FMO DATABASE

FMODB ID: 7MM4K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5988723.835962
FMO2-HF: Nuclear repulsion	5840934.131638
FMO2-HF: Total energy	-147789.704325
FMO2-MP2: Total energy	-148224.669659

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.
-7.4870000000001	-5.3790000000001	31.291	-17.528	-15.871	0.122

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 : -0.814 / q_NPA : -0.873

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	-0.008	0.005	2.958	-1.136	2.976	0.071	-2.017	-2.166	0.010
4	A	247	GLY	0	-0.001	0.004	5.348	-3.365	-3.362	-0.001	-0.001	-0.001	0.000
5	A	248	GLN	0	0.020	0.011	9.114	0.704	0.704	0.000	0.000	0.000	0.000
6	A	249	TYR	0	-0.041	-0.023	11.628	-0.914	-0.914	0.000	0.000	0.000	0.000
7	A	250	GLY	0	-0.014	-0.002	15.090	-0.827	-0.827	0.000	0.000	0.000	0.000
8	A	251	GLY	0	-0.016	-0.003	15.042	-0.637	-0.637	0.000	0.000	0.000	0.000
9	A	252	GLU	-1	-0.905	-0.951	13.468	16.948	16.948	0.000	0.000	0.000	0.000
10	A	253	THR	0	-0.059	-0.040	8.862	0.766	0.766	0.000	0.000	0.000	0.000
11	A	254	VAL	0	0.010	0.009	6.031	-0.952	-0.952	0.000	0.000	0.000	0.000
12	A	255	LYS	1	0.787	0.881	4.673	-22.430	-22.356	-0.001	-0.028	-0.045	0.000
13	A	256	ILE	0	0.001	-0.012	2.251	-5.326	-1.354	1.673	-1.981	-3.664	0.007
14	A	257	VAL	0	-0.025	-0.005	2.259	-3.361	-1.016	2.201	-2.265	-2.281	-0.031
15	A	258	ARG	1	0.815	0.883	1.721	-129.384	-137.782	27.348	-11.236	-7.714	0.136
16	A	259	ILE	0	0.001	0.007	7.607	-1.827	-1.827	0.000	0.000	0.000	0.000
17	A	260	GLU	-1	-0.841	-0.895	10.914	23.610	23.610	0.000	0.000	0.000	0.000
18	A	261	LYS	1	0.839	0.934	14.272	-16.400	-16.400	0.000	0.000	0.000	0.000
19	A	262	ALA	0	0.014	0.013	17.104	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	263	ARG	1	0.938	0.947	20.623	-13.567	-13.567	0.000	0.000	0.000	0.000
21	A	264	ASP	-1	-0.858	-0.930	22.921	11.868	11.868	0.000	0.000	0.000	0.000
22	A	265	ILE	0	-0.044	-0.016	21.837	-0.443	-0.443	0.000	0.000	0.000	0.000
23	A	266	PRO	0	0.010	0.004	21.041	0.875	0.875	0.000	0.000	0.000	0.000
24	A	267	LEU	0	0.026	0.010	14.330	-0.091	-0.091	0.000	0.000	0.000	0.000
25	A	268	GLY	0	0.035	0.021	18.083	0.082	0.082	0.000	0.000	0.000	0.000
26	A	269	ALA	0	-0.020	-0.003	16.409	0.029	0.029	0.000	0.000	0.000	0.000
27	A	270	THR	0	0.023	0.012	18.440	-0.118	-0.118	0.000	0.000	0.000	0.000
28	A	271	VAL	0	-0.002	0.001	17.588	0.493	0.493	0.000	0.000	0.000	0.000
29	A	272	ARG	1	0.871	0.930	20.273	-13.102	-13.102	0.000	0.000	0.000	0.000
30	A	273	ASN	0	0.029	-0.008	21.446	0.274	0.274	0.000	0.000	0.000	0.000
31	A	274	GLU	-1	-0.867	-0.903	22.279	11.077	11.077	0.000	0.000	0.000	0.000
32	A	275	MET	0	-0.046	-0.031	23.155	0.239	0.239	0.000	0.000	0.000	0.000
33	A	276	ASP	-1	-0.806	-0.885	21.712	13.403	13.403	0.000	0.000	0.000	0.000
34	A	277	SER	0	-0.001	-0.030	19.125	0.293	0.293	0.000	0.000	0.000	0.000
35	A	278	VAL	0	0.030	0.029	17.654	-0.633	-0.633	0.000	0.000	0.000	0.000
36	A	279	ILE	0	-0.017	-0.010	16.940	0.953	0.953	0.000	0.000	0.000	0.000
37	A	280	ILE	0	0.029	0.014	13.363	-0.644	-0.644	0.000	0.000	0.000	0.000
38	A	281	SER	0	-0.050	-0.026	16.756	-0.223	-0.223	0.000	0.000	0.000	0.000
39	A	282	ARG	1	0.844	0.901	19.187	-11.727	-11.727	0.000	0.000	0.000	0.000
40	A	283	ILE	0	-0.004	0.006	14.865	0.476	0.476	0.000	0.000	0.000	0.000
41	A	284	VAL	0	-0.029	-0.011	18.684	-0.544	-0.544	0.000	0.000	0.000	0.000
42	A	285	LYS	1	0.820	0.885	20.323	-12.204	-12.204	0.000	0.000	0.000	0.000
43	A	286	GLY	0	0.017	-0.004	21.231	-0.374	-0.374	0.000	0.000	0.000	0.000
44	A	287	GLY	0	0.038	0.024	19.780	-0.133	-0.133	0.000	0.000	0.000	0.000
