FMO DATABASE

FMODB ID: 4JJ9N

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	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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4831991.283495
FMO2-HF: Nuclear repulsion	4702187.987251
FMO2-HF: Total energy	-129803.296244
FMO2-MP2: Total energy	-130181.896956

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.
-3.083	1.172	0.108	-1.611	-2.75	0

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 : 0.059 / q_NPA : 0.014

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	-0.004	0.001	3.079	-2.912	-0.633	0.023	-0.988	-1.314	0.002
4	K	137	SER	0	-0.013	-0.007	3.332	-1.251	-0.188	0.052	-0.430	-0.685	-0.002
5	K	138	ASN	0	0.021	0.017	3.075	-0.354	0.454	0.034	-0.180	-0.661	0.000
6	K	139	PRO	0	0.077	0.037	4.656	0.274	0.379	-0.001	-0.013	-0.090	0.000
7	K	140	LEU	0	-0.046	-0.022	7.239	0.151	0.151	0.000	0.000	0.000	0.000
8	K	141	LEU	0	-0.028	-0.009	6.745	0.124	0.124	0.000	0.000	0.000	0.000
9	K	142	HIS	1	0.820	0.893	7.443	0.385	0.385	0.000	0.000	0.000	0.000
10	K	143	PRO	0	0.053	0.017	10.715	-0.070	-0.070	0.000	0.000	0.000	0.000
11	K	145	HIS	0	-0.001	-0.007	12.772	-0.008	-0.008	0.000	0.000	0.000	0.000
12	K	146	LEU	0	-0.035	-0.019	8.487	-0.002	-0.002	0.000	0.000	0.000	0.000
13	K	147	ASP	-1	-0.856	-0.922	12.061	-0.402	-0.402	0.000	0.000	0.000	0.000
14	K	148	ASP	-1	-0.942	-0.948	14.205	-0.163	-0.163	0.000	0.000	0.000	0.000
15	K	149	PRO	0	-0.014	0.007	15.922	0.020	0.020	0.000	0.000	0.000	0.000
16	K	150	SER	0	-0.022	-0.042	17.045	-0.004	-0.004	0.000	0.000	0.000	0.000
17	K	151	LEU	0	0.029	0.009	18.317	0.024	0.024	0.000	0.000	0.000	0.000
18	K	152	LEU	0	-0.008	0.002	16.423	0.021	0.021	0.000	0.000	0.000	0.000
19	K	153	ASN	0	0.007	0.005	20.548	0.016	0.016	0.000	0.000	0.000	0.000
20	K	154	ASN	0	0.025	0.008	23.181	0.024	0.024	0.000	0.000	0.000	0.000
21	K	155	PRO	0	-0.005	-0.004	23.739	-0.004	-0.004	0.000	0.000	0.000	0.000
22	K	156	ILE	0	0.041	0.029	23.278	0.005	0.005	0.000	0.000	0.000	0.000
23	K	157	TRP	0	0.025	-0.003	14.646	0.020	0.020	0.000	0.000	0.000	0.000
24	K	158	LYS	1	0.879	0.959	19.582	0.065	0.065	0.000	0.000	0.000	0.000
25	K	159	LEU	0	0.032	0.008	20.681	0.004	0.004	0.000	0.000	0.000	0.000
26	K	160	GLN	0	-0.017	-0.009	18.478	0.025	0.025	0.000	0.000	0.000	0.000
27	K	161	LEU	0	0.010	0.002	14.357	0.020	0.020	0.000	0.000	0.000	0.000
28	K	162	HIS	0	-0.079	-0.028	16.566	0.009	0.009	0.000	0.000	0.000	0.000
29	K	163	LEU	0	0.015	0.005	18.925	0.019	0.019	0.000	0.000	0.000	0.000
30	K	164	ALA	0	0.024	0.028	14.421	0.028	0.028	0.000	0.000	0.000	0.000
31	K	165	ALA	0	-0.014	-0.007	14.659	0.046	0.046	0.000	0.000	0.000	0.000
32	K	166	VAL	0	-0.029	-0.013	15.694	0.028	0.028	0.000	0.000	0.000	0.000
33	K	167	SER	0	-0.016	-0.019	16.109	0.015	0.015	0.000	0.000	0.000	0.000
34	K	168	ALA	0	-0.003	-0.009	12.056	0.035	0.035	0.000	0.000	0.000	0.000
35	K	169	GLN	0	-0.066	-0.030	14.052	0.033	0.033	0.000	0.000	0.000	0.000
36	K	170	SER	0	-0.077	-0.038	16.383	-0.002	-0.002	0.000	0.000	0.000	0.000
