FMO DATABASE

FMODB ID: 9GZJ2

Calculation Name: 3L8I-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L8I

Chain ID: D

ChEMBL ID:

UniProt ID: Q9BUL8

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:

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2250140.160254
FMO2-HF: Nuclear repulsion	2167416.457077
FMO2-HF: Total energy	-82723.703177
FMO2-MP2: Total energy	-82965.114715

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(D:8:MET)

Summations of interaction energy for fragment #1(D:8: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.
-27.885	-22.787	10.993	-7.618	-8.474	-0.056

Interaction energy analysis for fragmet #1(D:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.011

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	D	10	ASN	0	-0.043	-0.036	2.253	-8.125	-3.709	1.262	-2.131	-3.547	0.008
4	D	11	GLU	-1	-0.848	-0.930	1.850	-23.149	-22.660	9.732	-5.468	-4.754	-0.064
5	D	12	ALA	0	-0.033	-0.004	4.762	0.886	1.079	-0.001	-0.019	-0.173	0.000
6	D	13	GLU	-1	-0.947	-0.956	6.423	2.669	2.669	0.000	0.000	0.000	0.000
7	D	14	THR	0	-0.020	-0.001	7.382	0.193	0.193	0.000	0.000	0.000	0.000
8	D	15	THR	0	-0.013	-0.003	9.401	-0.215	-0.215	0.000	0.000	0.000	0.000
9	D	16	SER	0	0.034	0.021	10.716	-0.022	-0.022	0.000	0.000	0.000	0.000
10	D	17	MET	0	0.035	-0.002	12.510	0.121	0.121	0.000	0.000	0.000	0.000
11	D	18	VAL	0	0.006	0.007	13.892	0.103	0.103	0.000	0.000	0.000	0.000
12	D	19	SER	0	0.028	-0.012	14.549	0.018	0.018	0.000	0.000	0.000	0.000
13	D	20	MET	0	-0.071	-0.029	16.769	0.081	0.081	0.000	0.000	0.000	0.000
14	D	21	PRO	0	0.056	0.016	19.645	0.046	0.046	0.000	0.000	0.000	0.000
15	D	22	LEU	0	0.030	0.028	18.424	0.045	0.045	0.000	0.000	0.000	0.000
16	D	23	TYR	0	-0.020	-0.023	16.342	0.065	0.065	0.000	0.000	0.000	0.000
17	D	24	ALA	0	-0.022	-0.008	22.584	0.024	0.024	0.000	0.000	0.000	0.000
18	D	25	VAL	0	-0.027	-0.013	24.829	0.016	0.016	0.000	0.000	0.000	0.000
19	D	26	MET	0	0.001	0.011	24.109	0.017	0.017	0.000	0.000	0.000	0.000
20	D	27	TYR	0	0.017	-0.002	20.379	0.034	0.034	0.000	0.000	0.000	0.000
21	D	28	PRO	0	-0.020	0.000	26.197	0.020	0.020	0.000	0.000	0.000	0.000
22	D	29	VAL	0	0.031	0.022	29.228	0.013	0.013	0.000	0.000	0.000	0.000
23	D	30	PHE	0	0.013	-0.007	24.361	0.012	0.012	0.000	0.000	0.000	0.000
24	D	31	ASN	0	0.035	0.008	28.270	0.018	0.018	0.000	0.000	0.000	0.000
25	D	32	GLU	-1	-0.888	-0.913	31.276	-0.041	-0.041	0.000	0.000	0.000	0.000
26	D	33	LEU	0	-0.042	-0.012	32.085	0.005	0.005	0.000	0.000	0.000	0.000
27	D	34	GLU	-1	-0.856	-0.917	30.104	0.011	0.011	0.000	0.000	0.000	0.000
28	D	35	ARG	1	0.762	0.869	34.188	0.037	0.037	0.000	0.000	0.000	0.000
29	D	36	VAL	0	-0.011	-0.007	37.754	0.003	0.003	0.000	0.000	0.000	0.000
30	D	37	ASN	0	-0.005	-0.004	36.336	0.008	0.008	0.000	0.000	0.000	0.000
31	D	38	LEU	0	0.062	0.036	33.345	-0.003	-0.003	0.000	0.000	0.000	0.000
32	D	39	SER	0	0.030	0.014	32.629	0.002	0.002	0.000	0.000	0.000	0.000
33	D	40	ALA	0	0.009	0.011	31.825	0.002	0.002	0.000	0.000	0.000	0.000
34	D	41	ALA	0	0.046	0.017	30.468	-0.004	-0.004	0.000	0.000	0.000	0.000
35	D	42	GLN	0	0.015	0.012	28.113	-0.004	-0.004	0.000	0.000	0.000	0.000
36	D	43	THR	0	-0.014	-0.018	26.750	0.005	0.005	0.000	0.000	0.000	0.000
37	D	44	LEU	0	-0.023	-0.009	26.330	-0.004	-0.004	0.000	0.000	0.000	0.000
38	D	45	ARG	1	0.839	0.906	23.735	0.004	0.004	0.000	0.000	0.000	0.000
39	D	46	ALA	0	0.014	0.002	22.368	-0.015	-0.015	0.000	0.000	0.000	0.000
40	D	47	ALA	0	-0.021	-0.004	21.253	-0.002	-0.002	0.000	0.000	0.000	0.000
41	D	48	PHE	0	0.031	-0.003	21.169	-0.018	-0.018	0.000	0.000	0.000	0.000
