FMO DATABASE

FMODB ID: JV7G9

Calculation Name: 3NEY-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | unknown atom or ion

Ligand 3-letter code: SO4 | UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q00013

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1883371.056216
FMO2-HF: Nuclear repulsion	1812532.981964
FMO2-HF: Total energy	-70838.074251
FMO2-MP2: Total energy	-71047.350276

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:279:PHE)

Summations of interaction energy for fragment #1(A:279:PHE)

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.
-92.725	-77.561	13.798	-8.134	-20.827	-0.034

Interaction energy analysis for fragmet #1(A:279:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.914

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	281	GLY	0	0.115	0.071	3.021	7.980	11.105	0.008	-1.436	-1.697	-0.003
4	A	282	ARG	1	0.695	0.824	3.304	18.569	19.582	0.035	-0.532	-0.517	-0.004
5	A	283	LYS	1	0.875	0.932	2.721	27.117	31.166	3.098	-1.790	-5.356	0.016
6	A	284	THR	0	-0.022	-0.027	4.023	-0.250	0.050	0.003	0.077	-0.380	0.000
91	A	369	ILE	0	-0.020	0.017	4.724	-0.390	-0.314	-0.001	-0.005	-0.068	0.000
92	A	370	HIS	0	-0.019	-0.017	2.180	-3.827	-2.440	1.320	-1.027	-1.680	0.000
93	A	371	LYS	1	0.856	0.923	2.714	14.167	15.657	0.550	-0.584	-1.455	-0.014
95	A	373	ASN	0	-0.088	-0.051	2.404	-10.258	-9.220	4.749	-2.344	-3.443	0.001
96	A	374	LYS	1	0.917	0.989	3.011	22.162	21.916	1.295	1.453	-2.503	-0.007
97	A	375	ILE	0	-0.010	-0.007	2.132	-9.309	-6.554	2.740	-1.929	-3.567	-0.023
98	A	376	ALA	0	-0.005	0.007	3.825	3.831	3.943	0.002	-0.015	-0.099	0.000
177	A	455	SER	0	-0.044	-0.028	4.482	1.624	1.689	-0.001	-0.002	-0.062	0.000
7	A	285	LEU	0	-0.005	0.014	6.718	0.176	0.176	0.000	0.000	0.000	0.000
8	A	286	VAL	0	-0.015	-0.012	9.533	0.747	0.747	0.000	0.000	0.000	0.000
9	A	287	LEU	0	-0.004	0.014	12.929	0.385	0.385	0.000	0.000	0.000	0.000
10	A	288	ILE	0	0.024	0.010	15.888	0.594	0.594	0.000	0.000	0.000	0.000
11	A	289	GLY	0	0.044	0.015	19.327	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	290	ALA	0	0.009	0.022	22.707	0.076	0.076	0.000	0.000	0.000	0.000
13	A	291	SER	0	0.007	-0.008	25.530	-0.275	-0.275	0.000	0.000	0.000	0.000
14	A	292	GLY	0	0.058	0.022	26.191	0.359	0.359	0.000	0.000	0.000	0.000
15	A	293	VAL	0	-0.051	-0.016	22.919	0.082	0.082	0.000	0.000	0.000	0.000
16	A	294	GLY	0	0.036	0.022	23.919	-0.182	-0.182	0.000	0.000	0.000	0.000
17	A	295	ARG	1	0.821	0.898	18.193	13.065	13.065	0.000	0.000	0.000	0.000
18	A	296	SER	0	0.047	0.014	18.751	-0.716	-0.716	0.000	0.000	0.000	0.000
19	A	297	HIS	0	0.007	0.000	19.242	-0.555	-0.555	0.000	0.000	0.000	0.000
20	A	298	ILE	0	0.007	0.016	16.054	-0.257	-0.257	0.000	0.000	0.000	0.000
21	A	299	LYS	1	0.933	0.981	14.231	13.910	13.910	0.000	0.000	0.000	0.000
22	A	300	ASN	0	-0.020	-0.014	15.118	-0.986	-0.986	0.000	0.000	0.000	0.000
