FMO DATABASE

FMODB ID: 7K1GK

Calculation Name: 4OSX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OSX

Chain ID: A

ChEMBL ID:

UniProt ID: Q7L266

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4239561.586564
FMO2-HF: Nuclear repulsion	4124598.583584
FMO2-HF: Total energy	-114963.002979
FMO2-MP2: Total energy	-115291.995182

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-124.522	-117.917	2.747	-3.813	-5.54	-0.031

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.896

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	2	ASN	0	-0.030	-0.026	3.831	-3.766	-2.259	-0.017	-0.629	-0.861	-0.002
177	A	176	CYS	0	0.015	0.004	2.989	-3.301	-2.788	0.035	-0.095	-0.452	0.000
178	A	177	LYS	1	0.899	0.934	2.525	12.064	16.520	2.730	-3.075	-4.112	-0.029
179	A	178	GLY	0	-0.015	0.005	4.301	-0.404	-0.275	-0.001	-0.014	-0.115	0.000
4	A	3	PRO	0	-0.005	0.003	5.786	2.260	2.260	0.000	0.000	0.000	0.000
5	A	4	ILE	0	-0.027	-0.006	8.118	1.908	1.908	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.001	0.006	11.784	-0.181	-0.181	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.006	-0.003	14.826	0.547	0.547	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.019	0.000	18.327	0.031	0.031	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.015	0.009	21.585	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.050	0.026	25.212	0.080	0.080	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.005	-0.005	28.752	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.019	-0.003	31.222	0.095	0.095	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.030	-0.033	32.095	0.211	0.211	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.025	0.016	35.917	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.020	0.014	37.232	-0.214	-0.214	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.025	0.001	34.210	0.141	0.141	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.084	-0.062	37.729	0.000	0.000	0.000	0.000	0.000	0.000
18	A	17	LYS	1	1.003	0.976	39.180	7.256	7.256	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.842	-0.901	39.510	-7.357	-7.357	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.940	0.969	37.110	7.700	7.700	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.847	0.923	34.642	8.654	8.654	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.799	-0.874	33.474	-9.511	-9.511	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.851	0.901	32.767	7.962	7.962	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.004	-0.007	31.103	-0.228	-0.228	0.000	0.000	0.000	0.000
25	A	24	HIS	0	0.002	0.006	27.613	-0.285	-0.285	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.034	-0.039	27.928	-0.371	-0.371	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.005	0.010	27.536	-0.304	-0.304	0.000	0.000	0.000	0.000
28	A	27	MET	0	-0.029	-0.004	25.256	-0.428	-0.428	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.022	0.016	23.504	-0.628	-0.628	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.868	0.938	22.665	9.700	9.700	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.021	0.019	22.395	-0.476	-0.476	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.019	0.005	19.209	-0.634	-0.634	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.014	-0.026	17.869	-1.023	-1.023	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.041	-0.016	18.040	-0.631	-0.631	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.025	0.018	16.755	-0.507	-0.507	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.005	-0.016	11.603	-0.929	-0.929	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.013	0.011	13.242	-1.193	-1.193	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.047	0.022	13.072	-0.922	-0.922	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.038	-0.018	9.531	-1.443	-1.443	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.790	0.890	8.873	15.744	15.744	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.981	-0.982	10.323	-18.651	-18.651	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.068	-0.023	7.998	-0.324	-0.324	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.022	-0.009	8.960	-0.430	-0.430	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.064	-0.057	