FMO DATABASE

FMODB ID: 1N9LZ

Calculation Name: 3DSH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DSH

Chain ID: A

ChEMBL ID:

UniProt ID: Q13568

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2807059.163009
FMO2-HF: Nuclear repulsion	2710924.968406
FMO2-HF: Total energy	-96134.194603
FMO2-MP2: Total energy	-96414.51285

3D Structure

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:222:GLU)

Summations of interaction energy for fragment #1(A:222:GLU)

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.
-19.721	-22.684	31.912	-14.546	-14.404	0.146

Interaction energy analysis for fragmet #1(A:222:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.798 / q_NPA : -0.901

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	224	LEU	0	0.020	0.015	3.569	-7.748	-5.081	-0.008	-1.235	-1.424	0.002
4	A	225	LEU	0	0.015	0.017	2.320	-4.390	-3.411	2.199	-1.205	-1.974	-0.001
5	A	226	PRO	0	0.024	0.001	4.783	-2.922	-2.766	-0.001	-0.023	-0.131	0.000
6	A	227	ASP	-1	-0.880	-0.938	7.910	20.972	20.972	0.000	0.000	0.000	0.000
7	A	228	LEU	0	-0.086	-0.032	6.110	-1.631	-1.631	0.000	0.000	0.000	0.000
8	A	229	LEU	0	-0.002	-0.008	7.506	-1.617	-1.617	0.000	0.000	0.000	0.000
9	A	230	ILE	0	-0.053	-0.022	10.345	-1.592	-1.592	0.000	0.000	0.000	0.000
10	A	231	SER	0	0.039	-0.008	12.636	-0.911	-0.911	0.000	0.000	0.000	0.000
11	A	232	PRO	0	0.003	0.001	15.315	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	233	HIS	0	-0.028	0.006	14.589	-0.745	-0.745	0.000	0.000	0.000	0.000
13	A	234	MET	0	-0.045	-0.011	12.081	-0.310	-0.310	0.000	0.000	0.000	0.000
14	A	235	LEU	0	-0.014	-0.011	12.806	0.103	0.103	0.000	0.000	0.000	0.000
15	A	236	PRO	0	0.031	0.021	16.975	-0.411	-0.411	0.000	0.000	0.000	0.000
16	A	237	LEU	0	-0.034	-0.025	15.755	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	238	THR	0	-0.040	-0.027	19.586	0.107	0.107	0.000	0.000	0.000	0.000
18	A	239	ASP	-1	-0.896	-0.940	22.447	11.312	11.312	0.000	0.000	0.000	0.000
19	A	240	LEU	0	-0.059	-0.028	22.744	0.555	0.555	0.000	0.000	0.000	0.000
20	A	241	GLU	-1	-0.822	-0.876	24.761	11.699	11.699	0.000	0.000	0.000	0.000
21	A	242	ILE	0	-0.012	-0.009	26.841	0.222	0.222	0.000	0.000	0.000	0.000
22	A	243	LYS	1	0.883	0.932	29.677	-10.532	-10.532	0.000	0.000	0.000	0.000
23	A	244	PHE	0	0.043	0.013	31.660	0.044	0.044	0.000	0.000	0.000	0.000
24	A	245	GLN	0	-0.060	-0.044	34.955	0.112	0.112	0.000	0.000	0.000	0.000
25	A	246	TYR	0	0.035	-0.011	36.759	0.017	0.017	0.000	0.000	0.000	0.000
26	A	247	ARG	1	0.889	0.948	40.373	-7.235	-7.235	0.000	0.000	0.000	0.000
27	A	248	GLY	0	0.009	0.006	41.093	-0.193	-0.193	0.000	0.000	0.000	0.000
