FMO DATABASE

FMODB ID: KGG93

Calculation Name: 4B8C-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4830012.176845
FMO2-HF: Nuclear repulsion	4700212.170619
FMO2-HF: Total energy	-129800.006226
FMO2-MP2: Total energy	-130179.080433

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(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.
-4.291	0.527	0.527	-2.112	-3.234	-0.003

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 : 0.036 / q_NPA : 0.006

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	0.002	0.000	3.164	-3.496	-1.068	0.002	-1.157	-1.274	0.002
4	K	137	SER	0	0.001	0.000	2.875	-1.975	-0.646	0.353	-0.646	-1.036	-0.005
5	K	138	ASN	0	-0.010	-0.003	2.550	-0.032	0.921	0.173	-0.303	-0.824	0.000
6	K	139	PRO	0	0.064	0.036	5.369	0.278	0.386	-0.001	-0.006	-0.100	0.000
7	K	140	LEU	0	-0.027	-0.011	7.517	0.167	0.167	0.000	0.000	0.000	0.000
8	K	141	LEU	0	-0.034	-0.012	6.989	0.112	0.112	0.000	0.000	0.000	0.000
9	K	142	HIS	1	0.849	0.902	7.332	0.193	0.193	0.000	0.000	0.000	0.000
10	K	143	PRO	0	-0.001	0.003	11.227	-0.086	-0.086	0.000	0.000	0.000	0.000
11	K	145	HIS	0	-0.015	-0.018	13.006	0.010	0.010	0.000	0.000	0.000	0.000
12	K	146	LEU	0	-0.026	-0.009	8.090	0.004	0.004	0.000	0.000	0.000	0.000
13	K	147	ASP	-1	-0.874	-0.945	12.099	-0.417	-0.417	0.000	0.000	0.000	0.000
14	K	148	ASP	-1	-0.995	-0.976	14.550	-0.138	-0.138	0.000	0.000	0.000	0.000
15	K	149	PRO	0	0.036	0.013	16.209	0.015	0.015	0.000	0.000	0.000	0.000
16	K	150	SER	0	-0.049	-0.033	16.882	0.006	0.006	0.000	0.000	0.000	0.000
17	K	151	LEU	0	0.074	0.044	18.204	0.015	0.015	0.000	0.000	0.000	0.000
18	K	152	LEU	0	-0.030	-0.018	16.517	0.019	0.019	0.000	0.000	0.000	0.000
19	K	153	ASN	0	0.035	0.018	20.625	0.010	0.010	0.000	0.000	0.000	0.000
20	K	154	ASN	0	0.033	0.004	23.039	0.021	0.021	0.000	0.000	0.000	0.000
21	K	155	PRO	0	0.008	-0.011	23.646	0.000	0.000	0.000	0.000	0.000	0.000
22	K	156	ILE	0	0.057	0.037	23.504	0.008	0.008	0.000	0.000	0.000	0.000
23	K	157	TRP	0	0.015	-0.014	14.619	0.016	0.016	0.000	0.000	0.000	0.000
24	K	158	LYS	1	0.869	0.965	19.220	0.034	0.034	0.000	0.000	0.000	0.000
25	K	159	LEU	0	0.021	0.007	20.332	0.009	0.009	0.000	0.000	0.000	0.000
26	K	160	GLN	0	-0.024	-0.010	18.283	0.028	0.028	0.000	0.000	0.000	0.000
27	K	161	LEU	0	0.008	0.013	14.178	0.022	0.022	0.000	0.000	0.000	0.000
28	K	162	HIS	0	-0.085	-0.035	16.751	0.026	0.026	0.000	0.000	0.000	0.000
29	K	163	LEU	0	0.021	0.009	18.900	0.023	0.023	0.000	0.000	0.000	0.000
30	K	164	ALA	0	0.036	0.036	14.622	0.026	0.026	0.000	0.000	0.000	0.000
31	K	165	ALA	0	-0.030	-0.011	14.577	0.060	0.060	0.000	0.000	0.000	0.000
32	K	166	VAL	0	-0.024	-0.025	15.581	0.028	0.028	0.000	0.000	0.000	0.000
33	K	167	SER	0	-0.033	-0.028	16.409	0.006	0.006	0.000	0.000	0.000	0.000
34	K	168	ALA	0	-0.024	-0.017	12.163	0.025	0.025	0.000	0.000	0.000	0.000
35	K	169	GLN	0	-0.062	-0.015	14.124	0.035	0.035	0.000	0.000	0.000	0.000
36	K	170	SER	0	-0.058	-0.036	16.491	-0.001	-0.001	0.000	0.000	0.000	0.000
