FMO DATABASE

FMODB ID: QK3LY

Calculation Name: 2FDB-P-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FDB

Chain ID: P

ChEMBL ID:

UniProt ID: P55075

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1875185.399599
FMO2-HF: Nuclear repulsion	1796668.266752
FMO2-HF: Total energy	-78517.132847
FMO2-MP2: Total energy	-78745.14315

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:2151:LYS)

Summations of interaction energy for fragment #1(A:2151: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.
-90.999	-82.415	16.285	-11.855	-13.014	-0.13

Interaction energy analysis for fragmet #1(A:2151:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.791 / q_NPA : 1.899

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	2153	ALA	0	0.119	0.089	3.882	-2.571	-0.554	-0.015	-1.051	-0.951	-0.002
34	A	2184	ASN	0	-0.095	-0.037	2.188	-15.678	-14.395	6.405	-2.802	-4.886	-0.026
35	A	2185	PRO	0	0.164	0.071	1.897	-44.056	-43.299	7.984	-4.666	-4.076	-0.065
36	A	2186	MET	0	-0.005	0.006	5.061	1.631	1.617	-0.001	-0.002	0.018	0.000
86	A	2236	GLU	-1	-0.880	-0.945	2.423	-134.317	-130.202	1.912	-3.250	-2.777	-0.037
87	A	2237	TYR	0	-0.020	-0.003	3.770	1.135	1.561	0.000	-0.084	-0.342	0.000
4	A	2154	PRO	0	-0.009	-0.006	6.578	-1.900	-1.900	0.000	0.000	0.000	0.000
5	A	2155	TYR	0	-0.047	-0.022	7.302	-0.345	-0.345	0.000	0.000	0.000	0.000
6	A	2156	TRP	0	0.062	0.013	11.553	-0.791	-0.791	0.000	0.000	0.000	0.000
7	A	2157	THR	0	-0.049	-0.043	11.710	-0.227	-0.227	0.000	0.000	0.000	0.000
8	A	2158	ASN	0	-0.004	-0.020	14.396	2.154	2.154	0.000	0.000	0.000	0.000
9	A	2159	THR	0	0.103	0.038	18.023	0.093	0.093	0.000	0.000	0.000	0.000
10	A	2160	GLU	-1	-0.913	-0.932	20.317	-23.480	-23.480	0.000	0.000	0.000	0.000
11	A	2161	LYS	1	0.860	0.917	21.909	25.752	25.752	0.000	0.000	0.000	0.000
12	A	2162	MET	0	-0.028	0.004	18.934	0.212	0.212	0.000	0.000	0.000	0.000
13	A	2163	GLU	-1	-0.769	-0.869	23.635	-24.804	-24.804	0.000	0.000	0.000	0.000
14	A	2164	LYS	1	0.867	0.958	25.886	21.033	21.033	0.000	0.000	0.000	0.000
15	A	2165	ARG	1	0.868	0.896	23.576	24.876	24.876	0.000	0.000	0.000	0.000
16	A	2166	LEU	0	0.014	0.012	28.774	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	2167	HIS	0	-0.013	-0.014	28.321	0.569	0.569	0.000	0.000	0.000	0.000
18	A	2168	ALA	0	0.065	0.041	33.257	0.122	0.122	0.000	0.000	0.000	0.000
19	A	2169	VAL	0	-0.069	-0.035	35.268	-0.165	-0.165	0.000	0.000	0.000	0.000
20	A	2170	PRO	0	0.008	0.010	38.277	0.260	0.260	0.000	0.000	0.000	0.000
21	A	2171	ALA	0	0.034	0.011	39.844	-0.469	-0.469	0.000	0.000	0.000	0.000
22	A	2172	ALA	0	0.005	0.001	40.939	0.102	0.102	0.000	0.000	0.000	0.000
23	A	2173	ASN	0	-0.003	0.005	36.835	0.099	0.099	0.000	0.000	0.000	0.000
24	A	2174	THR	0	-0.019	-0.009	32.289	0.005	0.005	0.000	0.000	0.000	0.000
25	A	2175	VAL	0	-0.004	0.014	30.489	-0.118	-0.118	0.000	0.000	0.000	0.000
26	A	2176	LYS	1	0.866	0.929	25.493	23.058	23.058	0.000	0.000	0.000	0.000
27	A	2177	PHE	0	0.018	0.031	25.200	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	2178	ARG	1	0.829	0.894	19.234	28.658	28.658	0.000	0.000	0.000	0.000
29	A	2179	CYS	0	-0.031	0.000	18.595	1.146	1.146	0.000	0.000	0.000	0.000