28	A	249	ARG	1	0.876	0.947	41.316	-7.209	-7.209	0.000	0.000	0.000	0.000
29	A	250	PRO	0	0.017	0.010	39.024	0.181	0.181	0.000	0.000	0.000	0.000
30	A	251	PRO	0	0.006	0.010	34.368	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	252	ARG	1	0.947	0.968	36.119	-7.762	-7.762	0.000	0.000	0.000	0.000
32	A	253	ALA	0	-0.017	-0.011	31.166	0.109	0.109	0.000	0.000	0.000	0.000
33	A	254	LEU	0	-0.010	0.008	31.886	-0.280	-0.280	0.000	0.000	0.000	0.000
34	A	255	THR	0	0.041	0.013	26.659	0.187	0.187	0.000	0.000	0.000	0.000
35	A	256	ILE	0	-0.029	-0.001	27.867	-0.356	-0.356	0.000	0.000	0.000	0.000
36	A	257	SER	0	0.072	0.031	26.756	0.256	0.256	0.000	0.000	0.000	0.000
37	A	258	ASN	0	-0.015	-0.017	27.630	0.318	0.318	0.000	0.000	0.000	0.000
38	A	259	PRO	0	0.030	0.004	26.258	0.218	0.218	0.000	0.000	0.000	0.000
39	A	260	HIS	0	-0.008	0.006	26.802	0.248	0.248	0.000	0.000	0.000	0.000
40	A	261	GLY	0	-0.006	0.008	28.174	0.145	0.145	0.000	0.000	0.000	0.000
41	A	262	CYS	0	-0.050	-0.016	28.981	-0.282	-0.282	0.000	0.000	0.000	0.000
42	A	263	ARG	1	0.867	0.920	31.821	-7.759	-7.759	0.000	0.000	0.000	0.000
43	A	264	LEU	0	-0.015	0.010	31.714	-0.164	-0.164	0.000	0.000	0.000	0.000
44	A	265	PHE	0	-0.017	-0.016	35.636	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	266	TYR	0	0.002	-0.003	39.349	0.029	0.029	0.000	0.000	0.000	0.000
46	A	267	SER	0	0.029	-0.016	42.808	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	268	GLN	0	0.024	0.018	45.722	0.115	0.115	0.000	0.000	0.000	0.000
48	A	269	LEU	0	-0.053	-0.019	47.134	-0.100	-0.100	0.000	0.000	0.000	0.000
49	A	270	GLU	-1	-0.792	-0.879	43.855	7.192	7.192	0.000	0.000	0.000	0.000
50	A	271	ALA	0	-0.013	-0.003	41.080	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	272	THR	0	-0.004	-0.008	43.043	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	273	GLN	0	0.010	-0.001	41.188	0.178	0.178	0.000	0.000	0.000	0.000
53	A	274	GLU	-1	-0.886	-0.959	44.393	6.580	6.580	0.000	0.000	0.000	0.000
54	A	275	GLN	0	-0.020	-0.005	45.585	0.006	0.006	0.000	0.000	0.000	0.000
55	A	276	VAL	0	0.008	0.009	39.226	0.108	0.108	0.000	0.000	0.000	0.000
56	A	277	GLU	-1	-0.923	-0.954	40.588	7.698	7.698	0.000	0.000	0.000	0.000
57	A	278	LEU	0	-0.044	-0.006	41.901	0.089	0.089	0.000	0.000	0.000	0.000
58	A	279	PHE	0	0.004	-0.008	41.158	0.110	0.110	0.000	0.000	0.000	0.000
59	A	280	GLY	0	0.033	0.026	37.656	0.169	0.169	0.000	0.000	0.000	0.000
60	A	281	PRO	0	-0.008	-0.019	34.720	-0.187	-0.187	0.000	0.000	0.000	0.000
61	A	282	ILE	0	0.033	0.013	37.348	0.096	0.096	0.000	0.000	0.000	0.000
62	A	283	SER	0	-0.044	-0.011	33.727	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	284	LEU	0	-0.046	-0.001	31.789	0.214	0.214	0.000	0.000	0.000	0.000