37	K	171	LEU	0	0.030	0.030	12.289	0.011	0.011	0.000	0.000	0.000	0.000
38	K	172	GLY	0	-0.005	0.007	16.337	-0.024	-0.024	0.000	0.000	0.000	0.000
39	K	173	GLN	0	-0.027	-0.026	17.587	-0.036	-0.036	0.000	0.000	0.000	0.000
40	K	174	PRO	0	0.025	0.019	21.351	-0.009	-0.009	0.000	0.000	0.000	0.000
41	K	175	ASN	0	-0.039	-0.013	23.554	-0.017	-0.017	0.000	0.000	0.000	0.000
42	K	176	ILE	0	0.018	0.019	21.113	-0.020	-0.020	0.000	0.000	0.000	0.000
43	K	177	TYR	0	-0.031	-0.038	22.722	-0.028	-0.028	0.000	0.000	0.000	0.000
44	K	178	ALA	0	0.027	0.008	27.095	-0.014	-0.014	0.000	0.000	0.000	0.000
45	K	179	ARG	1	0.865	0.923	25.078	-0.157	-0.157	0.000	0.000	0.000	0.000
46	K	180	GLN	0	0.068	0.004	23.397	-0.015	-0.015	0.000	0.000	0.000	0.000
47	K	181	ASN	0	-0.017	-0.003	28.818	-0.009	-0.009	0.000	0.000	0.000	0.000
48	K	182	ALA	0	-0.003	0.014	32.125	-0.007	-0.007	0.000	0.000	0.000	0.000
49	K	183	MET	0	-0.009	-0.005	27.636	-0.005	-0.005	0.000	0.000	0.000	0.000
50	K	184	LYS	1	0.862	0.926	29.416	-0.062	-0.062	0.000	0.000	0.000	0.000
51	K	185	LYS	1	0.947	0.993	33.879	-0.053	-0.053	0.000	0.000	0.000	0.000
52	K	186	TYR	0	-0.081	-0.041	35.419	-0.003	-0.003	0.000	0.000	0.000	0.000
53	K	187	LEU	0	0.001	0.012	33.488	-0.005	-0.005	0.000	0.000	0.000	0.000
54	K	242	CYS	0	0.015	0.004	24.073	-0.001	-0.001	0.000	0.000	0.000	0.000
55	K	243	THR	0	0.016	-0.004	25.364	-0.005	-0.005	0.000	0.000	0.000	0.000
56	K	244	LYS	1	0.925	0.947	25.245	-0.086	-0.086	0.000	0.000	0.000	0.000
57	K	245	GLN	0	0.072	0.035	19.287	-0.024	-0.024	0.000	0.000	0.000	0.000
58	K	246	ALA	0	0.044	0.010	23.697	-0.011	-0.011	0.000	0.000	0.000	0.000
59	K	247	LEU	0	-0.066	-0.031	27.105	-0.007	-0.007	0.000	0.000	0.000	0.000
60	K	248	MET	0	-0.030	0.004	23.573	-0.006	-0.006	0.000	0.000	0.000	0.000
61	K	249	GLU	-1	-0.729	-0.839	25.487	0.034	0.034	0.000	0.000	0.000	0.000
62	K	250	MET	0	-0.045	0.000	26.674	-0.007	-0.007	0.000	0.000	0.000	0.000
63	K	251	ALA	0	0.013	0.007	28.910	-0.005	-0.005	0.000	0.000	0.000	0.000
64	K	252	ASP	-1	-0.776	-0.900	24.817	0.005	0.005	0.000	0.000	0.000	0.000
65	K	253	THR	0	0.002	-0.016	27.878	-0.007	-0.007	0.000	0.000	0.000	0.000
66	K	254	LEU	0	-0.017	-0.005	29.868	-0.004	-0.004	0.000	0.000	0.000	0.000
67	K	255	THR	0	-0.116	-0.066	29.311	-0.005	-0.005	0.000	0.000	0.000	0.000
68	K	256	ASP	-1	-0.795	-0.904	28.261	-0.031	-0.031	0.000	0.000	0.000	0.000
69	K	257	SER	0	-0.026	-0.005	31.254	-0.002	-0.002	0.000	0.000	0.000	0.000
70	K	258	LYS	1	0.921	0.957	34.580	0.014	0.014	0.000	0.000	0.000	0.000
71	K	259	THR	0	-0.050	-0.037	32.509	-0.002	-0.002	0.000	0.000	0.000	0.000
72	K	260	ALA	0	-0.016	0.013	34.506	-0.003	-0.003	0.000	0.000	0.000	0.000
73	K	261	LYS	1	0.838	0.920	36.231	0.010	0.010	0.000	0.000	0.000	0.000
74	K	332	ASP	-1	-0.989	-1.004	51.677	0.037	0.037	0.000	0.000	0.000	0.000
75	K	333	ASP	-1	-0.806	-0.912	44.731	0.052	0.052	0.000	0.000	0.000	0.000
76	K	334	GLN	0	-0.081	-0.041	43.577	-0.002	-0.002	0.000	0.000	0.000	0.000
