FMO DATABASE

FMODB ID: K3LJ3

Calculation Name: 4U7U-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U7U

Chain ID: K

ChEMBL ID:

UniProt ID: Q46898

Base Structure: X-ray

Registration Date: 2023-06-19

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2547913.590926
FMO2-HF: Nuclear repulsion	2461230.858184
FMO2-HF: Total energy	-86682.732742
FMO2-MP2: Total energy	-86933.67067

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: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.
-7.411	-2.149	1.133	-2.222	-4.173	0

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 : -0.019 / q_NPA : -0.018

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	SER	0	0.011	0.009	3.456	1.647	3.155	0.001	-0.625	-0.885	0.002
4	K	4	TYR	0	-0.013	-0.016	5.451	-0.206	-0.206	0.000	0.000	0.000	0.000
5	K	5	LEU	0	0.006	0.006	9.241	0.042	0.042	0.000	0.000	0.000	0.000
6	K	6	ILE	0	-0.035	-0.018	11.563	0.042	0.042	0.000	0.000	0.000	0.000
7	K	7	LEU	0	0.018	0.014	15.017	-0.023	-0.023	0.000	0.000	0.000	0.000
8	K	8	ARG	1	0.913	0.958	18.756	-0.084	-0.084	0.000	0.000	0.000	0.000
9	K	9	LEU	0	-0.051	-0.017	21.792	-0.021	-0.021	0.000	0.000	0.000	0.000
10	K	10	ALA	0	0.076	0.028	24.557	0.011	0.011	0.000	0.000	0.000	0.000
11	K	11	GLY	0	0.019	0.003	27.801	-0.011	-0.011	0.000	0.000	0.000	0.000
12	K	12	PRO	0	0.014	0.020	31.474	0.005	0.005	0.000	0.000	0.000	0.000
13	K	13	MET	0	0.023	0.003	34.098	0.003	0.003	0.000	0.000	0.000	0.000
14	K	14	GLN	0	-0.002	-0.009	27.359	-0.010	-0.010	0.000	0.000	0.000	0.000
15	K	15	ALA	0	0.006	0.006	30.773	0.004	0.004	0.000	0.000	0.000	0.000
16	K	16	TRP	0	0.017	0.025	25.996	-0.016	-0.016	0.000	0.000	0.000	0.000
17	K	17	GLY	0	-0.010	-0.004	28.662	0.005	0.005	0.000	0.000	0.000	0.000
18	K	18	GLN	0	0.035	0.009	28.759	0.008	0.008	0.000	0.000	0.000	0.000
19	K	19	PRO	0	-0.004	-0.016	29.953	-0.003	-0.003	0.000	0.000	0.000	0.000
20	K	20	THR	0	-0.013	0.005	32.783	0.004	0.004	0.000	0.000	0.000	0.000
21	K	21	PHE	0	-0.017	-0.004	35.562	-0.005	-0.005	0.000	0.000	0.000	0.000
22	K	22	GLU	-1	-0.848	-0.904	39.069	-0.014	-0.014	0.000	0.000	0.000	0.000
23	K	23	GLY	0	0.008	-0.010	40.386	-0.002	-0.002	0.000	0.000	0.000	0.000
24	K	24	THR	0	-0.002	-0.022	39.198	0.001	0.001	0.000	0.000	0.000	0.000
25	K	25	ARG	1	0.812	0.912	36.154	0.023	0.023	0.000	0.000	0.000	0.000
26	K	26	PRO	0	0.078	0.023	33.631	0.001	0.001	0.000	0.000	0.000	0.000
