FMO DATABASE

FMODB ID: QVVYY

Calculation Name: 4B8C-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4B8C

Chain ID: K

ChEMBL ID:

UniProt ID: P31384

Base Structure: X-ray

Registration Date: 2023-09-21

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4832968.026587
FMO2-HF: Nuclear repulsion	4703171.585151
FMO2-HF: Total energy	-129796.441436
FMO2-MP2: Total energy	-130175.976242

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(K:134:VAL)

Summations of interaction energy for fragment #1(K: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.
-7.291	-2.208	0.354	-2.289	-3.146	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.016

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	K	136	ALA	0	-0.017	-0.007	3.585	-4.540	-1.903	-0.001	-1.340	-1.296	0.005
4	K	137	SER	0	0.014	0.003	3.121	-2.773	-1.514	0.120	-0.536	-0.843	-0.004
5	K	138	ASN	0	-0.033	-0.012	2.506	-0.775	0.303	0.236	-0.407	-0.906	0.000
6	K	139	PRO	0	0.080	0.046	5.336	0.321	0.430	-0.001	-0.006	-0.101	0.000
7	K	140	LEU	0	-0.028	-0.017	7.487	0.148	0.148	0.000	0.000	0.000	0.000
8	K	141	LEU	0	-0.015	-0.002	7.228	0.074	0.074	0.000	0.000	0.000	0.000
9	K	142	HIS	1	0.844	0.901	7.533	-0.695	-0.695	0.000	0.000	0.000	0.000
10	K	143	PRO	0	-0.020	0.001	11.195	-0.062	-0.062	0.000	0.000	0.000	0.000
11	K	145	HIS	0	-0.001	-0.021	13.317	0.031	0.031	0.000	0.000	0.000	0.000
12	K	146	LEU	0	-0.039	-0.008	7.955	0.025	0.025	0.000	0.000	0.000	0.000
13	K	147	ASP	-1	-0.923	-0.965	12.072	-0.319	-0.319	0.000	0.000	0.000	0.000
14	K	148	ASP	-1	-1.009	-0.979	14.494	-0.008	-0.008	0.000	0.000	0.000	0.000
15	K	149	PRO	0	0.027	0.010	16.166	-0.003	-0.003	0.000	0.000	0.000	0.000
16	K	150	SER	0	-0.046	-0.051	16.857	0.038	0.038	0.000	0.000	0.000	0.000
17	K	151	LEU	0	0.079	0.051	17.647	-0.001	-0.001	0.000	0.000	0.000	0.000
18	K	152	LEU	0	-0.012	-0.004	16.865	0.010	0.010	0.000	0.000	0.000	0.000
19	K	153	ASN	0	0.042	0.026	20.600	0.013	0.013	0.000	0.000	0.000	0.000
20	K	154	ASN	0	0.016	-0.008	22.927	0.006	0.006	0.000	0.000	0.000	0.000
21	K	155	PRO	0	0.003	-0.011	23.619	0.014	0.014	0.000	0.000	0.000	0.000
22	K	156	ILE	0	0.066	0.041	23.223	0.014	0.014	0.000	0.000	0.000	0.000
23	K	157	TRP	0	0.022	-0.012	14.682	0.002	0.002	0.000	0.000	0.000	0.000
24	K	158	LYS	1	0.862	0.967	19.363	-0.077	-0.077	0.000	0.000	0.000	0.000
25	K	159	LEU	0	0.033	0.006	20.787	0.032	0.032	0.000	0.000	0.000	0.000
26	K	160	GLN	0	-0.032	-0.008	18.435	0.036	0.036	0.000	0.000	0.000	0.000
27	K	161	LEU	0	0.007	0.012	14.775	0.040	0.040	0.000	0.000	0.000	0.000
28	K	162	HIS	0	-0.079	-0.030	17.479	0.067	0.067	0.000	0.000	0.000	0.000
29	K	163	LEU	0	0.019	0.018	19.637	0.033	0.033	0.000	0.000	0.000	0.000
30	K	164	ALA	0	0.032	0.041	15.150	0.020	0.020	0.000	0.000	0.000	0.000
31	K	165	ALA	0	-0.029	-0.013	15.305	0.090	0.090	0.000	0.000	0.000	0.000
32	K	166	VAL	0	-0.007	-0.018	16.308	0.017	0.017	0.000	0.000	0.000	0.000
33	K	167	SER	0	-0.083	-0.071	16.726	-0.020	-0.020	0.000	0.000	0.000	0.000
34	K	168	ALA	0	-0.013	-0.023	12.710	0.004	0.004	0.000	0.000	0.000	0.000