23	A	301	ALA	0	0.024	0.016	17.469	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	302	LEU	0	0.010	0.006	11.978	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	303	LEU	0	-0.048	-0.030	11.616	-0.671	-0.671	0.000	0.000	0.000	0.000
26	A	304	SER	0	-0.050	-0.022	13.937	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	305	GLN	0	-0.028	-0.008	15.153	-0.343	-0.343	0.000	0.000	0.000	0.000
28	A	306	ASN	0	-0.012	0.002	10.685	0.314	0.314	0.000	0.000	0.000	0.000
29	A	307	PRO	0	0.045	0.033	10.616	-1.618	-1.618	0.000	0.000	0.000	0.000
30	A	308	GLU	-1	-0.884	-0.960	10.141	-23.416	-23.416	0.000	0.000	0.000	0.000
31	A	309	LYS	1	0.824	0.903	6.185	28.053	28.053	0.000	0.000	0.000	0.000
32	A	310	PHE	0	0.005	-0.009	5.662	-3.919	-3.919	0.000	0.000	0.000	0.000
33	A	311	VAL	0	-0.002	-0.004	7.734	1.703	1.703	0.000	0.000	0.000	0.000
34	A	312	TYR	0	0.028	0.012	9.260	-0.752	-0.752	0.000	0.000	0.000	0.000
35	A	313	PRO	0	-0.036	-0.008	10.860	0.352	0.352	0.000	0.000	0.000	0.000
36	A	314	VAL	0	0.025	0.015	12.605	0.558	0.558	0.000	0.000	0.000	0.000
37	A	315	PRO	0	-0.010	0.010	16.148	0.013	0.013	0.000	0.000	0.000	0.000
38	A	316	TYR	0	0.035	0.003	17.019	0.498	0.498	0.000	0.000	0.000	0.000
39	A	317	THR	0	-0.019	-0.023	21.426	0.199	0.199	0.000	0.000	0.000	0.000
40	A	318	THR	0	0.033	0.022	25.118	0.015	0.015	0.000	0.000	0.000	0.000
41	A	319	ARG	1	0.815	0.930	27.038	10.033	10.033	0.000	0.000	0.000	0.000
42	A	320	PRO	0	0.006	-0.004	29.415	-0.152	-0.152	0.000	0.000	0.000	0.000
43	A	321	PRO	0	0.008	0.029	28.868	0.006	0.006	0.000	0.000	0.000	0.000
44	A	322	ARG	1	0.828	0.873	29.095	9.477	9.477	0.000	0.000	0.000	0.000
45	A	323	LYS	1	0.958	0.954	32.159	7.089	7.089	0.000	0.000	0.000	0.000
46	A	324	SER	0	-0.015	0.005	32.365	0.045	0.045	0.000	0.000	0.000	0.000
47	A	325	GLU	-1	-0.794	-0.868	27.726	-9.740	-9.740	0.000	0.000	0.000	0.000
48	A	326	GLU	-1	-0.870	-0.929	24.877	-9.891	-9.891	0.000	0.000	0.000	0.000
49	A	327	ASP	-1	-0.855	-0.946	24.008	-11.301	-11.301	0.000	0.000	0.000	0.000
50	A	328	GLY	0	0.021	0.014	20.098	-0.198	-0.198	0.000	0.000	0.000	0.000
51	A	329	LYS	1	0.900	0.960	19.090	10.530	10.530	0.000	0.000	0.000	0.000
52	A	330	GLU	-1	-0.964	-0.989	19.575	-11.332	-11.332	0.000	0.000	0.000	0.000
53	A	331	TYR	0	-0.041	-0.044	20.567	-0.178	-0.178	0.000	0.000	0.000	0.000
54	A	332	HIS	0	-0.022	0.009	16.588	0.029	0.029	0.000	0.000	0.000	0.000
55	A	333	PHE	0	-0.055	-0.043	22.017	0.134	0.134	0.000	0.000	0.000	0.000
56	A	334	ILE	0	0.005	0.013	23.630	0.095	0.095	0.000	0.000	0.000	0.000
57	A	335	SER	0	0.007	-0.021	26.819	0.080	0.080	0.000	0.000	0.000	0.000
58	A	336	THR	0	-0.011	-0.030	28.968	-0.201	-0.201	0.000	0.000	0.000	0.000
59	A	337	GLU	-1	-0.791	-0.864	30.585	-8.637	-8.637	0.000	0.000	0.000	0.000
60	A	338	GLU	-1	-0.940	-0.971	24.614	-10.699	-10.699	0.000	0.000	0.000	0.000