77	K	335	LEU	0	-0.030	-0.013	42.983	0.002	0.002	0.000	0.000	0.000	0.000
78	K	336	TRP	0	-0.041	0.003	35.364	0.003	0.003	0.000	0.000	0.000	0.000
79	K	337	HIS	0	0.037	0.015	37.386	-0.002	-0.002	0.000	0.000	0.000	0.000
80	K	338	ALA	0	-0.031	-0.026	32.279	0.002	0.002	0.000	0.000	0.000	0.000
81	K	339	LEU	0	0.071	0.030	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
82	K	340	ASP	-1	-0.764	-0.865	25.915	0.159	0.159	0.000	0.000	0.000	0.000
83	K	341	LEU	0	0.012	0.015	26.087	-0.004	-0.004	0.000	0.000	0.000	0.000
84	K	342	SER	0	-0.009	-0.016	21.681	0.018	0.018	0.000	0.000	0.000	0.000
85	K	343	ASN	0	-0.056	-0.047	18.248	0.023	0.023	0.000	0.000	0.000	0.000
86	K	344	LEU	0	-0.003	0.009	20.342	-0.001	-0.001	0.000	0.000	0.000	0.000
87	K	345	GLN	0	-0.022	0.011	16.842	-0.037	-0.037	0.000	0.000	0.000	0.000
88	K	346	ILE	0	-0.002	-0.010	19.673	0.012	0.012	0.000	0.000	0.000	0.000
89	K	347	PHE	0	0.046	0.010	19.701	0.022	0.022	0.000	0.000	0.000	0.000
90	K	348	ASN	0	-0.043	-0.014	21.139	-0.020	-0.020	0.000	0.000	0.000	0.000
91	K	349	ILE	0	0.047	0.017	24.612	0.000	0.000	0.000	0.000	0.000	0.000
92	K	350	SER	0	0.023	0.022	27.537	-0.011	-0.011	0.000	0.000	0.000	0.000
93	K	351	ALA	0	0.068	0.011	31.288	-0.001	-0.001	0.000	0.000	0.000	0.000
94	K	352	ASN	0	-0.013	-0.015	32.605	-0.011	-0.011	0.000	0.000	0.000	0.000
95	K	353	ILE	0	0.029	0.019	28.854	-0.005	-0.005	0.000	0.000	0.000	0.000
96	K	354	PHE	0	0.017	0.001	27.956	-0.002	-0.002	0.000	0.000	0.000	0.000
97	K	355	LYS	1	0.927	0.963	33.931	-0.081	-0.081	0.000	0.000	0.000	0.000
98	K	356	TYR	0	-0.051	-0.009	35.892	-0.003	-0.003	0.000	0.000	0.000	0.000
99	K	357	ASP	-1	-0.807	-0.917	36.709	0.061	0.061	0.000	0.000	0.000	0.000
100	K	358	PHE	0	-0.009	0.015	38.264	-0.001	-0.001	0.000	0.000	0.000	0.000
101	K	359	LEU	0	-0.063	-0.021	32.988	0.001	0.001	0.000	0.000	0.000	0.000
102	K	360	THR	0	0.004	-0.015	34.772	-0.002	-0.002	0.000	0.000	0.000	0.000
103	K	361	ARG	1	0.839	0.899	30.662	-0.066	-0.066	0.000	0.000	0.000	0.000
104	K	362	LEU	0	0.045	0.046	27.728	0.005	0.005	0.000	0.000	0.000	0.000
105	K	363	TYR	0	-0.006	-0.012	24.757	-0.001	-0.001	0.000	0.000	0.000	0.000
106	K	364	LEU	0	0.023	0.001	23.082	-0.001	-0.001	0.000	0.000	0.000	0.000
107	K	365	ASN	0	0.015	0.029	19.032	0.007	0.007	0.000	0.000	0.000	0.000
108	K	366	GLY	0	0.041	0.013	16.359	-0.016	-0.016	0.000	0.000	0.000	0.000
109	K	367	ASN	0	-0.078	-0.038	17.435	0.025	0.025	0.000	0.000	0.000	0.000
110	K	368	SER	0	-0.006	-0.029	16.208	0.089	0.089	0.000	0.000	0.000	0.000
111	K	369	LEU	0	-0.044	-0.017	17.298	-0.010	-0.010	0.000	0.000	0.000	0.000
112	K	370	THR	0	0.050	0.016	16.408	0.026	0.026	0.000	0.000	0.000	0.000
113	K	371	GLU	-1	-0.966	-0.978	18.218	0.142	0.142	0.000	0.000	0.000	0.000
114	K	372	LEU	0	-0.007	-0.022	21.508	0.011	0.011	0.000	0.000	0.000	0.000
115	K	373	PRO	0	0.053	0.039	24.144	-0.010	-0.010	0.000	0.000	0.000	0.000
116	K	374	ALA	0	0.123	0.047	27.699	-0.003	-0.003	0.000	0.000	0.000	0.000
117	K	375	GLU	-1	-0.897	-0.937	30.061	0.081	0.081	0.000	0.000	0.000	0.000