30	A	2180	PRO	0	0.002	0.000	16.957	-1.669	-1.669	0.000	0.000	0.000	0.000
31	A	2181	ALA	0	0.051	0.044	12.605	-0.402	-0.402	0.000	0.000	0.000	0.000
32	A	2182	GLY	0	0.009	0.014	9.549	0.082	0.082	0.000	0.000	0.000	0.000
33	A	2183	GLY	0	0.033	0.001	6.394	2.672	2.672	0.000	0.000	0.000	0.000
37	A	2187	PRO	0	-0.036	0.000	8.136	1.574	1.574	0.000	0.000	0.000	0.000
38	A	2188	THR	0	-0.002	0.003	9.670	3.847	3.847	0.000	0.000	0.000	0.000
39	A	2189	MET	0	0.000	0.012	13.079	-0.160	-0.160	0.000	0.000	0.000	0.000
40	A	2190	ARG	1	0.829	0.897	15.824	34.200	34.200	0.000	0.000	0.000	0.000
41	A	2191	TRP	0	0.028	-0.024	19.327	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	2192	LEU	0	-0.034	-0.005	22.360	0.565	0.565	0.000	0.000	0.000	0.000
43	A	2193	LYS	1	0.940	0.985	25.203	18.149	18.149	0.000	0.000	0.000	0.000
44	A	2194	ASN	0	-0.007	-0.017	28.910	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	2195	GLY	0	0.032	0.025	26.427	0.306	0.306	0.000	0.000	0.000	0.000
46	A	2196	LYS	1	0.924	0.958	26.839	19.981	19.981	0.000	0.000	0.000	0.000
47	A	2197	GLU	-1	-0.849	-0.923	24.817	-22.925	-22.925	0.000	0.000	0.000	0.000
48	A	2198	PHE	0	-0.006	-0.003	25.955	0.929	0.929	0.000	0.000	0.000	0.000
49	A	2199	LYS	1	0.890	0.949	27.236	19.920	19.920	0.000	0.000	0.000	0.000
50	A	2200	GLN	0	0.028	0.007	28.189	0.738	0.738	0.000	0.000	0.000	0.000
51	A	2201	GLU	-1	-0.828	-0.929	31.774	-18.379	-18.379	0.000	0.000	0.000	0.000
52	A	2202	HIS	0	-0.053	-0.019	30.803	0.074	0.074	0.000	0.000	0.000	0.000
53	A	2203	ARG	1	0.737	0.838	33.055	17.938	17.938	0.000	0.000	0.000	0.000
54	A	2204	ILE	0	0.051	0.028	36.183	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	2205	GLY	0	0.000	0.001	37.006	-0.121	-0.121	0.000	0.000	0.000	0.000
56	A	2206	GLY	0	0.008	0.030	33.245	-0.389	-0.389	0.000	0.000	0.000	0.000
57	A	2207	TYR	0	-0.095	-0.073	25.523	-0.296	-0.296	0.000	0.000	0.000	0.000
58	A	2208	LYS	1	0.870	0.923	28.126	19.011	19.011	0.000	0.000	0.000	0.000
59	A	2209	VAL	0	0.045	0.009	22.465	-0.279	-0.279	0.000	0.000	0.000	0.000
60	A	2210	ARG	1	0.822	0.889	22.509	25.833	25.833	0.000	0.000	0.000	0.000
61	A	2211	ASN	0	0.062	0.019	17.215	-0.246	-0.246	0.000	0.000	0.000	0.000
62	A	2212	GLN	0	0.046	0.034	16.893	-0.693	-0.693	0.000	0.000	0.000	0.000
63	A	2213	HIS	-1	-0.818	-0.904	17.582	-26.918	-26.918	0.000	0.000	0.000	0.000
64	A	2214	TRP	0	0.045	0.027	12.257	1.414	1.414	0.000	0.000	0.000	0.000
65	A	2215	SER	0	-0.020	-0.019	18.861	0.938	0.938	0.000	0.000	0.000	0.000
66	A	2216	LEU	0	0.036	0.045	22.625	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	2217	ILE	0	-0.041	-0.036	25.038	0.206	0.206	0.000	0.000	0.000	0.000
68	A	2218	MET	0	0.025	0.026	28.647	0.169	0.169	0.000	0.000	0.000	0.000
69	A	2219	GLU	-1	-0.811	-0.887	31.903	-18.781	-18.781	0.000	0.000	0.000	0.000
70	A	2220	SER	0	0.033	0.018	34.915	0.345	0.345	0.000	0.000	0.000	0.000
71	A	2221	VAL	0	-0.045	-0.017	34.520	0.149	0.149	0.000	0.000	0.000	0.000
72	A	2222	VAL	0	0.065	0.027	37.613	0.481	0.481	0.000	0.000	0.000	0.000
73	A	2223	PRO	0	0.055	0.009	39.072	-0.399	-0.399	0.000	0.000	0.000	0.000
