FMO DATABASE

FMODB ID: MZ71Z

Calculation Name: 2AP3-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AP3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2038917.295475
FMO2-HF: Nuclear repulsion	1960499.332345
FMO2-HF: Total energy	-78417.96313
FMO2-MP2: Total energy	-78651.700963

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:ALA)

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

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.
71.907	76.764	1.255	-2.567	-3.544	-0.024

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.929

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	MET	0	0.013	-0.001	3.491	-4.502	-3.256	0.020	-0.590	-0.676	-0.001
4	A	4	GLY	0	0.037	0.033	3.125	4.991	5.440	0.015	-0.154	-0.310	-0.001
5	A	5	ILE	0	-0.064	-0.025	3.002	3.132	4.332	0.124	-0.423	-0.901	-0.004
6	A	6	GLN	0	0.020	0.014	2.546	-11.462	-9.521	1.097	-1.399	-1.639	-0.018
7	A	7	ARG	1	0.910	0.937	5.387	35.074	35.095	-0.001	-0.001	-0.018	0.000
8	A	8	PRO	0	0.027	0.013	7.999	-1.340	-1.340	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.076	0.053	8.995	0.210	0.210	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.076	0.043	11.035	0.816	0.816	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.054	0.023	14.259	0.531	0.531	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.049	-0.036	12.736	0.818	0.818	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.033	-0.020	14.367	0.971	0.971	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.765	-0.883	16.821	-14.870	-14.870	0.000	0.000	0.000	0.000
15	A	15	LYS	1	1.010	1.005	16.915	18.037	18.037	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.837	0.945	18.722	15.231	15.231	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.814	-0.904	20.607	-12.358	-12.358	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.069	0.033	22.549	0.552	0.552	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.900	0.936	20.200	14.942	14.942	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.041	-0.013	25.115	0.473	0.473	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.007	-0.036	26.931	0.441	0.441	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.048	0.022	27.775	0.494	0.494	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.964	0.986	29.350	10.788	10.788	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.040	-0.026	29.975	0.499	0.499	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.014	0.003	32.998	0.361	0.361	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.865	-0.934	34.027	-8.765	-8.765	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.841	0.920	35.049	8.332	8.332	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.027	-0.006	36.726	0.264	0.264	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.943	0.976	38.654	8.178	8.178	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.920	-0.964	38.071	-8.115	-8.115	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.875	-0.930	41.158	-7.398	-7.398	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.797	-0.856	43.405	-7.137	-7.137	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.939	-0.957	45.147	-6.382	-6.382	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.036	0.004	46.806	0.151	0.151	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.035	0.023	47.755	0.164	0.164	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.917	0.954	47.699	6.738	6.738	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.033	-0.012	51.320	0.167	0.167	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.004	0.006	53.618	0.133	0.133	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.030	0.011	54.331	0.118	0.118	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.928	0.962	52.666	6.158	6.158	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.940	0.980	57.505	5.646	5.646	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.023	0.017	57.713	0.111	0.111	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.052	0.028	59.697	0.100	0.100	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.919	-0.971	61.521	-4.981	-4.981	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.060	-0.025	63.305	0.119	0.119	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.827	-0.913	62.877	-4.987	-4.987	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.861	-0.920	64.916	-4.807	-4.807	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.855	0.934	66.154	4.942	4.942	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.882	0.957	68.363	4.755	4.755	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.852	0.905	65.351	4.977	4.977	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.964	0.988	70.463	4.653	4.653	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.020	0.027	73.429	0.056	0.056	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.060	-0.051	74.351	0.046	0.046	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.950	-0.957	76.999	-3.951	-3.951	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.843	-0.943	79.721	-3.972	-3.972	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.073	-0.038	78.026	0.052	0.052	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.001	-0.010	80.724	0.046	0.046	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.021	0.031	83.531	0.077	0.077	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.963	0.966	85.707	3.551	3.551	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.828	-0.883	87.882	-3.625	-3.625	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.058	0.005	87.316	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.031	-0.006	87.083	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.017	-0.003	83.203	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.884	0.941	82.747	3.732	3.732	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.001	-0.002	82.276	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.833	0.902	77.497	4.113	4.113	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.066	0.035	78.267	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	0.002	77.279	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.868	0.923	77.145	3.890	3.890	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.821	-0.899	74.818	-4.279	-4.279	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.015	-0.007	72.849	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.066	-0.032	72.225	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.865	0.921	69.870	4.535	4.535	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.003	-0.010	68.258	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.016	-0.005	67.483	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.784	-0.874	66.416	-4.688	-4.688	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.848	-0.911	65.638	-4.785	-4.785	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.793	0.887	62.947	4.794	4.794	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.040	-0.017	61.660	-0.108	-0.108	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.837	0.892	61.099	5.026	5.026	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.846	-0.917	58.229	-5.554	-5.554	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.008	-0.002	55.417	-0.107	-0.107	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.789	-0.864	56.281	-5.326	-5.326	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.868	0.920	54.522	5.398	5.398	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.861	-0.920	51.627	-6.179	-6.179	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.806	-0.899	51.221	-5.748	-5.748	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.902	-0.948	51.247	-5.991	-5.991	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.035	-0.011	48.496	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.003	-0.007	46.565	-0.216	-0.216	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.938	0.969	46.466	6.140	6.140	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.844	0.916	42.985	7.166	7.166	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.011	-0.026	42.791	-0.228	-0.228	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.833	-0.914	41.842	-7.050	-7.050	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.036	-0.023	42.286	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.832	-0.903	39.669	-7.743	-7.743	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.008	-0.004	36.343	-0.225	-0.225	