FMO DATABASE

FMODB ID: RY5J8

Calculation Name: 4B8C-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	319
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4833851.568121
FMO2-HF: Nuclear repulsion	4704054.622515
FMO2-HF: Total energy	-129796.945606
FMO2-MP2: Total energy	-130176.479215

3D Structure Molmil

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.
-6.739	-1.927	0.344	-2.102	-3.052	0.001

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 : 0.047 / q_NPA : 0.019

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	-0.022	-0.011	3.582	-4.391	-1.977	-0.001	-1.198	-1.215	0.005
4	D	137	SER	0	0.011	0.003	3.141	-2.582	-1.360	0.116	-0.509	-0.829	-0.004
5	D	138	ASN	0	-0.027	-0.010	2.509	-0.604	0.465	0.230	-0.390	-0.908	0.000
6	D	139	PRO	0	0.079	0.046	5.316	0.307	0.414	-0.001	-0.005	-0.100	0.000
7	D	140	LEU	0	-0.026	-0.015	7.480	0.149	0.149	0.000	0.000	0.000	0.000
8	D	141	LEU	0	-0.015	-0.002	7.218	0.075	0.075	0.000	0.000	0.000	0.000
9	D	142	HIS	1	0.837	0.894	7.549	-0.566	-0.566	0.000	0.000	0.000	0.000
10	D	143	PRO	0	-0.006	0.005	11.199	-0.071	-0.071	0.000	0.000	0.000	0.000
11	D	145	HIS	0	-0.006	-0.023	13.291	0.026	0.026	0.000	0.000	0.000	0.000
12	D	146	LEU	0	-0.038	-0.009	7.967	0.018	0.018	0.000	0.000	0.000	0.000
13	D	147	ASP	-1	-0.931	-0.967	12.088	-0.336	-0.336	0.000	0.000	0.000	0.000
14	D	148	ASP	-1	-1.005	-0.978	14.485	-0.035	-0.035	0.000	0.000	0.000	0.000
15	D	149	PRO	0	0.031	0.014	16.187	0.000	0.000	0.000	0.000	0.000	0.000
16	D	150	SER	0	-0.035	-0.050	16.878	0.031	0.031	0.000	0.000	0.000	0.000
17	D	151	LEU	0	0.072	0.049	17.665	0.003	0.003	0.000	0.000	0.000	0.000
18	D	152	LEU	0	-0.008	-0.002	16.919	0.012	0.012	0.000	0.000	0.000	0.000
19	D	153	ASN	0	0.040	0.027	20.610	0.013	0.013	0.000	0.000	0.000	0.000
20	D	154	ASN	0	0.018	-0.006	22.946	0.010	0.010	0.000	0.000	0.000	0.000
21	D	155	PRO	0	0.007	-0.014	23.637	0.011	0.011	0.000	0.000	0.000	0.000
22	D	156	ILE	0	0.063	0.038	23.231	0.014	0.014	0.000	0.000	0.000	0.000
23	D	157	TRP	0	0.024	-0.008	14.701	0.007	0.007	0.000	0.000	0.000	0.000
24	D	158	LYS	1	0.869	0.972	19.395	-0.052	-0.052	0.000	0.000	0.000	0.000
25	D	159	LEU	0	0.011	-0.005	20.802	0.027	0.027	0.000	0.000	0.000	0.000
26	D	160	GLN	0	-0.036	-0.008	18.414	0.037	0.037	0.000	0.000	0.000	0.000
27	D	161	LEU	0	0.017	0.018	14.748	0.038	0.038	0.000	0.000	0.000	0.000
28	D	162	HIS	0	-0.064	-0.021	17.371	0.057	0.057	0.000	0.000	0.000	0.000
29	D	163	LEU	0	-0.015	-0.003	19.516	0.027	0.027	0.000	0.000	0.000	0.000
30	D	164	ALA	0	0.042	0.046	15.141	0.020	0.020	0.000	0.000	0.000	0.000
31	D	165	ALA	0	-0.021	-0.011	15.205	0.086	0.086	0.000	0.000	0.000	0.000
32	D	166	VAL	0	-0.017	-0.021	16.197	0.018	0.018	0.000	0.000	0.000	0.000
33	D	167	SER	0	-0.068	-0.065	16.734	-0.017	-0.017	0.000	0.000	0.000	0.000
34	D	168	ALA	0	-0.001	-0.018	12.689	0.007	0.007	0.000	0.000	0.000	0.000
35	D	169	GLN	0	-0.068	-0.011	14.661	0.026	0.026	0.000	0.000	0.000	0.000
36	D	170	SER	0	-0.059	-0.041	17.013	-0.025	-0.025	0.000	0.000	0.000	0.000