45	A	288	ALA	0	0.002	-0.007	15.750	0.195	0.195	0.000	0.000	0.000	0.000
46	A	289	ALA	0	-0.003	-0.008	13.808	0.999	0.999	0.000	0.000	0.000	0.000
47	A	290	GLU	-1	-0.774	-0.858	13.875	14.298	14.298	0.000	0.000	0.000	0.000
48	A	291	LYS	1	0.826	0.899	15.629	-13.504	-13.504	0.000	0.000	0.000	0.000
49	A	292	SER	0	-0.032	-0.010	10.675	0.504	0.504	0.000	0.000	0.000	0.000
50	A	293	GLY	0	0.026	0.022	11.183	0.809	0.809	0.000	0.000	0.000	0.000
51	A	294	LEU	0	-0.023	-0.018	5.962	0.863	0.863	0.000	0.000	0.000	0.000
52	A	295	LEU	0	-0.003	0.014	8.561	0.852	0.852	0.000	0.000	0.000	0.000
53	A	296	HIS	0	-0.051	-0.035	9.801	-0.242	-0.242	0.000	0.000	0.000	0.000
54	A	297	GLU	-1	-0.783	-0.878	13.469	13.397	13.397	0.000	0.000	0.000	0.000
55	A	298	GLY	0	0.035	0.026	16.567	-0.215	-0.215	0.000	0.000	0.000	0.000
56	A	299	ASP	-1	-0.800	-0.892	10.652	21.202	21.202	0.000	0.000	0.000	0.000
57	A	300	GLU	-1	-0.790	-0.845	13.393	16.129	16.129	0.000	0.000	0.000	0.000
58	A	301	VAL	0	-0.024	-0.029	12.477	1.800	1.800	0.000	0.000	0.000	0.000
59	A	302	LEU	0	-0.033	-0.010	10.945	-1.105	-1.105	0.000	0.000	0.000	0.000
60	A	303	GLU	-1	-0.882	-0.952	10.842	26.788	26.788	0.000	0.000	0.000	0.000
61	A	304	ILE	0	0.000	-0.005	11.195	1.733	1.733	0.000	0.000	0.000	0.000
62	A	305	ASN	0	-0.039	-0.022	10.443	1.007	1.007	0.000	0.000	0.000	0.000
63	A	306	GLY	0	0.008	0.011	11.075	-1.542	-1.542	0.000	0.000	0.000	0.000
64	A	307	ILE	0	-0.055	-0.014	12.639	-1.619	-1.619	0.000	0.000	0.000	0.000
65	A	308	GLU	-1	-0.863	-0.954	14.822	19.025	19.025	0.000	0.000	0.000	0.000
66	A	309	ILE	0	-0.053	-0.021	15.229	-1.075	-1.075	0.000	0.000	0.000	0.000
67	A	310	ARG	1	0.881	0.930	16.241	-18.145	-18.145	0.000	0.000	0.000	0.000
68	A	311	GLY	0	-0.045	-0.021	18.553	-0.175	-0.175	0.000	0.000	0.000	0.000
69	A	312	LYS	1	0.805	0.916	20.324	-14.865	-14.865	0.000	0.000	0.000	0.000
70	A	313	ASP	-1	-0.795	-0.884	22.999	11.249	11.249	0.000	0.000	0.000	0.000
71	A	314	VAL	0	0.022	-0.005	21.789	0.477	0.477	0.000	0.000	0.000	0.000
72	A	315	ASN	0	-0.076	-0.055	23.929	0.153	0.153	0.000	0.000	0.000	0.000
73	A	316	GLU	-1	-0.808	-0.889	24.075	12.804	12.804	0.000	0.000	0.000	0.000
74	A	317	VAL	0	-0.059	-0.037	18.895	0.455	0.455	0.000	0.000	0.000	0.000
75	A	318	PHE	0	-0.057	-0.023	21.259	0.541	0.541	0.000	0.000	0.000	0.000
76	A	319	ASP	-1	-0.851	-0.929	23.561	11.577	11.577	0.000	0.000	0.000	0.000
77	A	320	LEU	0	-0.023	0.008	18.210	0.204	0.204	0.000	0.000	0.000	0.000
78	A	321	LEU	0	-0.017	-0.032	16.225	0.490	0.490	0.000	0.000	0.000	0.000
79	A	322	SER	0	-0.111	-0.052	20.048	0.067	0.067	0.000	0.000	0.000	0.000
80	A	323	ASP	-1	-0.876	-0.925	22.641	12.309	12.309	0.000	0.000	0.000	0.000
81	A	324	MET	0	-0.105	-0.034	15.079	0.569	0.569	0.000	0.000	0.000	0.000
82	A	325	HIS	0	-0.040	-0.042	18.099	-1.183	-1.183	0.000	0.000	0.000	0.000
83	A	326	GLY	0	-0.033	-0.006	16.018	0.563	0.563	0.000	0.000	0.000	0.000
84	A	327	THR	0	-0.003	-0.034	9.535	0.172	0.172	0.000	0.000	0.000	0.000
85	A	328	LEU	0	-0.024	0.002	11.459	0.112	0.112	0.000	0.000	0.000	0.000
86	A	329	THR	0	-0.016	-0.028	5.380	3.993	3.993	0.000	0.000	0.000	0.000
87	A	330	PHE	0	0.008	-0.005	7.696	-2.821	-2.821	0.000	0.000	0.000	0.000
88	A	331	VAL	0	0.015	0.007	6.639	5.366	5.366	0.000	0.000	0.000	0.000
89	A	332	LEU	0	-0.008	-0.012	7.587	-3.216	-3.216	0.000	0.000	0.000	0.000
90	A	333	ILE	0	0.039	0.024	9.046	1.710	1.710	0.000	0.000	0.000	0.000
91	A	334	PRO	0	-0.049	-0.020	8.636	-0.865	-0.865	0.000	0.000	0.000	0.000
92	A	335	SER	0	0.001	-0.030	10.582	-1.160	-1.160	0.000	0.000	0.000	0.000
