FMO DATABASE

FMODB ID: 2LLGR

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	OptAll
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	-5996750.854814
FMO2-HF: Nuclear repulsion	5848960.333086
FMO2-HF: Total energy	-147790.521728
FMO2-MP2: Total energy	-148225.588884

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.
-7.747	-7.9909999999999	35.921	-18.501	-17.177	0.125

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 : -0.787 / q_NPA : -0.856

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	-0.028	0.004	3.097	-2.410	1.705	0.082	-2.144	-2.053	0.010
4	A	247	GLY	0	0.005	0.005	5.576	-3.115	-3.115	0.000	0.000	0.000	0.000
5	A	248	GLN	0	0.038	0.008	9.423	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	249	TYR	0	-0.031	-0.025	12.086	-0.866	-0.866	0.000	0.000	0.000	0.000
7	A	250	GLY	0	-0.011	-0.003	15.594	-1.044	-1.044	0.000	0.000	0.000	0.000
8	A	251	GLY	0	-0.022	-0.003	15.148	-0.682	-0.682	0.000	0.000	0.000	0.000
9	A	252	GLU	-1	-0.929	-0.962	13.414	17.291	17.291	0.000	0.000	0.000	0.000
10	A	253	THR	0	-0.059	-0.035	8.848	0.565	0.565	0.000	0.000	0.000	0.000
11	A	254	VAL	0	0.011	0.019	6.132	-0.858	-0.858	0.000	0.000	0.000	0.000
12	A	255	LYS	1	0.802	0.890	4.889	-21.618	-21.618	0.000	0.000	0.000	0.000
13	A	256	ILE	0	-0.002	-0.013	2.256	-4.195	-0.800	2.947	-2.044	-4.298	0.013
14	A	257	VAL	0	-0.028	-0.009	2.193	-6.764	-5.028	3.209	-2.527	-2.418	-0.035
15	A	258	ARG	1	0.801	0.865	1.666	-132.357	-141.847	29.683	-11.786	-8.408	0.137
16	A	259	ILE	0	0.001	0.005	7.330	-1.583	-1.583	0.000	0.000	0.000	0.000
17	A	260	GLU	-1	-0.848	-0.894	10.832	24.039	24.039	0.000	0.000	0.000	0.000
18	A	261	LYS	1	0.801	0.922	14.224	-16.579	-16.579	0.000	0.000	0.000	0.000
19	A	262	ALA	0	0.018	0.008	16.956	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	263	ARG	1	0.942	0.952	20.566	-13.636	-13.636	0.000	0.000	0.000	0.000
21	A	264	ASP	-1	-0.869	-0.940	23.064	12.029	12.029	0.000	0.000	0.000	0.000
22	A	265	ILE	0	-0.040	-0.004	21.769	-0.414	-0.414	0.000	0.000	0.000	0.000
23	A	266	PRO	0	0.032	0.011	20.920	0.870	0.870	0.000	0.000	0.000	0.000
24	A	267	LEU	0	0.028	0.004	14.070	-0.154	-0.154	0.000	0.000	0.000	0.000
25	A	268	GLY	0	0.019	0.019	17.523	0.215	0.215	0.000	0.000	0.000	0.000
26	A	269	ALA	0	-0.029	-0.018	16.271	0.235	0.235	0.000	0.000	0.000	0.000
27	A	270	THR	0	0.016	0.013	18.340	-0.170	-0.170	0.000	0.000	0.000	0.000
28	A	271	VAL	0	0.004	0.006	17.467	0.650	0.650	0.000	0.000	0.000	0.000
29	A	272	ARG	1	0.883	0.935	20.083	-13.434	-13.434	0.000	0.000	0.000	0.000
30	A	273	ASN	0	0.028	-0.004	21.240	0.336	0.336	0.000	0.000	0.000	0.000
31	A	274	GLU	-1	-0.854	-0.909	21.824	11.373	11.373	0.000	0.000	0.000	0.000
32	A	275	MET	0	-0.045	-0.025	23.195	0.190	0.190	0.000	0.000	0.000	0.000
33	A	276	ASP	-1	-0.799	-0.889	21.639	13.535	13.535	0.000	0.000	0.000	0.000
34	A	277	SER	0	-0.008	-0.028	19.055	0.278	0.278	0.000	0.000	0.000	0.000
35	A	278	VAL	0	0.033	0.029	17.730	-0.678	-0.678	0.000	0.000	0.000	0.000
36	A	279	ILE	0	-0.024	-0.009	16.823	0.998	0.998	0.000	0.000	0.000	0.000
37	A	280	ILE	0	0.009	0.009	13.310	-0.710	-0.710	0.000	0.000	0.000	0.000
38	A	281	SER	0	-0.038	-0.034	16.696	-0.288	-0.288	0.000	0.000	0.000	0.000
39	A	282	ARG	1	0.792	0.882	19.065	-12.115	-12.115	0.000	0.000	0.000	0.000
40	A	283	ILE	0	0.010	0.019	14.369	0.651	0.651	0.000	0.000	0.000	0.000
41	A	284	VAL	0	-0.027	-0.008	18.215	-0.628	-0.628	0.000	0.000	0.000	0.000
42	A	285	LYS	1	0.799	0.866	20.302	-12.575	-12.575	0.000	0.000	0.000	0.000
43	A	286	GLY	0	0.066	0.029	21.231	-0.465	-0.465	0.000	0.000	0.000	0.000
