FMO DATABASE

FMODB ID: 74LGK

Calculation Name: 1V33-A-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphate ion | zinc ion

Ligand 3-letter code: PO4 | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V33

Chain ID: A

ChEMBL ID:

UniProt ID: O57934

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5906139.939162
FMO2-HF: Nuclear repulsion	5766895.024504
FMO2-HF: Total energy	-139244.914658
FMO2-MP2: Total energy	-139659.89136

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.
5.6040000000002	11.467	21.28	-13.481	-13.659	-0.138

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 : 0.821 / q_NPA : 0.907

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	LEU	0	-0.049	-0.017	2.803	7.899	9.542	0.068	-0.607	-1.103	0.001
4	A	4	ARG	1	0.753	0.823	2.222	40.880	44.369	2.521	-2.152	-3.858	-0.023
5	A	5	GLU	-1	-0.744	-0.843	3.764	-23.105	-22.809	0.010	-0.042	-0.264	0.000
329	A	329	ARG	1	0.795	0.898	3.716	52.609	52.750	-0.001	-0.038	-0.102	0.000
332	A	332	GLU	-1	-0.768	-0.857	1.881	-103.989	-105.047	8.998	-4.562	-3.378	-0.057
336	A	336	GLU	-1	-0.834	-0.919	2.098	-91.943	-90.680	9.685	-6.078	-4.869	-0.059
337	A	337	TYR	0	-0.024	-0.016	5.344	2.965	3.054	-0.001	-0.002	-0.085	0.000
6	A	6	VAL	0	-0.066	-0.015	6.692	-3.743	-3.743	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.014	-0.011	9.638	2.602	2.602	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.919	0.943	11.974	16.438	16.438	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.800	-0.898	14.531	-20.043	-20.043	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.767	-0.856	8.688	-34.295	-34.295	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.846	0.953	13.355	20.328	20.328	0.000	0.000	0.000	0.000
12	A	12	LYS	1	1.002	0.999	15.736	15.469	15.469	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.021	0.037	14.870	1.656	1.656	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.039	-0.016	14.905	0.523	0.523	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.048	0.009	16.926	0.675	0.675	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.013	0.006	20.206	0.980	0.980	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.012	-0.020	19.386	1.122	1.122	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.846	-0.924	15.291	-20.574	-20.574	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.055	-0.042	19.494	0.454	0.454	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.940	0.967	20.959	14.592	14.592	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.102	0.057	24.414	-0.228	-0.228	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.886	0.926	25.838	12.315	12.315	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.925	-0.945	22.957	-13.453	-13.453	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.019	0.001	24.921	-0.442	-0.442	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.009	-0.013	25.582	0.374	0.374	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.787	-0.903	28.698	-9.075	-9.075	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.019	-0.007	27.989	0.127	0.127	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.020	-0.014	27.286	0.104	0.104	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.007	0.000	30.638	0.173	0.173	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.893	0.941	32.924	8.970	8.970	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.011	0.012	34.546	0.152	0.152	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.040	0.003	32.079	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.857	-0.935	34.438	-7.998	-7.998	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.014	0.019	36.787	0.095	0.095	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.747	0.853	30.695	9.800	9.800	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.745	-0.821	29.929	-10.210	-10.210	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.028	-0.028	27.323	-0.483	-0.483	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.029	0.014	26.142	0.269	0.269	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.036	-0.038	22.705	-0.649	-0.649	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.813	-0.890	17.605	-15.715	-15.715	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.835	0.878	19.687	12.106	12.106	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.069	-0.067	17.651	-0.718	-0.718	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.012	0.014	15.438	-0.942	-0.942	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.809	-0.883	16.196	-14.184	-14.184	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.023	0.014	18.494	0.566	0.566	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.071	-0.047	19.769	0.132	0.132	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.008	-0.010	22.548	0.600	0.600	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.749	-0.819	24.886	-10.656	-10.656	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.790	0.840	26.272	10.250	10.250	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.939	0.960	29.137	8.882	8.882	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.015	-0.006	29.133	0.373	0.373	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.008	-0.017	32.237	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.007	-0.011	29.510	-0.212	-0.212	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.042	0.025	34.856	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.789	-0.892	36.354	-8.749	-8.749	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.012	-0.025	30.453	-0.297	-0.297	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.922	0.948	31.583	8.224	8.224	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.839	-0.910	31.951	-9.183	-9.183	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.049	-0.021	27.349	-0.333	-0.333	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.868	-0.932	27.400	-11.789	-11.789	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.868	-0.936	