93	A	336	GLN	0	-0.023	-0.020	13.552	-0.469	-0.469	0.000	0.000	0.000	0.000
94	A	337	GLN	0	-0.030	-0.005	16.188	-0.470	-0.470	0.000	0.000	0.000	0.000
95	A	338	ILE	0	-0.020	-0.015	16.651	0.469	0.469	0.000	0.000	0.000	0.000
96	A	339	LYS	1	0.807	0.884	16.590	-13.933	-13.933	0.000	0.000	0.000	0.000
97	A	340	PRO	0	-0.020	-0.007	18.251	0.248	0.248	0.000	0.000	0.000	0.000
98	A	341	PRO	0	0.011	-0.012	18.049	0.390	0.390	0.000	0.000	0.000	0.000
99	A	342	PRO	0	0.006	0.011	16.301	-0.446	-0.446	0.000	0.000	0.000	0.000
100	A	343	ALA	0	0.025	0.025	19.144	-0.261	-0.261	0.000	0.000	0.000	0.000
101	A	344	LYS	1	0.860	0.931	22.356	-10.261	-10.261	0.000	0.000	0.000	0.000
102	A	345	GLU	-1	-0.875	-0.946	23.571	11.487	11.487	0.000	0.000	0.000	0.000
103	A	346	THR	0	0.008	0.006	25.210	-0.345	-0.345	0.000	0.000	0.000	0.000
104	A	347	VAL	0	0.003	0.009	28.707	0.046	0.046	0.000	0.000	0.000	0.000
105	A	348	ILE	0	-0.014	0.002	30.921	-0.261	-0.261	0.000	0.000	0.000	0.000
106	A	349	HIS	0	0.012	0.016	34.005	0.056	0.056	0.000	0.000	0.000	0.000
107	A	350	VAL	0	0.018	0.013	36.810	-0.201	-0.201	0.000	0.000	0.000	0.000
108	A	351	LYS	1	0.933	0.980	39.068	-6.432	-6.432	0.000	0.000	0.000	0.000
109	A	352	ALA	0	0.026	0.036	40.554	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	353	HIS	0	0.015	-0.003	42.306	-0.177	-0.177	0.000	0.000	0.000	0.000
111	A	354	PHE	0	-0.029	-0.043	39.344	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	355	ASP	-1	-0.797	-0.885	43.377	6.589	6.589	0.000	0.000	0.000	0.000
113	A	356	TYR	0	-0.085	-0.077	35.455	0.015	0.015	0.000	0.000	0.000	0.000
114	A	357	ASP	-1	-0.737	-0.851	39.812	7.699	7.699	0.000	0.000	0.000	0.000
115	A	358	PRO	0	0.008	0.015	34.982	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	359	SER	0	-0.087	-0.071	36.782	0.106	0.106	0.000	0.000	0.000	0.000
117	A	360	ASP	-1	-0.874	-0.947	38.597	7.025	7.025	0.000	0.000	0.000	0.000
118	A	361	ASP	-1	-0.846	-0.903	36.561	8.048	8.048	0.000	0.000	0.000	0.000
119	A	362	PRO	0	-0.040	-0.011	36.961	0.225	0.225	0.000	0.000	0.000	0.000
120	A	363	TYR	0	-0.087	-0.081	34.963	0.111	0.111	0.000	0.000	0.000	0.000
121	A	364	VAL	0	-0.042	-0.002	31.323	0.241	0.241	0.000	0.000	0.000	0.000
122	A	365	PRO	0	-0.034	-0.011	27.587	0.110	0.110	0.000	0.000	0.000	0.000
123	A	366	CYS	0	-0.034	-0.013	26.154	0.282	0.282	0.000	0.000	0.000	0.000
124	A	367	ARG	1	0.900	0.941	28.259	-8.775	-8.775	0.000	0.000	0.000	0.000
125	A	368	GLU	-1	-0.856	-0.927	26.955	10.611	10.611	0.000	0.000	0.000	0.000
126	A	369	LEU	0	-0.003	-0.012	24.233	0.071	0.071	0.000	0.000	0.000	0.000
127	A	370	GLY	0	-0.028	0.005	28.879	-0.104	-0.104	0.000	0.000	0.000	0.000
128	A	371	LEU	0	-0.011	0.003	32.334	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	372	SER	0	0.022	0.004	34.007	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	373	PHE	0	-0.043	-0.027	36.711	0.073	0.073	0.000	0.000	0.000	0.000
131	A	374	GLN	0	0.002	-0.004	40.115	-0.193	-0.193	0.000	0.000	0.000	0.000
132	A	375	LYS	1	0.845	0.907	43.531	-6.199	-6.199	0.000	0.000	0.000	0.000
133	A	376	GLY	0	-0.068	-0.049	45.074	-0.101	-0.101	0.000	0.000	0.000	0.000
134	A	377	ASP	-1	-0.762	-0.869	40.489	7.267	7.267	0.000	0.000	0.000	0.000
135	A	378	ILE	0	-0.055	-0.036	38.472	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	379	LEU	0	0.012	0.010	35.287	0.148	0.148	0.000	0.000	0.000	0.000
137	A	380	HIS	1	0.773	0.852	32.759	-8.435	-8.435	0.000	0.000	0.000	0.000
138	A	381	VAL	0	0.021	0.001	30.854	0.281	0.281	0.000	0.000	0.000	0.000