44	A	287	GLY	0	0.027	0.018	19.356	0.051	0.051	0.000	0.000	0.000	0.000
45	A	288	ALA	0	0.012	0.003	15.126	0.183	0.183	0.000	0.000	0.000	0.000
46	A	289	ALA	0	0.001	0.014	13.204	1.169	1.169	0.000	0.000	0.000	0.000
47	A	290	GLU	-1	-0.730	-0.834	13.550	14.252	14.252	0.000	0.000	0.000	0.000
48	A	291	LYS	1	0.788	0.870	15.442	-13.509	-13.509	0.000	0.000	0.000	0.000
49	A	292	SER	0	-0.033	-0.022	10.489	0.547	0.547	0.000	0.000	0.000	0.000
50	A	293	GLY	0	0.007	0.009	10.755	0.932	0.932	0.000	0.000	0.000	0.000
51	A	294	LEU	0	-0.016	-0.011	5.495	0.489	0.489	0.000	0.000	0.000	0.000
52	A	295	LEU	0	-0.002	0.016	8.002	0.950	0.950	0.000	0.000	0.000	0.000
53	A	296	HIS	0	-0.034	-0.024	9.428	-0.229	-0.229	0.000	0.000	0.000	0.000
54	A	297	GLU	-1	-0.808	-0.890	13.072	13.518	13.518	0.000	0.000	0.000	0.000
55	A	298	GLY	0	0.052	0.036	16.216	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	299	ASP	-1	-0.774	-0.876	10.484	21.705	21.705	0.000	0.000	0.000	0.000
57	A	300	GLU	-1	-0.800	-0.855	13.135	16.366	16.366	0.000	0.000	0.000	0.000
58	A	301	VAL	0	-0.017	-0.028	12.485	1.843	1.843	0.000	0.000	0.000	0.000
59	A	302	LEU	0	-0.050	-0.011	10.613	-1.194	-1.194	0.000	0.000	0.000	0.000
60	A	303	GLU	-1	-0.883	-0.960	9.965	28.807	28.807	0.000	0.000	0.000	0.000
61	A	304	ILE	0	0.002	-0.006	10.983	1.630	1.630	0.000	0.000	0.000	0.000
62	A	305	ASN	0	-0.043	-0.034	9.963	1.107	1.107	0.000	0.000	0.000	0.000
63	A	306	GLY	0	0.019	0.022	10.392	-1.458	-1.458	0.000	0.000	0.000	0.000
64	A	307	ILE	0	-0.070	-0.023	11.759	-1.864	-1.864	0.000	0.000	0.000	0.000
65	A	308	GLU	-1	-0.840	-0.941	14.224	19.290	19.290	0.000	0.000	0.000	0.000
66	A	309	ILE	0	-0.045	-0.024	14.784	-1.064	-1.064	0.000	0.000	0.000	0.000
67	A	310	ARG	1	0.862	0.928	15.929	-18.416	-18.416	0.000	0.000	0.000	0.000
68	A	311	GLY	0	-0.066	-0.039	18.684	-0.209	-0.209	0.000	0.000	0.000	0.000
69	A	312	LYS	1	0.816	0.922	19.715	-15.155	-15.155	0.000	0.000	0.000	0.000
70	A	313	ASP	-1	-0.814	-0.876	22.831	11.332	11.332	0.000	0.000	0.000	0.000
71	A	314	VAL	0	0.019	-0.011	21.518	0.480	0.480	0.000	0.000	0.000	0.000
72	A	315	ASN	0	-0.075	-0.052	23.557	0.173	0.173	0.000	0.000	0.000	0.000
73	A	316	GLU	-1	-0.794	-0.889	23.361	13.214	13.214	0.000	0.000	0.000	0.000
74	A	317	VAL	0	-0.046	-0.020	18.410	0.485	0.485	0.000	0.000	0.000	0.000
75	A	318	PHE	0	-0.031	-0.012	20.825	0.521	0.521	0.000	0.000	0.000	0.000
76	A	319	ASP	-1	-0.867	-0.931	23.222	11.792	11.792	0.000	0.000	0.000	0.000
77	A	320	LEU	0	-0.003	0.017	17.819	0.199	0.199	0.000	0.000	0.000	0.000
78	A	321	LEU	0	-0.040	-0.041	16.175	0.679	0.679	0.000	0.000	0.000	0.000
79	A	322	SER	0	-0.092	-0.049	19.945	0.002	0.002	0.000	0.000	0.000	0.000
80	A	323	ASP	-1	-0.888	-0.942	22.694	12.978	12.978	0.000	0.000	0.000	0.000
81	A	324	MET	0	-0.089	-0.038	14.636	0.343	0.343	0.000	0.000	0.000	0.000
82	A	325	HIS	0	-0.016	-0.017	18.190	-1.260	-1.260	0.000	0.000	0.000	0.000
83	A	326	GLY	0	-0.040	-0.005	15.948	0.527	0.527	0.000	0.000	0.000	0.000
84	A	327	THR	0	-0.002	-0.044	9.310	0.286	0.286	0.000	0.000	0.000	0.000
85	A	328	LEU	0	-0.010	0.014	11.632	0.738	0.738	0.000	0.000	0.000	0.000
86	A	329	THR	0	-0.014	-0.024	5.372	4.544	4.544	0.000	0.000	0.000	0.000
87	A	330	PHE	0	0.011	0.004	7.585	-2.843	-2.843	0.000	0.000	0.000	0.000
88	A	331	VAL	0	0.010	0.000	6.167	6.284	6.284	0.000	0.000	0.000	0.000
89	A	332	LEU	0	0.010	0.004	7.340	-3.614	-3.614	0.000	0.000	0.000	0.000
90	A	333	ILE	0	0.020	0.019	9.218	1.663	1.663	0.000	0.000	0.000	0.000
91	A	334	PRO	0	-0.032	-0.015	8.549	-0.616	-0.616	0.000	0.000	0.000	0.000