37	D	171	LEU	0	0.029	0.018	12.977	-0.041	-0.041	0.000	0.000	0.000	0.000
38	D	172	GLY	0	-0.004	0.002	17.103	-0.022	-0.022	0.000	0.000	0.000	0.000
39	D	173	GLN	0	-0.012	-0.013	18.348	-0.070	-0.070	0.000	0.000	0.000	0.000
40	D	174	PRO	0	0.019	0.004	22.068	0.001	0.001	0.000	0.000	0.000	0.000
41	D	175	ASN	0	-0.002	-0.007	24.362	-0.016	-0.016	0.000	0.000	0.000	0.000
42	D	176	ILE	0	-0.003	0.014	21.558	-0.023	-0.023	0.000	0.000	0.000	0.000
43	D	177	TYR	0	-0.041	-0.036	22.699	-0.027	-0.027	0.000	0.000	0.000	0.000
44	D	178	ALA	0	0.067	0.024	27.714	-0.016	-0.016	0.000	0.000	0.000	0.000
45	D	179	ARG	1	0.905	0.967	24.508	-0.239	-0.239	0.000	0.000	0.000	0.000
46	D	180	GLN	0	0.005	0.005	24.096	-0.025	-0.025	0.000	0.000	0.000	0.000
47	D	181	ASN	0	-0.040	-0.036	29.502	-0.009	-0.009	0.000	0.000	0.000	0.000
48	D	182	ALA	0	0.012	0.019	32.460	-0.011	-0.011	0.000	0.000	0.000	0.000
49	D	183	MET	0	-0.014	-0.013	28.014	-0.007	-0.007	0.000	0.000	0.000	0.000
50	D	184	LYS	1	0.849	0.924	30.426	-0.150	-0.150	0.000	0.000	0.000	0.000
51	D	185	LYS	1	0.952	0.989	34.607	-0.101	-0.101	0.000	0.000	0.000	0.000
52	D	186	TYR	0	-0.070	-0.027	36.425	-0.005	-0.005	0.000	0.000	0.000	0.000
53	D	187	LEU	0	0.000	0.007	34.363	-0.006	-0.006	0.000	0.000	0.000	0.000
54	D	242	CYS	0	-0.003	0.000	25.131	0.003	0.003	0.000	0.000	0.000	0.000
55	D	243	THR	0	0.035	0.012	26.028	-0.021	-0.021	0.000	0.000	0.000	0.000
56	D	244	LYS	1	0.921	0.947	26.295	-0.176	-0.176	0.000	0.000	0.000	0.000
57	D	245	GLN	0	0.088	0.055	20.686	0.008	0.008	0.000	0.000	0.000	0.000
58	D	246	ALA	0	0.037	0.025	24.712	-0.009	-0.009	0.000	0.000	0.000	0.000
59	D	247	LEU	0	-0.013	-0.034	27.895	-0.009	-0.009	0.000	0.000	0.000	0.000
60	D	248	MET	0	-0.037	0.005	24.230	-0.013	-0.013	0.000	0.000	0.000	0.000
61	D	249	GLH	0	0.082	0.054	25.200	-0.003	-0.003	0.000	0.000	0.000	0.000
62	D	250	MET	0	-0.035	-0.020	27.075	-0.010	-0.010	0.000	0.000	0.000	0.000
63	D	251	ALA	0	0.028	0.010	29.306	-0.011	-0.011	0.000	0.000	0.000	0.000
64	D	252	ASP	-1	-0.754	-0.889	25.258	0.151	0.151	0.000	0.000	0.000	0.000
65	D	253	THR	0	-0.025	-0.018	28.474	-0.012	-0.012	0.000	0.000	0.000	0.000
66	D	254	LEU	0	0.032	-0.002	30.478	-0.011	-0.011	0.000	0.000	0.000	0.000
67	D	255	THR	0	-0.147	-0.060	29.973	-0.009	-0.009	0.000	0.000	0.000	0.000
68	D	256	ASP	-1	-0.839	-0.943	28.393	0.080	0.080	0.000	0.000	0.000	0.000
69	D	257	SER	0	-0.033	0.005	31.684	-0.010	-0.010	0.000	0.000	0.000	0.000
70	D	258	LYS	1	0.934	0.960	34.572	-0.072	-0.072	0.000	0.000	0.000	0.000
71	D	259	THR	0	-0.083	-0.052	32.924	-0.005	-0.005	0.000	0.000	0.000	0.000
72	D	260	ALA	0	0.045	0.046	34.723	-0.003	-0.003	0.000	0.000	0.000	0.000
73	D	261	LYS	1	0.856	0.935	36.408	-0.056	-0.056	0.000	0.000	0.000	0.000
74	D	332	ASP	-1	-0.974	-1.002	52.679	0.050	0.050	0.000	0.000	0.000	0.000
75	D	333	ASP	-1	-0.883	-0.956	45.966	0.070	0.070	0.000	0.000	0.000	0.000
76	D	334	GLN	0	-0.086	-0.033	44.366	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	335	LEU	0	0.004	-0.003	43.376	0.005	0.005	0.000	0.000	0.000	0.000