118	K	376	ILE	0	-0.032	-0.010	27.775	-0.004	-0.004	0.000	0.000	0.000	0.000
119	K	377	LYS	1	0.849	0.904	30.582	-0.080	-0.080	0.000	0.000	0.000	0.000
120	K	378	ASN	0	0.018	0.005	33.319	-0.008	-0.008	0.000	0.000	0.000	0.000
121	K	379	LEU	0	-0.033	0.012	31.174	-0.002	-0.002	0.000	0.000	0.000	0.000
122	K	380	SER	0	0.065	0.025	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
123	K	381	ASN	0	-0.022	-0.014	36.462	-0.007	-0.007	0.000	0.000	0.000	0.000
124	K	382	LEU	0	-0.044	-0.010	29.081	-0.001	-0.001	0.000	0.000	0.000	0.000
125	K	383	ARG	1	0.850	0.905	32.925	-0.051	-0.051	0.000	0.000	0.000	0.000
126	K	384	VAL	0	-0.103	-0.041	28.073	-0.004	-0.004	0.000	0.000	0.000	0.000
127	K	385	LEU	0	0.064	0.041	24.848	0.002	0.002	0.000	0.000	0.000	0.000
128	K	386	ASP	-1	-0.772	-0.848	20.748	0.180	0.180	0.000	0.000	0.000	0.000
129	K	387	LEU	0	0.063	0.027	20.146	0.008	0.008	0.000	0.000	0.000	0.000
130	K	388	SER	0	-0.015	-0.014	16.715	0.026	0.026	0.000	0.000	0.000	0.000
131	K	389	HIS	0	-0.047	-0.024	12.041	-0.092	-0.092	0.000	0.000	0.000	0.000
132	K	390	ASN	0	-0.074	-0.020	14.678	0.054	0.054	0.000	0.000	0.000	0.000
133	K	391	ARG	1	0.835	0.902	11.425	-0.679	-0.679	0.000	0.000	0.000	0.000
134	K	392	LEU	0	0.008	0.024	14.276	-0.024	-0.024	0.000	0.000	0.000	0.000
135	K	393	THR	0	0.056	0.012	14.846	0.017	0.017	0.000	0.000	0.000	0.000
136	K	394	SER	0	-0.006	-0.002	16.122	-0.029	-0.029	0.000	0.000	0.000	0.000
137	K	395	LEU	0	-0.016	-0.005	19.256	0.014	0.014	0.000	0.000	0.000	0.000
138	K	396	PRO	0	-0.010	0.010	21.929	-0.008	-0.008	0.000	0.000	0.000	0.000
139	K	397	ALA	0	0.045	0.019	25.358	-0.007	-0.007	0.000	0.000	0.000	0.000
140	K	398	GLU	-1	-0.839	-0.911	28.498	0.082	0.082	0.000	0.000	0.000	0.000
141	K	399	LEU	0	-0.001	-0.007	25.451	-0.002	-0.002	0.000	0.000	0.000	0.000
142	K	400	GLY	0	-0.011	-0.009	29.446	-0.003	-0.003	0.000	0.000	0.000	0.000
143	K	401	SER	0	0.021	0.004	31.446	-0.007	-0.007	0.000	0.000	0.000	0.000
144	K	402	CYS	0	-0.067	-0.003	31.205	-0.001	-0.001	0.000	0.000	0.000	0.000
145	K	403	PHE	0	0.021	-0.006	32.919	0.000	0.000	0.000	0.000	0.000	0.000
146	K	404	GLN	0	0.006	0.016	35.015	-0.007	-0.007	0.000	0.000	0.000	0.000
147	K	405	LEU	0	-0.034	0.002	28.599	0.000	0.000	0.000	0.000	0.000	0.000
148	K	406	LYS	1	0.862	0.932	31.609	-0.045	-0.045	0.000	0.000	0.000	0.000
149	K	407	TYR	0	-0.018	-0.026	26.920	-0.005	-0.005	0.000	0.000	0.000	0.000
150	K	408	PHE	0	0.023	0.013	23.169	0.007	0.007	0.000	0.000	0.000	0.000
151	K	409	TYR	0	-0.077	-0.067	20.418	-0.007	-0.007	0.000	0.000	0.000	0.000
152	K	410	PHE	0	0.055	0.016	17.148	0.009	0.009	0.000	0.000	0.000	0.000
153	K	411	PHE	0	0.071	0.051	14.878	0.010	0.010	0.000	0.000	0.000	0.000
154	K	412	ASP	-1	-0.856	-0.933	9.695	0.964	0.964	0.000	0.000	0.000	0.000
155	K	413	ASN	0	-0.066	-0.008	11.446	0.136	0.136	0.000	0.000	0.000	0.000
156	K	414	MET	0	-0.020	-0.029	8.513	0.028	0.028	0.000	0.000	0.000	0.000
157	K	415	VAL	0	-0.006	0.006	12.505	-0.034	-0.034	0.000	0.000	0.000	0.000