92	A	335	SER	0	-0.021	-0.039	10.455	-1.286	-1.286	0.000	0.000	0.000	0.000
93	A	336	GLN	0	-0.006	-0.011	13.340	-0.648	-0.648	0.000	0.000	0.000	0.000
94	A	337	GLN	0	-0.031	-0.005	15.933	-0.460	-0.460	0.000	0.000	0.000	0.000
95	A	338	ILE	0	-0.036	-0.020	16.678	0.448	0.448	0.000	0.000	0.000	0.000
96	A	339	LYS	1	0.824	0.896	16.373	-14.008	-14.008	0.000	0.000	0.000	0.000
97	A	340	PRO	0	-0.021	-0.001	18.402	0.108	0.108	0.000	0.000	0.000	0.000
98	A	341	PRO	0	0.006	-0.014	17.935	0.459	0.459	0.000	0.000	0.000	0.000
99	A	342	PRO	0	0.001	0.008	15.917	-0.424	-0.424	0.000	0.000	0.000	0.000
100	A	343	ALA	0	0.016	0.013	18.810	-0.172	-0.172	0.000	0.000	0.000	0.000
101	A	344	LYS	1	0.832	0.915	21.930	-10.462	-10.462	0.000	0.000	0.000	0.000
102	A	345	GLU	-1	-0.839	-0.907	23.007	11.631	11.631	0.000	0.000	0.000	0.000
103	A	346	THR	0	0.001	-0.011	24.809	-0.288	-0.288	0.000	0.000	0.000	0.000
104	A	347	VAL	0	-0.007	0.000	28.559	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	348	ILE	0	-0.007	0.011	30.574	-0.279	-0.279	0.000	0.000	0.000	0.000
106	A	349	HIS	0	0.024	0.020	33.504	0.025	0.025	0.000	0.000	0.000	0.000
107	A	350	VAL	0	0.006	0.008	36.212	-0.195	-0.195	0.000	0.000	0.000	0.000
108	A	351	LYS	1	0.904	0.959	38.498	-6.526	-6.526	0.000	0.000	0.000	0.000
109	A	352	ALA	0	0.011	0.031	40.466	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	353	HIS	0	0.022	-0.005	42.023	-0.186	-0.186	0.000	0.000	0.000	0.000
111	A	354	PHE	0	-0.034	-0.040	39.214	-0.169	-0.169	0.000	0.000	0.000	0.000
112	A	355	ASP	-1	-0.783	-0.880	43.156	6.628	6.628	0.000	0.000	0.000	0.000
113	A	356	TYR	0	-0.098	-0.083	35.272	0.009	0.009	0.000	0.000	0.000	0.000
114	A	357	ASP	-1	-0.740	-0.856	39.035	7.853	7.853	0.000	0.000	0.000	0.000
115	A	358	PRO	0	-0.008	0.008	34.505	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	359	SER	0	-0.067	-0.059	36.458	0.067	0.067	0.000	0.000	0.000	0.000
117	A	360	ASP	-1	-0.842	-0.931	38.472	7.148	7.148	0.000	0.000	0.000	0.000
118	A	361	ASP	-1	-0.814	-0.881	36.195	8.208	8.208	0.000	0.000	0.000	0.000
119	A	362	PRO	0	-0.029	-0.004	37.000	0.213	0.213	0.000	0.000	0.000	0.000
120	A	363	TYR	0	-0.101	-0.092	34.717	0.092	0.092	0.000	0.000	0.000	0.000
121	A	364	VAL	0	-0.028	0.000	31.189	0.238	0.238	0.000	0.000	0.000	0.000
122	A	365	PRO	0	-0.039	-0.022	27.373	0.103	0.103	0.000	0.000	0.000	0.000
123	A	366	CYS	0	-0.054	-0.021	26.010	0.367	0.367	0.000	0.000	0.000	0.000
124	A	367	ARG	1	0.863	0.930	28.103	-8.870	-8.870	0.000	0.000	0.000	0.000
125	A	368	GLU	-1	-0.834	-0.920	26.867	10.666	10.666	0.000	0.000	0.000	0.000
126	A	369	LEU	0	0.018	0.008	23.805	0.143	0.143	0.000	0.000	0.000	0.000
127	A	370	GLY	0	-0.021	0.006	28.520	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	371	LEU	0	-0.023	-0.008	31.869	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	372	SER	0	0.024	0.008	33.776	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	373	PHE	0	-0.046	-0.026	36.432	0.072	0.072	0.000	0.000	0.000	0.000
131	A	374	GLN	0	-0.010	-0.012	40.006	-0.199	-0.199	0.000	0.000	0.000	0.000
132	A	375	LYS	1	0.825	0.890	43.558	-6.222	-6.222	0.000	0.000	0.000	0.000
133	A	376	GLY	0	-0.024	-0.020	44.791	-0.140	-0.140	0.000	0.000	0.000	0.000
134	A	377	ASP	-1	-0.748	-0.864	40.071	7.369	7.369	0.000	0.000	0.000	0.000
135	A	378	ILE	0	-0.033	-0.020	37.937	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	379	LEU	0	0.015	0.011	34.564	0.137	0.137	0.000	0.000	0.000	0.000
137	A	380	HIS	1	0.793	0.863	32.285	-8.502	-8.502	0.000	0.000	0.000	0.000
138	A	381	VAL	0	0.018	0.008	30.199	0.287	0.287	0.000	0.000	0.000	0.000
