FMO DATABASE

FMODB ID: QN13Y

Calculation Name: 4B8C-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B8C

Chain ID: D

ChEMBL ID:

UniProt ID: P31384

Base Structure: X-ray

Registration Date: 2023-09-26

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4830613.773157
FMO2-HF: Nuclear repulsion	4700813.116784
FMO2-HF: Total energy	-129800.656373
FMO2-MP2: Total energy	-130179.696472

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(D:134:VAL)

Summations of interaction energy for fragment #1(D:134:VAL)

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.
-4.048	0.555	0.484	-1.948	-3.137	-0.002

Interaction energy analysis for fragmet #1(D:134:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.007

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	D	136	ALA	0	-0.001	-0.002	3.160	-3.316	-1.071	0.003	-1.035	-1.212	0.003
4	D	137	SER	0	-0.002	-0.001	2.898	-1.941	-0.635	0.328	-0.618	-1.016	-0.005
5	D	138	ASN	0	-0.005	-0.001	2.568	0.009	0.954	0.154	-0.289	-0.810	0.000
6	D	139	PRO	0	0.062	0.035	5.345	0.267	0.374	-0.001	-0.006	-0.099	0.000
7	D	140	LEU	0	-0.026	-0.010	7.507	0.160	0.160	0.000	0.000	0.000	0.000
8	D	141	LEU	0	-0.034	-0.012	6.976	0.105	0.105	0.000	0.000	0.000	0.000
9	D	142	HIS	1	0.848	0.902	7.327	0.201	0.201	0.000	0.000	0.000	0.000
10	D	143	PRO	0	0.014	0.007	11.230	-0.082	-0.082	0.000	0.000	0.000	0.000
11	D	145	HIS	0	-0.022	-0.020	13.015	0.010	0.010	0.000	0.000	0.000	0.000
12	D	146	LEU	0	-0.025	-0.010	8.105	0.006	0.006	0.000	0.000	0.000	0.000
13	D	147	ASP	-1	-0.881	-0.947	12.112	-0.399	-0.399	0.000	0.000	0.000	0.000
14	D	148	ASP	-1	-0.992	-0.974	14.527	-0.133	-0.133	0.000	0.000	0.000	0.000
15	D	149	PRO	0	0.038	0.015	16.227	0.014	0.014	0.000	0.000	0.000	0.000
16	D	150	SER	0	-0.040	-0.031	16.900	0.006	0.006	0.000	0.000	0.000	0.000
17	D	151	LEU	0	0.070	0.043	18.212	0.015	0.015	0.000	0.000	0.000	0.000
18	D	152	LEU	0	-0.025	-0.019	16.527	0.019	0.019	0.000	0.000	0.000	0.000
19	D	153	ASN	0	0.033	0.020	20.630	0.009	0.009	0.000	0.000	0.000	0.000
20	D	154	ASN	0	0.036	0.005	23.049	0.021	0.021	0.000	0.000	0.000	0.000
21	D	155	PRO	0	0.011	-0.012	23.659	0.000	0.000	0.000	0.000	0.000	0.000
22	D	156	ILE	0	0.049	0.032	23.521	0.008	0.008	0.000	0.000	0.000	0.000
23	D	157	TRP	0	0.021	-0.009	14.639	0.015	0.015	0.000	0.000	0.000	0.000
24	D	158	LYS	1	0.876	0.969	19.240	0.034	0.034	0.000	0.000	0.000	0.000
25	D	159	LEU	0	-0.003	-0.004	20.339	0.010	0.010	0.000	0.000	0.000	0.000
26	D	160	GLN	0	-0.032	-0.013	18.276	0.028	0.028	0.000	0.000	0.000	0.000
27	D	161	LEU	0	0.019	0.018	14.182	0.021	0.021	0.000	0.000	0.000	0.000
28	D	162	HIS	0	-0.074	-0.030	16.755	0.026	0.026	0.000	0.000	0.000	0.000
29	D	163	LEU	0	-0.015	-0.012	18.901	0.021	0.021	0.000	0.000	0.000	0.000
30	D	164	ALA	0	0.052	0.043	14.607	0.023	0.023	0.000	0.000	0.000	0.000
31	D	165	ALA	0	-0.025	-0.011	14.580	0.059	0.059	0.000	0.000	0.000	0.000
32	D	166	VAL	0	-0.033	-0.028	15.585	0.027	0.027	0.000	0.000	0.000	0.000
33	D	167	SER	0	-0.022	-0.024	16.399	0.004	0.004	0.000	0.000	0.000	0.000
