FMO DATABASE

FMODB ID: JQQY9

Calculation Name: 4R3O-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: K

ChEMBL ID:

UniProt ID: P25786

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	OptH
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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2328815.972337
FMO2-HF: Nuclear repulsion	2248781.788638
FMO2-HF: Total energy	-80034.183699
FMO2-MP2: Total energy	-80265.756448

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:1:MET)

Summations of interaction energy for fragment #1(K:1:MET)

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.
2.2	-9.737	32.925	-5	-15.989	0.01

Interaction energy analysis for fragmet #1(K:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	K	3	TYR	0	-0.032	-0.035	2.812	-1.795	0.579	0.888	-0.526	-2.736	-0.007
4	K	4	LEU	0	-0.027	-0.015	5.154	-0.027	0.062	-0.001	-0.007	-0.081	0.000
5	K	5	ILE	0	-0.003	-0.002	8.132	0.053	0.053	0.000	0.000	0.000	0.000
6	K	6	GLY	0	0.024	0.011	10.929	-0.012	-0.012	0.000	0.000	0.000	0.000
7	K	7	ILE	0	0.003	-0.010	14.457	0.018	0.018	0.000	0.000	0.000	0.000
8	K	8	GLN	0	0.000	0.003	17.567	0.001	0.001	0.000	0.000	0.000	0.000
9	K	9	GLY	0	0.003	0.027	20.834	0.000	0.000	0.000	0.000	0.000	0.000
10	K	10	PRO	0	-0.036	-0.028	24.146	0.008	0.008	0.000	0.000	0.000	0.000
11	K	11	ASP	-1	-0.877	-0.954	27.516	-0.063	-0.063	0.000	0.000	0.000	0.000
12	K	12	TYR	0	-0.071	-0.050	22.036	-0.008	-0.008	0.000	0.000	0.000	0.000
13	K	13	VAL	0	-0.020	-0.006	18.688	0.005	0.005	0.000	0.000	0.000	0.000
14	K	14	LEU	0	-0.018	0.001	17.705	-0.008	-0.008	0.000	0.000	0.000	0.000
15	K	15	VAL	0	0.007	-0.010	14.748	0.013	0.013	0.000	0.000	0.000	0.000
16	K	16	ALA	0	0.022	0.001	12.962	-0.018	-0.018	0.000	0.000	0.000	0.000
17	K	17	SER	0	0.025	0.010	9.766	0.093	0.093	0.000	0.000	0.000	0.000
18	K	18	ASP	-1	-0.775	-0.881	5.547	-3.239	-3.239	0.000	0.000	0.000	0.000
19	K	19	ARG	1	0.929	0.966	8.480	0.696	0.696	0.000	0.000	0.000	0.000
20	K	20	VAL	0	-0.027	-0.007	4.385	0.247	0.353	-0.001	-0.006	-0.099	0.000
21	K	21	ALA	0	-0.012	-0.002	5.533	-0.475	-0.475	0.000	0.000	0.000	0.000
22	K	22	ALA	0	-0.014	-0.010	3.557	0.045	0.194	0.002	-0.026	-0.126	0.000
23	K	23	SER	0	0.027	0.013	5.619	0.128	0.128	0.000	0.000	0.000	0.000
24	K	24	ASN	0	0.005	0.002	8.036	0.002	0.002	0.000	0.000	0.000	0.000
25	K	25	ILE	0	0.014	0.006	7.991	0.378	0.378	0.000	0.000	0.000	0.000
26	K	26	VAL	0	-0.028	-0.005	9.202	-0.107	-0.107	0.000	0.000	0.000	0.000
27	K	27	GLN	0	-0.007	-0.014	7.324	0.069	0.069	0.000	0.000	0.000	0.000