37	K	171	LEU	0	0.021	0.023	12.713	-0.008	-0.008	0.000	0.000	0.000	0.000
38	K	172	GLY	0	0.007	0.005	16.720	-0.022	-0.022	0.000	0.000	0.000	0.000
39	K	173	GLN	0	-0.013	-0.013	18.067	-0.045	-0.045	0.000	0.000	0.000	0.000
40	K	174	PRO	0	0.011	0.014	21.737	-0.005	-0.005	0.000	0.000	0.000	0.000
41	K	175	ASN	0	-0.040	-0.016	24.157	-0.015	-0.015	0.000	0.000	0.000	0.000
42	K	176	ILE	0	0.014	0.020	21.577	-0.023	-0.023	0.000	0.000	0.000	0.000
43	K	177	TYR	0	-0.002	-0.026	22.761	-0.028	-0.028	0.000	0.000	0.000	0.000
44	K	178	ALA	0	0.054	0.023	27.309	-0.015	-0.015	0.000	0.000	0.000	0.000
45	K	179	ARG	1	0.923	0.961	25.041	-0.181	-0.181	0.000	0.000	0.000	0.000
46	K	180	GLN	0	0.023	0.008	23.663	-0.016	-0.016	0.000	0.000	0.000	0.000
47	K	181	ASN	0	-0.008	-0.008	28.979	-0.008	-0.008	0.000	0.000	0.000	0.000
48	K	182	ALA	0	0.002	0.015	31.993	-0.008	-0.008	0.000	0.000	0.000	0.000
49	K	183	MET	0	-0.003	-0.007	27.946	-0.006	-0.006	0.000	0.000	0.000	0.000
50	K	184	LYS	1	0.850	0.919	29.875	-0.087	-0.087	0.000	0.000	0.000	0.000
51	K	185	LYS	1	0.949	0.997	34.076	-0.064	-0.064	0.000	0.000	0.000	0.000
52	K	186	TYR	0	-0.100	-0.054	35.840	-0.004	-0.004	0.000	0.000	0.000	0.000
53	K	187	LEU	0	0.022	0.019	33.731	-0.005	-0.005	0.000	0.000	0.000	0.000
54	K	242	CYS	0	0.001	-0.001	24.623	-0.001	-0.001	0.000	0.000	0.000	0.000
55	K	243	THR	0	0.033	0.012	25.485	-0.011	-0.011	0.000	0.000	0.000	0.000
56	K	244	LYS	1	0.854	0.905	25.738	-0.107	-0.107	0.000	0.000	0.000	0.000
57	K	245	GLN	0	0.093	0.062	19.820	-0.009	-0.009	0.000	0.000	0.000	0.000
58	K	246	ALA	0	0.040	0.025	24.163	-0.009	-0.009	0.000	0.000	0.000	0.000
59	K	247	LEU	0	-0.030	-0.031	27.381	-0.008	-0.008	0.000	0.000	0.000	0.000
60	K	248	MET	0	-0.019	0.008	23.814	-0.008	-0.008	0.000	0.000	0.000	0.000
61	K	249	GLU	-1	-0.766	-0.892	25.035	0.057	0.057	0.000	0.000	0.000	0.000
62	K	250	MET	0	-0.064	-0.019	26.485	-0.008	-0.008	0.000	0.000	0.000	0.000
63	K	251	ALA	0	0.009	0.002	28.692	-0.007	-0.007	0.000	0.000	0.000	0.000
64	K	252	ASP	-1	-0.768	-0.885	24.667	0.040	0.040	0.000	0.000	0.000	0.000
65	K	253	THR	0	0.025	-0.005	27.844	-0.008	-0.008	0.000	0.000	0.000	0.000
66	K	254	LEU	0	-0.012	-0.017	29.844	-0.006	-0.006	0.000	0.000	0.000	0.000
67	K	255	THR	0	-0.150	-0.071	29.424	-0.005	-0.005	0.000	0.000	0.000	0.000
68	K	256	ASP	-1	-0.820	-0.921	27.970	-0.004	-0.004	0.000	0.000	0.000	0.000
69	K	257	SER	0	-0.042	-0.004	31.189	-0.004	-0.004	0.000	0.000	0.000	0.000
70	K	258	LYS	1	0.924	0.951	34.479	-0.008	-0.008	0.000	0.000	0.000	0.000
71	K	259	THR	0	-0.067	-0.048	32.553	-0.003	-0.003	0.000	0.000	0.000	0.000
72	K	260	ALA	0	0.031	0.042	34.442	-0.003	-0.003	0.000	0.000	0.000	0.000
73	K	261	LYS	1	0.837	0.927	36.148	-0.006	-0.006	0.000	0.000	0.000	0.000
74	K	332	ASP	-1	-0.991	-1.014	52.523	0.039	0.039	0.000	0.000	0.000	0.000
75	K	333	ASP	-1	-0.878	-0.939	45.585	0.055	0.055	0.000	0.000	0.000	0.000
76	K	334	GLN	0	-0.078	-0.042	44.022	-0.003	-0.003	0.000	0.000	0.000	0.000
77	K	335	LEU	0	-0.008	-0.011	43.132	0.004	0.004	0.000	0.000	0.000	0.000
