FMO DATABASE

FMODB ID: LNNG9

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:

Apendix: None

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2337470.707154
FMO2-HF: Nuclear repulsion	2257435.51322
FMO2-HF: Total energy	-80035.193934
FMO2-MP2: Total energy	-80266.890566

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.
-5	-1.061	11.124	-3.842	-11.221	-0.015

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 : -0.005 / 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	3	TYR	0	-0.060	-0.056	2.557	-4.481	-2.277	1.994	-1.830	-2.369	-0.010
4	K	4	LEU	0	-0.011	-0.001	5.312	0.471	0.546	-0.001	-0.004	-0.070	0.000
5	K	5	ILE	0	-0.003	-0.005	8.193	-0.029	-0.029	0.000	0.000	0.000	0.000
6	K	6	GLY	0	0.019	0.011	11.396	0.061	0.061	0.000	0.000	0.000	0.000
7	K	7	ILE	0	-0.013	-0.017	14.820	0.003	0.003	0.000	0.000	0.000	0.000
8	K	8	GLN	0	0.015	0.006	18.277	0.020	0.020	0.000	0.000	0.000	0.000
9	K	9	GLY	0	0.024	0.026	21.236	-0.004	-0.004	0.000	0.000	0.000	0.000
10	K	10	PRO	0	-0.028	-0.016	24.787	0.008	0.008	0.000	0.000	0.000	0.000
11	K	11	ASP	-1	-0.835	-0.920	27.946	-0.168	-0.168	0.000	0.000	0.000	0.000
12	K	12	TYR	0	-0.041	-0.041	22.274	-0.004	-0.004	0.000	0.000	0.000	0.000
13	K	13	VAL	0	-0.028	-0.022	18.774	-0.005	-0.005	0.000	0.000	0.000	0.000
14	K	14	LEU	0	-0.019	0.009	18.201	0.006	0.006	0.000	0.000	0.000	0.000
15	K	15	VAL	0	0.002	-0.016	14.595	-0.014	-0.014	0.000	0.000	0.000	0.000
16	K	16	ALA	0	0.007	-0.002	13.419	0.030	0.030	0.000	0.000	0.000	0.000
17	K	17	SER	0	0.024	0.010	9.637	0.014	0.014	0.000	0.000	0.000	0.000
18	K	18	ASP	-1	-0.774	-0.874	5.977	-3.055	-3.055	0.000	0.000	0.000	0.000
19	K	19	ARG	1	0.845	0.926	8.929	0.689	0.689	0.000	0.000	0.000	0.000
20	K	20	VAL	0	-0.030	-0.005	4.407	0.251	0.357	-0.001	-0.007	-0.098	0.000
21	K	21	ALA	0	0.021	0.019	5.678	-0.263	-0.263	0.000	0.000	0.000	0.000
22	K	22	ALA	0	-0.008	-0.016	3.555	-0.216	-0.075	0.003	-0.028	-0.116	0.000
23	K	23	SER	0	0.025	0.009	5.629	0.404	0.404	0.000	0.000	0.000	0.000
24	K	24	ASN	0	-0.002	-0.009	7.713	-0.144	-0.144	0.000	0.000	0.000	0.000
25	K	25	ILE	0	0.005	0.013	8.028	0.403	0.403	0.000	0.000	0.000	0.000
26	K	26	VAL	0	-0.022	-0.005	8.550	-0.254	-0.254	0.000	0.000	0.000	0.000
27	K	27	GLN	0	-0.008	-0.011	7.135	0.228	0.228	0.000	0.000	0.000	0.000
28	K	28	MET	0	-0.051	-0.030	8.111	0.090	0.090	0.000	0.000	0.000	0.000
29	K	29	LYS	1	0.828	0.905	9.094	0.210	0.210	0.000	0.000	0.000	0.000
30	K	30	ASP	-1	-0.867	-0.933	8.808	-0.576	-0.576	0.000	0.000	0.000	0.000
