FMO DATABASE

FMODB ID: K2363

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4830649.558381
FMO2-HF: Nuclear repulsion	4700845.844625
FMO2-HF: Total energy	-129803.713757
FMO2-MP2: Total energy	-130182.301302

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.
-2.927	1.137	0.11	-1.496	-2.678	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 : 0.056 / q_NPA : 0.013

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	-0.003	0.000	3.103	-2.773	-0.719	0.020	-0.860	-1.214	0.003
4	D	137	SER	0	-0.014	-0.007	3.329	-1.218	-0.160	0.053	-0.419	-0.691	-0.002
5	D	138	ASN	0	0.022	0.018	3.098	-0.286	0.567	0.038	-0.205	-0.687	0.000
6	D	139	PRO	0	0.077	0.036	4.679	0.241	0.340	-0.001	-0.012	-0.086	0.000
7	D	140	LEU	0	-0.046	-0.022	7.280	0.135	0.135	0.000	0.000	0.000	0.000
8	D	141	LEU	0	-0.025	-0.007	6.778	0.109	0.109	0.000	0.000	0.000	0.000
9	D	142	HIS	1	0.828	0.891	7.374	0.377	0.377	0.000	0.000	0.000	0.000
10	D	143	PRO	0	0.053	0.016	10.772	-0.066	-0.066	0.000	0.000	0.000	0.000
11	D	145	HIS	0	-0.009	-0.009	12.787	-0.008	-0.008	0.000	0.000	0.000	0.000
12	D	146	LEU	0	-0.034	-0.020	8.467	0.000	0.000	0.000	0.000	0.000	0.000
13	D	147	ASP	-1	-0.861	-0.925	12.078	-0.365	-0.365	0.000	0.000	0.000	0.000
14	D	148	ASP	-1	-0.940	-0.948	14.203	-0.152	-0.152	0.000	0.000	0.000	0.000
15	D	149	PRO	0	-0.011	0.010	15.932	0.018	0.018	0.000	0.000	0.000	0.000
16	D	150	SER	0	-0.020	-0.042	17.030	-0.005	-0.005	0.000	0.000	0.000	0.000
17	D	151	LEU	0	0.035	0.012	18.342	0.023	0.023	0.000	0.000	0.000	0.000
18	D	152	LEU	0	-0.006	0.002	16.433	0.021	0.021	0.000	0.000	0.000	0.000
19	D	153	ASN	0	0.003	0.005	20.552	0.015	0.015	0.000	0.000	0.000	0.000
20	D	154	ASN	0	0.026	0.008	23.215	0.022	0.022	0.000	0.000	0.000	0.000
21	D	155	PRO	0	-0.002	-0.003	23.753	-0.004	-0.004	0.000	0.000	0.000	0.000
22	D	156	ILE	0	0.041	0.028	23.308	0.004	0.004	0.000	0.000	0.000	0.000
23	D	157	TRP	0	0.029	0.001	14.659	0.019	0.019	0.000	0.000	0.000	0.000
24	D	158	LYS	1	0.884	0.962	19.582	0.064	0.064	0.000	0.000	0.000	0.000
25	D	159	LEU	0	0.007	-0.002	20.653	0.004	0.004	0.000	0.000	0.000	0.000
26	D	160	GLN	0	-0.025	-0.016	18.474	0.023	0.023	0.000	0.000	0.000	0.000
27	D	161	LEU	0	0.019	0.010	14.347	0.018	0.018	0.000	0.000	0.000	0.000
28	D	162	HIS	0	-0.073	-0.026	16.533	0.007	0.007	0.000	0.000	0.000	0.000
29	D	163	LEU	0	-0.023	-0.018	18.861	0.017	0.017	0.000	0.000	0.000	0.000
30	D	164	ALA	0	0.040	0.034	14.350	0.025	0.025	0.000	0.000	0.000	0.000
31	D	165	ALA	0	-0.009	-0.005	14.561	0.043	0.043	0.000	0.000	0.000	0.000
32	D	166	VAL	0	-0.035	-0.017	15.594	0.027	0.027	0.000	0.000	0.000	0.000
33	D	167	SER	0	-0.014	-0.020	16.149	0.012	0.012	0.000	0.000	0.000	0.000
34	D	168	ALA	0	0.010	-0.002	11.996	0.034	0.034	0.000	0.000	0.000	0.000
35	D	169	GLN	0	-0.066	-0.029	13.987	0.032	0.032	0.000	0.000	0.000	0.000
36	D	170	SER	0	-0.089	-0.044	16.284	-0.002	-0.002	0.000	0.000	0.000	0.000
37	D	171	LEU	0	0.028	0.028	12.350	0.010	0.010	0.000	0.000	0.000	0.000
38	D	172	GLY	0	-0.002	0.008	16.299	-0.022	-0.022	0.000	0.000	0.000	0.000