34	D	168	ALA	0	-0.013	-0.011	12.142	0.023	0.023	0.000	0.000	0.000	0.000
35	D	169	GLN	0	-0.061	-0.012	14.110	0.034	0.034	0.000	0.000	0.000	0.000
36	D	170	SER	0	-0.066	-0.040	16.470	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	171	LEU	0	0.026	0.024	12.695	-0.010	-0.010	0.000	0.000	0.000	0.000
38	D	172	GLY	0	0.008	0.005	16.719	-0.022	-0.022	0.000	0.000	0.000	0.000
39	D	173	GLN	0	-0.016	-0.014	18.040	-0.042	-0.042	0.000	0.000	0.000	0.000
40	D	174	PRO	0	0.011	0.012	21.733	-0.004	-0.004	0.000	0.000	0.000	0.000
41	D	175	ASN	0	-0.032	-0.013	24.139	-0.015	-0.015	0.000	0.000	0.000	0.000
42	D	176	ILE	0	0.004	0.017	21.557	-0.022	-0.022	0.000	0.000	0.000	0.000
43	D	177	TYR	0	-0.004	-0.027	22.766	-0.028	-0.028	0.000	0.000	0.000	0.000
44	D	178	ALA	0	0.063	0.025	27.308	-0.015	-0.015	0.000	0.000	0.000	0.000
45	D	179	ARG	1	0.920	0.961	25.021	-0.175	-0.175	0.000	0.000	0.000	0.000
46	D	180	GLN	0	0.027	0.010	23.668	-0.016	-0.016	0.000	0.000	0.000	0.000
47	D	181	ASN	0	-0.004	-0.008	28.966	-0.008	-0.008	0.000	0.000	0.000	0.000
48	D	182	ALA	0	0.003	0.015	31.977	-0.007	-0.007	0.000	0.000	0.000	0.000
49	D	183	MET	0	-0.014	-0.013	27.947	-0.006	-0.006	0.000	0.000	0.000	0.000
50	D	184	LYS	1	0.850	0.918	29.872	-0.083	-0.083	0.000	0.000	0.000	0.000
51	D	185	LYS	1	0.950	0.989	34.058	-0.067	-0.067	0.000	0.000	0.000	0.000
52	D	186	TYR	0	-0.085	-0.037	35.845	-0.003	-0.003	0.000	0.000	0.000	0.000
53	D	187	LEU	0	0.016	0.017	33.747	-0.004	-0.004	0.000	0.000	0.000	0.000
54	D	242	CYS	0	0.003	0.001	24.632	-0.001	-0.001	0.000	0.000	0.000	0.000
55	D	243	THR	0	0.033	0.013	25.478	-0.010	-0.010	0.000	0.000	0.000	0.000
56	D	244	LYS	1	0.860	0.910	25.721	-0.103	-0.103	0.000	0.000	0.000	0.000
57	D	245	GLN	0	0.086	0.060	19.735	-0.012	-0.012	0.000	0.000	0.000	0.000
58	D	246	ALA	0	0.037	0.018	24.158	-0.009	-0.009	0.000	0.000	0.000	0.000
59	D	247	LEU	0	-0.020	-0.029	27.389	-0.008	-0.008	0.000	0.000	0.000	0.000
60	D	248	MET	0	-0.006	0.015	23.827	-0.007	-0.007	0.000	0.000	0.000	0.000
61	D	249	GLH	0	0.064	0.043	24.448	-0.004	-0.004	0.000	0.000	0.000	0.000
62	D	250	MET	0	-0.039	-0.014	26.481	-0.007	-0.007	0.000	0.000	0.000	0.000
63	D	251	ALA	0	0.029	0.013	28.666	-0.006	-0.006	0.000	0.000	0.000	0.000
64	D	252	ASP	-1	-0.758	-0.877	24.539	0.039	0.039	0.000	0.000	0.000	0.000
65	D	253	THR	0	-0.010	-0.021	27.852	-0.007	-0.007	0.000	0.000	0.000	0.000
66	D	254	LEU	0	0.003	-0.012	29.849	-0.006	-0.006	0.000	0.000	0.000	0.000
67	D	255	THR	0	-0.135	-0.064	29.439	-0.005	-0.005	0.000	0.000	0.000	0.000
68	D	256	ASP	-1	-0.822	-0.924	27.969	-0.004	-0.004	0.000	0.000	0.000	0.000
69	D	257	SER	0	-0.061	-0.013	31.190	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	258	LYS	1	0.935	0.959	34.417	-0.007	-0.007	0.000	0.000	0.000	0.000
71	D	259	THR	0	-0.070	-0.049	32.568	-0.002	-0.002	0.000	0.000	0.000	0.000
72	D	260	ALA	0	0.026	0.039	34.449	-0.003	-0.003	0.000	0.000	0.000	0.000
73	D	261	LYS	1	0.867	0.940	36.148	-0.006	-0.006	0.000	0.000	0.000	0.000
74	D	332	ASP	-1	-0.986	-1.011	52.492	0.037	0.037	0.000	0.000	0.000	0.000