28	K	28	MET	0	-0.053	-0.033	8.255	0.055	0.055	0.000	0.000	0.000	0.000
29	K	29	LYS	1	0.837	0.926	9.125	0.384	0.384	0.000	0.000	0.000	0.000
30	K	30	ASP	-1	-0.851	-0.922	8.885	-0.651	-0.651	0.000	0.000	0.000	0.000
31	K	31	ASP	-1	-0.858	-0.931	10.846	-0.406	-0.406	0.000	0.000	0.000	0.000
32	K	32	HIS	0	-0.033	-0.026	8.144	0.115	0.115	0.000	0.000	0.000	0.000
33	K	33	ASP	-1	-0.835	-0.927	11.299	-0.424	-0.424	0.000	0.000	0.000	0.000
34	K	34	LYS	1	0.873	0.952	5.829	1.897	1.897	0.000	0.000	0.000	0.000
35	K	35	MET	0	-0.082	-0.018	11.669	0.130	0.130	0.000	0.000	0.000	0.000
36	K	36	PHE	0	0.003	0.013	13.403	0.001	0.001	0.000	0.000	0.000	0.000
37	K	37	LYS	1	0.986	0.993	18.090	0.177	0.177	0.000	0.000	0.000	0.000
38	K	38	MET	0	0.002	0.006	20.319	0.013	0.013	0.000	0.000	0.000	0.000
39	K	39	SER	0	-0.065	-0.034	23.194	0.011	0.011	0.000	0.000	0.000	0.000
40	K	40	GLU	-1	-0.915	-0.956	25.532	-0.068	-0.068	0.000	0.000	0.000	0.000
41	K	41	LYS	1	0.891	0.951	25.732	0.031	0.031	0.000	0.000	0.000	0.000
42	K	42	ILE	0	-0.012	-0.004	21.194	0.004	0.004	0.000	0.000	0.000	0.000
43	K	43	LEU	0	0.004	-0.001	17.765	-0.010	-0.010	0.000	0.000	0.000	0.000
44	K	44	LEU	0	-0.009	-0.006	15.416	0.017	0.017	0.000	0.000	0.000	0.000
45	K	45	LEU	0	-0.003	-0.004	11.443	-0.034	-0.034	0.000	0.000	0.000	0.000
46	K	46	CYS	0	-0.037	-0.013	11.238	0.112	0.112	0.000	0.000	0.000	0.000
47	K	47	VAL	0	0.003	-0.007	4.982	-0.246	-0.118	0.000	-0.017	-0.111	0.000
48	K	48	GLY	0	-0.008	-0.006	6.016	0.134	0.134	0.000	0.000	0.000	0.000
49	K	49	GLU	-1	-0.896	-0.936	6.328	0.031	0.031	0.000	0.000	0.000	0.000
50	K	50	ALA	0	-0.026	-0.021	8.597	-0.049	-0.049	0.000	0.000	0.000	0.000
51	K	51	GLY	0	-0.009	-0.006	10.122	-0.036	-0.036	0.000	0.000	0.000	0.000
52	K	52	ASP	-1	-0.820	-0.932	12.062	0.192	0.192	0.000	0.000	0.000	0.000
53	K	53	THR	0	0.017	0.006	9.042	-0.035	-0.035	0.000	0.000	0.000	0.000
54	K	54	VAL	0	0.028	0.011	12.392	-0.014	-0.014	0.000	0.000	0.000	0.000
55	K	55	GLN	0	-0.001	0.010	15.052	0.000	0.000	0.000	0.000	0.000	0.000
56	K	56	PHE	0	0.017	0.014	15.365	-0.009	-0.009	0.000	0.000	0.000	0.000
57	K	57	ALA	0	0.009	0.003	15.177	-0.010	-0.010	0.000	0.000	0.000	0.000
58	K	58	GLU	-1	-0.916	-0.970	17.180	-0.053	-0.053	0.000	0.000	0.000	0.000
59	K	59	TYR	0	-0.016	0.001	20.188	-0.008	-0.008	0.000	0.000	0.000	0.000
60	K	60	ILE	0	-0.007	-0.011	19.154	-0.007	-0.007	0.000	0.000	0.000	0.000
61	K	61	GLN	0	0.008	0.002	21.042	-0.004	-0.004	0.000	0.000	0.000	0.000
62	K	62	LYS	1	0.879	0.932	22.768	0.024	0.024	0.000	0.000	0.000	0.000
