FMO DATABASE

FMODB ID: 43YVN

Calculation Name: 3MYD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MYD

Chain ID: A

ChEMBL ID:

UniProt ID: O06758

Base Structure: X-ray

Registration Date: 2023-03-14

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	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5309908.277535
FMO2-HF: Nuclear repulsion	5174075.884249
FMO2-HF: Total energy	-135832.393286
FMO2-MP2: Total energy	-136231.745068

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:385:GLU)

Summations of interaction energy for fragment #1(A:385: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.
-25.093	-34.252	32.776	-12.684	-10.934	0.136

Interaction energy analysis for fragmet #1(A:385:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.839 / q_NPA : -0.913

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	387	GLN	0	-0.071	-0.050	1.721	-50.007	-60.259	32.623	-12.529	-9.842	0.126
4	A	388	ALA	0	0.001	0.002	3.006	-14.540	-13.495	0.154	-0.144	-1.055	0.010
5	A	389	ILE	0	-0.013	-0.014	4.739	-9.395	-9.347	-0.001	-0.011	-0.037	0.000
6	A	390	ASP	-1	-0.855	-0.929	6.711	33.634	33.634	0.000	0.000	0.000	0.000
7	A	391	GLU	-1	-0.855	-0.906	7.007	26.440	26.440	0.000	0.000	0.000	0.000
8	A	392	VAL	0	-0.067	-0.030	8.611	-4.159	-4.159	0.000	0.000	0.000	0.000
9	A	393	LEU	0	-0.048	-0.029	10.622	-3.173	-3.173	0.000	0.000	0.000	0.000
10	A	394	LYS	1	0.803	0.912	11.259	-29.550	-29.550	0.000	0.000	0.000	0.000
11	A	395	ILE	0	-0.030	-0.012	13.491	-1.202	-1.202	0.000	0.000	0.000	0.000
12	A	396	GLU	-1	-0.827	-0.903	17.033	17.406	17.406	0.000	0.000	0.000	0.000
13	A	397	PHE	0	-0.054	-0.042	16.212	-1.122	-1.122	0.000	0.000	0.000	0.000
14	A	398	LEU	0	0.046	0.025	20.765	0.327	0.327	0.000	0.000	0.000	0.000
15	A	399	GLU	-1	-0.938	-0.989	17.110	18.888	18.888	0.000	0.000	0.000	0.000
16	A	400	LEU	0	0.000	0.015	21.416	-0.218	-0.218	0.000	0.000	0.000	0.000
17	A	401	ALA	0	-0.006	-0.010	20.031	0.221	0.221	0.000	0.000	0.000	0.000
18	A	402	LEU	0	-0.003	-0.020	21.991	-0.604	-0.604	0.000	0.000	0.000	0.000
19	A	403	GLY	0	0.088	0.061	23.279	0.614	0.614	0.000	0.000	0.000	0.000
20	A	404	TYR	0	0.007	-0.015	24.446	-0.480	-0.480	0.000	0.000	0.000	0.000
21	A	405	GLN	0	-0.021	-0.015	25.850	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	406	LEU	0	-0.011	-0.003	27.834	-0.412	-0.412	0.000	0.000	0.000	0.000
23	A	407	ILE	0	0.005	0.016	23.937	-0.160	-0.160	0.000	0.000	0.000	0.000
24	A	408	SER	0	0.005	0.002	28.053	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	409	LEU	0	0.003	0.002	31.400	-0.281	-0.281	0.000	0.000	0.000	0.000
26	A	410	ALA	0	-0.050	-0.026	28.732	-0.172	-0.172	0.000	0.000	0.000	0.000
27	A	411	ASP	-1	-0.805	-0.889	30.780	10.024	10.024	0.000	0.000	0.000	0.000
28	A	412	MET	0	0.035	0.013	31.981	-0.163	-0.163	0.000	0.000	0.000	0.000
29	A	413	LYS	1	0.778	0.882	31.461	-10.223	-10.223	0.000	0.000	0.000	0.000
30	A	414	GLN	0	-0.050	-0.023	34.360	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	415	GLY	0	-0.003	0.002	36.586	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	416	GLY	0	0.002	0.017	34.831	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	417	ASP	-1	-0.774	-0.879	35.363	8.845	8.845	0.000	0.000	0.000	0.000
34	A	418	LEU	0	0.030	0.017	29.237	0.079	0.079	0.000	0.000	0.000	0.000
35	A	419	LEU	0	0.046	0.034	27.875	0.196	0.196	0.000	0.000	0.000	0.000