64	A	285	GLU	-1	-0.798	-0.910	32.369	8.682	8.682	0.000	0.000	0.000	0.000
65	A	286	GLN	0	0.000	0.005	34.281	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	287	VAL	0	-0.002	0.000	33.266	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	288	ARG	1	0.779	0.859	36.657	-7.045	-7.045	0.000	0.000	0.000	0.000
68	A	289	PHE	0	-0.036	-0.026	36.426	0.138	0.138	0.000	0.000	0.000	0.000
69	A	290	PRO	0	0.003	0.000	38.512	-0.198	-0.198	0.000	0.000	0.000	0.000
70	A	291	SER	0	0.028	-0.003	41.620	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	292	PRO	0	-0.005	-0.007	44.852	0.095	0.095	0.000	0.000	0.000	0.000
72	A	293	GLU	-1	-0.856	-0.900	46.290	6.239	6.239	0.000	0.000	0.000	0.000
73	A	294	ASP	-1	-0.908	-0.939	46.635	6.601	6.601	0.000	0.000	0.000	0.000
74	A	295	ILE	0	-0.097	-0.052	44.602	0.075	0.075	0.000	0.000	0.000	0.000
75	A	296	PRO	0	0.015	0.017	47.876	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	297	SER	0	-0.017	-0.003	49.747	-0.143	-0.143	0.000	0.000	0.000	0.000
77	A	298	ASP	-1	-0.740	-0.871	51.041	5.898	5.898	0.000	0.000	0.000	0.000
78	A	299	LYS	1	0.914	0.971	51.774	-6.026	-6.026	0.000	0.000	0.000	0.000
79	A	300	GLN	0	-0.014	-0.033	44.614	0.013	0.013	0.000	0.000	0.000	0.000
80	A	301	ARG	1	0.889	0.945	47.903	-5.955	-5.955	0.000	0.000	0.000	0.000
81	A	302	PHE	0	-0.012	0.007	49.388	0.038	0.038	0.000	0.000	0.000	0.000
82	A	303	TYR	0	0.026	-0.005	47.308	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	304	THR	0	-0.031	-0.032	43.757	0.149	0.149	0.000	0.000	0.000	0.000
84	A	305	ASN	0	0.013	-0.013	45.697	0.135	0.135	0.000	0.000	0.000	0.000
85	A	306	GLN	0	-0.006	0.013	48.309	0.042	0.042	0.000	0.000	0.000	0.000
86	A	307	LEU	0	-0.037	-0.010	42.097	0.052	0.052	0.000	0.000	0.000	0.000
87	A	308	LEU	0	-0.042	-0.029	42.170	0.096	0.096	0.000	0.000	0.000	0.000
88	A	309	ASP	-1	-0.918	-0.950	44.786	6.360	6.360	0.000	0.000	0.000	0.000
89	A	310	VAL	0	-0.036	0.007	44.303	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	311	LEU	0	-0.020	-0.044	38.552	0.227	0.227	0.000	0.000	0.000	0.000
91	A	312	ASP	-1	-0.788	-0.847	41.611	6.959	6.959	0.000	0.000	0.000	0.000
92	A	313	ARG	1	0.747	0.832	41.187	-7.512	-7.512	0.000	0.000	0.000	0.000
93	A	314	GLY	0	0.032	0.018	38.269	0.137	0.137	0.000	0.000	0.000	0.000
94	A	315	LEU	0	-0.060	-0.034	31.369	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	316	ILE	0	-0.004	0.009	31.123	0.039	0.039	0.000	0.000	0.000	0.000
96	A	317	LEU	0	-0.026	-0.013	27.646	0.236	0.236	0.000	0.000	0.000	0.000
97	A	318	GLN	0	0.044	0.007	27.298	0.022	0.022	0.000	0.000	0.000	0.000