61	A	339	MET	0	-0.019	0.004	24.005	-0.405	-0.405	0.000	0.000	0.000	0.000
62	A	340	THR	0	-0.011	-0.022	26.335	-0.201	-0.201	0.000	0.000	0.000	0.000
63	A	341	ARG	1	0.940	0.981	26.435	9.733	9.733	0.000	0.000	0.000	0.000
64	A	342	ASN	0	0.036	0.020	22.437	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	343	ILE	0	-0.029	-0.010	23.098	-0.387	-0.387	0.000	0.000	0.000	0.000
66	A	344	SER	0	-0.073	-0.036	24.982	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	345	ALA	0	-0.007	-0.006	23.387	0.009	0.009	0.000	0.000	0.000	0.000
68	A	346	ASN	0	-0.065	-0.033	21.540	-0.479	-0.479	0.000	0.000	0.000	0.000
69	A	347	GLU	-1	-0.827	-0.909	18.828	-13.084	-13.084	0.000	0.000	0.000	0.000
70	A	348	PHE	0	-0.080	-0.046	17.552	-0.707	-0.707	0.000	0.000	0.000	0.000
71	A	349	LEU	0	-0.026	0.007	13.034	0.109	0.109	0.000	0.000	0.000	0.000
72	A	350	GLU	-1	-0.766	-0.875	17.000	-13.298	-13.298	0.000	0.000	0.000	0.000
73	A	351	PHE	0	-0.002	-0.014	19.671	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	352	GLY	0	0.030	0.021	22.828	0.140	0.140	0.000	0.000	0.000	0.000
75	A	353	SER	0	-0.009	-0.019	26.126	0.078	0.078	0.000	0.000	0.000	0.000
76	A	354	TYR	0	-0.004	-0.006	28.210	0.014	0.014	0.000	0.000	0.000	0.000
77	A	355	GLN	0	-0.002	-0.009	30.054	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	356	GLY	0	0.013	0.006	33.358	0.088	0.088	0.000	0.000	0.000	0.000
79	A	357	ASN	0	-0.024	0.000	29.831	0.081	0.081	0.000	0.000	0.000	0.000
80	A	358	MET	0	0.025	0.031	26.257	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	359	PHE	0	-0.010	-0.009	23.321	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	360	GLY	0	0.064	0.026	21.014	0.127	0.127	0.000	0.000	0.000	0.000
83	A	361	THR	0	0.023	0.018	14.476	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	362	LYS	1	0.855	0.928	15.938	12.750	12.750	0.000	0.000	0.000	0.000
85	A	363	PHE	0	0.031	0.012	13.220	-1.126	-1.126	0.000	0.000	0.000	0.000
86	A	364	GLU	-1	-0.841	-0.913	11.565	-20.847	-20.847	0.000	0.000	0.000	0.000
87	A	365	THR	0	0.008	0.003	11.034	-0.867	-0.867	0.000	0.000	0.000	0.000
88	A	366	VAL	0	0.040	0.023	7.900	-0.767	-0.767	0.000	0.000	0.000	0.000
89	A	367	HIS	1	0.882	0.943	6.988	19.335	19.335	0.000	0.000	0.000	0.000
90	A	368	GLN	0	-0.011	-0.026	7.029	-1.835	-1.835	0.000	0.000	0.000	0.000
94	A	372	GLN	0	-0.050	-0.024	5.080	1.486	1.486	0.000	0.000	0.000	0.000
99	A	377	ILE	0	-0.013	-0.009	6.974	-0.093	-0.093	0.000	0.000	0.000	0.000
100	A	378	LEU	0	-0.015	-0.023	10.184	0.802	0.802	0.000	0.000	0.000	0.000
101	A	379	ASP	-1	-0.823	-0.933	13.010	-15.382	-15.382	0.000	0.000	0.000	0.000
102	A	380	ILE	0	-0.041	-0.008	15.672	0.510	0.510	0.000	0.000	0.000	0.000
103	A	381	GLU	-1	-0.872	-0.934	18.046	-11.530	-11.530	0.000	0.000	0.000	0.000
104	A	382	PRO	0	0.002	-0.007	20.777	-0.385	-0.385	0.000	0.000	0.000	0.000