27.229	-10.777	-10.777	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.028	-0.018	26.707	-0.321	-0.321	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.033	0.000	22.597	-0.593	-0.593	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.719	0.815	23.474	12.016	12.016	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.011	0.013	24.170	-0.356	-0.356	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.086	-0.065	24.280	-0.336	-0.336	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.049	-0.018	19.160	-0.534	-0.534	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.007	0.004	19.057	-0.934	-0.934	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.112	-0.079	11.100	-0.530	-0.530	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.062	-0.037	15.593	-1.253	-1.253	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.058	0.054	18.186	0.605	0.605	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.046	-0.035	18.544	-0.809	-0.809	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.054	0.036	23.745	0.258	0.258	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.034	-0.020	27.143	-0.257	-0.257	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.006	-0.008	27.716	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.016	0.010	30.440	0.235	0.235	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.006	0.020	33.627	-0.203	-0.203	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.020	-0.031	33.106	0.149	0.149	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.848	-0.930	38.726	-7.152	-7.152	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.809	0.907	40.246	7.065	7.065	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.024	0.023	34.764	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.003	-0.014	35.247	-0.348	-0.348	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.861	-0.932	36.584	-7.238	-7.238	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.107	-0.041	31.761	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.898	-0.954	36.606	-7.523	-7.523	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.020	0.007	40.252	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.076	-0.047	36.811	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.011	0.010	39.550	0.163	0.163	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.009	0.007	38.659	0.118	0.118	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.090	-0.047	32.652	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.685	-0.820	29.843	-10.356	-10.356	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.018	-0.001	32.048	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.010	0.008	26.137	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.042	0.023	26.633	0.189	0.189	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.847	-0.924	20.267	-14.651	-14.651	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.006	0.011	20.181	0.198	0.198	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.780	-0.890	14.757	-19.136	-19.136	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.018	-0.012	14.005	0.412	0.412	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.695	0.826	12.306	16.603	16.603	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.839	-0.906	13.891	-15.789	-15.789	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.023	0.000	16.982	0.737	0.737	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.009	0.013	18.692	-0.339	-0.339	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.041	-0.014	21.199	0.311	0.311	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.842	0.949	13.866	17.441	17.441	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.910	0.937	18.353	13.604	13.604	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.071	-0.020	13.221	-0.155	-0.155	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.912	-0.955	15.323	-14.161	-14.161	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.868	0.922	10.756	21.005	21.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.857	-0.926	8.978	-21.594	-21.594	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.015	-0.002	11.883	-0.953	-0.953	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.039	0.033	11.619	-0.648	-0.648	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.021	-0.010	6.893	-1.174	-1.174	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.031	-0.029	8.226	1.851	1.851	0.000	0.000	0.000	0.000
114	A	114	CYS	0	0.019	0.006	7.778	-2.014	-2.014	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.046	0.009	8.355	2.187	2.187	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.021	0.029	11.532	1.397	1.397	0.000	0.000	0.000	0.000
117	A	117	CYS	0	0.019	0.022	12.867	0.501	0.501	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.014	-0.001	10.365	0.806	0.806	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.029	-0.017	14.587	0.916	0.916	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.759	-0.871	17.321	-14.563	-14.563	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.049	0.014	17.555	0.762	0.762	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.838	0.941	18.725	15.687	15.687	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.861	-0.919	20.609	-12.399	-12.399	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.034	0.031	21.677	0.565	0.565	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.011	0.026	21.537	0.571	0.571	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.870	0.910	24.572	11.861	11.861	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.814	-0.909	26.685	-10.319	-10.319	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.002	-0.010	26.884	0.445	0.445	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.021	-0.002	27.677	0.310	0.310	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.036	-0.007	30.411	0.289	0.289	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.012	0.000	31.458	0.302	0.302	