98	A	319	LEU	0	0.045	0.025	21.272	0.324	0.324	0.000	0.000	0.000	0.000
99	A	320	GLN	0	0.007	0.009	22.658	-0.407	-0.407	0.000	0.000	0.000	0.000
100	A	321	GLY	0	0.027	0.021	19.816	0.549	0.549	0.000	0.000	0.000	0.000
101	A	322	GLN	0	0.045	0.009	15.561	-0.914	-0.914	0.000	0.000	0.000	0.000
102	A	323	ASP	-1	-0.752	-0.833	17.700	16.921	16.921	0.000	0.000	0.000	0.000
103	A	324	LEU	0	-0.010	0.001	19.617	-0.684	-0.684	0.000	0.000	0.000	0.000
104	A	325	TYR	0	-0.019	-0.019	21.613	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	326	ALA	0	0.034	0.016	25.689	-0.269	-0.269	0.000	0.000	0.000	0.000
106	A	327	ILE	0	0.000	0.003	29.036	0.022	0.022	0.000	0.000	0.000	0.000
107	A	328	ARG	1	0.852	0.941	32.440	-8.503	-8.503	0.000	0.000	0.000	0.000
108	A	329	LEU	0	0.086	0.036	35.248	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	330	CYS	0	-0.092	-0.012	38.467	-0.192	-0.192	0.000	0.000	0.000	0.000
110	A	331	GLN	0	0.009	-0.005	40.427	0.087	0.087	0.000	0.000	0.000	0.000
111	A	332	CYS	0	-0.004	0.005	39.852	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	333	LYS	1	0.964	0.974	38.896	-7.501	-7.501	0.000	0.000	0.000	0.000
113	A	334	VAL	0	0.047	0.025	33.364	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	335	PHE	0	0.005	0.012	33.415	0.003	0.003	0.000	0.000	0.000	0.000
115	A	336	TRP	0	0.032	0.019	24.082	0.047	0.047	0.000	0.000	0.000	0.000
116	A	337	SER	0	0.007	0.015	26.508	-0.183	-0.183	0.000	0.000	0.000	0.000
117	A	338	GLY	0	0.043	0.015	23.450	-0.203	-0.203	0.000	0.000	0.000	0.000
118	A	339	PRO	0	-0.004	0.017	18.040	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	340	CYS	0	-0.035	-0.004	18.723	0.582	0.582	0.000	0.000	0.000	0.000
120	A	341	ALA	0	-0.058	-0.006	20.923	-0.432	-0.432	0.000	0.000	0.000	0.000
121	A	342	SER	0	0.020	0.001	22.937	0.541	0.541	0.000	0.000	0.000	0.000
122	A	343	ALA	0	-0.016	-0.006	22.540	-0.260	-0.260	0.000	0.000	0.000	0.000
123	A	344	HIS	0	-0.032	-0.019	24.608	0.622	0.622	0.000	0.000	0.000	0.000
124	A	345	ASP	-1	-0.874	-0.922	27.102	9.553	9.553	0.000	0.000	0.000	0.000
125	A	346	SER	0	-0.037	-0.040	29.184	0.277	0.277	0.000	0.000	0.000	0.000
126	A	347	CYS	0	-0.090	-0.028	31.584	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	348	PRO	0	0.011	0.000	32.477	0.255	0.255	0.000	0.000	0.000	0.000
128	A	349	ASN	0	-0.010	-0.017	27.928	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	350	PRO	0	-0.042	-0.017	31.959	0.067	0.067	0.000	0.000	0.000	0.000
130	A	351	ILE	0	0.024	0.010	30.764	0.166	0.166	0.000	0.000	0.000	0.000
131	A	352	GLN	0	0.008	-0.005	33.214	-0.412	-0.412	0.000	0.000	0.000	0.000
132	A	353	ARG	1	0.802	0.902	34.779	-7.441	-7.441	0.000	0.000	0.000	0.000
