FMO DATABASE

FMODB ID: RMN38

Calculation Name: 2PGX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PGX

Chain ID: A

ChEMBL ID:

UniProt ID: P68568

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3063612.498284
FMO2-HF: Nuclear repulsion	2969364.285841
FMO2-HF: Total energy	-94248.212443
FMO2-MP2: Total energy	-94523.696858

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.
-158.186	-148.68	18.314	-11.041	-16.778	-0.098

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 : 0.894

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	-0.021	-0.009	3.028	-0.703	2.300	0.172	-1.421	-1.754	-0.009
4	A	4	CYS	0	0.009	0.043	5.299	1.005	1.039	-0.001	-0.006	-0.027	0.000
24	A	24	GLY	0	0.015	0.021	4.272	-7.323	-6.946	-0.001	-0.147	-0.228	-0.001
25	A	25	LEU	0	-0.094	-0.054	1.944	-48.717	-45.937	8.083	-5.963	-4.900	-0.076
26	A	26	GLU	-1	-0.894	-0.962	3.319	-49.623	-48.259	0.015	-0.453	-0.926	-0.002
27	A	27	HIS	0	0.010	-0.015	4.708	-3.114	-3.127	-0.001	-0.016	0.030	0.000
119	A	119	ASN	0	0.019	-0.001	2.368	-6.979	-5.025	0.718	-0.926	-1.747	-0.011
120	A	120	PRO	0	0.059	0.027	2.408	1.897	1.410	4.923	-1.025	-3.411	0.002
121	A	121	VAL	0	0.029	0.010	2.594	0.007	0.261	3.006	-0.814	-2.446	-0.001
122	A	122	VAL	0	-0.052	-0.021	4.643	3.080	3.192	0.002	-0.025	-0.089	0.000
193	A	193	LEU	0	0.004	0.019	2.368	-1.131	-1.108	1.399	-0.237	-1.185	0.000
194	A	194	VAL	0	-0.045	-0.018	4.511	-2.439	-2.334	-0.001	-0.008	-0.095	0.000
5	A	5	LEU	0	-0.023	-0.014	7.030	0.680	0.680	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.008	-0.009	10.193	1.677	1.677	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.841	-0.898	13.797	-17.809	-17.809	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.801	-0.882	16.678	-15.410	-15.410	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.055	-0.048	18.302	0.951	0.951	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.013	-0.005	21.071	0.752	0.752	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.034	-0.039	21.423	0.397	0.397	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.006	0.001	21.025	0.462	0.462	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.871	-0.915	19.546	-15.750	-15.750	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.021	0.017	16.972	-0.169	-0.169	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.020	0.002	15.375	-1.527	-1.527	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.022	0.004	10.918	-1.463	-1.463	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.008	0.000	11.184	-2.784	-2.784	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	0.004	10.953	-2.104	-2.104	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.003	0.006	9.060	-1.375	-1.375	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.006	-0.013	7.176	-2.672	-2.672	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.007	-0.004	6.407	-5.920	-5.920	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.779	0.873	8.381	20.838	20.838	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.024	-0.012	5.971	0.922	0.922	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.856	-0.932	7.176	-34.324	-34.324	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.839	-0.908	8.950	-21.022	-21.022	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.867	-0.920	12.154	-18.788	-18.788	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.099	-0.052	5.831	1.999	1.999	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.025	0.004	9.137	1.771	1.771	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.051	-0.017	5.829	2.835	2.835	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.054	0.008	7.978	-1.429	-1.429	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.053	-0.016	6.842	0.836	0.836	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	-0.007	8.942	-0.334	-0.334	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.031	0.016	12.738	0.181	0.181	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.024	-0.019	15.133	0.927	0.927	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.015	-0.005	18.322	-0.286	-0.286	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.920	-0.952	20.392	-12.180	-12.180	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.803	0.886	16.045	15.464	15.464	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.038	0.045	10.250	-0.286	-0.286	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.852	-0.916	12.630	-15.550	-15.550	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.026	0.003	6.382	-1.286	-1.286	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.745	0.808	9.983	18.854	18.854	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.809	0.872	9.977	15.739	15.739	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.820	0.890	10.837	23.495	23.495	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.883	13.690	-16.265	-16.265	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.821	-0.881	15.531	-13.697	-13.697	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.095	0.037	17.163	0.038	0.038	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.927	0.971	18.338	11.111	11.111	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.041	-0.032	15.224	0.517	0.517	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.002	0.004	17.648	0.345	0.345	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.024	0.025	14.119	-0.749	-0.749	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.112	-0.051	10.108	1.057	1.057	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.043	0.018	12.651	-1.121	-1.121	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.007	0.015	12.590	0.792	0.792	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.822	-0.929	15.291	-12.728	-12.728	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.005	-0.011	16.984	0.299	0.299	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.036	0.035	21.640	0.465	0.465	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.029	0.014	23.211	0.555	0.555	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.011	-0.003	22.019	-0.226	-0.226	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.024	-0.030	20.611	0.373	0.373	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.033	0.012	17.674	0.176	0.176	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.084	0.055	22.117	0.355	0.355	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.020	-0.007	25.411	0.222	0.222	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.756	0.830	20.764	11.749	11.749	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.828	0.904	25.720	10.129	10.129	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.932	0.983	27.367	8.517	8.517	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.040	-0.036	29.611	0.360	0.360	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.003	0.013	28.255	0.145	0.145	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.000	-0.003	29.272	0.055	0.055	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.052	0.027	29.016	0.164	0.164	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.947	0.959	29.663	8.012	8.012	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.031	-0.013	31.990	0.148	0.148	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.797	