FMO DATABASE

FMODB ID: RLNM8

Calculation Name: 1GV1-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GV1

Chain ID: A

ChEMBL ID:

UniProt ID: P0C890

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4194048.924572
FMO2-HF: Nuclear repulsion	4077742.404309
FMO2-HF: Total energy	-116306.520263
FMO2-MP2: Total energy	-116640.144158

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.
-183.444	-175.454	23.456	-12.827	-18.616	-0.133

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 : 0.763 / q_NPA : 0.869

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	ILE	0	-0.016	-0.012	2.904	0.403	2.866	0.353	-0.607	-2.209	-0.001
24	A	24	LEU	0	-0.032	-0.010	4.649	-2.280	-2.108	-0.001	-0.019	-0.151	0.000
25	A	25	ALA	0	-0.001	-0.006	2.460	-12.445	-10.639	1.804	-1.317	-2.293	-0.013
26	A	26	ARG	1	0.931	0.968	3.032	62.668	64.040	0.082	-0.218	-1.236	-0.002
27	A	27	GLU	-1	-0.880	-0.932	4.857	-32.320	-32.074	-0.001	-0.030	-0.215	0.000
71	A	71	ASP	-1	-0.839	-0.901	1.910	-117.865	-117.401	17.170	-9.640	-7.994	-0.113
72	A	72	ILE	0	-0.031	-0.022	3.660	5.187	6.086	0.231	-0.167	-0.962	0.000
73	A	73	VAL	0	0.018	0.004	6.081	-1.081	-1.078	-0.001	-0.003	0.002	0.000
236	A	236	VAL	0	0.011	0.008	5.745	-1.128	-1.055	-0.001	-0.004	-0.068	0.000
239	A	239	ILE	0	-0.017	0.011	3.997	-0.033	0.081	-0.001	-0.015	-0.098	0.000
240	A	240	VAL	0	-0.024	-0.032	2.387	-3.377	-3.161	3.822	-0.878	-3.160	-0.003
241	A	241	LEU	0	-0.048	-0.028	3.489	-2.180	-2.018	-0.001	0.071	-0.232	-0.001
4	A	4	THR	0	0.049	0.019	5.560	3.077	3.077	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.055	-0.025	9.396	0.720	0.720	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.030	0.020	11.779	0.761	0.761	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.029	0.022	15.430	0.576	0.576	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.011	0.001	17.219	-0.545	-0.545	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	0.009	19.144	0.656	0.656	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.017	-0.019	19.211	-0.755	-0.755	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.029	0.024	17.118	-0.353	-0.353	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.081	0.060	14.977	-0.709	-0.709	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.016	0.003	14.237	-1.086	-1.086	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.010	-0.022	15.150	-0.330	-0.330	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.044	-0.043	10.831	-0.388	-0.388	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.004	-0.001	10.269	-1.445	-1.445	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.074	0.025	10.407	-1.475	-1.475	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.943	0.974	12.056	16.782	16.782	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.004	-0.005	5.584	-0.476	-0.476	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.006	0.005	7.618	-2.334	-2.334	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.900	-0.941	9.208	-18.524	-18.524	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.859	0.906	9.357	20.669	20.669	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.837	0.927	8.127	20.478	20.478	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.014	-0.008	5.524	-5.879	-5.879	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.026	0.023	7.927	2.687	2.687	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.036	-0.014	10.962	0.034	0.034	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.012	0.016	13.690	0.744	0.744	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.825	-0.919	16.397	-13.667	-13.667	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.031	0.016	19.959	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.078	-0.036	23.135	0.518	0.518	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.878	-0.948	23.803	-12.129	-12.129	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.065	0.039	24.027	-0.456	-0.456	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.047	-0.023	21.887	-0.132	-0.132	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.002	0.000	18.094	-0.274	-0.274	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.024	0.015	18.355	-0.801	-0.801	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.018	0.013	19.832	-0.286	-0.286	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.879	0.926	18.482	13.582	13.582	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.025	0.011	15.704	-0.420	-0.420	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.018	-0.002	16.336	-0.750	-0.750	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.899	-0.942	18.993	-13.943	-13.943	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.049	-0.023	14.504	-0.703	-0.703	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.031	-0.015	13.576	-0.951	-0.951	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.923	-0.968	16.236	-13.252	-13.252	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.031	-0.017	17.229	0.680	0.680	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.018	0.017	15.591	0.086	0.086	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.029	-0.034	16.392	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.040	-0.013	19.349	0.527	0.527	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.024	0.013	16.527	0.314	0.314	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.058	-0.021	16.029	-0.646	-0.646	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.057	-0.019	11.291	-1.214	-1.214	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.869	-0.928	11.145	-20.464	-20.464	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.089	-0.049	7.170	-0.434	-0.434	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.952	0.967	8.841	30.179	30.179	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.002	0.007	9.953	-2.482	-2.482	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.005	0.008	11.901	1.884	1.884	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.003	0.005	13.719	-0.836	-0.836	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.030	-0.056	16.429	1.044	1.044	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.023	-0.038	18.255	0.203	0.203	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.879	-0.923	18.513	-15.628	-15.628	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.040	-0.010	16.323	-1.092	-1.092	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.012	0.029	14.969	-1.406	-1.406	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.818	-0.875	13.508	-21.069	-21.069	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.125	