133	A	354	GLU	-1	-0.780	-0.898	36.018	7.785	7.785	0.000	0.000	0.000	0.000
134	A	355	VAL	0	-0.022	0.011	31.345	0.031	0.031	0.000	0.000	0.000	0.000
135	A	356	LYS	1	0.868	0.940	26.104	-11.437	-11.437	0.000	0.000	0.000	0.000
136	A	357	THR	0	-0.018	-0.014	27.368	0.154	0.154	0.000	0.000	0.000	0.000
137	A	358	LYS	1	0.834	0.909	17.631	-16.385	-16.385	0.000	0.000	0.000	0.000
138	A	359	LEU	0	-0.028	-0.023	23.291	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	360	PHE	0	0.030	-0.006	15.489	0.216	0.216	0.000	0.000	0.000	0.000
140	A	361	SER	0	0.013	-0.024	15.582	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	362	LEU	0	0.010	0.016	12.882	0.856	0.856	0.000	0.000	0.000	0.000
142	A	363	GLU	-1	-0.924	-0.953	11.081	23.400	23.400	0.000	0.000	0.000	0.000
143	A	364	HIS	0	-0.034	-0.025	10.025	2.067	2.067	0.000	0.000	0.000	0.000
144	A	365	PHE	0	-0.012	-0.012	10.823	1.840	1.840	0.000	0.000	0.000	0.000
145	A	366	LEU	0	0.026	0.023	6.464	0.979	0.979	0.000	0.000	0.000	0.000
146	A	367	ASN	0	0.008	-0.009	6.215	5.889	5.889	0.000	0.000	0.000	0.000
147	A	368	GLU	-1	-0.868	-0.943	6.246	33.698	33.698	0.000	0.000	0.000	0.000
148	A	369	LEU	0	-0.081	-0.018	8.392	0.564	0.564	0.000	0.000	0.000	0.000
149	A	370	ILE	0	0.015	0.006	2.441	-1.171	0.513	1.916	-1.122	-2.478	0.007
150	A	371	LEU	0	-0.049	-0.021	3.968	5.618	6.026	0.002	-0.076	-0.334	0.000
151	A	372	PHE	0	0.007	-0.001	6.315	-2.638	-2.638	0.000	0.000	0.000	0.000
152	A	373	GLN	0	-0.041	-0.011	6.612	-1.639	-1.639	0.000	0.000	0.000	0.000
153	A	374	LYS	1	0.767	0.865	1.771	-142.854	-151.711	27.804	-10.885	-8.063	0.138
154	A	375	GLY	0	0.015	0.021	7.051	-1.882	-1.882	0.000	0.000	0.000	0.000
155	A	376	GLN	0	-0.072	-0.032	6.160	3.399	3.399	0.000	0.000	0.000	0.000
156	A	377	THR	0	-0.017	-0.014	9.529	-2.404	-2.404	0.000	0.000	0.000	0.000
157	A	378	ASN	0	0.044	0.013	11.862	0.554	0.554	0.000	0.000	0.000	0.000
158	A	379	THR	0	-0.050	-0.026	14.199	-1.405	-1.405	0.000	0.000	0.000	0.000
159	A	380	PRO	0	0.006	0.020	13.703	1.400	1.400	0.000	0.000	0.000	0.000
160	A	381	PRO	0	0.038	0.031	11.617	-1.170	-1.170	0.000	0.000	0.000	0.000
161	A	382	PRO	0	-0.014	-0.012	14.308	-1.014	-1.014	0.000	0.000	0.000	0.000
162	A	383	PHE	0	0.049	-0.008	16.930	0.244	0.244	0.000	0.000	0.000	0.000
163	A	384	GLU	-1	-0.912	-0.933	18.666	11.647	11.647	0.000	0.000	0.000	0.000
164	A	385	ILE	0	-0.031	-0.022	22.323	0.111	0.111	0.000	0.000	0.000	0.000
165	A	386	PHE	0	-0.015	-0.013	24.895	-0.445	-0.445	0.000	0.000	0.000	0.000
166	A	387	PHE	0	0.033	0.006	27.861	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	388	CYS	0	-0.077	-0.042	31.457	-0.229	-0.229	0.000	0.000	0.000	0.000
