FMO DATABASE

FMODB ID: 3G5ML

Calculation Name: 1ZMB-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZMB

Chain ID: A

ChEMBL ID:

UniProt ID: Q97LM8

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	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4181663.822891
FMO2-HF: Nuclear repulsion	4066900.371865
FMO2-HF: Total energy	-114763.451026
FMO2-MP2: Total energy	-115094.441546

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.
-215.906	-215.264	22.993	-10.688	-12.948	-0.096

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 : 0.790 / q_NPA : 0.890

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	0.885	0.943	2.087	53.561	55.094	6.356	-2.450	-5.439	-0.006
4	A	4	SER	0	0.010	-0.009	4.655	2.855	2.935	-0.001	-0.020	-0.059	0.000
71	A	71	ASP	-1	-0.845	-0.893	1.734	-122.516	-124.826	14.340	-7.213	-4.816	-0.083
72	A	72	ILE	0	-0.023	-0.010	3.793	12.189	12.785	0.001	-0.191	-0.406	0.000
109	A	109	SER	0	-0.092	-0.069	4.389	-3.670	-3.596	-0.001	-0.024	-0.051	0.000
110	A	110	GLU	-1	-0.846	-0.923	3.001	-30.561	-29.945	2.298	-0.801	-2.113	-0.007
111	A	111	LEU	0	-0.010	0.009	4.724	-0.749	-0.696	0.000	0.011	-0.064	0.000
5	A	5	PHE	0	0.006	-0.002	8.271	0.815	0.815	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.004	0.011	11.588	0.374	0.374	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.043	0.001	14.810	0.629	0.629	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.021	0.004	18.031	0.451	0.451	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.036	0.010	21.223	0.097	0.097	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.050	0.013	24.972	0.203	0.203	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.026	-0.013	26.023	-0.435	-0.435	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.033	-0.024	27.256	-0.242	-0.242	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.000	0.042	20.454	-0.496	-0.496	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.048	-0.021	22.474	-0.520	-0.520	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.022	0.004	23.579	-0.378	-0.378	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.812	0.859	25.434	11.008	11.008	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.036	0.051	28.088	0.377	0.377	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.002	-0.004	28.949	-0.275	-0.275	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.036	0.001	27.046	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.037	-0.010	29.063	-0.213	-0.213	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.935	-0.972	31.327	-9.154	-9.154	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.031	-0.019	26.385	0.045	0.045	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.012	0.028	25.418	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.025	0.014	21.278	-0.173	-0.173	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.008	0.002	17.502	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.008	-0.009	18.623	-0.373	-0.373	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.018	-0.036	12.845	-1.209	-1.209	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.839	-0.936	11.499	-23.011	-23.011	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.781	0.883	7.080	32.304	32.304	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.015	0.013	9.239	-2.550	-2.550	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.023	-0.017	9.139	0.062	0.062	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.056	-0.004	12.259	0.465	0.465	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.018	0.027	12.656	-0.320	-0.320	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.832	0.899	15.132	17.358	17.358	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.031	-0.031	17.476	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.096	0.057	16.120	0.128	0.128	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.952	0.982	13.041	16.514	16.514	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.011	0.005	8.110	1.394	1.394	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.001	-0.007	12.242	0.669	0.669	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.018	0.007	13.786	-0.885	-0.885	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.009	0.018	14.566	1.686	1.686	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.032	-0.007	16.331	0.676	0.676	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.779	-0.884	20.090	-14.162	-14.162	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.010	-0.004	22.445	0.328	0.328	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.012	0.007	17.537	-0.216	-0.216	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.024	-0.012	20.369	-0.833	-0.833	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.003	0.011	22.101	0.645	0.645	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.670	-0.801	25.177	-11.187	-11.187	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.753	0.838	27.041	10.685	10.685	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.000	0.005	29.479	-0.250	-0.250	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.014	-0.010	31.441	0.148	0.148	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.054	-0.033	26.002	0.166	0.166	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.011	-0.015	26.873	0.161	0.161	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.062	-0.020	24.163	-0.537	-0.537	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.007	-0.015	20.991	0.213	0.213	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.008	0.009	19.345	-0.358	-0.358	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.024	-0.002	16.437	-0.548	-0.548	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.032	0.021	16.285	-1.177	-1.177	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.016	-0.042	17.261	-0.892	-0.892	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.033	0.008	12.360	-0.386	-0.386	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.026	0.001	12.678	-1.028	-1.028	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.807	-0.883	12.938	-20.114	-20.114	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.012	0.009	14.843	-0.697	-0.697	0.000	0.000	0.000	0.000