35	K	169	GLN	0	-0.068	-0.015	14.707	0.026	0.026	0.000	0.000	0.000	0.000
36	K	170	SER	0	-0.053	-0.038	17.143	-0.029	-0.029	0.000	0.000	0.000	0.000
37	K	171	LEU	0	0.026	0.016	12.970	-0.047	-0.047	0.000	0.000	0.000	0.000
38	K	172	GLY	0	-0.006	0.001	17.102	-0.017	-0.017	0.000	0.000	0.000	0.000
39	K	173	GLN	0	-0.003	-0.008	18.263	-0.075	-0.075	0.000	0.000	0.000	0.000
40	K	174	PRO	0	0.015	0.005	21.996	0.000	0.000	0.000	0.000	0.000	0.000
41	K	175	ASN	0	-0.003	-0.007	24.236	-0.014	-0.014	0.000	0.000	0.000	0.000
42	K	176	ILE	0	0.009	0.017	21.570	-0.021	-0.021	0.000	0.000	0.000	0.000
43	K	177	TYR	0	-0.036	-0.033	22.727	-0.024	-0.024	0.000	0.000	0.000	0.000
44	K	178	ALA	0	0.057	0.022	27.714	-0.016	-0.016	0.000	0.000	0.000	0.000
45	K	179	ARG	1	0.904	0.964	24.530	-0.242	-0.242	0.000	0.000	0.000	0.000
46	K	180	GLN	0	0.000	0.002	24.103	-0.025	-0.025	0.000	0.000	0.000	0.000
47	K	181	ASN	0	-0.048	-0.038	29.512	-0.008	-0.008	0.000	0.000	0.000	0.000
48	K	182	ALA	0	0.019	0.024	32.476	-0.011	-0.011	0.000	0.000	0.000	0.000
49	K	183	MET	0	-0.004	-0.009	28.124	-0.006	-0.006	0.000	0.000	0.000	0.000
50	K	184	LYS	1	0.852	0.925	30.572	-0.165	-0.165	0.000	0.000	0.000	0.000
51	K	185	LYS	1	0.949	0.997	34.686	-0.100	-0.100	0.000	0.000	0.000	0.000
52	K	186	TYR	0	-0.093	-0.051	36.596	-0.006	-0.006	0.000	0.000	0.000	0.000
53	K	187	LEU	0	0.009	0.013	34.565	-0.007	-0.007	0.000	0.000	0.000	0.000
54	K	242	CYS	0	-0.004	-0.001	25.324	0.003	0.003	0.000	0.000	0.000	0.000
55	K	243	THR	0	0.032	0.010	26.161	-0.023	-0.023	0.000	0.000	0.000	0.000
56	K	244	LYS	1	0.917	0.946	26.374	-0.186	-0.186	0.000	0.000	0.000	0.000
57	K	245	GLN	0	0.105	0.058	20.721	0.015	0.015	0.000	0.000	0.000	0.000
58	K	246	ALA	0	0.034	0.029	24.717	-0.009	-0.009	0.000	0.000	0.000	0.000
59	K	247	LEU	0	-0.018	-0.035	27.889	-0.009	-0.009	0.000	0.000	0.000	0.000
60	K	248	MET	0	-0.049	-0.001	24.360	-0.014	-0.014	0.000	0.000	0.000	0.000
61	K	249	GLU	-1	-0.747	-0.880	25.245	0.173	0.173	0.000	0.000	0.000	0.000
62	K	250	MET	0	-0.073	-0.040	27.081	-0.012	-0.012	0.000	0.000	0.000	0.000
63	K	251	ALA	0	0.009	0.002	29.463	-0.011	-0.011	0.000	0.000	0.000	0.000
64	K	252	ASP	-1	-0.760	-0.889	25.391	0.176	0.176	0.000	0.000	0.000	0.000
65	K	253	THR	0	-0.002	-0.009	28.520	-0.014	-0.014	0.000	0.000	0.000	0.000
66	K	254	LEU	0	0.025	-0.003	30.476	-0.012	-0.012	0.000	0.000	0.000	0.000
67	K	255	THR	0	-0.159	-0.065	30.057	-0.010	-0.010	0.000	0.000	0.000	0.000
68	K	256	ASP	-1	-0.845	-0.946	28.389	0.100	0.100	0.000	0.000	0.000	0.000
69	K	257	SER	0	-0.044	-0.012	31.673	-0.011	-0.011	0.000	0.000	0.000	0.000
70	K	258	LYS	1	0.925	0.955	35.216	-0.087	-0.087	0.000	0.000	0.000	0.000
71	K	259	THR	0	-0.084	-0.054	32.917	-0.006	-0.006	0.000	0.000	0.000	0.000
72	K	260	ALA	0	0.048	0.050	34.710	-0.003	-0.003	0.000	0.000	0.000	0.000
73	K	261	LYS	1	0.875	0.954	36.398	-0.064	-0.064	0.000	0.000	0.000	0.000
74	K	332	ASP	-1	-0.980	-1.004	52.723	0.050	0.050	0.000	0.000	0.000	0.000
75	K	333	ASP	-1	-0.884	-0.954	45.947	0.070	0.070	0.000	0.000	0.000	0.000