158	K	416	THR	0	0.030	0.010	14.877	-0.017	-0.017	0.000	0.000	0.000	0.000
159	K	417	THR	0	-0.056	-0.052	16.779	-0.023	-0.023	0.000	0.000	0.000	0.000
160	K	418	LEU	0	-0.033	-0.007	20.516	0.016	0.016	0.000	0.000	0.000	0.000
161	K	419	PRO	0	-0.004	0.000	23.163	-0.008	-0.008	0.000	0.000	0.000	0.000
162	K	420	TRP	0	0.020	0.012	25.879	-0.005	-0.005	0.000	0.000	0.000	0.000
163	K	421	GLU	-1	-0.703	-0.827	28.445	0.059	0.059	0.000	0.000	0.000	0.000
164	K	422	PHE	0	-0.025	-0.020	23.729	-0.005	-0.005	0.000	0.000	0.000	0.000
165	K	423	GLY	0	0.009	0.001	29.180	-0.001	-0.001	0.000	0.000	0.000	0.000
166	K	424	ASN	0	0.020	-0.026	31.446	-0.005	-0.005	0.000	0.000	0.000	0.000
167	K	425	LEU	0	-0.017	0.002	28.498	-0.001	-0.001	0.000	0.000	0.000	0.000
168	K	426	CYS	0	-0.023	-0.028	32.786	-0.003	-0.003	0.000	0.000	0.000	0.000
169	K	427	ASN	0	-0.069	-0.036	34.745	-0.006	-0.006	0.000	0.000	0.000	0.000
170	K	428	LEU	0	-0.036	0.001	26.775	0.000	0.000	0.000	0.000	0.000	0.000
171	K	429	GLN	0	-0.010	0.002	30.785	-0.001	-0.001	0.000	0.000	0.000	0.000
172	K	430	PHE	0	0.001	-0.011	21.974	-0.007	-0.007	0.000	0.000	0.000	0.000
173	K	431	LEU	0	0.043	0.022	22.576	0.009	0.009	0.000	0.000	0.000	0.000
174	K	432	GLY	0	-0.012	-0.003	20.706	-0.015	-0.015	0.000	0.000	0.000	0.000
175	K	433	VAL	0	0.005	-0.011	17.796	0.022	0.022	0.000	0.000	0.000	0.000
176	K	434	GLU	-1	-0.826	-0.875	12.598	-0.102	-0.102	0.000	0.000	0.000	0.000
177	K	435	GLY	0	-0.003	-0.002	11.784	0.021	0.021	0.000	0.000	0.000	0.000
178	K	436	ASN	0	0.001	-0.039	12.044	0.134	0.134	0.000	0.000	0.000	0.000
179	K	437	PRO	0	-0.005	0.025	10.706	-0.063	-0.063	0.000	0.000	0.000	0.000
180	K	438	LEU	0	0.013	-0.005	12.579	0.002	0.002	0.000	0.000	0.000	0.000
181	K	439	GLU	-1	-0.785	-0.872	15.868	-0.027	-0.027	0.000	0.000	0.000	0.000
182	K	440	LYS	1	0.810	0.898	13.674	0.226	0.226	0.000	0.000	0.000	0.000
183	K	441	GLN	0	-0.052	-0.023	18.461	-0.006	-0.006	0.000	0.000	0.000	0.000
184	K	442	PHE	0	0.116	0.032	20.738	-0.002	-0.002	0.000	0.000	0.000	0.000
185	K	443	LEU	0	0.004	0.005	16.187	0.000	0.000	0.000	0.000	0.000	0.000
186	K	444	LYS	1	0.976	0.994	20.785	0.087	0.087	0.000	0.000	0.000	0.000
187	K	445	ILE	0	-0.020	0.008	23.382	0.002	0.002	0.000	0.000	0.000	0.000
188	K	446	LEU	0	0.008	0.016	20.971	0.003	0.003	0.000	0.000	0.000	0.000
189	K	447	THR	0	-0.006	-0.024	21.870	-0.001	-0.001	0.000	0.000	0.000	0.000
190	K	448	GLU	-1	-0.866	-0.922	24.583	-0.053	-0.053	0.000	0.000	0.000	0.000
191	K	449	LYS	1	0.792	0.895	27.388	0.044	0.044	0.000	0.000	0.000	0.000
192	K	450	SER	0	-0.024	-0.008	27.220	0.009	0.009	0.000	0.000	0.000	0.000
193	K	451	VAL	0	0.052	0.019	25.700	0.000	0.000	0.000	0.000	0.000	0.000
194	K	452	THR	0	0.022	0.010	27.926	0.002	0.002	0.000	0.000	0.000	0.000
195	K	453	GLY	0	0.032	0.030	30.513	0.001	0.001	0.000	0.000	0.000	0.000
196	K	454	LEU	0	-0.024	-0.013	24.060	0.000	0.000	0.000	0.000	0.000	0.000
197	K	455	ILE	0	-0.003	0.005	28.151	0.003	0.003	0.000	0.000	0.000	0.000
198	K	456	PHE	0	0.007	-0.020	30.503	0.002	0.002	0.000	0.000	0.000	0.000