63	K	63	ASN	0	-0.026	-0.011	25.127	-0.002	-0.002	0.000	0.000	0.000	0.000
64	K	64	VAL	0	-0.002	0.013	23.880	-0.001	-0.001	0.000	0.000	0.000	0.000
65	K	65	GLN	0	-0.020	-0.020	26.654	-0.003	-0.003	0.000	0.000	0.000	0.000
66	K	66	LEU	0	-0.009	0.008	28.789	-0.002	-0.002	0.000	0.000	0.000	0.000
67	K	67	TYR	0	-0.003	-0.012	30.089	0.000	0.000	0.000	0.000	0.000	0.000
68	K	68	LYS	1	0.964	0.982	30.901	0.032	0.032	0.000	0.000	0.000	0.000
69	K	69	MET	0	-0.063	-0.036	32.650	-0.002	-0.002	0.000	0.000	0.000	0.000
70	K	70	ARG	1	0.888	0.950	33.971	-0.008	-0.008	0.000	0.000	0.000	0.000
71	K	71	ASN	0	-0.017	-0.005	34.481	0.001	0.001	0.000	0.000	0.000	0.000
72	K	72	GLY	0	-0.010	0.021	36.552	0.000	0.000	0.000	0.000	0.000	0.000
73	K	73	TYR	0	-0.006	0.002	34.555	-0.003	-0.003	0.000	0.000	0.000	0.000
74	K	74	GLU	-1	-0.815	-0.933	29.702	-0.032	-0.032	0.000	0.000	0.000	0.000
75	K	75	LEU	0	-0.014	-0.006	26.979	0.003	0.003	0.000	0.000	0.000	0.000
76	K	76	SER	0	0.092	0.049	28.342	-0.003	-0.003	0.000	0.000	0.000	0.000
77	K	77	PRO	0	0.084	0.023	23.299	0.007	0.007	0.000	0.000	0.000	0.000
78	K	78	THR	0	0.039	0.024	23.419	0.009	0.009	0.000	0.000	0.000	0.000
79	K	79	ALA	0	0.010	0.012	25.003	0.010	0.010	0.000	0.000	0.000	0.000
80	K	80	ALA	0	0.025	0.012	23.264	0.007	0.007	0.000	0.000	0.000	0.000
81	K	81	ALA	0	0.022	0.013	20.590	0.011	0.011	0.000	0.000	0.000	0.000
82	K	82	ASN	0	-0.023	-0.040	21.343	0.023	0.023	0.000	0.000	0.000	0.000
83	K	83	PHE	0	0.002	0.020	23.777	0.008	0.008	0.000	0.000	0.000	0.000
84	K	84	THR	0	-0.013	-0.009	18.883	0.014	0.014	0.000	0.000	0.000	0.000
85	K	85	ARG	1	0.958	0.965	19.555	-0.103	-0.103	0.000	0.000	0.000	0.000
86	K	86	ARG	1	0.842	0.934	20.557	-0.073	-0.073	0.000	0.000	0.000	0.000
87	K	87	ASN	0	0.005	-0.007	21.611	0.002	0.002	0.000	0.000	0.000	0.000
88	K	88	LEU	0	0.021	0.014	14.728	-0.004	-0.004	0.000	0.000	0.000	0.000
89	K	89	ALA	0	-0.042	-0.027	19.201	0.012	0.012	0.000	0.000	0.000	0.000
90	K	90	ASP	-1	-0.901	-0.955	21.312	0.086	0.086	0.000	0.000	0.000	0.000
91	K	91	CYS	0	-0.049	-0.018	20.087	-0.007	-0.007	0.000	0.000	0.000	0.000
92	K	92	LEU	0	0.003	0.037	17.677	0.003	0.003	0.000	0.000	0.000	0.000
93	K	93	ARG	1	0.932	0.957	20.276	-0.121	-0.121	0.000	0.000	0.000	0.000
94	K	94	SER	0	-0.024	-0.018	22.142	-0.014	-0.014	0.000	0.000	0.000	0.000
95	K	95	ARG	1	0.969	0.966	22.393	-0.082	-0.082	0.000	0.000	0.000	0.000
96	K	96	THR	0	-0.066	-0.052	20.072	-0.001	-0.001	0.000	0.000	0.000	0.000
97	K	97	PRO	0	0.008	0.048	17.131	-0.006	-0.006	0.000	0.000	0.000	0.000