78	K	336	TRP	0	-0.021	0.004	35.358	0.003	0.003	0.000	0.000	0.000	0.000
79	K	337	HIS	0	0.046	0.030	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
80	K	338	ALA	0	-0.033	-0.025	32.058	0.002	0.002	0.000	0.000	0.000	0.000
81	K	339	LEU	0	0.052	0.016	30.881	-0.001	-0.001	0.000	0.000	0.000	0.000
82	K	340	ASP	-1	-0.797	-0.880	26.472	0.172	0.172	0.000	0.000	0.000	0.000
83	K	341	LEU	0	0.034	0.016	25.867	-0.003	-0.003	0.000	0.000	0.000	0.000
84	K	342	SER	0	-0.015	-0.018	22.309	0.018	0.018	0.000	0.000	0.000	0.000
85	K	343	ASN	0	-0.070	-0.056	18.780	0.022	0.022	0.000	0.000	0.000	0.000
86	K	344	LEU	0	-0.031	-0.001	20.838	0.000	0.000	0.000	0.000	0.000	0.000
87	K	345	GLN	0	-0.061	-0.029	16.946	-0.032	-0.032	0.000	0.000	0.000	0.000
88	K	346	ILE	0	0.013	0.029	19.936	-0.007	-0.007	0.000	0.000	0.000	0.000
89	K	347	PHE	0	0.045	0.002	19.978	0.018	0.018	0.000	0.000	0.000	0.000
90	K	348	ASN	0	-0.061	-0.034	21.370	-0.025	-0.025	0.000	0.000	0.000	0.000
91	K	349	ILE	0	0.051	0.023	24.759	0.004	0.004	0.000	0.000	0.000	0.000
92	K	350	SER	0	0.032	0.037	27.660	-0.009	-0.009	0.000	0.000	0.000	0.000
93	K	351	ALA	0	0.087	0.018	31.393	0.001	0.001	0.000	0.000	0.000	0.000
94	K	352	ASN	0	-0.032	-0.030	32.940	-0.004	-0.004	0.000	0.000	0.000	0.000
95	K	353	ILE	0	0.010	0.011	29.003	-0.004	-0.004	0.000	0.000	0.000	0.000
96	K	354	PHE	0	0.044	0.011	28.424	-0.002	-0.002	0.000	0.000	0.000	0.000
97	K	355	LYS	1	0.914	0.969	34.314	-0.069	-0.069	0.000	0.000	0.000	0.000
98	K	356	TYR	0	-0.049	-0.008	36.040	-0.003	-0.003	0.000	0.000	0.000	0.000
99	K	357	ASP	-1	-0.801	-0.917	36.546	0.061	0.061	0.000	0.000	0.000	0.000
100	K	358	PHE	0	-0.030	0.000	38.658	-0.001	-0.001	0.000	0.000	0.000	0.000
101	K	359	LEU	0	-0.037	-0.012	33.231	0.002	0.002	0.000	0.000	0.000	0.000
102	K	360	THR	0	0.043	0.014	35.242	-0.001	-0.001	0.000	0.000	0.000	0.000
103	K	361	ARG	1	0.795	0.889	30.899	-0.073	-0.073	0.000	0.000	0.000	0.000
104	K	362	LEU	0	0.057	0.031	28.115	0.003	0.003	0.000	0.000	0.000	0.000
105	K	363	TYR	0	-0.010	-0.015	25.145	-0.003	-0.003	0.000	0.000	0.000	0.000
106	K	364	LEU	0	0.060	0.021	23.569	0.001	0.001	0.000	0.000	0.000	0.000
107	K	365	ASN	0	0.014	0.029	19.419	-0.002	-0.002	0.000	0.000	0.000	0.000
108	K	366	GLY	0	0.054	0.030	16.991	-0.010	-0.010	0.000	0.000	0.000	0.000
109	K	367	ASN	0	-0.091	-0.043	18.050	0.027	0.027	0.000	0.000	0.000	0.000
110	K	368	SER	0	0.022	-0.027	16.523	0.072	0.072	0.000	0.000	0.000	0.000
111	K	369	LEU	0	-0.034	0.000	17.569	-0.007	-0.007	0.000	0.000	0.000	0.000
112	K	370	THR	0	0.045	0.005	17.108	0.021	0.021	0.000	0.000	0.000	0.000
113	K	371	GLU	-1	-0.975	-0.980	18.782	0.110	0.110	0.000	0.000	0.000	0.000
114	K	372	LEU	0	-0.023	-0.023	21.871	0.012	0.012	0.000	0.000	0.000	0.000
115	K	373	PRO	0	0.067	0.031	24.641	-0.010	-0.010	0.000	0.000	0.000	0.000
116	K	374	ALA	0	0.153	0.070	28.180	-0.001	-0.001	0.000	0.000	0.000	0.000
117	K	375	GLU	-1	-0.922	-0.959	30.362	0.071	0.071	0.000	0.000	0.000	0.000
