FMO DATABASE

FMODB ID: 8KVZY

Calculation Name: 1IGN-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IGN

Chain ID: A

ChEMBL ID:

UniProt ID: P11938

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2243739.847503
FMO2-HF: Nuclear repulsion	2160632.900929
FMO2-HF: Total energy	-83106.946574
FMO2-MP2: Total energy	-83355.759503

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:360:LYS)

Summations of interaction energy for fragment #1(A:360:LYS)

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.
141.054	142.826	-0.017	-0.826	-0.93	-0.003

Interaction energy analysis for fragmet #1(A:360:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.813 / q_NPA : 1.888

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	362	SER	0	0.013	0.005	3.850	-3.603	-1.918	-0.016	-0.825	-0.844	-0.003
39	A	398	HIS	1	0.723	0.852	5.187	54.210	54.297	-0.001	-0.001	-0.086	0.000
4	A	363	PHE	0	-0.047	-0.020	5.933	0.121	0.121	0.000	0.000	0.000	0.000
5	A	364	THR	0	0.012	-0.001	8.812	1.889	1.889	0.000	0.000	0.000	0.000
6	A	365	ASP	-1	-0.832	-0.917	12.154	-32.065	-32.065	0.000	0.000	0.000	0.000
7	A	366	GLU	-1	-0.824	-0.919	15.581	-33.645	-33.645	0.000	0.000	0.000	0.000
8	A	367	GLU	-1	-0.790	-0.882	10.588	-52.100	-52.100	0.000	0.000	0.000	0.000
9	A	368	ASP	-1	-0.769	-0.865	12.754	-42.843	-42.843	0.000	0.000	0.000	0.000
10	A	369	GLU	-1	-0.810	-0.919	15.044	-27.600	-27.600	0.000	0.000	0.000	0.000
11	A	370	PHE	0	0.000	0.020	16.190	1.328	1.328	0.000	0.000	0.000	0.000
12	A	371	ILE	0	-0.036	-0.030	12.462	0.626	0.626	0.000	0.000	0.000	0.000
13	A	372	LEU	0	-0.046	-0.017	17.080	1.251	1.251	0.000	0.000	0.000	0.000
14	A	373	ASP	-1	-0.794	-0.881	19.870	-23.237	-23.237	0.000	0.000	0.000	0.000
15	A	374	VAL	0	0.047	0.024	19.636	1.216	1.216	0.000	0.000	0.000	0.000
16	A	375	VAL	0	-0.031	-0.019	19.232	1.076	1.076	0.000	0.000	0.000	0.000
17	A	376	ARG	1	0.813	0.913	22.171	26.620	26.620	0.000	0.000	0.000	0.000
18	A	377	LYS	1	0.867	0.923	24.856	24.315	24.315	0.000	0.000	0.000	0.000
19	A	378	ASN	0	-0.037	-0.012	23.637	1.033	1.033	0.000	0.000	0.000	0.000
20	A	379	PRO	0	0.082	0.059	25.086	-0.733	-0.733	0.000	0.000	0.000	0.000
21	A	380	THR	0	-0.016	-0.009	26.111	-0.622	-0.622	0.000	0.000	0.000	0.000
22	A	381	ARG	1	0.767	0.832	22.326	26.473	26.473	0.000	0.000	0.000	0.000
23	A	382	ARG	1	0.901	0.968	21.542	21.458	21.458	0.000	0.000	0.000	0.000
24	A	383	THR	0	0.007	0.012	20.001	-1.296	-1.296	0.000	0.000	0.000	0.000
25	A	384	THR	0	-0.080	-0.034	19.918	-0.870	-0.870	0.000	0.000	0.000	0.000
26	A	385	HIS	0	0.043	0.015	14.515	-2.016	-2.016	0.000	0.000	0.000	0.000
27	A	386	THR	0	0.053	0.026	17.011	-1.219	-1.219	0.000	0.000	0.000	0.000