27	K	27	THR	0	-0.014	-0.001	30.687	-0.007	-0.007	0.000	0.000	0.000	0.000
28	K	28	GLY	0	0.026	0.036	28.282	0.004	0.004	0.000	0.000	0.000	0.000
29	K	29	ARG	1	0.943	0.940	27.006	-0.056	-0.056	0.000	0.000	0.000	0.000
30	K	30	PHE	0	0.013	0.007	20.578	0.013	0.013	0.000	0.000	0.000	0.000
31	K	31	PRO	0	-0.032	-0.005	21.733	-0.009	-0.009	0.000	0.000	0.000	0.000
32	K	32	THR	0	0.062	0.042	22.121	0.000	0.000	0.000	0.000	0.000	0.000
33	K	33	ARG	1	0.815	0.886	15.528	0.231	0.231	0.000	0.000	0.000	0.000
34	K	34	SER	0	0.000	-0.008	20.912	-0.012	-0.012	0.000	0.000	0.000	0.000
35	K	35	GLY	0	-0.003	0.010	23.984	-0.007	-0.007	0.000	0.000	0.000	0.000
36	K	36	LEU	0	0.010	-0.001	18.434	-0.004	-0.004	0.000	0.000	0.000	0.000
37	K	37	LEU	0	0.008	0.005	18.964	-0.009	-0.009	0.000	0.000	0.000	0.000
38	K	38	GLY	0	-0.008	0.002	21.837	-0.009	-0.009	0.000	0.000	0.000	0.000
39	K	39	LEU	0	-0.035	-0.009	22.862	0.000	0.000	0.000	0.000	0.000	0.000
40	K	40	LEU	0	0.037	0.012	18.162	-0.001	-0.001	0.000	0.000	0.000	0.000
41	K	41	GLY	0	0.022	-0.001	22.616	-0.007	-0.007	0.000	0.000	0.000	0.000
42	K	42	ALA	0	-0.044	-0.002	24.972	0.004	0.004	0.000	0.000	0.000	0.000
43	K	43	CYS	0	-0.046	-0.028	24.164	0.008	0.008	0.000	0.000	0.000	0.000
44	K	44	LEU	0	0.067	0.032	21.615	0.001	0.001	0.000	0.000	0.000	0.000
45	K	45	GLY	0	-0.042	-0.014	25.876	0.012	0.012	0.000	0.000	0.000	0.000
46	K	46	ILE	0	-0.020	-0.005	24.667	0.000	0.000	0.000	0.000	0.000	0.000
47	K	47	GLN	0	-0.024	-0.006	29.257	0.013	0.013	0.000	0.000	0.000	0.000
48	K	48	ARG	1	0.948	0.945	31.181	0.073	0.073	0.000	0.000	0.000	0.000
49	K	49	ASP	-1	-0.904	-0.948	32.203	-0.107	-0.107	0.000	0.000	0.000	0.000
50	K	50	ASP	-1	-0.808	-0.862	29.559	-0.169	-0.169	0.000	0.000	0.000	0.000
51	K	51	THR	0	0.016	-0.027	28.808	-0.008	-0.008	0.000	0.000	0.000	0.000
52	K	52	SER	0	0.013	0.007	26.894	-0.007	-0.007	0.000	0.000	0.000	0.000
53	K	53	SER	0	-0.007	-0.010	25.072	-0.027	-0.027	0.000	0.000	0.000	0.000
54	K	54	LEU	0	-0.072	-0.034	23.955	-0.014	-0.014	0.000	0.000	0.000	0.000
55	K	55	GLN	0	-0.020	-0.006	23.058	-0.005	-0.005	0.000	0.000	0.000	0.000
56	K	56	ALA	0	0.051	0.037	20.845	-0.022	-0.022	0.000	0.000	0.000	0.000
57	K	57	LEU	0	-0.012	0.051	19.018	-0.042	-0.042	0.000	0.000	0.000	0.000
58	K	58	SER	0	-0.042	-0.037	18.411	-0.025	-0.025	0.000	0.000	0.000	0.000