78	D	336	TRP	0	-0.016	0.000	35.284	0.006	0.006	0.000	0.000	0.000	0.000
79	D	337	HIS	0	0.041	0.027	37.467	-0.002	-0.002	0.000	0.000	0.000	0.000
80	D	338	ALA	0	-0.042	-0.044	32.312	0.004	0.004	0.000	0.000	0.000	0.000
81	D	339	LEU	0	0.067	0.030	30.924	-0.002	-0.002	0.000	0.000	0.000	0.000
82	D	340	ASP	-1	-0.805	-0.855	26.754	0.220	0.220	0.000	0.000	0.000	0.000
83	D	341	LEU	0	0.043	0.012	25.738	-0.007	-0.007	0.000	0.000	0.000	0.000
84	D	342	SER	0	-0.040	-0.050	22.690	0.015	0.015	0.000	0.000	0.000	0.000
85	D	343	ASN	0	-0.039	-0.022	18.767	0.028	0.028	0.000	0.000	0.000	0.000
86	D	344	LEU	0	-0.017	0.006	20.923	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	345	GLN	0	-0.047	-0.029	17.233	-0.046	-0.046	0.000	0.000	0.000	0.000
88	D	346	ILE	0	0.004	0.038	19.980	-0.015	-0.015	0.000	0.000	0.000	0.000
89	D	347	PHE	0	0.046	-0.004	19.851	0.019	0.019	0.000	0.000	0.000	0.000
90	D	348	ASN	0	-0.037	-0.031	21.371	-0.023	-0.023	0.000	0.000	0.000	0.000
91	D	349	ILE	0	0.036	0.015	24.755	0.008	0.008	0.000	0.000	0.000	0.000
92	D	350	SER	0	0.026	0.041	27.681	-0.011	-0.011	0.000	0.000	0.000	0.000
93	D	351	ALA	0	0.123	0.036	31.393	0.004	0.004	0.000	0.000	0.000	0.000
94	D	352	ASN	0	-0.040	-0.034	32.937	-0.005	-0.005	0.000	0.000	0.000	0.000
95	D	353	ILE	0	-0.018	0.002	28.983	-0.002	-0.002	0.000	0.000	0.000	0.000
96	D	354	PHE	0	0.027	0.000	28.340	0.001	0.001	0.000	0.000	0.000	0.000
97	D	355	LYS	1	0.940	0.982	34.320	-0.068	-0.068	0.000	0.000	0.000	0.000
98	D	356	TYR	0	-0.054	-0.004	35.932	-0.003	-0.003	0.000	0.000	0.000	0.000
99	D	357	ASP	-1	-0.830	-0.933	36.549	0.074	0.074	0.000	0.000	0.000	0.000
100	D	358	PHE	0	-0.020	0.000	38.511	0.002	0.002	0.000	0.000	0.000	0.000
101	D	359	LEU	0	-0.044	-0.017	32.870	0.005	0.005	0.000	0.000	0.000	0.000
102	D	360	THR	0	0.107	0.024	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	361	ARG	1	0.709	0.861	31.269	-0.108	-0.108	0.000	0.000	0.000	0.000
104	D	362	LEU	0	0.062	0.042	27.952	0.006	0.006	0.000	0.000	0.000	0.000
105	D	363	TYR	0	-0.019	-0.025	25.294	0.000	0.000	0.000	0.000	0.000	0.000
106	D	364	LEU	0	0.055	0.020	23.463	-0.004	-0.004	0.000	0.000	0.000	0.000
107	D	365	ASN	0	0.037	0.035	19.639	-0.015	-0.015	0.000	0.000	0.000	0.000
108	D	366	GLY	0	0.051	0.022	17.015	-0.014	-0.014	0.000	0.000	0.000	0.000
109	D	367	ASN	0	-0.086	-0.026	18.069	0.026	0.026	0.000	0.000	0.000	0.000
110	D	368	SER	0	-0.013	-0.049	16.549	0.077	0.077	0.000	0.000	0.000	0.000
111	D	369	LEU	0	-0.018	-0.004	17.580	-0.019	-0.019	0.000	0.000	0.000	0.000
112	D	370	THR	0	0.039	0.001	17.786	0.018	0.018	0.000	0.000	0.000	0.000
113	D	371	GLU	-1	-0.948	-0.969	18.792	0.083	0.083	0.000	0.000	0.000	0.000
114	D	372	LEU	0	-0.035	-0.027	21.862	0.017	0.017	0.000	0.000	0.000	0.000
115	D	373	PRO	0	0.062	0.036	24.644	-0.010	-0.010	0.000	0.000	0.000	0.000
116	D	374	ALA	0	0.154	0.069	28.182	0.003	0.003	0.000	0.000	0.000	0.000
117	D	375	GLU	-1	-0.987	-0.995	30.366	0.076	0.076	0.000	0.000	0.000	0.000
118	D	376	ILE	0	-0.003	0.003	27.936	0.000	0.000	0.000	0.000	0.000	0.000