139	A	382	ILE	0	-0.032	-0.019	25.183	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	383	SER	0	-0.002	-0.013	23.522	0.189	0.189	0.000	0.000	0.000	0.000
141	A	384	GLN	0	-0.004	-0.011	26.406	-0.199	-0.199	0.000	0.000	0.000	0.000
142	A	385	GLU	-1	-0.846	-0.905	20.970	12.507	12.507	0.000	0.000	0.000	0.000
143	A	386	ASP	-1	-0.711	-0.830	25.337	10.111	10.111	0.000	0.000	0.000	0.000
144	A	387	PRO	0	0.019	-0.002	26.798	-0.211	-0.211	0.000	0.000	0.000	0.000
145	A	388	ASN	0	-0.032	-0.026	30.145	-0.202	-0.202	0.000	0.000	0.000	0.000
146	A	389	TRP	0	-0.035	0.002	28.504	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	390	TRP	0	-0.004	0.019	28.018	0.274	0.274	0.000	0.000	0.000	0.000
148	A	391	GLN	0	0.024	0.016	21.934	0.030	0.030	0.000	0.000	0.000	0.000
149	A	392	ALA	0	-0.016	-0.022	27.611	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	393	TYR	0	0.029	0.011	25.937	0.180	0.180	0.000	0.000	0.000	0.000
151	A	394	ARG	1	0.798	0.897	31.715	-8.219	-8.219	0.000	0.000	0.000	0.000
152	A	395	GLU	-1	-0.882	-0.931	35.546	8.118	8.118	0.000	0.000	0.000	0.000
153	A	396	GLY	0	-0.011	-0.012	37.931	-0.150	-0.150	0.000	0.000	0.000	0.000
154	A	397	ASP	-1	-0.811	-0.895	34.484	8.484	8.484	0.000	0.000	0.000	0.000
155	A	398	GLU	-1	-0.985	-0.994	35.706	7.602	7.602	0.000	0.000	0.000	0.000
156	A	399	ASP	-1	-0.949	-0.957	32.921	9.202	9.202	0.000	0.000	0.000	0.000
157	A	400	ASN	0	-0.052	-0.042	28.129	0.068	0.068	0.000	0.000	0.000	0.000
158	A	401	GLN	0	0.030	0.029	28.928	0.535	0.535	0.000	0.000	0.000	0.000
159	A	402	PRO	0	-0.004	0.012	24.589	0.158	0.158	0.000	0.000	0.000	0.000
160	A	403	LEU	0	-0.043	-0.024	21.627	0.283	0.283	0.000	0.000	0.000	0.000
161	A	404	ALA	0	-0.015	-0.005	25.065	-0.437	-0.437	0.000	0.000	0.000	0.000
162	A	405	GLY	0	0.039	0.019	26.357	0.273	0.273	0.000	0.000	0.000	0.000
163	A	406	LEU	0	-0.071	-0.047	26.032	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	407	VAL	0	0.007	-0.001	29.785	-0.286	-0.286	0.000	0.000	0.000	0.000
165	A	408	PRO	0	-0.007	-0.008	32.568	0.104	0.104	0.000	0.000	0.000	0.000
166	A	409	GLY	0	0.024	0.019	33.313	-0.163	-0.163	0.000	0.000	0.000	0.000
167	A	410	LYS	1	0.857	0.935	34.218	-7.284	-7.284	0.000	0.000	0.000	0.000
168	A	461	GLU	-1	-0.806	-0.892	37.087	7.550	7.550	0.000	0.000	0.000	0.000
169	A	462	GLU	-1	-0.940	-0.972	39.743	6.615	6.615	0.000	0.000	0.000	0.000
170	A	463	ILE	0	-0.033	-0.017	42.521	-0.125	-0.125	0.000	0.000	0.000	0.000
171	A	464	LEU	0	-0.001	0.005	45.284	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	465	THR	0	-0.032	-0.023	48.512	0.000	0.000	0.000	0.000	0.000	0.000
173	A	466	TYR	0	-0.020	-0.015	51.630	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	467	GLU	-1	-0.764	-0.848	47.496	6.302	6.302	0.000	0.000	0.000	0.000
175	A	468	GLU	-1	-0.826	-0.879	51.295	5.378	5.378	0.000	0.000	0.000	0.000
176	A	469	MET	0	0.017	0.026	50.759	0.084	0.084	0.000	0.000	0.000	0.000
177	A	470	SER	0	-0.040	-0.039	54.538	-0.105	-0.105	0.000	0.000	0.000	0.000
178	A	471	LEU	0	-0.021	0.006	55.612	0.062	0.062	0.000	0.000	0.000	0.000
179	A	472	TYR	0	0.022	0.003	52.264	0.041	0.041	0.000	0.000	0.000	0.000
180	A	473	HIS	0	0.032	0.008	56.443	0.057	0.057	0.000	0.000	0.000	0.000
181	A	474	GLN	0	0.037	0.021	54.039	0.168	0.168	0.000	0.000	0.000	0.000
182	A	475	PRO	0	-0.006	0.004	54.381	-0.104	-0.104	0.000	0.000	0.000	0.000
183	A	476	ALA	0	0.031	0.014	56.268	0.065	0.065	0.000	0.000	0.000	0.000
184	A	477	ASN	0	0.005	-0.001	56.108	0.030	0.030	0.000	0.000	0.000	0.000
185	A	478	ARG	1	0.818	0.914	50.766	-5.667	-5.667	0.000	0.000	0.000	0.000