39	D	173	GLN	0	-0.023	-0.024	17.462	-0.032	-0.032	0.000	0.000	0.000	0.000
40	D	174	PRO	0	0.018	0.015	21.233	-0.009	-0.009	0.000	0.000	0.000	0.000
41	D	175	ASN	0	-0.026	-0.008	23.424	-0.016	-0.016	0.000	0.000	0.000	0.000
42	D	176	ILE	0	0.018	0.022	21.051	-0.019	-0.019	0.000	0.000	0.000	0.000
43	D	177	TYR	0	-0.036	-0.038	22.610	-0.027	-0.027	0.000	0.000	0.000	0.000
44	D	178	ALA	0	0.039	0.016	27.063	-0.014	-0.014	0.000	0.000	0.000	0.000
45	D	179	ARG	1	0.876	0.922	25.237	-0.145	-0.145	0.000	0.000	0.000	0.000
46	D	180	GLN	0	0.060	0.012	23.408	-0.013	-0.013	0.000	0.000	0.000	0.000
47	D	181	ASN	0	-0.005	0.002	28.841	-0.008	-0.008	0.000	0.000	0.000	0.000
48	D	182	ALA	0	-0.008	0.010	32.147	-0.006	-0.006	0.000	0.000	0.000	0.000
49	D	183	MET	0	-0.015	-0.011	27.605	-0.005	-0.005	0.000	0.000	0.000	0.000
50	D	184	LYS	1	0.859	0.923	29.469	-0.054	-0.054	0.000	0.000	0.000	0.000
51	D	185	LYS	1	0.948	0.991	33.924	-0.051	-0.051	0.000	0.000	0.000	0.000
52	D	186	TYR	0	-0.077	-0.033	35.468	-0.002	-0.002	0.000	0.000	0.000	0.000
53	D	187	LEU	0	-0.001	0.012	33.598	-0.004	-0.004	0.000	0.000	0.000	0.000
54	D	242	CYS	0	0.024	0.006	23.996	0.000	0.000	0.000	0.000	0.000	0.000
55	D	243	THR	0	0.009	-0.003	25.363	-0.004	-0.004	0.000	0.000	0.000	0.000
56	D	244	LYS	1	0.921	0.944	25.226	-0.078	-0.078	0.000	0.000	0.000	0.000
57	D	245	GLN	0	0.054	0.031	19.232	-0.025	-0.025	0.000	0.000	0.000	0.000
58	D	246	ALA	0	0.043	0.014	23.695	-0.011	-0.011	0.000	0.000	0.000	0.000
59	D	247	LEU	0	-0.050	-0.026	27.123	-0.007	-0.007	0.000	0.000	0.000	0.000
60	D	248	MET	0	-0.014	0.005	23.618	-0.006	-0.006	0.000	0.000	0.000	0.000
61	D	249	GLH	0	0.073	0.060	24.806	-0.004	-0.004	0.000	0.000	0.000	0.000
62	D	250	MET	0	-0.025	0.007	26.707	-0.006	-0.006	0.000	0.000	0.000	0.000
63	D	251	ALA	0	0.029	0.014	28.868	-0.005	-0.005	0.000	0.000	0.000	0.000
64	D	252	ASP	-1	-0.764	-0.895	24.680	0.003	0.003	0.000	0.000	0.000	0.000
65	D	253	THR	0	-0.011	-0.023	27.910	-0.006	-0.006	0.000	0.000	0.000	0.000
66	D	254	LEU	0	-0.016	-0.006	29.932	-0.003	-0.003	0.000	0.000	0.000	0.000
67	D	255	THR	0	-0.104	-0.060	29.341	-0.005	-0.005	0.000	0.000	0.000	0.000
68	D	256	ASP	-1	-0.798	-0.903	28.251	-0.031	-0.031	0.000	0.000	0.000	0.000
69	D	257	SER	0	-0.044	-0.010	31.308	-0.002	-0.002	0.000	0.000	0.000	0.000
70	D	258	LYS	1	0.942	0.969	34.584	0.015	0.015	0.000	0.000	0.000	0.000
71	D	259	THR	0	-0.042	-0.038	32.502	-0.002	-0.002	0.000	0.000	0.000	0.000
72	D	260	ALA	0	-0.021	0.009	34.564	-0.002	-0.002	0.000	0.000	0.000	0.000
73	D	261	LYS	1	0.841	0.921	36.237	0.010	0.010	0.000	0.000	0.000	0.000
74	D	332	ASP	-1	-0.987	-1.003	51.586	0.034	0.034	0.000	0.000	0.000	0.000
75	D	333	ASP	-1	-0.805	-0.912	44.652	0.049	0.049	0.000	0.000	0.000	0.000
76	D	334	GLN	0	-0.082	-0.039	43.480	-0.002	-0.002	0.000	0.000	0.000	0.000
77	D	335	LEU	0	-0.031	-0.014	42.944	0.002	0.002	0.000	0.000	0.000	0.000
78	D	336	TRP	0	-0.039	0.003	35.273	0.003	0.003	0.000	0.000	0.000	0.000