118	K	376	ILE	0	0.024	0.015	28.314	-0.003	-0.003	0.000	0.000	0.000	0.000
119	K	377	LYS	1	0.843	0.926	31.273	-0.066	-0.066	0.000	0.000	0.000	0.000
120	K	378	ASN	0	-0.037	-0.026	33.752	-0.008	-0.008	0.000	0.000	0.000	0.000
121	K	379	LEU	0	-0.027	-0.008	31.335	0.000	0.000	0.000	0.000	0.000	0.000
122	K	380	SER	0	0.047	0.023	35.101	0.001	0.001	0.000	0.000	0.000	0.000
123	K	381	ASN	0	-0.011	0.004	36.762	-0.006	-0.006	0.000	0.000	0.000	0.000
124	K	382	LEU	0	-0.012	0.001	29.773	0.001	0.001	0.000	0.000	0.000	0.000
125	K	383	ARG	1	0.814	0.895	32.935	-0.056	-0.056	0.000	0.000	0.000	0.000
126	K	384	VAL	0	-0.075	-0.032	28.075	-0.002	-0.002	0.000	0.000	0.000	0.000
127	K	385	LEU	0	0.094	0.056	25.242	0.000	0.000	0.000	0.000	0.000	0.000
128	K	386	ASP	-1	-0.790	-0.863	21.047	0.205	0.205	0.000	0.000	0.000	0.000
129	K	387	LEU	0	0.035	0.005	20.495	0.006	0.006	0.000	0.000	0.000	0.000
130	K	388	SER	0	-0.026	-0.021	17.087	0.024	0.024	0.000	0.000	0.000	0.000
131	K	389	HIS	0	-0.040	-0.019	12.552	-0.084	-0.084	0.000	0.000	0.000	0.000
132	K	390	ASN	0	-0.072	-0.010	15.130	0.050	0.050	0.000	0.000	0.000	0.000
133	K	391	ARG	1	0.868	0.918	11.583	-0.614	-0.614	0.000	0.000	0.000	0.000
134	K	392	LEU	0	-0.021	0.011	14.630	-0.025	-0.025	0.000	0.000	0.000	0.000
135	K	393	THR	0	0.055	0.017	15.458	0.004	0.004	0.000	0.000	0.000	0.000
136	K	394	SER	0	-0.019	-0.015	16.576	-0.032	-0.032	0.000	0.000	0.000	0.000
137	K	395	LEU	0	-0.010	-0.005	19.583	0.015	0.015	0.000	0.000	0.000	0.000
138	K	396	PRO	0	-0.002	0.017	22.516	-0.008	-0.008	0.000	0.000	0.000	0.000
139	K	397	ALA	0	0.079	0.041	26.068	-0.004	-0.004	0.000	0.000	0.000	0.000
140	K	398	GLU	-1	-0.833	-0.911	29.019	0.068	0.068	0.000	0.000	0.000	0.000
141	K	399	LEU	0	-0.005	-0.032	25.518	0.002	0.002	0.000	0.000	0.000	0.000
142	K	400	GLY	0	-0.018	-0.019	29.630	-0.001	-0.001	0.000	0.000	0.000	0.000
143	K	401	SER	0	-0.007	0.003	31.891	-0.006	-0.006	0.000	0.000	0.000	0.000
144	K	402	CYS	0	-0.073	-0.020	31.472	0.000	0.000	0.000	0.000	0.000	0.000
145	K	403	PHE	0	0.046	0.004	33.604	0.001	0.001	0.000	0.000	0.000	0.000
146	K	404	GLN	0	-0.030	0.010	35.142	-0.004	-0.004	0.000	0.000	0.000	0.000
147	K	405	LEU	0	-0.023	0.007	28.862	0.001	0.001	0.000	0.000	0.000	0.000
148	K	406	LYS	1	0.901	0.961	32.037	-0.056	-0.056	0.000	0.000	0.000	0.000
149	K	407	TYR	0	-0.020	-0.025	27.010	-0.003	-0.003	0.000	0.000	0.000	0.000
150	K	408	PHE	0	0.027	0.011	23.433	0.005	0.005	0.000	0.000	0.000	0.000
151	K	409	TYR	0	-0.004	-0.019	20.728	-0.009	-0.009	0.000	0.000	0.000	0.000
152	K	410	PHE	0	0.018	0.022	17.676	0.009	0.009	0.000	0.000	0.000	0.000
153	K	411	PHE	0	0.091	0.051	15.067	-0.016	-0.016	0.000	0.000	0.000	0.000
154	K	412	ASP	-1	-0.879	-0.948	10.069	0.974	0.974	0.000	0.000	0.000	0.000
155	K	413	ASN	0	-0.076	-0.030	11.147	0.088	0.088	0.000	0.000	0.000	0.000
156	K	414	MET	0	-0.006	-0.004	8.639	-0.003	-0.003	0.000	0.000	0.000	0.000
157	K	415	VAL	0	0.052	0.028	12.809	-0.013	-0.013	0.000	0.000	0.000	0.000
158	K	416	THR	0	0.003	0.010	15.546	-0.013	-0.013	0.000	0.000	0.000	0.000