-0.087	11.068	-2.484	-2.484	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.009	0.017	10.432	-1.711	-1.711	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.943	-0.976	7.088	-32.354	-32.354	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.032	-0.014	5.640	-7.896	-7.896	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.014	-0.002	8.402	1.537	1.537	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.034	0.016	11.645	0.389	0.389	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.056	-0.053	15.115	0.836	0.836	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.024	0.021	17.825	0.816	0.816	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.035	0.027	20.692	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.020	-0.011	23.461	0.516	0.516	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.006	-0.008	24.859	0.218	0.218	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.947	0.941	26.946	9.051	9.051	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.865	0.963	30.774	8.407	8.407	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.054	0.012	32.874	0.173	0.173	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.046	0.034	36.098	0.082	0.082	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.044	-0.011	31.938	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.054	0.025	36.906	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.970	0.983	33.814	8.242	8.242	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.785	-0.917	33.476	-8.940	-8.940	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.925	-0.961	34.278	-8.742	-8.742	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.020	-0.017	28.089	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.011	0.017	29.273	-0.389	-0.389	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.025	0.016	29.979	-0.256	-0.256	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.897	0.956	29.351	9.109	9.109	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.018	-0.018	25.357	-0.310	-0.310	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.084	0.045	25.155	-0.494	-0.494	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.017	0.013	26.529	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.032	0.004	22.389	-0.323	-0.323	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.002	-0.003	20.140	-0.569	-0.569	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.888	0.939	21.020	10.483	10.483	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.935	-0.950	22.613	-12.491	-12.491	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.000	-0.010	17.213	-0.502	-0.502	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.035	-0.027	17.455	-1.181	-1.181	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.805	-0.876	18.351	-13.587	-13.587	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.045	-0.014	19.200	0.229	0.229	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.029	0.011	13.094	-0.508	-0.508	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.008	0.007	14.520	-1.689	-1.689	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.795	0.902	16.304	14.664	14.664	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.018	0.016	13.504	-0.151	-0.151	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.017	0.017	10.158	-3.106	-3.106	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.977	0.980	11.598	19.088	19.088	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.004	-0.014	11.231	1.800	1.800	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.049	0.053	8.442	-2.270	-2.270	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.040	-0.019	6.116	2.255	2.255	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.008	-0.005	8.834	-1.238	-1.238	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.004	0.001	8.845	1.021	1.021	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.003	-0.006	12.474	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.001	-0.020	15.405	0.250	0.250	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.016	-0.003	18.100	0.387	0.387	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	0.000	21.011	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.016	-0.003	24.388	0.120	0.120	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.073	0.034	18.987	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.869	-0.919	22.351	-12.164	-12.164	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.009	-0.001	23.769	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.052	-0.019	21.912	-0.152	-0.152	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.012	-0.023	17.777	-0.698	-0.698	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.051	0.038	19.959	-0.661	-0.661	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.023	-0.018	22.506	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.016	0.000	17.731	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.024	-0.010	17.757	-0.107	-0.107	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.000	-0.001	19.255	-0.228	-0.228	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.787	0.864	21.311	12.597	12.597	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.026	-0.022	16.363	-0.430	-0.430	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.002	0.004	18.349	-0.336	-0.336	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.033	-0.006	12.943	-0.106	-0.106	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.014	-0.003	14.874	0.752	0.752	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.850	0.918	15.577	12.272	12.272	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.835	-0.911	14.280	-15.280	-15.280	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.860	0.929	7.442	25.735	25.735	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.002	0.001	11.839	-1.163	-1.163	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.007	0.015	11.348	0.904	0.904	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.041	0.025	15.089	-0.574	-0.574	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.094	-0.032	15.524	0.429	0.429	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.064	0.012	17.493	0.383	0.383	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.063	0.031	21.189	0.188	0.188	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.012	0.005	16.851	0.346	0.346	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.002	0.002	20.266	0.262	0.262	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.813	-0.915	21.993	-10.756	-10.756	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.045	0.017	23.128	0.428	