59	K	59	GLU	-1	-0.901	-0.967	17.148	-0.293	-0.293	0.000	0.000	0.000	0.000
60	K	60	SER	0	-0.037	-0.068	15.011	-0.066	-0.066	0.000	0.000	0.000	0.000
61	K	61	VAL	0	-0.024	0.015	13.434	-0.105	-0.105	0.000	0.000	0.000	0.000
62	K	62	GLN	0	-0.018	-0.002	10.617	-0.020	-0.020	0.000	0.000	0.000	0.000
63	K	63	PHE	0	0.009	0.001	12.372	0.002	0.002	0.000	0.000	0.000	0.000
64	K	64	ALA	0	0.012	0.000	11.916	0.010	0.010	0.000	0.000	0.000	0.000
65	K	65	VAL	0	-0.023	-0.008	13.899	0.016	0.016	0.000	0.000	0.000	0.000
66	K	66	ARG	1	0.838	0.924	17.192	-0.269	-0.269	0.000	0.000	0.000	0.000
67	K	67	CYS	0	-0.060	-0.027	18.845	-0.031	-0.031	0.000	0.000	0.000	0.000
68	K	68	ASP	-1	-0.740	-0.831	21.902	0.190	0.190	0.000	0.000	0.000	0.000
69	K	69	GLU	-1	-0.930	-0.970	24.367	0.104	0.104	0.000	0.000	0.000	0.000
70	K	70	LEU	0	-0.011	0.008	27.828	0.007	0.007	0.000	0.000	0.000	0.000
71	K	71	ILE	0	-0.015	-0.016	29.932	0.001	0.001	0.000	0.000	0.000	0.000
72	K	72	LEU	0	0.007	-0.007	32.232	-0.002	-0.002	0.000	0.000	0.000	0.000
73	K	73	ASP	-1	-0.946	-0.947	35.254	0.061	0.061	0.000	0.000	0.000	0.000
74	K	74	ASP	-1	-0.953	-0.994	34.734	0.083	0.083	0.000	0.000	0.000	0.000
75	K	75	ARG	1	0.924	0.960	35.801	-0.075	-0.075	0.000	0.000	0.000	0.000
76	K	76	ARG	1	0.933	0.965	29.586	-0.137	-0.137	0.000	0.000	0.000	0.000
77	K	77	VAL	0	0.008	0.009	33.151	-0.005	-0.005	0.000	0.000	0.000	0.000
78	K	78	SER	0	0.003	0.000	32.152	0.001	0.001	0.000	0.000	0.000	0.000
79	K	79	VAL	0	0.021	0.019	28.948	-0.005	-0.005	0.000	0.000	0.000	0.000
80	K	80	THR	0	-0.020	-0.005	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
81	K	81	GLY	0	-0.007	-0.005	34.522	-0.002	-0.002	0.000	0.000	0.000	0.000
82	K	82	LEU	0	0.017	0.012	36.252	0.000	0.000	0.000	0.000	0.000	0.000
83	K	83	ARG	1	0.954	0.967	38.383	-0.011	-0.011	0.000	0.000	0.000	0.000
84	K	84	ASP	-1	-0.882	-0.938	40.943	-0.002	-0.002	0.000	0.000	0.000	0.000
85	K	85	TYR	0	-0.069	-0.054	42.699	-0.002	-0.002	0.000	0.000	0.000	0.000
86	K	86	HIS	0	0.010	0.011	41.629	-0.002	-0.002	0.000	0.000	0.000	0.000
87	K	87	THR	0	0.011	-0.001	45.355	-0.002	-0.002	0.000	0.000	0.000	0.000
88	K	88	VAL	0	-0.025	-0.024	45.718	-0.002	-0.002	0.000	0.000	0.000	0.000
89	K	89	LEU	0	0.050	0.030	48.816	0.001	0.001	0.000	0.000	0.000	0.000
90	K	90	GLY	0	0.047	0.039	52.036	-0.001	-0.001	0.000	0.000	0.000	0.000
91	K	91	ALA	0	-0.080	-0.033	48.478	-0.002	-0.002	0.000	0.000	0.000	0.000