119	D	377	LYS	1	0.945	0.979	31.280	-0.063	-0.063	0.000	0.000	0.000	0.000
120	D	378	ASN	0	-0.060	-0.031	33.745	-0.008	-0.008	0.000	0.000	0.000	0.000
121	D	379	LEU	0	-0.027	-0.013	31.219	0.000	0.000	0.000	0.000	0.000	0.000
122	D	380	SER	0	0.048	0.021	35.095	0.004	0.004	0.000	0.000	0.000	0.000
123	D	381	ASN	0	-0.007	0.012	36.774	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	382	LEU	0	-0.007	0.006	30.041	0.003	0.003	0.000	0.000	0.000	0.000
125	D	383	ARG	1	0.837	0.911	32.939	-0.084	-0.084	0.000	0.000	0.000	0.000
126	D	384	VAL	0	-0.058	-0.015	28.168	0.001	0.001	0.000	0.000	0.000	0.000
127	D	385	LEU	0	0.078	0.050	25.220	-0.004	-0.004	0.000	0.000	0.000	0.000
128	D	386	ASP	-1	-0.796	-0.841	21.164	0.314	0.314	0.000	0.000	0.000	0.000
129	D	387	LEU	0	0.024	-0.001	20.376	-0.003	-0.003	0.000	0.000	0.000	0.000
130	D	388	SER	0	-0.024	-0.060	17.419	0.024	0.024	0.000	0.000	0.000	0.000
131	D	389	HIS	0	-0.030	0.000	12.987	-0.113	-0.113	0.000	0.000	0.000	0.000
132	D	390	ASN	0	-0.073	0.000	15.116	0.011	0.011	0.000	0.000	0.000	0.000
133	D	391	ARG	1	0.841	0.904	12.716	-0.499	-0.499	0.000	0.000	0.000	0.000
134	D	392	LEU	0	-0.020	0.011	14.640	-0.038	-0.038	0.000	0.000	0.000	0.000
135	D	393	THR	0	0.039	0.010	15.483	0.012	0.012	0.000	0.000	0.000	0.000
136	D	394	SER	0	-0.008	-0.005	16.593	-0.024	-0.024	0.000	0.000	0.000	0.000
137	D	395	LEU	0	-0.007	-0.007	19.575	0.015	0.015	0.000	0.000	0.000	0.000
138	D	396	PRO	0	0.035	0.036	22.505	-0.011	-0.011	0.000	0.000	0.000	0.000
139	D	397	ALA	0	0.125	0.048	26.065	0.001	0.001	0.000	0.000	0.000	0.000
140	D	398	GLU	-1	-0.877	-0.943	29.011	0.073	0.073	0.000	0.000	0.000	0.000
141	D	399	LEU	0	-0.012	-0.032	25.512	0.003	0.003	0.000	0.000	0.000	0.000
142	D	400	GLY	0	-0.051	-0.039	29.626	0.002	0.002	0.000	0.000	0.000	0.000
143	D	401	SER	0	0.027	0.025	31.882	-0.005	-0.005	0.000	0.000	0.000	0.000
144	D	402	CYS	0	-0.070	-0.031	31.178	-0.003	-0.003	0.000	0.000	0.000	0.000
145	D	403	PHE	0	0.023	0.003	33.570	0.005	0.005	0.000	0.000	0.000	0.000
146	D	404	GLN	0	-0.022	-0.005	35.124	0.001	0.001	0.000	0.000	0.000	0.000
147	D	405	LEU	0	-0.042	-0.011	28.667	0.003	0.003	0.000	0.000	0.000	0.000
148	D	406	LYS	1	0.898	0.959	32.161	-0.103	-0.103	0.000	0.000	0.000	0.000
149	D	407	TYR	0	-0.042	-0.037	27.304	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	408	PHE	0	0.034	0.011	22.962	0.002	0.002	0.000	0.000	0.000	0.000
151	D	409	TYR	0	-0.009	-0.013	21.076	-0.014	-0.014	0.000	0.000	0.000	0.000
152	D	410	PHE	0	0.028	0.023	17.517	-0.002	-0.002	0.000	0.000	0.000	0.000
153	D	411	PHE	0	0.085	0.047	15.275	-0.017	-0.017	0.000	0.000	0.000	0.000
154	D	412	ASP	-1	-0.875	-0.939	10.258	1.230	1.230	0.000	0.000	0.000	0.000
155	D	413	ASN	0	-0.062	-0.016	11.159	0.004	0.004	0.000	0.000	0.000	0.000
156	D	414	MET	0	-0.009	-0.012	8.422	0.035	0.035	0.000	0.000	0.000	0.000
157	D	415	VAL	0	0.029	0.033	12.803	-0.027	-0.027	0.000	0.000	0.000	0.000
158	D	416	THR	0	-0.004	0.002	15.187	0.000	0.000	0.000	0.000	0.000	0.000