98	K	98	TYR	0	0.022	-0.001	14.954	-0.006	-0.006	0.000	0.000	0.000	0.000
99	K	99	HIS	0	0.013	0.012	10.077	0.072	0.072	0.000	0.000	0.000	0.000
100	K	100	VAL	0	-0.029	-0.013	9.855	0.045	0.045	0.000	0.000	0.000	0.000
101	K	101	ASN	0	0.013	0.007	6.403	-0.298	-0.298	0.000	0.000	0.000	0.000
102	K	102	LEU	0	-0.009	-0.021	9.662	-0.034	-0.034	0.000	0.000	0.000	0.000
103	K	103	LEU	0	-0.005	-0.001	10.841	-0.005	-0.005	0.000	0.000	0.000	0.000
104	K	104	LEU	0	-0.031	-0.004	13.472	-0.020	-0.020	0.000	0.000	0.000	0.000
105	K	105	ALA	0	0.025	0.018	17.168	-0.001	-0.001	0.000	0.000	0.000	0.000
106	K	106	GLY	0	-0.006	-0.023	18.965	0.001	0.001	0.000	0.000	0.000	0.000
107	K	107	TYR	0	0.002	0.011	22.739	-0.003	-0.003	0.000	0.000	0.000	0.000
108	K	108	ASP	-1	-0.901	-0.972	26.168	-0.013	-0.013	0.000	0.000	0.000	0.000
109	K	109	GLU	-1	-0.849	-0.909	29.221	-0.039	-0.039	0.000	0.000	0.000	0.000
110	K	110	HIS	0	-0.058	-0.018	32.320	-0.001	-0.001	0.000	0.000	0.000	0.000
111	K	111	GLU	-1	-0.944	-0.977	29.296	-0.004	-0.004	0.000	0.000	0.000	0.000
112	K	112	GLY	0	-0.003	0.026	28.957	-0.001	-0.001	0.000	0.000	0.000	0.000
113	K	113	PRO	0	-0.035	-0.007	24.001	0.002	0.002	0.000	0.000	0.000	0.000
114	K	114	ALA	0	-0.055	-0.031	22.636	0.008	0.008	0.000	0.000	0.000	0.000
115	K	115	LEU	0	0.035	0.020	15.174	-0.011	-0.011	0.000	0.000	0.000	0.000
116	K	116	TYR	0	-0.047	-0.036	17.658	0.012	0.012	0.000	0.000	0.000	0.000
117	K	117	TYR	0	0.018	0.013	9.437	-0.010	-0.010	0.000	0.000	0.000	0.000
118	K	118	MET	0	-0.028	-0.007	13.262	-0.032	-0.032	0.000	0.000	0.000	0.000
119	K	119	ASP	-1	-0.845	-0.920	11.778	0.540	0.540	0.000	0.000	0.000	0.000
120	K	120	TYR	0	0.065	0.031	10.434	-0.068	-0.068	0.000	0.000	0.000	0.000
121	K	121	LEU	0	-0.059	-0.023	12.625	-0.067	-0.067	0.000	0.000	0.000	0.000
122	K	122	ALA	0	-0.018	-0.006	15.467	-0.044	-0.044	0.000	0.000	0.000	0.000
123	K	123	ALA	0	-0.028	-0.007	16.575	-0.038	-0.038	0.000	0.000	0.000	0.000
124	K	124	LEU	0	-0.029	-0.017	16.682	0.017	0.017	0.000	0.000	0.000	0.000
125	K	125	ALA	0	0.002	-0.003	17.021	-0.014	-0.014	0.000	0.000	0.000	0.000
126	K	126	LYS	1	0.967	0.989	17.830	-0.003	-0.003	0.000	0.000	0.000	0.000
127	K	127	ALA	0	-0.006	-0.007	16.850	0.003	0.003	0.000	0.000	0.000	0.000
128	K	128	PRO	0	0.007	0.024	18.986	-0.007	-0.007	0.000	0.000	0.000	0.000
129	K	129	PHE	0	0.005	-0.012	14.973	-0.022	-0.022	0.000	0.000	0.000	0.000
130	K	130	ALA	0	-0.010	0.005	12.571	0.031	0.031	0.000	0.000	0.000	0.000
131	K	131	ALA	0	0.015	-0.002	8.215	-0.072	-0.072	0.000	0.000	0.000	0.000