76	K	334	GLN	0	-0.080	-0.032	44.371	-0.004	-0.004	0.000	0.000	0.000	0.000
77	K	335	LEU	0	0.001	-0.007	43.367	0.005	0.005	0.000	0.000	0.000	0.000
78	K	336	TRP	0	-0.011	0.005	35.285	0.005	0.005	0.000	0.000	0.000	0.000
79	K	337	HIS	0	0.047	0.027	37.458	-0.002	-0.002	0.000	0.000	0.000	0.000
80	K	338	ALA	0	-0.047	-0.048	32.321	0.004	0.004	0.000	0.000	0.000	0.000
81	K	339	LEU	0	0.057	0.026	30.952	-0.002	-0.002	0.000	0.000	0.000	0.000
82	K	340	ASP	-1	-0.798	-0.847	26.733	0.220	0.220	0.000	0.000	0.000	0.000
83	K	341	LEU	0	0.033	0.011	25.753	-0.008	-0.008	0.000	0.000	0.000	0.000
84	K	342	SER	0	-0.044	-0.059	22.710	0.012	0.012	0.000	0.000	0.000	0.000
85	K	343	ASN	0	-0.030	-0.021	18.748	0.025	0.025	0.000	0.000	0.000	0.000
86	K	344	LEU	0	-0.026	0.002	20.813	-0.001	-0.001	0.000	0.000	0.000	0.000
87	K	345	GLN	0	-0.043	-0.025	17.215	-0.046	-0.046	0.000	0.000	0.000	0.000
88	K	346	ILE	0	0.000	0.035	19.970	-0.018	-0.018	0.000	0.000	0.000	0.000
89	K	347	PHE	0	0.049	-0.004	19.867	0.018	0.018	0.000	0.000	0.000	0.000
90	K	348	ASN	0	-0.053	-0.035	21.391	-0.021	-0.021	0.000	0.000	0.000	0.000
91	K	349	ILE	0	0.043	0.017	24.780	0.010	0.010	0.000	0.000	0.000	0.000
92	K	350	SER	0	0.016	0.038	27.677	-0.010	-0.010	0.000	0.000	0.000	0.000
93	K	351	ALA	0	0.118	0.036	31.409	0.005	0.005	0.000	0.000	0.000	0.000
94	K	352	ASN	0	-0.036	-0.033	32.954	0.000	0.000	0.000	0.000	0.000	0.000
95	K	353	ILE	0	0.005	0.010	28.994	-0.002	-0.002	0.000	0.000	0.000	0.000
96	K	354	PHE	0	0.031	0.004	28.330	0.002	0.002	0.000	0.000	0.000	0.000
97	K	355	LYS	1	0.923	0.973	34.327	-0.062	-0.062	0.000	0.000	0.000	0.000
98	K	356	TYR	0	-0.058	-0.007	35.936	-0.003	-0.003	0.000	0.000	0.000	0.000
99	K	357	ASP	-1	-0.831	-0.934	36.559	0.071	0.071	0.000	0.000	0.000	0.000
100	K	358	PHE	0	-0.017	0.006	38.471	0.002	0.002	0.000	0.000	0.000	0.000
101	K	359	LEU	0	-0.040	-0.019	32.891	0.005	0.005	0.000	0.000	0.000	0.000
102	K	360	THR	0	0.100	0.021	34.942	-0.001	-0.001	0.000	0.000	0.000	0.000
103	K	361	ARG	1	0.715	0.869	31.283	-0.111	-0.111	0.000	0.000	0.000	0.000
104	K	362	LEU	0	0.065	0.040	27.946	0.005	0.005	0.000	0.000	0.000	0.000
105	K	363	TYR	0	-0.021	-0.024	25.327	0.000	0.000	0.000	0.000	0.000	0.000
106	K	364	LEU	0	0.060	0.022	23.486	-0.004	-0.004	0.000	0.000	0.000	0.000
107	K	365	ASN	0	0.035	0.035	19.683	-0.019	-0.019	0.000	0.000	0.000	0.000
108	K	366	GLY	0	0.038	0.017	17.033	-0.012	-0.012	0.000	0.000	0.000	0.000
109	K	367	ASN	0	-0.084	-0.027	18.090	0.021	0.021	0.000	0.000	0.000	0.000
110	K	368	SER	0	-0.002	-0.042	16.562	0.068	0.068	0.000	0.000	0.000	0.000
111	K	369	LEU	0	-0.022	-0.003	17.595	-0.023	-0.023	0.000	0.000	0.000	0.000
112	K	370	THR	0	0.041	-0.001	17.789	0.018	0.018	0.000	0.000	0.000	0.000
113	K	371	GLU	-1	-0.950	-0.969	18.793	0.061	0.061	0.000	0.000	0.000	0.000
114	K	372	LEU	0	-0.026	-0.024	21.880	0.018	0.018	0.000	0.000	0.000	0.000
115	K	373	PRO	0	0.062	0.039	24.650	-0.010	-0.010	0.000	0.000	0.000	0.000
116	K	374	ALA	0	0.137	0.061	28.190	0.004	0.004	0.000	0.000	0.000	0.000