186	A	479	LYS	1	0.834	0.907	51.573	-5.339	-5.339	0.000	0.000	0.000	0.000
187	A	480	ARG	1	0.829	0.878	49.720	-5.761	-5.761	0.000	0.000	0.000	0.000
188	A	481	PRO	0	-0.028	-0.013	45.310	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	482	ILE	0	0.003	0.013	47.543	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	483	ILE	0	-0.015	-0.017	42.342	0.110	0.110	0.000	0.000	0.000	0.000
191	A	484	LEU	0	-0.036	-0.013	44.796	-0.096	-0.096	0.000	0.000	0.000	0.000
192	A	485	ILE	0	0.026	0.014	41.771	0.182	0.182	0.000	0.000	0.000	0.000
193	A	486	GLY	0	0.026	0.014	42.820	-0.197	-0.197	0.000	0.000	0.000	0.000
194	A	487	PRO	0	0.003	0.008	42.410	0.138	0.138	0.000	0.000	0.000	0.000
195	A	488	GLN	0	-0.012	-0.012	38.925	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	489	ASN	0	-0.031	-0.007	42.321	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	490	CYS	0	-0.032	-0.022	45.092	-0.171	-0.171	0.000	0.000	0.000	0.000
198	A	491	GLY	0	0.042	0.021	47.881	-0.134	-0.134	0.000	0.000	0.000	0.000
199	A	492	GLN	0	0.086	0.065	43.057	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	493	ASN	0	0.078	0.041	41.815	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	494	GLU	-1	-0.860	-0.934	45.765	6.556	6.556	0.000	0.000	0.000	0.000
202	A	495	LEU	0	-0.015	-0.012	49.100	-0.130	-0.130	0.000	0.000	0.000	0.000
203	A	496	ARG	1	0.886	0.942	43.090	-6.972	-6.972	0.000	0.000	0.000	0.000
204	A	497	GLN	0	0.003	-0.002	45.798	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	498	ARG	1	0.804	0.910	49.294	-5.589	-5.589	0.000	0.000	0.000	0.000
206	A	499	LEU	0	0.026	0.011	51.668	-0.101	-0.101	0.000	0.000	0.000	0.000
207	A	500	MET	0	-0.011	0.002	46.675	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	501	ASN	0	-0.076	-0.029	50.537	0.012	0.012	0.000	0.000	0.000	0.000
209	A	502	LYS	1	0.903	0.969	53.800	-5.286	-5.286	0.000	0.000	0.000	0.000
210	A	503	GLU	-1	-0.745	-0.855	55.750	5.171	5.171	0.000	0.000	0.000	0.000
211	A	504	LYS	1	0.859	0.922	51.131	-5.867	-5.867	0.000	0.000	0.000	0.000
212	A	505	ASP	-1	-0.857	-0.936	53.815	5.338	5.338	0.000	0.000	0.000	0.000
213	A	506	ARG	1	0.847	0.924	55.438	-5.237	-5.237	0.000	0.000	0.000	0.000
214	A	507	PHE	0	-0.004	-0.002	50.754	0.071	0.071	0.000	0.000	0.000	0.000
215	A	508	ALA	0	-0.010	-0.015	47.667	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	509	SER	0	0.034	0.013	43.300	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	510	ALA	0	0.017	0.004	40.468	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	511	VAL	0	-0.040	-0.003	38.162	0.085	0.085	0.000	0.000	0.000	0.000
219	A	512	PRO	0	0.020	0.025	35.252	0.082	0.082	0.000	0.000	0.000	0.000
220	A	513	HIS	0	0.032	0.007	31.080	0.126	0.126	0.000	0.000	0.000	0.000
221	A	514	THR	0	-0.037	-0.033	30.280	0.042	0.042	0.000	0.000	0.000	0.000
222	A	515	THR	0	0.013	0.012	24.821	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	516	ARG	1	0.811	0.916	27.568	-8.654	-8.654	0.000	0.000	0.000	0.000
224	A	517	SER	0	0.001	-0.011	29.430	-0.161	-0.161	0.000	0.000	0.000	0.000
225	A	518	ARG	1	0.808	0.890	30.890	-8.015	-8.015	0.000	0.000	0.000	0.000
226	A	519	ARG	1	0.909	0.940	34.617	-8.512	-8.512	0.000	0.000	0.000	0.000
227	A	520	ASP	-1	-0.862	-0.947	36.793	7.170	7.170	0.000	0.000	0.000	0.000
228	A	521	GLN	0	-0.034	-0.007	39.829	-0.156	-0.156	0.000	0.000	0.000	0.000
229	A	522	GLU	-1	-0.789	-0.844	36.385	8.205	8.205	0.000	0.000	0.000	0.000
230	A	523	VAL	0	0.001	-0.018	39.819	0.062	0.062	0.000	0.000	0.000	0.000
231	A	524	ALA	0	0.013	-0.022	37.071	0.013	0.013	0.000	0.000	0.000	0.000