105	A	383	GLN	0	0.048	0.022	21.901	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	384	THR	0	-0.052	-0.053	17.549	0.030	0.030	0.000	0.000	0.000	0.000
107	A	385	LEU	0	-0.005	-0.003	17.019	-0.839	-0.839	0.000	0.000	0.000	0.000
108	A	386	LYS	1	0.895	0.954	18.310	11.124	11.124	0.000	0.000	0.000	0.000
109	A	387	ILE	0	-0.021	-0.007	16.408	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	388	VAL	0	0.034	0.006	13.154	-0.693	-0.693	0.000	0.000	0.000	0.000
111	A	389	ARG	1	0.880	0.962	13.114	14.044	14.044	0.000	0.000	0.000	0.000
112	A	390	THR	0	0.028	0.014	12.464	0.025	0.025	0.000	0.000	0.000	0.000
113	A	391	ALA	0	0.107	0.053	9.627	-1.394	-1.394	0.000	0.000	0.000	0.000
114	A	392	GLU	-1	-0.920	-0.948	8.108	-26.155	-26.155	0.000	0.000	0.000	0.000
115	A	393	LEU	0	0.024	0.012	7.448	-2.791	-2.791	0.000	0.000	0.000	0.000
116	A	394	SER	0	-0.016	-0.004	5.712	-2.358	-2.358	0.000	0.000	0.000	0.000
117	A	395	PRO	0	0.014	0.010	7.245	-2.428	-2.428	0.000	0.000	0.000	0.000
118	A	396	PHE	0	0.027	0.028	9.314	0.215	0.215	0.000	0.000	0.000	0.000
119	A	397	ILE	0	-0.024	-0.020	10.862	0.509	0.509	0.000	0.000	0.000	0.000
120	A	398	VAL	0	0.014	-0.002	13.791	0.569	0.569	0.000	0.000	0.000	0.000
121	A	399	PHE	0	0.003	0.007	16.517	0.324	0.324	0.000	0.000	0.000	0.000
122	A	400	ILE	0	-0.028	-0.022	17.843	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	401	ALA	0	0.031	0.010	21.472	0.367	0.367	0.000	0.000	0.000	0.000
124	A	402	PRO	0	-0.003	-0.010	25.257	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	403	THR	0	-0.041	-0.043	28.140	0.003	0.003	0.000	0.000	0.000	0.000
126	A	404	ASP	-1	-0.911	-0.946	30.065	-8.439	-8.439	0.000	0.000	0.000	0.000
127	A	405	GLN	0	-0.058	-0.026	33.285	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	406	GLY	0	0.037	0.006	35.653	0.143	0.143	0.000	0.000	0.000	0.000
129	A	407	THR	0	-0.054	-0.025	39.195	0.246	0.246	0.000	0.000	0.000	0.000
130	A	408	GLN	0	0.040	0.035	37.612	-0.343	-0.343	0.000	0.000	0.000	0.000
131	A	409	THR	0	0.026	0.009	37.499	0.150	0.150	0.000	0.000	0.000	0.000
132	A	410	GLU	-1	-0.815	-0.918	38.460	-7.368	-7.368	0.000	0.000	0.000	0.000
133	A	411	ALA	0	-0.011	-0.007	35.603	-0.116	-0.116	0.000	0.000	0.000	0.000
134	A	412	LEU	0	-0.003	0.007	32.513	-0.222	-0.222	0.000	0.000	0.000	0.000
135	A	413	GLN	0	-0.008	-0.007	34.246	-0.178	-0.178	0.000	0.000	0.000	0.000
136	A	414	GLN	0	0.000	0.014	34.983	-0.167	-0.167	0.000	0.000	0.000	0.000
137	A	415	LEU	0	0.031	0.018	28.254	-0.179	-0.179	0.000	0.000	0.000	0.000
138	A	416	GLN	0	0.019	-0.012	30.499	-0.410	-0.410	0.000	0.000	0.000	0.000
139	A	417	LYS	1	0.849	0.915	31.914	8.154	8.154	0.000	0.000	0.000	0.000
140	A	418	ASP	-1	-0.867	-0.931	30.252	-8.977	-8.977	0.000	0.000	0.000	0.000
141	A	419	SER	0	0.005	-0.011	27.507	-0.455	-0.455	0.000	0.000	0.000	0.000
142	A	420	GLU	-1	-0.795	-0.854	27.914	-10.038	-10.038	0.000	0.000	0.000	0.000