92	K	92	ARG	1	0.943	0.964	42.769	0.038	0.038	0.000	0.000	0.000	0.000
93	K	93	GLU	-1	-0.890	-0.943	49.627	-0.021	-0.021	0.000	0.000	0.000	0.000
94	K	94	ASP	-1	-0.879	-0.927	50.107	-0.028	-0.028	0.000	0.000	0.000	0.000
95	K	95	TYR	0	-0.112	-0.069	43.438	-0.002	-0.002	0.000	0.000	0.000	0.000
96	K	96	ARG	1	0.965	0.969	47.867	0.038	0.038	0.000	0.000	0.000	0.000
97	K	97	GLY	0	0.010	0.015	50.801	0.002	0.002	0.000	0.000	0.000	0.000
98	K	98	LEU	0	0.000	-0.019	52.653	-0.001	-0.001	0.000	0.000	0.000	0.000
99	K	99	LYS	1	0.948	1.005	54.900	0.025	0.025	0.000	0.000	0.000	0.000
100	K	100	SER	0	-0.004	-0.015	53.474	-0.001	-0.001	0.000	0.000	0.000	0.000
101	K	101	HIS	0	0.021	0.012	51.482	0.000	0.000	0.000	0.000	0.000	0.000
102	K	102	GLU	-1	-0.895	-0.946	54.507	-0.013	-0.013	0.000	0.000	0.000	0.000
103	K	103	THR	0	-0.009	-0.029	52.944	0.000	0.000	0.000	0.000	0.000	0.000
104	K	104	ILE	0	-0.046	0.003	46.794	0.000	0.000	0.000	0.000	0.000	0.000
105	K	105	GLN	0	0.029	0.020	47.972	0.001	0.001	0.000	0.000	0.000	0.000
106	K	106	THR	0	-0.078	-0.025	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
107	K	107	TRP	0	0.045	0.025	42.429	0.001	0.001	0.000	0.000	0.000	0.000
108	K	108	ARG	1	0.864	0.926	38.216	0.018	0.018	0.000	0.000	0.000	0.000
109	K	109	GLU	-1	-0.857	-0.929	35.832	0.013	0.013	0.000	0.000	0.000	0.000
110	K	110	TYR	0	-0.039	-0.024	34.325	-0.008	-0.008	0.000	0.000	0.000	0.000
111	K	111	LEU	0	-0.047	-0.020	28.963	0.004	0.004	0.000	0.000	0.000	0.000
112	K	112	CYS	0	-0.006	-0.009	32.966	-0.006	-0.006	0.000	0.000	0.000	0.000
113	K	113	ASP	-1	-0.833	-0.917	32.961	0.053	0.053	0.000	0.000	0.000	0.000
114	K	114	ALA	0	-0.041	-0.005	28.226	0.008	0.008	0.000	0.000	0.000	0.000
115	K	115	SER	0	-0.006	-0.020	26.308	-0.013	-0.013	0.000	0.000	0.000	0.000
116	K	116	PHE	0	0.023	0.006	21.683	0.009	0.009	0.000	0.000	0.000	0.000
117	K	117	THR	0	-0.037	-0.056	17.597	-0.015	-0.015	0.000	0.000	0.000	0.000
118	K	118	VAL	0	-0.046	-0.026	16.209	0.022	0.022	0.000	0.000	0.000	0.000
119	K	119	ALA	0	0.022	0.011	11.745	0.008	0.008	0.000	0.000	0.000	0.000
120	K	120	LEU	0	-0.018	-0.009	12.545	-0.020	-0.020	0.000	0.000	0.000	0.000
121	K	121	TRP	0	-0.006	-0.022	7.773	0.096	0.096	0.000	0.000	0.000	0.000
122	K	122	LEU	0	-0.004	0.005	9.485	0.078	0.078	0.000	0.000	0.000	0.000
123	K	123	THR	0	-0.013	-0.029	8.767	-0.234	-0.234	0.000	0.000	0.000	0.000