31	K	31	ASP	-1	-0.786	-0.882	10.775	-0.321	-0.321	0.000	0.000	0.000	0.000
32	K	32	HIS	0	-0.013	-0.001	7.548	0.073	0.073	0.000	0.000	0.000	0.000
33	K	33	ASP	-1	-0.757	-0.869	11.244	-0.506	-0.506	0.000	0.000	0.000	0.000
34	K	34	LYS	1	0.784	0.896	6.204	1.830	1.830	0.000	0.000	0.000	0.000
35	K	35	MET	0	-0.033	0.017	11.662	0.084	0.084	0.000	0.000	0.000	0.000
36	K	36	PHE	0	0.044	0.021	12.980	0.035	0.035	0.000	0.000	0.000	0.000
37	K	37	LYS	1	0.887	0.940	17.137	0.212	0.212	0.000	0.000	0.000	0.000
38	K	38	MET	0	0.012	0.011	19.336	0.034	0.034	0.000	0.000	0.000	0.000
39	K	39	SER	0	-0.022	-0.018	22.326	0.020	0.020	0.000	0.000	0.000	0.000
40	K	40	GLU	-1	-0.859	-0.913	24.631	-0.098	-0.098	0.000	0.000	0.000	0.000
41	K	41	LYS	1	0.868	0.939	25.269	0.085	0.085	0.000	0.000	0.000	0.000
42	K	42	ILE	0	0.001	-0.001	20.395	-0.006	-0.006	0.000	0.000	0.000	0.000
43	K	43	LEU	0	0.008	0.011	17.018	0.009	0.009	0.000	0.000	0.000	0.000
44	K	44	LEU	0	-0.003	-0.012	14.396	-0.004	-0.004	0.000	0.000	0.000	0.000
45	K	45	LEU	0	-0.007	0.005	11.012	0.010	0.010	0.000	0.000	0.000	0.000
46	K	46	CYS	0	-0.061	-0.031	10.152	0.032	0.032	0.000	0.000	0.000	0.000
47	K	47	VAL	0	0.041	0.017	3.630	-0.431	-0.174	0.006	-0.054	-0.208	0.000
48	K	48	GLY	0	-0.015	-0.013	5.655	-0.202	-0.140	-0.001	-0.006	-0.054	0.000
49	K	49	GLU	-1	-0.862	-0.913	6.423	1.752	1.752	0.000	0.000	0.000	0.000
50	K	50	ALA	0	-0.014	-0.018	8.607	-0.255	-0.255	0.000	0.000	0.000	0.000
51	K	51	GLY	0	-0.018	0.002	10.115	-0.166	-0.166	0.000	0.000	0.000	0.000
52	K	52	ASP	-1	-0.822	-0.920	11.654	0.544	0.544	0.000	0.000	0.000	0.000
53	K	53	THR	0	0.011	-0.015	8.521	-0.194	-0.194	0.000	0.000	0.000	0.000
54	K	54	VAL	0	0.024	0.014	11.848	-0.124	-0.124	0.000	0.000	0.000	0.000
55	K	55	GLN	0	-0.021	-0.008	14.798	-0.064	-0.064	0.000	0.000	0.000	0.000
56	K	56	PHE	0	0.023	0.012	14.833	-0.044	-0.044	0.000	0.000	0.000	0.000
57	K	57	ALA	0	0.011	0.003	14.400	-0.045	-0.045	0.000	0.000	0.000	0.000
58	K	58	GLU	-1	-0.842	-0.913	16.482	0.034	0.034	0.000	0.000	0.000	0.000
59	K	59	TYR	0	-0.031	-0.016	19.657	-0.021	-0.021	0.000	0.000	0.000	0.000
60	K	60	ILE	0	-0.004	0.005	18.487	-0.019	-0.019	0.000	0.000	0.000	0.000
61	K	61	GLN	0	0.006	-0.004	20.166	0.005	0.005	0.000	0.000	0.000	0.000
62	K	62	LYS	1	0.803	0.874	21.853	-0.035	-0.035	0.000	0.000	0.000	0.000
63	K	63	ASN	0	-0.042	-0.022	24.179	-0.008	-0.008	0.000	0.000	0.000	0.000
64	K	64	VAL	0	-0.019	0.002	23.051	-0.005	-0.005	0.000	0.000	0.000	0.000