79	D	337	HIS	0	0.037	0.015	37.325	-0.002	-0.002	0.000	0.000	0.000	0.000
80	D	338	ALA	0	-0.027	-0.026	32.233	0.002	0.002	0.000	0.000	0.000	0.000
81	D	339	LEU	0	0.076	0.033	30.554	-0.001	-0.001	0.000	0.000	0.000	0.000
82	D	340	ASP	-1	-0.770	-0.866	25.866	0.148	0.148	0.000	0.000	0.000	0.000
83	D	341	LEU	0	0.017	0.013	26.117	-0.004	-0.004	0.000	0.000	0.000	0.000
84	D	342	SER	0	-0.008	-0.015	21.634	0.016	0.016	0.000	0.000	0.000	0.000
85	D	343	ASN	0	-0.056	-0.045	18.192	0.022	0.022	0.000	0.000	0.000	0.000
86	D	344	LEU	0	0.006	0.018	20.238	0.004	0.004	0.000	0.000	0.000	0.000
87	D	345	GLN	0	-0.051	-0.005	16.796	-0.032	-0.032	0.000	0.000	0.000	0.000
88	D	346	ILE	0	-0.014	-0.020	19.669	0.009	0.009	0.000	0.000	0.000	0.000
89	D	347	PHE	0	0.043	0.009	19.620	0.023	0.023	0.000	0.000	0.000	0.000
90	D	348	ASN	0	-0.038	-0.013	21.087	-0.018	-0.018	0.000	0.000	0.000	0.000
91	D	349	ILE	0	0.039	0.014	24.552	0.000	0.000	0.000	0.000	0.000	0.000
92	D	350	SER	0	0.037	0.032	27.495	-0.011	-0.011	0.000	0.000	0.000	0.000
93	D	351	ALA	0	0.072	0.013	31.220	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	352	ASN	0	-0.028	-0.029	32.679	-0.011	-0.011	0.000	0.000	0.000	0.000
95	D	353	ILE	0	0.031	0.017	28.966	-0.005	-0.005	0.000	0.000	0.000	0.000
96	D	354	PHE	0	0.009	0.000	28.182	-0.002	-0.002	0.000	0.000	0.000	0.000
97	D	355	LYS	1	0.944	0.976	34.137	-0.077	-0.077	0.000	0.000	0.000	0.000
98	D	356	TYR	0	-0.048	-0.005	35.833	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	357	ASP	-1	-0.814	-0.920	36.748	0.057	0.057	0.000	0.000	0.000	0.000
100	D	358	PHE	0	-0.007	0.012	38.254	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	359	LEU	0	-0.065	-0.020	33.021	0.001	0.001	0.000	0.000	0.000	0.000
102	D	360	THR	0	0.001	-0.014	34.700	-0.002	-0.002	0.000	0.000	0.000	0.000
103	D	361	ARG	1	0.834	0.894	30.575	-0.061	-0.061	0.000	0.000	0.000	0.000
104	D	362	LEU	0	0.047	0.046	27.706	0.004	0.004	0.000	0.000	0.000	0.000
105	D	363	TYR	0	-0.006	-0.010	24.639	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	364	LEU	0	0.021	0.000	23.066	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	365	ASN	0	0.017	0.029	18.908	0.008	0.008	0.000	0.000	0.000	0.000
108	D	366	GLY	0	0.056	0.016	16.270	-0.017	-0.017	0.000	0.000	0.000	0.000
109	D	367	ASN	0	-0.072	-0.028	17.348	0.033	0.033	0.000	0.000	0.000	0.000
110	D	368	SER	0	0.019	-0.022	16.208	0.094	0.094	0.000	0.000	0.000	0.000
111	D	369	LEU	0	-0.025	-0.007	17.219	-0.006	-0.006	0.000	0.000	0.000	0.000
112	D	370	THR	0	0.049	0.015	16.537	0.026	0.026	0.000	0.000	0.000	0.000
113	D	371	GLU	-1	-0.966	-0.976	18.232	0.138	0.138	0.000	0.000	0.000	0.000
114	D	372	LEU	0	-0.017	-0.022	21.417	0.010	0.010	0.000	0.000	0.000	0.000
115	D	373	PRO	0	0.041	0.026	24.011	-0.009	-0.009	0.000	0.000	0.000	0.000
116	D	374	ALA	0	0.111	0.046	27.511	-0.003	-0.003	0.000	0.000	0.000	0.000
117	D	375	GLU	-1	-0.907	-0.951	30.008	0.080	0.080	0.000	0.000	0.000	0.000
118	D	376	ILE	0	-0.020	-0.010	27.913	-0.004	-0.004	0.000	0.000	0.000	0.000