10.033	-1.689	-1.689	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.026	0.002	10.888	0.930	0.930	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.047	0.020	12.446	1.096	1.096	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.772	-0.857	14.918	-16.869	-16.869	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.019	0.002	13.339	0.897	0.897	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.039	-0.022	15.448	0.849	0.849	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.831	-0.921	18.005	-12.706	-12.706	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.005	-0.003	19.195	0.722	0.722	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.015	-0.013	18.952	0.598	0.598	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.003	-0.003	20.857	0.617	0.617	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.002	-0.008	23.534	0.583	0.583	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.003	-0.001	24.062	0.488	0.488	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.044	-0.032	24.737	0.374	0.374	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.814	-0.869	27.650	-10.456	-10.456	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.851	-0.915	29.077	-9.803	-9.803	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.873	-0.926	29.873	-9.387	-9.387	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.022	0.000	31.691	0.056	0.056	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.899	-0.925	33.260	-7.956	-7.956	0.000	0.000	0.000	0.000
62	A	61	PHE	0	-0.018	-0.008	29.745	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	62	ASN	0	-0.027	-0.020	33.043	0.279	0.279	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.014	-0.002	30.390	-0.111	-0.111	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.099	0.062	32.353	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	65	CYS	0	-0.079	-0.040	33.158	0.420	0.420	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.056	0.029	34.542	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.057	-0.025	35.505	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.103	-0.056	36.944	0.284	0.284	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.031	-0.002	39.950	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	70	ASN	0	0.045	-0.004	43.031	0.144	0.144	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.018	-0.031	44.417	0.171	0.171	0.000	0.000	0.000	0.000
73	A	72	ASN	0	0.000	-0.008	47.767	0.229	0.229	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.044	-0.020	47.193	0.101	0.101	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.902	-0.939	44.403	-6.807	-6.807	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.011	-0.006	38.012	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.749	-0.856	39.228	-7.374	-7.374	0.000	0.000	0.000	0.000
78	A	77	MET	0	-0.073	-0.013	33.680	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.821	-0.918	32.798	-8.721	-8.721	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.019	-0.007	27.707	-0.137	-0.137	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.040	-0.020	25.524	0.093	0.093	0.000	0.000	0.000	0.000
82	A	81	ILE	0	0.003	0.008	19.818	-0.188	-0.188	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.019	0.014	19.025	0.587	0.587	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.839	-0.920	14.180	-21.025	-21.025	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.012	0.002	14.447	0.725	0.725	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.821	0.904	11.295	19.455	19.455	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.844	-0.922	14.028	-16.796	-16.796	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.043	-0.008	17.568	0.998	0.998	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.019	0.002	18.496	0.792	0.792	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.046	-0.007	20.154	-0.443	-0.443	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.005	0.009	22.851	0.401	0.401	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.000	-0.003	25.579	-0.220	-0.220	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.011	0.000	28.404	0.277	0.277	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.010	0.005	31.740	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.024	0.002	34.716	0.125	0.125	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.014	0.024	33.668	0.183	0.183	0.000	0.000	0.000	0.000