74	A	2224	SER	0	0.031	0.023	38.958	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	2225	ASP	-1	-0.809	-0.883	34.835	-17.759	-17.759	0.000	0.000	0.000	0.000
76	A	2226	LYS	1	0.829	0.934	34.536	14.826	14.826	0.000	0.000	0.000	0.000
77	A	2227	GLY	0	-0.005	0.006	33.753	0.090	0.090	0.000	0.000	0.000	0.000
78	A	2228	ASN	0	-0.009	0.007	29.007	-0.196	-0.196	0.000	0.000	0.000	0.000
79	A	2229	TYR	0	-0.018	-0.040	26.888	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	2230	THR	0	0.016	0.016	21.729	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	2231	CYS	0	-0.005	0.028	18.719	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	2232	VAL	0	0.000	-0.009	15.984	0.015	0.015	0.000	0.000	0.000	0.000
83	A	2233	VAL	0	-0.006	-0.006	11.973	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	2234	GLU	-1	-0.755	-0.833	10.692	-37.946	-37.946	0.000	0.000	0.000	0.000
85	A	2235	ASN	0	-0.052	-0.048	4.866	1.940	1.940	0.000	0.000	0.000	0.000
88	A	2238	GLY	0	0.045	0.016	5.812	2.974	2.974	0.000	0.000	0.000	0.000
89	A	2239	SER	0	-0.036	-0.051	9.495	-1.002	-1.002	0.000	0.000	0.000	0.000
90	A	2240	ILE	0	-0.023	0.009	12.286	1.052	1.052	0.000	0.000	0.000	0.000
91	A	2241	ASN	0	-0.023	-0.027	14.720	1.342	1.342	0.000	0.000	0.000	0.000
92	A	2242	HIS	0	0.029	0.009	18.176	-0.789	-0.789	0.000	0.000	0.000	0.000
93	A	2243	THR	0	-0.049	-0.029	21.076	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	2244	TYR	0	-0.057	-0.037	23.480	0.197	0.197	0.000	0.000	0.000	0.000
95	A	2245	HIS	0	-0.019	-0.028	27.392	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	2246	LEU	0	-0.037	-0.010	31.103	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	2247	ASP	-1	-0.801	-0.900	33.342	-15.697	-15.697	0.000	0.000	0.000	0.000
98	A	2248	VAL	0	-0.001	-0.001	37.068	-0.173	-0.173	0.000	0.000	0.000	0.000
99	A	2249	VAL	0	-0.008	-0.009	39.519	0.340	0.340	0.000	0.000	0.000	0.000
100	A	2250	GLU	-1	-0.838	-0.927	43.083	-14.201	-14.201	0.000	0.000	0.000	0.000
101	A	2251	ARG	1	0.763	0.839	44.850	13.985	13.985	0.000	0.000	0.000	0.000
102	A	2252	SER	0	0.022	0.008	47.706	0.122	0.122	0.000	0.000	0.000	0.000
103	A	2253	ARG	1	0.955	0.977	47.967	12.845	12.845	0.000	0.000	0.000	0.000
104	A	2254	HIS	0	-0.035	-0.024	52.033	0.168	0.168	0.000	0.000	0.000	0.000
105	A	2255	ARG	1	0.955	1.001	55.766	10.137	10.137	0.000	0.000	0.000	0.000
106	A	2256	PRO	0	-0.006	0.005	58.812	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	2257	ILE	0	0.000	-0.003	57.888	0.167	0.167	0.000	0.000	0.000	0.000
108	A	2258	LEU	0	0.018	0.016	61.206	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	2259	GLN	0	0.035	0.016	62.777	0.100	0.100	0.000	0.000	0.000	0.000
110	A	2260	ALA	0	0.022	0.002	64.761	0.134	0.134	0.000	0.000	0.000	0.000
111	A	2261	GLY	0	0.006	0.002	67.580	0.006	0.006	0.000	0.000	0.000	0.000
112	A	2262	LEU	0	-0.051	0.003	66.663	0.085	0.085	0.000	0.000	0.000	0.000
113	A	2263	PRO	0	0.012	-0.005	69.133	-0.128	-0.128	0.000	0.000	0.000	0.000
114	A	2264	ALA	0	0.037	0.022	72.009	0.038	0.038	0.000	0.000	0.000	0.000
115	A	2265	ASN	0	0.008	-0.013	74.639	0.005	0.005	0.000	0.000	0.000	0.000
116	A	2266	ALA	0	0.034	0.030	78.365	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	2267	SER	0	-0.041	-0.042	80.237	0.107	0.107	0.000	0.000	0.000	0.000
