FMO DATABASE

FMODB ID: 197KZ

Calculation Name: 1VFG-A-Xray547

Preferred Name:

Target Type:

Ligand Name: diphosphomethylphosphonic acid adenosyl ester

Ligand 3-letter code: APC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VFG

Chain ID: A

ChEMBL ID:

UniProt ID: O66728

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	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5684433.975542
FMO2-HF: Nuclear repulsion	5543409.42095
FMO2-HF: Total energy	-141024.554592
FMO2-MP2: Total energy	-141445.596792

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:MET)

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

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.
40.757	45.707	1.92	-2.127	-4.743	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.924

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	GLY	0	0.079	0.044	3.940	6.053	7.479	-0.008	-0.578	-0.840	-0.001
4	A	4	GLN	0	-0.029	-0.013	3.771	6.211	6.620	0.002	-0.087	-0.324	0.000
5	A	5	ILE	0	0.056	0.033	3.914	4.208	4.433	0.000	-0.028	-0.197	0.000
47	A	47	LEU	0	-0.016	-0.018	3.576	-5.233	-4.776	0.009	-0.128	-0.338	-0.001
50	A	50	ARG	1	0.678	0.785	4.176	36.808	37.027	-0.001	-0.013	-0.205	0.000
51	A	51	HIS	0	-0.087	-0.056	2.493	-14.410	-12.247	1.919	-1.291	-2.791	-0.017
120	A	120	TYR	0	-0.011	0.008	5.091	-2.938	-2.887	-0.001	-0.002	-0.048	0.000
6	A	6	ALA	0	-0.013	-0.002	6.800	4.048	4.048	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.912	0.957	8.734	25.633	25.633	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.833	-0.884	6.863	-31.745	-31.745	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.032	-0.016	10.086	1.776	1.776	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.012	0.002	12.818	1.092	1.092	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.042	-0.011	12.510	1.271	1.271	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.834	0.925	12.488	17.626	17.626	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.014	-0.022	9.647	0.796	0.796	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.046	-0.059	11.282	-0.708	-0.708	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.015	0.019	9.323	0.216	0.216	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.013	-0.018	12.088	1.637	1.637	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.037	0.010	15.857	0.048	0.048	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.030	-0.013	19.048	0.301	0.301	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.030	0.010	13.280	0.460	0.460	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.001	0.011	15.066	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.835	0.906	16.848	14.597	14.597	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.763	-0.878	18.719	-13.963	-13.963	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.031	0.027	13.114	0.170	0.170	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.023	-0.016	17.176	0.375	0.375	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.091	-0.040	19.932	0.734	0.734	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.005	0.016	19.797	0.466	0.466	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.855	0.924	19.762	14.758	14.758	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.922	-0.962	16.518	-16.836	-16.836	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.045	-0.031	14.424	0.917	0.917	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.000	-0.009	12.837	-2.102	-2.102	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.810	-0.876	13.688	-19.143	-19.143	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.039	-0.026	9.434	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.853	-0.920	11.917	-19.654	-19.654	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.042	-0.038	7.109	-1.907	-1.907	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.005	12.582	1.341	1.341	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.017	12.132	-1.716	-1.716	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.770	-0.867	14.786	-15.654	-15.654	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.044	0.011	16.593	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.038	-0.038	15.938	-0.233	-0.233	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.055	0.034	13.388	-1.498	-1.498	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.014	-0.002	12.734	-1.531	-1.531	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.888	-0.947	13.135	-18.525	-18.525	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.045	0.025	7.413	-1.654	-1.654	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.002	0.001	8.315	-3.224	-3.224	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.893	0.954	9.439	17.267	17.267	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.740	-0.837	7.222	-27.872	-27.872	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.013	0.017	5.615	-3.390	-3.390	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.887	0.943	8.289	25.809	25.809	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.012	0.026	6.425	2.125	2.125	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.076	-0.034	9.098	1.751	1.751	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.018	-0.016	11.366	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.010	-0.010	11.712	-1.534	-1.534	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.003	0.005	14.326	1.298	1.298	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.023	-0.004	16.157	-0.491	-0.491	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.018	0.002	17.582	0.849	0.849	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.029	0.000	20.727	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.836	-0.883	22.284	-10.714	-10.714	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.007	-0.008	22.074	0.065	0.065	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.003	0.024	20.170	-0.297	-0.297	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.014	-0.010	17.153	-0.885	-0.885	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.019	