FMO DATABASE

FMODB ID: 97GN2

Calculation Name: 2X3F-B-Xray547

Preferred Name:

Target Type:

Ligand Name: diphosphomethylphosphonic acid adenosyl ester | sulfate ion

Ligand 3-letter code: APC | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2X3F

Chain ID: B

ChEMBL ID:

UniProt ID: Q6GDK5

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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3853855.553132
FMO2-HF: Nuclear repulsion	3744865.381656
FMO2-HF: Total energy	-108990.171476
FMO2-MP2: Total energy	-109310.677557

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.
-180.453	-175.938	6.347	-4.182	-6.678	-0.023

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 : 0.816 / q_NPA : 0.901

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	LYS	1	0.867	0.937	3.183	31.356	33.262	0.064	-0.872	-1.098	-0.004
80	A	80	LEU	0	0.010	-0.005	2.705	-1.243	-0.612	0.139	-0.114	-0.656	0.000
81	A	81	GLU	-1	-0.879	-0.919	2.538	-37.244	-36.232	0.467	-0.479	-1.000	-0.002
82	A	82	LEU	0	0.018	0.009	3.518	-1.329	-1.285	0.005	0.166	-0.214	0.000
84	A	84	SER	0	-0.046	-0.023	2.238	-10.929	-10.260	5.675	-2.817	-3.527	-0.017
85	A	85	GLU	-1	-1.011	-1.002	3.909	-32.203	-31.976	-0.002	-0.057	-0.168	0.000
89	A	89	ASP	-1	-0.813	-0.878	5.027	-48.153	-48.127	-0.001	-0.009	-0.015	0.000
4	A	4	LEU	0	0.015	0.010	5.867	3.173	3.173	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.012	-0.002	7.787	1.561	1.561	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.019	-0.003	11.295	0.884	0.884	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.014	0.011	14.038	1.447	1.447	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.038	0.011	16.779	-0.940	-0.940	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.948	0.978	19.384	13.352	13.352	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.865	-0.944	12.644	-23.801	-23.801	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.016	0.027	14.075	-1.064	-1.064	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.058	0.016	16.360	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.064	-0.022	16.948	0.911	0.911	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.009	-0.012	12.147	0.051	0.051	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.032	0.036	15.992	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.958	0.976	18.127	13.864	13.864	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.065	-0.033	16.948	0.675	0.675	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.033	0.016	15.717	0.426	0.426	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.883	0.945	17.519	15.807	15.807	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.846	0.922	21.166	13.399	13.399	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.059	-0.036	18.053	0.604	0.604	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.024	0.001	19.965	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.047	-0.005	14.284	0.067	0.067	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.025	17.414	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.049	-0.030	15.075	-1.428	-1.428	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.027	0.033	14.756	1.381	1.381	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.014	-0.038	14.697	-1.217	-1.217	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.029	0.014	13.481	1.088	1.088	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.007	0.019	15.387	-0.988	-0.988	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.051	-0.047	13.953	0.441	0.441	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.022	-0.004	16.429	0.085	0.085	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.042	0.026	12.907	0.111	0.111	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.049	-0.013	13.223	0.931	0.931	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.056	-0.021	9.885	0.943	0.943	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.046	0.018	13.490	0.053	0.053	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.810	-0.918	15.216	-17.612	-17.612	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.028	-0.006	16.539	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.057	0.024	14.357	-0.240	-0.240	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.021	0.003	10.714	-0.388	-0.388	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.030	-0.018	14.071	-0.718	-0.718	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.004	0.015	16.782	0.304	0.304	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.010	0.001	10.020	-0.188	-0.188	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.931	0.956	12.661	19.325	19.325	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.917	-0.937	13.762	-15.823	-15.823	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.044	-0.008	13.539	-0.248	-0.248	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.009	-0.004	9.270	0.356	0.356	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.077	-0.042	11.991	0.083	0.083	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.059	-0.030	15.173	1.303	1.303	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.005	0.008	14.316	0.698	0.698	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.821	-0.877	13.334	-19.753	-19.753	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.050	-0.019	10.355	-1.908	-1.908	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.010	-0.014	9.726	2.059	2.059	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.033	-0.024	9.888	-3.045	-3.045	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.039	0.017	10.595	1.714	1.714	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.004	0.007	12.047	-0.653	-0.653	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.030	0.011	10.426	0.138	0.138	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.001	-0.005	13.530	0.083	0.083	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.018	0.008	16.964	0.410	0.410	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.029	-0.002	19.512	0.474	0.474	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.027	0.000	22.552	0.324	0.324	