75	D	333	ASP	-1	-0.879	-0.941	45.557	0.053	0.053	0.000	0.000	0.000	0.000
76	D	334	GLN	0	-0.083	-0.044	44.017	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	335	LEU	0	-0.002	-0.007	43.128	0.004	0.004	0.000	0.000	0.000	0.000
78	D	336	TRP	0	-0.026	-0.001	35.327	0.003	0.003	0.000	0.000	0.000	0.000
79	D	337	HIS	0	0.048	0.032	37.229	-0.001	-0.001	0.000	0.000	0.000	0.000
80	D	338	ALA	0	-0.030	-0.022	32.065	0.002	0.002	0.000	0.000	0.000	0.000
81	D	339	LEU	0	0.057	0.019	30.854	0.000	0.000	0.000	0.000	0.000	0.000
82	D	340	ASP	-1	-0.797	-0.875	26.473	0.167	0.167	0.000	0.000	0.000	0.000
83	D	341	LEU	0	0.042	0.017	25.836	-0.002	-0.002	0.000	0.000	0.000	0.000
84	D	342	SER	0	-0.019	-0.024	22.306	0.018	0.018	0.000	0.000	0.000	0.000
85	D	343	ASN	0	-0.077	-0.055	18.774	0.022	0.022	0.000	0.000	0.000	0.000
86	D	344	LEU	0	-0.021	0.004	20.807	0.001	0.001	0.000	0.000	0.000	0.000
87	D	345	GLN	0	-0.065	-0.031	16.950	-0.029	-0.029	0.000	0.000	0.000	0.000
88	D	346	ILE	0	0.016	0.031	19.941	-0.006	-0.006	0.000	0.000	0.000	0.000
89	D	347	PHE	0	0.047	0.002	19.959	0.017	0.017	0.000	0.000	0.000	0.000
90	D	348	ASN	0	-0.053	-0.031	21.340	-0.024	-0.024	0.000	0.000	0.000	0.000
91	D	349	ILE	0	0.041	0.020	24.724	0.003	0.003	0.000	0.000	0.000	0.000
92	D	350	SER	0	0.048	0.045	27.666	-0.011	-0.011	0.000	0.000	0.000	0.000
93	D	351	ALA	0	0.100	0.025	31.378	0.001	0.001	0.000	0.000	0.000	0.000
94	D	352	ASN	0	-0.048	-0.047	32.923	-0.008	-0.008	0.000	0.000	0.000	0.000
95	D	353	ILE	0	0.008	0.014	28.998	-0.004	-0.004	0.000	0.000	0.000	0.000
96	D	354	PHE	0	0.039	0.008	28.414	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	355	LYS	1	0.918	0.974	34.306	-0.070	-0.070	0.000	0.000	0.000	0.000
98	D	356	TYR	0	-0.046	-0.005	36.044	-0.003	-0.003	0.000	0.000	0.000	0.000
99	D	357	ASP	-1	-0.800	-0.916	36.535	0.059	0.059	0.000	0.000	0.000	0.000
100	D	358	PHE	0	-0.030	-0.002	38.651	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	359	LEU	0	-0.038	-0.010	33.198	0.002	0.002	0.000	0.000	0.000	0.000
102	D	360	THR	0	0.044	0.017	35.235	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	361	ARG	1	0.794	0.882	30.886	-0.070	-0.070	0.000	0.000	0.000	0.000
104	D	362	LEU	0	0.054	0.032	28.096	0.004	0.004	0.000	0.000	0.000	0.000
105	D	363	TYR	0	-0.004	-0.014	25.115	-0.003	-0.003	0.000	0.000	0.000	0.000
106	D	364	LEU	0	0.052	0.019	23.546	0.001	0.001	0.000	0.000	0.000	0.000
107	D	365	ASN	0	0.016	0.028	19.392	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	366	GLY	0	0.064	0.034	16.969	-0.010	-0.010	0.000	0.000	0.000	0.000
109	D	367	ASN	0	-0.093	-0.042	18.024	0.030	0.030	0.000	0.000	0.000	0.000
110	D	368	SER	0	0.013	-0.036	16.511	0.075	0.075	0.000	0.000	0.000	0.000
111	D	369	LEU	0	-0.028	0.001	17.544	-0.007	-0.007	0.000	0.000	0.000	0.000
112	D	370	THR	0	0.040	0.005	17.137	0.019	0.019	0.000	0.000	0.000	0.000
113	D	371	GLU	-1	-0.969	-0.978	18.780	0.105	0.105	0.000	0.000	0.000	0.000
114	D	372	LEU	0	-0.035	-0.029	21.851	0.012	0.012	0.000	0.000	0.000	0.000
115	D	373	PRO	0	0.066	0.029	24.633	-0.009	-0.009	0.000	0.000	0.000	0.000
