FMO DATABASE

FMODB ID: M99ZZ

Calculation Name: 4WSI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WSI

Chain ID: A

ChEMBL ID:

UniProt ID: P10040

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5985244.59812
FMO2-HF: Nuclear repulsion	5837456.830241
FMO2-HF: Total energy	-147787.76788
FMO2-MP2: Total energy	-148222.672643

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:244:GLU)

Summations of interaction energy for fragment #1(A:244: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.
26.973	42.089	5.116	-9.276	-10.955	0.042

Interaction energy analysis for fragmet #1(A:244:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.928 / q_NPA : -0.973

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	246	ILE	0	0.010	0.021	3.058	1.117	3.962	0.050	-1.215	-1.679	0.003
4	A	247	GLY	0	-0.008	0.000	5.205	-3.817	-3.807	-0.001	-0.001	-0.007	0.000
5	A	248	GLN	0	0.023	0.011	8.933	2.564	2.564	0.000	0.000	0.000	0.000
6	A	249	TYR	0	-0.036	-0.023	11.576	-0.935	-0.935	0.000	0.000	0.000	0.000
7	A	250	GLY	0	-0.015	-0.003	15.000	-0.829	-0.829	0.000	0.000	0.000	0.000
8	A	251	GLY	0	-0.020	-0.005	15.109	-0.653	-0.653	0.000	0.000	0.000	0.000
9	A	252	GLU	-1	-0.901	-0.950	13.509	17.660	17.660	0.000	0.000	0.000	0.000
10	A	253	THR	0	-0.071	-0.047	8.721	0.756	0.756	0.000	0.000	0.000	0.000
11	A	254	VAL	0	0.020	0.016	5.950	-1.042	-1.042	0.000	0.000	0.000	0.000
12	A	255	LYS	1	0.918	0.953	4.315	-24.209	-24.134	-0.001	-0.029	-0.045	0.000
13	A	256	ILE	0	0.006	-0.007	2.147	-5.009	-1.854	1.541	-1.639	-3.057	0.004
14	A	257	VAL	0	-0.030	-0.009	2.310	-2.867	-0.702	1.893	-1.992	-2.067	-0.026
15	A	258	ARG	1	0.878	0.944	2.286	-94.289	-87.423	1.634	-4.400	-4.100	0.061
16	A	259	ILE	0	0.010	0.011	7.745	-1.462	-1.462	0.000	0.000	0.000	0.000
17	A	260	GLU	-1	-0.864	-0.894	11.024	22.245	22.245	0.000	0.000	0.000	0.000
18	A	261	LYS	1	0.890	0.966	14.409	-15.670	-15.670	0.000	0.000	0.000	0.000
19	A	262	ALA	0	0.009	0.011	17.234	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	263	ARG	1	0.950	0.958	20.910	-13.125	-13.125	0.000	0.000	0.000	0.000
21	A	264	ASP	-1	-0.852	-0.923	23.427	11.381	11.381	0.000	0.000	0.000	0.000
22	A	265	ILE	0	-0.046	-0.022	22.036	-0.396	-0.396	0.000	0.000	0.000	0.000
23	A	266	PRO	0	-0.014	-0.010	21.119	0.819	0.819	0.000	0.000	0.000	0.000
24	A	267	LEU	0	0.032	0.012	14.433	-0.098	-0.098	0.000	0.000	0.000	0.000
25	A	268	GLY	0	0.039	0.024	18.111	0.092	0.092	0.000	0.000	0.000	0.000
26	A	269	ALA	0	-0.014	-0.001	16.381	0.068	0.068	0.000	0.000	0.000	0.000
27	A	270	THR	0	0.023	0.012	18.410	-0.267	-0.267	0.000	0.000	0.000	0.000
28	A	271	VAL	0	-0.020	-0.007	17.528	0.490	0.490	0.000	0.000	0.000	0.000
29	A	272	ARG	1	0.882	0.931	20.199	-13.187	-13.187	0.000	0.000	0.000	0.000
30	A	273	ASN	0	0.041	-0.005	21.341	0.289	0.289	0.000	0.000	0.000	0.000
31	A	274	GLU	-1	-0.886	-0.908	22.302	11.086	11.086	0.000	0.000	0.000	0.000
32	A	275	MET	0	-0.071	-0.029	23.017	0.213	0.213	0.000	0.000	0.000	0.000
33	A	276	ASP	-1	-0.836	-0.925	22.444	13.456	13.456	0.000	0.000	0.000	0.000
34	A	277	SER	0	-0.024	-0.031	18.808	0.327	0.327	0.000	0.000	0.000	0.000
35	A	278	VAL	0	0.035	0.040	17.177	-0.657	-0.657	0.000	0.000	0.000	0.000
36	A	279	ILE	0	-0.019	-0.006	16.831	0.961	0.961	0.000	0.000	0.000	0.000
37	A	280	ILE	0	0.024	0.011	13.332	-0.703	-0.703	0.000	0.000	0.000	0.000
38	A	281	SER	0	-0.043	-0.030	16.654	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	282	ARG	1	0.925	0.964	19.151	-11.749	-11.749	0.000	0.000	0.000	0.000
40	A	283	ILE	0	0.016	0.019	14.791	0.402	0.402	0.000	0.000	0.000	0.000