36	A	420	GLU	-1	-0.966	-0.963	30.903	9.036	9.036	0.000	0.000	0.000	0.000
37	A	421	ARG	1	0.881	0.919	33.916	-8.424	-8.424	0.000	0.000	0.000	0.000
38	A	422	ILE	0	0.013	0.005	27.699	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	423	ARG	1	0.842	0.889	28.888	-10.278	-10.278	0.000	0.000	0.000	0.000
40	A	424	GLY	0	0.006	0.001	30.936	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	425	ILE	0	0.018	0.023	31.130	-0.259	-0.259	0.000	0.000	0.000	0.000
42	A	426	ARG	1	0.920	0.947	29.200	-11.300	-11.300	0.000	0.000	0.000	0.000
43	A	427	LYS	1	0.936	0.957	32.373	-8.856	-8.856	0.000	0.000	0.000	0.000
44	A	428	LYS	1	0.860	0.929	35.823	-8.183	-8.183	0.000	0.000	0.000	0.000
45	A	429	ILE	0	0.052	0.022	33.312	-0.212	-0.212	0.000	0.000	0.000	0.000
46	A	430	ALA	0	-0.010	0.009	35.029	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	431	SER	0	-0.036	-0.020	36.545	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	432	ASP	-1	-0.832	-0.891	39.314	7.773	7.773	0.000	0.000	0.000	0.000
49	A	433	TYR	0	0.022	-0.015	36.748	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	434	GLY	0	0.007	0.016	38.397	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	435	PHE	0	0.025	0.017	30.632	0.043	0.043	0.000	0.000	0.000	0.000
52	A	436	LEU	0	-0.045	-0.025	31.530	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	437	MET	0	0.037	0.043	27.983	0.307	0.307	0.000	0.000	0.000	0.000
54	A	438	PRO	0	0.000	-0.003	23.913	-0.278	-0.278	0.000	0.000	0.000	0.000
55	A	439	GLN	0	-0.053	-0.027	25.731	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	440	ILE	0	0.050	0.029	24.413	0.627	0.627	0.000	0.000	0.000	0.000
57	A	441	ARG	1	0.842	0.930	19.096	-15.841	-15.841	0.000	0.000	0.000	0.000
58	A	442	ILE	0	-0.010	-0.006	22.437	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	443	ARG	1	0.924	0.965	14.083	-19.597	-19.597	0.000	0.000	0.000	0.000
60	A	444	ASP	-1	-0.883	-0.920	19.350	15.880	15.880	0.000	0.000	0.000	0.000
61	A	445	ASN	0	-0.011	-0.036	18.328	1.627	1.627	0.000	0.000	0.000	0.000
62	A	446	LEU	0	0.020	-0.002	18.839	-0.820	-0.820	0.000	0.000	0.000	0.000
63	A	447	GLN	0	-0.018	0.004	16.564	-0.529	-0.529	0.000	0.000	0.000	0.000
64	A	448	LEU	0	-0.030	0.006	19.889	-0.393	-0.393	0.000	0.000	0.000	0.000
65	A	449	PRO	0	0.040	0.014	22.953	-0.222	-0.222	0.000	0.000	0.000	0.000
66	A	450	PRO	0	0.009	0.005	26.515	0.020	0.020	0.000	0.000	0.000	0.000
67	A	451	THR	0	0.021	0.000	27.672	0.112	0.112	0.000	0.000	0.000	0.000
68	A	452	HIS	0	-0.023	-0.021	26.809	-0.347	-0.347	0.000	0.000	0.000	0.000
69	A	453	TYR	0	-0.046	-0.046	25.412	0.238	0.238	0.000	0.000	0.000	0.000
70	A	454	GLU	-1	-0.759	-0.879	19.825	16.534	16.534	0.000	0.000	0.000	0.000
71	A	455	ILE	0	-0.003	-0.009	23.146	0.258	0.258	0.000	0.000	0.000	0.000
72	A	456	LYS	1	0.852	0.921	16.862	-18.365	-18.365	0.000	0.000	0.000	0.000
73	A	457	LEU	0	0.015	0.012	21.036	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	458	LYS	1	0.818	0.887	18.067	-16.068	-16.068	0.000	0.000	0.000	0.000
75	A	459	GLY	0	0.014	0.010	15.565	0.777	0.777	0.000	0.000	0.000	0.000
76	A	460	ILE	0	-0.016	0.002	16.516	0.430	0.430	0.000	0.000	0.000	0.000
77	A	461	VAL	0	0.011	0.000	19.259	-0.475	-0.475	0.000	0.000	0.000	0.000
78	A	462	ILE	0	-0.044	-0.021	21.670	-0.348	-0.348	0.000	0.000	0.000	0.000
79	A	463	GLY	0	-0.005	-0.002	24.973	-0.667	-0.667	0.000	0.000	0.000	0.000
80	A	464	GLU	-1	-0.948	-0.965	25.210	13.212	13.212	0.000	0.000	0.000	0.000