199	K	457	TYR	0	-0.017	-0.008	26.709	0.000	0.000	0.000	0.000	0.000	0.000
200	K	458	LEU	0	-0.041	-0.024	26.146	0.000	0.000	0.000	0.000	0.000	0.000
201	K	459	ARG	1	0.754	0.870	30.554	-0.007	-0.007	0.000	0.000	0.000	0.000
202	K	460	ASP	-1	-0.753	-0.831	34.165	0.006	0.006	0.000	0.000	0.000	0.000
203	K	461	ASN	0	-0.035	-0.016	32.269	-0.001	-0.001	0.000	0.000	0.000	0.000
204	K	462	ARG	1	0.858	0.945	32.682	-0.024	-0.024	0.000	0.000	0.000	0.000
205	K	463	PRO	0	-0.013	-0.001	31.755	-0.003	-0.003	0.000	0.000	0.000	0.000
206	K	464	GLU	-1	-0.829	-0.908	34.531	0.015	0.015	0.000	0.000	0.000	0.000
207	K	465	ILE	0	-0.034	-0.006	35.225	0.003	0.003	0.000	0.000	0.000	0.000
208	K	466	PRO	0	-0.007	-0.001	38.941	-0.001	-0.001	0.000	0.000	0.000	0.000
209	K	467	LEU	0	0.030	0.009	41.945	0.002	0.002	0.000	0.000	0.000	0.000
210	K	468	PRO	0	-0.004	0.012	43.912	-0.002	-0.002	0.000	0.000	0.000	0.000
211	K	469	HIS	1	0.839	0.894	46.236	-0.022	-0.022	0.000	0.000	0.000	0.000
212	K	470	GLU	-1	-0.859	-0.905	49.725	0.020	0.020	0.000	0.000	0.000	0.000
213	K	512	THR	0	-0.029	-0.011	55.736	0.001	0.001	0.000	0.000	0.000	0.000
214	K	513	LEU	0	-0.107	-0.058	50.121	-0.001	-0.001	0.000	0.000	0.000	0.000
215	K	514	CYS	0	0.021	0.018	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
216	K	515	GLN	0	0.014	0.003	49.731	0.001	0.001	0.000	0.000	0.000	0.000
217	K	516	HIS	0	-0.070	-0.041	52.880	-0.001	-0.001	0.000	0.000	0.000	0.000
218	K	517	TYR	0	-0.004	-0.007	53.332	0.000	0.000	0.000	0.000	0.000	0.000
219	K	518	ALA	0	0.028	0.037	50.143	0.001	0.001	0.000	0.000	0.000	0.000
220	K	519	THR	0	-0.036	-0.028	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
221	K	520	PRO	0	0.089	0.025	43.355	0.001	0.001	0.000	0.000	0.000	0.000
222	K	521	LYS	1	0.871	0.934	43.040	-0.008	-0.008	0.000	0.000	0.000	0.000
223	K	522	MET	0	-0.025	0.005	43.669	0.001	0.001	0.000	0.000	0.000	0.000
224	K	523	TYR	0	0.010	0.001	43.725	0.002	0.002	0.000	0.000	0.000	0.000
225	K	524	ARG	1	0.845	0.911	38.887	-0.012	-0.012	0.000	0.000	0.000	0.000
226	K	525	TYR	0	0.051	0.004	37.690	-0.001	-0.001	0.000	0.000	0.000	0.000
227	K	526	THR	0	0.001	-0.008	38.136	0.000	0.000	0.000	0.000	0.000	0.000
228	K	527	PRO	0	-0.015	-0.002	38.356	-0.001	-0.001	0.000	0.000	0.000	0.000
229	K	528	SER	0	-0.065	-0.070	39.169	-0.001	-0.001	0.000	0.000	0.000	0.000
230	K	529	TRP	0	-0.003	-0.012	38.590	0.000	0.000	0.000	0.000	0.000	0.000
231	K	530	ALA	0	0.011	0.014	43.028	-0.001	-0.001	0.000	0.000	0.000	0.000
232	K	531	LEU	0	-0.026	-0.003	44.261	0.000	0.000	0.000	0.000	0.000	0.000
233	K	532	SER	0	-0.033	-0.029	46.071	-0.001	-0.001	0.000	0.000	0.000	0.000
234	K	533	TRP	0	0.032	-0.009	48.237	0.000	0.000	0.000	0.000	0.000	0.000
235	K	534	ASP	-1	-0.901	-0.933	50.648	0.000	0.000	0.000	0.000	0.000	0.000
236	K	535	TYR	0	-0.005	-0.009	45.871	0.000	0.000	0.000	0.000	0.000	0.000
237	K	536	ARG	1	0.782	0.868	48.460	-0.008	-0.008	0.000	0.000	0.000	0.000
238	K	537	ARG	1	0.859	0.941	51.408	0.000	0.000	0.000	0.000	0.000	0.000