-0.872	25.608	-10.370	-10.370	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.013	-0.006	27.525	0.080	0.080	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.076	0.039	22.835	0.095	0.095	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.049	0.025	26.074	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.867	0.927	28.663	8.471	8.471	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.007	0.008	26.932	0.172	0.172	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.017	0.012	25.382	0.063	0.063	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.008	-0.002	28.404	0.119	0.119	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.018	0.006	28.834	0.290	0.290	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.878	0.924	32.908	7.878	7.878	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.009	0.008	36.707	0.039	0.039	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.857	-0.928	37.551	-7.797	-7.797	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.056	-0.011	32.084	-0.185	-0.185	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.028	-0.003	31.799	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.025	-0.007	29.362	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.781	-0.875	27.825	-10.223	-10.223	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.066	-0.052	22.755	0.105	0.105	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.027	0.022	19.714	-0.208	-0.208	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.826	-0.920	16.673	-14.702	-14.702	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.005	-0.007	16.590	-0.639	-0.639	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.039	-0.021	13.009	-0.607	-0.607	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.050	0.044	13.403	0.083	0.083	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.031	0.011	9.950	0.723	0.723	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.060	-0.045	10.592	-0.315	-0.315	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.090	0.036	12.909	0.713	0.713	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.833	0.898	14.074	15.924	15.924	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.747	-0.849	18.138	-12.026	-12.026	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.054	0.026	18.502	0.540	0.540	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.073	0.034	20.040	0.404	0.404	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.017	0.015	21.805	0.501	0.501	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.015	-0.012	23.104	0.472	0.472	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.055	0.040	23.609	0.374	0.374	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.041	-0.026	25.264	0.361	0.361	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.105	-0.059	27.553	0.386	0.386	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.020	0.006	29.002	0.346	0.346	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.074	-0.017	27.172	0.149	0.149	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.886	0.935	26.734	10.100	10.100	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.039	-0.023	20.686	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.892	0.950	20.663	11.866	11.866	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.005	0.001	15.578	0.038	0.038	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.017	0.013	14.224	-0.213	-0.213	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.809	-0.894	8.318	-23.153	-23.153	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.750	0.820	8.051	21.326	21.326	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.018	0.008	6.812	2.218	2.218	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.044	0.029	7.886	2.074	2.074	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.036	-0.015	7.976	2.148	2.148	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.033	-0.021	11.044	1.827	1.827	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.797	-0.878	12.622	-19.382	-19.382	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.733	-0.851	13.721	-16.603	-16.603	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.000	-0.006	15.020	1.092	1.092	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.041	-0.029	16.851	1.005	1.005	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.022	0.005	18.083	0.826	0.826	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.781	0.861	16.195	16.490	16.490	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.005	-0.008	20.827	0.628	0.628	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.047	-0.060	21.128	0.414	0.414	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.001	0.014	24.348	0.441	0.441	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.832	-0.908	26.159	-9.980	-9.980	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.022	-0.015	27.770	0.113	0.113	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.903	-0.922	30.509	-9.046	-9.046	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.052	-0.057	24.469	0.090	0.090	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.025	0.042	26.345	-0.132	-0.132	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.014	-0.001	27.253	-0.223	-0.223	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.021	-0.015	26.245	-0.120	-0.120	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.045	-0.022	21.950	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.024	0.012	24.282	-0.638	-0.638	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.894	-0.946	24.961	-11.232	-11.232	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.770	0.887	26.106	10.006	10.006	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.017	-0.012	19.271	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.009	0.030	20.464	-0.488	-0.488	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.032	-0.014	12.649	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.003	0.001	15.825	0.144	0.144	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.057	-0.036	7.499	-2.589	-2.589	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.046	0.012	12.562	0.061	0.061	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.004	-0.004	11.990	-0.597	-0.597	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.022	0.009	13.041	0.873	0.873	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.010	-0.002	14.152	0.794	0.794	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.027	-0.012	16.219	0.452	0.452	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.088	0.043	16.479	0.796	0.796	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.066	-0.027	18.349	0.451	0.451	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.011	-0.018	20.086	0.794	0.794	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.898	-0.944	20.814	-13.576	-13.576	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.087	-0.031	19.256	0.156	0.156	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.013	0.024	23.187	0.668	0.668	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.023	0.000	25.988	-0.239	-0.239	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.862	0.906	27.258	9.583	9.583	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.009	0.023	24.648	0.324	0.324	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.006	0.011	27.725	0.176	0.176	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.041	-0.027	25.571	0.172	0.172	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.034	0.027	21.267	-0.311	-0.311	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.054	-0.049	18.686	0.695	0.695	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.020	0.005	18.126	-0.598	-0.598	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.855	-0.948	16.345	-13.351	-13.351	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.031	0.030	13.646	-0.711	-0.711	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.015	-0.011	10.021	1.481	1.481	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.034	0.009	12.722	-0.178	-0.178	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.030	0.004	14.589	-0.154	-0.154	0.000	0.000	0.000	0.000