117	K	375	GLU	-1	-0.986	-0.996	30.369	0.066	0.066	0.000	0.000	0.000	0.000
118	K	376	ILE	0	0.013	0.012	27.965	0.001	0.001	0.000	0.000	0.000	0.000
119	K	377	LYS	1	0.926	0.968	31.282	-0.054	-0.054	0.000	0.000	0.000	0.000
120	K	378	ASN	0	-0.058	-0.033	33.758	-0.007	-0.007	0.000	0.000	0.000	0.000
121	K	379	LEU	0	-0.009	-0.006	31.244	0.000	0.000	0.000	0.000	0.000	0.000
122	K	380	SER	0	0.040	0.021	35.110	0.005	0.005	0.000	0.000	0.000	0.000
123	K	381	ASN	0	-0.007	0.012	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
124	K	382	LEU	0	-0.007	0.004	30.057	0.004	0.004	0.000	0.000	0.000	0.000
125	K	383	ARG	1	0.834	0.910	32.942	-0.085	-0.085	0.000	0.000	0.000	0.000
126	K	384	VAL	0	-0.040	-0.008	28.189	0.002	0.002	0.000	0.000	0.000	0.000
127	K	385	LEU	0	0.062	0.045	25.213	-0.005	-0.005	0.000	0.000	0.000	0.000
128	K	386	ASP	-1	-0.796	-0.849	21.196	0.318	0.318	0.000	0.000	0.000	0.000
129	K	387	LEU	0	0.034	0.002	20.406	-0.005	-0.005	0.000	0.000	0.000	0.000
130	K	388	SER	0	-0.024	-0.051	17.425	0.022	0.022	0.000	0.000	0.000	0.000
131	K	389	HIS	0	-0.043	-0.002	13.001	-0.102	-0.102	0.000	0.000	0.000	0.000
132	K	390	ASN	0	-0.070	-0.009	15.145	-0.001	-0.001	0.000	0.000	0.000	0.000
133	K	391	ARG	1	0.860	0.918	11.668	-0.523	-0.523	0.000	0.000	0.000	0.000
134	K	392	LEU	0	-0.021	0.011	14.643	-0.043	-0.043	0.000	0.000	0.000	0.000
135	K	393	THR	0	0.035	0.007	15.462	0.011	0.011	0.000	0.000	0.000	0.000
136	K	394	SER	0	-0.008	-0.004	16.578	-0.022	-0.022	0.000	0.000	0.000	0.000
137	K	395	LEU	0	0.001	-0.004	19.582	0.015	0.015	0.000	0.000	0.000	0.000
138	K	396	PRO	0	0.034	0.035	22.517	-0.011	-0.011	0.000	0.000	0.000	0.000
139	K	397	ALA	0	0.125	0.057	26.070	0.002	0.002	0.000	0.000	0.000	0.000
140	K	398	GLU	-1	-0.917	-0.965	29.018	0.062	0.062	0.000	0.000	0.000	0.000
141	K	399	LEU	0	0.013	-0.015	25.516	0.003	0.003	0.000	0.000	0.000	0.000
142	K	400	GLY	0	-0.015	-0.018	29.633	0.003	0.003	0.000	0.000	0.000	0.000
143	K	401	SER	0	-0.012	-0.007	31.891	-0.005	-0.005	0.000	0.000	0.000	0.000
144	K	402	CYS	0	-0.057	-0.023	31.155	-0.003	-0.003	0.000	0.000	0.000	0.000
145	K	403	PHE	0	0.038	0.012	33.608	0.006	0.006	0.000	0.000	0.000	0.000
146	K	404	GLN	0	-0.026	-0.009	35.144	0.001	0.001	0.000	0.000	0.000	0.000
147	K	405	LEU	0	-0.033	-0.004	28.712	0.004	0.004	0.000	0.000	0.000	0.000
148	K	406	LYS	1	0.902	0.957	32.117	-0.108	-0.108	0.000	0.000	0.000	0.000
149	K	407	TYR	0	-0.030	-0.028	27.316	-0.004	-0.004	0.000	0.000	0.000	0.000
150	K	408	PHE	0	0.018	0.005	22.949	0.000	0.000	0.000	0.000	0.000	0.000
151	K	409	TYR	0	0.002	-0.011	21.090	-0.012	-0.012	0.000	0.000	0.000	0.000
152	K	410	PHE	0	0.026	0.025	17.532	-0.005	-0.005	0.000	0.000	0.000	0.000
153	K	411	PHE	0	0.088	0.048	15.282	-0.013	-0.013	0.000	0.000	0.000	0.000
154	K	412	ASP	-1	-0.876	-0.942	10.256	1.191	1.191	0.000	0.000	0.000	0.000
155	K	413	ASN	0	-0.084	-0.024	11.154	-0.013	-0.013	0.000	0.000	0.000	0.000
156	K	414	MET	0	0.002	-0.011	8.382	0.034	0.034	0.000	0.000	0.000	0.000
157	K	415	VAL	0	0.031	0.033	12.808	-0.026	-0.026	0.000	0.000	0.000	0.000