81	A	465	GLY	0	0.030	0.016	27.359	-0.491	-0.491	0.000	0.000	0.000	0.000
82	A	466	MET	0	-0.047	-0.009	29.230	0.252	0.252	0.000	0.000	0.000	0.000
83	A	467	VAL	0	0.015	0.011	31.699	-0.296	-0.296	0.000	0.000	0.000	0.000
84	A	468	MET	0	-0.008	0.000	33.907	0.111	0.111	0.000	0.000	0.000	0.000
85	A	469	PRO	0	0.003	0.001	33.053	-0.201	-0.201	0.000	0.000	0.000	0.000
86	A	470	ASP	-1	-0.860	-0.930	35.524	8.263	8.263	0.000	0.000	0.000	0.000
87	A	471	LYS	1	0.764	0.880	38.652	-8.100	-8.100	0.000	0.000	0.000	0.000
88	A	472	PHE	0	0.052	-0.002	40.415	0.101	0.101	0.000	0.000	0.000	0.000
89	A	473	LEU	0	0.024	0.030	39.673	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	474	ALA	0	0.009	0.010	42.777	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	475	MET	0	-0.004	-0.016	43.420	0.104	0.104	0.000	0.000	0.000	0.000
92	A	476	ASN	0	0.078	0.028	47.241	-0.152	-0.152	0.000	0.000	0.000	0.000
93	A	477	THR	0	0.004	-0.004	47.874	0.053	0.053	0.000	0.000	0.000	0.000
94	A	478	GLY	0	0.019	0.013	50.447	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	479	PHE	0	-0.046	-0.030	53.801	-0.148	-0.148	0.000	0.000	0.000	0.000
96	A	480	VAL	0	-0.037	-0.001	52.586	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	481	ASN	0	-0.078	-0.032	55.789	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	482	ARG	1	0.878	0.944	58.178	-5.468	-5.468	0.000	0.000	0.000	0.000
99	A	483	GLU	-1	-0.919	-0.969	53.150	6.158	6.158	0.000	0.000	0.000	0.000
100	A	484	ILE	0	-0.046	-0.023	49.908	-0.088	-0.088	0.000	0.000	0.000	0.000
101	A	485	GLU	-1	-0.947	-0.970	51.610	6.127	6.127	0.000	0.000	0.000	0.000
102	A	486	GLY	0	-0.002	-0.019	47.466	0.047	0.047	0.000	0.000	0.000	0.000
103	A	487	ILE	0	-0.063	-0.022	41.648	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	488	PRO	0	0.031	0.020	43.968	0.098	0.098	0.000	0.000	0.000	0.000
105	A	489	THR	0	-0.038	-0.025	38.717	0.210	0.210	0.000	0.000	0.000	0.000
106	A	490	LYS	1	0.823	0.905	39.189	-7.633	-7.633	0.000	0.000	0.000	0.000
107	A	491	GLU	-1	-0.785	-0.904	38.236	8.600	8.600	0.000	0.000	0.000	0.000
108	A	492	PRO	0	-0.020	-0.019	33.587	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	493	ALA	0	-0.071	-0.033	35.103	0.214	0.214	0.000	0.000	0.000	0.000
110	A	494	PHE	0	-0.035	-0.030	36.404	0.048	0.048	0.000	0.000	0.000	0.000
111	A	495	GLY	0	0.013	0.024	38.917	-0.111	-0.111	0.000	0.000	0.000	0.000
112	A	496	MET	0	-0.050	-0.005	39.934	-0.258	-0.258	0.000	0.000	0.000	0.000
113	A	497	ASP	-1	-0.827	-0.900	42.328	7.349	7.349	0.000	0.000	0.000	0.000
114	A	498	ALA	0	-0.012	-0.004	42.441	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	499	LEU	0	0.010	0.014	44.583	0.015	0.015	0.000	0.000	0.000	0.000
116	A	500	TRP	0	0.033	0.007	36.954	0.060	0.060	0.000	0.000	0.000	0.000
117	A	501	ILE	0	-0.003	-0.009	43.091	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	502	ASP	-1	-0.759	-0.880	44.368	7.312	7.312	0.000	0.000	0.000	0.000
119	A	503	ALA	0	0.048	0.014	45.028	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	504	LYS	1	0.850	0.912	46.673	-6.808	-6.808	0.000	0.000	0.000	0.000
121	A	505	ASN	0	0.005	-0.005	48.974	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	506	LYS	1	0.852	0.949	45.118	-7.188	-7.188	0.000	0.000	0.000	0.000
123	A	507	GLU	-1	-0.927	-0.955	50.116	5.804	5.804	0.000	0.000	0.000	0.000
124	A	508	GLU	-1	-0.798	-0.903	53.708	5.580	5.580	0.000	0.000	0.000	0.000