159	K	417	THR	0	-0.038	-0.053	17.373	-0.013	-0.013	0.000	0.000	0.000	0.000
160	K	418	LEU	0	-0.042	-0.021	21.142	0.015	0.015	0.000	0.000	0.000	0.000
161	K	419	PRO	0	0.018	0.001	23.699	-0.008	-0.008	0.000	0.000	0.000	0.000
162	K	420	TRP	0	0.026	0.034	26.648	-0.005	-0.005	0.000	0.000	0.000	0.000
163	K	421	GLU	-1	-0.714	-0.843	29.203	0.046	0.046	0.000	0.000	0.000	0.000
164	K	422	PHE	0	-0.038	-0.041	24.274	-0.005	-0.005	0.000	0.000	0.000	0.000
165	K	423	GLY	0	0.060	0.003	29.595	-0.001	-0.001	0.000	0.000	0.000	0.000
166	K	424	ASN	0	-0.037	-0.028	31.618	-0.004	-0.004	0.000	0.000	0.000	0.000
167	K	425	LEU	0	-0.076	-0.023	29.123	0.000	0.000	0.000	0.000	0.000	0.000
168	K	426	CYS	0	0.018	0.002	33.007	-0.001	-0.001	0.000	0.000	0.000	0.000
169	K	427	ASN	0	-0.061	-0.050	34.508	-0.004	-0.004	0.000	0.000	0.000	0.000
170	K	428	LEU	0	0.017	0.036	27.210	0.001	0.001	0.000	0.000	0.000	0.000
171	K	429	GLN	0	-0.065	-0.026	30.882	-0.003	-0.003	0.000	0.000	0.000	0.000
172	K	430	PHE	0	-0.001	-0.001	21.633	-0.005	-0.005	0.000	0.000	0.000	0.000
173	K	431	LEU	0	0.022	0.015	23.200	0.005	0.005	0.000	0.000	0.000	0.000
174	K	432	GLY	0	-0.018	-0.017	20.708	-0.012	-0.012	0.000	0.000	0.000	0.000
175	K	433	VAL	0	0.024	-0.007	18.675	0.013	0.013	0.000	0.000	0.000	0.000
176	K	434	GLU	-1	-0.830	-0.834	12.746	0.007	0.007	0.000	0.000	0.000	0.000
177	K	435	GLY	0	0.096	-0.012	13.073	0.034	0.034	0.000	0.000	0.000	0.000
178	K	436	ASN	0	-0.144	-0.064	11.976	0.090	0.090	0.000	0.000	0.000	0.000
179	K	437	PRO	0	0.039	0.027	10.822	-0.035	-0.035	0.000	0.000	0.000	0.000
180	K	438	LEU	0	0.023	0.002	13.136	0.007	0.007	0.000	0.000	0.000	0.000
181	K	439	GLU	-1	-0.847	-0.906	16.377	-0.054	-0.054	0.000	0.000	0.000	0.000
182	K	440	LYS	1	0.837	0.912	14.179	0.235	0.235	0.000	0.000	0.000	0.000
183	K	441	GLN	0	-0.016	-0.009	19.041	-0.001	-0.001	0.000	0.000	0.000	0.000
184	K	442	PHE	0	0.103	0.033	21.321	0.003	0.003	0.000	0.000	0.000	0.000
185	K	443	LEU	0	0.008	0.006	16.499	0.002	0.002	0.000	0.000	0.000	0.000
186	K	444	LYS	1	0.955	0.985	21.086	0.094	0.094	0.000	0.000	0.000	0.000
187	K	445	ILE	0	-0.015	0.004	23.616	0.003	0.003	0.000	0.000	0.000	0.000
188	K	446	LEU	0	0.011	0.009	21.917	0.004	0.004	0.000	0.000	0.000	0.000
189	K	447	THR	0	-0.076	-0.045	21.631	0.000	0.000	0.000	0.000	0.000	0.000
190	K	448	GLU	-1	-0.905	-0.966	24.696	-0.050	-0.050	0.000	0.000	0.000	0.000
191	K	449	LYS	1	0.952	1.003	28.130	0.026	0.026	0.000	0.000	0.000	0.000
192	K	450	SER	0	-0.061	-0.033	27.531	0.009	0.009	0.000	0.000	0.000	0.000
193	K	451	VAL	0	0.080	0.047	26.467	-0.002	-0.002	0.000	0.000	0.000	0.000
194	K	452	THR	0	0.034	0.013	28.649	-0.001	-0.001	0.000	0.000	0.000	0.000
195	K	453	GLY	0	0.010	0.015	30.762	-0.001	-0.001	0.000	0.000	0.000	0.000
196	K	454	LEU	0	-0.022	-0.015	24.447	-0.002	-0.002	0.000	0.000	0.000	0.000
197	K	455	ILE	0	-0.009	-0.001	28.820	0.001	0.001	0.000	0.000	0.000	0.000
198	K	456	PHE	0	-0.006	-0.020	30.705	0.001	0.001	0.000	0.000	0.000	0.000