132	K	132	HIS	0	0.007	0.012	5.950	0.256	0.256	0.000	0.000	0.000	0.000
133	K	133	GLY	0	0.058	0.024	2.258	-0.087	-1.194	3.519	-1.327	-1.085	0.003
134	K	134	TYR	0	-0.022	-0.035	1.526	4.845	-7.333	21.236	-1.522	-7.536	0.008
135	K	135	GLY	0	0.060	0.025	3.477	-0.200	-0.154	0.027	0.322	-0.395	0.002
136	K	136	ALA	0	0.042	0.023	5.136	0.071	0.071	0.000	0.000	0.000	0.000
137	K	137	PHE	0	-0.026	-0.006	5.893	0.009	0.009	0.000	0.000	0.000	0.000
138	K	138	LEU	0	-0.034	-0.012	8.602	0.018	0.018	0.000	0.000	0.000	0.000
139	K	139	THR	0	-0.042	-0.017	8.882	0.025	0.025	0.000	0.000	0.000	0.000
140	K	140	LEU	0	0.038	0.012	10.431	0.024	0.024	0.000	0.000	0.000	0.000
141	K	141	SER	0	0.059	0.038	12.757	-0.001	-0.001	0.000	0.000	0.000	0.000
142	K	142	ILE	0	0.021	0.013	14.287	0.015	0.015	0.000	0.000	0.000	0.000
143	K	143	LEU	0	-0.006	-0.013	13.280	0.012	0.012	0.000	0.000	0.000	0.000
144	K	144	ASP	-1	-0.862	-0.941	16.865	-0.025	-0.025	0.000	0.000	0.000	0.000
145	K	145	ARG	1	0.813	0.924	18.883	0.091	0.091	0.000	0.000	0.000	0.000
146	K	146	TYR	0	-0.074	-0.062	19.902	0.011	0.011	0.000	0.000	0.000	0.000
147	K	147	TYR	0	-0.019	-0.022	19.744	0.002	0.002	0.000	0.000	0.000	0.000
148	K	148	THR	0	-0.029	-0.014	21.797	0.012	0.012	0.000	0.000	0.000	0.000
149	K	149	PRO	0	0.065	0.011	24.800	-0.006	-0.006	0.000	0.000	0.000	0.000
150	K	150	THR	0	-0.017	-0.003	25.929	0.001	0.001	0.000	0.000	0.000	0.000
151	K	151	ILE	0	-0.036	0.011	21.984	-0.002	-0.002	0.000	0.000	0.000	0.000
152	K	152	SER	0	0.077	0.057	25.927	-0.002	-0.002	0.000	0.000	0.000	0.000
153	K	153	ARG	1	1.009	1.003	24.060	0.089	0.089	0.000	0.000	0.000	0.000
154	K	154	GLU	-1	-0.866	-0.941	23.718	-0.127	-0.127	0.000	0.000	0.000	0.000
155	K	155	ARG	1	0.857	0.910	24.244	0.103	0.103	0.000	0.000	0.000	0.000
156	K	156	ALA	0	-0.015	0.006	20.767	-0.012	-0.012	0.000	0.000	0.000	0.000
157	K	157	VAL	0	0.032	0.011	19.635	-0.027	-0.027	0.000	0.000	0.000	0.000
158	K	158	GLU	-1	-0.890	-0.932	19.794	-0.177	-0.177	0.000	0.000	0.000	0.000
159	K	159	LEU	0	-0.012	-0.009	17.712	-0.019	-0.019	0.000	0.000	0.000	0.000
160	K	160	LEU	0	0.041	0.016	13.811	-0.026	-0.026	0.000	0.000	0.000	0.000
161	K	161	ARG	1	0.964	0.973	15.342	0.213	0.213	0.000	0.000	0.000	0.000
162	K	162	LYS	1	0.964	0.994	16.676	0.137	0.137	0.000	0.000	0.000	0.000
163	K	163	CYS	0	-0.044	-0.010	12.385	-0.001	-0.001	0.000	0.000	0.000	0.000
164	K	164	LEU	0	0.001	-0.006	11.191	-0.074	-0.074	0.000	0.000	0.000	0.000
165	K	165	GLU	-1	-0.938	-0.969	12.673	-0.365	-0.365	0.000	0.000	0.000	0.000
