013	0.013	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.879	0.933	24.919	11.586	11.586	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.043	-0.028	28.222	-0.150	-0.150	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.006	0.012	30.994	0.065	0.065	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.043	-0.064	34.155	0.065	0.065	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.012	-0.007	37.132	-0.059	-0.059	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.967	0.981	38.921	6.957	6.957	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.813	-0.865	37.566	-8.348	-8.348	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.000	0.001	33.822	-0.063	-0.063	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.009	0.003	37.075	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.920	-0.970	40.423	-7.029	-7.029	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.010	0.001	34.532	0.037	0.037	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.021	-0.010	35.929	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.906	0.942	38.467	6.846	6.846	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.032	-0.016	38.607	0.274	0.274	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.044	-0.017	34.394	0.021	0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.025	-0.008	38.541	0.020	0.020	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.028	0.027	41.109	0.114	0.114	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.036	-0.019	43.941	0.195	0.195	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.876	0.910	46.159	6.329	6.329	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.014	0.032	49.352	0.111	0.111	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.903	0.949	49.279	5.883	5.883	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.022	0.014	44.068	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.038	-0.031	48.261	0.131	0.131	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.034	0.015	43.396	-0.076	-0.076	0.000	0.000	0.000	0.000
306	A	306	ASN	0	0.030	0.014	48.346	0.150	0.150	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.003	-0.024	49.591	-0.099	-0.099	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.059	-0.020	50.692	0.023	0.023	0.000	0.000	0.000	0.000
309	A	309	ARG	0	-0.028	-0.031	47.402	0.086	0.086	0.000	0.000	0.000	0.000
310	A	310	PRO	0	-0.041	-0.025	45.703	-0.183	-0.183	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.870	-0.940	44.344	-6.816	-6.816	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.033	0.000	41.077	-0.102	-0.102	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.049	-0.035	39.971	-0.229	-0.229	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.023	-0.009	33.681	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.009	0.002	36.104	-0.131	-0.131	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.870	0.936	26.792	11.098	11.098	0.000	0.000	0.000	0.000
317	A	317	PHE	0	0.029	0.014	27.182	0.131	0.131	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.025	-0.043	23.209	0.069	0.069	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.812	-0.880	24.177	-12.770	-12.770	0.000	0.000	0.000	0.000
320	A	320	CYS	0	-0.041	-0.022	20.040	-0.490	-0.490	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.001	-0.034	19.792	-0.711	-0.711	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.907	0.988	17.169	15.607	15.607	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.044	0.024	12.745	-0.931	-0.931	0.000	0.000	0.000	0.000
324	A	324	HIS	0	-0.075	-0.056	15.454	-0.073	-0.073	0.000	0.000	0.000	0.000
325	A	325	SER	0	-0.089	-0.047	17.692	-0.206	-0.206	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.017	0.013	12.456	-0.496	-0.496	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.009	0.004	12.352	-2.001	-2.001	0.000	0.000	0.000	0.000
328	A	328	TRP	0	-0.053	-0.017	12.645	0.205	0.205	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.934	0.955	14.686	16.571	16.571	0.000	0.000	0.000	0.000
330	A	330	HIS	0	-0.038	-0.012	17.420	-1.104	-1.104	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.881	0.920	15.846	17.951	17.951	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.071	-0.019	20.938	0.592	0.592	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.744	-0.860	23.618	-11.598	-11.598	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.014	-0.007	26.581	0.147	0.147	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.860	-0.941	29.015	-9.006	-9.006	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.855	-0.933	27.666	-10.271	-10.271	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.010	-0.002	27.405	-0.028	-0.028	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.011	-0.011	28.061	0.109	0.109	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.878	0.940	31.729	9.811	9.811	0.000	0.000	0.000	0.000
340	A	340	MET	0	-0.072	-0.025	25.852	0.260	0.260	0.000	0.000	0.000	0.000
341	A	341	MET	0	0.006	0.015	29.958	0.303	0.303	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.023	-0.034	31.331	0.200	0.200	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.967	0.980	31.767	9.753	9.753	0.000	0.000	0.000	0.000
344	A	344	TRP	0	-0.009	0.005	30.468	0.127	0.127	0.000	0.000	0.000	0.000
345	A	345	TYR	0	-0.036	-0.054	32.967	0.144	0.144	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.030	-0.009	35.877	0.175	0.175	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.931	0.973	34.217	8.870	8.870	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.939	-0.976	33.764	-8.992	-8.992	0.000	0.000	0.000	0.000
349	A	349	GLN	0	-0.058	-0.022	37.242	0.223	0.223	0.000	0.000	0.000	0.000
350	A	350	ASN	0	-0.067	-0.018	39.960	0.139	0.139	0.000	0.000	0.000	0.000
351	A	351	ILE	0	-0.038	-0.007	41.184	0.215	0.215	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.874	0.930	41.158	6.699	6.699	0.000	0.000	0.000	0.000
353	A	353	GLN	-1	-0.738	-0.839	39.981	-7.164	-7.164	0.000	0.000	0.000	0.000

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