232	A	525	GLY	0	0.028	0.025	37.649	0.119	0.119	0.000	0.000	0.000	0.000
233	A	526	ARG	1	0.788	0.873	40.055	-7.004	-7.004	0.000	0.000	0.000	0.000
234	A	527	ASP	-1	-0.810	-0.867	39.490	7.110	7.110	0.000	0.000	0.000	0.000
235	A	528	TYR	0	0.049	0.003	34.767	0.075	0.075	0.000	0.000	0.000	0.000
236	A	529	HIS	0	-0.032	0.000	34.353	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	530	PHE	0	-0.029	-0.012	32.108	0.154	0.154	0.000	0.000	0.000	0.000
238	A	531	VAL	0	0.004	0.008	28.040	-0.064	-0.064	0.000	0.000	0.000	0.000
239	A	532	SER	0	0.030	0.011	23.961	0.180	0.180	0.000	0.000	0.000	0.000
240	A	533	ARG	1	0.865	0.904	19.833	-13.049	-13.049	0.000	0.000	0.000	0.000
241	A	534	GLN	0	0.009	0.008	17.173	-0.211	-0.211	0.000	0.000	0.000	0.000
242	A	535	ALA	0	0.004	0.003	21.686	-0.112	-0.112	0.000	0.000	0.000	0.000
243	A	536	PHE	0	0.031	0.008	25.016	-0.250	-0.250	0.000	0.000	0.000	0.000
244	A	537	GLU	-1	-0.767	-0.910	20.315	12.463	12.463	0.000	0.000	0.000	0.000
245	A	538	ALA	0	-0.007	0.011	22.935	-0.035	-0.035	0.000	0.000	0.000	0.000
246	A	539	ASP	-1	-0.808	-0.905	24.002	9.003	9.003	0.000	0.000	0.000	0.000
247	A	540	ILE	0	-0.063	-0.029	24.614	-0.329	-0.329	0.000	0.000	0.000	0.000
248	A	541	ALA	0	0.005	0.015	22.936	-0.213	-0.213	0.000	0.000	0.000	0.000
249	A	542	ALA	0	-0.077	-0.035	25.051	-0.193	-0.193	0.000	0.000	0.000	0.000
250	A	543	GLY	0	0.006	0.007	28.335	-0.317	-0.317	0.000	0.000	0.000	0.000
251	A	544	LYS	1	0.793	0.886	30.221	-9.214	-9.214	0.000	0.000	0.000	0.000
252	A	545	PHE	0	-0.028	-0.009	28.750	-0.297	-0.297	0.000	0.000	0.000	0.000
253	A	546	ILE	0	-0.020	-0.007	32.593	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	547	GLU	-1	-0.758	-0.849	32.884	8.408	8.408	0.000	0.000	0.000	0.000
255	A	548	HIS	0	0.007	-0.007	26.306	-0.383	-0.383	0.000	0.000	0.000	0.000
256	A	549	GLY	0	-0.001	0.003	27.955	0.012	0.012	0.000	0.000	0.000	0.000
257	A	550	GLU	-1	-0.828	-0.900	22.817	12.538	12.538	0.000	0.000	0.000	0.000
258	A	551	PHE	0	-0.014	-0.008	27.077	-0.199	-0.199	0.000	0.000	0.000	0.000
259	A	552	GLU	-1	-0.929	-0.980	27.940	9.552	9.552	0.000	0.000	0.000	0.000
260	A	553	LYS	1	0.819	0.903	20.718	-13.786	-13.786	0.000	0.000	0.000	0.000
261	A	554	ASN	0	-0.026	-0.009	23.819	0.290	0.290	0.000	0.000	0.000	0.000
262	A	555	LEU	0	0.034	0.036	23.214	-0.265	-0.265	0.000	0.000	0.000	0.000
263	A	556	TYR	0	-0.003	-0.002	27.059	-0.460	-0.460	0.000	0.000	0.000	0.000
264	A	557	GLY	0	0.060	0.025	30.562	0.137	0.137	0.000	0.000	0.000	0.000
265	A	558	THR	0	-0.046	-0.014	32.681	-0.066	-0.066	0.000	0.000	0.000	0.000
266	A	559	SER	0	0.021	0.007	34.220	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	560	ILE	0	0.083	0.015	35.340	-0.257	-0.257	0.000	0.000	0.000	0.000
268	A	561	ASP	-1	-0.827	-0.912	37.310	7.230	7.230	0.000	0.000	0.000	0.000
269	A	562	SER	0	-0.020	0.011	37.652	-0.105	-0.105	0.000	0.000	0.000	0.000
270	A	563	VAL	0	0.016	0.003	39.711	-0.159	-0.159	0.000	0.000	0.000	0.000
271	A	564	ARG	1	0.796	0.863	38.809	-7.308	-7.308	0.000	0.000	0.000	0.000
272	A	565	GLN	0	-0.006	0.004	41.692	-0.073	-0.073	0.000	0.000	0.000	0.000
273	A	566	VAL	0	-0.005	-0.002	44.083	-0.152	-0.152	0.000	0.000	0.000	0.000
274	A	567	ILE	0	0.028	0.041	45.690	-0.154	-0.154	0.000	0.000	0.000	0.000
275	A	568	ASN	0	-0.042	-0.048	46.575	-0.270	-0.270	0.000	0.000	0.000	0.000
276	A	569	SER	0	-0.060	-0.041	48.967	-0.109	-0.109	0.000	0.000	0.000	0.000
277	A	570	GLY	0	-0.022	-0.008	50.672	-0.107	-0.107	0.000	0.000	0.000	0.000
278	A	571	LYS	1	0.788	0.891	50.132	-5.843	-5.843	0.000	0.000	0.000	0.000