119	D	377	LYS	1	0.791	0.876	30.666	-0.076	-0.076	0.000	0.000	0.000	0.000
120	D	378	ASN	0	0.009	0.006	33.485	-0.008	-0.008	0.000	0.000	0.000	0.000
121	D	379	LEU	0	-0.036	0.010	31.252	-0.002	-0.002	0.000	0.000	0.000	0.000
122	D	380	SER	0	0.072	0.028	34.410	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	381	ASN	0	-0.024	-0.016	36.383	-0.006	-0.006	0.000	0.000	0.000	0.000
124	D	382	LEU	0	-0.045	-0.010	29.104	-0.001	-0.001	0.000	0.000	0.000	0.000
125	D	383	ARG	1	0.845	0.900	32.908	-0.047	-0.047	0.000	0.000	0.000	0.000
126	D	384	VAL	0	-0.110	-0.046	27.953	-0.004	-0.004	0.000	0.000	0.000	0.000
127	D	385	LEU	0	0.079	0.048	24.871	0.003	0.003	0.000	0.000	0.000	0.000
128	D	386	ASP	-1	-0.775	-0.855	20.625	0.168	0.168	0.000	0.000	0.000	0.000
129	D	387	LEU	0	0.057	0.022	20.127	0.007	0.007	0.000	0.000	0.000	0.000
130	D	388	SER	0	-0.020	-0.018	16.527	0.025	0.025	0.000	0.000	0.000	0.000
131	D	389	HIS	0	-0.008	-0.015	11.877	-0.091	-0.091	0.000	0.000	0.000	0.000
132	D	390	ASN	0	-0.082	-0.015	14.449	0.056	0.056	0.000	0.000	0.000	0.000
133	D	391	ARG	1	0.821	0.892	12.438	-0.514	-0.514	0.000	0.000	0.000	0.000
134	D	392	LEU	0	0.003	0.018	14.291	-0.023	-0.023	0.000	0.000	0.000	0.000
135	D	393	THR	0	0.061	0.018	14.846	0.002	0.002	0.000	0.000	0.000	0.000
136	D	394	SER	0	-0.018	-0.008	16.039	-0.034	-0.034	0.000	0.000	0.000	0.000
137	D	395	LEU	0	0.002	-0.004	19.154	0.016	0.016	0.000	0.000	0.000	0.000
138	D	396	PRO	0	0.009	0.019	22.069	-0.009	-0.009	0.000	0.000	0.000	0.000
139	D	397	ALA	0	0.101	0.035	25.535	-0.006	-0.006	0.000	0.000	0.000	0.000
140	D	398	GLU	-1	-0.802	-0.890	28.706	0.078	0.078	0.000	0.000	0.000	0.000
141	D	399	LEU	0	0.022	-0.003	25.578	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	400	GLY	0	-0.059	-0.022	29.619	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	401	SER	0	0.047	0.004	31.841	-0.006	-0.006	0.000	0.000	0.000	0.000
144	D	402	CYS	0	-0.073	-0.008	31.191	0.000	0.000	0.000	0.000	0.000	0.000
145	D	403	PHE	0	0.017	-0.010	32.919	0.000	0.000	0.000	0.000	0.000	0.000
146	D	404	GLN	0	0.011	0.015	34.991	-0.006	-0.006	0.000	0.000	0.000	0.000
147	D	405	LEU	0	-0.037	-0.002	28.630	0.000	0.000	0.000	0.000	0.000	0.000
148	D	406	LYS	1	0.855	0.932	31.548	-0.041	-0.041	0.000	0.000	0.000	0.000
149	D	407	TYR	0	-0.032	-0.038	26.724	-0.005	-0.005	0.000	0.000	0.000	0.000
150	D	408	PHE	0	0.030	0.020	23.270	0.007	0.007	0.000	0.000	0.000	0.000
151	D	409	TYR	0	-0.035	-0.024	20.467	-0.011	-0.011	0.000	0.000	0.000	0.000
152	D	410	PHE	0	0.060	0.016	17.106	0.010	0.010	0.000	0.000	0.000	0.000
153	D	411	PHE	0	0.049	0.037	14.943	0.008	0.008	0.000	0.000	0.000	0.000
154	D	412	ASP	-1	-0.860	-0.925	9.615	0.804	0.804	0.000	0.000	0.000	0.000
155	D	413	ASN	0	-0.092	-0.018	11.117	0.151	0.151	0.000	0.000	0.000	0.000
156	D	414	MET	0	-0.012	-0.023	8.544	0.009	0.009	0.000	0.000	0.000	0.000
157	D	415	VAL	0	-0.013	0.004	12.443	-0.031	-0.031	0.000	0.000	0.000	0.000
158	D	416	THR	0	0.033	0.011	14.845	-0.017	-0.017	0.000	0.000	0.000	0.000
159	D	417	THR	0	-0.056	-0.055	16.765	-0.022	-0.022	0.000	0.000	0.000	0.000