65	K	65	GLN	0	0.000	-0.012	25.768	-0.005	-0.005	0.000	0.000	0.000	0.000
66	K	66	LEU	0	-0.003	0.006	28.056	-0.001	-0.001	0.000	0.000	0.000	0.000
67	K	67	TYR	0	-0.041	-0.026	29.099	0.002	0.002	0.000	0.000	0.000	0.000
68	K	68	LYS	1	0.814	0.894	29.114	0.058	0.058	0.000	0.000	0.000	0.000
69	K	69	MET	0	-0.036	-0.024	31.716	-0.003	-0.003	0.000	0.000	0.000	0.000
70	K	70	ARG	1	0.880	0.952	33.156	-0.008	-0.008	0.000	0.000	0.000	0.000
71	K	71	ASN	0	-0.026	-0.007	33.160	0.004	0.004	0.000	0.000	0.000	0.000
72	K	72	GLY	0	0.003	0.017	35.710	-0.002	-0.002	0.000	0.000	0.000	0.000
73	K	73	TYR	0	-0.012	-0.006	33.343	-0.004	-0.004	0.000	0.000	0.000	0.000
74	K	74	GLU	-1	-0.739	-0.877	28.471	-0.074	-0.074	0.000	0.000	0.000	0.000
75	K	75	LEU	0	-0.018	-0.003	25.873	0.002	0.002	0.000	0.000	0.000	0.000
76	K	76	SER	0	0.092	0.052	27.300	-0.007	-0.007	0.000	0.000	0.000	0.000
77	K	77	PRO	0	0.046	0.010	22.411	0.007	0.007	0.000	0.000	0.000	0.000
78	K	78	THR	0	0.041	0.025	22.571	-0.002	-0.002	0.000	0.000	0.000	0.000
79	K	79	ALA	0	0.010	0.021	24.247	0.009	0.009	0.000	0.000	0.000	0.000
80	K	80	ALA	0	0.013	0.007	22.204	0.012	0.012	0.000	0.000	0.000	0.000
81	K	81	ALA	0	0.018	0.010	19.579	0.013	0.013	0.000	0.000	0.000	0.000
82	K	82	ASN	0	-0.011	-0.030	20.126	0.022	0.022	0.000	0.000	0.000	0.000
83	K	83	PHE	0	0.011	0.024	22.684	0.016	0.016	0.000	0.000	0.000	0.000
84	K	84	THR	0	0.018	0.010	17.255	0.028	0.028	0.000	0.000	0.000	0.000
85	K	85	ARG	1	0.908	0.936	18.623	0.001	0.001	0.000	0.000	0.000	0.000
86	K	86	ARG	1	0.831	0.901	19.603	-0.033	-0.033	0.000	0.000	0.000	0.000
87	K	87	ASN	0	0.023	0.006	20.914	0.021	0.021	0.000	0.000	0.000	0.000
88	K	88	LEU	0	0.036	0.030	14.105	0.013	0.013	0.000	0.000	0.000	0.000
89	K	89	ALA	0	-0.019	-0.023	18.560	0.023	0.023	0.000	0.000	0.000	0.000
90	K	90	ASP	-1	-0.882	-0.924	20.670	0.083	0.083	0.000	0.000	0.000	0.000
91	K	91	CYS	0	-0.044	-0.021	19.441	0.008	0.008	0.000	0.000	0.000	0.000
92	K	92	LEU	0	-0.028	0.016	16.684	0.021	0.021	0.000	0.000	0.000	0.000
93	K	93	ARG	1	0.928	0.960	19.590	-0.112	-0.112	0.000	0.000	0.000	0.000
94	K	94	SER	0	-0.006	0.000	21.770	-0.010	-0.010	0.000	0.000	0.000	0.000
95	K	95	ARG	1	0.936	0.954	22.369	-0.214	-0.214	0.000	0.000	0.000	0.000
96	K	96	THR	0	-0.058	-0.033	19.862	0.014	0.014	0.000	0.000	0.000	0.000
97	K	97	PRO	0	0.010	0.025	16.713	-0.021	-0.021	0.000	0.000	0.000	0.000
98	K	98	TYR	0	0.016	0.001	14.534	0.023	0.023	0.000	0.000	0.000	0.000
99	K	99	HIS	0	0.009	-0.004	9.817	-0.031	-0.031	0.000	0.000	0.000	0.000