279	A	572	ILE	0	0.005	0.000	50.767	0.058	0.058	0.000	0.000	0.000	0.000
280	A	573	CYS	0	-0.018	-0.005	44.844	0.092	0.092	0.000	0.000	0.000	0.000
281	A	574	LEU	0	-0.024	-0.006	46.707	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	575	LEU	0	-0.047	-0.021	39.458	0.104	0.104	0.000	0.000	0.000	0.000
283	A	576	SER	0	0.014	-0.011	41.405	-0.185	-0.185	0.000	0.000	0.000	0.000
284	A	577	LEU	0	-0.017	-0.005	37.254	0.132	0.132	0.000	0.000	0.000	0.000
285	A	578	ARG	1	0.889	0.923	31.502	-9.042	-9.042	0.000	0.000	0.000	0.000
286	A	579	THR	0	0.028	-0.002	37.632	0.058	0.058	0.000	0.000	0.000	0.000
287	A	580	GLN	0	0.011	0.018	29.773	-0.106	-0.106	0.000	0.000	0.000	0.000
288	A	581	SER	0	-0.007	-0.040	35.081	0.092	0.092	0.000	0.000	0.000	0.000
289	A	582	LEU	0	-0.025	-0.014	35.989	-0.103	-0.103	0.000	0.000	0.000	0.000
290	A	583	LYS	1	0.837	0.936	34.052	-8.401	-8.401	0.000	0.000	0.000	0.000
291	A	584	THR	0	0.037	0.013	33.299	-0.078	-0.078	0.000	0.000	0.000	0.000
292	A	585	LEU	0	-0.053	-0.007	36.125	-0.126	-0.126	0.000	0.000	0.000	0.000
293	A	586	ARG	1	0.838	0.892	39.491	-6.739	-6.739	0.000	0.000	0.000	0.000
294	A	587	ASN	0	-0.084	-0.027	38.043	-0.278	-0.278	0.000	0.000	0.000	0.000
295	A	588	SER	0	-0.008	-0.006	39.324	0.047	0.047	0.000	0.000	0.000	0.000
296	A	589	ASP	-1	-0.840	-0.900	41.071	6.670	6.670	0.000	0.000	0.000	0.000
297	A	590	LEU	0	0.003	-0.015	40.747	-0.189	-0.189	0.000	0.000	0.000	0.000
298	A	591	LYS	1	0.879	0.959	44.921	-6.238	-6.238	0.000	0.000	0.000	0.000
299	A	592	PRO	0	0.052	0.037	43.883	-0.128	-0.128	0.000	0.000	0.000	0.000
300	A	593	TYR	0	-0.033	-0.016	46.961	-0.074	-0.074	0.000	0.000	0.000	0.000
301	A	594	ILE	0	-0.009	-0.005	44.317	0.064	0.064	0.000	0.000	0.000	0.000
302	A	595	ILE	0	-0.008	-0.018	47.528	-0.119	-0.119	0.000	0.000	0.000	0.000
303	A	596	PHE	0	0.036	0.011	44.567	0.115	0.115	0.000	0.000	0.000	0.000
304	A	597	ILE	0	-0.058	-0.030	47.603	-0.169	-0.169	0.000	0.000	0.000	0.000
305	A	598	ALA	0	0.048	0.020	47.799	0.141	0.141	0.000	0.000	0.000	0.000
306	A	599	PRO	0	0.027	0.010	48.244	-0.111	-0.111	0.000	0.000	0.000	0.000
307	A	600	PRO	0	-0.040	-0.027	51.256	-0.045	-0.045	0.000	0.000	0.000	0.000
308	A	601	SER	0	0.043	0.012	52.988	0.092	0.092	0.000	0.000	0.000	0.000
309	A	602	GLN	0	0.095	0.050	50.637	-0.104	-0.104	0.000	0.000	0.000	0.000
310	A	603	GLU	-1	-0.819	-0.890	53.691	5.514	5.514	0.000	0.000	0.000	0.000
311	A	604	ARG	1	0.938	0.968	57.109	-5.284	-5.284	0.000	0.000	0.000	0.000
312	A	605	LEU	0	-0.005	-0.008	50.373	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	606	ARG	1	0.863	0.906	53.100	-5.736	-5.736	0.000	0.000	0.000	0.000
314	A	607	ALA	0	-0.048	-0.020	55.834	-0.040	-0.040	0.000	0.000	0.000	0.000
315	A	608	LEU	0	-0.080	-0.036	55.548	-0.072	-0.072	0.000	0.000	0.000	0.000
316	A	609	LEU	0	-0.033	0.007	50.521	0.015	0.015	0.000	0.000	0.000	0.000
317	A	620	GLU	-1	-0.871	-0.951	45.708	6.360	6.360	0.000	0.000	0.000	0.000
318	A	621	LEU	0	0.041	0.010	47.397	0.019	0.019	0.000	0.000	0.000	0.000
319	A	622	ARG	1	0.878	0.911	40.469	-7.572	-7.572	0.000	0.000	0.000	0.000
320	A	623	GLU	-1	-0.822	-0.901	43.726	6.980	6.980	0.000	0.000	0.000	0.000
321	A	624	ILE	0	-0.003	0.001	44.889	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	625	ILE	0	0.013	0.026	43.512	-0.070	-0.070	0.000	0.000	0.000	0.000
323	A	626	GLU	-1	-0.780	-0.869	39.942	7.640	7.640	0.000	0.000	0.000	0.000
324	A	627	LYS	1	0.772	0.873	42.910	-6.587	-6.587	0.000	0.000	0.000	0.000
325	A	628	THR	0	-0.077	-0.066	45.519	-0.074	-0.074	0.000	0.000	0.000	0.000
326	A	629	ARG	1	0.913	0.966	39.109	-7.725	-7.725	0.000	0.000	0.000	0.000