139	A	382	ILE	0	-0.020	-0.008	25.583	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	383	SER	0	0.019	0.000	23.918	0.131	0.131	0.000	0.000	0.000	0.000
141	A	384	GLN	0	0.002	-0.008	26.813	-0.193	-0.193	0.000	0.000	0.000	0.000
142	A	385	GLU	-1	-0.885	-0.917	20.905	12.445	12.445	0.000	0.000	0.000	0.000
143	A	386	ASP	-1	-0.737	-0.849	25.568	10.156	10.156	0.000	0.000	0.000	0.000
144	A	387	PRO	0	0.010	-0.007	27.227	-0.248	-0.248	0.000	0.000	0.000	0.000
145	A	388	ASN	0	-0.030	-0.025	30.485	-0.177	-0.177	0.000	0.000	0.000	0.000
146	A	389	TRP	0	-0.027	-0.007	28.571	-0.182	-0.182	0.000	0.000	0.000	0.000
147	A	390	TRP	0	-0.001	0.014	28.450	0.213	0.213	0.000	0.000	0.000	0.000
148	A	391	GLN	0	0.006	0.005	22.272	0.021	0.021	0.000	0.000	0.000	0.000
149	A	392	ALA	0	-0.029	-0.028	28.057	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	393	TYR	0	0.025	0.015	26.109	0.105	0.105	0.000	0.000	0.000	0.000
151	A	394	ARG	1	0.837	0.912	32.040	-8.186	-8.186	0.000	0.000	0.000	0.000
152	A	395	GLU	-1	-0.886	-0.924	35.753	8.067	8.067	0.000	0.000	0.000	0.000
153	A	396	GLY	0	0.003	-0.008	37.769	-0.190	-0.190	0.000	0.000	0.000	0.000
154	A	397	ASP	-1	-0.835	-0.907	34.897	8.378	8.378	0.000	0.000	0.000	0.000
155	A	398	GLU	-1	-0.990	-0.996	36.019	7.553	7.553	0.000	0.000	0.000	0.000
156	A	399	ASP	-1	-0.952	-0.956	33.914	8.979	8.979	0.000	0.000	0.000	0.000
157	A	400	ASN	0	-0.060	-0.040	28.634	0.137	0.137	0.000	0.000	0.000	0.000
158	A	401	GLN	0	-0.002	0.016	29.137	0.413	0.413	0.000	0.000	0.000	0.000
159	A	402	PRO	0	0.003	0.007	24.790	0.069	0.069	0.000	0.000	0.000	0.000
160	A	403	LEU	0	-0.005	-0.007	21.914	0.324	0.324	0.000	0.000	0.000	0.000
161	A	404	ALA	0	-0.021	-0.007	25.269	-0.429	-0.429	0.000	0.000	0.000	0.000
162	A	405	GLY	0	0.047	0.024	27.149	0.163	0.163	0.000	0.000	0.000	0.000
163	A	406	LEU	0	-0.054	-0.038	26.358	0.079	0.079	0.000	0.000	0.000	0.000
164	A	407	VAL	0	-0.005	-0.004	30.168	-0.284	-0.284	0.000	0.000	0.000	0.000
165	A	408	PRO	0	0.019	0.005	32.757	0.122	0.122	0.000	0.000	0.000	0.000
166	A	409	GLY	0	0.014	0.028	33.823	-0.087	-0.087	0.000	0.000	0.000	0.000
167	A	410	LYS	1	0.843	0.928	34.709	-7.241	-7.241	0.000	0.000	0.000	0.000
168	A	461	GLU	-1	-0.867	-0.932	38.104	7.514	7.514	0.000	0.000	0.000	0.000
169	A	462	GLU	-1	-0.947	-0.987	39.764	6.581	6.581	0.000	0.000	0.000	0.000
170	A	463	ILE	0	-0.035	-0.002	42.815	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	464	LEU	0	-0.007	0.001	45.590	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	465	THR	0	-0.016	-0.014	48.946	0.006	0.006	0.000	0.000	0.000	0.000
173	A	466	TYR	0	-0.022	-0.016	52.131	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	467	GLU	-1	-0.845	-0.921	48.039	6.225	6.225	0.000	0.000	0.000	0.000
175	A	468	GLU	-1	-0.829	-0.878	52.000	5.341	5.341	0.000	0.000	0.000	0.000
176	A	469	MET	0	0.022	0.026	50.855	0.082	0.082	0.000	0.000	0.000	0.000
177	A	470	SER	0	-0.046	-0.031	54.707	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	471	LEU	0	-0.009	0.009	55.721	0.055	0.055	0.000	0.000	0.000	0.000
179	A	472	TYR	0	0.008	-0.005	52.274	0.045	0.045	0.000	0.000	0.000	0.000
180	A	473	HIS	0	0.025	0.006	56.385	0.052	0.052	0.000	0.000	0.000	0.000
181	A	474	GLN	0	0.033	0.023	54.108	0.169	0.169	0.000	0.000	0.000	0.000
182	A	475	PRO	0	-0.004	0.005	54.443	-0.094	-0.094	0.000	0.000	0.000	0.000
183	A	476	ALA	0	0.018	0.008	56.693	0.040	0.040	0.000	0.000	0.000	0.000
184	A	477	ASN	0	0.009	-0.015	55.982	0.040	0.040	0.000	0.000	0.000	0.000
185	A	478	ARG	1	0.848	0.936	50.685	-5.664	-5.664	0.000	0.000	0.000	0.000