199	K	457	TYR	0	-0.054	-0.012	27.112	0.000	0.000	0.000	0.000	0.000	0.000
200	K	458	LEU	0	-0.020	-0.010	26.871	0.000	0.000	0.000	0.000	0.000	0.000
201	K	459	ARG	1	0.728	0.857	31.167	-0.008	-0.008	0.000	0.000	0.000	0.000
202	K	460	ASP	-1	-0.728	-0.841	34.621	0.003	0.003	0.000	0.000	0.000	0.000
203	K	461	ASN	0	-0.023	0.004	32.819	-0.001	-0.001	0.000	0.000	0.000	0.000
204	K	462	ARG	1	0.915	0.982	32.732	-0.017	-0.017	0.000	0.000	0.000	0.000
205	K	463	PRO	0	-0.016	-0.005	32.153	-0.003	-0.003	0.000	0.000	0.000	0.000
206	K	464	GLU	-1	-0.852	-0.932	34.960	0.007	0.007	0.000	0.000	0.000	0.000
207	K	465	ILE	0	-0.023	-0.005	35.213	0.002	0.002	0.000	0.000	0.000	0.000
208	K	466	PRO	0	-0.007	0.001	39.222	0.000	0.000	0.000	0.000	0.000	0.000
209	K	467	LEU	0	0.035	0.005	42.302	0.002	0.002	0.000	0.000	0.000	0.000
210	K	468	PRO	0	-0.010	0.016	44.245	-0.002	-0.002	0.000	0.000	0.000	0.000
211	K	469	HIS	1	0.825	0.884	46.807	-0.015	-0.015	0.000	0.000	0.000	0.000
212	K	470	GLU	-1	-0.844	-0.891	50.270	0.013	0.013	0.000	0.000	0.000	0.000
213	K	512	THR	0	-0.001	0.004	55.880	0.000	0.000	0.000	0.000	0.000	0.000
214	K	513	LEU	0	-0.093	-0.044	50.384	-0.001	-0.001	0.000	0.000	0.000	0.000
215	K	514	CYS	0	0.004	0.011	54.829	-0.001	-0.001	0.000	0.000	0.000	0.000
216	K	515	GLN	0	0.054	0.013	50.295	0.001	0.001	0.000	0.000	0.000	0.000
217	K	516	HIS	0	-0.091	-0.051	53.376	0.000	0.000	0.000	0.000	0.000	0.000
218	K	517	TYR	0	0.030	0.008	53.871	0.001	0.001	0.000	0.000	0.000	0.000
219	K	518	ALA	0	-0.002	0.017	50.429	0.001	0.001	0.000	0.000	0.000	0.000
220	K	519	THR	0	-0.036	-0.016	48.770	0.000	0.000	0.000	0.000	0.000	0.000
221	K	520	PRO	0	0.114	0.031	43.915	0.001	0.001	0.000	0.000	0.000	0.000
222	K	521	LYS	1	0.839	0.914	43.939	-0.009	-0.009	0.000	0.000	0.000	0.000
223	K	522	MET	0	-0.037	-0.008	43.984	0.002	0.002	0.000	0.000	0.000	0.000
224	K	523	TYR	0	0.021	0.019	43.892	0.002	0.002	0.000	0.000	0.000	0.000
225	K	524	ARG	1	0.910	0.949	39.047	-0.015	-0.015	0.000	0.000	0.000	0.000
226	K	525	TYR	0	0.021	-0.005	38.197	0.000	0.000	0.000	0.000	0.000	0.000
227	K	526	THR	0	-0.016	-0.022	39.033	-0.001	-0.001	0.000	0.000	0.000	0.000
228	K	527	PRO	0	-0.013	0.007	38.481	-0.001	-0.001	0.000	0.000	0.000	0.000
229	K	528	SER	0	-0.066	-0.068	39.921	-0.001	-0.001	0.000	0.000	0.000	0.000
230	K	529	TRP	0	-0.006	-0.007	39.157	0.000	0.000	0.000	0.000	0.000	0.000
231	K	530	ALA	0	0.024	0.022	43.401	0.000	0.000	0.000	0.000	0.000	0.000
232	K	531	LEU	0	-0.053	-0.010	44.739	0.000	0.000	0.000	0.000	0.000	0.000
233	K	532	SER	0	-0.036	-0.034	46.538	0.000	0.000	0.000	0.000	0.000	0.000
234	K	533	TRP	0	0.067	0.010	48.828	0.000	0.000	0.000	0.000	0.000	0.000
235	K	534	ASP	-1	-0.901	-0.935	50.799	-0.003	-0.003	0.000	0.000	0.000	0.000
236	K	535	TYR	0	-0.006	0.000	46.010	-0.001	-0.001	0.000	0.000	0.000	0.000
237	K	536	ARG	1	0.797	0.872	49.058	-0.007	-0.007	0.000	0.000	0.000	0.000
238	K	537	ARG	1	0.871	0.951	52.032	0.001	0.001	0.000	0.000	0.000	0.000