116	D	374	ALA	0	0.139	0.073	28.170	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	375	GLU	-1	-0.957	-0.974	30.356	0.073	0.073	0.000	0.000	0.000	0.000
118	D	376	ILE	0	0.011	0.003	28.318	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	377	LYS	1	0.820	0.897	31.269	-0.063	-0.063	0.000	0.000	0.000	0.000
120	D	378	ASN	0	-0.047	-0.024	33.735	-0.008	-0.008	0.000	0.000	0.000	0.000
121	D	379	LEU	0	-0.051	-0.016	31.334	0.000	0.000	0.000	0.000	0.000	0.000
122	D	380	SER	0	0.043	0.018	35.083	0.001	0.001	0.000	0.000	0.000	0.000
123	D	381	ASN	0	-0.025	-0.001	36.763	-0.005	-0.005	0.000	0.000	0.000	0.000
124	D	382	LEU	0	-0.020	-0.001	29.802	0.001	0.001	0.000	0.000	0.000	0.000
125	D	383	ARG	1	0.811	0.890	32.934	-0.054	-0.054	0.000	0.000	0.000	0.000
126	D	384	VAL	0	-0.090	-0.038	28.067	-0.002	-0.002	0.000	0.000	0.000	0.000
127	D	385	LEU	0	0.108	0.061	25.243	0.001	0.001	0.000	0.000	0.000	0.000
128	D	386	ASP	-1	-0.788	-0.863	21.031	0.198	0.198	0.000	0.000	0.000	0.000
129	D	387	LEU	0	0.028	0.002	20.479	0.006	0.006	0.000	0.000	0.000	0.000
130	D	388	SER	0	-0.021	-0.020	17.077	0.023	0.023	0.000	0.000	0.000	0.000
131	D	389	HIS	0	-0.038	-0.037	12.513	-0.090	-0.090	0.000	0.000	0.000	0.000
132	D	390	ASN	0	-0.075	-0.001	15.082	0.054	0.054	0.000	0.000	0.000	0.000
133	D	391	ARG	1	0.849	0.907	12.717	-0.514	-0.514	0.000	0.000	0.000	0.000
134	D	392	LEU	0	-0.023	0.008	14.627	-0.023	-0.023	0.000	0.000	0.000	0.000
135	D	393	THR	0	0.059	0.021	15.475	0.003	0.003	0.000	0.000	0.000	0.000
136	D	394	SER	0	-0.013	-0.014	16.586	-0.031	-0.031	0.000	0.000	0.000	0.000
137	D	395	LEU	0	-0.015	-0.004	19.568	0.014	0.014	0.000	0.000	0.000	0.000
138	D	396	PRO	0	0.018	0.023	22.498	-0.009	-0.009	0.000	0.000	0.000	0.000
139	D	397	ALA	0	0.136	0.053	26.057	-0.004	-0.004	0.000	0.000	0.000	0.000
140	D	398	GLU	-1	-0.797	-0.890	29.005	0.065	0.065	0.000	0.000	0.000	0.000
141	D	399	LEU	0	0.008	-0.026	25.503	0.002	0.002	0.000	0.000	0.000	0.000
142	D	400	GLY	0	-0.047	-0.036	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	401	SER	0	0.024	0.020	31.875	-0.005	-0.005	0.000	0.000	0.000	0.000
144	D	402	CYS	0	-0.073	-0.019	31.458	0.000	0.000	0.000	0.000	0.000	0.000
145	D	403	PHE	0	0.035	-0.007	33.560	0.001	0.001	0.000	0.000	0.000	0.000
146	D	404	GLN	0	-0.004	0.017	35.116	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	405	LEU	0	-0.025	0.004	28.839	0.001	0.001	0.000	0.000	0.000	0.000
148	D	406	LYS	1	0.903	0.965	32.080	-0.053	-0.053	0.000	0.000	0.000	0.000
149	D	407	TYR	0	-0.037	-0.036	26.963	-0.003	-0.003	0.000	0.000	0.000	0.000
150	D	408	PHE	0	0.035	0.014	23.443	0.005	0.005	0.000	0.000	0.000	0.000
151	D	409	TYR	0	-0.024	-0.017	20.733	-0.013	-0.013	0.000	0.000	0.000	0.000
152	D	410	PHE	0	0.022	0.021	17.669	0.009	0.009	0.000	0.000	0.000	0.000
153	D	411	PHE	0	0.090	0.051	15.052	-0.019	-0.019	0.000	0.000	0.000	0.000
154	D	412	ASP	-1	-0.865	-0.922	9.982	0.928	0.928	0.000	0.000	0.000	0.000
155	D	413	ASN	0	-0.067	-0.028	11.147	0.084	0.084	0.000	0.000	0.000	0.000
156	D	414	MET	0	-0.015	-0.005	8.662	-0.012	-0.012	0.000	0.000	0.000	0.000