-0.015	14.031	0.607	0.607	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.035	0.034	13.926	-2.016	-2.016	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.009	0.003	7.963	0.102	0.102	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.901	0.950	11.163	21.227	21.227	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.042	0.040	5.651	0.814	0.814	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.039	0.016	8.995	0.563	0.563	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.924	0.945	11.056	19.495	19.495	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.020	0.030	7.672	1.329	1.329	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.794	0.870	11.013	17.332	17.332	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.001	-0.009	6.760	-0.825	-0.825	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.897	-0.933	11.216	-17.444	-17.444	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.003	-0.017	6.749	-1.371	-1.371	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.017	0.010	12.907	1.288	1.288	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.028	-0.040	15.907	-0.956	-0.956	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.027	0.003	18.148	0.539	0.539	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.951	0.974	20.079	14.982	14.982	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.734	0.836	23.531	12.004	12.004	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.835	-0.904	25.916	-11.604	-11.604	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.048	-0.038	25.940	-0.188	-0.188	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.040	0.040	28.422	0.174	0.174	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.009	-0.019	31.767	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.980	0.983	34.754	8.012	8.012	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.031	0.036	30.845	0.177	0.177	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.002	-0.010	30.623	-0.177	-0.177	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.037	0.018	30.951	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.028	0.015	30.591	-0.136	-0.136	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.064	-0.031	25.744	-0.326	-0.326	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.813	0.891	25.969	10.406	10.406	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.010	0.018	28.289	0.226	0.226	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.854	-0.936	27.972	-10.936	-10.936	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.016	-0.017	22.922	-0.230	-0.230	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.006	0.025	22.496	-0.575	-0.575	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.017	0.012	21.846	-0.634	-0.634	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.040	0.004	17.046	0.316	0.316	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.887	0.939	20.146	12.152	12.152	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.798	-0.893	23.464	-11.711	-11.711	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.757	-0.869	20.372	-15.041	-15.041	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.059	-0.032	19.543	0.086	0.086	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.016	0.003	22.710	0.280	0.280	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.764	0.891	21.482	14.039	14.039	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.816	0.899	19.109	15.123	15.123	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.808	-0.898	25.691	-11.160	-11.160	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.027	-0.026	26.698	0.462	0.462	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.033	-0.014	26.184	-0.584	-0.584	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.016	-0.006	24.920	-0.507	-0.507	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.070	-0.029	22.600	-0.895	-0.895	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.013	0.010	22.293	-0.460	-0.460	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.015	0.023	19.544	0.174	0.174	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.022	0.000	15.852	-0.423	-0.423	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.003	0.004	12.192	0.748	0.748	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.013	-0.023	12.092	-2.248	-2.248	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.030	-0.016	6.545	-1.052	-1.052	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.057	0.038	7.441	-6.094	-6.094	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.046	-0.043	6.007	1.365	1.365	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.886	-0.924	9.784	-19.593	-19.593	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.754	-0.857	13.105	-19.438	-19.438	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.005	-0.003	10.878	0.931	0.931	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.032	-0.019	12.132	1.788	1.788	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.019	-0.015	15.120	-0.718	-0.718	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.025	-0.011	16.064	0.776	0.776	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.759	-0.900	19.173	-12.674	-12.674	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	-0.012	21.124	0.435	0.435	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.009	-0.015	23.174	0.564	0.564	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.013	0.023	26.653	0.427	0.427	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.020	0.003	24.917	0.284	0.284	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.042	-0.004	21.957	0.055	0.055	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.784	0.884	24.828	10.128	10.128	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.755	-0.857	28.362	-10.098	-10.098	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.001	-0.003	22.943	0.251	0.251	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.894	0.967	27.183	10.446	10.446	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.900	-0.982	28.863	-9.541	-9.541	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.888	0.959	30.068	10.571	10.571	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.012	-0.013	31.292	0.371	0.371	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.008	0.007	29.916	-0.373	-0.373	0.000	0.000	0.000	0.000