239	K	538	ASN	0	-0.027	-0.014	52.335	-0.001	-0.001	0.000	0.000	0.000	0.000
240	K	539	LYS	1	0.871	0.921	48.730	-0.007	-0.007	0.000	0.000	0.000	0.000
241	K	540	LEU	0	0.029	0.012	52.545	0.001	0.001	0.000	0.000	0.000	0.000
242	K	541	LYS	1	0.877	0.937	55.526	-0.002	-0.002	0.000	0.000	0.000	0.000
243	K	542	GLU	-1	-0.838	-0.903	52.139	0.006	0.006	0.000	0.000	0.000	0.000
244	K	543	GLN	0	0.012	0.010	53.664	0.001	0.001	0.000	0.000	0.000	0.000
245	K	544	ILE	0	0.016	0.008	56.019	0.000	0.000	0.000	0.000	0.000	0.000
246	K	545	LEU	0	-0.025	-0.014	59.530	0.000	0.000	0.000	0.000	0.000	0.000
247	K	546	SER	0	-0.106	-0.047	57.104	0.000	0.000	0.000	0.000	0.000	0.000
248	K	547	TYR	0	-0.069	-0.041	54.780	0.001	0.001	0.000	0.000	0.000	0.000
249	K	548	ASP	-1	-0.888	-0.939	61.083	0.007	0.007	0.000	0.000	0.000	0.000
250	K	549	SER	0	-0.068	-0.045	64.526	0.000	0.000	0.000	0.000	0.000	0.000
251	K	550	ASP	-1	-0.898	-0.953	66.249	0.009	0.009	0.000	0.000	0.000	0.000
252	K	551	LEU	0	-0.083	-0.046	68.408	0.000	0.000	0.000	0.000	0.000	0.000
253	K	552	LEU	0	0.017	0.026	63.085	0.001	0.001	0.000	0.000	0.000	0.000
254	K	553	CYS	0	-0.068	-0.032	65.558	0.000	0.000	0.000	0.000	0.000	0.000
255	K	554	LEU	0	0.002	0.009	61.248	0.000	0.000	0.000	0.000	0.000	0.000
256	K	555	GLN	0	0.084	0.012	57.273	-0.001	-0.001	0.000	0.000	0.000	0.000
257	K	556	GLU	-1	-0.767	-0.889	56.571	0.011	0.011	0.000	0.000	0.000	0.000
258	K	557	VAL	0	0.005	0.011	59.108	0.000	0.000	0.000	0.000	0.000	0.000
259	K	558	GLU	-1	-0.821	-0.915	59.351	0.003	0.003	0.000	0.000	0.000	0.000
260	K	559	SER	0	0.005	-0.005	61.638	0.000	0.000	0.000	0.000	0.000	0.000
261	K	560	LYS	1	0.764	0.858	63.244	-0.001	-0.001	0.000	0.000	0.000	0.000
262	K	561	THR	0	-0.001	-0.031	59.139	0.000	0.000	0.000	0.000	0.000	0.000
263	K	562	PHE	0	-0.001	0.000	62.532	0.000	0.000	0.000	0.000	0.000	0.000
264	K	563	GLU	-1	-0.880	-0.930	65.263	0.002	0.002	0.000	0.000	0.000	0.000
265	K	564	GLU	-1	-0.827	-0.901	64.305	0.000	0.000	0.000	0.000	0.000	0.000
266	K	565	TYR	0	-0.079	-0.039	57.357	0.000	0.000	0.000	0.000	0.000	0.000
267	K	566	TRP	0	-0.022	-0.016	57.897	0.000	0.000	0.000	0.000	0.000	0.000
268	K	567	VAL	0	-0.019	0.006	64.514	0.000	0.000	0.000	0.000	0.000	0.000
269	K	568	PRO	0	-0.033	-0.004	65.392	0.000	0.000	0.000	0.000	0.000	0.000
270	K	576	THR	0	0.006	0.004	71.049	0.000	0.000	0.000	0.000	0.000	0.000
271	K	577	GLY	0	0.029	0.008	70.402	0.001	0.001	0.000	0.000	0.000	0.000
272	K	578	ILE	0	-0.061	-0.019	71.224	-0.001	-0.001	0.000	0.000	0.000	0.000
273	K	579	PHE	0	0.054	0.037	65.493	0.000	0.000	0.000	0.000	0.000	0.000
274	K	596	VAL	0	0.007	0.007	63.148	0.000	0.000	0.000	0.000	0.000	0.000
275	K	597	ASP	-1	-0.839	-0.912	60.360	0.007	0.007	0.000	0.000	0.000	0.000
276	K	598	GLY	0	0.009	-0.004	63.169	0.000	0.000	0.000	0.000	0.000	0.000
277	K	599	CYS	0	-0.075	-0.021	63.719	0.001	0.001	0.000	0.000	0.000	0.000
278	K	600	CYS	0	-0.063	-0.015	65.523	-0.001	-0.001	0.000	0.000	0.000	0.000
279	K	601	ILE	0	0.018	0.003	66.837	0.001	0.001	0.000	0.000	0.000	0.000