41	A	284	VAL	0	-0.039	-0.021	18.621	-0.512	-0.512	0.000	0.000	0.000	0.000
42	A	285	LYS	1	0.946	0.967	20.309	-11.852	-11.852	0.000	0.000	0.000	0.000
43	A	286	GLY	0	0.023	0.011	21.274	-0.370	-0.370	0.000	0.000	0.000	0.000
44	A	287	GLY	0	0.033	0.023	19.807	-0.148	-0.148	0.000	0.000	0.000	0.000
45	A	288	ALA	0	-0.008	-0.013	15.798	0.202	0.202	0.000	0.000	0.000	0.000
46	A	289	ALA	0	-0.008	-0.014	13.830	0.922	0.922	0.000	0.000	0.000	0.000
47	A	290	GLU	-1	-0.906	-0.952	13.869	14.430	14.430	0.000	0.000	0.000	0.000
48	A	291	LYS	1	0.917	0.955	15.622	-13.266	-13.266	0.000	0.000	0.000	0.000
49	A	292	SER	0	-0.044	-0.013	10.774	0.599	0.599	0.000	0.000	0.000	0.000
50	A	293	GLY	0	0.034	0.024	11.200	0.831	0.831	0.000	0.000	0.000	0.000
51	A	294	LEU	0	-0.050	-0.030	6.090	1.088	1.088	0.000	0.000	0.000	0.000
52	A	295	LEU	0	-0.011	0.007	8.482	0.992	0.992	0.000	0.000	0.000	0.000
53	A	296	HIS	0	-0.084	-0.050	10.780	-0.312	-0.312	0.000	0.000	0.000	0.000
54	A	297	GLU	-1	-0.889	-0.946	13.346	13.455	13.455	0.000	0.000	0.000	0.000
55	A	298	GLY	0	0.028	0.011	16.483	-0.161	-0.161	0.000	0.000	0.000	0.000
56	A	299	ASP	-1	-0.805	-0.899	10.706	21.200	21.200	0.000	0.000	0.000	0.000
57	A	300	GLU	-1	-0.834	-0.893	13.242	15.990	15.990	0.000	0.000	0.000	0.000
58	A	301	VAL	0	-0.021	-0.030	12.352	1.792	1.792	0.000	0.000	0.000	0.000
59	A	302	LEU	0	-0.034	-0.010	11.182	-1.057	-1.057	0.000	0.000	0.000	0.000
60	A	303	GLU	-1	-0.886	-0.956	11.036	25.273	25.273	0.000	0.000	0.000	0.000
61	A	304	ILE	0	0.013	0.002	11.159	1.561	1.561	0.000	0.000	0.000	0.000
62	A	305	ASN	0	-0.017	0.000	10.886	0.520	0.520	0.000	0.000	0.000	0.000
63	A	306	GLY	0	0.011	0.008	11.406	-1.383	-1.383	0.000	0.000	0.000	0.000
64	A	307	ILE	0	-0.053	-0.013	12.927	-1.455	-1.455	0.000	0.000	0.000	0.000
65	A	308	GLU	-1	-0.889	-0.959	15.153	18.948	18.948	0.000	0.000	0.000	0.000
66	A	309	ILE	0	-0.048	-0.019	15.145	-1.098	-1.098	0.000	0.000	0.000	0.000
67	A	310	ARG	1	0.941	0.965	16.944	-17.750	-17.750	0.000	0.000	0.000	0.000
68	A	311	GLY	0	-0.036	-0.014	18.681	-0.151	-0.151	0.000	0.000	0.000	0.000
69	A	312	LYS	1	0.851	0.943	20.185	-15.090	-15.090	0.000	0.000	0.000	0.000
70	A	313	ASP	-1	-0.798	-0.896	22.945	11.183	11.183	0.000	0.000	0.000	0.000
71	A	314	VAL	0	-0.002	-0.013	21.985	0.446	0.446	0.000	0.000	0.000	0.000
72	A	315	ASN	0	-0.044	-0.024	23.878	0.184	0.184	0.000	0.000	0.000	0.000
73	A	316	GLU	-1	-0.898	-0.950	24.128	12.177	12.177	0.000	0.000	0.000	0.000
74	A	317	VAL	0	-0.063	-0.036	18.902	0.443	0.443	0.000	0.000	0.000	0.000
75	A	318	PHE	0	-0.063	-0.026	21.319	0.512	0.512	0.000	0.000	0.000	0.000
76	A	319	ASP	-1	-0.839	-0.924	23.562	11.338	11.338	0.000	0.000	0.000	0.000
77	A	320	LEU	0	-0.010	0.028	18.521	0.210	0.210	0.000	0.000	0.000	0.000
78	A	321	LEU	0	-0.020	-0.034	16.104	0.456	0.456	0.000	0.000	0.000	0.000
79	A	322	SER	0	-0.127	-0.071	20.211	0.068	0.068	0.000	0.000	0.000	0.000
80	A	323	ASP	-1	-0.875	-0.921	23.090	12.005	12.005	0.000	0.000	0.000	0.000
81	A	324	MET	0	-0.109	-0.045	15.284	0.553	0.553	0.000	0.000	0.000	0.000
82	A	325	HIS	0	-0.070	-0.064	18.574	-0.904	-0.904	0.000	0.000	0.000	0.000
83	A	326	GLY	0	-0.031	-0.007	16.481	0.525	0.525	0.000	0.000	0.000	0.000
84	A	327	THR	0	-0.010	-0.049	9.892	0.163	0.163	0.000	0.000	0.000	0.000
85	A	328	LEU	0	-0.029	-0.008	11.972	0.124	0.124	0.000	0.000	0.000	0.000
86	A	329	THR	0	-0.027	-0.038	5.947	3.246	3.246	0.000	0.000	0.000	0.000
87	A	330	PHE	0	0.004	-0.002	7.790	-2.134	-2.134	0.000	0.000	0.000	0.000
88	A	331	VAL	0	0.008	0.007	6.652	4.874	4.874	0.000	0.000	0.000	0.000
89	A	332	LEU	0	-0.009	-0.016	7.630	-3.002	-3.002	0.000	0.000	0.000	0.000