124	K	124	PRO	0	-0.015	-0.029	8.128	-0.006	-0.006	0.000	0.000	0.000	0.000
125	K	125	HIS	0	-0.016	0.001	10.324	-0.005	-0.005	0.000	0.000	0.000	0.000
126	K	126	ALA	0	-0.027	0.009	12.989	0.082	0.082	0.000	0.000	0.000	0.000
127	K	127	THR	0	-0.017	-0.001	14.646	0.018	0.018	0.000	0.000	0.000	0.000
128	K	128	MET	0	-0.020	-0.004	16.614	0.035	0.035	0.000	0.000	0.000	0.000
129	K	129	VAL	0	0.028	0.004	14.514	-0.105	-0.105	0.000	0.000	0.000	0.000
130	K	130	ILE	0	0.070	0.025	10.016	0.083	0.083	0.000	0.000	0.000	0.000
131	K	131	SER	0	0.030	0.011	14.139	0.069	0.069	0.000	0.000	0.000	0.000
132	K	132	GLU	-1	-0.897	-0.955	16.263	-0.325	-0.325	0.000	0.000	0.000	0.000
133	K	133	LEU	0	-0.002	0.000	15.294	0.053	0.053	0.000	0.000	0.000	0.000
134	K	134	GLU	-1	-0.944	-0.969	15.566	-0.229	-0.229	0.000	0.000	0.000	0.000
135	K	135	LYS	1	0.938	0.967	17.996	0.255	0.255	0.000	0.000	0.000	0.000
136	K	136	ALA	0	-0.007	-0.006	21.036	0.026	0.026	0.000	0.000	0.000	0.000
137	K	137	VAL	0	-0.013	-0.020	19.672	0.024	0.024	0.000	0.000	0.000	0.000
138	K	138	LEU	0	-0.043	-0.013	19.803	0.023	0.023	0.000	0.000	0.000	0.000
139	K	139	LYS	1	0.855	0.934	23.442	0.137	0.137	0.000	0.000	0.000	0.000
140	K	140	PRO	0	0.006	0.031	26.260	-0.010	-0.010	0.000	0.000	0.000	0.000
141	K	141	ARG	1	0.913	0.943	27.510	0.142	0.142	0.000	0.000	0.000	0.000
142	K	142	TYR	0	-0.033	-0.007	29.992	0.009	0.009	0.000	0.000	0.000	0.000
143	K	143	THR	0	-0.045	-0.035	30.487	-0.001	-0.001	0.000	0.000	0.000	0.000
144	K	144	PRO	0	0.038	0.033	27.739	-0.001	-0.001	0.000	0.000	0.000	0.000
145	K	145	TYR	0	-0.045	-0.040	29.026	0.004	0.004	0.000	0.000	0.000	0.000
146	K	146	LEU	0	0.012	0.025	26.706	-0.006	-0.006	0.000	0.000	0.000	0.000
147	K	147	GLY	0	0.076	0.047	28.690	0.007	0.007	0.000	0.000	0.000	0.000
148	K	148	ARG	1	0.797	0.884	30.008	0.006	0.006	0.000	0.000	0.000	0.000
149	K	149	ARG	1	0.942	0.971	33.487	0.058	0.058	0.000	0.000	0.000	0.000
150	K	150	SER	0	0.018	0.002	35.300	-0.001	-0.001	0.000	0.000	0.000	0.000
151	K	151	CYS	0	-0.064	-0.013	32.735	0.006	0.006	0.000	0.000	0.000	0.000
152	K	152	PRO	0	0.039	0.014	32.354	-0.004	-0.004	0.000	0.000	0.000	0.000
153	K	153	LEU	0	0.001	0.004	26.556	0.003	0.003	0.000	0.000	0.000	0.000
154	K	154	THR	0	-0.058	-0.036	30.077	0.000	0.000	0.000	0.000	0.000	0.000
155	K	155	HIS	0	-0.010	-0.023	22.555	0.014	0.014	0.000	0.000	0.000	0.000