143	A	421	ALA	0	-0.012	-0.008	30.188	-0.099	-0.099	0.000	0.000	0.000	0.000
144	A	422	ILE	0	-0.015	0.002	24.162	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	423	ARG	1	0.826	0.867	25.556	10.063	10.063	0.000	0.000	0.000	0.000
146	A	424	SER	0	-0.053	-0.032	26.624	-0.248	-0.248	0.000	0.000	0.000	0.000
147	A	425	GLN	0	-0.060	-0.026	27.868	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	426	TYR	0	-0.014	-0.021	22.710	-0.250	-0.250	0.000	0.000	0.000	0.000
149	A	427	ALA	0	0.039	0.030	22.599	-0.581	-0.581	0.000	0.000	0.000	0.000
150	A	428	HIS	0	-0.019	-0.003	22.109	-0.789	-0.789	0.000	0.000	0.000	0.000
151	A	429	TYR	0	-0.022	-0.028	18.489	-0.518	-0.518	0.000	0.000	0.000	0.000
152	A	430	PHE	0	-0.039	-0.015	17.431	-0.749	-0.749	0.000	0.000	0.000	0.000
153	A	431	ASP	-1	-0.777	-0.849	13.409	-20.295	-20.295	0.000	0.000	0.000	0.000
154	A	432	LEU	0	-0.004	-0.002	15.864	0.286	0.286	0.000	0.000	0.000	0.000
155	A	433	SER	0	-0.037	-0.023	18.017	0.382	0.382	0.000	0.000	0.000	0.000
156	A	434	LEU	0	-0.017	-0.003	17.589	0.085	0.085	0.000	0.000	0.000	0.000
157	A	435	VAL	0	0.017	0.022	21.702	0.167	0.167	0.000	0.000	0.000	0.000
158	A	436	ASN	0	-0.027	-0.018	23.502	-0.329	-0.329	0.000	0.000	0.000	0.000
159	A	437	ASN	0	0.003	0.010	24.493	0.660	0.660	0.000	0.000	0.000	0.000
160	A	438	GLY	0	0.032	0.024	25.806	0.102	0.102	0.000	0.000	0.000	0.000
161	A	439	VAL	0	0.018	0.009	20.271	-0.356	-0.356	0.000	0.000	0.000	0.000
162	A	440	ASP	-1	-0.853	-0.925	20.677	-13.245	-13.245	0.000	0.000	0.000	0.000
163	A	441	GLU	-1	-0.772	-0.851	20.643	-13.471	-13.471	0.000	0.000	0.000	0.000
164	A	442	THR	0	-0.043	-0.037	19.259	-0.301	-0.301	0.000	0.000	0.000	0.000
165	A	443	LEU	0	-0.013	-0.025	16.015	-0.707	-0.707	0.000	0.000	0.000	0.000
166	A	444	LYS	1	0.823	0.916	16.269	12.854	12.854	0.000	0.000	0.000	0.000
167	A	445	LYS	1	0.893	0.923	16.856	12.004	12.004	0.000	0.000	0.000	0.000
168	A	446	LEU	0	-0.019	0.002	13.562	-0.583	-0.583	0.000	0.000	0.000	0.000
169	A	447	GLN	0	-0.006	-0.016	11.619	-2.801	-2.801	0.000	0.000	0.000	0.000
170	A	448	GLU	-1	-0.900	-0.951	12.074	-17.153	-17.153	0.000	0.000	0.000	0.000
171	A	449	ALA	0	-0.013	-0.014	13.795	-0.693	-0.693	0.000	0.000	0.000	0.000
172	A	450	PHE	0	-0.041	-0.023	5.405	-0.563	-0.563	0.000	0.000	0.000	0.000
173	A	451	ASP	-1	-0.828	-0.905	8.492	-31.923	-31.923	0.000	0.000	0.000	0.000
174	A	452	GLN	0	-0.056	-0.017	9.425	-0.601	-0.601	0.000	0.000	0.000	0.000
175	A	453	ALA	0	-0.044	-0.004	9.106	0.695	0.695	0.000	0.000	0.000	0.000
176	A	454	CYS	0	0.002	-0.005	7.963	-3.413	-3.413	0.000	0.000	0.000	0.000
178	A	456	SER	0	0.019	0.006	7.723	-0.331	-0.331	0.000	0.000	0.000	0.000
179	A	457	PRO	0	-0.062	-0.027	8.766	-0.121	-0.121	0.000	0.000	0.000	0.000
180	A	458	GLN	-1	-0.903	-0.944	10.194	-18.680	-18.680	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:279:PHE)