97	A	96	GLN	0	-0.029	-0.035	37.087	0.035	0.035	0.000	0.000	0.000	0.000
98	A	97	CYS	0	-0.028	-0.018	38.338	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.075	0.050	32.587	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.006	-0.008	32.632	0.031	0.031	0.000	0.000	0.000	0.000
101	A	100	ASN	0	-0.041	-0.042	28.207	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	101	PRO	0	0.011	0.000	29.619	-0.145	-0.145	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.013	0.007	23.718	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.976	0.999	25.167	10.975	10.975	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.046	-0.003	26.452	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.003	-0.001	26.218	0.042	0.042	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.809	0.878	18.027	15.047	15.047	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.029	-0.023	24.419	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.043	-0.024	27.214	0.100	0.100	0.000	0.000	0.000	0.000
110	A	109	MET	0	-0.001	0.035	19.238	0.137	0.137	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.879	-0.921	19.778	-14.819	-14.819	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.861	0.928	23.920	11.707	11.707	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.035	-0.019	27.484	0.596	0.596	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.036	-0.012	27.616	-0.310	-0.310	0.000	0.000	0.000	0.000
115	A	114	HIS	0	-0.008	-0.005	29.352	0.006	0.006	0.000	0.000	0.000	0.000
116	A	115	CYS	0	0.051	0.024	25.754	-0.212	-0.212	0.000	0.000	0.000	0.000
117	A	116	PHE	0	-0.078	-0.044	28.201	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.018	0.009	31.083	0.270	0.270	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.024	-0.035	34.045	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.859	-0.936	36.801	-7.303	-7.303	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.018	0.016	39.177	-0.130	-0.130	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.021	0.016	38.866	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.001	-0.004	34.860	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.037	0.017	35.961	-0.161	-0.161	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.031	-0.026	38.437	0.055	0.055	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.010	-0.006	29.885	0.026	0.026	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.031	0.005	34.009	-0.163	-0.163	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.009	0.004	35.072	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.040	-0.020	36.121	0.021	0.021	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.082	-0.030	30.954	-0.251	-0.251	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.015	0.003	32.872	-0.199	-0.199	0.000	0.000	0.000	0.000
132	A	131	VAL	0	-0.047	-0.026	31.833	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.047	-0.028	34.191	0.240	0.240	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.918	-0.944	36.714	-7.491	-7.491	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.069	-0.044	36.693	0.104	0.104	0.000	0.000	0.000	0.000
136	A	135	PRO	0	0.025	0.003	40.356	0.024	0.024	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.087	0.039	41.998	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.822	-0.899	42.129	-6.901	-6.901	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.898	0.947	37.752	7.988	7.988	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.005	0.010	36.176	-0.198	-0.198	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.010	0.022	39.145	-0.095	-0.095	0.000	0.000	0.000	0.000
142	A	141	THR	0	0.066	0.032	39.287	0.085	0.085	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.812	-0.911	42.497	-6.512	-6.512	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.762	0.885	37.750	8.153	8.153	0.000	0.000	0.000	0.000