186	A	479	LYS	1	0.853	0.925	51.931	-5.308	-5.308	0.000	0.000	0.000	0.000
187	A	480	ARG	1	0.884	0.925	49.857	-5.720	-5.720	0.000	0.000	0.000	0.000
188	A	481	PRO	0	-0.029	-0.015	45.374	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	482	ILE	0	-0.003	0.012	47.574	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	483	ILE	0	-0.016	-0.019	42.413	0.105	0.105	0.000	0.000	0.000	0.000
191	A	484	LEU	0	-0.048	-0.013	44.982	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	485	ILE	0	0.037	0.020	42.234	0.173	0.173	0.000	0.000	0.000	0.000
193	A	486	GLY	0	0.030	0.016	42.922	-0.183	-0.183	0.000	0.000	0.000	0.000
194	A	487	PRO	0	-0.011	-0.010	42.608	0.113	0.113	0.000	0.000	0.000	0.000
195	A	488	GLN	0	-0.029	-0.020	39.242	-0.096	-0.096	0.000	0.000	0.000	0.000
196	A	489	ASN	0	-0.012	-0.005	42.529	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	490	CYS	0	-0.025	-0.002	45.473	-0.160	-0.160	0.000	0.000	0.000	0.000
198	A	491	GLY	0	0.050	0.029	47.924	-0.133	-0.133	0.000	0.000	0.000	0.000
199	A	492	GLN	0	0.083	0.063	43.189	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	493	ASN	0	0.073	0.029	41.719	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	494	GLU	-1	-0.874	-0.941	45.833	6.514	6.514	0.000	0.000	0.000	0.000
202	A	495	LEU	0	-0.017	-0.017	49.312	-0.121	-0.121	0.000	0.000	0.000	0.000
203	A	496	ARG	1	0.912	0.961	43.228	-6.950	-6.950	0.000	0.000	0.000	0.000
204	A	497	GLN	0	0.019	0.016	46.173	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	498	ARG	1	0.794	0.891	49.631	-5.583	-5.583	0.000	0.000	0.000	0.000
206	A	499	LEU	0	0.013	0.004	51.451	-0.121	-0.121	0.000	0.000	0.000	0.000
207	A	500	MET	0	-0.012	-0.006	46.709	-0.091	-0.091	0.000	0.000	0.000	0.000
208	A	501	ASN	0	-0.030	-0.004	50.905	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	502	LYS	1	0.927	0.979	53.825	-5.244	-5.244	0.000	0.000	0.000	0.000
210	A	503	GLU	-1	-0.806	-0.897	55.675	5.117	5.117	0.000	0.000	0.000	0.000
211	A	504	LYS	1	0.861	0.915	51.061	-5.838	-5.838	0.000	0.000	0.000	0.000
212	A	505	ASP	-1	-0.881	-0.943	53.687	5.345	5.345	0.000	0.000	0.000	0.000
213	A	506	ARG	1	0.859	0.929	55.134	-5.216	-5.216	0.000	0.000	0.000	0.000
214	A	507	PHE	0	0.017	0.014	50.434	0.068	0.068	0.000	0.000	0.000	0.000
215	A	508	ALA	0	-0.016	-0.013	47.489	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	509	SER	0	0.026	0.013	43.164	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	510	ALA	0	0.016	0.004	40.384	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	511	VAL	0	-0.022	0.003	38.003	0.064	0.064	0.000	0.000	0.000	0.000
219	A	512	PRO	0	0.002	0.025	35.117	0.089	0.089	0.000	0.000	0.000	0.000
220	A	513	HIS	0	0.027	0.004	31.118	0.128	0.128	0.000	0.000	0.000	0.000
221	A	514	THR	0	-0.006	-0.019	30.225	0.068	0.068	0.000	0.000	0.000	0.000
222	A	515	THR	0	0.031	0.033	24.943	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	516	ARG	1	0.816	0.925	27.285	-8.633	-8.633	0.000	0.000	0.000	0.000
224	A	517	SER	0	0.014	0.001	29.137	-0.149	-0.149	0.000	0.000	0.000	0.000
225	A	518	ARG	1	0.838	0.915	30.531	-8.065	-8.065	0.000	0.000	0.000	0.000
226	A	519	ARG	1	0.891	0.935	34.294	-8.454	-8.454	0.000	0.000	0.000	0.000
227	A	520	ASP	-1	-0.900	-0.961	36.694	7.266	7.266	0.000	0.000	0.000	0.000
228	A	521	GLN	0	-0.035	-0.014	39.892	-0.174	-0.174	0.000	0.000	0.000	0.000
229	A	522	GLU	-1	-0.791	-0.867	36.588	8.185	8.185	0.000	0.000	0.000	0.000
230	A	523	VAL	0	-0.017	-0.024	40.227	0.031	0.031	0.000	0.000	0.000	0.000
231	A	524	ALA	0	-0.006	-0.025	36.890	0.055	0.055	0.000	0.000	0.000	0.000
232	A	525	GLY	0	0.015	0.023	37.981	0.061	0.061	0.000	0.000	0.000	0.000