158	K	416	THR	0	-0.004	0.004	15.215	0.003	0.003	0.000	0.000	0.000	0.000
159	K	417	THR	0	0.009	-0.005	17.363	-0.001	-0.001	0.000	0.000	0.000	0.000
160	K	418	LEU	0	-0.057	-0.028	21.133	0.015	0.015	0.000	0.000	0.000	0.000
161	K	419	PRO	0	0.017	0.002	23.693	-0.010	-0.010	0.000	0.000	0.000	0.000
162	K	420	TRP	0	0.042	0.051	26.643	-0.006	-0.006	0.000	0.000	0.000	0.000
163	K	421	GLU	-1	-0.855	-0.915	29.199	0.045	0.045	0.000	0.000	0.000	0.000
164	K	422	PHE	0	-0.034	-0.045	24.564	-0.003	-0.003	0.000	0.000	0.000	0.000
165	K	423	GLY	0	0.052	-0.009	29.589	-0.002	-0.002	0.000	0.000	0.000	0.000
166	K	424	ASN	0	-0.108	-0.049	31.613	-0.004	-0.004	0.000	0.000	0.000	0.000
167	K	425	LEU	0	-0.052	-0.018	29.096	-0.001	-0.001	0.000	0.000	0.000	0.000
168	K	426	CYS	0	0.028	-0.001	33.005	0.002	0.002	0.000	0.000	0.000	0.000
169	K	427	ASN	0	-0.052	-0.043	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
170	K	428	LEU	0	0.025	0.048	27.518	0.004	0.004	0.000	0.000	0.000	0.000
171	K	429	GLN	0	-0.080	-0.032	31.228	-0.008	-0.008	0.000	0.000	0.000	0.000
172	K	430	PHE	0	-0.003	-0.008	21.900	-0.004	-0.004	0.000	0.000	0.000	0.000
173	K	431	LEU	0	0.015	0.007	22.302	-0.003	-0.003	0.000	0.000	0.000	0.000
174	K	432	GLY	0	-0.024	-0.013	21.038	-0.004	-0.004	0.000	0.000	0.000	0.000
175	K	433	VAL	0	0.029	0.002	18.219	0.004	0.004	0.000	0.000	0.000	0.000
176	K	434	GLU	-1	-0.850	-0.847	13.227	0.447	0.447	0.000	0.000	0.000	0.000
177	K	435	GLY	0	0.127	-0.010	13.184	0.047	0.047	0.000	0.000	0.000	0.000
178	K	436	ASN	0	-0.132	-0.063	11.974	0.090	0.090	0.000	0.000	0.000	0.000
179	K	437	PRO	0	0.019	0.025	10.692	-0.024	-0.024	0.000	0.000	0.000	0.000
180	K	438	LEU	0	0.043	0.014	13.124	-0.018	-0.018	0.000	0.000	0.000	0.000
181	K	439	GLU	-1	-0.922	-0.969	16.348	-0.062	-0.062	0.000	0.000	0.000	0.000
182	K	440	LYS	1	0.915	0.938	14.180	0.126	0.126	0.000	0.000	0.000	0.000
183	K	441	GLN	0	-0.021	-0.017	19.009	0.015	0.015	0.000	0.000	0.000	0.000
184	K	442	PHE	0	0.110	0.041	21.510	0.008	0.008	0.000	0.000	0.000	0.000
185	K	443	LEU	0	-0.007	0.003	16.331	0.007	0.007	0.000	0.000	0.000	0.000
186	K	444	LYS	1	0.935	0.977	21.054	0.052	0.052	0.000	0.000	0.000	0.000
187	K	445	ILE	0	0.008	0.020	23.582	0.004	0.004	0.000	0.000	0.000	0.000
188	K	446	LEU	0	0.014	0.011	21.992	0.005	0.005	0.000	0.000	0.000	0.000
189	K	447	THR	0	-0.089	-0.064	21.607	0.007	0.007	0.000	0.000	0.000	0.000
190	K	448	GLU	-1	-0.884	-0.935	24.663	0.011	0.011	0.000	0.000	0.000	0.000
191	K	449	LYS	1	0.934	0.996	28.116	-0.028	-0.028	0.000	0.000	0.000	0.000
192	K	450	SER	0	-0.042	-0.020	27.528	0.005	0.005	0.000	0.000	0.000	0.000
193	K	451	VAL	0	0.091	0.040	26.713	-0.002	-0.002	0.000	0.000	0.000	0.000
194	K	452	THR	0	0.007	0.001	28.649	-0.006	-0.006	0.000	0.000	0.000	0.000
195	K	453	GLY	0	0.014	0.008	30.696	-0.007	-0.007	0.000	0.000	0.000	0.000
196	K	454	LEU	0	-0.007	-0.005	24.588	-0.007	-0.007	0.000	0.000	0.000	0.000
197	K	455	ILE	0	-0.012	0.003	28.792	-0.004	-0.004	0.000	0.000	0.000	0.000