28	A	387	LEU	0	0.026	0.030	18.936	-0.276	-0.276	0.000	0.000	0.000	0.000
29	A	388	TYR	0	-0.005	-0.038	14.439	-0.439	-0.439	0.000	0.000	0.000	0.000
30	A	389	ASP	-1	-0.861	-0.946	14.223	-40.480	-40.480	0.000	0.000	0.000	0.000
31	A	390	GLU	-1	-0.784	-0.839	15.243	-28.500	-28.500	0.000	0.000	0.000	0.000
32	A	391	ILE	0	-0.012	-0.006	14.028	0.195	0.195	0.000	0.000	0.000	0.000
33	A	392	SER	0	-0.043	-0.045	11.267	-0.825	-0.825	0.000	0.000	0.000	0.000
34	A	393	HIS	0	-0.013	-0.001	12.768	-0.805	-0.805	0.000	0.000	0.000	0.000
35	A	394	TYR	0	-0.032	-0.014	15.345	1.177	1.177	0.000	0.000	0.000	0.000
36	A	395	VAL	0	-0.032	-0.003	11.496	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	396	PRO	0	0.078	0.035	10.137	-4.610	-4.610	0.000	0.000	0.000	0.000
38	A	397	ASN	0	-0.026	0.000	6.657	-4.360	-4.360	0.000	0.000	0.000	0.000
40	A	399	THR	0	0.099	0.062	6.989	4.317	4.317	0.000	0.000	0.000	0.000
41	A	400	GLY	0	0.123	0.058	8.987	-0.753	-0.753	0.000	0.000	0.000	0.000
42	A	401	ASN	0	-0.060	-0.034	8.573	4.733	4.733	0.000	0.000	0.000	0.000
43	A	402	SER	0	-0.068	-0.044	6.353	-0.879	-0.879	0.000	0.000	0.000	0.000
44	A	403	ILE	0	0.064	0.039	8.006	1.122	1.122	0.000	0.000	0.000	0.000
45	A	404	ARG	1	0.852	0.925	11.456	38.624	38.624	0.000	0.000	0.000	0.000
46	A	405	HIS	0	-0.055	-0.027	7.741	4.548	4.548	0.000	0.000	0.000	0.000
47	A	406	ARG	1	0.815	0.880	9.772	50.383	50.383	0.000	0.000	0.000	0.000
48	A	407	PHE	0	0.086	0.024	11.136	2.878	2.878	0.000	0.000	0.000	0.000
49	A	408	ARG	1	0.916	0.950	13.737	38.130	38.130	0.000	0.000	0.000	0.000
50	A	409	VAL	0	-0.027	0.008	11.981	2.348	2.348	0.000	0.000	0.000	0.000
51	A	410	TYR	0	-0.023	-0.012	9.678	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	411	LEU	0	-0.015	0.011	14.127	2.131	2.131	0.000	0.000	0.000	0.000
53	A	412	SER	0	-0.025	-0.015	17.288	2.076	2.076	0.000	0.000	0.000	0.000
54	A	413	LYS	1	0.893	0.931	17.276	33.682	33.682	0.000	0.000	0.000	0.000
55	A	414	ARG	1	0.861	0.935	15.712	33.664	33.664	0.000	0.000	0.000	0.000
56	A	415	LEU	0	-0.019	-0.005	21.939	0.606	0.606	0.000	0.000	0.000	0.000
57	A	416	GLU	-1	-0.913	-0.936	23.285	-21.605	-21.605	0.000	0.000	0.000	0.000
58	A	417	TYR	0	-0.069	-0.042	26.815	1.098	1.098	0.000	0.000	0.000	0.000
59	A	418	VAL	0	-0.012	-0.009	26.035	-1.022	-1.022	0.000	0.000	0.000	0.000
60	A	419	TYR	0	0.055	0.015	26.887	0.840	0.840	0.000	0.000	0.000	0.000
61	A	420	GLU	-1	-0.912	-0.959	30.713	-17.347	-17.347	0.000	0.000	0.000	0.000
62	A	421	VAL	0	-0.024	-0.027	30.785	-0.186	-0.186	0.000	0.000	0.000	0.000
63	A	422	ASP	-1	-0.735	-0.864	33.994	-16.736	-16.736	0.000	0.000	0.000	0.000
64	A	423	LYS	1	0.902	0.941	35.828	14.442	14.442	0.000	0.000	0.000	0.000