168	A	389	PHE	0	0.042	0.001	33.796	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	390	GLY	0	0.032	-0.004	37.751	-0.159	-0.159	0.000	0.000	0.000	0.000
170	A	391	GLU	-1	-0.880	-0.943	39.059	7.643	7.643	0.000	0.000	0.000	0.000
171	A	392	GLU	-1	-0.935	-0.958	37.457	8.205	8.205	0.000	0.000	0.000	0.000
172	A	393	TRP	0	0.014	0.001	29.699	-0.246	-0.246	0.000	0.000	0.000	0.000
173	A	394	PRO	0	0.079	0.035	29.686	0.022	0.022	0.000	0.000	0.000	0.000
174	A	395	ASP	-1	-0.732	-0.844	32.515	8.008	8.008	0.000	0.000	0.000	0.000
175	A	396	ARG	1	0.967	0.985	34.975	-7.854	-7.854	0.000	0.000	0.000	0.000
176	A	397	LYS	1	0.781	0.876	37.190	-7.913	-7.913	0.000	0.000	0.000	0.000
177	A	398	PRO	0	0.035	0.021	36.217	0.164	0.164	0.000	0.000	0.000	0.000
178	A	399	ARG	1	1.039	1.008	28.383	-10.861	-10.861	0.000	0.000	0.000	0.000
179	A	400	GLU	-1	-0.879	-0.935	35.349	8.962	8.962	0.000	0.000	0.000	0.000
180	A	401	LYS	1	0.870	0.927	38.468	-7.650	-7.650	0.000	0.000	0.000	0.000
181	A	402	LYS	1	0.794	0.912	36.518	-8.579	-8.579	0.000	0.000	0.000	0.000
182	A	403	LEU	0	-0.022	-0.012	39.605	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	404	ILE	0	0.023	0.009	37.721	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	405	THR	0	-0.039	-0.010	33.608	0.183	0.183	0.000	0.000	0.000	0.000
185	A	406	VAL	0	0.009	0.001	30.932	-0.167	-0.167	0.000	0.000	0.000	0.000
186	A	407	GLN	0	-0.036	-0.006	26.120	-0.268	-0.268	0.000	0.000	0.000	0.000
187	A	408	VAL	0	0.001	-0.005	25.007	-0.249	-0.249	0.000	0.000	0.000	0.000
188	A	409	VAL	0	0.017	0.005	21.188	0.449	0.449	0.000	0.000	0.000	0.000
189	A	410	PRO	0	0.037	0.029	18.698	-0.438	-0.438	0.000	0.000	0.000	0.000
190	A	411	VAL	0	0.037	0.014	19.216	0.710	0.710	0.000	0.000	0.000	0.000
191	A	412	ALA	0	0.005	0.009	16.184	0.426	0.426	0.000	0.000	0.000	0.000
192	A	413	ALA	0	0.004	-0.001	14.732	0.965	0.965	0.000	0.000	0.000	0.000
193	A	414	ARG	1	0.796	0.876	15.101	-12.565	-12.565	0.000	0.000	0.000	0.000
194	A	415	LEU	0	0.042	0.012	16.655	0.308	0.308	0.000	0.000	0.000	0.000
195	A	416	LEU	0	-0.007	0.008	10.073	0.579	0.579	0.000	0.000	0.000	0.000
196	A	417	LEU	0	0.022	0.005	12.161	1.161	1.161	0.000	0.000	0.000	0.000
197	A	418	GLU	-1	-0.911	-0.958	13.685	15.504	15.504	0.000	0.000	0.000	0.000
198	A	419	MET	0	-0.018	-0.007	11.487	0.413	0.413	0.000	0.000	0.000	0.000
199	A	420	PHE	0	0.025	-0.014	5.360	0.759	0.759	0.000	0.000	0.000	0.000
200	A	421	SER	0	-0.065	-0.044	10.947	0.624	0.624	0.000	0.000	0.000	0.000
201	A	422	GLY	0	-0.070	-0.023	13.943	-0.604	-0.604	0.000	0.000	0.000	0.000
202	A	423	GLU	-1	-0.958	-0.956	10.360	22.017	22.017	0.000	0.000	0.000	0.000