198	K	456	PHE	0	-0.020	-0.024	30.698	-0.003	-0.003	0.000	0.000	0.000	0.000
199	K	457	TYR	0	-0.062	-0.010	27.486	-0.004	-0.004	0.000	0.000	0.000	0.000
200	K	458	LEU	0	-0.017	-0.005	27.002	-0.003	-0.003	0.000	0.000	0.000	0.000
201	K	459	ARG	1	0.773	0.879	31.157	-0.036	-0.036	0.000	0.000	0.000	0.000
202	K	460	ASP	-1	-0.788	-0.886	34.613	0.023	0.023	0.000	0.000	0.000	0.000
203	K	461	ASN	0	0.015	0.010	32.834	-0.001	-0.001	0.000	0.000	0.000	0.000
204	K	462	ARG	1	0.917	0.988	32.721	-0.029	-0.029	0.000	0.000	0.000	0.000
205	K	463	PRO	0	-0.028	-0.008	32.157	-0.003	-0.003	0.000	0.000	0.000	0.000
206	K	464	GLU	-1	-0.853	-0.944	34.948	0.006	0.006	0.000	0.000	0.000	0.000
207	K	465	ILE	0	-0.007	-0.005	35.427	0.000	0.000	0.000	0.000	0.000	0.000
208	K	466	PRO	0	-0.016	-0.004	39.088	0.001	0.001	0.000	0.000	0.000	0.000
209	K	467	LEU	0	0.043	0.003	42.294	0.002	0.002	0.000	0.000	0.000	0.000
210	K	468	PRO	0	-0.027	0.018	44.306	-0.002	-0.002	0.000	0.000	0.000	0.000
211	K	469	HIS	1	0.831	0.881	46.800	-0.008	-0.008	0.000	0.000	0.000	0.000
212	K	470	GLU	-1	-0.846	-0.889	50.264	0.008	0.008	0.000	0.000	0.000	0.000
213	K	512	THR	0	-0.015	-0.009	55.829	0.000	0.000	0.000	0.000	0.000	0.000
214	K	513	LEU	0	-0.107	-0.042	50.347	-0.001	-0.001	0.000	0.000	0.000	0.000
215	K	514	CYS	0	0.028	0.023	54.824	-0.001	-0.001	0.000	0.000	0.000	0.000
216	K	515	GLN	0	0.063	0.016	50.338	0.001	0.001	0.000	0.000	0.000	0.000
217	K	516	HIS	0	-0.098	-0.060	53.369	0.001	0.001	0.000	0.000	0.000	0.000
218	K	517	TYR	0	0.057	0.018	53.866	0.002	0.002	0.000	0.000	0.000	0.000
219	K	518	ALA	0	0.011	0.024	50.331	0.001	0.001	0.000	0.000	0.000	0.000
220	K	519	THR	0	-0.062	-0.027	48.552	0.001	0.001	0.000	0.000	0.000	0.000
221	K	520	PRO	0	0.133	0.042	44.058	0.002	0.002	0.000	0.000	0.000	0.000
222	K	521	LYS	1	0.839	0.903	43.934	-0.031	-0.031	0.000	0.000	0.000	0.000
223	K	522	MET	0	-0.029	0.001	43.981	0.003	0.003	0.000	0.000	0.000	0.000
224	K	523	TYR	0	0.028	0.036	43.894	0.002	0.002	0.000	0.000	0.000	0.000
225	K	524	ARG	1	0.901	0.949	39.053	-0.044	-0.044	0.000	0.000	0.000	0.000
226	K	525	TYR	0	0.030	0.012	38.190	0.002	0.002	0.000	0.000	0.000	0.000
227	K	526	THR	0	0.003	0.008	39.027	-0.002	-0.002	0.000	0.000	0.000	0.000
228	K	527	PRO	0	-0.024	0.009	38.541	0.001	0.001	0.000	0.000	0.000	0.000
229	K	528	SER	0	-0.064	-0.079	39.883	-0.003	-0.003	0.000	0.000	0.000	0.000
230	K	529	TRP	0	0.020	0.008	39.241	0.000	0.000	0.000	0.000	0.000	0.000
231	K	530	ALA	0	0.015	0.029	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
232	K	531	LEU	0	-0.052	-0.010	44.777	0.000	0.000	0.000	0.000	0.000	0.000
233	K	532	SER	0	-0.038	-0.043	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
234	K	533	TRP	0	0.058	0.013	48.818	-0.001	-0.001	0.000	0.000	0.000	0.000
235	K	534	ASP	-1	-0.907	-0.947	50.732	0.006	0.006	0.000	0.000	0.000	0.000
236	K	535	TYR	0	0.052	0.033	45.828	-0.002	-0.002	0.000	0.000	0.000	0.000
237	K	536	ARG	1	0.795	0.867	49.020	-0.018	-0.018	0.000	0.000	0.000	0.000
238	K	537	ARG	1	0.850	0.945	52.022	-0.009	-0.009	0.000	0.000	0.000	0.000