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.011	0.023	25.575	0.329	0.329	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.023	0.034	24.122	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.072	-0.036	22.333	-0.171	-0.171	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.040	0.024	28.053	0.221	0.221	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.023	-0.029	30.925	-0.144	-0.144	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.052	-0.027	33.120	0.139	0.139	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.872	-0.927	28.041	-9.965	-9.965	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.816	-0.906	25.702	-10.815	-10.815	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.039	-0.044	23.197	-0.305	-0.305	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.882	-0.949	19.473	-14.196	-14.196	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.010	-0.001	21.898	-0.238	-0.238	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.127	-0.078	16.519	0.457	0.457	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.018	0.010	18.275	-0.474	-0.474	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.860	0.932	15.150	12.952	12.952	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.030	-0.024	11.726	0.833	0.833	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.015	-0.008	8.559	-1.039	-1.039	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.843	-0.924	6.207	-27.715	-27.715	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.862	0.931	5.337	21.283	21.283	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.772	-0.879	7.137	-22.068	-22.068	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.004	-0.011	6.300	0.736	0.736	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.067	-0.036	6.645	2.577	2.577	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.005	0.014	4.878	2.262	2.262	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.027	0.014	5.898	1.808	1.808	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.051	-0.041	6.695	-3.011	-3.011	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.019	7.086	2.130	2.130	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.011	-0.007	9.372	0.548	0.548	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.854	0.904	11.428	20.943	20.943	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.007	0.015	13.374	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.041	0.019	16.869	0.060	0.060	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.003	-0.009	19.276	0.069	0.069	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.858	-0.940	22.187	-12.727	-12.727	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.877	-0.941	20.313	-14.322	-14.322	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.062	-0.016	20.618	0.116	0.116	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.040	-0.048	23.414	0.368	0.368	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.010	0.017	26.747	0.175	0.175	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.016	-0.010	28.540	0.285	0.285	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.926	-0.959	31.519	-8.981	-8.981	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.052	-0.018	30.039	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.003	0.003	34.027	0.238	0.238	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.037	35.597	0.232	0.232	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.916	-0.938	34.652	-8.828	-8.828	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.037	-0.026	32.063	0.095	0.095	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.866	0.922	34.565	8.231	8.231	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.018	-0.006	33.086	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.040	0.030	36.342	0.184	0.184	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.057	0.010	38.832	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.018	0.003	35.328	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.011	-0.012	35.518	-0.218	-0.218	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.901	-0.939	36.958	-7.568	-7.568	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.010	-0.009	37.938	0.194	0.194	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.021	0.019	35.861	-0.275	-0.275	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.832	-0.928	31.943	-8.855	-8.855	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.047	-0.013	34.716	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.020	0.017	35.637	0.084	0.084	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.804	0.882	36.437	8.208	8.208	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.822	0.922	28.730	9.874	9.874	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.072	0.043	34.587	-0.245	-0.245	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.007	34.789	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.035	-0.008	28.411	-0.529	-0.529	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.018	-0.017	29.277	-0.377	-0.377	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.753	-0.862	30.951	-8.921	-8.921	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.045	0.024	29.228	-0.208	-0.208	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.018	-0.004	25.858	-0.439	-0.439	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.020	0.001	26.548	-0.439	-0.439	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.013	-0.013	28.142	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.033	-0.018	22.223	-0.292	-0.292	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.010	0.005	23.141	-0.550	-0.550	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.079	0.046	24.526	-0.437	-0.437	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.825	0.919	24.393	11.947	11.947	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.013	-0.014	18.466	-0.434	-0.434	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.031	0.010	21.130	-0.729	-0.729	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.022	-0.014	23.287	-0.120	-0.120	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.094	