90	A	333	ILE	0	0.025	0.023	8.886	2.028	2.028	0.000	0.000	0.000	0.000
91	A	334	PRO	0	-0.049	-0.021	8.770	-0.944	-0.944	0.000	0.000	0.000	0.000
92	A	335	SER	0	0.001	-0.018	10.561	-1.244	-1.244	0.000	0.000	0.000	0.000
93	A	336	GLN	0	-0.037	-0.029	13.861	-0.183	-0.183	0.000	0.000	0.000	0.000
94	A	337	GLN	0	-0.035	-0.015	16.498	-0.581	-0.581	0.000	0.000	0.000	0.000
95	A	338	ILE	0	-0.026	-0.014	17.092	0.566	0.566	0.000	0.000	0.000	0.000
96	A	339	LYS	1	0.896	0.969	16.239	-15.238	-15.238	0.000	0.000	0.000	0.000
97	A	340	PRO	0	-0.017	-0.008	18.862	0.300	0.300	0.000	0.000	0.000	0.000
98	A	341	PRO	0	0.006	-0.016	18.799	0.389	0.389	0.000	0.000	0.000	0.000
99	A	342	PRO	0	0.011	0.017	17.098	-0.470	-0.470	0.000	0.000	0.000	0.000
100	A	343	ALA	0	0.025	0.022	19.687	-0.275	-0.275	0.000	0.000	0.000	0.000
101	A	344	LYS	1	0.867	0.937	22.727	-10.113	-10.113	0.000	0.000	0.000	0.000
102	A	345	GLU	-1	-0.926	-0.976	23.807	10.973	10.973	0.000	0.000	0.000	0.000
103	A	346	THR	0	-0.011	-0.004	25.385	-0.395	-0.395	0.000	0.000	0.000	0.000
104	A	347	VAL	0	0.010	0.009	28.899	0.040	0.040	0.000	0.000	0.000	0.000
105	A	348	ILE	0	-0.006	0.005	30.954	-0.262	-0.262	0.000	0.000	0.000	0.000
106	A	349	HIS	0	0.011	0.012	34.030	0.026	0.026	0.000	0.000	0.000	0.000
107	A	350	VAL	0	0.019	0.017	36.704	-0.193	-0.193	0.000	0.000	0.000	0.000
108	A	351	LYS	1	0.950	0.981	39.014	-6.369	-6.369	0.000	0.000	0.000	0.000
109	A	352	ALA	0	0.026	0.034	40.493	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	353	HIS	0	0.002	-0.009	42.251	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	354	PHE	0	-0.082	-0.058	39.214	-0.152	-0.152	0.000	0.000	0.000	0.000
112	A	355	ASP	-1	-0.809	-0.905	43.322	6.586	6.586	0.000	0.000	0.000	0.000
113	A	356	TYR	0	-0.108	-0.082	35.463	0.044	0.044	0.000	0.000	0.000	0.000
114	A	357	ASP	-1	-0.753	-0.886	39.828	7.565	7.565	0.000	0.000	0.000	0.000
115	A	358	PRO	0	-0.010	0.010	35.011	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	359	SER	0	-0.080	-0.051	36.728	0.111	0.111	0.000	0.000	0.000	0.000
117	A	360	ASP	-1	-0.841	-0.924	38.554	7.006	7.006	0.000	0.000	0.000	0.000
118	A	361	ASP	-1	-0.848	-0.924	36.526	7.956	7.956	0.000	0.000	0.000	0.000
119	A	362	PRO	0	-0.045	-0.021	36.890	0.225	0.225	0.000	0.000	0.000	0.000
120	A	363	TYR	0	-0.049	-0.028	34.842	0.109	0.109	0.000	0.000	0.000	0.000
121	A	364	VAL	0	-0.042	-0.001	31.363	0.243	0.243	0.000	0.000	0.000	0.000
122	A	365	PRO	0	-0.037	-0.011	27.516	0.104	0.104	0.000	0.000	0.000	0.000
123	A	366	CYS	0	-0.005	-0.001	26.127	0.289	0.289	0.000	0.000	0.000	0.000
124	A	367	ARG	1	0.882	0.941	28.200	-8.657	-8.657	0.000	0.000	0.000	0.000
125	A	368	GLU	-1	-0.875	-0.937	27.256	10.366	10.366	0.000	0.000	0.000	0.000
126	A	369	LEU	0	-0.002	-0.010	24.263	0.063	0.063	0.000	0.000	0.000	0.000
127	A	370	GLY	0	-0.031	0.005	28.852	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	371	LEU	0	-0.002	0.006	32.308	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	372	SER	0	0.022	0.004	33.978	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	373	PHE	0	-0.072	-0.026	36.789	0.085	0.085	0.000	0.000	0.000	0.000
131	A	374	GLN	0	0.026	0.005	40.085	-0.171	-0.171	0.000	0.000	0.000	0.000
132	A	375	LYS	1	0.901	0.948	43.496	-6.081	-6.081	0.000	0.000	0.000	0.000
133	A	376	GLY	0	-0.074	-0.044	45.016	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	377	ASP	-1	-0.775	-0.861	40.552	7.133	7.133	0.000	0.000	0.000	0.000
135	A	378	ILE	0	-0.038	-0.031	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	379	LEU	0	-0.004	0.002	35.283	0.150	0.150	0.000	0.000	0.000	0.000