118	A	2268	THR	0	-0.020	-0.004	83.580	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	2269	VAL	0	0.019	0.022	85.771	0.045	0.045	0.000	0.000	0.000	0.000
120	A	2270	VAL	0	0.020	-0.003	87.983	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	2271	GLY	0	-0.039	-0.011	88.437	0.049	0.049	0.000	0.000	0.000	0.000
122	A	2272	GLY	0	-0.034	0.001	85.911	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	2273	ASP	-1	-0.872	-0.942	80.441	-7.942	-7.942	0.000	0.000	0.000	0.000
124	A	2274	VAL	0	-0.031	-0.022	78.882	0.003	0.003	0.000	0.000	0.000	0.000
125	A	2275	GLU	-1	-0.882	-0.937	72.759	-8.925	-8.925	0.000	0.000	0.000	0.000
126	A	2276	PHE	0	-0.020	-0.001	73.782	0.017	0.017	0.000	0.000	0.000	0.000
127	A	2277	VAL	0	0.019	0.012	67.623	-0.107	-0.107	0.000	0.000	0.000	0.000
128	A	2278	CYS	0	-0.059	-0.041	66.963	0.015	0.015	0.000	0.000	0.000	0.000
129	A	2279	LYS	1	0.889	0.944	62.450	9.817	9.817	0.000	0.000	0.000	0.000
130	A	2280	VAL	0	0.022	0.009	60.303	0.046	0.046	0.000	0.000	0.000	0.000
131	A	2281	TYR	0	0.033	0.019	56.685	-0.072	-0.072	0.000	0.000	0.000	0.000
132	A	2282	SER	0	-0.023	-0.045	56.167	0.127	0.127	0.000	0.000	0.000	0.000
133	A	2283	ASP	-1	-0.760	-0.809	49.569	-13.306	-13.306	0.000	0.000	0.000	0.000
134	A	2284	ALA	0	0.009	0.000	52.459	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	2285	GLN	0	0.041	0.024	53.383	0.045	0.045	0.000	0.000	0.000	0.000
136	A	2286	PRO	0	-0.024	-0.006	55.375	0.088	0.088	0.000	0.000	0.000	0.000
137	A	2287	HIS	0	0.011	0.013	59.154	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	2288	ILE	0	0.013	-0.014	62.128	0.021	0.021	0.000	0.000	0.000	0.000
139	A	2289	GLN	0	-0.034	-0.015	65.351	0.115	0.115	0.000	0.000	0.000	0.000
140	A	2290	TRP	0	0.027	0.005	68.441	0.082	0.082	0.000	0.000	0.000	0.000
141	A	2291	ILE	0	-0.022	-0.023	71.600	0.067	0.067	0.000	0.000	0.000	0.000
142	A	2292	LYS	1	0.916	0.987	75.192	7.897	7.897	0.000	0.000	0.000	0.000
143	A	2293	HIS	1	0.818	0.889	76.401	8.370	8.370	0.000	0.000	0.000	0.000
144	A	2294	VAL	0	0.029	0.018	80.793	0.095	0.095	0.000	0.000	0.000	0.000
145	A	2308	TYR	1	0.853	0.918	81.029	7.929	7.929	0.000	0.000	0.000	0.000
146	A	2309	LEU	0	0.068	0.039	75.460	0.031	0.031	0.000	0.000	0.000	0.000
147	A	2310	LYS	1	1.013	1.012	78.312	8.048	8.048	0.000	0.000	0.000	0.000
148	A	2311	VAL	0	0.002	0.005	71.778	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	2312	LEU	0	-0.018	-0.008	74.158	0.105	0.105	0.000	0.000	0.000	0.000
150	A	2313	LYS	1	0.879	0.927	67.069	9.459	9.459	0.000	0.000	0.000	0.000
151	A	2314	ALA	0	0.035	0.036	69.583	0.100	0.100	0.000	0.000	0.000	0.000
152	A	2315	ALA	0	0.009	0.011	68.539	-0.095	-0.095	0.000	0.000	0.000	0.000
153	A	2316	GLY	0	0.023	-0.001	65.073	0.023	0.023	0.000	0.000	0.000	0.000
154	A	2317	VAL	0	-0.048	-0.017	59.762	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	2318	ASN	0	-0.012	-0.016	54.945	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	2319	THR	0	-0.069	-0.055	55.845	0.006	0.006	0.000	0.000	0.000	0.000
157	A	2320	THR	0	0.009	-0.011	49.840	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	2321	ASP	-1	-0.884	-0.931	51.852	-11.876	-11.876	0.000	0.000	0.000	0.000