64	A	64	TRP	0	0.013	0.001	5.429	-0.387	-0.387	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.043	-0.032	10.207	-1.722	-1.722	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.034	0.010	11.203	-0.863	-0.863	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.887	0.961	12.830	19.374	19.374	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.053	-0.014	7.196	-0.789	-0.789	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.008	-0.019	8.179	-2.267	-2.267	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.934	-0.952	5.650	-36.505	-36.505	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.021	0.015	5.351	-4.046	-4.046	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.032	0.011	7.912	2.216	2.216	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.025	-0.033	9.636	0.966	0.966	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.053	0.009	11.474	0.551	0.551	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.049	-0.023	14.980	0.595	0.595	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.016	0.004	18.731	0.154	0.154	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.004	0.016	20.954	0.491	0.491	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.764	-0.859	23.400	-10.553	-10.553	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.005	-0.010	27.080	0.235	0.235	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.056	-0.032	30.022	0.216	0.216	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.006	0.022	28.694	0.144	0.144	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.007	-0.041	30.972	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.033	-0.037	28.086	-0.224	-0.224	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.861	-0.926	30.490	-8.689	-8.689	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.832	-0.885	31.079	-9.246	-9.246	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.061	-0.044	22.785	-0.431	-0.431	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.018	0.021	27.092	-0.279	-0.279	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.004	-0.006	25.946	-0.133	-0.133	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.911	-0.952	27.169	-9.510	-9.510	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.064	0.044	29.342	0.122	0.122	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.042	-0.037	27.712	-0.321	-0.321	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.037	0.016	25.943	-0.363	-0.363	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.043	0.038	22.550	-0.579	-0.579	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.864	0.909	22.508	9.817	9.817	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.002	0.016	21.908	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.050	0.008	19.786	-0.650	-0.650	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.023	-0.008	18.137	-0.919	-0.919	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.044	-0.015	17.746	-0.440	-0.440	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.908	-0.959	17.175	-16.429	-16.429	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.010	-0.014	14.042	-1.306	-1.306	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.881	0.932	12.988	13.189	13.189	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.010	-0.001	13.347	-0.521	-0.521	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.007	0.002	10.965	-1.313	-1.313	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.065	0.000	8.672	-2.164	-2.164	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.938	-0.952	8.922	-20.056	-20.056	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.067	-0.037	7.335	-1.047	-1.047	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.031	-0.034	6.223	-0.242	-0.242	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.033	0.000	8.448	1.123	1.123	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.040	-0.012	12.231	-0.349	-0.349	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.005	14.859	0.477	0.477	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.044	0.016	18.013	0.112	0.112	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.052	-0.031	21.660	0.048	0.048	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.011	0.002	24.838	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.064	0.042	27.987	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.813	-0.888	30.887	-9.686	-9.686	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.016	-0.020	33.247	0.350	0.350	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.781	-0.884	32.875	-9.034	-9.034	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.049	-0.040	35.198	0.069	0.069	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.014	-0.005	37.549	0.182	0.182	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.005	0.004	40.966	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.051	-0.025	42.029	0.073	0.073	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.004	-0.001	37.625	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.128	0.032	35.951	-0.143	-0.143	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.886	0.945	36.274	6.836	6.836	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.045	-0.020	36.473	0.077	0.077	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.009	0.004	28.974	-0.146	-0.146	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.021	0.001	30.366	-0.335	-0.335	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.898	0.940	30.134	8.389	8.389	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.803	0.898	30.758	8.774	8.774	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.048	0.018	24.714	-0.195	-0.195	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.002	0.009	25.751	-0.354	-0.354	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.026	0.010	25.518	-0.264	-0.264	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.002	0.014	23.340	-0.300	-0.300	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.024	0.004	20.248	-0.534	-0.534	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.910	-0.949	20.726	-11.244	-11.244	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.010	