137	A	380	HIS	1	0.799	0.877	32.663	-8.342	-8.342	0.000	0.000	0.000	0.000
138	A	381	VAL	0	0.027	0.005	30.780	0.272	0.272	0.000	0.000	0.000	0.000
139	A	382	ILE	0	-0.007	0.002	25.460	0.005	0.005	0.000	0.000	0.000	0.000
140	A	383	SER	0	-0.008	-0.016	24.016	0.174	0.174	0.000	0.000	0.000	0.000
141	A	384	GLN	0	0.019	-0.006	26.740	-0.139	-0.139	0.000	0.000	0.000	0.000
142	A	385	GLU	-1	-0.946	-0.965	20.877	12.478	12.478	0.000	0.000	0.000	0.000
143	A	386	ASP	-1	-0.774	-0.892	25.618	10.206	10.206	0.000	0.000	0.000	0.000
144	A	387	PRO	0	-0.015	-0.010	27.141	-0.286	-0.286	0.000	0.000	0.000	0.000
145	A	388	ASN	0	-0.049	-0.051	30.395	-0.193	-0.193	0.000	0.000	0.000	0.000
146	A	389	TRP	0	-0.029	-0.006	28.498	-0.201	-0.201	0.000	0.000	0.000	0.000
147	A	390	TRP	0	-0.011	0.016	28.357	0.217	0.217	0.000	0.000	0.000	0.000
148	A	391	GLN	0	0.011	0.005	22.382	0.034	0.034	0.000	0.000	0.000	0.000
149	A	392	ALA	0	-0.026	-0.026	28.000	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	393	TYR	0	0.051	0.039	25.992	0.091	0.091	0.000	0.000	0.000	0.000
151	A	394	ARG	1	0.902	0.937	32.029	-8.130	-8.130	0.000	0.000	0.000	0.000
152	A	395	GLU	-1	-0.926	-0.969	35.743	7.840	7.840	0.000	0.000	0.000	0.000
153	A	396	GLY	0	0.008	-0.002	37.773	-0.180	-0.180	0.000	0.000	0.000	0.000
154	A	397	ASP	-1	-0.953	-0.972	34.540	8.382	8.382	0.000	0.000	0.000	0.000
155	A	398	GLU	-1	-0.979	-0.991	36.055	7.434	7.434	0.000	0.000	0.000	0.000
156	A	399	ASP	-1	-0.943	-0.951	33.922	8.793	8.793	0.000	0.000	0.000	0.000
157	A	400	ASN	0	-0.077	-0.052	28.931	0.188	0.188	0.000	0.000	0.000	0.000
158	A	401	GLN	0	0.012	0.031	28.951	0.448	0.448	0.000	0.000	0.000	0.000
159	A	402	PRO	0	0.001	0.003	24.938	0.074	0.074	0.000	0.000	0.000	0.000
160	A	403	LEU	0	-0.009	-0.023	21.919	0.334	0.334	0.000	0.000	0.000	0.000
161	A	404	ALA	0	-0.026	-0.006	25.264	-0.409	-0.409	0.000	0.000	0.000	0.000
162	A	405	GLY	0	0.050	0.024	27.133	0.152	0.152	0.000	0.000	0.000	0.000
163	A	406	LEU	0	-0.061	-0.042	26.381	0.098	0.098	0.000	0.000	0.000	0.000
164	A	407	VAL	0	-0.001	-0.001	30.113	-0.282	-0.282	0.000	0.000	0.000	0.000
165	A	408	PRO	0	0.016	0.002	32.677	0.139	0.139	0.000	0.000	0.000	0.000
166	A	409	GLY	0	0.005	0.021	33.721	-0.090	-0.090	0.000	0.000	0.000	0.000
167	A	410	LYS	1	0.879	0.928	34.608	-7.195	-7.195	0.000	0.000	0.000	0.000
168	A	461	GLU	-1	-0.878	-0.947	38.146	7.481	7.481	0.000	0.000	0.000	0.000
169	A	462	GLU	-1	-0.955	-0.988	39.755	6.559	6.559	0.000	0.000	0.000	0.000
170	A	463	ILE	0	-0.039	-0.003	42.823	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	464	LEU	0	0.006	0.004	45.535	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	465	THR	0	-0.024	-0.018	48.914	0.007	0.007	0.000	0.000	0.000	0.000
173	A	466	TYR	0	-0.022	-0.015	52.037	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	467	GLU	-1	-0.875	-0.939	48.384	6.221	6.221	0.000	0.000	0.000	0.000
175	A	468	GLU	-1	-0.890	-0.944	52.062	5.334	5.334	0.000	0.000	0.000	0.000
176	A	469	MET	0	0.011	0.021	50.785	0.085	0.085	0.000	0.000	0.000	0.000
177	A	470	SER	0	-0.046	-0.026	54.912	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	471	LEU	0	-0.006	0.007	55.943	0.058	0.058	0.000	0.000	0.000	0.000
179	A	472	TYR	0	0.003	-0.003	53.013	0.034	0.034	0.000	0.000	0.000	0.000
180	A	473	HIS	0	0.022	0.003	56.669	0.047	0.047	0.000	0.000	0.000	0.000
181	A	474	GLN	0	0.038	0.039	54.336	0.176	0.176	0.000	0.000	0.000	0.000
182	A	475	PRO	0	-0.003	0.010	54.791	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	476	ALA	0	0.020	0.008	57.048	0.041	0.041	0.000	0.000	0.000	0.000
184	A	477	ASN	0	-0.001	-0.016	56.322	0.020	0.020	0.000	0.000	0.000	0.000