125	A	509	ALA	0	-0.015	-0.008	50.764	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	510	ILE	0	-0.019	-0.023	50.429	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	511	ILE	0	-0.034	-0.003	53.706	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	512	GLN	0	-0.043	-0.023	55.351	-0.154	-0.154	0.000	0.000	0.000	0.000
129	A	513	GLY	0	0.039	0.030	55.389	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	514	TYR	0	-0.013	-0.001	49.385	0.049	0.049	0.000	0.000	0.000	0.000
131	A	515	THR	0	-0.003	0.012	46.492	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	516	ILE	0	-0.029	-0.033	45.326	0.090	0.090	0.000	0.000	0.000	0.000
133	A	517	ILE	0	-0.008	-0.002	40.135	0.033	0.033	0.000	0.000	0.000	0.000
134	A	518	ASP	-1	-0.837	-0.891	38.817	8.322	8.322	0.000	0.000	0.000	0.000
135	A	519	PRO	0	0.080	0.017	35.567	0.140	0.140	0.000	0.000	0.000	0.000
136	A	520	SER	0	0.002	-0.007	33.926	0.310	0.310	0.000	0.000	0.000	0.000
137	A	521	THR	0	0.001	-0.025	34.489	0.223	0.223	0.000	0.000	0.000	0.000
138	A	522	VAL	0	-0.009	0.026	35.214	0.065	0.065	0.000	0.000	0.000	0.000
139	A	523	ILE	0	0.014	0.015	29.650	0.135	0.135	0.000	0.000	0.000	0.000
140	A	524	ALA	0	-0.003	-0.003	31.969	0.248	0.248	0.000	0.000	0.000	0.000
141	A	525	THR	0	-0.014	-0.017	33.378	0.038	0.038	0.000	0.000	0.000	0.000
142	A	526	HIS	0	0.042	0.048	30.561	0.149	0.149	0.000	0.000	0.000	0.000
143	A	527	THR	0	-0.002	-0.028	27.993	0.303	0.303	0.000	0.000	0.000	0.000
144	A	528	SER	0	-0.048	-0.030	30.565	0.196	0.196	0.000	0.000	0.000	0.000
145	A	529	GLU	-1	-0.756	-0.874	33.223	8.787	8.787	0.000	0.000	0.000	0.000
146	A	530	LEU	0	-0.021	0.002	28.116	0.026	0.026	0.000	0.000	0.000	0.000
147	A	531	VAL	0	-0.024	-0.026	28.108	0.236	0.236	0.000	0.000	0.000	0.000
148	A	532	LYS	1	0.784	0.875	30.404	-8.627	-8.627	0.000	0.000	0.000	0.000
149	A	533	LYS	1	0.931	0.980	30.551	-10.317	-10.317	0.000	0.000	0.000	0.000
150	A	534	TYR	0	-0.001	0.001	27.414	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	535	ALA	0	0.017	0.012	29.079	0.338	0.338	0.000	0.000	0.000	0.000
152	A	536	GLU	-1	-0.829	-0.912	30.820	10.184	10.184	0.000	0.000	0.000	0.000
153	A	537	ASP	-1	-0.875	-0.925	25.629	12.393	12.393	0.000	0.000	0.000	0.000
154	A	538	PHE	0	-0.075	-0.043	25.552	0.461	0.461	0.000	0.000	0.000	0.000
155	A	539	ILE	0	0.008	0.024	28.090	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	540	THR	0	0.051	0.030	24.904	-0.203	-0.203	0.000	0.000	0.000	0.000
157	A	541	LYS	1	0.978	0.965	26.807	-12.034	-12.034	0.000	0.000	0.000	0.000
158	A	542	ASP	-1	-0.842	-0.914	26.625	11.455	11.455	0.000	0.000	0.000	0.000
159	A	543	GLU	-1	-0.696	-0.815	28.869	9.864	9.864	0.000	0.000	0.000	0.000
160	A	544	VAL	0	0.001	-0.006	30.761	-0.369	-0.369	0.000	0.000	0.000	0.000
161	A	545	LYS	1	0.848	0.911	29.248	-11.115	-11.115	0.000	0.000	0.000	0.000
162	A	546	SER	0	0.016	0.016	31.917	-0.280	-0.280	0.000	0.000	0.000	0.000
163	A	547	LEU	0	-0.007	0.000	33.930	-0.236	-0.236	0.000	0.000	0.000	0.000
164	A	548	LEU	0	0.016	0.011	36.586	-0.261	-0.261	0.000	0.000	0.000	0.000
165	A	549	GLU	-1	-0.836	-0.902	35.273	8.789	8.789	0.000	0.000	0.000	0.000
166	A	550	ARG	1	0.747	0.842	33.043	-9.612	-9.612	0.000	0.000	0.000	0.000
167	A	551	LEU	0	0.033	0.028	39.273	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	552	ALA	0	-0.024	-0.031	41.506	-0.205	-0.205	0.000	0.000	0.000	0.000
169	A	553	LYS	1	0.739	0.842	38.433	-8.426	-8.426	0.000	0.000	0.000	0.000