233	A	526	ARG	1	0.872	0.910	40.636	-6.853	-6.853	0.000	0.000	0.000	0.000
234	A	527	ASP	-1	-0.814	-0.879	39.400	7.152	7.152	0.000	0.000	0.000	0.000
235	A	528	TYR	0	0.054	0.002	34.713	0.070	0.070	0.000	0.000	0.000	0.000
236	A	529	HIS	0	-0.008	0.010	34.249	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	530	PHE	0	-0.065	-0.033	32.054	0.173	0.173	0.000	0.000	0.000	0.000
238	A	531	VAL	0	0.002	0.013	28.130	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	532	SER	0	0.021	0.006	24.161	0.193	0.193	0.000	0.000	0.000	0.000
240	A	533	ARG	1	0.924	0.930	20.203	-12.977	-12.977	0.000	0.000	0.000	0.000
241	A	534	GLN	0	0.040	0.023	17.169	-0.269	-0.269	0.000	0.000	0.000	0.000
242	A	535	ALA	0	-0.006	0.003	21.894	-0.127	-0.127	0.000	0.000	0.000	0.000
243	A	536	PHE	0	0.022	0.007	25.054	-0.252	-0.252	0.000	0.000	0.000	0.000
244	A	537	GLU	-1	-0.775	-0.913	20.452	12.364	12.364	0.000	0.000	0.000	0.000
245	A	538	ALA	0	-0.023	-0.001	23.084	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	539	ASP	-1	-0.815	-0.914	24.345	9.015	9.015	0.000	0.000	0.000	0.000
247	A	540	ILE	0	-0.058	-0.021	24.394	-0.312	-0.312	0.000	0.000	0.000	0.000
248	A	541	ALA	0	0.010	0.016	23.162	-0.187	-0.187	0.000	0.000	0.000	0.000
249	A	542	ALA	0	-0.080	-0.032	25.289	-0.187	-0.187	0.000	0.000	0.000	0.000
250	A	543	GLY	0	0.009	0.009	28.411	-0.321	-0.321	0.000	0.000	0.000	0.000
251	A	544	LYS	1	0.804	0.895	30.237	-9.210	-9.210	0.000	0.000	0.000	0.000
252	A	545	PHE	0	-0.041	-0.023	28.510	-0.291	-0.291	0.000	0.000	0.000	0.000
253	A	546	ILE	0	-0.039	-0.012	32.381	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	547	GLU	-1	-0.758	-0.853	32.778	8.335	8.335	0.000	0.000	0.000	0.000
255	A	548	HIS	0	0.002	-0.009	25.976	-0.387	-0.387	0.000	0.000	0.000	0.000
256	A	549	GLY	0	0.001	0.004	28.632	0.068	0.068	0.000	0.000	0.000	0.000
257	A	550	GLU	-1	-0.850	-0.926	23.114	12.357	12.357	0.000	0.000	0.000	0.000
258	A	551	PHE	0	-0.055	-0.027	27.408	-0.167	-0.167	0.000	0.000	0.000	0.000
259	A	552	GLU	-1	-0.906	-0.979	27.775	9.524	9.524	0.000	0.000	0.000	0.000
260	A	553	LYS	1	0.824	0.902	20.989	-13.665	-13.665	0.000	0.000	0.000	0.000
261	A	554	ASN	0	-0.021	-0.006	24.226	0.211	0.211	0.000	0.000	0.000	0.000
262	A	555	LEU	0	0.023	0.028	23.178	-0.173	-0.173	0.000	0.000	0.000	0.000
263	A	556	TYR	0	-0.009	-0.006	27.081	-0.417	-0.417	0.000	0.000	0.000	0.000
264	A	557	GLY	0	0.069	0.029	30.502	0.127	0.127	0.000	0.000	0.000	0.000
265	A	558	THR	0	-0.042	-0.003	32.321	-0.173	-0.173	0.000	0.000	0.000	0.000
266	A	559	SER	0	0.033	0.009	34.123	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	560	ILE	0	0.071	0.009	35.187	-0.248	-0.248	0.000	0.000	0.000	0.000
268	A	561	ASP	-1	-0.839	-0.918	36.972	7.289	7.289	0.000	0.000	0.000	0.000
269	A	562	SER	0	-0.048	-0.013	37.555	-0.140	-0.140	0.000	0.000	0.000	0.000
270	A	563	VAL	0	0.018	-0.001	39.642	-0.184	-0.184	0.000	0.000	0.000	0.000
271	A	564	ARG	1	0.861	0.913	39.055	-7.270	-7.270	0.000	0.000	0.000	0.000
272	A	565	GLN	0	-0.009	0.002	41.868	-0.078	-0.078	0.000	0.000	0.000	0.000
273	A	566	VAL	0	0.001	0.000	43.996	-0.150	-0.150	0.000	0.000	0.000	0.000
274	A	567	ILE	0	0.039	0.047	45.632	-0.157	-0.157	0.000	0.000	0.000	0.000
275	A	568	ASN	0	-0.077	-0.062	46.363	-0.270	-0.270	0.000	0.000	0.000	0.000
276	A	569	SER	0	-0.070	-0.048	48.974	-0.109	-0.109	0.000	0.000	0.000	0.000
277	A	570	GLY	0	-0.023	-0.006	50.729	-0.110	-0.110	0.000	0.000	0.000	0.000
278	A	571	LYS	1	0.768	0.888	50.208	-5.870	-5.870	0.000	0.000	0.000	0.000