239	K	538	ASN	0	-0.009	-0.016	52.878	0.000	0.000	0.000	0.000	0.000	0.000
240	K	539	LYS	1	0.833	0.914	49.443	-0.003	-0.003	0.000	0.000	0.000	0.000
241	K	540	LEU	0	0.042	0.017	53.096	0.000	0.000	0.000	0.000	0.000	0.000
242	K	541	LYS	1	0.872	0.929	55.991	0.000	0.000	0.000	0.000	0.000	0.000
243	K	542	GLU	-1	-0.806	-0.881	52.781	0.002	0.002	0.000	0.000	0.000	0.000
244	K	543	GLN	0	-0.009	0.001	53.901	0.001	0.001	0.000	0.000	0.000	0.000
245	K	544	ILE	0	-0.003	-0.016	56.509	0.000	0.000	0.000	0.000	0.000	0.000
246	K	545	LEU	0	-0.038	-0.012	59.876	0.000	0.000	0.000	0.000	0.000	0.000
247	K	546	SER	0	-0.078	-0.026	57.630	0.000	0.000	0.000	0.000	0.000	0.000
248	K	547	TYR	0	-0.071	-0.039	55.077	0.001	0.001	0.000	0.000	0.000	0.000
249	K	548	ASP	-1	-0.863	-0.942	61.287	0.004	0.004	0.000	0.000	0.000	0.000
250	K	549	SER	0	-0.100	-0.036	64.439	0.000	0.000	0.000	0.000	0.000	0.000
251	K	550	ASP	-1	-0.877	-0.935	66.264	0.006	0.006	0.000	0.000	0.000	0.000
252	K	551	LEU	0	-0.056	-0.032	68.879	0.000	0.000	0.000	0.000	0.000	0.000
253	K	552	LEU	0	-0.001	0.008	63.931	0.001	0.001	0.000	0.000	0.000	0.000
254	K	553	CYS	0	-0.053	-0.022	65.695	0.000	0.000	0.000	0.000	0.000	0.000
255	K	554	LEU	0	0.004	0.011	61.789	0.000	0.000	0.000	0.000	0.000	0.000
256	K	555	GLN	0	0.116	0.022	57.330	-0.001	-0.001	0.000	0.000	0.000	0.000
257	K	556	GLU	-1	-0.751	-0.849	57.221	0.010	0.010	0.000	0.000	0.000	0.000
258	K	557	VAL	0	-0.085	-0.054	59.120	0.000	0.000	0.000	0.000	0.000	0.000
259	K	558	GLU	-1	-0.867	-0.924	60.143	0.003	0.003	0.000	0.000	0.000	0.000
260	K	559	SER	0	0.028	0.007	62.275	0.000	0.000	0.000	0.000	0.000	0.000
261	K	560	LYS	1	0.810	0.883	63.803	-0.001	-0.001	0.000	0.000	0.000	0.000
262	K	561	THR	0	-0.027	-0.052	59.744	0.000	0.000	0.000	0.000	0.000	0.000
263	K	562	PHE	0	0.010	-0.002	63.027	0.000	0.000	0.000	0.000	0.000	0.000
264	K	563	GLU	-1	-0.918	-0.946	65.639	0.002	0.002	0.000	0.000	0.000	0.000
265	K	564	GLU	-1	-0.833	-0.907	64.447	0.000	0.000	0.000	0.000	0.000	0.000
266	K	565	TYR	0	-0.066	-0.037	57.946	0.000	0.000	0.000	0.000	0.000	0.000
267	K	566	TRP	0	-0.011	-0.021	58.561	0.000	0.000	0.000	0.000	0.000	0.000
268	K	567	VAL	0	-0.011	0.024	64.999	0.000	0.000	0.000	0.000	0.000	0.000
269	K	568	PRO	0	-0.030	0.000	65.403	0.000	0.000	0.000	0.000	0.000	0.000
270	K	576	THR	0	0.057	0.030	71.224	0.000	0.000	0.000	0.000	0.000	0.000
271	K	577	GLY	0	-0.043	-0.027	71.043	0.000	0.000	0.000	0.000	0.000	0.000
272	K	578	ILE	0	-0.065	-0.030	71.626	0.000	0.000	0.000	0.000	0.000	0.000
273	K	579	PHE	0	0.042	0.027	66.357	0.000	0.000	0.000	0.000	0.000	0.000
274	K	596	VAL	0	-0.018	-0.004	63.278	0.000	0.000	0.000	0.000	0.000	0.000
275	K	597	ASP	-1	-0.849	-0.934	60.740	0.007	0.007	0.000	0.000	0.000	0.000
276	K	598	GLY	0	-0.014	-0.005	63.696	0.000	0.000	0.000	0.000	0.000	0.000
277	K	599	CYS	0	-0.076	-0.036	64.170	0.001	0.001	0.000	0.000	0.000	0.000
278	K	600	CYS	0	-0.035	0.002	65.932	-0.001	-0.001	0.000	0.000	0.000	0.000
279	K	601	ILE	0	0.022	0.006	67.341	0.001	0.001	0.000	0.000	0.000	0.000