159	A	2322	LYS	1	0.846	0.920	53.919	11.221	11.221	0.000	0.000	0.000	0.000
160	A	2323	GLU	-1	-0.810	-0.865	57.154	-11.305	-11.305	0.000	0.000	0.000	0.000
161	A	2324	ILE	0	-0.043	-0.030	59.949	0.117	0.117	0.000	0.000	0.000	0.000
162	A	2325	GLU	-1	-0.867	-0.933	63.114	-9.837	-9.837	0.000	0.000	0.000	0.000
163	A	2326	VAL	0	0.011	-0.005	66.372	0.043	0.043	0.000	0.000	0.000	0.000
164	A	2327	LEU	0	-0.007	0.005	69.900	0.005	0.005	0.000	0.000	0.000	0.000
165	A	2328	TYR	0	-0.046	-0.036	71.435	0.025	0.025	0.000	0.000	0.000	0.000
166	A	2329	ILE	0	-0.038	-0.019	75.708	0.005	0.005	0.000	0.000	0.000	0.000
167	A	2330	ARG	1	0.958	0.968	78.897	8.151	8.151	0.000	0.000	0.000	0.000
168	A	2331	ASN	0	-0.038	-0.012	81.901	0.077	0.077	0.000	0.000	0.000	0.000
169	A	2332	VAL	0	-0.023	0.004	83.085	0.042	0.042	0.000	0.000	0.000	0.000
170	A	2333	THR	0	0.004	-0.025	85.653	0.139	0.139	0.000	0.000	0.000	0.000
171	A	2334	PHE	0	0.036	-0.013	87.643	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	2335	GLU	-1	-0.945	-0.955	86.742	-7.432	-7.432	0.000	0.000	0.000	0.000
173	A	2336	ASP	-1	-0.869	-0.907	83.379	-7.826	-7.826	0.000	0.000	0.000	0.000
174	A	2337	ALA	0	0.062	0.049	83.546	-0.119	-0.119	0.000	0.000	0.000	0.000
175	A	2338	GLY	0	-0.023	-0.017	84.044	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	2339	GLU	-1	-0.861	-0.914	78.032	-8.388	-8.388	0.000	0.000	0.000	0.000
177	A	2340	TYR	0	-0.036	-0.049	76.146	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	2341	THR	0	-0.032	-0.014	71.927	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	2342	CYS	0	0.008	0.032	68.287	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	2343	LEU	0	-0.010	-0.017	67.461	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	2344	ALA	0	0.049	0.023	62.857	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	2345	GLY	0	-0.008	-0.016	62.374	0.057	0.057	0.000	0.000	0.000	0.000
183	A	2346	ASN	0	0.029	-0.001	56.651	0.007	0.007	0.000	0.000	0.000	0.000
184	A	2347	SER	0	-0.002	-0.011	53.546	0.143	0.143	0.000	0.000	0.000	0.000
185	A	2348	ILE	0	-0.075	-0.018	53.275	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	2349	GLY	0	0.018	0.005	57.122	0.137	0.137	0.000	0.000	0.000	0.000
187	A	2350	ILE	0	0.008	-0.005	60.905	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	2351	SER	0	-0.038	-0.017	63.808	0.070	0.070	0.000	0.000	0.000	0.000
189	A	2352	PHE	0	0.024	0.002	65.570	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	2353	HIS	0	-0.046	-0.009	67.085	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	2354	SER	0	-0.032	-0.038	70.958	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	2355	ALA	0	-0.003	0.031	74.647	0.001	0.001	0.000	0.000	0.000	0.000
193	A	2356	TRP	0	0.006	-0.016	76.752	0.089	0.089	0.000	0.000	0.000	0.000
194	A	2357	LEU	0	-0.011	0.007	80.505	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	2358	THR	0	-0.032	-0.016	82.411	0.089	0.089	0.000	0.000	0.000	0.000
196	A	2359	VAL	0	-0.007	-0.019	85.738	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	2360	LEU	-1	-0.863	-0.917	88.220	-7.008	-7.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2151:LYS)