100	K	100	VAL	0	-0.049	-0.018	9.379	0.232	0.232	0.000	0.000	0.000	0.000
101	K	101	ASN	0	-0.006	-0.004	6.131	-0.226	-0.226	0.000	0.000	0.000	0.000
102	K	102	LEU	0	0.004	-0.010	8.064	-0.081	-0.081	0.000	0.000	0.000	0.000
103	K	103	LEU	0	0.009	0.004	10.379	-0.024	-0.024	0.000	0.000	0.000	0.000
104	K	104	LEU	0	-0.058	-0.007	12.821	0.029	0.029	0.000	0.000	0.000	0.000
105	K	105	ALA	0	0.029	0.013	16.450	-0.013	-0.013	0.000	0.000	0.000	0.000
106	K	106	GLY	0	0.022	-0.012	18.474	0.017	0.017	0.000	0.000	0.000	0.000
107	K	107	TYR	0	-0.012	0.001	22.216	-0.010	-0.010	0.000	0.000	0.000	0.000
108	K	108	ASP	-1	-0.848	-0.937	25.842	-0.075	-0.075	0.000	0.000	0.000	0.000
109	K	109	GLU	-1	-0.851	-0.915	28.827	-0.096	-0.096	0.000	0.000	0.000	0.000
110	K	110	HIS	0	-0.074	-0.028	31.936	0.002	0.002	0.000	0.000	0.000	0.000
111	K	111	GLU	-1	-0.949	-0.983	28.475	-0.088	-0.088	0.000	0.000	0.000	0.000
112	K	112	GLY	0	-0.003	0.025	28.662	-0.008	-0.008	0.000	0.000	0.000	0.000
113	K	113	PRO	0	-0.016	-0.002	24.222	0.000	0.000	0.000	0.000	0.000	0.000
114	K	114	ALA	0	-0.033	-0.033	22.596	0.007	0.007	0.000	0.000	0.000	0.000
115	K	115	LEU	0	0.015	0.023	15.128	-0.010	-0.010	0.000	0.000	0.000	0.000
116	K	116	TYR	0	-0.019	-0.033	17.307	0.018	0.018	0.000	0.000	0.000	0.000
117	K	117	TYR	0	0.011	0.007	9.280	0.023	0.023	0.000	0.000	0.000	0.000
118	K	118	MET	0	-0.019	-0.010	12.493	0.041	0.041	0.000	0.000	0.000	0.000
119	K	119	ASP	-1	-0.844	-0.904	10.699	0.062	0.062	0.000	0.000	0.000	0.000
120	K	120	TYR	0	0.057	0.024	10.269	0.042	0.042	0.000	0.000	0.000	0.000
121	K	121	LEU	0	-0.055	-0.023	12.156	0.005	0.005	0.000	0.000	0.000	0.000
122	K	122	ALA	0	-0.013	0.000	14.938	-0.029	-0.029	0.000	0.000	0.000	0.000
123	K	123	ALA	0	-0.006	0.011	15.441	-0.019	-0.019	0.000	0.000	0.000	0.000
124	K	124	LEU	0	-0.018	-0.023	15.902	-0.005	-0.005	0.000	0.000	0.000	0.000
125	K	125	ALA	0	0.002	0.010	17.286	0.009	0.009	0.000	0.000	0.000	0.000
126	K	126	LYS	1	0.880	0.960	17.836	0.133	0.133	0.000	0.000	0.000	0.000
127	K	127	ALA	0	-0.008	-0.006	17.051	0.005	0.005	0.000	0.000	0.000	0.000
128	K	128	PRO	0	0.006	0.017	19.166	-0.002	-0.002	0.000	0.000	0.000	0.000
129	K	129	PHE	0	0.006	-0.012	15.917	-0.013	-0.013	0.000	0.000	0.000	0.000
130	K	130	ALA	0	-0.011	0.000	12.665	0.031	0.031	0.000	0.000	0.000	0.000
131	K	131	ALA	0	0.011	0.002	9.268	-0.042	-0.042	0.000	0.000	0.000	0.000
132	K	132	HIS	0	0.005	-0.017	6.038	0.025	0.025	0.000	0.000	0.000	0.000