65	A	424	PHE	0	-0.064	-0.033	37.217	0.150	0.150	0.000	0.000	0.000	0.000
66	A	425	GLY	0	-0.058	-0.027	33.040	-0.284	-0.284	0.000	0.000	0.000	0.000
67	A	426	LYS	1	0.902	0.951	31.832	17.090	17.090	0.000	0.000	0.000	0.000
68	A	427	LEU	0	-0.004	0.002	28.870	0.195	0.195	0.000	0.000	0.000	0.000
69	A	428	VAL	0	-0.007	0.003	33.213	0.349	0.349	0.000	0.000	0.000	0.000
70	A	429	ARG	1	0.811	0.904	34.540	16.824	16.824	0.000	0.000	0.000	0.000
71	A	430	ASP	-1	-0.800	-0.872	37.779	-15.660	-15.660	0.000	0.000	0.000	0.000
72	A	431	ASP	-1	-0.915	-0.963	40.891	-14.147	-14.147	0.000	0.000	0.000	0.000
73	A	432	ASP	-1	-0.893	-0.934	40.297	-14.703	-14.703	0.000	0.000	0.000	0.000
74	A	433	GLY	0	-0.067	-0.032	38.009	-0.313	-0.313	0.000	0.000	0.000	0.000
75	A	434	ASN	0	-0.067	-0.050	35.501	-1.072	-1.072	0.000	0.000	0.000	0.000
76	A	435	LEU	0	-0.039	-0.032	30.407	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	436	ILE	0	0.062	0.044	34.458	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	437	LYS	1	0.885	0.950	30.174	19.389	19.389	0.000	0.000	0.000	0.000
79	A	438	THR	0	0.050	0.024	32.072	0.564	0.564	0.000	0.000	0.000	0.000
80	A	439	LYS	1	0.918	0.935	30.218	19.409	19.409	0.000	0.000	0.000	0.000
81	A	440	VAL	0	-0.024	0.005	31.158	-0.341	-0.341	0.000	0.000	0.000	0.000
82	A	441	LEU	0	-0.006	-0.006	26.214	-0.246	-0.246	0.000	0.000	0.000	0.000
83	A	442	PRO	0	0.069	0.050	29.224	0.474	0.474	0.000	0.000	0.000	0.000
84	A	443	PRO	0	0.019	0.004	29.875	-0.736	-0.736	0.000	0.000	0.000	0.000
85	A	444	SER	0	0.003	-0.004	26.515	-0.429	-0.429	0.000	0.000	0.000	0.000
86	A	445	ILE	0	-0.006	-0.009	25.412	0.617	0.617	0.000	0.000	0.000	0.000
87	A	446	LYS	1	0.896	0.946	26.615	22.247	22.247	0.000	0.000	0.000	0.000
88	A	447	ARG	1	0.931	0.965	28.980	16.593	16.593	0.000	0.000	0.000	0.000
89	A	448	LYS	1	0.850	0.913	27.908	20.577	20.577	0.000	0.000	0.000	0.000
90	A	449	PHE	0	-0.010	-0.015	31.592	0.240	0.240	0.000	0.000	0.000	0.000
91	A	450	SER	0	0.027	0.014	34.481	-0.213	-0.213	0.000	0.000	0.000	0.000
92	A	451	ALA	0	0.122	0.061	37.128	0.127	0.127	0.000	0.000	0.000	0.000
93	A	452	ASP	0	0.051	0.018	39.862	0.299	0.299	0.000	0.000	0.000	0.000
94	A	453	GLU	-1	-0.842	-0.871	37.573	-16.146	-16.146	0.000	0.000	0.000	0.000
95	A	454	ASP	-1	-0.753	-0.848	38.080	-16.056	-16.056	0.000	0.000	0.000	0.000
96	A	455	TYR	0	0.060	0.042	41.228	0.200	0.200	0.000	0.000	0.000	0.000
97	A	456	THR	0	0.008	-0.013	44.505	0.377	0.377	0.000	0.000	0.000	0.000
98	A	457	LEU	0	-0.072	-0.039	41.416	0.210	0.210	0.000	0.000	0.000	0.000
99	A	458	ALA	0	-0.005	-0.005	44.932	0.230	0.230	0.000	0.000	0.000	0.000