-0.009	21.471	-0.292	-0.292	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.005	-0.004	18.053	-0.411	-0.411	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.801	0.901	15.947	14.391	14.391	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.854	0.937	16.629	11.274	11.274	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.900	-0.956	17.836	-13.212	-13.212	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.047	-0.032	13.861	-0.309	-0.309	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.053	-0.013	11.920	-0.333	-0.333	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.027	0.020	10.629	-0.885	-0.885	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.001	-0.005	13.171	0.620	0.620	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.881	-0.949	12.669	-17.304	-17.304	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.009	0.027	10.476	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.031	-0.007	12.397	1.172	1.172	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.005	0.004	15.000	-0.716	-0.716	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.050	-0.022	15.722	0.564	0.564	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.004	-0.005	19.573	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.019	0.015	23.048	0.112	0.112	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.033	-0.018	25.383	0.261	0.261	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.007	-0.003	28.998	-0.168	-0.168	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.076	0.031	31.605	0.112	0.112	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.834	-0.908	33.275	-8.397	-8.397	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.014	0.010	32.384	0.323	0.323	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.016	0.004	33.945	0.216	0.216	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.010	0.005	38.380	0.127	0.127	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.777	0.895	40.278	7.892	7.892	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.834	-0.939	41.907	-6.797	-6.797	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.828	0.898	41.620	7.157	7.157	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.012	0.016	38.802	0.080	0.080	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.071	0.056	38.520	-0.103	-0.103	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.816	0.909	39.277	6.746	6.746	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.011	42.118	0.122	0.122	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.036	0.003	37.419	0.017	0.017	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.025	-0.014	39.513	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.863	-0.932	40.093	-7.269	-7.269	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.014	-0.027	35.326	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.017	0.011	35.627	-0.097	-0.097	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.067	-0.041	37.334	0.017	0.017	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.055	0.036	32.076	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.005	0.018	32.213	-0.396	-0.396	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.891	0.951	32.395	7.745	7.745	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.862	-0.917	32.902	-8.643	-8.643	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.010	0.003	27.291	-0.192	-0.192	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.046	-0.026	28.325	-0.211	-0.211	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.823	0.911	29.375	8.422	8.422	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.039	0.011	23.848	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.007	-0.012	24.970	-0.265	-0.265	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.082	-0.046	25.454	-0.134	-0.134	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.861	-0.909	27.820	-9.101	-9.101	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.037	-0.015	24.279	-0.157	-0.157	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.841	-0.924	20.763	-12.253	-12.253	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.046	-0.008	17.098	-0.764	-0.764	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.010	0.020	18.629	-0.671	-0.671	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.008	-0.003	17.818	-0.081	-0.081	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.030	0.010	22.148	-0.088	-0.088	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.001	0.004	21.885	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.024	-0.002	25.163	0.361	0.361	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.047	0.026	27.938	-0.274	-0.274	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.030	0.003	29.982	0.342	0.342	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.025	-0.021	31.855	-0.242	-0.242	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.069	0.001	27.762	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.071	-0.066	32.165	0.280	0.280	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.013	-0.015	32.893	-0.173	-0.173	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.055	0.023	32.289	0.172	0.172	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.011	-0.003	35.738	0.176	0.176	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.768	-0.868	35.621	-8.611	-8.611	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.020	-0.004	38.099	0.192	0.192	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.039	-0.034	34.218	0.051	0.051	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.031	-0.019	30.848	-0.416	-0.416	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.004	0.005	27.558	0.259	0.259	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.746	-0.824	29.972	-9.988	-9.988	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.044	0.005	28.199	-0.380	-0.380	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.001	0.003	27.434	-0.485	-0.485	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.010	-0.015	27.965	-0.333	-0.333	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.014	-0.012	24.277	-0.300	-0.300	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.792	