FMO DATABASE

FMODB ID: NLYMQ

Calculation Name: 4XPU-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XPU

Chain ID: A

ChEMBL ID:

UniProt ID: P68739

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2425919.441844
FMO2-HF: Nuclear repulsion	2345104.318332
FMO2-HF: Total energy	-80815.123512
FMO2-MP2: Total energy	-81049.787711

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.
54.877	56.557	11.96	-4.235	-9.405	-0.033

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 : 0.841 / q_NPA : 0.917

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	0.054	0.028	2.264	1.671	4.803	2.584	-1.869	-3.847	-0.013
4	A	4	ALA	0	0.044	0.003	1.901	5.152	3.638	9.283	-2.708	-5.061	-0.019
5	A	5	SER	0	0.054	0.025	3.243	4.376	4.438	0.093	0.342	-0.497	-0.001
6	A	6	LEU	0	0.022	0.022	5.659	4.974	4.974	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.870	0.930	5.720	27.070	27.070	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.006	0.004	7.266	2.630	2.630	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.100	0.041	9.257	3.967	3.967	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.026	0.026	10.518	1.103	1.103	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.027	-0.023	11.230	1.517	1.517	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.911	-0.932	13.323	-19.940	-19.940	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.024	0.010	14.781	1.181	1.181	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.029	-0.027	15.971	0.983	0.983	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.069	-0.042	17.136	0.944	0.944	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.023	-0.015	19.173	0.692	0.692	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.056	-0.013	20.503	0.484	0.484	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.019	0.003	22.988	0.280	0.280	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.840	0.895	21.887	12.194	12.194	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.799	-0.880	28.305	-9.224	-9.224	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.754	-0.846	31.689	-8.838	-8.838	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.830	0.894	29.610	10.158	10.158	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.038	0.017	33.849	-0.238	-0.238	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.873	-0.916	35.154	-8.981	-8.981	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.764	0.857	37.861	7.841	7.841	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.883	-0.929	39.896	-7.717	-7.717	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.018	-0.021	41.867	0.152	0.152	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.031	-0.007	39.293	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.831	-0.905	41.400	-6.967	-6.967	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.070	-0.036	39.239	0.096	0.096	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.003	-0.003	37.240	-0.190	-0.190	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.032	0.006	33.500	0.087	0.087	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.045	-0.020	33.340	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.023	-0.019	28.907	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.865	-0.933	28.868	-10.334	-10.334	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.024	-0.022	23.317	-0.240	-0.240	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.016	0.021	25.574	0.109	0.109	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.041	-0.030	19.841	-0.395	-0.395	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.750	-0.842	24.870	-9.922	-9.922	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.011	-0.005	25.578	-0.363	-0.363	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.012	0.008	25.442	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.043	-0.018	21.609	-0.444	-0.444	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.911	-0.943	21.110	-15.303	-15.303	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.021	-0.003	22.717	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.042	-0.021	21.259	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.806	0.868	23.682	9.839	9.839	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.018	0.003	25.943	-0.280	-0.280	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.014	0.010	27.858	0.259	0.259	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.000	0.003	28.302	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.017	-0.014	32.565	0.276	0.276	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.021	0.011	35.673	-0.176	-0.176	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.005	-0.010	38.238	0.199	0.199	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.882	0.936	41.072	6.525	6.525	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.036	-0.001	41.942	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.032	0.005	44.018	0.063	0.063	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.065	-0.074	46.119	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.020	-0.016	41.685	0.036	0.036	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.823	-0.857	44.180	-6.551	-6.551	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.007	-0.003	40.436	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.035	-0.020	41.738	0.177	0.177	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.779	-0.835	37.917	-8.299	-8.299	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.003	-0.001	37.112	-0.105	-0.105	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.830	0.908	33.904	8.736	8.736	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.009	0.011	31.790	-0.206	-0.206	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.018	0.020	28.196	0.093	0.093	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.796	0.845	27.363	9.826	9.826	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.003	0.012	21.514	0.105	0.105	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.037	0.021	22.359	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.054	-0.039	17.635	-0.395	-0.395	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.018	0.013	15.744	-0.361	-0.361	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.008	0.007	10.418	-1.627	-1.627	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.076	0.048	11.674	1.434	1.434	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.032	-0.003	13.525	-0.628	-0.628	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.019	0.008	8.094	-1.031	-1.031	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.017	0.000	10.410	0.621	0.621	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.013	-0.007	10.888	-1.209	-1.209	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.013	-0.007	7.016	-0.579	-0.579	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.008	0.008	12.217	-0.460	-0.460	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.064	0.030	15.676	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.028	-0.022	11.808	0.194	0.194	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.818	0.911	14.580	17.294	17.294	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.859	-0.944	16.994	-13.948	-13.948	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.039	0.026	18.325	0.617	0.617	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.017	0.000	17.785	0.614	0.614	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.021	0.021	20.826	0.515	0.515	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.022	0.004	23.017	0.538	0.538	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	0.006	22.362	0.434	0.434	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.022	0.008	24.906	0.485	0.485	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.014	-0.010	26.832	0.434	0.434	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.052	0.011	27.853	0.507	0.507	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.948	-0.972	27.200	-11.238	-11.238	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.070	-0.025	30.338	0.275	0.275	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.055	-0.013	32.628	0.377	0.377	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.065	-0.070	35.089	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.013	-0.002	37.940	0.156	0.156	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.835	0.906	32.023	9.563	9.563	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.054	-0.012	33.749	0.215	0.215	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.728	-0.870	35.184	-8.180	-8.180	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.030	-0.016	33.399	-0.126	-0.126	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.011	-0.003	29.681	0.144	0.144	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.015	-0.016	31.334	-0.108	-0.108	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.016	-0.003	25.488	