280	K	602	PHE	0	0.046	0.015	66.634	-0.001	-0.001	0.000	0.000	0.000	0.000
281	K	603	PHE	0	0.001	0.014	69.341	0.000	0.000	0.000	0.000	0.000	0.000
282	K	766	LEU	0	0.012	0.003	53.755	0.000	0.000	0.000	0.000	0.000	0.000
283	K	767	PRO	0	-0.050	-0.023	48.917	0.000	0.000	0.000	0.000	0.000	0.000
284	K	768	PHE	0	-0.005	-0.011	46.838	0.001	0.001	0.000	0.000	0.000	0.000
285	K	769	THR	0	-0.029	-0.032	51.552	0.000	0.000	0.000	0.000	0.000	0.000
286	K	770	ASN	0	-0.017	-0.004	49.459	-0.003	-0.003	0.000	0.000	0.000	0.000
287	K	771	PHE	0	0.035	0.021	41.912	0.002	0.002	0.000	0.000	0.000	0.000
288	K	772	THR	0	0.016	0.005	45.006	-0.001	-0.001	0.000	0.000	0.000	0.000
289	K	773	PRO	0	0.008	0.003	40.894	0.001	0.001	0.000	0.000	0.000	0.000
290	K	774	SER	0	-0.086	-0.037	42.898	0.002	0.002	0.000	0.000	0.000	0.000
291	K	775	PHE	0	0.004	-0.011	45.759	0.001	0.001	0.000	0.000	0.000	0.000
292	K	776	THR	0	-0.016	0.002	45.606	-0.001	-0.001	0.000	0.000	0.000	0.000
293	K	777	ASP	-1	-0.827	-0.902	47.860	0.029	0.029	0.000	0.000	0.000	0.000
294	K	778	VAL	0	-0.027	-0.015	51.442	-0.001	-0.001	0.000	0.000	0.000	0.000
295	K	779	ILE	0	-0.017	0.013	55.012	0.000	0.000	0.000	0.000	0.000	0.000
296	K	797	GLU	-1	-0.957	-1.001	49.774	0.029	0.029	0.000	0.000	0.000	0.000
297	K	798	VAL	0	-0.012	0.006	47.462	0.000	0.000	0.000	0.000	0.000	0.000
298	K	799	ASP	-1	-0.801	-0.916	44.422	0.032	0.032	0.000	0.000	0.000	0.000
299	K	800	PRO	0	0.034	0.013	44.572	0.000	0.000	0.000	0.000	0.000	0.000
300	K	801	GLU	-1	-0.990	-0.991	39.717	0.044	0.044	0.000	0.000	0.000	0.000
301	K	802	TYR	0	-0.022	-0.023	40.389	0.001	0.001	0.000	0.000	0.000	0.000
302	K	803	VAL	0	-0.026	-0.011	41.461	-0.001	-0.001	0.000	0.000	0.000	0.000
303	K	804	SER	0	-0.043	-0.015	38.042	0.003	0.003	0.000	0.000	0.000	0.000
304	K	805	LYS	1	0.762	0.850	32.206	-0.059	-0.059	0.000	0.000	0.000	0.000
305	K	806	PHE	0	-0.019	0.004	36.428	-0.003	-0.003	0.000	0.000	0.000	0.000
306	K	807	ILE	0	-0.069	-0.040	37.094	0.003	0.003	0.000	0.000	0.000	0.000
307	K	808	GLY	0	0.028	0.011	39.936	0.000	0.000	0.000	0.000	0.000	0.000
308	K	809	PHE	0	-0.025	0.024	42.761	0.000	0.000	0.000	0.000	0.000	0.000
309	K	810	PRO	0	0.014	0.020	45.455	0.001	0.001	0.000	0.000	0.000	0.000
310	K	811	ASN	0	0.002	-0.020	40.008	0.000	0.000	0.000	0.000	0.000	0.000
311	K	812	ASP	-1	-0.831	-0.902	41.799	0.014	0.014	0.000	0.000	0.000	0.000
312	K	813	LYS	1	0.789	0.888	42.384	-0.017	-0.017	0.000	0.000	0.000	0.000
313	K	814	PHE	0	0.045	0.034	46.170	0.000	0.000	0.000	0.000	0.000	0.000
314	K	815	PRO	0	0.018	0.015	48.022	0.000	0.000	0.000	0.000	0.000	0.000
315	K	816	SER	0	-0.036	-0.038	50.170	-0.001	-0.001	0.000	0.000	0.000	0.000
316	K	817	ASP	-1	-0.748	-0.865	48.444	0.017	0.017	0.000	0.000	0.000	0.000
317	K	818	HIS	0	-0.024	-0.023	49.444	0.002	0.002	0.000	0.000	0.000	0.000
318	K	819	ILE	0	-0.033	0.009	50.488	-0.001	-0.001	0.000	0.000	0.000	0.000
319	K	820	PRO	0	0.010	0.013	53.409	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)