0.428	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.036	-0.013	22.103	0.255	0.255	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.881	0.953	24.251	11.221	11.221	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.081	0.052	27.418	0.269	0.269	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.899	0.933	21.475	12.178	12.178	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.059	-0.042	27.330	0.246	0.246	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.009	-0.025	29.114	0.243	0.243	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.040	0.021	30.692	0.264	0.264	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.006	-0.004	30.388	0.200	0.200	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.107	-0.052	32.444	0.118	0.118	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.943	-0.965	34.886	-7.383	-7.383	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.008	-0.012	35.125	0.181	0.181	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.015	0.016	35.805	0.100	0.100	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.039	-0.019	32.221	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.008	-0.007	28.076	-0.301	-0.301	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.050	0.009	25.903	-0.076	-0.076	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.080	-0.024	22.946	-0.654	-0.654	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.870	-0.933	25.041	-10.335	-10.335	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.018	0.006	27.251	0.290	0.290	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.046	-0.012	24.776	-0.870	-0.870	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.016	-0.003	25.708	0.395	0.395	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.065	-0.009	25.481	-0.448	-0.448	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.003	-0.011	25.410	0.348	0.348	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.013	-0.002	24.858	-0.501	-0.501	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.023	0.021	26.147	0.287	0.287	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.043	0.020	25.340	-0.478	-0.478	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.106	-0.067	23.899	-0.174	-0.174	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.026	0.007	28.551	0.176	0.176	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.914	-0.971	32.319	-8.229	-8.229	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.022	-0.008	30.391	0.127	0.127	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.066	0.009	28.235	-0.173	-0.173	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.028	0.005	29.592	0.348	0.348	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.007	-0.007	29.765	-0.298	-0.298	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.045	0.033	29.935	0.263	0.263	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.031	-0.006	31.488	-0.144	-0.144	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.827	0.910	33.881	8.160	8.160	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.014	-0.014	29.310	0.054	0.054	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.033	-0.011	29.362	-0.478	-0.478	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.031	-0.016	29.881	0.214	0.214	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.058	0.020	30.316	-0.308	-0.308	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.003	-0.004	30.480	0.223	0.223	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.039	-0.015	30.811	0.115	0.115	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.000	0.005	31.835	0.144	0.144	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.016	0.003	34.365	-0.206	-0.206	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.029	0.002	33.610	0.158	0.158	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.025	-0.022	36.373	0.085	0.085	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.907	-0.940	39.095	-7.250	-7.250	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.080	-0.034	36.535	0.082	0.082	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.017	-0.009	36.936	0.107	0.107	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.023	0.016	40.985	0.034	0.034	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.062	0.033	41.956	-0.171	-0.171	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.858	-0.941	41.982	-6.682	-6.682	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.090	-0.052	39.899	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.006	0.004	36.544	-0.218	-0.218	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.852	-0.924	37.480	-7.447	-7.447	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.891	0.944	38.672	6.849	6.849	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.011	0.001	34.666	-0.186	-0.186	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.008	0.019	33.969	-0.336	-0.336	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.798	-0.897	34.195	-8.256	-8.256	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.790	0.874	33.936	8.559	8.559	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.046	-0.040	29.151	-0.323	-0.323	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.780	0.879	30.631	8.166	8.166	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.008	-0.005	32.086	-0.164	-0.164	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.054	0.029	30.486	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.062	-0.035	28.335	-0.286	-0.286	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.003	-0.010	29.210	-0.066	-0.066	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.801	-0.865	32.420	-8.617	-8.617	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.017	-0.012	27.709	0.043	0.043	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.001	-0.003	29.894	0.050	0.050	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.847	-0.899	31.962	-7.886	-7.886	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.825	0.900	33.142	8.636	8.636	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.023	0.007	28.053	0.108	0.108	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.840	0.944	32.638	8.012	8.012	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.006	-0.019	32.084	0.053	0.053	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.002	0.012	28.388	-0.192	-0.192	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.024	-0.024	25.832	0.091	0.091	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.043	0.012	24.728	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.035	0.011	20.193	-0.204	-0.204	