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.875	0.915	37.402	6.842	6.842	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.811	0.907	36.223	8.040	8.040	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.049	0.023	33.529	-0.184	-0.184	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.897	0.980	32.511	8.411	8.411	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.041	-0.042	31.240	0.214	0.214	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.093	-0.029	26.287	0.093	0.093	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.028	0.010	27.687	-0.214	-0.214	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.813	-0.905	26.589	-10.663	-10.663	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.061	-0.039	22.790	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.082	-0.035	21.487	-0.659	-0.659	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.872	-0.942	17.098	-16.387	-16.387	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.006	-0.001	19.553	0.985	0.985	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.810	-0.911	21.042	-12.240	-12.240	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.042	-0.012	24.032	0.584	0.584	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.842	0.917	22.208	12.602	12.602	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.799	0.907	23.633	12.663	12.663	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.907	0.955	26.567	10.679	10.679	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.813	-0.901	27.047	-11.205	-11.205	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.006	0.006	26.850	0.370	0.370	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.850	0.909	29.800	10.505	10.505	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.010	-0.004	32.599	0.384	0.384	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.003	-0.010	31.896	0.345	0.345	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.771	-0.883	33.595	-8.682	-8.682	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.856	-0.930	35.577	-8.141	-8.141	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.070	-0.035	37.958	0.326	0.326	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.032	-0.012	35.966	0.243	0.243	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.785	0.888	36.379	8.640	8.640	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.829	-0.908	41.871	-6.550	-6.550	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.819	0.901	42.379	7.561	7.561	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.024	40.974	0.127	0.127	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.858	0.932	46.234	6.719	6.719	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.025	-0.008	47.160	0.168	0.168	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.065	-0.034	48.677	0.095	0.095	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.031	0.021	50.431	0.175	0.175	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.944	-0.973	52.495	-5.868	-5.868	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.040	-0.031	52.973	0.174	0.174	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.022	0.015	54.408	0.136	0.136	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.914	0.958	56.138	5.476	5.476	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.035	-0.019	58.071	0.131	0.131	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.045	0.017	58.375	0.125	0.125	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.861	0.912	58.130	5.592	5.592	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.879	0.962	62.108	4.967	4.967	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.037	0.018	63.516	0.101	0.101	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.057	0.055	63.611	0.110	0.110	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.019	-0.024	65.218	0.148	0.148	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.065	-0.026	68.058	0.081	0.081	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.764	-0.874	67.909	-4.703	-4.703	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.862	0.911	70.195	4.629	4.629	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.075	-0.047	71.881	0.080	0.080	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.007	0.003	73.967	0.072	0.072	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.046	0.003	71.440	0.056	0.056	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.960	0.965	75.044	4.296	4.296	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.025	0.011	77.856	0.046	0.046	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.029	0.010	78.564	0.052	0.052	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.034	0.004	79.918	0.053	0.053	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.066	-0.029	81.943	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.036	0.015	84.854	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.880	-0.941	87.669	-3.574	-3.574	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.044	-0.002	83.991	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.043	0.009	85.316	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.038	-0.008	81.925	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.018	0.017	82.904	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.052	0.023	81.829	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.024	0.001	79.140	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.036	0.031	78.184	-0.090	-0.090	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.980	-0.999	77.502	-4.111	-4.111	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.905	0.951	75.475	4.036	4.036	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.022	0.001	73.784	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.963	1.001	72.668	4.127	4.127	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.034	-0.016	71.194	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.001	0.008	68.943	-0.087	-0.087	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.917	-0.956	67.879	-4.609	-4.609	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.043	-0.023	66.222	-0.157	-0.157	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.032	-0.038	64.911	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.019	-0.015	63.106	-0.133	-0.133	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.922	0.970	62.464	4.688	4.688	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.984	0.994	60.879	4.953	4.953	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.010	0.013	57.884	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.848	0.914	57.105	5.507	5.507	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.935	-0.964	56.599	-5.496	-5.496	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.033	-0.007	53.690	-0.118	-0.118	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.047	0.029	53.001	-0.186	-0.186	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.817	-0.889	52.193	-5.933	-5.933	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.870	0.933	50.331	5.755	5.755	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.060	0.027	47.033	-0.208	-0.208	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.004	-0.013	47.471	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.919	0.953	46.586	6.303	6.303	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.005	0.015	43.244	-0.176	-0.176	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.001	0.004	42.664	-0.220	-0.220	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.007	-0.008	41.854	-0.243	-0.243	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.888	0.963	39.782	7.567	7.567	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.035	0.010	37.754	-0.228	-0.228	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.024	-0.008	35.439	-0.415	-0.415	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.875	0.928	35.759	8.453	8.453	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.728	-0.868	34.432	-8.865	-8.865	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.856	0.922	32.265	8.619	8.619	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.061	-0.029	30.987	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.917	-0.935	30.267	-9.937	-9.937	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.049	-0.033	27.934	-0.392	-0.392	0.000	0.000	0.000	0.000
196	A	196	ASP	-2	-1.913	-1.934	25.736	-24.699	-24.699	0.000	0.000	0.000	0.000

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