185	A	478	ARG	1	0.895	0.950	51.249	-5.701	-5.701	0.000	0.000	0.000	0.000
186	A	479	LYS	1	0.872	0.937	52.232	-5.350	-5.350	0.000	0.000	0.000	0.000
187	A	480	ARG	1	0.916	0.942	50.134	-5.729	-5.729	0.000	0.000	0.000	0.000
188	A	481	PRO	0	-0.019	-0.009	45.675	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	482	ILE	0	-0.007	0.010	47.766	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	483	ILE	0	0.003	-0.014	42.560	0.099	0.099	0.000	0.000	0.000	0.000
191	A	484	LEU	0	-0.063	-0.018	44.915	-0.108	-0.108	0.000	0.000	0.000	0.000
192	A	485	ILE	0	0.070	0.035	42.314	0.174	0.174	0.000	0.000	0.000	0.000
193	A	486	GLY	0	0.008	0.003	42.773	-0.184	-0.184	0.000	0.000	0.000	0.000
194	A	487	PRO	0	-0.008	-0.004	42.503	0.114	0.114	0.000	0.000	0.000	0.000
195	A	488	GLN	0	0.000	0.008	39.010	-0.139	-0.139	0.000	0.000	0.000	0.000
196	A	489	ASN	0	-0.017	-0.007	42.390	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	490	CYS	0	-0.009	0.007	45.336	-0.163	-0.163	0.000	0.000	0.000	0.000
198	A	491	GLY	0	0.048	0.034	47.803	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	492	GLN	0	0.079	0.051	43.557	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	493	ASN	0	0.065	0.020	41.455	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	494	GLU	-1	-0.885	-0.946	45.666	6.493	6.493	0.000	0.000	0.000	0.000
202	A	495	LEU	0	-0.023	-0.021	49.145	-0.117	-0.117	0.000	0.000	0.000	0.000
203	A	496	ARG	1	0.954	0.979	42.764	-7.009	-7.009	0.000	0.000	0.000	0.000
204	A	497	GLN	0	0.007	0.011	46.398	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	498	ARG	1	0.842	0.916	49.516	-5.656	-5.656	0.000	0.000	0.000	0.000
206	A	499	LEU	0	0.016	0.004	51.447	-0.120	-0.120	0.000	0.000	0.000	0.000
207	A	500	MET	0	-0.007	-0.002	46.954	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	501	ASN	0	-0.032	-0.004	50.833	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	502	LYS	1	0.918	0.973	53.812	-5.252	-5.252	0.000	0.000	0.000	0.000
210	A	503	GLU	-1	-0.848	-0.931	55.689	5.119	5.119	0.000	0.000	0.000	0.000
211	A	504	LYS	1	0.849	0.916	51.285	-5.863	-5.863	0.000	0.000	0.000	0.000
212	A	505	ASP	-1	-0.892	-0.953	53.861	5.389	5.389	0.000	0.000	0.000	0.000
213	A	506	ARG	1	0.856	0.922	55.332	-5.262	-5.262	0.000	0.000	0.000	0.000
214	A	507	PHE	0	0.019	0.010	50.516	0.068	0.068	0.000	0.000	0.000	0.000
215	A	508	ALA	0	-0.022	-0.016	47.678	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	509	SER	0	0.020	0.008	43.432	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	510	ALA	0	0.015	0.007	40.604	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	511	VAL	0	-0.027	0.000	38.300	0.058	0.058	0.000	0.000	0.000	0.000
219	A	512	PRO	0	0.007	0.022	35.293	0.094	0.094	0.000	0.000	0.000	0.000
220	A	513	HIS	0	0.041	0.010	31.488	0.116	0.116	0.000	0.000	0.000	0.000
221	A	514	THR	0	-0.003	-0.013	30.435	0.083	0.083	0.000	0.000	0.000	0.000
222	A	515	THR	0	0.026	0.027	25.171	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	516	ARG	1	0.806	0.919	27.531	-8.742	-8.742	0.000	0.000	0.000	0.000
224	A	517	SER	0	0.021	0.002	29.318	-0.163	-0.163	0.000	0.000	0.000	0.000
225	A	518	ARG	1	0.858	0.937	30.781	-8.258	-8.258	0.000	0.000	0.000	0.000
226	A	519	ARG	1	0.922	0.965	33.854	-8.666	-8.666	0.000	0.000	0.000	0.000
227	A	520	ASP	-1	-0.886	-0.954	36.870	7.494	7.494	0.000	0.000	0.000	0.000
228	A	521	GLN	0	-0.058	-0.025	39.910	-0.161	-0.161	0.000	0.000	0.000	0.000
229	A	522	GLU	-1	-0.802	-0.891	36.973	8.210	8.210	0.000	0.000	0.000	0.000
230	A	523	VAL	0	-0.046	-0.042	40.551	0.025	0.025	0.000	0.000	0.000	0.000