160	D	418	LEU	0	-0.033	-0.004	20.505	0.015	0.015	0.000	0.000	0.000	0.000
161	D	419	PRO	0	-0.006	0.002	23.149	-0.007	-0.007	0.000	0.000	0.000	0.000
162	D	420	TRP	0	0.009	0.004	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
163	D	421	GLU	-1	-0.781	-0.856	28.525	0.048	0.048	0.000	0.000	0.000	0.000
164	D	422	PHE	0	-0.024	-0.016	23.756	-0.006	-0.006	0.000	0.000	0.000	0.000
165	D	423	GLY	0	0.022	0.000	29.167	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	424	ASN	0	-0.012	-0.026	31.551	0.000	0.000	0.000	0.000	0.000	0.000
167	D	425	LEU	0	0.008	0.010	28.525	-0.001	-0.001	0.000	0.000	0.000	0.000
168	D	426	CYS	0	-0.018	-0.015	32.796	-0.003	-0.003	0.000	0.000	0.000	0.000
169	D	427	ASN	0	-0.024	-0.005	34.906	-0.005	-0.005	0.000	0.000	0.000	0.000
170	D	428	LEU	0	-0.035	-0.001	26.809	0.000	0.000	0.000	0.000	0.000	0.000
171	D	429	GLN	0	-0.001	0.004	30.853	-0.001	-0.001	0.000	0.000	0.000	0.000
172	D	430	PHE	0	-0.018	-0.024	22.038	-0.006	-0.006	0.000	0.000	0.000	0.000
173	D	431	LEU	0	0.063	0.035	22.581	0.008	0.008	0.000	0.000	0.000	0.000
174	D	432	GLY	0	-0.020	-0.005	20.746	-0.014	-0.014	0.000	0.000	0.000	0.000
175	D	433	VAL	0	0.011	-0.011	17.834	0.021	0.021	0.000	0.000	0.000	0.000
176	D	434	GLU	-1	-0.825	-0.870	12.623	-0.110	-0.110	0.000	0.000	0.000	0.000
177	D	435	GLY	0	0.011	0.002	11.822	0.022	0.022	0.000	0.000	0.000	0.000
178	D	436	ASN	0	0.003	-0.032	12.070	0.122	0.122	0.000	0.000	0.000	0.000
179	D	437	PRO	0	-0.010	0.026	10.711	-0.059	-0.059	0.000	0.000	0.000	0.000
180	D	438	LEU	0	0.004	-0.010	12.603	0.004	0.004	0.000	0.000	0.000	0.000
181	D	439	GLU	-1	-0.779	-0.872	15.897	-0.024	-0.024	0.000	0.000	0.000	0.000
182	D	440	LYS	1	0.811	0.900	13.696	0.208	0.208	0.000	0.000	0.000	0.000
183	D	441	GLN	0	-0.046	-0.021	18.466	-0.005	-0.005	0.000	0.000	0.000	0.000
184	D	442	PHE	0	0.113	0.032	20.702	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	443	LEU	0	0.002	0.000	16.139	0.000	0.000	0.000	0.000	0.000	0.000
186	D	444	LYS	1	0.967	0.982	20.722	0.079	0.079	0.000	0.000	0.000	0.000
187	D	445	ILE	0	-0.044	-0.004	23.252	0.001	0.001	0.000	0.000	0.000	0.000
188	D	446	LEU	0	0.004	0.021	20.964	0.003	0.003	0.000	0.000	0.000	0.000
189	D	447	THR	0	-0.009	-0.019	21.702	-0.003	-0.003	0.000	0.000	0.000	0.000
190	D	448	GLU	-1	-0.888	-0.946	24.512	-0.046	-0.046	0.000	0.000	0.000	0.000
191	D	449	LYS	1	0.882	0.951	28.008	0.038	0.038	0.000	0.000	0.000	0.000
192	D	450	SER	0	-0.034	-0.013	27.168	0.008	0.008	0.000	0.000	0.000	0.000
193	D	451	VAL	0	0.041	0.013	25.731	0.001	0.001	0.000	0.000	0.000	0.000
194	D	452	THR	0	0.029	0.011	27.927	0.002	0.002	0.000	0.000	0.000	0.000
195	D	453	GLY	0	0.029	0.031	30.547	0.001	0.001	0.000	0.000	0.000	0.000
196	D	454	LEU	0	-0.021	-0.011	24.086	0.000	0.000	0.000	0.000	0.000	0.000
197	D	455	ILE	0	0.000	0.008	28.177	0.003	0.003	0.000	0.000	0.000	0.000
198	D	456	PHE	0	0.001	-0.024	30.527	0.002	0.002	0.000	0.000	0.000	0.000
199	D	457	TYR	0	-0.028	-0.010	26.578	0.001	0.001	0.000	0.000	0.000	0.000