159	D	417	THR	0	0.012	-0.005	17.350	-0.005	-0.005	0.000	0.000	0.000	0.000
160	D	418	LEU	0	-0.060	-0.027	21.130	0.016	0.016	0.000	0.000	0.000	0.000
161	D	419	PRO	0	0.028	0.009	23.690	-0.011	-0.011	0.000	0.000	0.000	0.000
162	D	420	TRP	0	0.030	0.041	26.632	-0.007	-0.007	0.000	0.000	0.000	0.000
163	D	421	GLU	-1	-0.808	-0.877	29.169	0.051	0.051	0.000	0.000	0.000	0.000
164	D	422	PHE	0	-0.018	-0.039	24.563	-0.005	-0.005	0.000	0.000	0.000	0.000
165	D	423	GLY	0	0.070	-0.007	29.552	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	424	ASN	0	-0.086	-0.017	31.581	0.002	0.002	0.000	0.000	0.000	0.000
167	D	425	LEU	0	-0.001	-0.004	29.091	-0.001	-0.001	0.000	0.000	0.000	0.000
168	D	426	CYS	0	0.017	0.002	32.987	0.002	0.002	0.000	0.000	0.000	0.000
169	D	427	ASN	0	-0.023	-0.028	34.522	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	428	LEU	0	0.031	0.048	27.498	0.004	0.004	0.000	0.000	0.000	0.000
171	D	429	GLN	0	-0.078	-0.030	31.233	-0.008	-0.008	0.000	0.000	0.000	0.000
172	D	430	PHE	0	-0.025	-0.025	21.898	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	431	LEU	0	0.045	0.022	22.273	0.000	0.000	0.000	0.000	0.000	0.000
174	D	432	GLY	0	-0.045	-0.020	21.022	-0.005	-0.005	0.000	0.000	0.000	0.000
175	D	433	VAL	0	0.044	0.004	18.210	0.008	0.008	0.000	0.000	0.000	0.000
176	D	434	GLU	-1	-0.854	-0.849	13.211	0.385	0.385	0.000	0.000	0.000	0.000
177	D	435	GLY	0	0.134	-0.007	13.189	0.044	0.044	0.000	0.000	0.000	0.000
178	D	436	ASN	0	-0.132	-0.059	11.989	0.100	0.100	0.000	0.000	0.000	0.000
179	D	437	PRO	0	0.021	0.025	10.662	-0.030	-0.030	0.000	0.000	0.000	0.000
180	D	438	LEU	0	0.038	0.012	13.104	-0.016	-0.016	0.000	0.000	0.000	0.000
181	D	439	GLU	-1	-0.919	-0.968	16.334	-0.051	-0.051	0.000	0.000	0.000	0.000
182	D	440	LYS	1	0.914	0.937	14.184	0.133	0.133	0.000	0.000	0.000	0.000
183	D	441	GLN	0	-0.012	-0.014	18.992	0.011	0.011	0.000	0.000	0.000	0.000
184	D	442	PHE	0	0.110	0.042	21.481	0.007	0.007	0.000	0.000	0.000	0.000
185	D	443	LEU	0	-0.008	0.002	16.324	0.006	0.006	0.000	0.000	0.000	0.000
186	D	444	LYS	1	0.939	0.978	21.033	0.053	0.053	0.000	0.000	0.000	0.000
187	D	445	ILE	0	0.004	0.019	23.558	0.003	0.003	0.000	0.000	0.000	0.000
188	D	446	LEU	0	0.010	0.007	22.012	0.004	0.004	0.000	0.000	0.000	0.000
189	D	447	THR	0	-0.089	-0.060	21.581	0.005	0.005	0.000	0.000	0.000	0.000
190	D	448	GLU	-1	-0.884	-0.935	24.647	0.002	0.002	0.000	0.000	0.000	0.000
191	D	449	LYS	1	0.934	0.996	28.100	-0.022	-0.022	0.000	0.000	0.000	0.000
192	D	450	SER	0	-0.042	-0.022	27.529	0.006	0.006	0.000	0.000	0.000	0.000
193	D	451	VAL	0	0.075	0.033	26.668	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	452	THR	0	0.014	0.005	28.654	-0.005	-0.005	0.000	0.000	0.000	0.000
195	D	453	GLY	0	0.013	0.010	30.686	-0.005	-0.005	0.000	0.000	0.000	0.000
196	D	454	LEU	0	-0.003	-0.006	24.582	-0.006	-0.006	0.000	0.000	0.000	0.000
197	D	455	ILE	0	-0.010	0.006	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
198	D	456	PHE	0	-0.015	-0.028	30.674	-0.002	-0.002	0.000	0.000	0.000	0.000