239	K	538	ASN	0	0.016	-0.003	52.575	0.000	0.000	0.000	0.000	0.000	0.000
240	K	539	LYS	1	0.795	0.904	49.450	-0.007	-0.007	0.000	0.000	0.000	0.000
241	K	540	LEU	0	0.042	0.019	53.087	0.000	0.000	0.000	0.000	0.000	0.000
242	K	541	LYS	1	0.911	0.963	55.982	-0.005	-0.005	0.000	0.000	0.000	0.000
243	K	542	GLU	-1	-0.830	-0.905	52.790	0.005	0.005	0.000	0.000	0.000	0.000
244	K	543	GLN	0	-0.005	0.005	53.621	0.000	0.000	0.000	0.000	0.000	0.000
245	K	544	ILE	0	0.007	-0.008	56.501	0.000	0.000	0.000	0.000	0.000	0.000
246	K	545	LEU	0	-0.049	-0.019	59.871	0.000	0.000	0.000	0.000	0.000	0.000
247	K	546	SER	0	-0.071	-0.023	57.741	0.000	0.000	0.000	0.000	0.000	0.000
248	K	547	TYR	0	-0.086	-0.044	54.907	0.000	0.000	0.000	0.000	0.000	0.000
249	K	548	ASP	-1	-0.845	-0.935	61.280	0.005	0.005	0.000	0.000	0.000	0.000
250	K	549	SER	0	-0.118	-0.045	64.431	0.000	0.000	0.000	0.000	0.000	0.000
251	K	550	ASP	-1	-0.851	-0.930	66.258	0.006	0.006	0.000	0.000	0.000	0.000
252	K	551	LEU	0	-0.067	-0.038	68.826	0.000	0.000	0.000	0.000	0.000	0.000
253	K	552	LEU	0	-0.017	0.006	63.537	0.001	0.001	0.000	0.000	0.000	0.000
254	K	553	CYS	0	-0.035	-0.012	65.665	0.000	0.000	0.000	0.000	0.000	0.000
255	K	554	LEU	0	0.010	0.007	61.324	0.001	0.001	0.000	0.000	0.000	0.000
256	K	555	GLN	0	0.088	0.000	57.039	-0.001	-0.001	0.000	0.000	0.000	0.000
257	K	556	GLU	-1	-0.706	-0.808	57.097	0.020	0.020	0.000	0.000	0.000	0.000
258	K	557	VAL	0	-0.087	-0.058	59.103	0.000	0.000	0.000	0.000	0.000	0.000
259	K	558	GLU	-1	-0.930	-0.978	60.069	0.013	0.013	0.000	0.000	0.000	0.000
260	K	559	SER	0	0.009	0.000	62.268	-0.001	-0.001	0.000	0.000	0.000	0.000
261	K	560	LYS	1	0.893	0.943	63.499	-0.010	-0.010	0.000	0.000	0.000	0.000
262	K	561	THR	0	-0.001	-0.016	59.629	-0.001	-0.001	0.000	0.000	0.000	0.000
263	K	562	PHE	0	0.032	0.012	63.018	0.000	0.000	0.000	0.000	0.000	0.000
264	K	563	GLU	-1	-0.984	-1.006	65.630	0.009	0.009	0.000	0.000	0.000	0.000
265	K	564	GLU	-1	-0.870	-0.914	64.373	0.007	0.007	0.000	0.000	0.000	0.000
266	K	565	TYR	0	-0.067	-0.046	57.437	-0.001	-0.001	0.000	0.000	0.000	0.000
267	K	566	TRP	0	-0.023	-0.030	58.964	-0.001	-0.001	0.000	0.000	0.000	0.000
268	K	567	VAL	0	-0.007	0.030	64.989	0.000	0.000	0.000	0.000	0.000	0.000
269	K	568	PRO	0	-0.037	-0.005	65.444	0.000	0.000	0.000	0.000	0.000	0.000
270	K	576	THR	0	-0.015	-0.018	72.080	0.000	0.000	0.000	0.000	0.000	0.000
271	K	577	GLY	0	0.013	0.008	71.063	0.000	0.000	0.000	0.000	0.000	0.000
272	K	578	ILE	0	-0.049	-0.023	71.647	0.000	0.000	0.000	0.000	0.000	0.000
273	K	579	PHE	0	0.040	0.032	66.817	0.001	0.001	0.000	0.000	0.000	0.000
274	K	596	VAL	0	-0.002	0.006	63.294	0.000	0.000	0.000	0.000	0.000	0.000
275	K	597	ASP	-1	-0.880	-0.959	60.778	0.017	0.017	0.000	0.000	0.000	0.000
276	K	598	GLY	0	-0.006	-0.006	63.691	0.000	0.000	0.000	0.000	0.000	0.000
277	K	599	CYS	0	-0.064	-0.029	64.166	0.001	0.001	0.000	0.000	0.000	0.000
278	K	600	CYS	0	-0.015	0.005	65.718	-0.001	-0.001	0.000	0.000	0.000	0.000
279	K	601	ILE	0	-0.004	0.000	67.336	0.000	0.000	0.000	0.000	0.000	0.000