279	A	572	ILE	0	0.001	-0.001	50.493	0.054	0.054	0.000	0.000	0.000	0.000
280	A	573	CYS	0	-0.025	-0.007	44.526	0.084	0.084	0.000	0.000	0.000	0.000
281	A	574	LEU	0	0.001	0.001	46.660	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	575	LEU	0	-0.034	-0.023	39.349	0.104	0.104	0.000	0.000	0.000	0.000
283	A	576	SER	0	0.010	-0.007	41.623	-0.144	-0.144	0.000	0.000	0.000	0.000
284	A	577	LEU	0	-0.024	-0.006	37.341	0.144	0.144	0.000	0.000	0.000	0.000
285	A	578	ARG	1	0.897	0.930	31.773	-8.956	-8.956	0.000	0.000	0.000	0.000
286	A	579	THR	0	0.037	0.002	37.927	0.073	0.073	0.000	0.000	0.000	0.000
287	A	580	GLN	0	0.020	0.017	30.235	-0.115	-0.115	0.000	0.000	0.000	0.000
288	A	581	SER	0	-0.029	-0.053	35.052	0.130	0.130	0.000	0.000	0.000	0.000
289	A	582	LEU	0	-0.029	-0.017	36.023	-0.102	-0.102	0.000	0.000	0.000	0.000
290	A	583	LYS	1	0.846	0.935	34.064	-8.387	-8.387	0.000	0.000	0.000	0.000
291	A	584	THR	0	0.035	0.009	33.613	-0.104	-0.104	0.000	0.000	0.000	0.000
292	A	585	LEU	0	-0.035	-0.003	36.284	-0.111	-0.111	0.000	0.000	0.000	0.000
293	A	586	ARG	1	0.901	0.953	39.455	-6.728	-6.728	0.000	0.000	0.000	0.000
294	A	587	ASN	0	-0.049	-0.015	37.278	-0.281	-0.281	0.000	0.000	0.000	0.000
295	A	588	SER	0	-0.037	-0.002	39.072	0.003	0.003	0.000	0.000	0.000	0.000
296	A	589	ASP	-1	-0.877	-0.936	40.843	6.571	6.571	0.000	0.000	0.000	0.000
297	A	590	LEU	0	-0.022	-0.024	40.630	-0.139	-0.139	0.000	0.000	0.000	0.000
298	A	591	LYS	1	0.867	0.945	44.750	-6.217	-6.217	0.000	0.000	0.000	0.000
299	A	592	PRO	0	0.054	0.040	44.047	-0.118	-0.118	0.000	0.000	0.000	0.000
300	A	593	TYR	0	0.007	0.006	46.894	-0.082	-0.082	0.000	0.000	0.000	0.000
301	A	594	ILE	0	-0.001	0.004	44.362	0.048	0.048	0.000	0.000	0.000	0.000
302	A	595	ILE	0	0.014	0.008	47.707	-0.112	-0.112	0.000	0.000	0.000	0.000
303	A	596	PHE	0	0.015	0.000	45.135	0.111	0.111	0.000	0.000	0.000	0.000
304	A	597	ILE	0	-0.040	-0.022	47.655	-0.166	-0.166	0.000	0.000	0.000	0.000
305	A	598	ALA	0	0.043	0.011	47.933	0.134	0.134	0.000	0.000	0.000	0.000
306	A	599	PRO	0	0.025	0.015	48.547	-0.109	-0.109	0.000	0.000	0.000	0.000
307	A	600	PRO	0	-0.045	-0.026	51.476	-0.045	-0.045	0.000	0.000	0.000	0.000
308	A	601	SER	0	0.042	0.016	53.306	0.085	0.085	0.000	0.000	0.000	0.000
309	A	602	GLN	0	0.119	0.052	51.320	-0.061	-0.061	0.000	0.000	0.000	0.000
310	A	603	GLU	-1	-0.829	-0.902	54.132	5.452	5.452	0.000	0.000	0.000	0.000
311	A	604	ARG	1	0.927	0.960	57.459	-5.246	-5.246	0.000	0.000	0.000	0.000
312	A	605	LEU	0	-0.012	-0.013	50.706	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	606	ARG	1	0.871	0.919	53.515	-5.650	-5.650	0.000	0.000	0.000	0.000
314	A	607	ALA	0	-0.063	-0.023	56.029	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	608	LEU	0	-0.068	-0.032	55.697	-0.050	-0.050	0.000	0.000	0.000	0.000
316	A	609	LEU	0	-0.013	0.020	51.011	0.000	0.000	0.000	0.000	0.000	0.000
317	A	620	GLU	-1	-0.891	-0.957	45.592	6.319	6.319	0.000	0.000	0.000	0.000
318	A	621	LEU	0	0.046	0.004	47.515	-0.037	-0.037	0.000	0.000	0.000	0.000
319	A	622	ARG	1	0.873	0.914	40.392	-7.558	-7.558	0.000	0.000	0.000	0.000
320	A	623	GLU	-1	-0.860	-0.924	43.371	6.909	6.909	0.000	0.000	0.000	0.000
321	A	624	ILE	0	-0.007	-0.007	44.976	0.002	0.002	0.000	0.000	0.000	0.000
322	A	625	ILE	0	0.010	0.010	43.718	-0.065	-0.065	0.000	0.000	0.000	0.000
323	A	626	GLU	-1	-0.800	-0.877	40.064	7.693	7.693	0.000	0.000	0.000	0.000
324	A	627	LYS	1	0.824	0.909	43.109	-6.535	-6.535	0.000	0.000	0.000	0.000
325	A	628	THR	0	-0.072	-0.061	45.438	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	629	ARG	1	1.002	1.026	39.142	-7.652	-7.652	0.000	0.000	0.000	0.000