200	D	458	LEU	0	-0.031	-0.020	26.169	0.001	0.001	0.000	0.000	0.000	0.000
201	D	459	ARG	1	0.754	0.870	30.579	-0.006	-0.006	0.000	0.000	0.000	0.000
202	D	460	ASP	-1	-0.747	-0.833	34.190	0.006	0.006	0.000	0.000	0.000	0.000
203	D	461	ASN	0	-0.077	-0.041	32.319	-0.005	-0.005	0.000	0.000	0.000	0.000
204	D	462	ARG	1	0.877	0.967	32.590	-0.023	-0.023	0.000	0.000	0.000	0.000
205	D	463	PRO	0	-0.011	0.001	31.641	-0.003	-0.003	0.000	0.000	0.000	0.000
206	D	464	GLU	-1	-0.836	-0.914	34.430	0.015	0.015	0.000	0.000	0.000	0.000
207	D	465	ILE	0	-0.054	-0.017	35.145	0.003	0.003	0.000	0.000	0.000	0.000
208	D	466	PRO	0	-0.001	0.003	38.880	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	467	LEU	0	0.026	0.008	41.874	0.002	0.002	0.000	0.000	0.000	0.000
210	D	468	PRO	0	-0.008	0.012	43.874	-0.002	-0.002	0.000	0.000	0.000	0.000
211	D	469	HIS	1	0.842	0.894	46.192	-0.022	-0.022	0.000	0.000	0.000	0.000
212	D	470	GLU	-1	-0.854	-0.903	49.694	0.019	0.019	0.000	0.000	0.000	0.000
213	D	512	THR	0	-0.009	-0.009	55.696	0.000	0.000	0.000	0.000	0.000	0.000
214	D	513	LEU	0	-0.123	-0.064	50.194	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	514	CYS	0	0.012	0.021	54.390	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	515	GLN	0	-0.001	-0.006	49.865	0.001	0.001	0.000	0.000	0.000	0.000
217	D	516	HIS	0	-0.045	-0.041	53.001	0.000	0.000	0.000	0.000	0.000	0.000
218	D	517	TYR	0	-0.028	-0.030	53.422	0.000	0.000	0.000	0.000	0.000	0.000
219	D	518	ALA	0	0.021	0.036	50.182	0.001	0.001	0.000	0.000	0.000	0.000
220	D	519	THR	0	-0.030	-0.028	48.752	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	520	PRO	0	0.080	0.022	43.397	0.001	0.001	0.000	0.000	0.000	0.000
222	D	521	LYS	1	0.871	0.935	43.084	-0.007	-0.007	0.000	0.000	0.000	0.000
223	D	522	MET	0	-0.019	0.008	43.683	0.001	0.001	0.000	0.000	0.000	0.000
224	D	523	TYR	0	0.009	0.002	43.668	0.001	0.001	0.000	0.000	0.000	0.000
225	D	524	ARG	1	0.850	0.912	38.869	-0.011	-0.011	0.000	0.000	0.000	0.000
226	D	525	TYR	0	0.051	0.000	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
227	D	526	THR	0	0.010	0.003	38.080	0.000	0.000	0.000	0.000	0.000	0.000
228	D	527	PRO	0	-0.013	-0.005	38.391	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	528	SER	0	-0.062	-0.067	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
230	D	529	TRP	0	-0.003	-0.014	38.640	0.000	0.000	0.000	0.000	0.000	0.000
231	D	530	ALA	0	0.017	0.018	43.057	0.000	0.000	0.000	0.000	0.000	0.000
232	D	531	LEU	0	-0.027	-0.002	44.231	0.000	0.000	0.000	0.000	0.000	0.000
233	D	532	SER	0	-0.042	-0.034	46.028	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	533	TRP	0	0.075	0.010	48.158	0.000	0.000	0.000	0.000	0.000	0.000
235	D	534	ASP	-1	-0.904	-0.933	50.608	0.000	0.000	0.000	0.000	0.000	0.000
236	D	535	TYR	0	-0.005	-0.008	45.671	0.000	0.000	0.000	0.000	0.000	0.000
237	D	536	ARG	1	0.792	0.871	48.478	-0.008	-0.008	0.000	0.000	0.000	0.000
238	D	537	ARG	1	0.856	0.939	51.391	-0.001	-0.001	0.000	0.000	0.000	0.000