157	D	415	VAL	0	0.048	0.027	12.796	-0.011	-0.011	0.000	0.000	0.000	0.000
158	D	416	THR	0	0.004	0.009	15.523	-0.013	-0.013	0.000	0.000	0.000	0.000
159	D	417	THR	0	-0.032	-0.053	17.348	-0.013	-0.013	0.000	0.000	0.000	0.000
160	D	418	LEU	0	-0.046	-0.020	21.128	0.015	0.015	0.000	0.000	0.000	0.000
161	D	419	PRO	0	0.010	0.001	23.686	-0.008	-0.008	0.000	0.000	0.000	0.000
162	D	420	TRP	0	0.023	0.028	26.628	-0.005	-0.005	0.000	0.000	0.000	0.000
163	D	421	GLU	-1	-0.774	-0.856	29.165	0.037	0.037	0.000	0.000	0.000	0.000
164	D	422	PHE	0	-0.038	-0.045	24.254	-0.005	-0.005	0.000	0.000	0.000	0.000
165	D	423	GLY	0	0.077	0.006	29.548	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	424	ASN	0	-0.062	-0.021	31.576	0.000	0.000	0.000	0.000	0.000	0.000
167	D	425	LEU	0	-0.040	-0.006	29.110	0.000	0.000	0.000	0.000	0.000	0.000
168	D	426	CYS	0	0.017	0.006	32.980	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	427	ASN	0	-0.027	-0.027	34.516	-0.003	-0.003	0.000	0.000	0.000	0.000
170	D	428	LEU	0	0.025	0.039	27.181	0.001	0.001	0.000	0.000	0.000	0.000
171	D	429	GLN	0	-0.066	-0.025	30.898	-0.002	-0.002	0.000	0.000	0.000	0.000
172	D	430	PHE	0	-0.009	-0.017	21.623	-0.005	-0.005	0.000	0.000	0.000	0.000
173	D	431	LEU	0	0.048	0.028	23.171	0.006	0.006	0.000	0.000	0.000	0.000
174	D	432	GLY	0	-0.031	-0.019	20.685	-0.011	-0.011	0.000	0.000	0.000	0.000
175	D	433	VAL	0	0.035	-0.004	18.674	0.013	0.013	0.000	0.000	0.000	0.000
176	D	434	GLU	-1	-0.836	-0.840	12.749	-0.001	-0.001	0.000	0.000	0.000	0.000
177	D	435	GLY	0	0.103	-0.009	13.072	0.035	0.035	0.000	0.000	0.000	0.000
178	D	436	ASN	0	-0.142	-0.060	11.982	0.087	0.087	0.000	0.000	0.000	0.000
179	D	437	PRO	0	0.039	0.026	10.782	-0.033	-0.033	0.000	0.000	0.000	0.000
180	D	438	LEU	0	0.016	-0.002	13.105	0.008	0.008	0.000	0.000	0.000	0.000
181	D	439	GLU	-1	-0.842	-0.905	16.369	-0.055	-0.055	0.000	0.000	0.000	0.000
182	D	440	LYS	1	0.838	0.913	14.171	0.230	0.230	0.000	0.000	0.000	0.000
183	D	441	GLN	0	-0.010	-0.006	19.028	0.000	0.000	0.000	0.000	0.000	0.000
184	D	442	PHE	0	0.104	0.036	21.301	0.003	0.003	0.000	0.000	0.000	0.000
185	D	443	LEU	0	0.006	0.003	16.481	0.003	0.003	0.000	0.000	0.000	0.000
186	D	444	LYS	1	0.961	0.987	21.068	0.092	0.092	0.000	0.000	0.000	0.000
187	D	445	ILE	0	-0.013	0.003	23.593	0.003	0.003	0.000	0.000	0.000	0.000
188	D	446	LEU	0	0.008	0.005	21.964	0.004	0.004	0.000	0.000	0.000	0.000
189	D	447	THR	0	-0.075	-0.044	21.617	0.000	0.000	0.000	0.000	0.000	0.000
190	D	448	GLU	-1	-0.903	-0.962	24.679	-0.049	-0.049	0.000	0.000	0.000	0.000
191	D	449	LYS	1	0.949	1.002	28.116	0.025	0.025	0.000	0.000	0.000	0.000
192	D	450	SER	0	-0.062	-0.036	27.528	0.009	0.009	0.000	0.000	0.000	0.000
193	D	451	VAL	0	0.062	0.041	26.462	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	452	THR	0	0.020	0.008	28.651	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	453	GLY	0	0.034	0.027	30.755	-0.001	-0.001	0.000	0.000	0.000	0.000
196	D	454	LEU	0	-0.022	-0.017	24.424	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	455	ILE	0	-0.004	0.003	28.809	0.001	0.001	0.000	0.000	0.000	0.000