133	K	133	GLY	0	0.056	0.041	2.414	-0.921	-0.877	1.389	-0.773	-0.659	0.003
134	K	134	TYR	0	0.011	-0.015	2.206	-1.082	-0.598	4.065	0.070	-4.619	-0.008
135	K	135	GLY	0	0.057	0.027	4.187	0.350	0.512	0.002	-0.038	-0.126	0.000
136	K	136	ALA	0	0.030	0.027	6.542	0.382	0.382	0.000	0.000	0.000	0.000
137	K	137	PHE	0	-0.012	-0.009	6.180	0.193	0.193	0.000	0.000	0.000	0.000
138	K	138	LEU	0	-0.040	-0.011	9.070	0.133	0.133	0.000	0.000	0.000	0.000
139	K	139	THR	0	-0.024	-0.025	10.045	0.050	0.050	0.000	0.000	0.000	0.000
140	K	140	LEU	0	0.027	0.013	11.273	0.075	0.075	0.000	0.000	0.000	0.000
141	K	141	SER	0	0.058	0.036	14.022	0.037	0.037	0.000	0.000	0.000	0.000
142	K	142	ILE	0	-0.036	-0.017	15.076	0.054	0.054	0.000	0.000	0.000	0.000
143	K	143	LEU	0	0.000	-0.008	14.361	0.040	0.040	0.000	0.000	0.000	0.000
144	K	144	ASP	-1	-0.852	-0.942	17.676	-0.320	-0.320	0.000	0.000	0.000	0.000
145	K	145	ARG	1	0.850	0.936	20.080	0.272	0.272	0.000	0.000	0.000	0.000
146	K	146	TYR	0	-0.077	-0.048	21.100	0.040	0.040	0.000	0.000	0.000	0.000
147	K	147	TYR	0	0.007	0.004	20.760	0.013	0.013	0.000	0.000	0.000	0.000
148	K	148	THR	0	-0.015	-0.013	22.831	0.018	0.018	0.000	0.000	0.000	0.000
149	K	149	PRO	0	0.037	0.006	25.549	-0.008	-0.008	0.000	0.000	0.000	0.000
150	K	150	THR	0	-0.005	0.002	26.790	0.005	0.005	0.000	0.000	0.000	0.000
151	K	151	ILE	0	-0.052	-0.002	22.766	0.006	0.006	0.000	0.000	0.000	0.000
152	K	152	SER	0	0.023	-0.002	26.319	-0.005	-0.005	0.000	0.000	0.000	0.000
153	K	153	ARG	1	0.889	0.910	24.588	0.174	0.174	0.000	0.000	0.000	0.000
154	K	154	GLU	-1	-0.822	-0.896	24.178	-0.236	-0.236	0.000	0.000	0.000	0.000
155	K	155	ARG	1	0.865	0.909	24.758	0.201	0.201	0.000	0.000	0.000	0.000
156	K	156	ALA	0	0.018	0.021	21.126	-0.023	-0.023	0.000	0.000	0.000	0.000
157	K	157	VAL	0	0.043	0.016	20.214	-0.050	-0.050	0.000	0.000	0.000	0.000
158	K	158	GLU	-1	-0.848	-0.891	20.402	-0.306	-0.306	0.000	0.000	0.000	0.000
159	K	159	LEU	0	-0.049	-0.023	18.823	-0.017	-0.017	0.000	0.000	0.000	0.000
160	K	160	LEU	0	0.032	0.010	14.472	-0.047	-0.047	0.000	0.000	0.000	0.000
161	K	161	ARG	1	0.908	0.952	15.894	0.339	0.339	0.000	0.000	0.000	0.000
162	K	162	LYS	1	0.917	0.951	17.026	0.278	0.278	0.000	0.000	0.000	0.000
163	K	163	CYS	0	-0.048	-0.007	13.317	-0.002	-0.002	0.000	0.000	0.000	0.000
164	K	164	LEU	0	0.017	0.003	11.627	-0.110	-0.110	0.000	0.000	0.000	0.000
165	K	165	GLU	-1	-0.884	-0.948	13.223	-0.537	-0.537	0.000	0.000	0.000	0.000
166	K	166	GLU	-1	-0.820	-0.916	14.569	-0.466	-0.466	0.000	0.000	0.000	0.000