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.817	-0.902	28.687	-10.089	-10.089	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.022	0.006	25.091	-0.403	-0.403	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.064	-0.017	22.333	0.129	0.129	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.068	0.043	23.027	-0.301	-0.301	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.036	0.017	21.695	-0.585	-0.585	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.004	-0.021	22.164	-0.193	-0.193	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.025	0.008	15.141	0.154	0.154	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.014	-0.027	16.067	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.765	0.874	9.571	21.343	21.343	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.755	0.880	15.368	12.426	12.426	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.037	0.024	14.800	0.198	0.198	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.020	-0.003	17.120	-0.577	-0.577	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.025	0.011	19.802	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.029	0.024	21.053	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.022	-0.027	20.756	0.241	0.241	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.035	-0.006	14.668	0.062	0.062	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.043	0.004	19.723	-0.273	-0.273	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.034	0.019	22.864	0.096	0.096	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.036	-0.017	19.567	0.193	0.193	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.051	-0.035	17.787	-0.157	-0.157	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.024	-0.006	22.262	0.076	0.076	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.858	-0.911	25.576	-10.749	-10.749	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.037	0.021	27.360	0.482	0.482	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.008	0.018	28.999	-0.312	-0.312	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.021	-0.017	26.736	0.089	0.089	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.022	-0.003	28.810	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.028	0.018	26.883	-0.129	-0.129	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.028	-0.020	27.777	0.314	0.314	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.020	0.028	26.874	0.063	0.063	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.807	0.874	28.875	9.939	9.939	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.939	0.968	27.406	9.963	9.963	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.942	0.984	24.604	10.483	10.483	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.028	0.003	19.782	-0.137	-0.137	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.074	-0.041	20.909	-0.223	-0.223	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.074	0.035	23.001	0.325	0.325	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.905	0.947	25.492	9.587	9.587	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.048	0.023	29.034	-0.138	-0.138	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.883	-0.933	32.575	-7.629	-7.629	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.055	-0.043	36.043	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.006	0.011	37.069	0.152	0.152	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.005	-0.009	39.747	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.005	-0.015	42.758	-0.124	-0.124	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.802	-0.874	44.740	-6.658	-6.658	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.054	-0.035	43.932	-0.164	-0.164	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.032	0.001	43.118	0.141	0.141	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.008	0.018	41.571	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.002	-0.010	37.364	-0.195	-0.195	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.030	0.024	35.955	0.110	0.110	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.033	0.032	32.870	-0.190	-0.190	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.074	-0.038	26.501	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.037	0.023	28.620	-0.306	-0.306	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.789	-0.920	21.750	-12.398	-12.398	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.816	0.905	19.086	12.683	12.683	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.033	0.036	24.617	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.784	-0.861	23.382	-11.822	-11.822	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.012	-0.014	27.237	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.087	-0.041	23.172	-0.194	-0.194	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.002	-0.019	27.003	-0.143	-0.143	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.008	0.000	29.710	0.169	0.169	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.047	-0.019	31.518	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.083	0.036	33.988	0.186	0.186	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.760	0.871	37.244	7.159	7.159	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.006	-0.006	38.918	0.208	0.208	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.902	0.934	40.784	6.913	6.913	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.059	0.020	42.891	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.939	0.958	44.167	6.226	6.226	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.025	0.021	39.738	-0.088	-0.088	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.017	0.007	35.502	0.075	0.075	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.010	0.016	34.408	0.027	0.027	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.020	0.013	33.381	-0.207	-0.207	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.011	-0.019	28.901	0.097	0.097	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.003	0.014	29.597	-0.280	-0.280	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.028	0.007	26.487	0.081	0.081	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.005	0.012	26.742	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.035	0.012	24.971	-0.413	-0.413	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.012	-0.023	24.488	-0.704	-0.704	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.803	0.901	26.638	10.422	10.422	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.022	0.022	29.796	0.402	0.402	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.002	-0.011	30.250	-0.285	-0.285	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.011	-0.027	30.656	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.835	-0.906	32.217	-8.251	-8.251	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.016	-0.042	35.524	0.233	0.233	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.001	0.008	32.001	0.069	0.069	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.031	-0.014	34.013	0.058	0.058	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.023	0.010	36.277	0.147	0.147	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.006	-0.003	36.059	0.266	0.266	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.017	-0.001	34.146	0.073	0.073	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.032	-0.028	37.353	0.199	0.199	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.898	0.960	40.837	7.573	7.573	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.012	0.010	38.808	0.086	0.086	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.042	-0.005	38.513	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	194	LYS	1	1.016	0.999	42.479	6.728	6.728	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.009	0.016	45.189	0.035	0.035	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.025	-0.008	41.653	0.072	0.072	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.833	0.887	33.492	8.535	8.535	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.019	0.032	34.285	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.023	0.021	35.632	0.214	0.214	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.753	-0.862	37.679	-7.408	-7.408	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.027	0.025	35.368	-0.048	-0.048	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.053	0.010	31.907	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.757	0.854	34.490	7.414	7.414	0.000	0.000	0.000	0.000
204	A	204	TRP	0	0.017	-0.007	37.475	0.116	0.116	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.018	0.000	32.665	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.815	-0.911	32.716	-9.370	-9.370	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.096	-0.041	34.561	0.071	0.071	0.000	0.000	0.000	0.000
208	A	208	VAL	-1	-0.865	-0.878	34.894	-8.817	-8.817	0.000	0.000	0.000	0.000

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