199	D	457	TYR	0	-0.063	-0.006	27.482	-0.003	-0.003	0.000	0.000	0.000	0.000
200	D	458	LEU	0	-0.017	-0.007	27.005	-0.002	-0.002	0.000	0.000	0.000	0.000
201	D	459	ARG	1	0.702	0.842	31.160	-0.035	-0.035	0.000	0.000	0.000	0.000
202	D	460	ASP	-1	-0.730	-0.858	34.638	0.023	0.023	0.000	0.000	0.000	0.000
203	D	461	ASN	0	0.014	0.015	32.793	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	462	ARG	1	0.905	0.982	32.727	-0.032	-0.032	0.000	0.000	0.000	0.000
205	D	463	PRO	0	-0.029	-0.008	32.160	-0.003	-0.003	0.000	0.000	0.000	0.000
206	D	464	GLU	-1	-0.842	-0.940	34.944	0.010	0.010	0.000	0.000	0.000	0.000
207	D	465	ILE	0	-0.026	-0.017	35.447	0.001	0.001	0.000	0.000	0.000	0.000
208	D	466	PRO	0	-0.014	-0.001	39.072	0.001	0.001	0.000	0.000	0.000	0.000
209	D	467	LEU	0	0.044	0.002	42.283	0.002	0.002	0.000	0.000	0.000	0.000
210	D	468	PRO	0	-0.026	0.021	44.297	-0.002	-0.002	0.000	0.000	0.000	0.000
211	D	469	HIS	1	0.824	0.876	46.786	-0.012	-0.012	0.000	0.000	0.000	0.000
212	D	470	GLU	-1	-0.839	-0.885	50.247	0.012	0.012	0.000	0.000	0.000	0.000
213	D	512	THR	0	0.007	-0.027	55.811	0.001	0.001	0.000	0.000	0.000	0.000
214	D	513	LEU	0	-0.038	0.011	50.334	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	514	CYS	0	0.061	0.049	54.809	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	515	GLN	0	0.035	0.004	50.324	0.001	0.001	0.000	0.000	0.000	0.000
217	D	516	HIS	0	-0.032	-0.027	53.373	0.001	0.001	0.000	0.000	0.000	0.000
218	D	517	TYR	0	0.022	-0.003	53.937	0.002	0.002	0.000	0.000	0.000	0.000
219	D	518	ALA	0	0.003	0.020	50.325	0.002	0.002	0.000	0.000	0.000	0.000
220	D	519	THR	0	-0.061	-0.029	48.543	0.001	0.001	0.000	0.000	0.000	0.000
221	D	520	PRO	0	0.127	0.042	44.015	0.002	0.002	0.000	0.000	0.000	0.000
222	D	521	LYS	1	0.837	0.902	43.885	-0.027	-0.027	0.000	0.000	0.000	0.000
223	D	522	MET	0	-0.029	0.002	43.972	0.003	0.003	0.000	0.000	0.000	0.000
224	D	523	TYR	0	0.025	0.033	43.891	0.002	0.002	0.000	0.000	0.000	0.000
225	D	524	ARG	1	0.912	0.956	39.035	-0.041	-0.041	0.000	0.000	0.000	0.000
226	D	525	TYR	0	0.016	-0.003	38.172	0.002	0.002	0.000	0.000	0.000	0.000
227	D	526	THR	0	0.007	0.015	39.037	-0.001	-0.001	0.000	0.000	0.000	0.000
228	D	527	PRO	0	-0.028	0.005	38.563	0.001	0.001	0.000	0.000	0.000	0.000
229	D	528	SER	0	-0.057	-0.071	39.902	-0.003	-0.003	0.000	0.000	0.000	0.000
230	D	529	TRP	0	0.019	0.008	39.222	0.000	0.000	0.000	0.000	0.000	0.000
231	D	530	ALA	0	0.025	0.035	43.393	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	531	LEU	0	-0.054	-0.006	44.743	0.000	0.000	0.000	0.000	0.000	0.000
233	D	532	SER	0	-0.038	-0.047	46.510	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	533	TRP	0	0.064	0.016	48.793	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	534	ASP	-1	-0.917	-0.950	50.705	0.006	0.006	0.000	0.000	0.000	0.000
236	D	535	TYR	0	0.051	0.030	45.853	-0.001	-0.001	0.000	0.000	0.000	0.000
237	D	536	ARG	1	0.805	0.874	49.014	-0.018	-0.018	0.000	0.000	0.000	0.000
238	D	537	ARG	1	0.833	0.941	52.008	-0.008	-0.008	0.000	0.000	0.000	0.000