156	K	156	PRO	0	-0.005	0.004	24.003	-0.008	-0.008	0.000	0.000	0.000	0.000
157	K	157	LEU	0	0.043	0.039	22.155	0.011	0.011	0.000	0.000	0.000	0.000
158	K	158	PHE	0	0.040	0.005	16.072	0.010	0.010	0.000	0.000	0.000	0.000
159	K	159	LEU	0	-0.038	-0.004	17.583	0.012	0.012	0.000	0.000	0.000	0.000
160	K	160	GLY	0	0.027	-0.005	15.323	0.008	0.008	0.000	0.000	0.000	0.000
161	K	161	THR	0	-0.013	0.003	11.143	-0.029	-0.029	0.000	0.000	0.000	0.000
162	K	162	CYS	0	-0.042	-0.002	8.630	0.161	0.161	0.000	0.000	0.000	0.000
163	K	163	GLN	0	0.023	-0.011	3.369	-1.614	-1.371	0.011	-0.080	-0.174	0.000
164	K	164	ALA	0	-0.029	-0.002	3.719	-0.651	0.102	0.047	-0.282	-0.518	0.002
165	K	165	SER	0	0.032	0.008	2.902	-2.494	-0.136	1.045	-1.396	-2.007	-0.002
166	K	166	ASP	-1	-0.855	-0.921	3.544	-1.388	-0.988	0.029	0.161	-0.589	-0.002
167	K	167	PRO	0	0.011	0.012	6.314	0.170	0.170	0.000	0.000	0.000	0.000
168	K	168	GLN	0	0.059	0.021	8.705	0.061	0.061	0.000	0.000	0.000	0.000
169	K	169	LYS	1	0.927	0.963	7.455	-1.512	-1.512	0.000	0.000	0.000	0.000
170	K	170	ALA	0	0.042	0.018	8.438	-0.020	-0.020	0.000	0.000	0.000	0.000
171	K	171	LEU	0	0.018	-0.003	9.822	-0.191	-0.191	0.000	0.000	0.000	0.000
172	K	172	LEU	0	-0.072	-0.044	12.520	-0.076	-0.076	0.000	0.000	0.000	0.000
173	K	173	ASN	0	-0.080	-0.015	9.997	-0.074	-0.074	0.000	0.000	0.000	0.000
174	K	174	TYR	0	0.024	0.007	12.300	-0.124	-0.124	0.000	0.000	0.000	0.000
175	K	175	GLU	-1	-0.911	-0.928	16.941	0.253	0.253	0.000	0.000	0.000	0.000
176	K	176	PRO	0	-0.026	-0.020	20.417	-0.025	-0.025	0.000	0.000	0.000	0.000
177	K	177	VAL	0	0.016	-0.007	17.976	0.013	0.013	0.000	0.000	0.000	0.000
178	K	178	GLY	0	0.008	-0.004	20.015	-0.021	-0.021	0.000	0.000	0.000	0.000
179	K	179	GLY	0	-0.009	0.010	21.138	-0.017	-0.017	0.000	0.000	0.000	0.000
180	K	180	ASP	-1	-0.872	-0.935	19.706	0.229	0.229	0.000	0.000	0.000	0.000
181	K	181	ILE	0	-0.015	-0.031	14.029	-0.005	-0.005	0.000	0.000	0.000	0.000
182	K	182	TYR	0	-0.018	0.004	16.834	0.003	0.003	0.000	0.000	0.000	0.000
183	K	183	SER	0	0.005	-0.034	10.707	-0.051	-0.051	0.000	0.000	0.000	0.000
184	K	184	GLU	-1	-0.812	-0.915	12.235	-0.204	-0.204	0.000	0.000	0.000	0.000
185	K	185	GLU	-1	-0.926	-0.957	5.245	-0.630	-0.630	0.000	0.000	0.000	0.000
186	K	186	SER	0	-0.034	-0.003	9.743	0.144	0.144	0.000	0.000	0.000	0.000
187	K	187	VAL	0	0.070	0.033	8.747	0.001	0.001	0.000	0.000	0.000	0.000