203	A	424	LEU	0	-0.009	0.002	11.405	1.385	1.385	0.000	0.000	0.000	0.000
204	A	425	SER	0	0.002	0.000	10.392	0.408	0.408	0.000	0.000	0.000	0.000
205	A	426	TRP	0	0.007	-0.005	12.011	-2.004	-2.004	0.000	0.000	0.000	0.000
206	A	427	SER	0	-0.005	0.005	12.045	-0.643	-0.643	0.000	0.000	0.000	0.000
207	A	428	ALA	0	-0.040	-0.024	11.660	-1.180	-1.180	0.000	0.000	0.000	0.000
208	A	429	ASP	-1	-0.857	-0.928	13.606	17.697	17.697	0.000	0.000	0.000	0.000
209	A	430	ASP	-1	-0.939	-0.969	15.060	18.537	18.537	0.000	0.000	0.000	0.000
210	A	431	ILE	0	-0.008	0.002	17.169	-0.899	-0.899	0.000	0.000	0.000	0.000
211	A	432	ARG	1	0.832	0.910	19.432	-15.956	-15.956	0.000	0.000	0.000	0.000
212	A	433	LEU	0	0.026	0.016	23.838	-0.233	-0.233	0.000	0.000	0.000	0.000
213	A	434	GLN	0	-0.046	-0.031	26.445	-0.580	-0.580	0.000	0.000	0.000	0.000
214	A	435	ILE	0	0.002	0.001	29.525	-0.151	-0.151	0.000	0.000	0.000	0.000
215	A	436	SER	0	-0.001	0.002	32.726	0.039	0.039	0.000	0.000	0.000	0.000
216	A	437	ASN	0	-0.013	-0.007	36.263	0.122	0.122	0.000	0.000	0.000	0.000
217	A	438	PRO	0	0.007	0.011	38.432	-0.108	-0.108	0.000	0.000	0.000	0.000
218	A	439	ASP	-1	-0.786	-0.884	40.854	7.020	7.020	0.000	0.000	0.000	0.000
219	A	440	LEU	0	-0.004	-0.036	44.282	0.022	0.022	0.000	0.000	0.000	0.000
220	A	441	LYS	1	0.873	0.913	45.504	-7.040	-7.040	0.000	0.000	0.000	0.000
221	A	442	ASP	-1	-0.785	-0.876	41.129	7.893	7.893	0.000	0.000	0.000	0.000
222	A	443	ARG	1	0.902	0.950	43.019	-7.357	-7.357	0.000	0.000	0.000	0.000
223	A	444	MET	0	-0.032	-0.006	44.855	-0.092	-0.092	0.000	0.000	0.000	0.000
224	A	445	VAL	0	0.015	0.015	41.827	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	446	GLU	-1	-0.797	-0.891	39.375	8.280	8.280	0.000	0.000	0.000	0.000
226	A	447	GLN	0	-0.022	0.004	42.738	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	448	PHE	0	-0.007	-0.018	46.019	-0.107	-0.107	0.000	0.000	0.000	0.000
228	A	449	LYS	1	0.814	0.887	37.203	-8.390	-8.390	0.000	0.000	0.000	0.000
229	A	450	GLU	-1	-0.893	-0.941	42.771	7.421	7.421	0.000	0.000	0.000	0.000
230	A	451	LEU	0	-0.059	-0.033	44.105	-0.078	-0.078	0.000	0.000	0.000	0.000
231	A	452	HIS	0	-0.036	-0.009	42.780	-0.197	-0.197	0.000	0.000	0.000	0.000
232	A	453	HIS	0	-0.025	-0.021	40.088	0.014	0.014	0.000	0.000	0.000	0.000
233	A	454	ILE	0	-0.023	-0.012	43.484	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	455	TRP	0	-0.073	-0.029	46.609	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	456	GLN	0	-0.018	0.003	41.011	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	457	SER	0	-0.038	-0.010	45.434	-0.121	-0.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:222:GLU)