145	A	144	ASN	0	0.021	-0.021	39.008	0.188	0.188	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.843	0.904	43.544	6.702	6.702	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.971	0.992	47.037	6.534	6.534	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.826	0.923	39.659	7.797	7.797	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.003	0.026	46.336	0.067	0.067	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.939	-0.965	47.675	-6.049	-6.049	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.911	0.942	48.180	6.628	6.628	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.873	-0.938	46.240	-6.657	-6.657	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.852	0.932	49.590	6.308	6.308	0.000	0.000	0.000	0.000
154	A	153	HIS	1	0.871	0.945	52.671	5.914	5.914	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.815	-0.881	52.921	-5.584	-5.584	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.911	0.942	54.839	5.387	5.387	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.021	-0.026	54.086	0.026	0.026	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.003	0.013	50.833	-0.099	-0.099	0.000	0.000	0.000	0.000
159	A	158	GLN	0	0.130	0.061	48.972	-0.107	-0.107	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.859	0.929	48.749	5.651	5.651	0.000	0.000	0.000	0.000
161	A	160	THR	0	-0.076	-0.047	48.031	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.864	-0.911	43.971	-7.283	-7.283	0.000	0.000	0.000	0.000
163	A	162	CYS	0	0.030	-0.008	42.339	-0.187	-0.187	0.000	0.000	0.000	0.000
164	A	163	GLN	0	0.006	0.000	40.415	-0.155	-0.155	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.776	0.902	40.171	7.204	7.204	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.030	-0.030	34.370	-0.210	-0.210	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.054	-0.032	36.572	0.256	0.256	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.056	0.030	32.776	0.018	0.018	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.007	-0.006	29.765	0.046	0.046	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.001	0.001	26.688	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.044	0.015	24.214	0.136	0.136	0.000	0.000	0.000	0.000
172	A	171	ALA	0	-0.031	-0.007	19.034	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	172	VAL	0	-0.005	-0.001	16.619	0.164	0.164	0.000	0.000	0.000	0.000
174	A	173	ALA	0	0.006	0.001	12.685	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.011	0.018	7.445	0.291	0.291	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.737	-0.876	7.201	-32.625	-32.625	0.000	0.000	0.000	0.000
180	A	179	ASN	0	-0.036	-0.017	5.752	3.934	3.934	0.000	0.000	0.000	0.000
181	A	180	VAL	0	-0.009	-0.002	9.258	-0.755	-0.755	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.022	0.014	12.059	0.854	0.854	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.029	-0.028	15.359	-0.281	-0.281	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.024	0.016	18.799	0.152	0.152	0.000	0.000	0.000	0.000
185	A	184	THR	0	-0.019	-0.019	21.828	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	185	SER	0	-0.027	-0.050	25.377	0.300	0.300	0.000	0.000	0.000	0.000
187	A	186	THR	0	0.027	0.011	28.672	0.156	0.156	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.082	0.049	32.292	0.103	0.103	0.000	0.000	0.000	0.000
189	A	188	GLY	0	-0.041	-0.004	35.197	0.273	0.273	0.000	0.000	0.000	0.000
190	A	189	ILE	0	-0.025	-0.016	36.795	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.037	0.008	39.822	0.092	0.092	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.012	-0.012	42.817	0.127	0.127	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.822	0.934	38.299	8.210	8.210	0.000	0.000	0.000	0.000
194	A	193	MET	0	0.012	-0.012	43.944	0.097	0.097	0.000	0.000	0.000	0.000
195	A	194	VAL	0	0.035	0.014	43.841	-0.154	-0.154	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.036	0.020	41.826	0.078	0.078	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.728	0.858	36.272	8.135	8.135	0.000	0.000	0.000	0.000
198	A	197	VAL	0	0.027	0.015	35.082	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.062	-0.041	34.786	0.128	0.128	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.821	-0.938	30.361	-9.906	-9.906	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.011	0.003	28.793	-0.159	-0.159	0.000	0.000	0.000	0.000
202	A	201	PRO	0	-0.030	0.012	28.091	-0.356	-0.356	0.000	0.000	0.000	0.000