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.016	-0.012	30.598	0.239	0.239	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.817	0.878	33.093	9.292	9.292	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.847	-0.903	36.357	-8.357	-8.357	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.796	-0.866	37.275	-7.683	-7.683	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.059	-0.028	35.645	0.121	0.121	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.025	0.030	39.159	0.098	0.098	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.056	-0.029	35.697	0.060	0.060	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.042	-0.051	36.907	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.872	-0.916	35.034	-9.237	-9.237	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.018	-0.010	29.809	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.014	0.002	28.361	-0.538	-0.538	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.028	-0.015	23.123	-0.215	-0.215	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.005	-0.002	20.693	-0.195	-0.195	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.009	0.014	11.881	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.019	0.000	17.183	-0.681	-0.681	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.027	0.006	13.678	-0.214	-0.214	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.927	0.956	9.794	19.664	19.664	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.085	0.038	13.050	0.332	0.332	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.068	-0.025	16.561	-0.409	-0.409	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.044	-0.012	19.987	0.330	0.330	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.005	0.005	22.803	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.869	0.926	24.419	11.839	11.839	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.030	-0.003	29.059	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.016	-0.004	31.479	0.018	0.018	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.758	-0.861	35.108	-8.205	-8.205	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.865	-0.952	38.507	-7.753	-7.753	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.034	-0.017	40.571	0.093	0.093	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.003	-0.008	36.334	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.013	0.011	35.868	-0.122	-0.122	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.993	0.988	37.906	7.126	7.126	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.046	0.012	36.951	0.149	0.149	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.719	-0.845	38.433	-7.659	-7.659	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.013	-0.021	35.207	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	165	LYS	1	1.011	0.991	36.515	7.252	7.252	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.036	-0.045	38.969	0.056	0.056	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.780	0.893	33.374	8.667	8.667	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.915	-0.951	34.338	-8.404	-8.404	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.916	0.967	35.377	7.285	7.285	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.021	0.017	34.271	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.017	0.017	28.826	-0.195	-0.195	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.015	0.013	32.470	-0.210	-0.210	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.024	0.012	34.783	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.005	-0.003	30.168	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.050	-0.032	29.791	-0.220	-0.220	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.032	-0.010	31.034	-0.097	-0.097	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.058	-0.060	32.412	0.060	0.060	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.909	-0.951	34.570	-7.530	-7.530	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.049	-0.008	38.015	0.166	0.166	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.840	-0.921	34.423	-8.830	-8.830	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.889	-0.940	37.459	-7.574	-7.574	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.051	-0.048	38.669	0.077	0.077	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.800	-0.914	40.789	-6.393	-6.393	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.817	-0.894	41.299	-7.132	-7.132	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.038	0.012	37.687	0.180	0.180	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.821	0.898	42.923	6.792	6.792	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.874	0.934	45.894	6.611	6.611	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.014	0.016	43.284	0.163	0.163	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.035	-0.023	42.410	0.099	0.099	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.022	0.012	46.706	0.058	0.058	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.026	-0.023	50.349	0.172	0.172	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.921	0.958	48.078	6.041	6.041	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.939	0.965	46.566	6.389	6.389	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.051	0.022	46.482	-0.119	-0.119	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.027	0.010	40.776	-0.080	-0.080	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.007	-0.020	40.466	-0.092	-0.092	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.017	-0.006	41.557	-0.168	-0.168	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.023	0.012	44.037	0.016	0.016	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.026	0.011	42.287	-0.248	-0.248	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.027	-0.031	40.867	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.032	0.009	41.243	0.130	0.130	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.050	0.033	37.259	-0.169	-0.169	