239	D	538	ASN	0	-0.029	-0.017	52.374	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	539	LYS	1	0.883	0.925	48.762	-0.007	-0.007	0.000	0.000	0.000	0.000
241	D	540	LEU	0	0.017	0.010	52.524	0.001	0.001	0.000	0.000	0.000	0.000
242	D	541	LYS	1	0.873	0.937	55.498	-0.003	-0.003	0.000	0.000	0.000	0.000
243	D	542	GLU	-1	-0.834	-0.902	52.108	0.006	0.006	0.000	0.000	0.000	0.000
244	D	543	GLN	0	0.011	0.009	53.541	0.001	0.001	0.000	0.000	0.000	0.000
245	D	544	ILE	0	0.013	0.006	55.988	0.000	0.000	0.000	0.000	0.000	0.000
246	D	545	LEU	0	-0.022	-0.011	59.502	0.000	0.000	0.000	0.000	0.000	0.000
247	D	546	SER	0	-0.098	-0.044	57.092	0.000	0.000	0.000	0.000	0.000	0.000
248	D	547	TYR	0	-0.073	-0.045	54.782	0.001	0.001	0.000	0.000	0.000	0.000
249	D	548	ASP	-1	-0.885	-0.936	61.075	0.007	0.007	0.000	0.000	0.000	0.000
250	D	549	SER	0	-0.072	-0.046	64.527	0.000	0.000	0.000	0.000	0.000	0.000
251	D	550	ASP	-1	-0.894	-0.953	66.257	0.008	0.008	0.000	0.000	0.000	0.000
252	D	551	LEU	0	-0.079	-0.043	68.470	0.000	0.000	0.000	0.000	0.000	0.000
253	D	552	LEU	0	0.014	0.024	63.105	0.001	0.001	0.000	0.000	0.000	0.000
254	D	553	CYS	0	-0.064	-0.025	65.617	0.000	0.000	0.000	0.000	0.000	0.000
255	D	554	LEU	0	0.028	0.016	61.110	0.001	0.001	0.000	0.000	0.000	0.000
256	D	555	GLN	0	0.114	0.037	57.263	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	556	GLU	-1	-0.787	-0.889	56.786	0.010	0.010	0.000	0.000	0.000	0.000
258	D	557	VAL	0	-0.003	0.002	60.470	0.000	0.000	0.000	0.000	0.000	0.000
259	D	558	GLU	-1	-0.854	-0.914	60.009	0.003	0.003	0.000	0.000	0.000	0.000
260	D	559	SER	0	-0.045	-0.034	61.981	0.000	0.000	0.000	0.000	0.000	0.000
261	D	560	LYS	1	0.766	0.856	63.000	-0.002	-0.002	0.000	0.000	0.000	0.000
262	D	561	THR	0	-0.012	-0.045	59.179	0.000	0.000	0.000	0.000	0.000	0.000
263	D	562	PHE	0	0.000	0.003	62.547	0.000	0.000	0.000	0.000	0.000	0.000
264	D	563	GLU	-1	-0.845	-0.904	65.288	0.003	0.003	0.000	0.000	0.000	0.000
265	D	564	GLU	-1	-0.831	-0.904	64.399	0.001	0.001	0.000	0.000	0.000	0.000
266	D	565	TYR	0	-0.083	-0.041	57.352	0.000	0.000	0.000	0.000	0.000	0.000
267	D	566	TRP	0	-0.027	-0.016	57.853	0.000	0.000	0.000	0.000	0.000	0.000
268	D	567	VAL	0	-0.015	0.006	64.499	0.000	0.000	0.000	0.000	0.000	0.000
269	D	568	PRO	0	-0.027	-0.003	65.399	0.000	0.000	0.000	0.000	0.000	0.000
270	D	576	THR	0	0.045	0.028	70.801	0.000	0.000	0.000	0.000	0.000	0.000
271	D	577	GLY	0	0.005	-0.009	70.229	0.000	0.000	0.000	0.000	0.000	0.000
272	D	578	ILE	0	-0.070	-0.026	71.242	-0.001	-0.001	0.000	0.000	0.000	0.000
273	D	579	PHE	0	0.031	0.032	65.432	0.000	0.000	0.000	0.000	0.000	0.000
274	D	596	VAL	0	-0.009	-0.002	62.704	0.000	0.000	0.000	0.000	0.000	0.000
275	D	597	ASP	-1	-0.758	-0.855	60.482	0.007	0.007	0.000	0.000	0.000	0.000
276	D	598	GLY	0	0.004	-0.013	63.134	0.000	0.000	0.000	0.000	0.000	0.000
277	D	599	CYS	0	-0.097	-0.043	63.791	0.001	0.001	0.000	0.000	0.000	0.000
278	D	600	CYS	0	-0.010	0.017	65.603	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	601	ILE	0	0.000	-0.006	66.693	0.001	0.001	0.000	0.000	0.000	0.000