100	A	459	ILE	0	0.069	0.038	46.568	0.272	0.272	0.000	0.000	0.000	0.000
101	A	460	ALA	0	-0.002	0.006	48.365	0.283	0.283	0.000	0.000	0.000	0.000
102	A	461	VAL	0	-0.039	-0.024	46.819	0.198	0.198	0.000	0.000	0.000	0.000
103	A	462	LYS	1	0.905	0.975	49.976	11.944	11.944	0.000	0.000	0.000	0.000
104	A	463	LYS	1	0.897	0.936	52.300	11.557	11.557	0.000	0.000	0.000	0.000
105	A	464	GLN	0	-0.078	-0.039	52.573	0.139	0.139	0.000	0.000	0.000	0.000
106	A	465	PHE	0	-0.021	-0.032	49.706	0.148	0.148	0.000	0.000	0.000	0.000
107	A	466	TYR	0	0.016	0.011	55.173	0.072	0.072	0.000	0.000	0.000	0.000
108	A	467	ARG	1	0.912	0.962	54.885	11.327	11.327	0.000	0.000	0.000	0.000
109	A	468	ASP	-1	-0.873	-0.937	55.612	-11.170	-11.170	0.000	0.000	0.000	0.000
110	A	469	LEU	0	-0.070	-0.041	57.194	0.109	0.109	0.000	0.000	0.000	0.000
111	A	470	PHE	0	-0.003	-0.009	60.633	0.097	0.097	0.000	0.000	0.000	0.000
112	A	471	GLN	0	0.001	0.022	62.236	0.193	0.193	0.000	0.000	0.000	0.000
113	A	472	ILE	0	0.014	0.023	63.269	0.134	0.134	0.000	0.000	0.000	0.000
114	A	473	ASP	-1	-0.815	-0.909	61.171	-10.460	-10.460	0.000	0.000	0.000	0.000
115	A	474	PRO	0	-0.086	-0.057	57.530	0.061	0.061	0.000	0.000	0.000	0.000
116	A	475	ASP	-1	-0.866	-0.915	57.948	-10.966	-10.966	0.000	0.000	0.000	0.000
117	A	476	THR	0	-0.064	-0.058	60.771	0.144	0.144	0.000	0.000	0.000	0.000
118	A	477	GLY	0	0.031	0.019	64.198	0.132	0.132	0.000	0.000	0.000	0.000
119	A	478	ARG	1	0.904	0.965	65.302	9.632	9.632	0.000	0.000	0.000	0.000
120	A	479	SER	0	-0.001	-0.011	66.281	-0.153	-0.153	0.000	0.000	0.000	0.000
121	A	480	LEU	0	-0.116	-0.082	61.991	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	481	ILE	-1	-0.866	-0.904	66.314	-9.145	-9.145	0.000	0.000	0.000	0.000
123	A	513	ARG	1	0.887	0.950	54.415	11.220	11.220	0.000	0.000	0.000	0.000
124	A	514	THR	0	0.046	0.024	52.850	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	515	GLN	0	-0.101	-0.082	51.211	0.294	0.294	0.000	0.000	0.000	0.000
126	A	516	SER	0	0.062	0.028	50.436	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	517	ARG	1	0.900	0.982	50.846	11.407	11.407	0.000	0.000	0.000	0.000
128	A	518	ARG	1	0.985	0.971	42.643	13.761	13.761	0.000	0.000	0.000	0.000
129	A	519	GLY	0	-0.013	-0.002	48.406	-0.254	-0.254	0.000	0.000	0.000	0.000
130	A	520	PRO	0	0.023	0.014	51.082	0.113	0.113	0.000	0.000	0.000	0.000
131	A	521	ILE	0	-0.002	-0.001	47.635	0.028	0.028	0.000	0.000	0.000	0.000
132	A	522	ALA	0	0.038	0.029	51.002	0.062	0.062	0.000	0.000	0.000	0.000
133	A	523	ARG	1	0.948	0.952	51.493	11.231	11.231	0.000	0.000	0.000	0.000
134	A	524	GLU	-1	-0.807	-0.883	49.817	-11.989	-11.989	0.000	0.000	0.000	0.000