176	A	176	HIS	1	0.924	0.976	11.139	17.562	17.562	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.916	0.943	16.020	13.266	13.266	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.062	0.026	19.699	-0.380	-0.380	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.921	0.957	19.810	11.034	11.034	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.044	0.043	15.595	-0.218	-0.218	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.030	-0.030	16.858	-0.147	-0.147	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.003	0.000	17.309	0.015	0.015	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.042	0.024	19.271	0.053	0.053	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.774	0.883	18.012	12.252	12.252	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.950	0.976	17.106	12.669	12.669	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.723	-0.873	14.722	-13.725	-13.725	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.018	0.027	13.143	-0.780	-0.780	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.791	0.901	12.904	13.816	13.816	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.044	0.017	10.220	-0.570	-0.570	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.060	0.027	8.373	-1.183	-1.183	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.041	-0.039	7.946	-0.985	-0.985	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.037	-0.009	9.381	0.410	0.410	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.004	6.260	2.374	2.374	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.058	-0.051	8.558	0.137	0.137	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.764	-0.848	10.093	-21.988	-21.988	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.044	-0.033	11.433	1.266	1.266	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.755	-0.836	13.505	-19.106	-19.106	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.008	0.000	15.089	0.541	0.541	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.843	-0.926	16.364	-12.541	-12.541	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.013	-0.006	18.988	0.570	0.570	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.009	-0.006	15.187	0.085	0.085	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.050	-0.017	19.555	0.324	0.324	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.887	-0.943	23.080	-10.324	-10.324	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.037	0.021	20.759	0.314	0.314	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.017	0.008	21.794	0.171	0.171	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.878	0.923	23.573	10.173	10.173	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.012	0.037	26.405	0.392	0.392	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.017	0.010	22.610	0.345	0.345	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.015	-0.011	26.355	0.303	0.303	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.010	-0.003	28.016	0.370	0.370	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.879	0.940	30.782	8.823	8.823	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.841	0.923	28.520	9.234	9.234	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.047	0.035	23.781	-0.292	-0.292	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.032	-0.020	24.274	0.408	0.408	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.030	0.012	20.602	-0.484	-0.484	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.792	0.915	18.329	13.406	13.406	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.849	0.922	18.832	11.947	11.947	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.022	0.011	19.608	0.341	0.341	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.840	-0.934	22.479	-9.458	-9.458	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.060	-0.048	25.257	-0.184	-0.184	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.034	0.016	22.260	0.021	0.021	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.069	0.026	23.368	0.205	0.205	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.028	0.026	23.957	-0.398	-0.398	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.025	-0.002	19.367	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.021	-0.006	22.728	0.365	0.365	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.077	-0.033	24.401	0.350	0.350	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.002	0.012	27.003	0.449	0.449	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.022	0.012	28.694	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.002	-0.029	29.617	0.144	0.144	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.019	0.002	32.340	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.052	-0.013	32.806	0.265	0.265	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.062	0.020	29.907	-0.301	-0.301	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.056	-0.016	29.287	0.289	0.289	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.030	0.006	28.829	-0.331	-0.331	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.012	-0.011	27.025	0.120	0.120	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.952	0.975	27.907	8.864	8.864	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.008	0.006	25.334	-0.237	-0.237	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.040	-0.020	22.880	-0.390	-0.390	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.763	0.852	24.888	10.449	10.449	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.012	-0.017	22.551	-0.435	-0.435	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.727	-0.828	25.480	-9.612	-9.612	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.034	-0.023	26.460	-0.318	-0.318	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.016	-0.018	25.810	0.205	0.205	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.003	0.002	29.952	-0.080	-0.080	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.001	0.003	29.925	-0.227	-0.227	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.018	-0.005	30.713	0.347	0.347	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.043	-0.019	32.781	-0.158	-0.158	0.000	0.000	0.000	0.000
250	A	250	VAL	-1	-0.895	-0.936	33.981	-8.424	-8.424	0.000	0.000	0.000	0.000

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