203	A	202	CYS	0	-0.048	-0.018	29.067	0.003	0.003	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.097	0.041	24.300	-0.104	-0.104	0.000	0.000	0.000	0.000
205	A	204	GLY	0	-0.039	-0.017	25.094	0.290	0.290	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.047	-0.025	26.142	0.090	0.090	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.044	0.022	27.628	-0.125	-0.125	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.027	0.002	23.418	-0.211	-0.211	0.000	0.000	0.000	0.000
209	A	208	TYR	0	-0.012	-0.021	19.965	0.782	0.782	0.000	0.000	0.000	0.000
210	A	209	ALA	0	-0.014	-0.017	16.072	-0.435	-0.435	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.807	-0.917	16.145	-16.375	-16.375	0.000	0.000	0.000	0.000
212	A	211	ASN	0	0.037	0.007	10.655	-0.198	-0.198	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.922	-0.940	11.993	-21.771	-21.771	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.067	-0.026	14.524	0.318	0.318	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.013	0.000	13.943	-0.885	-0.885	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.018	0.002	14.972	0.617	0.617	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.041	-0.026	16.906	0.038	0.038	0.000	0.000	0.000	0.000
218	A	217	SER	0	0.032	0.017	20.362	0.252	0.252	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.069	-0.039	22.907	0.166	0.166	0.000	0.000	0.000	0.000
220	A	219	THR	0	0.083	0.039	26.518	0.223	0.223	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.026	0.012	29.870	0.023	0.023	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.020	0.019	33.513	0.029	0.029	0.000	0.000	0.000	0.000
223	A	222	GLY	0	0.113	0.052	33.876	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	223	GLU	-1	-0.817	-0.898	34.925	-8.129	-8.129	0.000	0.000	0.000	0.000
225	A	224	SER	0	-0.098	-0.070	36.276	0.184	0.184	0.000	0.000	0.000	0.000
226	A	225	ILE	0	0.042	0.016	30.088	0.014	0.014	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.004	-0.013	32.074	-0.205	-0.205	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.856	0.947	33.867	7.865	7.865	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.049	-0.033	31.473	0.109	0.109	0.000	0.000	0.000	0.000
230	A	229	ASN	0	0.004	0.013	28.802	-0.125	-0.125	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.056	0.029	27.580	-0.294	-0.294	0.000	0.000	0.000	0.000
232	A	231	ALA	0	0.027	0.047	23.413	-0.328	-0.328	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.866	0.905	22.458	12.816	12.816	0.000	0.000	0.000	0.000
234	A	233	LEU	0	-0.051	-0.012	24.684	-0.184	-0.184	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.014	-0.010	22.221	0.045	0.045	0.000	0.000	0.000	0.000
236	A	235	LEU	0	0.004	0.011	18.364	-0.223	-0.223	0.000	0.000	0.000	0.000
237	A	236	PHE	0	0.031	0.011	21.647	-0.193	-0.193	0.000	0.000	0.000	0.000
238	A	237	HIS	0	-0.057	-0.026	24.349	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	238	ILE	0	0.022	0.012	17.812	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.821	-0.893	20.312	-14.024	-14.024	0.000	0.000	0.000	0.000
241	A	240	GLN	0	-0.095	-0.040	21.434	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	241	GLY	0	-0.023	-0.010	21.378	0.463	0.463	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.861	0.950	22.444	11.748	11.748	0.000	0.000	0.000	0.000
244	A	243	THR	0	0.018	-0.008	20.346	-0.777	-0.777	0.000	0.000	0.000	0.000
245	A	244	VAL	0	0.024	-0.009	17.274	0.491	0.491	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.846	-0.890	20.618	-11.838	-11.838	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.821	-0.908	23.938	-12.081	-12.081	0.000	0.000	0.000	0.000
248	A	247	ALA	0	-0.019	-0.009	22.758	0.505	0.505	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.034	0.015	23.995	0.371	0.371	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.850	-0.915	25.759	-10.582	-10.582	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.040	-0.025	27.932	0.537	0.537	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.060	-0.032	26.443	0.488	0.488	0.000	0.000	0.000	0.000
253	A	252	LEU	0	0.022	0.009	28.150	0.461	0.461	0.000	0.000	0.000	0.000
254	A	253	GLY	0	0.022	0.018	31.122	0.402	0.402	0.000	0.000	0.000	0.000
255	A	254	TYR	0	0.017	0.021	32.655	0.540	0.540	0.000	0.000	0.000	0.000