198	D	456	PHE	0	-0.015	-0.030	30.671	0.001	0.001	0.000	0.000	0.000	0.000
199	D	457	TYR	0	-0.051	-0.004	27.085	0.000	0.000	0.000	0.000	0.000	0.000
200	D	458	LEU	0	-0.015	-0.008	26.830	0.000	0.000	0.000	0.000	0.000	0.000
201	D	459	ARG	1	0.725	0.853	31.158	-0.007	-0.007	0.000	0.000	0.000	0.000
202	D	460	ASP	-1	-0.711	-0.832	34.635	0.002	0.002	0.000	0.000	0.000	0.000
203	D	461	ASN	0	-0.048	-0.012	32.834	-0.003	-0.003	0.000	0.000	0.000	0.000
204	D	462	ARG	1	0.922	0.992	32.727	-0.015	-0.015	0.000	0.000	0.000	0.000
205	D	463	PRO	0	-0.017	-0.005	32.150	-0.003	-0.003	0.000	0.000	0.000	0.000
206	D	464	GLU	-1	-0.830	-0.925	34.944	0.006	0.006	0.000	0.000	0.000	0.000
207	D	465	ILE	0	-0.031	-0.011	35.186	0.002	0.002	0.000	0.000	0.000	0.000
208	D	466	PRO	0	-0.002	0.004	39.199	0.000	0.000	0.000	0.000	0.000	0.000
209	D	467	LEU	0	0.033	0.002	42.281	0.002	0.002	0.000	0.000	0.000	0.000
210	D	468	PRO	0	-0.009	0.019	44.232	-0.002	-0.002	0.000	0.000	0.000	0.000
211	D	469	HIS	1	0.821	0.881	46.784	-0.014	-0.014	0.000	0.000	0.000	0.000
212	D	470	GLU	-1	-0.835	-0.886	50.245	0.013	0.013	0.000	0.000	0.000	0.000
213	D	512	THR	0	0.028	0.017	55.849	0.000	0.000	0.000	0.000	0.000	0.000
214	D	513	LEU	0	-0.106	-0.051	50.354	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	514	CYS	0	0.039	0.043	54.804	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	515	GLN	0	0.030	0.004	50.278	0.001	0.001	0.000	0.000	0.000	0.000
217	D	516	HIS	0	-0.043	-0.031	53.369	0.000	0.000	0.000	0.000	0.000	0.000
218	D	517	TYR	0	-0.048	-0.039	53.933	0.001	0.001	0.000	0.000	0.000	0.000
219	D	518	ALA	0	-0.011	0.012	50.405	0.001	0.001	0.000	0.000	0.000	0.000
220	D	519	THR	0	-0.027	-0.015	48.738	0.000	0.000	0.000	0.000	0.000	0.000
221	D	520	PRO	0	0.104	0.029	43.871	0.001	0.001	0.000	0.000	0.000	0.000
222	D	521	LYS	1	0.836	0.914	43.880	-0.008	-0.008	0.000	0.000	0.000	0.000
223	D	522	MET	0	-0.033	-0.005	43.966	0.002	0.002	0.000	0.000	0.000	0.000
224	D	523	TYR	0	0.016	0.015	43.874	0.002	0.002	0.000	0.000	0.000	0.000
225	D	524	ARG	1	0.916	0.952	39.017	-0.014	-0.014	0.000	0.000	0.000	0.000
226	D	525	TYR	0	0.005	-0.017	38.171	0.000	0.000	0.000	0.000	0.000	0.000
227	D	526	THR	0	-0.015	-0.019	39.033	-0.001	-0.001	0.000	0.000	0.000	0.000
228	D	527	PRO	0	-0.010	0.003	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	528	SER	0	-0.067	-0.066	39.931	-0.001	-0.001	0.000	0.000	0.000	0.000
230	D	529	TRP	0	-0.007	-0.008	39.142	0.000	0.000	0.000	0.000	0.000	0.000
231	D	530	ALA	0	0.031	0.024	43.392	0.000	0.000	0.000	0.000	0.000	0.000
232	D	531	LEU	0	-0.056	-0.007	44.710	0.000	0.000	0.000	0.000	0.000	0.000
233	D	532	SER	0	-0.034	-0.034	46.508	0.000	0.000	0.000	0.000	0.000	0.000
234	D	533	TRP	0	0.071	0.013	48.792	0.000	0.000	0.000	0.000	0.000	0.000
235	D	534	ASP	-1	-0.910	-0.938	50.771	-0.003	-0.003	0.000	0.000	0.000	0.000
236	D	535	TYR	0	-0.007	0.001	45.967	-0.001	-0.001	0.000	0.000	0.000	0.000
237	D	536	ARG	1	0.805	0.876	49.035	-0.006	-0.006	0.000	0.000	0.000	0.000