327	A	630	GLU	-1	-0.788	-0.874	40.234	7.544	7.544	0.000	0.000	0.000	0.000
328	A	631	MET	0	-0.112	-0.042	43.193	-0.083	-0.083	0.000	0.000	0.000	0.000
329	A	632	GLU	-1	-0.890	-0.934	45.239	6.559	6.559	0.000	0.000	0.000	0.000
330	A	633	GLN	0	0.051	0.017	40.204	-0.117	-0.117	0.000	0.000	0.000	0.000
331	A	634	ASN	0	-0.080	-0.036	43.515	0.031	0.031	0.000	0.000	0.000	0.000
332	A	635	ASN	0	-0.013	-0.028	45.712	-0.157	-0.157	0.000	0.000	0.000	0.000
333	A	636	GLY	0	-0.014	0.008	43.930	-0.034	-0.034	0.000	0.000	0.000	0.000
334	A	637	HIS	0	-0.048	-0.030	44.927	-0.102	-0.102	0.000	0.000	0.000	0.000
335	A	638	TYR	0	-0.057	-0.049	40.556	-0.091	-0.091	0.000	0.000	0.000	0.000
336	A	639	PHE	0	-0.032	-0.010	45.959	0.040	0.040	0.000	0.000	0.000	0.000
337	A	640	ASP	-1	-0.721	-0.836	48.161	5.864	5.864	0.000	0.000	0.000	0.000
338	A	641	THR	0	-0.065	-0.044	51.235	-0.174	-0.174	0.000	0.000	0.000	0.000
339	A	642	ALA	0	0.036	0.027	51.114	0.133	0.133	0.000	0.000	0.000	0.000
340	A	643	ILE	0	-0.041	-0.021	52.080	-0.140	-0.140	0.000	0.000	0.000	0.000
341	A	644	VAL	0	0.019	0.019	52.567	0.097	0.097	0.000	0.000	0.000	0.000
342	A	645	ASN	0	-0.035	-0.037	51.119	-0.241	-0.241	0.000	0.000	0.000	0.000
343	A	646	SER	0	-0.037	-0.025	53.894	0.039	0.039	0.000	0.000	0.000	0.000
344	A	647	ASP	-1	-0.801	-0.903	56.693	5.193	5.193	0.000	0.000	0.000	0.000
345	A	648	LEU	0	0.062	0.049	51.998	0.009	0.009	0.000	0.000	0.000	0.000
346	A	649	ASP	-1	-0.849	-0.921	55.963	5.284	5.284	0.000	0.000	0.000	0.000
347	A	650	LYS	1	0.832	0.906	59.228	-5.160	-5.160	0.000	0.000	0.000	0.000
348	A	651	ALA	0	0.000	-0.006	54.619	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	652	TYR	0	0.008	-0.030	55.060	0.038	0.038	0.000	0.000	0.000	0.000
350	A	653	GLN	0	0.017	-0.005	56.712	0.002	0.002	0.000	0.000	0.000	0.000
351	A	654	GLU	-1	-0.834	-0.876	57.126	5.076	5.076	0.000	0.000	0.000	0.000
352	A	655	LEU	0	0.037	0.012	51.401	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	656	LEU	0	-0.013	0.000	55.536	0.014	0.014	0.000	0.000	0.000	0.000
354	A	657	ARG	1	0.819	0.905	57.887	-5.056	-5.056	0.000	0.000	0.000	0.000
355	A	658	LEU	0	-0.017	-0.010	55.151	-0.052	-0.052	0.000	0.000	0.000	0.000
356	A	659	ILE	0	0.027	0.006	52.686	0.000	0.000	0.000	0.000	0.000	0.000
357	A	660	ASN	0	0.013	-0.002	55.970	0.061	0.061	0.000	0.000	0.000	0.000
358	A	661	LYS	1	0.832	0.921	59.213	-5.140	-5.140	0.000	0.000	0.000	0.000
359	A	662	LEU	0	0.028	0.025	53.699	-0.054	-0.054	0.000	0.000	0.000	0.000
360	A	663	ASP	-1	-0.866	-0.895	57.929	5.246	5.246	0.000	0.000	0.000	0.000
361	A	664	THR	0	-0.127	-0.063	59.898	-0.097	-0.097	0.000	0.000	0.000	0.000
362	A	665	GLU	-1	-0.793	-0.867	61.260	4.891	4.891	0.000	0.000	0.000	0.000
363	A	666	PRO	0	-0.032	0.002	58.989	0.091	0.091	0.000	0.000	0.000	0.000
364	A	667	GLN	0	-0.045	-0.050	55.357	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	668	TRP	0	0.004	-0.007	55.927	0.011	0.011	0.000	0.000	0.000	0.000
366	A	669	VAL	0	-0.001	0.009	50.820	0.075	0.075	0.000	0.000	0.000	0.000
367	A	670	PRO	0	0.084	0.034	47.626	-0.106	-0.106	0.000	0.000	0.000	0.000
368	A	671	SER	0	-0.016	-0.024	50.361	0.017	0.017	0.000	0.000	0.000	0.000
369	A	672	THR	0	0.020	0.001	46.404	-0.064	-0.064	0.000	0.000	0.000	0.000
370	A	673	TRP	0	-0.034	-0.021	44.750	-0.029	-0.029	0.000	0.000	0.000	0.000
371	A	674	LEU	0	-0.062	-0.034	48.468	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	675	ARG	1	0.798	0.890	48.030	-5.596	-5.596	0.000	0.000	0.000	0.000

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