256	A	255	MET	0	-0.020	0.009	32.587	0.294	0.294	0.000	0.000	0.000	0.000
257	A	256	LYS	1	0.909	0.962	34.836	8.827	8.827	0.000	0.000	0.000	0.000
258	A	257	SER	0	-0.071	-0.054	36.943	0.292	0.292	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.895	0.955	37.534	8.167	8.167	0.000	0.000	0.000	0.000
260	A	259	VAL	0	-0.039	-0.030	36.902	0.196	0.196	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.900	0.961	39.843	7.110	7.110	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.034	0.032	36.980	0.099	0.099	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.037	-0.031	35.552	-0.104	-0.104	0.000	0.000	0.000	0.000
264	A	263	GLY	0	0.027	-0.006	32.585	0.073	0.073	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.009	-0.005	29.216	0.089	0.089	0.000	0.000	0.000	0.000
266	A	265	LEU	0	-0.046	-0.011	23.191	0.082	0.082	0.000	0.000	0.000	0.000
267	A	266	ILE	0	-0.011	0.011	20.317	0.065	0.065	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.004	-0.003	18.345	0.043	0.043	0.000	0.000	0.000	0.000
269	A	268	VAL	0	0.009	0.008	12.698	-0.169	-0.169	0.000	0.000	0.000	0.000
270	A	269	SER	0	0.025	0.009	13.565	0.084	0.084	0.000	0.000	0.000	0.000
271	A	270	LYS	1	0.907	0.936	10.206	20.656	20.656	0.000	0.000	0.000	0.000
272	A	271	THR	0	-0.052	-0.034	8.867	-3.092	-3.092	0.000	0.000	0.000	0.000
273	A	272	GLY	0	0.009	0.004	10.147	-1.419	-1.419	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.887	-0.918	10.904	-20.326	-20.326	0.000	0.000	0.000	0.000
275	A	274	TRP	0	-0.008	-0.020	14.604	0.269	0.269	0.000	0.000	0.000	0.000
276	A	275	VAL	0	0.000	0.001	16.987	0.518	0.518	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.027	0.016	20.785	-0.075	-0.075	0.000	0.000	0.000	0.000
278	A	277	LYS	1	0.809	0.883	23.664	11.655	11.655	0.000	0.000	0.000	0.000
279	A	278	TRP	0	-0.009	-0.028	26.955	-0.132	-0.132	0.000	0.000	0.000	0.000
280	A	279	THR	0	-0.036	-0.016	30.330	0.289	0.289	0.000	0.000	0.000	0.000
281	A	280	SER	0	-0.037	-0.010	33.718	0.256	0.256	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.031	-0.024	35.487	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	282	SER	0	0.003	-0.019	33.867	0.001	0.001	0.000	0.000	0.000	0.000
284	A	283	MET	0	-0.038	-0.008	26.019	0.161	0.161	0.000	0.000	0.000	0.000
285	A	284	PRO	0	-0.060	-0.013	29.209	-0.186	-0.186	0.000	0.000	0.000	0.000
286	A	285	TRP	0	0.013	0.016	21.781	-0.444	-0.444	0.000	0.000	0.000	0.000
287	A	286	ALA	0	0.037	0.009	22.180	0.302	0.302	0.000	0.000	0.000	0.000
288	A	287	ALA	0	-0.012	0.007	17.771	-0.333	-0.333	0.000	0.000	0.000	0.000
289	A	288	ALA	0	0.017	0.016	15.974	0.514	0.514	0.000	0.000	0.000	0.000
290	A	289	LYS	1	0.903	0.938	10.642	25.191	25.191	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.849	-0.920	10.941	-25.499	-25.499	0.000	0.000	0.000	0.000
292	A	291	GLY	0	-0.001	0.010	12.818	0.999	0.999	0.000	0.000	0.000	0.000
293	A	292	LYS	1	0.870	0.943	15.244	16.662	16.662	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.039	0.013	17.148	-0.773	-0.773	0.000	0.000	0.000	0.000
295	A	294	HIS	0	-0.008	-0.010	17.689	1.192	1.192	0.000	0.000	0.000	0.000
296	A	295	PHE	0	0.023	0.001	21.857	-0.040	-0.040	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.081	0.048	24.987	0.199	0.199	0.000	0.000	0.000	0.000
298	A	297	ILE	0	-0.114	-0.071	28.189	0.018	0.018	0.000	0.000	0.000	0.000
299	A	298	ASP	-1	-0.803	-0.886	31.060	-8.664	-8.664	0.000	0.000	0.000	0.000
300	A	299	PRO	0	-0.027	-0.029	31.901	-0.251	-0.251	0.000	0.000	0.000	0.000
301	A	300	ASP	-1	-0.916	-0.954	30.885	-9.836	-9.836	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.853	-0.904	30.743	-9.925	-9.925	0.000	0.000	0.000	0.000
303	A	302	THR	0	-0.020	-0.011	25.452	-0.067	-0.067	0.000	0.000	0.000	0.000
304	A	303	THR	0	-0.035	-0.010	27.109	0.080	0.080	0.000	0.000	0.000	0.000
305	A	304	ILE	0	-0.006	-0.017	21.573	-0.461	-0.461	0.000	0.000	0.000	0.000
306	A	305	THR	0	-0.045	-0.015	22.641	0.547	0.547	0.000	0.000	0.000	0.000
307	A	306	ASP	-1	-0.900	-0.963	20.490	-14.489	-14.489	0.000	0.000	0.000	0.000
308	A	307	LEU	0	-0.033	-0.010	16.435	0.569	0.569	0.000	0.000	0.000	0.000
309	A	308	PRO	-1	-0.889	-0.926	18.222	-16.579	-16.579	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)