188	K	188	THR	0	-0.003	-0.011	8.689	-0.063	-0.063	0.000	0.000	0.000	0.000
189	K	189	GLY	0	-0.017	0.005	11.337	-0.062	-0.062	0.000	0.000	0.000	0.000
190	K	190	HIS	0	-0.025	-0.014	13.667	-0.094	-0.094	0.000	0.000	0.000	0.000
191	K	191	HIS	0	0.046	0.018	15.337	-0.038	-0.038	0.000	0.000	0.000	0.000
192	K	192	LEU	0	-0.048	-0.009	17.943	-0.032	-0.032	0.000	0.000	0.000	0.000
193	K	193	LYS	1	0.960	0.979	16.668	-0.008	-0.008	0.000	0.000	0.000	0.000
194	K	194	PHE	0	-0.029	-0.007	19.983	0.002	0.002	0.000	0.000	0.000	0.000
195	K	195	THR	0	0.019	0.014	21.635	-0.010	-0.010	0.000	0.000	0.000	0.000
196	K	196	ALA	0	0.011	0.012	22.671	0.005	0.005	0.000	0.000	0.000	0.000
197	K	197	ARG	1	0.901	0.938	24.578	0.033	0.033	0.000	0.000	0.000	0.000
198	K	198	ASP	-1	-0.829	-0.919	21.851	-0.039	-0.039	0.000	0.000	0.000	0.000
199	K	199	GLU	-1	-0.797	-0.899	19.541	-0.177	-0.177	0.000	0.000	0.000	0.000
200	K	200	PRO	0	-0.022	0.006	22.580	0.014	0.014	0.000	0.000	0.000	0.000
201	K	201	MET	0	0.002	0.003	24.927	-0.012	-0.012	0.000	0.000	0.000	0.000
202	K	202	ILE	0	0.043	0.026	23.939	0.010	0.010	0.000	0.000	0.000	0.000
203	K	203	THR	0	-0.012	-0.003	27.855	0.005	0.005	0.000	0.000	0.000	0.000
204	K	204	LEU	0	-0.025	-0.015	30.271	0.008	0.008	0.000	0.000	0.000	0.000
205	K	205	PRO	0	0.046	0.014	31.531	0.001	0.001	0.000	0.000	0.000	0.000
206	K	206	ARG	1	0.866	0.931	31.142	0.073	0.073	0.000	0.000	0.000	0.000
207	K	207	GLN	0	0.053	0.042	31.081	0.010	0.010	0.000	0.000	0.000	0.000
208	K	208	PHE	0	-0.012	-0.011	26.758	-0.006	-0.006	0.000	0.000	0.000	0.000
209	K	209	ALA	0	0.018	-0.003	25.373	0.009	0.009	0.000	0.000	0.000	0.000
210	K	210	SER	0	-0.053	-0.042	24.737	-0.003	-0.003	0.000	0.000	0.000	0.000
211	K	211	ARG	1	0.904	0.962	16.770	0.065	0.065	0.000	0.000	0.000	0.000
212	K	212	GLU	-1	-0.908	-0.970	19.354	0.021	0.021	0.000	0.000	0.000	0.000
213	K	213	TRP	0	-0.070	-0.005	16.116	-0.021	-0.021	0.000	0.000	0.000	0.000
214	K	214	TYR	0	0.028	0.006	13.657	0.018	0.018	0.000	0.000	0.000	0.000
215	K	215	VAL	0	-0.017	-0.018	15.861	0.010	0.010	0.000	0.000	0.000	0.000
216	K	216	ILE	0	-0.029	-0.010	13.112	0.018	0.018	0.000	0.000	0.000	0.000
217	K	217	LYS	1	0.954	0.974	16.815	-0.199	-0.199	0.000	0.000	0.000	0.000
218	K	218	GLY	0	-0.010	0.011	19.205	0.044	0.044	0.000	0.000	0.000	0.000

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