238	D	537	ARG	1	0.864	0.948	52.006	0.001	0.001	0.000	0.000	0.000	0.000
239	D	538	ASN	0	-0.008	-0.018	52.848	0.000	0.000	0.000	0.000	0.000	0.000
240	D	539	LYS	1	0.851	0.921	49.402	-0.002	-0.002	0.000	0.000	0.000	0.000
241	D	540	LEU	0	0.032	0.014	53.071	0.000	0.000	0.000	0.000	0.000	0.000
242	D	541	LYS	1	0.871	0.932	55.983	0.001	0.001	0.000	0.000	0.000	0.000
243	D	542	GLU	-1	-0.810	-0.885	52.754	0.002	0.002	0.000	0.000	0.000	0.000
244	D	543	GLN	0	-0.009	0.001	53.889	0.001	0.001	0.000	0.000	0.000	0.000
245	D	544	ILE	0	-0.005	-0.015	56.489	0.000	0.000	0.000	0.000	0.000	0.000
246	D	545	LEU	0	-0.035	-0.009	59.855	0.000	0.000	0.000	0.000	0.000	0.000
247	D	546	SER	0	-0.075	-0.027	57.614	0.000	0.000	0.000	0.000	0.000	0.000
248	D	547	TYR	0	-0.078	-0.044	55.046	0.001	0.001	0.000	0.000	0.000	0.000
249	D	548	ASP	-1	-0.854	-0.938	61.271	0.004	0.004	0.000	0.000	0.000	0.000
250	D	549	SER	0	-0.104	-0.037	64.431	0.000	0.000	0.000	0.000	0.000	0.000
251	D	550	ASP	-1	-0.873	-0.936	66.248	0.005	0.005	0.000	0.000	0.000	0.000
252	D	551	LEU	0	-0.060	-0.030	68.868	0.000	0.000	0.000	0.000	0.000	0.000
253	D	552	LEU	0	-0.009	0.005	63.925	0.001	0.001	0.000	0.000	0.000	0.000
254	D	553	CYS	0	-0.050	-0.017	65.690	0.000	0.000	0.000	0.000	0.000	0.000
255	D	554	LEU	0	0.013	0.007	61.731	0.000	0.000	0.000	0.000	0.000	0.000
256	D	555	GLN	0	0.140	0.055	57.303	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	556	GLU	-1	-0.803	-0.968	57.605	0.009	0.009	0.000	0.000	0.000	0.000
258	D	557	VAL	0	-0.076	-0.047	60.665	0.000	0.000	0.000	0.000	0.000	0.000
259	D	558	GLU	-1	-0.852	-0.893	60.547	0.003	0.003	0.000	0.000	0.000	0.000
260	D	559	SER	0	0.007	-0.001	62.244	0.000	0.000	0.000	0.000	0.000	0.000
261	D	560	LYS	1	0.769	0.863	63.746	-0.001	-0.001	0.000	0.000	0.000	0.000
262	D	561	THR	0	-0.016	-0.056	59.700	0.000	0.000	0.000	0.000	0.000	0.000
263	D	562	PHE	0	0.000	0.001	63.009	0.000	0.000	0.000	0.000	0.000	0.000
264	D	563	GLU	-1	-0.915	-0.942	65.618	0.002	0.002	0.000	0.000	0.000	0.000
265	D	564	GLU	-1	-0.831	-0.906	64.456	0.000	0.000	0.000	0.000	0.000	0.000
266	D	565	TYR	0	-0.060	-0.035	57.936	0.000	0.000	0.000	0.000	0.000	0.000
267	D	566	TRP	0	-0.020	-0.023	58.493	0.000	0.000	0.000	0.000	0.000	0.000
268	D	567	VAL	0	0.001	0.029	64.973	0.000	0.000	0.000	0.000	0.000	0.000
269	D	568	PRO	0	-0.024	0.000	65.374	0.000	0.000	0.000	0.000	0.000	0.000
270	D	576	THR	0	0.028	0.010	71.280	0.000	0.000	0.000	0.000	0.000	0.000
271	D	577	GLY	0	-0.016	-0.014	71.058	0.000	0.000	0.000	0.000	0.000	0.000
272	D	578	ILE	0	-0.083	-0.037	71.754	0.000	0.000	0.000	0.000	0.000	0.000
273	D	579	PHE	0	0.033	0.037	66.155	0.000	0.000	0.000	0.000	0.000	0.000
274	D	596	VAL	0	-0.051	-0.028	63.102	0.000	0.000	0.000	0.000	0.000	0.000
275	D	597	ASP	-1	-0.772	-0.885	61.274	0.007	0.007	0.000	0.000	0.000	0.000
276	D	598	GLY	0	0.015	-0.012	63.672	0.000	0.000	0.000	0.000	0.000	0.000
277	D	599	CYS	0	-0.067	0.021	64.000	0.001	0.001	0.000	0.000	0.000	0.000
278	D	600	CYS	0	-0.041	-0.005	65.739	0.000	0.000	0.000	0.000	0.000	0.000