-0.032	18.854	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.015	-0.025	16.648	-0.590	-0.590	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.037	-0.010	18.946	-0.402	-0.402	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.011	-0.004	18.592	-0.160	-0.160	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.791	-0.897	19.537	-14.711	-14.711	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.017	-0.007	19.222	0.363	0.363	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.024	-0.019	19.006	-1.050	-1.050	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.027	-0.018	17.110	0.987	0.987	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.027	-0.010	20.284	-0.337	-0.337	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.028	0.018	22.323	0.247	0.247	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.847	0.895	23.473	11.625	11.625	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.882	0.951	23.353	12.781	12.781	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.898	-0.953	24.721	-11.566	-11.566	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.039	0.017	27.565	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.008	-0.019	30.382	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.015	0.001	23.705	0.128	0.128	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.023	0.000	26.640	-0.144	-0.144	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.040	0.022	28.655	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.018	-0.009	30.894	0.117	0.117	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.024	-0.009	25.844	0.063	0.063	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.900	-0.962	29.176	-10.670	-10.670	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.119	-0.049	30.666	0.149	0.149	0.000	0.000	0.000	0.000
161	A	161	MET	0	0.002	0.013	27.481	0.045	0.045	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.010	-0.007	27.625	0.038	0.038	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.872	0.934	30.692	9.732	9.732	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.857	-0.915	34.124	-8.734	-8.734	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.087	-0.061	31.184	0.185	0.185	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.069	-0.026	33.045	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	HIS	0	-0.032	-0.016	27.559	-0.350	-0.350	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.022	-0.020	26.891	0.090	0.090	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.046	-0.003	22.625	-0.228	-0.228	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.845	-0.918	24.319	-11.619	-11.619	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.055	-0.029	23.580	-0.722	-0.722	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.039	0.022	21.295	0.417	0.417	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.027	0.007	23.315	-0.437	-0.437	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.008	-0.006	20.513	0.242	0.242	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.826	-0.902	23.850	-11.207	-11.207	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.064	-0.026	24.037	-0.577	-0.577	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.023	0.020	20.244	0.306	0.306	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.772	0.837	23.263	10.681	10.681	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.831	-0.910	21.774	-13.562	-13.562	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.006	-0.014	24.984	0.313	0.313	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.807	-0.881	27.482	-10.002	-10.002	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.019	0.014	28.885	0.375	0.375	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.033	-0.010	26.523	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.042	0.023	25.902	-0.435	-0.435	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.830	0.926	19.201	14.314	14.314	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.009	-0.020	21.489	-0.132	-0.132	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.029	0.021	17.677	0.387	0.387	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.939	0.975	19.953	11.829	11.829	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.003	-0.015	22.958	0.627	0.627	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.003	0.007	20.988	0.346	0.346	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.041	-0.028	22.531	0.190	0.190	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.074	-0.014	26.546	0.346	0.346	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.027	-0.002	28.729	-0.081	-0.081	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.868	-0.944	30.523	-8.953	-8.953	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.026	-0.003	32.101	0.080	0.080	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.673	-0.798	32.372	-8.760	-8.760	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.806	0.878	26.104	10.312	10.312	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.029	-0.026	30.683	-0.340	-0.340	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.808	-0.877	33.474	-7.849	-7.849	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.022	0.002	30.561	0.043	0.043	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.033	-0.005	30.935	-0.101	-0.101	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.022	0.006	32.654	0.056	0.056	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.026	0.030	31.422	0.166	0.166	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.027	0.014	31.706	0.153	0.153	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.927	0.964	33.750	8.662	8.662	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.002	0.001	37.023	0.211	0.211	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.005	0.010	33.539	0.166	0.166	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	-0.001	35.177	0.100	0.100	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.019	0.004	38.550	0.175	0.175	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.013	-0.001	40.062	0.183	0.183	