239	D	538	ASN	0	0.020	-0.006	52.588	0.000	0.000	0.000	0.000	0.000	0.000
240	D	539	LYS	1	0.804	0.908	49.445	-0.009	-0.009	0.000	0.000	0.000	0.000
241	D	540	LEU	0	0.045	0.021	53.072	0.000	0.000	0.000	0.000	0.000	0.000
242	D	541	LYS	1	0.909	0.966	55.985	-0.006	-0.006	0.000	0.000	0.000	0.000
243	D	542	GLU	-1	-0.836	-0.910	52.776	0.006	0.006	0.000	0.000	0.000	0.000
244	D	543	GLN	0	-0.001	0.007	53.616	0.000	0.000	0.000	0.000	0.000	0.000
245	D	544	ILE	0	0.001	-0.008	56.491	0.000	0.000	0.000	0.000	0.000	0.000
246	D	545	LEU	0	-0.046	-0.017	59.862	0.000	0.000	0.000	0.000	0.000	0.000
247	D	546	SER	0	-0.069	-0.025	57.726	0.000	0.000	0.000	0.000	0.000	0.000
248	D	547	TYR	0	-0.091	-0.048	55.147	0.000	0.000	0.000	0.000	0.000	0.000
249	D	548	ASP	-1	-0.835	-0.930	61.273	0.006	0.006	0.000	0.000	0.000	0.000
250	D	549	SER	0	-0.123	-0.045	64.433	0.000	0.000	0.000	0.000	0.000	0.000
251	D	550	ASP	-1	-0.849	-0.932	66.251	0.007	0.007	0.000	0.000	0.000	0.000
252	D	551	LEU	0	-0.071	-0.034	68.828	0.000	0.000	0.000	0.000	0.000	0.000
253	D	552	LEU	0	-0.021	0.003	63.576	0.001	0.001	0.000	0.000	0.000	0.000
254	D	553	CYS	0	-0.024	-0.010	65.658	0.000	0.000	0.000	0.000	0.000	0.000
255	D	554	LEU	0	0.021	0.006	61.303	0.001	0.001	0.000	0.000	0.000	0.000
256	D	555	GLN	0	0.053	-0.013	57.048	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	556	GLU	-1	-0.821	-0.873	57.267	0.021	0.021	0.000	0.000	0.000	0.000
258	D	557	VAL	0	-0.089	-0.065	59.082	0.000	0.000	0.000	0.000	0.000	0.000
259	D	558	GLU	-1	-0.926	-0.970	60.057	0.013	0.013	0.000	0.000	0.000	0.000
260	D	559	SER	0	0.016	0.005	62.247	0.000	0.000	0.000	0.000	0.000	0.000
261	D	560	LYS	1	0.874	0.933	63.488	-0.009	-0.009	0.000	0.000	0.000	0.000
262	D	561	THR	0	0.009	-0.013	59.608	-0.001	-0.001	0.000	0.000	0.000	0.000
263	D	562	PHE	0	0.025	0.012	63.011	0.000	0.000	0.000	0.000	0.000	0.000
264	D	563	GLU	-1	-0.985	-1.004	65.620	0.009	0.009	0.000	0.000	0.000	0.000
265	D	564	GLU	-1	-0.869	-0.915	64.359	0.007	0.007	0.000	0.000	0.000	0.000
266	D	565	TYR	0	-0.062	-0.044	57.402	-0.001	-0.001	0.000	0.000	0.000	0.000
267	D	566	TRP	0	-0.028	-0.027	58.944	-0.001	-0.001	0.000	0.000	0.000	0.000
268	D	567	VAL	0	0.002	0.030	64.975	0.000	0.000	0.000	0.000	0.000	0.000
269	D	568	PRO	0	-0.030	-0.004	65.427	0.000	0.000	0.000	0.000	0.000	0.000
270	D	576	THR	0	0.022	0.001	71.300	0.000	0.000	0.000	0.000	0.000	0.000
271	D	577	GLY	0	-0.013	-0.008	71.069	0.000	0.000	0.000	0.000	0.000	0.000
272	D	578	ILE	0	-0.063	-0.027	71.753	0.000	0.000	0.000	0.000	0.000	0.000
273	D	579	PHE	0	0.015	0.037	66.482	0.001	0.001	0.000	0.000	0.000	0.000
274	D	596	VAL	0	-0.063	-0.035	63.070	0.000	0.000	0.000	0.000	0.000	0.000
275	D	597	ASP	-1	-0.802	-0.907	61.216	0.017	0.017	0.000	0.000	0.000	0.000
276	D	598	GLY	0	-0.003	-0.028	63.704	-0.001	-0.001	0.000	0.000	0.000	0.000
277	D	599	CYS	0	-0.019	-0.002	64.005	0.001	0.001	0.000	0.000	0.000	0.000
278	D	600	CYS	0	-0.031	0.005	65.756	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	601	ILE	0	-0.005	0.001	67.137	0.000	0.000	0.000	0.000	0.000	0.000