231	A	524	ALA	0	-0.011	-0.029	37.390	0.052	0.052	0.000	0.000	0.000	0.000
232	A	525	GLY	0	0.009	0.022	38.459	0.063	0.063	0.000	0.000	0.000	0.000
233	A	526	ARG	1	0.919	0.949	41.102	-6.882	-6.882	0.000	0.000	0.000	0.000
234	A	527	ASP	-1	-0.835	-0.905	39.474	7.276	7.276	0.000	0.000	0.000	0.000
235	A	528	TYR	0	0.024	-0.008	34.938	0.047	0.047	0.000	0.000	0.000	0.000
236	A	529	HIS	0	-0.014	0.006	34.749	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	530	PHE	0	-0.060	-0.030	32.423	0.196	0.196	0.000	0.000	0.000	0.000
238	A	531	VAL	0	0.005	0.016	28.204	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	532	SER	0	0.015	0.003	24.654	0.181	0.181	0.000	0.000	0.000	0.000
240	A	533	ARG	1	1.021	0.987	20.212	-13.229	-13.229	0.000	0.000	0.000	0.000
241	A	534	GLN	0	0.049	0.025	17.790	-0.383	-0.383	0.000	0.000	0.000	0.000
242	A	535	ALA	0	-0.007	0.007	22.504	-0.121	-0.121	0.000	0.000	0.000	0.000
243	A	536	PHE	0	0.043	0.017	25.359	-0.251	-0.251	0.000	0.000	0.000	0.000
244	A	537	GLU	-1	-0.816	-0.944	20.620	12.494	12.494	0.000	0.000	0.000	0.000
245	A	538	ALA	0	-0.025	-0.002	23.519	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	539	ASP	-1	-0.920	-0.967	24.970	9.303	9.303	0.000	0.000	0.000	0.000
247	A	540	ILE	0	-0.071	-0.034	24.560	-0.339	-0.339	0.000	0.000	0.000	0.000
248	A	541	ALA	0	0.010	0.018	23.669	-0.203	-0.203	0.000	0.000	0.000	0.000
249	A	542	ALA	0	-0.087	-0.035	25.769	-0.207	-0.207	0.000	0.000	0.000	0.000
250	A	543	GLY	0	0.008	0.007	28.991	-0.336	-0.336	0.000	0.000	0.000	0.000
251	A	544	LYS	1	0.916	0.960	30.710	-9.187	-9.187	0.000	0.000	0.000	0.000
252	A	545	PHE	0	-0.040	-0.022	28.740	-0.326	-0.326	0.000	0.000	0.000	0.000
253	A	546	ILE	0	-0.039	-0.011	32.686	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	547	GLU	-1	-0.838	-0.934	32.828	8.268	8.268	0.000	0.000	0.000	0.000
255	A	548	HIS	0	0.009	-0.002	25.860	-0.373	-0.373	0.000	0.000	0.000	0.000
256	A	549	GLY	0	-0.016	-0.007	28.491	0.055	0.055	0.000	0.000	0.000	0.000
257	A	550	GLU	-1	-0.897	-0.956	22.902	12.537	12.537	0.000	0.000	0.000	0.000
258	A	551	PHE	0	-0.039	-0.022	27.231	-0.188	-0.188	0.000	0.000	0.000	0.000
259	A	552	GLU	-1	-0.918	-0.992	27.589	9.657	9.657	0.000	0.000	0.000	0.000
260	A	553	LYS	1	0.900	0.961	21.624	-13.452	-13.452	0.000	0.000	0.000	0.000
261	A	554	ASN	0	0.004	0.007	24.133	0.413	0.413	0.000	0.000	0.000	0.000
262	A	555	LEU	0	0.007	0.019	23.143	-0.148	-0.148	0.000	0.000	0.000	0.000
263	A	556	TYR	0	-0.004	-0.007	27.118	-0.388	-0.388	0.000	0.000	0.000	0.000
264	A	557	GLY	0	0.068	0.031	30.542	0.124	0.124	0.000	0.000	0.000	0.000
265	A	558	THR	0	-0.040	0.001	32.453	-0.165	-0.165	0.000	0.000	0.000	0.000
266	A	559	SER	0	0.036	-0.003	34.631	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	560	ILE	0	0.077	0.011	35.533	-0.257	-0.257	0.000	0.000	0.000	0.000
268	A	561	ASP	-1	-0.889	-0.949	37.474	7.476	7.476	0.000	0.000	0.000	0.000
269	A	562	SER	0	-0.058	-0.005	37.878	-0.146	-0.146	0.000	0.000	0.000	0.000
270	A	563	VAL	0	0.024	0.003	40.043	-0.191	-0.191	0.000	0.000	0.000	0.000
271	A	564	ARG	1	0.903	0.940	40.125	-7.272	-7.272	0.000	0.000	0.000	0.000
272	A	565	GLN	0	-0.016	-0.006	42.712	-0.076	-0.076	0.000	0.000	0.000	0.000
273	A	566	VAL	0	-0.005	-0.005	44.319	-0.153	-0.153	0.000	0.000	0.000	0.000
274	A	567	ILE	0	0.026	0.042	45.981	-0.164	-0.164	0.000	0.000	0.000	0.000
275	A	568	ASN	0	-0.061	-0.040	46.874	-0.239	-0.239	0.000	0.000	0.000	0.000
276	A	569	SER	0	-0.085	-0.057	49.397	-0.112	-0.112	0.000	0.000	0.000	0.000
277	A	570	GLY	0	-0.016	-0.002	51.184	-0.111	-0.111	0.000	0.000	0.000	0.000