279	D	601	ILE	0	0.017	0.005	67.132	0.001	0.001	0.000	0.000	0.000	0.000
280	D	602	PHE	0	0.017	-0.002	66.184	-0.001	-0.001	0.000	0.000	0.000	0.000
281	D	603	PHE	0	0.025	0.025	69.829	0.000	0.000	0.000	0.000	0.000	0.000
282	D	766	LEU	0	0.022	0.008	54.284	0.000	0.000	0.000	0.000	0.000	0.000
283	D	767	PRO	0	-0.049	-0.029	49.444	0.001	0.001	0.000	0.000	0.000	0.000
284	D	768	PHE	0	0.027	-0.002	47.297	0.001	0.001	0.000	0.000	0.000	0.000
285	D	769	THR	0	-0.010	0.000	51.802	-0.001	-0.001	0.000	0.000	0.000	0.000
286	D	770	ASN	0	-0.008	-0.003	50.212	-0.002	-0.002	0.000	0.000	0.000	0.000
287	D	771	PHE	0	0.008	0.000	42.335	0.001	0.001	0.000	0.000	0.000	0.000
288	D	772	THR	0	0.015	-0.014	45.189	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	773	PRO	0	0.000	-0.003	41.088	0.001	0.001	0.000	0.000	0.000	0.000
290	D	774	SER	0	-0.098	-0.036	43.154	0.002	0.002	0.000	0.000	0.000	0.000
291	D	775	PHE	0	0.023	0.002	45.966	0.001	0.001	0.000	0.000	0.000	0.000
292	D	776	THR	0	-0.025	-0.001	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
293	D	777	ASP	-1	-0.840	-0.922	48.185	0.026	0.026	0.000	0.000	0.000	0.000
294	D	778	VAL	0	-0.040	-0.014	51.670	-0.001	-0.001	0.000	0.000	0.000	0.000
295	D	779	ILE	0	-0.027	0.004	55.057	0.000	0.000	0.000	0.000	0.000	0.000
296	D	797	GLU	-1	-0.965	-1.005	51.633	0.020	0.020	0.000	0.000	0.000	0.000
297	D	798	VAL	0	-0.011	0.006	47.844	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	799	ASP	-1	-0.806	-0.926	44.594	0.023	0.023	0.000	0.000	0.000	0.000
299	D	800	PRO	0	0.016	0.007	44.953	0.000	0.000	0.000	0.000	0.000	0.000
300	D	801	GLU	-1	-0.962	-0.981	39.878	0.030	0.030	0.000	0.000	0.000	0.000
301	D	802	TYR	0	-0.028	-0.010	40.387	0.000	0.000	0.000	0.000	0.000	0.000
302	D	803	VAL	0	-0.053	-0.031	41.360	0.000	0.000	0.000	0.000	0.000	0.000
303	D	804	SER	0	-0.030	-0.006	38.371	0.003	0.003	0.000	0.000	0.000	0.000
304	D	805	LYS	1	0.847	0.899	32.415	-0.028	-0.028	0.000	0.000	0.000	0.000
305	D	806	PHE	0	-0.016	-0.010	37.031	-0.004	-0.004	0.000	0.000	0.000	0.000
306	D	807	ILE	0	-0.063	-0.022	36.882	0.002	0.002	0.000	0.000	0.000	0.000
307	D	808	GLY	0	-0.005	0.004	39.892	0.001	0.001	0.000	0.000	0.000	0.000
308	D	809	PHE	0	-0.032	0.030	43.217	-0.001	-0.001	0.000	0.000	0.000	0.000
309	D	810	PRO	0	0.032	0.031	45.802	0.001	0.001	0.000	0.000	0.000	0.000
310	D	811	ASN	0	0.001	-0.025	40.314	0.001	0.001	0.000	0.000	0.000	0.000
311	D	812	ASP	-1	-0.866	-0.914	41.779	0.005	0.005	0.000	0.000	0.000	0.000
312	D	813	LYS	1	0.821	0.875	42.760	-0.007	-0.007	0.000	0.000	0.000	0.000
313	D	814	PHE	0	0.042	0.040	46.519	0.000	0.000	0.000	0.000	0.000	0.000
314	D	815	PRO	0	-0.012	0.007	48.642	0.001	0.001	0.000	0.000	0.000	0.000
315	D	816	SER	0	-0.008	-0.035	50.140	-0.001	-0.001	0.000	0.000	0.000	0.000
316	D	817	ASP	-1	-0.767	-0.867	48.856	0.015	0.015	0.000	0.000	0.000	0.000
317	D	818	HIS	0	-0.042	-0.025	49.886	0.001	0.001	0.000	0.000	0.000	0.000
318	D	819	ILE	0	-0.009	0.005	51.131	-0.001	-0.001	0.000	0.000	0.000	0.000
319	D	820	PRO	0	0.005	0.012	54.030	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:134:VAL)