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.014	-0.004	38.102	-0.227	-0.227	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.826	0.907	35.970	8.278	8.278	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.031	0.015	34.313	-0.252	-0.252	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.021	-0.017	33.532	-0.269	-0.269	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.848	0.929	34.164	7.715	7.715	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.006	31.185	-0.209	-0.209	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.758	0.866	27.565	10.083	10.083	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.062	0.017	29.590	-0.260	-0.260	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.006	-0.014	30.878	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.055	-0.052	21.502	-0.378	-0.378	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.037	0.018	26.083	-0.401	-0.401	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.003	0.005	27.726	-0.220	-0.220	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.023	0.007	26.659	-0.080	-0.080	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.690	0.839	21.140	12.731	12.731	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.027	0.012	24.816	-0.256	-0.256	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.933	0.959	22.823	12.447	12.447	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.022	0.003	28.017	0.230	0.230	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.053	0.012	27.470	0.281	0.281	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.079	0.043	24.396	0.422	0.422	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.002	0.007	29.781	0.264	0.264	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.013	-0.012	33.273	0.263	0.263	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.015	-0.013	30.152	0.359	0.359	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.011	0.029	33.242	0.080	0.080	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.005	-0.004	35.119	0.253	0.253	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.041	-0.018	35.772	0.248	0.248	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.995	0.995	38.193	6.614	6.614	0.000	0.000	0.000	0.000
229	A	229	LYS	1	1.041	1.012	36.115	8.012	8.012	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.006	-0.005	38.065	-0.179	-0.179	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.046	0.036	39.806	-0.091	-0.091	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.042	0.028	35.050	-0.108	-0.108	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.954	0.965	35.315	7.920	7.920	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.032	-0.015	36.331	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.051	0.020	34.329	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.022	-0.018	30.128	-0.136	-0.136	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.884	0.949	32.841	8.484	8.484	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.058	0.020	35.458	0.018	0.018	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.816	0.926	27.110	10.798	10.798	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.847	-0.940	29.860	-10.290	-10.290	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.917	-0.944	33.489	-7.620	-7.620	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.024	-0.016	35.211	0.092	0.092	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.010	-0.006	29.915	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.836	-0.902	34.124	-8.611	-8.611	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.809	-0.930	36.446	-7.463	-7.463	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.030	-0.005	37.132	0.102	0.102	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.042	-0.026	32.880	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.850	0.916	30.890	9.479	9.479	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.845	0.930	36.885	7.925	7.925	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.004	0.027	39.824	0.193	0.193	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.035	0.004	41.497	0.218	0.218	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.034	-0.033	42.190	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.044	-0.031	43.498	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.017	0.026	39.790	0.033	0.033	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.029	-0.011	37.109	-0.206	-0.206	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.023	0.020	39.792	0.173	0.173	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.032	0.002	42.742	0.046	0.046	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.018	0.006	45.225	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.055	-0.015	40.798	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.056	0.023	43.429	0.021	0.021	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.043	0.010	44.089	-0.171	-0.171	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.806	-0.888	43.899	-6.843	-6.843	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.043	-0.037	40.522	-0.171	-0.171	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.005	0.017	39.316	-0.227	-0.227	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.030	0.019	39.386	-0.177	-0.177	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.864	0.939	37.763	7.366	7.366	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.027	-0.007	33.911	-0.250	-0.250	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.008	0.001	34.623	-0.277	-0.277	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.071	0.052	35.390	-0.190	-0.190	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.059	-0.031	30.233	-0.217	-0.217	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.043	-0.026	30.717	-0.276	-0.276	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.056	0.020	30.535	-0.274	-0.274	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.928	0.964	30.180	9.147	9.147	