170	A	554	ASP	-1	-0.922	-0.958	44.323	6.912	6.912	0.000	0.000	0.000	0.000
171	A	555	TYR	0	0.027	0.025	46.410	-0.219	-0.219	0.000	0.000	0.000	0.000
172	A	556	PRO	0	0.002	-0.002	45.830	0.072	0.072	0.000	0.000	0.000	0.000
173	A	557	THR	0	0.002	-0.008	46.732	0.086	0.086	0.000	0.000	0.000	0.000
174	A	558	ILE	0	0.049	0.035	46.556	0.035	0.035	0.000	0.000	0.000	0.000
175	A	559	VAL	0	0.008	0.008	42.400	0.100	0.100	0.000	0.000	0.000	0.000
176	A	560	GLU	-1	-0.848	-0.912	43.495	7.460	7.460	0.000	0.000	0.000	0.000
177	A	561	GLU	-1	-0.834	-0.907	45.480	6.469	6.469	0.000	0.000	0.000	0.000
178	A	562	SER	0	0.009	-0.003	42.876	0.020	0.020	0.000	0.000	0.000	0.000
179	A	563	LYS	1	0.763	0.880	41.043	-7.386	-7.386	0.000	0.000	0.000	0.000
180	A	564	LYS	1	0.761	0.871	42.534	-6.420	-6.420	0.000	0.000	0.000	0.000
181	A	565	ILE	0	-0.029	0.001	41.699	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	566	PRO	0	0.023	0.016	39.269	0.222	0.222	0.000	0.000	0.000	0.000
183	A	567	THR	0	0.046	0.002	35.116	0.055	0.055	0.000	0.000	0.000	0.000
184	A	568	GLY	0	-0.049	-0.024	34.486	0.168	0.168	0.000	0.000	0.000	0.000
185	A	569	ALA	0	0.041	0.026	35.461	0.105	0.105	0.000	0.000	0.000	0.000
186	A	570	ILE	0	0.054	0.031	38.036	0.027	0.027	0.000	0.000	0.000	0.000
187	A	571	ARG	1	0.847	0.914	27.974	-10.944	-10.944	0.000	0.000	0.000	0.000
188	A	572	SER	0	0.029	0.007	35.101	0.127	0.127	0.000	0.000	0.000	0.000
189	A	573	VAL	0	0.009	0.009	36.025	0.006	0.006	0.000	0.000	0.000	0.000
190	A	574	LEU	0	-0.015	-0.010	35.925	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	575	GLN	0	-0.052	-0.037	29.657	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	576	ALA	0	0.023	0.017	34.892	0.053	0.053	0.000	0.000	0.000	0.000
193	A	577	LEU	0	0.002	0.004	37.813	-0.124	-0.124	0.000	0.000	0.000	0.000
194	A	578	LEU	0	-0.002	-0.010	34.269	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	579	HIS	1	0.749	0.861	33.888	-9.333	-9.333	0.000	0.000	0.000	0.000
196	A	580	GLU	-1	-0.826	-0.875	36.008	7.765	7.765	0.000	0.000	0.000	0.000
197	A	581	LYS	1	0.861	0.923	37.181	-8.778	-8.778	0.000	0.000	0.000	0.000
198	A	582	ILE	0	0.010	0.009	39.070	-0.217	-0.217	0.000	0.000	0.000	0.000
199	A	583	PRO	0	-0.081	-0.039	39.826	0.172	0.172	0.000	0.000	0.000	0.000
200	A	584	ILE	0	0.020	0.005	35.920	-0.154	-0.154	0.000	0.000	0.000	0.000
201	A	585	LYS	1	0.833	0.909	40.373	-7.611	-7.611	0.000	0.000	0.000	0.000
202	A	586	ASP	-1	-0.861	-0.899	41.810	6.836	6.836	0.000	0.000	0.000	0.000
203	A	587	MET	0	0.034	0.002	39.341	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	588	LEU	0	0.010	0.035	43.225	0.008	0.008	0.000	0.000	0.000	0.000
205	A	589	THR	0	0.049	0.007	46.691	-0.099	-0.099	0.000	0.000	0.000	0.000
206	A	590	ILE	0	-0.034	-0.007	41.515	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	591	LEU	0	-0.018	-0.021	41.187	0.029	0.029	0.000	0.000	0.000	0.000
208	A	592	GLU	-1	-0.889	-0.936	44.939	6.366	6.366	0.000	0.000	0.000	0.000
209	A	593	THR	0	-0.040	-0.024	47.447	-0.146	-0.146	0.000	0.000	0.000	0.000
210	A	594	ILE	0	-0.016	-0.016	41.890	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	595	THR	0	-0.031	-0.037	46.155	0.019	0.019	0.000	0.000	0.000	0.000
212	A	596	ASP	-1	-0.848	-0.898	47.680	6.166	6.166	0.000	0.000	0.000	0.000
213	A	597	ILE	0	-0.024	-0.031	49.235	-0.066	-0.066	0.000	0.000	0.000	0.000