278	A	571	LYS	1	0.843	0.940	50.584	-5.940	-5.940	0.000	0.000	0.000	0.000
279	A	572	ILE	0	0.003	0.003	50.514	0.049	0.049	0.000	0.000	0.000	0.000
280	A	573	CYS	0	-0.035	-0.010	44.577	0.081	0.081	0.000	0.000	0.000	0.000
281	A	574	LEU	0	0.003	-0.001	46.743	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	575	LEU	0	-0.039	-0.020	39.398	0.101	0.101	0.000	0.000	0.000	0.000
283	A	576	SER	0	-0.010	-0.011	41.625	-0.150	-0.150	0.000	0.000	0.000	0.000
284	A	577	LEU	0	-0.003	0.007	37.560	0.138	0.138	0.000	0.000	0.000	0.000
285	A	578	ARG	1	0.964	0.982	31.062	-9.074	-9.074	0.000	0.000	0.000	0.000
286	A	579	THR	0	0.041	0.004	37.774	0.074	0.074	0.000	0.000	0.000	0.000
287	A	580	GLN	0	0.025	0.022	30.929	0.004	0.004	0.000	0.000	0.000	0.000
288	A	581	SER	0	-0.001	-0.010	34.569	0.133	0.133	0.000	0.000	0.000	0.000
289	A	582	LEU	0	-0.025	-0.018	35.978	-0.100	-0.100	0.000	0.000	0.000	0.000
290	A	583	LYS	1	0.892	0.970	34.003	-8.388	-8.388	0.000	0.000	0.000	0.000
291	A	584	THR	0	0.032	0.010	33.608	-0.106	-0.106	0.000	0.000	0.000	0.000
292	A	585	LEU	0	-0.030	-0.001	36.456	-0.110	-0.110	0.000	0.000	0.000	0.000
293	A	586	ARG	1	0.932	0.966	39.627	-6.782	-6.782	0.000	0.000	0.000	0.000
294	A	587	ASN	0	-0.010	0.019	37.238	-0.273	-0.273	0.000	0.000	0.000	0.000
295	A	588	SER	0	-0.034	-0.003	39.422	0.019	0.019	0.000	0.000	0.000	0.000
296	A	589	ASP	-1	-0.877	-0.936	41.208	6.637	6.637	0.000	0.000	0.000	0.000
297	A	590	LEU	0	-0.019	-0.026	41.012	-0.146	-0.146	0.000	0.000	0.000	0.000
298	A	591	LYS	1	0.850	0.939	45.089	-6.291	-6.291	0.000	0.000	0.000	0.000
299	A	592	PRO	0	0.044	0.031	44.184	-0.121	-0.121	0.000	0.000	0.000	0.000
300	A	593	TYR	0	0.018	0.001	47.068	-0.078	-0.078	0.000	0.000	0.000	0.000
301	A	594	ILE	0	0.006	0.009	44.082	0.050	0.050	0.000	0.000	0.000	0.000
302	A	595	ILE	0	0.002	0.001	47.688	-0.115	-0.115	0.000	0.000	0.000	0.000
303	A	596	PHE	0	0.019	0.002	45.241	0.110	0.110	0.000	0.000	0.000	0.000
304	A	597	ILE	0	-0.033	-0.018	47.508	-0.168	-0.168	0.000	0.000	0.000	0.000
305	A	598	ALA	0	0.041	0.004	47.793	0.132	0.132	0.000	0.000	0.000	0.000
306	A	599	PRO	0	0.014	0.013	48.371	-0.112	-0.112	0.000	0.000	0.000	0.000
307	A	600	PRO	0	-0.044	-0.021	51.350	-0.046	-0.046	0.000	0.000	0.000	0.000
308	A	601	SER	0	0.045	0.015	53.194	0.084	0.084	0.000	0.000	0.000	0.000
309	A	602	GLN	0	0.116	0.047	51.522	-0.059	-0.059	0.000	0.000	0.000	0.000
310	A	603	GLU	-1	-0.828	-0.897	54.036	5.411	5.411	0.000	0.000	0.000	0.000
311	A	604	ARG	1	0.935	0.959	57.226	-5.242	-5.242	0.000	0.000	0.000	0.000
312	A	605	LEU	0	-0.027	-0.022	50.554	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	606	ARG	1	0.881	0.929	53.718	-5.600	-5.600	0.000	0.000	0.000	0.000
314	A	607	ALA	0	-0.061	-0.022	55.930	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	608	LEU	0	-0.067	-0.033	55.598	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	609	LEU	0	-0.028	0.016	50.689	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	620	GLU	-1	-0.868	-0.943	45.540	6.291	6.291	0.000	0.000	0.000	0.000
318	A	621	LEU	0	0.040	-0.005	47.418	-0.038	-0.038	0.000	0.000	0.000	0.000
319	A	622	ARG	1	0.870	0.913	40.255	-7.521	-7.521	0.000	0.000	0.000	0.000
320	A	623	GLU	-1	-0.901	-0.952	43.280	6.841	6.841	0.000	0.000	0.000	0.000
321	A	624	ILE	0	-0.017	-0.014	44.875	0.002	0.002	0.000	0.000	0.000	0.000
322	A	625	ILE	0	0.009	0.011	43.851	-0.063	-0.063	0.000	0.000	0.000	0.000
323	A	626	GLU	-1	-0.815	-0.879	40.005	7.655	7.655	0.000	0.000	0.000	0.000
324	A	627	LYS	1	0.892	0.952	43.013	-6.452	-6.452	0.000	0.000	0.000	0.000