135	A	525	PHE	0	0.026	0.026	47.039	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	526	PHE	0	0.027	-0.011	44.114	-0.141	-0.141	0.000	0.000	0.000	0.000
137	A	527	LYS	1	0.889	0.960	45.421	12.561	12.561	0.000	0.000	0.000	0.000
138	A	528	HIS	1	0.879	0.896	46.911	12.149	12.149	0.000	0.000	0.000	0.000
139	A	529	PHE	0	0.043	0.025	43.475	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	530	ALA	0	-0.053	-0.041	42.786	-0.198	-0.198	0.000	0.000	0.000	0.000
141	A	531	GLU	-1	-0.886	-0.927	44.355	-12.833	-12.833	0.000	0.000	0.000	0.000
142	A	532	GLU	-1	-0.868	-0.926	46.912	-12.557	-12.557	0.000	0.000	0.000	0.000
143	A	533	HIS	1	0.816	0.919	43.609	13.242	13.242	0.000	0.000	0.000	0.000
144	A	534	ALA	0	0.082	0.035	42.205	-0.394	-0.394	0.000	0.000	0.000	0.000
145	A	535	ALA	0	-0.022	0.001	38.413	-0.397	-0.397	0.000	0.000	0.000	0.000
146	A	536	HIS	1	0.744	0.856	34.578	16.387	16.387	0.000	0.000	0.000	0.000
147	A	537	THR	0	0.094	0.050	37.040	0.356	0.356	0.000	0.000	0.000	0.000
148	A	538	GLU	-1	-0.798	-0.909	39.474	-14.132	-14.132	0.000	0.000	0.000	0.000
149	A	539	ASN	0	-0.023	-0.029	37.276	0.192	0.192	0.000	0.000	0.000	0.000
150	A	540	ALA	0	-0.069	-0.032	35.734	-0.341	-0.341	0.000	0.000	0.000	0.000
151	A	541	TRP	0	0.066	0.037	37.130	-0.220	-0.220	0.000	0.000	0.000	0.000
152	A	542	ARG	1	0.998	1.009	40.289	14.648	14.648	0.000	0.000	0.000	0.000
153	A	543	ASP	-1	-0.883	-0.948	35.348	-17.082	-17.082	0.000	0.000	0.000	0.000
154	A	544	ARG	1	0.761	0.869	33.899	16.940	16.940	0.000	0.000	0.000	0.000
155	A	545	PHE	0	0.064	0.024	37.962	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	546	ARG	1	0.864	0.930	38.551	15.691	15.691	0.000	0.000	0.000	0.000
157	A	547	LYS	1	0.809	0.901	34.573	17.439	17.439	0.000	0.000	0.000	0.000
158	A	548	PHE	0	0.008	0.001	31.855	-0.503	-0.503	0.000	0.000	0.000	0.000
159	A	549	LEU	0	0.071	0.032	37.754	0.162	0.162	0.000	0.000	0.000	0.000
160	A	550	LEU	0	-0.069	-0.038	41.474	0.252	0.252	0.000	0.000	0.000	0.000
161	A	551	ALA	0	-0.069	-0.021	38.540	0.127	0.127	0.000	0.000	0.000	0.000
162	A	552	TYR	0	-0.006	-0.001	38.689	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	553	GLY	0	0.063	0.050	41.182	0.195	0.195	0.000	0.000	0.000	0.000
164	A	554	ILE	0	-0.047	-0.048	44.922	-0.114	-0.114	0.000	0.000	0.000	0.000
165	A	555	ASP	-1	-0.740	-0.873	46.939	-12.100	-12.100	0.000	0.000	0.000	0.000
166	A	556	ASP	-1	-0.844	-0.889	45.144	-13.035	-13.035	0.000	0.000	0.000	0.000
167	A	557	TYR	0	-0.080	-0.088	40.071	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	558	ILE	0	-0.094	-0.044	44.424	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	559	SER	0	0.019	-0.010	47.568	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	560	TYR	0	-0.038	-0.009	39.114	0.009	0.009	0.000	0.000	0.000	0.000