214	A	598	ALA	0	-0.013	0.001	45.306	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	599	PRO	0	-0.017	-0.020	47.292	0.020	0.020	0.000	0.000	0.000	0.000
216	A	600	LEU	0	-0.032	-0.013	49.317	-0.061	-0.061	0.000	0.000	0.000	0.000
217	A	601	VAL	0	-0.013	0.007	47.314	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	602	GLN	0	-0.009	-0.006	46.444	0.082	0.082	0.000	0.000	0.000	0.000
219	A	603	ASN	0	-0.043	-0.038	42.561	0.158	0.158	0.000	0.000	0.000	0.000
220	A	604	ASP	-1	-0.769	-0.844	42.658	7.516	7.516	0.000	0.000	0.000	0.000
221	A	605	VAL	0	0.040	0.002	38.865	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	606	ASN	0	-0.038	0.001	42.152	0.146	0.146	0.000	0.000	0.000	0.000
223	A	607	ILE	0	0.009	-0.003	44.197	-0.104	-0.104	0.000	0.000	0.000	0.000
224	A	608	LEU	0	-0.022	-0.008	43.484	-0.081	-0.081	0.000	0.000	0.000	0.000
225	A	609	THR	0	-0.005	-0.007	42.009	0.021	0.021	0.000	0.000	0.000	0.000
226	A	610	GLU	-1	-0.778	-0.866	44.142	7.097	7.097	0.000	0.000	0.000	0.000
227	A	611	GLN	0	-0.028	-0.013	47.516	-0.174	-0.174	0.000	0.000	0.000	0.000
228	A	612	VAL	0	-0.008	-0.012	44.098	-0.089	-0.089	0.000	0.000	0.000	0.000
229	A	613	ARG	1	0.837	0.885	43.251	-7.379	-7.379	0.000	0.000	0.000	0.000
230	A	614	ALA	0	-0.020	0.000	47.357	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	615	ARG	1	0.818	0.915	49.968	-6.474	-6.474	0.000	0.000	0.000	0.000
232	A	616	LEU	0	-0.007	-0.001	45.089	0.003	0.003	0.000	0.000	0.000	0.000
233	A	617	SER	0	0.072	0.047	49.057	0.101	0.101	0.000	0.000	0.000	0.000
234	A	618	ARG	1	0.986	0.995	50.365	-6.328	-6.328	0.000	0.000	0.000	0.000
235	A	619	VAL	0	-0.034	-0.021	45.181	0.026	0.026	0.000	0.000	0.000	0.000
236	A	620	ILE	0	0.034	0.017	45.897	0.136	0.136	0.000	0.000	0.000	0.000
237	A	621	THR	0	0.026	0.013	47.404	0.024	0.024	0.000	0.000	0.000	0.000
238	A	622	ASN	0	-0.075	-0.050	48.443	-0.054	-0.054	0.000	0.000	0.000	0.000
239	A	623	ALA	0	-0.067	-0.015	43.461	0.046	0.046	0.000	0.000	0.000	0.000
240	A	624	PHE	0	0.013	-0.003	42.249	0.161	0.161	0.000	0.000	0.000	0.000
241	A	625	LYS	1	0.797	0.910	46.679	-6.395	-6.395	0.000	0.000	0.000	0.000
242	A	626	SER	0	0.006	-0.005	47.835	0.145	0.145	0.000	0.000	0.000	0.000
243	A	627	GLU	-1	-0.910	-0.965	47.832	6.598	6.598	0.000	0.000	0.000	0.000
244	A	628	ASP	-1	-0.784	-0.870	49.558	6.032	6.032	0.000	0.000	0.000	0.000
245	A	629	GLY	0	-0.021	-0.008	52.106	-0.138	-0.138	0.000	0.000	0.000	0.000
246	A	630	ARG	1	0.761	0.864	53.411	-5.865	-5.865	0.000	0.000	0.000	0.000
247	A	631	LEU	0	0.011	0.034	49.862	0.127	0.127	0.000	0.000	0.000	0.000
248	A	632	LYS	1	0.793	0.871	51.031	-6.322	-6.322	0.000	0.000	0.000	0.000
249	A	633	PHE	0	-0.019	-0.007	50.636	0.128	0.128	0.000	0.000	0.000	0.000
250	A	634	LEU	0	0.006	0.020	50.158	-0.128	-0.128	0.000	0.000	0.000	0.000
251	A	635	THR	0	0.015	-0.002	53.038	0.055	0.055	0.000	0.000	0.000	0.000
252	A	636	PHE	0	0.027	0.028	50.216	0.005	0.005	0.000	0.000	0.000	0.000
253	A	637	SER	0	0.036	0.025	56.134	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	638	THR	0	0.071	0.027	59.272	0.031	0.031	0.000	0.000	0.000	0.000
255	A	639	ASP	-1	-0.912	-0.942	61.176	5.167	5.167	0.000	0.000	0.000	0.000
256	A	640	SER	0	0.002	-0.017	56.546	0.065	0.065	0.000	0.000	0.000	0.000
257	A	641	GLU	-1	-0.917	-0.965	56.636	5.740	5.740	0.000	0.000	0.000	0.000
258	A	642	GLN	0	-0.008	-0.017	57.564	0.033	0.033	0.000	0.000	0.000	0.000