280	D	602	PHE	0	0.018	0.002	66.427	-0.001	-0.001	0.000	0.000	0.000	0.000
281	D	603	PHE	0	0.029	0.024	69.832	0.000	0.000	0.000	0.000	0.000	0.000
282	D	766	LEU	0	0.043	0.020	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
283	D	767	PRO	0	-0.059	-0.026	49.440	0.001	0.001	0.000	0.000	0.000	0.000
284	D	768	PHE	0	0.031	-0.016	47.572	0.001	0.001	0.000	0.000	0.000	0.000
285	D	769	THR	0	0.001	0.019	51.809	-0.001	-0.001	0.000	0.000	0.000	0.000
286	D	770	ASN	0	-0.014	-0.013	50.200	-0.002	-0.002	0.000	0.000	0.000	0.000
287	D	771	PHE	0	0.009	0.001	42.465	0.002	0.002	0.000	0.000	0.000	0.000
288	D	772	THR	0	0.017	-0.002	45.186	0.000	0.000	0.000	0.000	0.000	0.000
289	D	773	PRO	0	-0.003	-0.013	41.051	0.001	0.001	0.000	0.000	0.000	0.000
290	D	774	SER	0	-0.091	-0.031	43.162	0.002	0.002	0.000	0.000	0.000	0.000
291	D	775	PHE	0	0.022	0.001	45.974	0.001	0.001	0.000	0.000	0.000	0.000
292	D	776	THR	0	-0.040	-0.010	45.791	-0.001	-0.001	0.000	0.000	0.000	0.000
293	D	777	ASP	-1	-0.851	-0.926	48.193	0.035	0.035	0.000	0.000	0.000	0.000
294	D	778	VAL	0	-0.031	-0.008	51.679	-0.001	-0.001	0.000	0.000	0.000	0.000
295	D	779	ILE	0	-0.036	-0.002	55.065	0.000	0.000	0.000	0.000	0.000	0.000
296	D	797	GLU	-1	-0.947	-1.005	51.705	0.022	0.022	0.000	0.000	0.000	0.000
297	D	798	VAL	0	-0.027	0.002	47.738	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	799	ASP	-1	-0.807	-0.927	44.686	0.022	0.022	0.000	0.000	0.000	0.000
299	D	800	PRO	0	0.021	0.006	44.995	0.001	0.001	0.000	0.000	0.000	0.000
300	D	801	GLU	-1	-0.947	-0.961	39.473	0.026	0.026	0.000	0.000	0.000	0.000
301	D	802	TYR	0	-0.032	-0.012	40.392	0.001	0.001	0.000	0.000	0.000	0.000
302	D	803	VAL	0	-0.044	-0.025	41.365	0.001	0.001	0.000	0.000	0.000	0.000
303	D	804	SER	0	-0.047	-0.031	38.503	0.004	0.004	0.000	0.000	0.000	0.000
304	D	805	LYS	1	0.866	0.921	32.517	-0.034	-0.034	0.000	0.000	0.000	0.000
305	D	806	PHE	0	-0.037	-0.024	37.036	-0.002	-0.002	0.000	0.000	0.000	0.000
306	D	807	ILE	0	-0.044	-0.016	36.926	0.001	0.001	0.000	0.000	0.000	0.000
307	D	808	GLY	0	-0.007	-0.002	39.899	0.001	0.001	0.000	0.000	0.000	0.000
308	D	809	PHE	0	-0.020	0.047	43.223	-0.001	-0.001	0.000	0.000	0.000	0.000
309	D	810	PRO	0	0.002	0.008	45.808	0.001	0.001	0.000	0.000	0.000	0.000
310	D	811	ASN	0	0.014	-0.031	40.574	0.002	0.002	0.000	0.000	0.000	0.000
311	D	812	ASP	-1	-0.884	-0.939	41.836	0.011	0.011	0.000	0.000	0.000	0.000
312	D	813	LYS	1	0.841	0.913	43.123	-0.012	-0.012	0.000	0.000	0.000	0.000
313	D	814	PHE	0	0.033	0.034	46.633	-0.001	-0.001	0.000	0.000	0.000	0.000
314	D	815	PRO	0	-0.015	0.003	48.646	0.002	0.002	0.000	0.000	0.000	0.000
315	D	816	SER	0	0.003	-0.039	50.117	-0.001	-0.001	0.000	0.000	0.000	0.000
316	D	817	ASP	-1	-0.771	-0.893	48.647	0.026	0.026	0.000	0.000	0.000	0.000
317	D	818	HIS	0	-0.071	-0.025	49.891	0.000	0.000	0.000	0.000	0.000	0.000
318	D	819	ILE	0	0.006	0.011	50.974	-0.001	-0.001	0.000	0.000	0.000	0.000
319	D	820	PRO	0	-0.004	0.011	54.035	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)