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.006	-0.006	37.160	0.051	0.051	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.015	-0.007	41.305	0.105	0.105	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.037	0.012	43.984	0.158	0.158	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.006	0.015	43.658	0.134	0.134	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.044	-0.025	43.390	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.938	-0.963	46.235	-6.541	-6.541	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.037	-0.012	48.896	0.163	0.163	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.877	-0.935	48.482	-6.124	-6.124	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.825	0.884	47.555	6.576	6.576	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.018	0.021	49.705	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.015	-0.020	46.156	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.951	0.980	46.770	5.907	5.907	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.029	0.031	48.462	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.005	0.007	43.499	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.024	0.015	43.403	-0.082	-0.082	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.874	-0.930	44.848	-6.438	-6.438	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.890	0.947	46.665	6.281	6.281	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.007	-0.001	40.186	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.005	-0.016	42.091	-0.162	-0.162	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.018	0.011	43.629	0.026	0.026	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.063	-0.020	39.281	0.068	0.068	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.005	-0.001	37.245	-0.063	-0.063	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.902	-0.959	40.848	-6.862	-6.862	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.084	-0.047	43.278	0.050	0.050	0.000	0.000	0.000	0.000
235	A	235	HIS	1	0.759	0.861	39.675	7.272	7.272	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.055	-0.019	36.935	-0.243	-0.243	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.021	-0.019	37.556	0.160	0.160	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.024	-0.010	36.597	0.060	0.060	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.934	0.959	37.572	7.293	7.293	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.051	0.028	37.648	-0.275	-0.275	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.885	-0.935	35.071	-8.539	-8.539	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.876	-0.933	37.187	-7.741	-7.741	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.000	0.003	38.183	-0.186	-0.186	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.010	0.014	39.313	0.213	0.213	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.004	-0.017	39.919	-0.158	-0.158	0.000	0.000	0.000	0.000
246	A	246	TYR	0	0.024	0.019	39.395	0.124	0.124	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.041	0.012	40.431	-0.180	-0.180	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.065	-0.035	31.813	-0.225	-0.225	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.007	-0.018	34.886	0.052	0.052	0.000	0.000	0.000	0.000
250	A	250	GLN	0	0.019	-0.014	36.794	-0.133	-0.133	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.021	-0.007	35.318	0.043	0.043	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.005	0.026	39.615	0.115	0.115	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.915	-0.945	43.480	-6.873	-6.873	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.028	-0.026	45.360	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.013	-0.002	48.348	-0.085	-0.085	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.937	-0.966	50.751	-5.902	-5.902	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.032	-0.016	45.390	-0.053	-0.053	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.036	-0.028	47.298	0.087	0.087	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.033	0.025	44.471	-0.078	-0.078	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.892	0.968	33.043	9.150	9.150	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.027	0.009	40.455	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.047	-0.035	34.105	-0.284	-0.284	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.012	0.017	37.220	0.224	0.224	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.003	-0.010	34.927	-0.225	-0.225	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.002	0.004	34.135	0.249	0.249	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.017	0.005	33.489	-0.339	-0.339	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.016	0.013	33.411	0.292	0.292	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.841	0.932	32.461	8.358	8.358	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.060	0.030	31.902	0.227	0.227	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.014	-0.039	33.202	0.031	0.031	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.911	0.935	28.932	9.356	9.356	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.020	0.030	28.042	-0.238	-0.238	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.786	0.873	28.665	9.593	9.593	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.053	-0.034	27.274	-0.466	-0.466	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.019	0.008	27.481	0.316	0.316	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.806	-0.873	28.991	-10.529	-10.529	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.081	-0.058	30.040	0.400	0.400	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.004	0.017	32.147	-0.262	-0.262	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.007	0.002	31.869	0.215	0.215	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.037	-0.017	35.629	-0.095	-0.095	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.049	0.023	38.642	0.101	0.101	0.000	0.000	0.000	0.000
282	A	282	ALA	-1	-0.893	-0.946	39.762	-7.778	-7.778	0.000	0.000	0.000	0.000

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