259	A	643	PHE	0	-0.024	-0.010	54.393	0.025	0.025	0.000	0.000	0.000	0.000
260	A	644	LEU	0	0.017	-0.005	51.858	0.066	0.066	0.000	0.000	0.000	0.000
261	A	645	LEU	0	0.002	-0.001	54.667	0.087	0.087	0.000	0.000	0.000	0.000
262	A	646	ASN	0	-0.058	-0.015	56.731	0.033	0.033	0.000	0.000	0.000	0.000
263	A	647	LYS	1	0.827	0.915	53.675	-5.914	-5.914	0.000	0.000	0.000	0.000
264	A	648	LEU	0	0.009	0.031	51.077	0.153	0.153	0.000	0.000	0.000	0.000
265	A	649	ARG	1	0.804	0.889	51.389	-6.082	-6.082	0.000	0.000	0.000	0.000
266	A	650	GLU	-1	-0.787	-0.876	50.446	6.557	6.557	0.000	0.000	0.000	0.000
267	A	651	ASN	0	-0.044	-0.023	47.885	-0.080	-0.080	0.000	0.000	0.000	0.000
268	A	652	GLY	0	0.009	0.001	47.615	0.172	0.172	0.000	0.000	0.000	0.000
269	A	653	THR	0	-0.031	-0.038	45.820	-0.117	-0.117	0.000	0.000	0.000	0.000
270	A	654	SER	0	-0.023	-0.003	43.853	0.073	0.073	0.000	0.000	0.000	0.000
271	A	655	LYS	1	0.852	0.910	46.302	-6.525	-6.525	0.000	0.000	0.000	0.000
272	A	656	SER	0	-0.022	-0.014	46.212	0.160	0.160	0.000	0.000	0.000	0.000
273	A	657	LEU	0	0.022	0.005	47.740	-0.163	-0.163	0.000	0.000	0.000	0.000
274	A	658	LEU	0	-0.031	-0.008	48.629	0.122	0.122	0.000	0.000	0.000	0.000
275	A	659	LEU	0	-0.009	-0.011	49.081	-0.147	-0.147	0.000	0.000	0.000	0.000
276	A	660	ASN	0	-0.005	0.005	49.740	0.170	0.170	0.000	0.000	0.000	0.000
277	A	661	VAL	0	0.061	0.011	47.771	0.040	0.040	0.000	0.000	0.000	0.000
278	A	662	GLY	0	0.041	0.028	49.941	0.054	0.054	0.000	0.000	0.000	0.000
279	A	663	GLU	-1	-0.809	-0.912	52.778	5.960	5.960	0.000	0.000	0.000	0.000
280	A	664	LEU	0	-0.004	0.004	44.841	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	665	GLN	0	-0.034	-0.031	48.388	0.179	0.179	0.000	0.000	0.000	0.000
282	A	666	LYS	1	0.853	0.925	49.868	-5.972	-5.972	0.000	0.000	0.000	0.000
283	A	667	LEU	0	-0.020	-0.008	48.509	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	668	ILE	0	0.027	0.000	44.372	0.038	0.038	0.000	0.000	0.000	0.000
285	A	669	GLU	-1	-0.812	-0.860	47.893	6.340	6.340	0.000	0.000	0.000	0.000
286	A	670	GLY	0	0.046	0.028	49.963	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	671	VAL	0	-0.024	-0.021	47.021	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	672	SER	0	-0.030	-0.029	45.733	0.018	0.018	0.000	0.000	0.000	0.000
289	A	673	GLU	-1	-0.923	-0.958	47.213	6.313	6.313	0.000	0.000	0.000	0.000
290	A	674	GLU	-1	-0.851	-0.921	50.149	5.960	5.960	0.000	0.000	0.000	0.000
291	A	675	ALA	0	-0.002	-0.016	46.012	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	676	MET	0	-0.018	-0.007	46.792	0.053	0.053	0.000	0.000	0.000	0.000
293	A	677	LYS	1	0.838	0.903	47.782	-6.028	-6.028	0.000	0.000	0.000	0.000
294	A	678	VAL	0	-0.051	-0.022	48.333	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	679	LEU	0	0.041	0.019	43.287	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	680	GLN	0	-0.019	-0.009	46.942	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	681	LYS	1	0.873	0.950	49.180	-6.072	-6.072	0.000	0.000	0.000	0.000
298	A	682	GLY	0	0.014	0.012	47.457	-0.071	-0.071	0.000	0.000	0.000	0.000
299	A	683	ILE	0	-0.066	-0.029	47.873	0.017	0.017	0.000	0.000	0.000	0.000
300	A	684	ALA	0	0.047	0.022	42.850	0.059	0.059	0.000	0.000	0.000	0.000
301	A	685	PRO	0	-0.015	-0.011	41.918	0.037	0.037	0.000	0.000	0.000	0.000
302	A	686	VAL	0	0.032	0.022	43.774	-0.186	-0.186	0.000	0.000	0.000	0.000
303	A	687	ILE	0	0.001	0.004	45.578	0.122	0.122	0.000	0.000	0.000	0.000