280	K	602	PHE	0	0.007	0.004	66.512	-0.001	-0.001	0.000	0.000	0.000	0.000
281	K	603	PHE	0	0.014	0.008	69.975	0.000	0.000	0.000	0.000	0.000	0.000
282	K	766	LEU	0	0.013	0.001	54.247	0.000	0.000	0.000	0.000	0.000	0.000
283	K	767	PRO	0	-0.046	-0.022	49.454	0.000	0.000	0.000	0.000	0.000	0.000
284	K	768	PHE	0	0.031	0.001	47.360	0.001	0.001	0.000	0.000	0.000	0.000
285	K	769	THR	0	-0.024	-0.008	51.820	-0.001	-0.001	0.000	0.000	0.000	0.000
286	K	770	ASN	0	-0.014	-0.007	50.229	-0.002	-0.002	0.000	0.000	0.000	0.000
287	K	771	PHE	0	0.016	0.003	42.366	0.001	0.001	0.000	0.000	0.000	0.000
288	K	772	THR	0	0.012	-0.014	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
289	K	773	PRO	0	0.005	-0.002	41.100	0.001	0.001	0.000	0.000	0.000	0.000
290	K	774	SER	0	-0.098	-0.036	43.168	0.002	0.002	0.000	0.000	0.000	0.000
291	K	775	PHE	0	0.020	0.001	45.976	0.001	0.001	0.000	0.000	0.000	0.000
292	K	776	THR	0	-0.024	0.000	45.977	-0.001	-0.001	0.000	0.000	0.000	0.000
293	K	777	ASP	-1	-0.840	-0.922	48.197	0.027	0.027	0.000	0.000	0.000	0.000
294	K	778	VAL	0	-0.042	-0.014	51.678	-0.001	-0.001	0.000	0.000	0.000	0.000
295	K	779	ILE	0	-0.028	0.004	55.069	0.000	0.000	0.000	0.000	0.000	0.000
296	K	797	GLU	-1	-0.955	-1.001	50.282	0.023	0.023	0.000	0.000	0.000	0.000
297	K	798	VAL	0	-0.015	0.002	47.851	-0.001	-0.001	0.000	0.000	0.000	0.000
298	K	799	ASP	-1	-0.809	-0.927	44.603	0.024	0.024	0.000	0.000	0.000	0.000
299	K	800	PRO	0	0.036	0.015	44.969	0.000	0.000	0.000	0.000	0.000	0.000
300	K	801	GLU	-1	-0.970	-0.984	39.864	0.032	0.032	0.000	0.000	0.000	0.000
301	K	802	TYR	0	-0.025	-0.007	40.393	0.001	0.001	0.000	0.000	0.000	0.000
302	K	803	VAL	0	-0.048	-0.025	41.386	0.000	0.000	0.000	0.000	0.000	0.000
303	K	804	SER	0	-0.051	-0.018	38.407	0.003	0.003	0.000	0.000	0.000	0.000
304	K	805	LYS	1	0.797	0.876	32.064	-0.047	-0.047	0.000	0.000	0.000	0.000
305	K	806	PHE	0	-0.002	0.001	37.050	-0.004	-0.004	0.000	0.000	0.000	0.000
306	K	807	ILE	0	-0.081	-0.034	36.983	0.002	0.002	0.000	0.000	0.000	0.000
307	K	808	GLY	0	0.000	0.007	39.921	0.001	0.001	0.000	0.000	0.000	0.000
308	K	809	PHE	0	-0.031	0.033	43.242	-0.001	-0.001	0.000	0.000	0.000	0.000
309	K	810	PRO	0	0.034	0.031	45.816	0.001	0.001	0.000	0.000	0.000	0.000
310	K	811	ASN	0	-0.008	-0.027	40.353	0.001	0.001	0.000	0.000	0.000	0.000
311	K	812	ASP	-1	-0.854	-0.919	41.869	0.007	0.007	0.000	0.000	0.000	0.000
312	K	813	LYS	1	0.827	0.888	42.902	-0.009	-0.009	0.000	0.000	0.000	0.000
313	K	814	PHE	0	0.050	0.043	46.539	0.000	0.000	0.000	0.000	0.000	0.000
314	K	815	PRO	0	-0.017	0.003	48.660	0.001	0.001	0.000	0.000	0.000	0.000
315	K	816	SER	0	-0.002	-0.031	50.166	-0.001	-0.001	0.000	0.000	0.000	0.000
316	K	817	ASP	-1	-0.768	-0.870	48.857	0.016	0.016	0.000	0.000	0.000	0.000
317	K	818	HIS	0	-0.045	-0.024	49.910	0.001	0.001	0.000	0.000	0.000	0.000
318	K	819	ILE	0	-0.007	0.005	51.163	-0.001	-0.001	0.000	0.000	0.000	0.000
319	K	820	PRO	0	0.002	0.010	54.049	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)