325	A	628	THR	0	-0.072	-0.064	45.330	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	629	ARG	1	1.005	1.022	38.953	-7.636	-7.636	0.000	0.000	0.000	0.000
327	A	630	GLU	-1	-0.832	-0.930	40.004	7.451	7.451	0.000	0.000	0.000	0.000
328	A	631	MET	0	-0.126	-0.057	43.284	-0.057	-0.057	0.000	0.000	0.000	0.000
329	A	632	GLU	-1	-0.938	-0.954	45.693	6.414	6.414	0.000	0.000	0.000	0.000
330	A	633	GLN	0	0.016	-0.003	40.821	-0.112	-0.112	0.000	0.000	0.000	0.000
331	A	634	ASN	0	-0.070	-0.026	43.620	0.095	0.095	0.000	0.000	0.000	0.000
332	A	635	ASN	0	0.017	-0.012	45.977	-0.164	-0.164	0.000	0.000	0.000	0.000
333	A	636	GLY	0	-0.054	-0.012	44.331	-0.042	-0.042	0.000	0.000	0.000	0.000
334	A	637	HIS	0	-0.026	-0.014	45.291	-0.106	-0.106	0.000	0.000	0.000	0.000
335	A	638	TYR	0	0.039	0.012	41.238	0.013	0.013	0.000	0.000	0.000	0.000
336	A	639	PHE	0	-0.074	-0.030	46.386	0.003	0.003	0.000	0.000	0.000	0.000
337	A	640	ASP	-1	-0.835	-0.920	48.243	5.884	5.884	0.000	0.000	0.000	0.000
338	A	641	THR	0	-0.069	-0.049	51.572	-0.166	-0.166	0.000	0.000	0.000	0.000
339	A	642	ALA	0	0.008	0.017	51.606	0.121	0.121	0.000	0.000	0.000	0.000
340	A	643	ILE	0	-0.041	-0.021	52.115	-0.138	-0.138	0.000	0.000	0.000	0.000
341	A	644	VAL	0	-0.006	-0.001	52.643	0.091	0.091	0.000	0.000	0.000	0.000
342	A	645	ASN	0	-0.057	-0.051	51.268	-0.233	-0.233	0.000	0.000	0.000	0.000
343	A	646	SER	0	-0.056	-0.024	54.019	0.014	0.014	0.000	0.000	0.000	0.000
344	A	647	ASP	-1	-0.797	-0.914	56.678	5.226	5.226	0.000	0.000	0.000	0.000
345	A	648	LEU	0	0.053	0.025	52.155	0.005	0.005	0.000	0.000	0.000	0.000
346	A	649	ASP	-1	-0.852	-0.906	56.112	5.261	5.261	0.000	0.000	0.000	0.000
347	A	650	LYS	1	0.917	0.966	58.958	-5.203	-5.203	0.000	0.000	0.000	0.000
348	A	651	ALA	0	-0.026	-0.029	54.713	-0.027	-0.027	0.000	0.000	0.000	0.000
349	A	652	TYR	0	0.038	0.005	54.806	0.035	0.035	0.000	0.000	0.000	0.000
350	A	653	GLN	0	0.007	-0.001	56.649	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	654	GLU	-1	-0.835	-0.879	57.530	5.095	5.095	0.000	0.000	0.000	0.000
352	A	655	LEU	0	0.036	0.015	51.697	0.007	0.007	0.000	0.000	0.000	0.000
353	A	656	LEU	0	-0.011	-0.014	55.768	0.024	0.024	0.000	0.000	0.000	0.000
354	A	657	ARG	1	0.791	0.872	57.624	-5.059	-5.059	0.000	0.000	0.000	0.000
355	A	658	LEU	0	-0.028	-0.014	55.064	-0.050	-0.050	0.000	0.000	0.000	0.000
356	A	659	ILE	0	0.011	0.008	52.564	0.011	0.011	0.000	0.000	0.000	0.000
357	A	660	ASN	0	0.036	0.017	55.968	0.052	0.052	0.000	0.000	0.000	0.000
358	A	661	LYS	1	0.918	0.981	59.365	-5.071	-5.071	0.000	0.000	0.000	0.000
359	A	662	LEU	0	0.006	0.005	53.757	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	663	ASP	-1	-0.905	-0.932	58.106	5.221	5.221	0.000	0.000	0.000	0.000
361	A	664	THR	0	-0.048	-0.024	60.340	-0.044	-0.044	0.000	0.000	0.000	0.000
362	A	665	GLU	-1	-0.955	-0.976	61.569	4.827	4.827	0.000	0.000	0.000	0.000
363	A	666	PRO	0	-0.025	-0.003	59.416	0.093	0.093	0.000	0.000	0.000	0.000
364	A	667	GLN	0	-0.043	-0.035	55.614	0.037	0.037	0.000	0.000	0.000	0.000
365	A	668	TRP	0	0.022	0.011	55.921	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	669	VAL	0	-0.008	0.011	51.037	0.080	0.080	0.000	0.000	0.000	0.000
367	A	670	PRO	0	0.099	0.038	47.915	-0.108	-0.108	0.000	0.000	0.000	0.000
368	A	671	SER	0	0.018	-0.019	50.795	0.021	0.021	0.000	0.000	0.000	0.000
369	A	672	THR	0	0.013	-0.006	46.871	-0.054	-0.054	0.000	0.000	0.000	0.000
370	A	673	TRP	0	-0.011	-0.006	45.808	0.004	0.004	0.000	0.000	0.000	0.000
371	A	674	LEU	0	-0.051	-0.029	49.068	0.011	0.011	0.000	0.000	0.000	0.000
372	A	675	ARG	1	0.865	0.962	48.926	-5.549	-5.549	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:244:GLU)