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.058	0.031	19.377	-0.473	-0.473	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.052	0.039	18.890	-0.590	-0.590	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.002	0.005	19.011	-0.489	-0.489	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.069	0.037	15.233	-0.585	-0.585	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.057	-0.043	14.186	-1.246	-1.246	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.011	-0.019	14.949	-0.375	-0.375	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.016	0.007	11.522	-0.421	-0.421	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.005	9.764	-1.167	-1.167	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.865	-0.899	10.386	-17.154	-17.154	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.007	-0.010	11.624	-0.107	-0.107	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.839	-0.901	6.487	-23.255	-23.255	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.028	-0.038	7.532	-0.469	-0.469	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.831	-0.894	6.287	-21.074	-21.074	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.881	0.936	8.219	21.004	21.004	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.757	0.860	10.816	22.065	22.065	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.844	0.912	13.024	17.339	17.339	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.020	0.013	15.023	-0.272	-0.272	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.001	-0.009	13.975	0.258	0.258	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.012	0.021	17.946	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	249	CYS	0	-0.056	-0.035	16.151	-0.560	-0.560	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.023	0.027	18.384	0.468	0.468	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.002	-0.016	16.937	-0.881	-0.881	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.040	0.030	19.514	0.602	0.602	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.043	-0.026	21.637	-0.268	-0.268	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.912	-0.961	23.268	-12.051	-12.051	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.013	0.009	26.198	0.201	0.201	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.029	0.021	24.483	0.292	0.292	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.016	-0.037	25.617	0.013	0.013	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.022	30.536	0.249	0.249	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.066	-0.021	28.453	0.180	0.180	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.800	-0.902	28.424	-10.163	-10.163	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.832	0.903	26.134	10.190	10.190	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.014	0.011	25.895	-0.357	-0.357	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.014	-0.012	18.744	-0.294	-0.294	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.031	0.012	23.214	0.391	0.391	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.034	0.028	21.953	-0.510	-0.510	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.014	0.003	21.497	0.575	0.575	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.011	-0.003	20.643	-0.631	-0.631	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.012	0.000	15.768	0.202	0.202	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.885	0.957	14.865	14.231	14.231	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.013	0.000	10.434	-0.338	-0.338	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.045	0.029	9.450	0.093	0.093	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.927	0.949	5.811	28.208	28.208	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.117	-0.056	6.478	-2.472	-2.472	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.017	0.023	8.869	0.641	0.641	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.013	-0.018	10.192	0.328	0.328	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.786	-0.889	10.802	-20.454	-20.454	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.024	-0.020	14.821	0.385	0.385	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.047	0.034	18.160	-0.374	-0.374	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.050	-0.027	19.229	0.127	0.127	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.821	-0.899	23.659	-9.447	-9.447	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.020	-0.012	26.461	0.123	0.123	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.024	0.012	29.165	0.151	0.151	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.008	-0.002	30.318	0.119	0.119	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.838	-0.902	33.759	-7.686	-7.686	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.033	-0.048	36.735	-0.141	-0.141	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.018	0.026	38.123	-0.078	-0.078	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.829	-0.924	33.199	-8.556	-8.556	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.050	-0.026	33.542	-0.242	-0.242	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.811	-0.911	34.444	-7.629	-7.629	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.047	-0.020	33.967	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.020	0.017	27.987	-0.151	-0.151	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.034	-0.034	31.764	0.032	0.032	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.895	0.958	33.874	7.735	7.735	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.045	-0.042	31.621	-0.098	-0.098	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.035	0.021	29.950	-0.104	-0.104	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.964	0.978	30.891	7.935	7.935	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.001	0.012	33.610	0.060	0.060	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.024	-0.009	27.102	-0.063	-0.063	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.864	-0.943	30.539	-9.534	-9.534	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.956	-0.974	32.061	-7.935	-7.935	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.004	-0.013	31.394	0.019	0.019	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.083	-0.039	28.410	-0.258	-0.258	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.860	0.935	30.711	8.969	8.969	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.054	-0.022	33.698	0.366	0.366	0.000	0.000	0.000	0.000
305	A	305	LEU	-1	-0.962	-0.963	29.034	-9.563	-9.563	0.000	0.000	0.000	0.000

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