139	A	139	ARG	0	0.016	0.013	31.080	0.361	0.361	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.014	0.001	30.839	-0.377	-0.377	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.013	0.013	26.720	0.144	0.144	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.008	-0.002	31.278	0.147	0.147	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.005	-0.025	34.682	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.041	0.024	36.664	0.097	0.097	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.011	0.025	32.831	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.019	-0.032	34.313	-0.178	-0.178	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.007	-0.001	36.671	0.114	0.114	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.856	-0.913	32.761	-9.728	-9.728	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.766	-0.861	30.884	-10.196	-10.196	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.061	0.040	34.151	-0.184	-0.184	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.001	0.007	31.132	0.077	0.077	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.860	0.911	28.559	10.424	10.424	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.026	0.015	32.941	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.021	0.007	33.867	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.752	0.885	24.672	11.733	11.733	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.022	0.008	31.199	-0.152	-0.152	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.027	-0.007	33.028	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.895	0.935	26.090	11.393	11.393	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.059	-0.031	25.985	-0.207	-0.207	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.007	0.003	30.267	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.034	0.014	33.423	0.068	0.068	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.868	0.931	23.658	12.430	12.430	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.046	-0.012	26.202	-0.218	-0.218	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.025	0.002	30.106	0.223	0.223	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.017	0.010	27.784	0.119	0.119	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.932	0.960	33.433	8.326	8.326	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.045	0.029	35.079	-0.208	-0.208	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.058	0.041	35.580	0.206	0.206	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.978	0.966	37.381	7.211	7.211	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.009	0.000	37.694	0.158	0.158	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.058	0.027	34.867	0.060	0.060	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.760	-0.875	37.895	-7.444	-7.444	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.902	0.955	40.686	7.249	7.249	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.016	0.021	38.309	0.117	0.117	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.006	0.023	37.123	0.043	0.043	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.930	0.953	40.310	7.159	7.159	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.041	-0.016	43.643	0.019	0.019	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.038	0.011	40.643	0.097	0.097	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.011	0.001	41.961	0.023	0.023	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.085	-0.045	44.034	0.141	0.141	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.036	-0.013	44.328	0.161	0.161	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.066	0.051	46.214	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.011	-0.001	40.710	-0.130	-0.130	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.084	-0.047	39.043	-0.257	-0.257	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.836	0.903	41.585	6.664	6.664	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.898	-0.930	42.175	-6.997	-6.997	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.069	-0.018	37.443	-0.146	-0.146	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.008	-0.024	35.396	0.055	0.055	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.903	0.955	36.248	7.292	7.292	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.046	0.018	34.903	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.784	0.856	29.302	10.017	10.017	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.044	0.022	33.033	-0.234	-0.234	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.004	0.009	35.500	-0.081	-0.081	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.040	0.003	29.519	0.197	0.197	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.757	-0.865	29.224	-11.246	-11.246	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.024	0.008	31.899	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	197	LYS	0	-0.014	0.031	32.327	0.029	0.029	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.055	-0.031	26.263	-0.144	-0.144	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.025	-0.019	30.233	-0.105	-0.105	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.036	-0.012	32.739	0.057	0.057	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.867	0.926	28.986	10.119	10.119	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.910	-0.950	28.836	-11.055	-11.055	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.838	-0.906	31.181	-9.755	-9.755	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.763	0.861	32.693	9.373	9.373	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.001	0.008	34.648	0.213	0.213	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.027	0.011	35.912	0.145	0.145	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.794	-0.893	37.100	-8.271	