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.043	-0.015	24.631	-0.238	-0.238	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.011	-0.007	26.674	-0.324	-0.324	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.860	0.918	28.006	8.646	8.646	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.071	-0.048	24.503	-0.146	-0.146	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.019	-0.019	23.096	-0.441	-0.441	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.027	0.004	22.985	-0.444	-0.444	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.784	-0.848	22.113	-11.828	-11.828	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.043	0.001	24.137	0.137	0.137	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.824	0.865	21.664	12.181	12.181	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.057	-0.032	23.282	0.146	0.146	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.038	-0.029	26.719	0.087	0.087	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.000	-0.001	29.636	0.250	0.250	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.800	-0.863	29.268	-9.617	-9.617	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.024	-0.003	31.610	-0.177	-0.177	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.957	0.993	32.715	8.304	8.304	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.794	0.917	24.383	10.891	10.891	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.023	0.013	24.239	0.046	0.046	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.008	-0.018	23.098	-0.340	-0.340	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.867	0.940	16.070	17.502	17.502	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.040	0.033	21.222	0.224	0.224	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.027	0.018	21.483	-0.815	-0.815	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.051	-0.023	20.416	0.389	0.389	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.017	-0.016	19.407	-0.772	-0.772	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.026	0.005	12.171	-0.820	-0.820	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.084	-0.063	11.513	0.557	0.557	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.013	-0.040	10.972	-2.452	-2.452	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.959	0.990	8.445	18.417	18.417	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.052	-0.019	6.345	-2.033	-2.033	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.052	0.031	6.922	-4.366	-4.366	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.039	-0.018	8.918	-0.725	-0.725	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.015	-0.006	11.621	1.064	1.064	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.020	0.024	15.414	-0.202	-0.202	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.910	0.960	17.764	17.145	17.145	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.026	0.001	19.566	-0.082	-0.082	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.081	-0.048	20.589	-0.328	-0.328	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.002	-0.008	23.174	0.119	0.119	0.000	0.000	0.000	0.000
310	A	310	THR	0	0.031	0.022	26.994	0.061	0.061	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.035	-0.017	29.231	0.209	0.209	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.702	-0.847	27.648	-10.306	-10.306	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.908	0.956	27.257	9.231	9.231	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.787	-0.880	26.410	-11.356	-11.356	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.004	0.009	22.692	-0.669	-0.669	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.014	-0.010	22.442	-0.718	-0.718	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.874	0.934	23.105	10.794	10.794	0.000	0.000	0.000	0.000
318	A	318	PHE	0	0.018	0.023	17.092	-0.760	-0.760	0.000	0.000	0.000	0.000
319	A	319	ASN	0	0.026	-0.012	14.813	-1.286	-1.286	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.047	0.048	12.969	-0.117	-0.117	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.071	0.003	7.965	-0.542	-0.542	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.894	0.953	12.467	20.282	20.282	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.007	-0.011	15.718	-0.351	-0.351	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.008	0.006	14.564	0.831	0.831	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.022	0.011	9.857	-0.629	-0.629	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.027	0.028	10.695	1.841	1.841	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.913	0.934	12.124	15.552	15.552	0.000	0.000	0.000	0.000
328	A	328	PHE	0	-0.002	0.001	9.466	-0.636	-0.636	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.864	0.947	8.363	19.342	19.342	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.768	-0.876	9.227	-27.260	-27.260	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.009	-0.019	5.479	-3.783	-3.783	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.838	0.917	7.452	26.202	26.202	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.013	0.006	6.062	1.442	1.442	0.000	0.000	0.000	0.000
338	A	338	LYS	0	-0.005	0.002	8.345	2.401	2.401	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.925	0.950	4.931	49.655	49.655	0.000	0.000	0.000	0.000
340	A	340	PHE	0	0.002	0.001	7.436	1.515	1.515	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.033	-0.009	8.698	2.116	2.116	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.902	-0.948	11.085	-19.087	-19.087	0.000	0.000	0.000	0.000
343	A	343	SER	0	-0.100	-0.056	10.416	0.357	0.357	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.084	-0.052	12.423	0.953	0.953	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.048	-0.025	15.543	0.196	0.196	0.000	0.000	0.000	0.000
346	A	346	THR	-1	-0.931	-0.941	15.341	-14.632	-14.632	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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