171	A	561	TYR	0	-0.012	-0.042	43.218	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	562	GLU	-1	-0.969	-1.008	45.905	-11.957	-11.957	0.000	0.000	0.000	0.000
173	A	563	ALA	0	-0.020	0.006	48.397	0.265	0.265	0.000	0.000	0.000	0.000
174	A	564	GLU	-1	-0.838	-0.909	43.740	-13.879	-13.879	0.000	0.000	0.000	0.000
175	A	565	LYS	0	-0.049	0.027	39.664	-0.207	-0.207	0.000	0.000	0.000	0.000
176	A	566	ALA	0	0.042	0.013	41.949	0.267	0.267	0.000	0.000	0.000	0.000
177	A	567	GLN	0	0.012	0.014	39.399	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	568	ASN	0	-0.057	-0.008	37.683	-0.213	-0.213	0.000	0.000	0.000	0.000
179	A	569	ARG	1	0.853	0.910	35.522	14.560	14.560	0.000	0.000	0.000	0.000
180	A	570	GLU	-1	-0.822	-0.905	29.599	-20.015	-20.015	0.000	0.000	0.000	0.000
181	A	571	PRO	0	-0.051	-0.023	32.896	-0.147	-0.147	0.000	0.000	0.000	0.000
182	A	572	GLU	-1	-0.759	-0.888	34.836	-14.735	-14.735	0.000	0.000	0.000	0.000
183	A	573	PRO	0	-0.054	-0.013	33.590	0.264	0.264	0.000	0.000	0.000	0.000
184	A	574	MET	0	0.019	0.019	35.055	-0.331	-0.331	0.000	0.000	0.000	0.000
185	A	575	LYS	1	0.945	0.946	26.989	20.471	20.471	0.000	0.000	0.000	0.000
186	A	576	ASN	0	-0.051	-0.028	28.260	-0.387	-0.387	0.000	0.000	0.000	0.000
187	A	577	LEU	0	0.126	0.091	31.140	0.202	0.202	0.000	0.000	0.000	0.000
188	A	578	THR	0	0.019	0.011	32.529	-0.398	-0.398	0.000	0.000	0.000	0.000
189	A	579	ASN	0	-0.062	-0.044	29.082	0.360	0.360	0.000	0.000	0.000	0.000
190	A	580	ARG	1	0.977	0.987	29.736	18.175	18.175	0.000	0.000	0.000	0.000
191	A	581	PRO	0	0.003	0.002	26.231	0.606	0.606	0.000	0.000	0.000	0.000
192	A	582	LYS	1	0.878	0.938	29.420	17.639	17.639	0.000	0.000	0.000	0.000
193	A	583	ARG	1	0.946	0.968	27.587	19.490	19.490	0.000	0.000	0.000	0.000
194	A	584	PRO	0	0.016	0.022	24.132	-0.531	-0.531	0.000	0.000	0.000	0.000
195	A	585	GLY	0	0.035	0.011	20.907	0.371	0.371	0.000	0.000	0.000	0.000
196	A	586	VAL	0	0.077	0.016	21.467	-0.168	-0.168	0.000	0.000	0.000	0.000
197	A	587	PRO	0	0.040	0.030	18.479	-0.890	-0.890	0.000	0.000	0.000	0.000
198	A	588	THR	0	-0.043	-0.024	15.004	-1.186	-1.186	0.000	0.000	0.000	0.000
199	A	589	PRO	0	-0.053	-0.021	17.826	-0.385	-0.385	0.000	0.000	0.000	0.000
200	A	590	GLY	0	-0.031	-0.009	16.800	-0.255	-0.255	0.000	0.000	0.000	0.000
201	A	591	ASN	0	0.000	0.004	11.406	-4.600	-4.600	0.000	0.000	0.000	0.000
202	A	592	TYR	0	0.009	0.006	12.519	2.260	2.260	0.000	0.000	0.000	0.000
203	A	593	ASN	0	-0.048	-0.031	9.425	-1.711	-1.711	0.000	0.000	0.000	0.000
204	A	594	SER	-1	-0.849	-0.915	8.026	-51.196	-51.196	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:360:LYS)