304	A	688	LEU	0	-0.018	-0.006	47.599	-0.187	-0.187	0.000	0.000	0.000	0.000
305	A	689	ILE	0	0.002	0.006	49.518	0.088	0.088	0.000	0.000	0.000	0.000
306	A	690	VAL	0	-0.018	-0.010	50.636	-0.101	-0.101	0.000	0.000	0.000	0.000
307	A	691	GLU	-1	-0.799	-0.906	53.445	5.767	5.767	0.000	0.000	0.000	0.000
308	A	692	PRO	0	0.008	-0.020	52.371	0.122	0.122	0.000	0.000	0.000	0.000
309	A	693	ASN	0	-0.064	-0.039	51.410	0.211	0.211	0.000	0.000	0.000	0.000
310	A	694	LEU	0	0.012	0.002	51.327	0.074	0.074	0.000	0.000	0.000	0.000
311	A	695	ARG	1	0.652	0.788	43.644	-7.182	-7.182	0.000	0.000	0.000	0.000
312	A	696	LYS	1	0.955	0.962	40.583	-7.868	-7.868	0.000	0.000	0.000	0.000
313	A	697	ALA	0	0.001	0.012	44.675	0.157	0.157	0.000	0.000	0.000	0.000
314	A	698	LEU	0	0.009	0.003	45.889	0.097	0.097	0.000	0.000	0.000	0.000
315	A	699	SER	0	-0.030	-0.034	42.400	0.176	0.176	0.000	0.000	0.000	0.000
316	A	700	ASN	0	0.042	0.020	40.932	0.247	0.247	0.000	0.000	0.000	0.000
317	A	701	GLN	0	-0.005	0.000	41.126	0.294	0.294	0.000	0.000	0.000	0.000
318	A	702	MET	0	0.000	0.001	42.606	0.051	0.051	0.000	0.000	0.000	0.000
319	A	703	GLU	-1	-0.827	-0.885	36.175	9.128	9.128	0.000	0.000	0.000	0.000
320	A	704	GLN	0	-0.089	-0.047	37.430	0.296	0.296	0.000	0.000	0.000	0.000
321	A	705	ALA	0	-0.027	-0.005	38.916	0.070	0.070	0.000	0.000	0.000	0.000
322	A	706	ARG	1	0.876	0.940	32.263	-9.679	-9.679	0.000	0.000	0.000	0.000
323	A	707	ILE	0	0.003	0.007	38.378	0.009	0.009	0.000	0.000	0.000	0.000
324	A	708	ASP	-1	-0.879	-0.938	38.315	8.584	8.584	0.000	0.000	0.000	0.000
325	A	709	VAL	0	-0.018	-0.007	40.266	-0.178	-0.178	0.000	0.000	0.000	0.000
326	A	710	VAL	0	-0.020	-0.004	42.043	0.180	0.180	0.000	0.000	0.000	0.000
327	A	711	VAL	0	-0.006	0.004	44.017	-0.199	-0.199	0.000	0.000	0.000	0.000
328	A	712	LEU	0	0.008	-0.005	46.233	0.101	0.101	0.000	0.000	0.000	0.000
329	A	713	SER	0	0.018	0.007	48.816	-0.156	-0.156	0.000	0.000	0.000	0.000
330	A	714	HIS	0	0.074	0.015	51.611	0.000	0.000	0.000	0.000	0.000	0.000
331	A	715	ALA	0	-0.054	-0.021	53.118	-0.066	-0.066	0.000	0.000	0.000	0.000
332	A	716	GLU	-1	-0.763	-0.857	48.343	6.918	6.918	0.000	0.000	0.000	0.000
333	A	717	LEU	0	-0.035	-0.008	51.629	0.086	0.086	0.000	0.000	0.000	0.000
334	A	718	ASP	-1	-0.817	-0.923	53.766	5.859	5.859	0.000	0.000	0.000	0.000
335	A	719	PRO	0	-0.009	-0.006	55.495	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	720	ASN	0	-0.081	-0.047	57.501	-0.177	-0.177	0.000	0.000	0.000	0.000
337	A	721	SER	0	-0.039	-0.003	54.768	0.056	0.056	0.000	0.000	0.000	0.000
338	A	722	ASN	0	-0.014	0.003	56.590	-0.150	-0.150	0.000	0.000	0.000	0.000
339	A	723	PHE	0	0.017	-0.003	53.745	0.132	0.132	0.000	0.000	0.000	0.000
340	A	724	GLU	-1	-0.822	-0.907	55.694	5.732	5.732	0.000	0.000	0.000	0.000
341	A	725	ALA	0	0.008	0.011	55.509	0.117	0.117	0.000	0.000	0.000	0.000
342	A	726	LEU	0	-0.007	-0.014	51.735	-0.067	-0.067	0.000	0.000	0.000	0.000
343	A	727	GLY	0	0.012	0.002	55.785	-0.043	-0.043	0.000	0.000	0.000	0.000
344	A	728	THR	0	-0.054	-0.030	56.316	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	729	ILE	0	0.013	-0.003	51.221	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	730	HIS	0	-0.010	-0.008	55.449	-0.083	-0.083	0.000	0.000	0.000	0.000
347	A	731	ILE	0	-0.007	0.002	53.358	0.067	0.067	0.000	0.000	0.000	0.000
348	A	732	ASN	0	-0.016	-0.002	56.169	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:385:GLU)