166	K	166	GLU	-1	-0.916	-0.959	12.652	-0.292	-0.292	0.000	0.000	0.000	0.000
167	K	167	LEU	0	-0.086	-0.039	7.500	-0.037	-0.037	0.000	0.000	0.000	0.000
168	K	168	GLN	0	-0.060	-0.038	9.985	0.051	0.051	0.000	0.000	0.000	0.000
169	K	169	LYS	1	0.904	0.977	12.139	0.282	0.282	0.000	0.000	0.000	0.000
170	K	170	ARG	1	0.910	0.940	12.420	0.249	0.249	0.000	0.000	0.000	0.000
171	K	171	PHE	0	0.003	0.009	3.280	-0.365	0.250	0.029	-0.119	-0.525	0.001
172	K	172	ILE	0	0.036	0.014	7.073	0.015	0.015	0.000	0.000	0.000	0.000
173	K	173	LEU	0	-0.047	-0.009	2.075	0.266	-2.143	7.224	-1.705	-3.110	0.003
174	K	174	ASN	0	0.012	0.002	5.405	-0.341	-0.341	0.000	0.000	0.000	0.000
175	K	175	LEU	0	0.017	0.006	3.574	0.002	0.252	0.002	-0.067	-0.185	0.000
176	K	176	PRO	0	0.061	0.050	7.145	0.215	0.215	0.000	0.000	0.000	0.000
177	K	177	THR	0	0.022	-0.009	10.372	0.119	0.119	0.000	0.000	0.000	0.000
178	K	178	PHE	0	0.006	-0.004	8.593	-0.238	-0.238	0.000	0.000	0.000	0.000
179	K	179	SER	0	0.015	0.013	12.535	0.103	0.103	0.000	0.000	0.000	0.000
180	K	180	VAL	0	0.008	0.006	14.526	-0.023	-0.023	0.000	0.000	0.000	0.000
181	K	181	ARG	1	0.833	0.923	17.015	0.280	0.280	0.000	0.000	0.000	0.000
182	K	182	ILE	0	-0.016	-0.008	19.028	-0.001	-0.001	0.000	0.000	0.000	0.000
183	K	183	ILE	0	-0.017	0.002	20.174	0.007	0.007	0.000	0.000	0.000	0.000
184	K	184	ASP	-1	-0.768	-0.889	23.654	-0.084	-0.084	0.000	0.000	0.000	0.000
185	K	185	LYS	1	0.827	0.886	27.061	0.044	0.044	0.000	0.000	0.000	0.000
186	K	186	ASN	0	-0.084	-0.052	30.008	0.009	0.009	0.000	0.000	0.000	0.000
187	K	187	GLY	0	0.024	0.027	27.678	0.001	0.001	0.000	0.000	0.000	0.000
188	K	188	ILE	0	-0.075	-0.047	22.110	-0.006	-0.006	0.000	0.000	0.000	0.000
189	K	189	HIS	0	-0.010	-0.003	24.163	-0.003	-0.003	0.000	0.000	0.000	0.000
190	K	190	ASP	-1	-0.903	-0.970	21.815	-0.200	-0.200	0.000	0.000	0.000	0.000
191	K	191	LEU	0	-0.053	-0.026	20.877	0.015	0.015	0.000	0.000	0.000	0.000
192	K	192	ASP	-1	-0.893	-0.942	20.637	-0.225	-0.225	0.000	0.000	0.000	0.000
193	K	193	ASN	0	-0.028	-0.023	16.148	-0.024	-0.024	0.000	0.000	0.000	0.000
194	K	194	ILE	0	-0.029	-0.001	15.257	0.031	0.031	0.000	0.000	0.000	0.000
195	K	195	SER	0	-0.024	-0.022	14.590	-0.083	-0.083	0.000	0.000	0.000	0.000
196	K	196	PHE	0	0.014	0.003	13.399	0.050	0.050	0.000	0.000	0.000	0.000
197	K	197	PRO	0	-0.005	-0.006	15.475	-0.023	-0.023	0.000	0.000	0.000	0.000
198	K	198	LYS	1	0.868	0.952	10.408	0.677	0.677	0.000	0.000	0.000	0.000
199	K	199	GLN	0	-0.004	0.003	14.696	-0.001	-0.001	0.000	0.000	0.000	0.000

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