280	D	602	PHE	0	0.020	-0.001	66.853	-0.001	-0.001	0.000	0.000	0.000	0.000
281	D	603	PHE	0	-0.011	0.010	69.301	0.000	0.000	0.000	0.000	0.000	0.000
282	D	766	LEU	0	0.014	0.008	54.143	-0.001	-0.001	0.000	0.000	0.000	0.000
283	D	767	PRO	0	-0.066	-0.030	48.969	0.000	0.000	0.000	0.000	0.000	0.000
284	D	768	PHE	0	-0.001	-0.012	47.044	0.001	0.001	0.000	0.000	0.000	0.000
285	D	769	THR	0	-0.016	-0.029	51.590	0.000	0.000	0.000	0.000	0.000	0.000
286	D	770	ASN	0	-0.011	0.001	49.432	-0.002	-0.002	0.000	0.000	0.000	0.000
287	D	771	PHE	0	0.029	0.017	41.885	0.001	0.001	0.000	0.000	0.000	0.000
288	D	772	THR	0	0.015	0.004	45.019	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	773	PRO	0	0.006	0.002	40.942	0.001	0.001	0.000	0.000	0.000	0.000
290	D	774	SER	0	-0.085	-0.036	42.941	0.002	0.002	0.000	0.000	0.000	0.000
291	D	775	PHE	0	0.006	-0.009	45.795	0.001	0.001	0.000	0.000	0.000	0.000
292	D	776	THR	0	-0.016	0.000	45.608	-0.001	-0.001	0.000	0.000	0.000	0.000
293	D	777	ASP	-1	-0.827	-0.901	47.864	0.027	0.027	0.000	0.000	0.000	0.000
294	D	778	VAL	0	-0.019	-0.013	51.451	-0.001	-0.001	0.000	0.000	0.000	0.000
295	D	779	ILE	0	-0.022	0.012	55.019	0.000	0.000	0.000	0.000	0.000	0.000
296	D	797	GLU	-1	-0.952	-1.001	51.433	0.026	0.026	0.000	0.000	0.000	0.000
297	D	798	VAL	0	-0.018	0.004	47.394	0.000	0.000	0.000	0.000	0.000	0.000
298	D	799	ASP	-1	-0.803	-0.913	44.427	0.031	0.031	0.000	0.000	0.000	0.000
299	D	800	PRO	0	0.020	0.003	44.502	0.000	0.000	0.000	0.000	0.000	0.000
300	D	801	GLU	-1	-0.975	-0.982	39.706	0.041	0.041	0.000	0.000	0.000	0.000
301	D	802	TYR	0	-0.029	-0.027	40.373	0.001	0.001	0.000	0.000	0.000	0.000
302	D	803	VAL	0	-0.030	-0.011	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
303	D	804	SER	0	-0.023	-0.010	38.267	0.002	0.002	0.000	0.000	0.000	0.000
304	D	805	LYS	1	0.822	0.885	32.418	-0.040	-0.040	0.000	0.000	0.000	0.000
305	D	806	PHE	0	-0.035	-0.007	36.501	-0.003	-0.003	0.000	0.000	0.000	0.000
306	D	807	ILE	0	-0.049	-0.033	37.006	0.002	0.002	0.000	0.000	0.000	0.000
307	D	808	GLY	0	0.024	0.012	39.896	0.000	0.000	0.000	0.000	0.000	0.000
308	D	809	PHE	0	-0.036	0.017	42.776	0.000	0.000	0.000	0.000	0.000	0.000
309	D	810	PRO	0	0.011	0.022	45.502	0.000	0.000	0.000	0.000	0.000	0.000
310	D	811	ASN	0	0.008	-0.031	40.067	0.001	0.001	0.000	0.000	0.000	0.000
311	D	812	ASP	-1	-0.836	-0.919	41.458	0.014	0.014	0.000	0.000	0.000	0.000
312	D	813	LYS	1	0.817	0.909	42.312	-0.016	-0.016	0.000	0.000	0.000	0.000
313	D	814	PHE	0	0.056	0.044	46.137	0.000	0.000	0.000	0.000	0.000	0.000
314	D	815	PRO	0	0.019	0.013	47.959	0.000	0.000	0.000	0.000	0.000	0.000
315	D	816	SER	0	-0.044	-0.040	50.120	-0.001	-0.001	0.000	0.000	0.000	0.000
316	D	817	ASP	-1	-0.751	-0.867	48.484	0.016	0.016	0.000	0.000	0.000	0.000
317	D	818	HIS	0	-0.023	-0.023	49.490	0.002	0.002	0.000	0.000	0.000	0.000
318	D	819	ILE	0	-0.033	0.009	50.474	-0.001	-0.001	0.000	0.000	0.000	0.000
319	D	820	PRO	0	0.007	0.012	53.403	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)