-8.271	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.031	-0.002	32.673	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.038	-0.012	37.244	0.146	0.146	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.744	-0.841	40.531	-6.952	-6.952	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.069	-0.025	36.797	0.184	0.184	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.014	-0.010	35.528	0.048	0.048	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.834	0.939	41.514	7.047	7.047	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.797	0.896	42.099	7.560	7.560	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.102	-0.098	39.332	0.042	0.042	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.942	0.988	44.131	6.595	6.595	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.033	0.019	39.599	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.017	-0.017	40.806	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.792	-0.905	44.043	-6.745	-6.745	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.824	-0.912	44.226	-7.139	-7.139	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.055	-0.024	39.890	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.026	-0.021	42.714	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.877	-0.926	45.538	-6.350	-6.350	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.038	0.013	48.973	0.075	0.075	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.006	0.002	46.992	0.048	0.048	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.015	-0.033	49.711	0.114	0.114	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.025	-0.004	43.748	0.038	0.038	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.027	0.008	50.299	0.185	0.185	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.813	-0.896	51.532	-6.332	-6.332	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.895	0.933	52.384	5.749	5.749	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.023	0.005	48.179	-0.044	-0.044	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.031	0.021	46.574	-0.152	-0.152	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.048	-0.042	47.865	-0.083	-0.083	0.000	0.000	0.000	0.000
234	A	234	LYS	0	0.055	0.047	49.530	0.036	0.036	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.009	0.006	43.599	-0.131	-0.131	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.049	-0.061	44.531	-0.192	-0.192	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.055	-0.020	46.370	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.025	0.000	42.504	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.835	0.925	39.470	7.865	7.865	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.969	0.988	42.942	6.522	6.522	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.062	-0.019	45.217	0.033	0.033	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.015	-0.016	38.990	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.889	-0.950	39.852	-8.006	-8.006	0.000	0.000	0.000	0.000
244	A	244	TRP	0	-0.007	-0.012	40.587	0.040	0.040	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.013	0.014	40.975	-0.117	-0.117	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.005	0.005	37.077	-0.074	-0.074	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.005	0.005	37.764	-0.248	-0.248	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.878	-0.945	39.694	-7.358	-7.358	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.074	-0.047	41.547	0.066	0.066	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.016	-0.005	36.149	-0.148	-0.148	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.858	-0.930	36.095	-8.156	-8.156	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.884	-0.914	36.640	-7.794	-7.794	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.839	0.913	33.579	9.052	9.052	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.026	-0.017	36.917	0.115	0.115	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.855	-0.924	33.418	-9.724	-9.724	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.021	-0.016	35.561	0.166	0.166	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.041	0.035	36.179	0.232	0.232	0.000	0.000	0.000	0.000
258	A	258	TRP	0	0.064	-0.006	34.711	0.259	0.259	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.042	-0.010	38.922	0.219	0.219	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.048	0.011	39.486	0.166	0.166	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.001	0.006	39.445	0.160	0.160	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.035	-0.022	41.968	0.195	0.195	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.041	-0.017	44.888	0.193	0.193	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.022	-0.011	42.855	0.114	0.114	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.004	0.006	43.645	0.075	0.075	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.040	-0.036	47.402	0.179	0.179	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.073	-0.036	50.390	-0.078	-0.078	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.034	0.004	51.497	0.012	0.012	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.790	-0.883	49.806	-6.404	-6.404	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.046	-0.025	50.046	0.095	0.095	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.943	-0.971	51.621	-5.907	-5.907	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.896	0.954	51.095	6.202	6.202	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.129	0.090	48.970	-0.059	-0.059	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.724	0.810	46.403	6.655	6.655	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.064	0.036	45.300	-0.129	-0.129	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.106	0.048	40.221	-0.183	-0.183	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.056	-0.046	41.751	-0.213	-0.213	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.868	-0.922	41.565	-7.147	-7.147	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.847	-0.910	39.903	-7.790	-7.790	0.000	0.000	0.000	0.000