327	A	630	GLU	-1	-0.787	-0.866	40.348	7.476	7.476	0.000	0.000	0.000	0.000
328	A	631	MET	0	-0.126	-0.056	43.389	-0.070	-0.070	0.000	0.000	0.000	0.000
329	A	632	GLU	-1	-0.912	-0.942	45.769	6.433	6.433	0.000	0.000	0.000	0.000
330	A	633	GLN	0	0.021	-0.005	40.651	-0.134	-0.134	0.000	0.000	0.000	0.000
331	A	634	ASN	0	-0.089	-0.034	43.728	0.074	0.074	0.000	0.000	0.000	0.000
332	A	635	ASN	0	0.000	-0.023	46.091	-0.186	-0.186	0.000	0.000	0.000	0.000
333	A	636	GLY	0	-0.034	0.002	44.447	-0.044	-0.044	0.000	0.000	0.000	0.000
334	A	637	HIS	0	-0.040	-0.019	45.406	-0.130	-0.130	0.000	0.000	0.000	0.000
335	A	638	TYR	0	0.038	0.013	41.247	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	639	PHE	0	-0.065	-0.024	46.472	0.004	0.004	0.000	0.000	0.000	0.000
337	A	640	ASP	-1	-0.782	-0.898	48.339	5.869	5.869	0.000	0.000	0.000	0.000
338	A	641	THR	0	-0.063	-0.050	51.665	-0.170	-0.170	0.000	0.000	0.000	0.000
339	A	642	ALA	0	0.011	0.021	51.756	0.119	0.119	0.000	0.000	0.000	0.000
340	A	643	ILE	0	-0.030	-0.018	52.261	-0.136	-0.136	0.000	0.000	0.000	0.000
341	A	644	VAL	0	-0.005	0.000	52.785	0.092	0.092	0.000	0.000	0.000	0.000
342	A	645	ASN	0	-0.055	-0.046	51.435	-0.232	-0.232	0.000	0.000	0.000	0.000
343	A	646	SER	0	-0.040	-0.019	54.155	0.017	0.017	0.000	0.000	0.000	0.000
344	A	647	ASP	-1	-0.773	-0.900	56.816	5.225	5.225	0.000	0.000	0.000	0.000
345	A	648	LEU	0	0.071	0.044	52.258	0.005	0.005	0.000	0.000	0.000	0.000
346	A	649	ASP	-1	-0.845	-0.910	56.267	5.263	5.263	0.000	0.000	0.000	0.000
347	A	650	LYS	1	0.909	0.959	59.352	-5.170	-5.170	0.000	0.000	0.000	0.000
348	A	651	ALA	0	-0.026	-0.021	54.859	-0.029	-0.029	0.000	0.000	0.000	0.000
349	A	652	TYR	0	0.031	-0.006	55.020	0.036	0.036	0.000	0.000	0.000	0.000
350	A	653	GLN	0	0.008	0.000	56.816	0.011	0.011	0.000	0.000	0.000	0.000
351	A	654	GLU	-1	-0.836	-0.874	57.704	5.075	5.075	0.000	0.000	0.000	0.000
352	A	655	LEU	0	0.034	0.013	51.659	0.007	0.007	0.000	0.000	0.000	0.000
353	A	656	LEU	0	-0.004	-0.002	55.890	0.024	0.024	0.000	0.000	0.000	0.000
354	A	657	ARG	1	0.764	0.859	57.674	-5.038	-5.038	0.000	0.000	0.000	0.000
355	A	658	LEU	0	-0.019	-0.011	55.486	-0.049	-0.049	0.000	0.000	0.000	0.000
356	A	659	ILE	0	0.014	0.007	52.717	0.010	0.010	0.000	0.000	0.000	0.000
357	A	660	ASN	0	0.026	0.003	55.924	0.055	0.055	0.000	0.000	0.000	0.000
358	A	661	LYS	1	0.819	0.913	59.281	-5.065	-5.065	0.000	0.000	0.000	0.000
359	A	662	LEU	0	0.005	0.004	53.565	-0.042	-0.042	0.000	0.000	0.000	0.000
360	A	663	ASP	-1	-0.869	-0.905	57.956	5.209	5.209	0.000	0.000	0.000	0.000
361	A	664	THR	0	-0.051	-0.020	60.126	-0.048	-0.048	0.000	0.000	0.000	0.000
362	A	665	GLU	-1	-0.839	-0.896	61.419	4.874	4.874	0.000	0.000	0.000	0.000
363	A	666	PRO	0	-0.021	0.007	59.188	0.088	0.088	0.000	0.000	0.000	0.000
364	A	667	GLN	0	-0.059	-0.056	55.456	0.031	0.031	0.000	0.000	0.000	0.000
365	A	668	TRP	0	0.003	0.001	55.820	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	669	VAL	0	0.005	0.015	50.817	0.080	0.080	0.000	0.000	0.000	0.000
367	A	670	PRO	0	0.104	0.041	47.729	-0.108	-0.108	0.000	0.000	0.000	0.000
368	A	671	SER	0	0.003	-0.018	50.592	0.019	0.019	0.000	0.000	0.000	0.000
369	A	672	THR	0	0.015	-0.007	46.759	-0.061	-0.061	0.000	0.000	0.000	0.000
370	A	673	TRP	0	-0.012	-0.007	45.302	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	674	LEU	0	-0.061	-0.032	48.729	0.008	0.008	0.000	0.000	0.000	0.000
372	A	675	ARG	1	0.802	0.891	48.448	-5.529	-5.529	0.000	0.000	0.000	0.000

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