0.880	22.502	12.998	12.998	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.939	0.991	23.204	9.765	9.765	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.003	0.004	24.030	-0.409	-0.409	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.051	0.026	20.247	-0.272	-0.272	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.006	-0.004	19.220	-0.813	-0.813	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.721	0.824	20.641	10.730	10.730	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.024	-0.025	18.450	0.026	0.026	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.011	0.004	12.763	-0.662	-0.662	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.903	-0.960	17.125	-14.584	-14.584	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.003	0.000	19.896	0.099	0.099	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.006	-0.013	10.279	-0.179	-0.179	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.034	-0.016	12.595	-0.311	-0.311	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.059	-0.036	15.411	-0.419	-0.419	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.811	0.900	13.314	18.081	18.081	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.887	0.957	18.803	13.252	13.252	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.059	0.037	22.293	-0.319	-0.319	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.050	-0.024	23.051	0.093	0.093	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.032	0.014	26.060	0.077	0.077	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.885	-0.944	29.824	-9.536	-9.536	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.040	-0.021	28.602	-0.377	-0.377	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.024	0.008	22.854	0.120	0.120	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.008	-0.008	27.560	0.104	0.104	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.000	-0.004	25.598	0.109	0.109	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.732	-0.837	26.284	-11.357	-11.357	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.002	-0.016	26.659	-0.411	-0.411	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.857	-0.918	27.619	-11.333	-11.333	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.037	-0.020	21.752	-0.343	-0.343	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.029	-0.007	22.786	-0.585	-0.585	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.035	-0.026	24.077	-0.346	-0.346	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.013	-0.011	22.625	-0.139	-0.139	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.027	-0.007	18.312	-0.052	-0.052	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.017	-0.020	20.925	-0.351	-0.351	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.014	0.006	23.408	0.229	0.229	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.771	0.876	15.871	18.719	18.719	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.010	-0.002	20.706	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.018	-0.008	18.836	-0.224	-0.224	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.019	-0.009	14.915	1.136	1.136	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.961	0.974	18.015	14.666	14.666	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.020	0.014	15.763	0.618	0.618	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.692	-0.812	15.393	-18.624	-18.624	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.963	0.976	18.409	14.169	14.169	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.022	0.013	20.942	0.720	0.720	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.043	-0.011	18.859	0.427	0.427	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.025	0.007	21.007	0.513	0.513	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.935	0.985	23.696	11.569	11.569	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.023	-0.027	23.355	0.507	0.507	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.030	-0.008	23.692	0.178	0.178	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.844	-0.927	25.698	-10.710	-10.710	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.023	-0.012	28.752	0.448	0.448	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.020	-0.007	27.213	0.312	0.312	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.069	-0.034	27.824	0.194	0.194	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.022	-0.006	31.058	0.294	0.294	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.812	0.898	29.366	10.964	10.964	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.014	0.013	30.403	0.139	0.139	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.021	-0.001	34.849	-0.062	-0.062	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.038	0.020	31.816	-0.364	-0.364	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.887	-0.943	33.868	-8.577	-8.577	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.906	-0.944	34.331	-8.902	-8.902	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.015	0.002	26.614	-0.227	-0.227	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.002	-0.011	30.203	-0.385	-0.385	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.042	-0.016	31.469	-0.205	-0.205	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.812	-0.904	29.426	-10.356	-10.356	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.014	0.002	25.763	-0.383	-0.383	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.041	-0.017	27.539	-0.356	-0.356	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.808	0.886	29.914	9.964	9.964	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.007	-0.004	23.658	-0.161	-0.161	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.116	-0.061	25.310	-0.879	-0.879	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.031	-0.028	26.597	-0.258	-0.258	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.947	-0.953	26.248	-11.080	-11.080	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.116	-0.054	27.377	0.021	0.021	0.000	0.000	0.000	0.000
284	A	284	GLU	-2	-1.896	-1.934	22.231	-26.424	-26.424	0.000	0.000	0.000	0.000

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