280	A	280	MET	0	-0.077	-0.029	37.094	-0.392	-0.392	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.031	-0.009	33.937	0.072	0.072	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.014	-0.015	35.427	-0.203	-0.203	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.014	0.013	35.503	0.166	0.166	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.014	0.001	38.092	0.138	0.138	0.000	0.000	0.000	0.000
285	A	285	TRP	0	0.130	0.057	35.644	0.205	0.205	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.031	0.020	39.232	0.223	0.223	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.966	0.967	40.453	7.976	7.976	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.977	-0.977	44.569	-6.781	-6.781	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.026	-0.036	44.931	0.198	0.198	0.000	0.000	0.000	0.000
290	A	290	TYR	0	0.007	0.004	46.261	0.161	0.161	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.893	0.947	48.113	6.544	6.544	0.000	0.000	0.000	0.000
292	A	292	PHE	0	0.018	-0.006	50.350	0.195	0.195	0.000	0.000	0.000	0.000
293	A	293	MET	0	0.037	0.037	50.359	0.184	0.184	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.985	0.979	52.291	5.892	5.892	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.067	-0.030	54.008	0.100	0.100	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.847	0.903	55.228	5.517	5.517	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.022	0.043	52.266	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.117	0.063	55.234	0.009	0.009	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.009	0.000	58.922	0.055	0.055	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.038	-0.027	54.322	0.068	0.068	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.852	0.948	53.242	5.986	5.986	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.822	-0.931	58.979	-5.286	-5.286	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.884	-0.960	61.379	-5.184	-5.184	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.068	-0.035	57.093	0.048	0.048	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.847	0.912	61.539	5.260	5.260	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.955	0.999	64.068	4.918	4.918	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.051	-0.009	62.283	0.047	0.047	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.993	0.996	64.243	4.725	4.725	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.797	-0.914	61.088	-5.314	-5.314	0.000	0.000	0.000	0.000
310	A	310	ASN	0	0.002	0.011	60.821	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	311	TYR	0	0.009	-0.012	60.212	-0.058	-0.058	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.843	-0.922	55.183	-5.748	-5.748	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.053	0.022	55.724	-0.124	-0.124	0.000	0.000	0.000	0.000
314	A	314	TYR	0	0.017	0.002	56.226	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.836	0.927	54.994	5.473	5.473	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.011	-0.002	51.079	-0.106	-0.106	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.010	0.013	51.121	-0.120	-0.120	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.862	0.935	51.073	5.982	5.982	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.007	-0.007	47.551	-0.093	-0.093	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.002	0.016	46.187	-0.124	-0.124	0.000	0.000	0.000	0.000
321	A	321	HIS	0	0.034	0.018	40.074	-0.062	-0.062	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.021	-0.016	42.440	0.137	0.137	0.000	0.000	0.000	0.000
323	A	323	SER	0	0.005	-0.020	43.020	0.124	0.124	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.001	-0.008	44.447	0.099	0.099	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.017	0.010	46.078	0.132	0.132	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.032	0.010	42.699	0.081	0.081	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.038	-0.023	46.287	0.081	0.081	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.044	-0.025	49.069	0.171	0.171	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.048	-0.007	48.853	0.158	0.158	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.043	-0.004	47.678	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.853	-0.941	51.746	-5.861	-5.861	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.955	-0.983	55.572	-5.617	-5.617	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.858	-0.915	56.720	-5.248	-5.248	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.042	-0.015	55.370	0.050	0.050	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.992	0.992	50.721	6.214	6.214	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.905	-0.966	53.658	-5.758	-5.758	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.914	0.960	55.311	5.243	5.243	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.002	-0.006	50.535	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.929	0.975	50.548	6.161	6.161	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.037	0.010	51.326	-0.080	-0.080	0.000	0.000	0.000	0.000
341	A	341	TYR	0	0.002	0.007	49.534	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.009	-0.001	45.771	0.009	0.009	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.827	-0.907	49.231	-6.263	-6.263	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.795	0.918	50.968	5.579	5.579	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.020	-0.024	49.538	0.025	0.025	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.865	0.940	43.100	7.141	7.141	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.874	0.922	49.766	6.025	6.025	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.063	-0.023	52.608	0.085	0.085	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.883	0.936	47.761	6.391	6.391	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.043	-0.007	48.073	-0.105	-0.105	0.000	0.000	0.000	0.000
351	A	351	PRO	-1	-0.917	-0.941	51.105	-5.686	-5.686	0.000	0.000	0.000	0.000

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