280	K	602	PHE	0	0.013	0.019	66.090	0.000	0.000	0.000	0.000	0.000	0.000
281	K	603	PHE	0	0.020	0.006	69.968	0.000	0.000	0.000	0.000	0.000	0.000
282	K	766	LEU	0	0.012	0.016	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
283	K	767	PRO	0	-0.049	-0.022	49.437	0.001	0.001	0.000	0.000	0.000	0.000
284	K	768	PHE	0	0.034	-0.014	47.598	0.001	0.001	0.000	0.000	0.000	0.000
285	K	769	THR	0	-0.016	0.011	51.821	-0.001	-0.001	0.000	0.000	0.000	0.000
286	K	770	ASN	0	-0.021	-0.017	50.223	-0.002	-0.002	0.000	0.000	0.000	0.000
287	K	771	PHE	0	0.021	0.006	42.448	0.002	0.002	0.000	0.000	0.000	0.000
288	K	772	THR	0	0.014	-0.005	45.187	0.000	0.000	0.000	0.000	0.000	0.000
289	K	773	PRO	0	0.000	-0.012	41.064	0.001	0.001	0.000	0.000	0.000	0.000
290	K	774	SER	0	-0.088	-0.031	43.170	0.002	0.002	0.000	0.000	0.000	0.000
291	K	775	PHE	0	0.017	0.000	45.979	0.001	0.001	0.000	0.000	0.000	0.000
292	K	776	THR	0	-0.038	-0.009	45.800	-0.001	-0.001	0.000	0.000	0.000	0.000
293	K	777	ASP	-1	-0.849	-0.926	48.199	0.033	0.033	0.000	0.000	0.000	0.000
294	K	778	VAL	0	-0.034	-0.007	51.681	-0.001	-0.001	0.000	0.000	0.000	0.000
295	K	779	ILE	0	-0.035	-0.002	55.071	0.000	0.000	0.000	0.000	0.000	0.000
296	K	797	GLU	-1	-0.920	-1.000	50.167	0.020	0.020	0.000	0.000	0.000	0.000
297	K	798	VAL	0	-0.023	0.001	47.711	-0.001	-0.001	0.000	0.000	0.000	0.000
298	K	799	ASP	-1	-0.806	-0.927	44.677	0.017	0.017	0.000	0.000	0.000	0.000
299	K	800	PRO	0	0.039	0.015	45.006	0.001	0.001	0.000	0.000	0.000	0.000
300	K	801	GLU	-1	-0.961	-0.970	39.464	0.019	0.019	0.000	0.000	0.000	0.000
301	K	802	TYR	0	-0.031	-0.011	40.391	0.001	0.001	0.000	0.000	0.000	0.000
302	K	803	VAL	0	-0.032	-0.016	41.383	0.001	0.001	0.000	0.000	0.000	0.000
303	K	804	SER	0	-0.066	-0.038	38.496	0.004	0.004	0.000	0.000	0.000	0.000
304	K	805	LYS	1	0.921	0.952	32.706	-0.039	-0.039	0.000	0.000	0.000	0.000
305	K	806	PHE	0	-0.010	-0.004	37.048	-0.002	-0.002	0.000	0.000	0.000	0.000
306	K	807	ILE	0	-0.036	-0.011	37.008	0.002	0.002	0.000	0.000	0.000	0.000
307	K	808	GLY	0	0.002	0.003	39.921	0.002	0.002	0.000	0.000	0.000	0.000
308	K	809	PHE	0	-0.014	0.050	43.239	-0.001	-0.001	0.000	0.000	0.000	0.000
309	K	810	PRO	0	0.004	0.010	45.813	0.002	0.002	0.000	0.000	0.000	0.000
310	K	811	ASN	0	0.009	-0.032	40.583	0.003	0.003	0.000	0.000	0.000	0.000
311	K	812	ASP	-1	-0.889	-0.939	41.845	0.008	0.008	0.000	0.000	0.000	0.000
312	K	813	LYS	1	0.847	0.914	43.124	-0.009	-0.009	0.000	0.000	0.000	0.000
313	K	814	PHE	0	0.036	0.034	46.622	-0.001	-0.001	0.000	0.000	0.000	0.000
314	K	815	PRO	0	-0.014	0.002	48.654	0.002	0.002	0.000	0.000	0.000	0.000
315	K	816	SER	0	0.008	-0.033	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
316	K	817	ASP	-1	-0.769	-0.896	48.648	0.025	0.025	0.000	0.000	0.000	0.000
317	K	818	HIS	0	-0.078	-0.025	49.907	0.000	0.000	0.000	0.000	0.000	0.000
318	K	819	ILE	0	0.009	0.012	50.964	-0.001	-0.001	0.000	0.000	0.000	0.000
319	K	820	PRO	0	-0.007	0.009	54.046	0.000	0.000	0.000	0.000	0.000	0.000

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