167	K	167	LEU	0	-0.038	-0.014	8.423	-0.024	-0.024	0.000	0.000	0.000	0.000
168	K	168	GLN	0	-0.039	-0.017	10.690	0.039	0.039	0.000	0.000	0.000	0.000
169	K	169	LYS	1	0.880	0.965	12.721	0.469	0.469	0.000	0.000	0.000	0.000
170	K	170	ARG	1	0.834	0.908	12.388	0.514	0.514	0.000	0.000	0.000	0.000
171	K	171	PHE	0	0.003	0.009	3.282	-0.223	0.252	0.015	-0.082	-0.409	0.000
172	K	172	ILE	0	0.012	0.002	6.748	0.015	0.015	0.000	0.000	0.000	0.000
173	K	173	LEU	0	-0.023	-0.002	2.010	-0.384	-0.634	3.653	-1.045	-2.358	0.000
174	K	174	ASN	0	0.013	0.001	5.443	-0.431	-0.431	0.000	0.000	0.000	0.000
175	K	175	LEU	0	0.014	0.004	3.805	0.178	0.357	0.000	-0.045	-0.135	0.000
176	K	176	PRO	0	0.057	0.037	7.382	0.174	0.174	0.000	0.000	0.000	0.000
177	K	177	THR	0	0.009	-0.007	10.437	0.119	0.119	0.000	0.000	0.000	0.000
178	K	178	PHE	0	0.002	0.001	9.169	-0.267	-0.267	0.000	0.000	0.000	0.000
179	K	179	SER	0	0.001	0.001	12.720	0.136	0.136	0.000	0.000	0.000	0.000
180	K	180	VAL	0	-0.037	-0.028	14.600	-0.077	-0.077	0.000	0.000	0.000	0.000
181	K	181	ARG	1	0.792	0.857	16.689	0.390	0.390	0.000	0.000	0.000	0.000
182	K	182	ILE	0	-0.014	-0.002	19.015	-0.028	-0.028	0.000	0.000	0.000	0.000
183	K	183	ILE	0	-0.031	-0.003	19.749	0.022	0.022	0.000	0.000	0.000	0.000
184	K	184	ASP	-1	-0.740	-0.843	23.523	-0.172	-0.172	0.000	0.000	0.000	0.000
185	K	185	LYS	1	0.845	0.899	26.979	0.101	0.101	0.000	0.000	0.000	0.000
186	K	186	ASN	0	-0.096	-0.054	29.949	0.018	0.018	0.000	0.000	0.000	0.000
187	K	187	GLY	0	0.028	0.024	27.611	0.008	0.008	0.000	0.000	0.000	0.000
188	K	188	ILE	0	-0.065	-0.037	21.759	-0.016	-0.016	0.000	0.000	0.000	0.000
189	K	189	HIS	0	-0.024	-0.015	23.677	0.013	0.013	0.000	0.000	0.000	0.000
190	K	190	ASP	-1	-0.825	-0.905	21.686	-0.290	-0.290	0.000	0.000	0.000	0.000
191	K	191	LEU	0	-0.034	-0.021	21.030	0.017	0.017	0.000	0.000	0.000	0.000
192	K	192	ASP	-1	-0.892	-0.945	20.700	-0.296	-0.296	0.000	0.000	0.000	0.000
193	K	193	ASN	0	-0.039	-0.014	16.477	-0.054	-0.054	0.000	0.000	0.000	0.000
194	K	194	ILE	0	0.015	0.015	15.604	0.019	0.019	0.000	0.000	0.000	0.000
195	K	195	SER	0	-0.014	-0.021	14.818	-0.080	-0.080	0.000	0.000	0.000	0.000
196	K	196	PHE	0	-0.014	-0.006	13.246	0.063	0.063	0.000	0.000	0.000	0.000
197	K	197	PRO	0	0.006	0.004	15.403	-0.020	-0.020	0.000	0.000	0.000	0.000
198	K	198	LYS	1	0.820	0.922	10.846	0.855	0.855	0.000	0.000	0.000	0.000
199	K	199	GLN	0	0.003	0.008	14.358	0.003	0.003	0.000	0.000	0.000	0.000

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