42	D	49	ILE	0	-0.038	-0.007	17.508	-0.040	-0.040	0.000	0.000	0.000	0.000
43	D	50	LYS	1	0.793	0.879	16.711	-0.091	-0.091	0.000	0.000	0.000	0.000
44	D	51	ALA	0	0.027	0.014	16.000	-0.030	-0.030	0.000	0.000	0.000	0.000
45	D	52	GLU	-1	-0.735	-0.823	15.386	-0.496	-0.496	0.000	0.000	0.000	0.000
46	D	53	LYS	1	0.929	0.963	10.304	-0.205	-0.205	0.000	0.000	0.000	0.000
47	D	54	GLU	-1	-0.881	-0.919	11.162	-0.085	-0.085	0.000	0.000	0.000	0.000
48	D	55	ASN	0	-0.053	-0.027	11.467	-0.131	-0.131	0.000	0.000	0.000	0.000
49	D	56	PRO	0	0.014	0.012	10.098	0.067	0.067	0.000	0.000	0.000	0.000
50	D	57	GLY	0	0.013	-0.001	13.328	-0.031	-0.031	0.000	0.000	0.000	0.000
51	D	58	LEU	0	0.033	0.028	16.532	0.062	0.062	0.000	0.000	0.000	0.000
52	D	59	THR	0	-0.037	-0.057	18.594	0.062	0.062	0.000	0.000	0.000	0.000
53	D	60	GLN	0	0.016	-0.005	19.853	0.042	0.042	0.000	0.000	0.000	0.000
54	D	61	ASP	-1	-0.888	-0.933	20.143	-0.293	-0.293	0.000	0.000	0.000	0.000
55	D	62	ILE	0	-0.045	-0.030	22.480	0.030	0.030	0.000	0.000	0.000	0.000
56	D	63	ILE	0	-0.009	-0.012	24.495	0.022	0.022	0.000	0.000	0.000	0.000
57	D	64	MET	0	0.003	-0.001	24.911	0.019	0.019	0.000	0.000	0.000	0.000
58	D	65	LYS	1	0.802	0.894	26.484	0.175	0.175	0.000	0.000	0.000	0.000
59	D	66	ILE	0	-0.008	-0.004	28.583	0.013	0.013	0.000	0.000	0.000	0.000
60	D	67	LEU	0	-0.036	-0.025	28.805	0.011	0.011	0.000	0.000	0.000	0.000
61	D	68	GLU	-1	-0.845	-0.890	30.901	-0.139	-0.139	0.000	0.000	0.000	0.000
62	D	69	LYS	1	0.960	0.980	33.110	0.094	0.094	0.000	0.000	0.000	0.000
63	D	70	LYS	1	0.989	1.004	35.544	0.109	0.109	0.000	0.000	0.000	0.000
64	D	71	SER	0	-0.001	-0.011	37.157	0.005	0.005	0.000	0.000	0.000	0.000
65	D	72	VAL	0	0.039	0.019	38.822	0.005	0.005	0.000	0.000	0.000	0.000
66	D	73	GLU	-1	-0.876	-0.941	36.352	-0.062	-0.062	0.000	0.000	0.000	0.000
67	D	74	VAL	0	-0.100	-0.029	39.649	0.004	0.004	0.000	0.000	0.000	0.000
68	D	75	ASN	0	0.031	0.000	42.157	0.003	0.003	0.000	0.000	0.000	0.000
69	D	76	PHE	0	0.019	0.013	41.208	0.005	0.005	0.000	0.000	0.000	0.000
70	D	77	THR	0	-0.026	-0.028	41.618	0.004	0.004	0.000	0.000	0.000	0.000
71	D	78	GLU	-1	-0.875	-0.938	44.138	-0.043	-0.043	0.000	0.000	0.000	0.000
72	D	79	SER	0	0.004	-0.004	46.874	0.003	0.003	0.000	0.000	0.000	0.000
73	D	80	LEU	0	-0.043	-0.016	43.896	0.003	0.003	0.000	0.000	0.000	0.000
74	D	81	LEU	0	-0.042	-0.012	47.567	0.002	0.002	0.000	0.000	0.000	0.000
75	D	82	ARG	1	0.811	0.873	49.857	0.039	0.039	0.000	0.000	0.000	0.000
76	D	83	MET	0	0.006	0.009	50.349	0.001	0.001	0.000	0.000	0.000	0.000
77	D	84	ALA	0	-0.031	-0.008	51.142	0.002	0.002	0.000	0.000	0.000	0.000
78	D	85	ALA	0	-0.045	-0.022	52.749	0.002	0.002	0.000	0.000	0.000	0.000
79	D	86	ASP	-1	-0.870	-0.931	54.772	-0.018	-0.018	0.000	0.000	0.000	0.000
80	D	87	ASP	-1	-0.942	-0.950	51.713	-0.014	-0.014	0.000	0.000	0.000	0.000
81	D	88	VAL	0	-0.052	-0.032	54.851	0.000	0.000	0.000	0.000	0.000	0.000
82	D	89	GLU	-1	-0.862	-0.946	57.585	-0.009	-0.009	0.000	0.000	0.000	0.000
83	D	90	GLU	-1	-0.845	-0.893	53.106	-0.003	-0.003	0.000	0.000	0.000	0.000
84	D	91	TYR	0	-0.125	-0.103	49.309	0.000	0.000	0.000	0.000	0.000	0.000
85	D	92	MET	0	-0.021	0.003	55.319	0.001	0.001	0.000	0.000	0.000	0.000
86	D	93	ILE	0	-0.008	-0.007	58.183	0.002	0.002	0.000	0.000	0.000	0.000
87	D	94	GLU	-1	-0.820	-0.882	58.615	0.004	0.004	0.000	0.000	0.000	0.000
88	D	95	ARG	1	0.779	0.866	61.866	-0.005	-0.005	0.000	0.000	0.000	0.000
89	D	96	PRO	0	-0.018	-0.002	64.799	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	97	GLU	-1	-0.821	-0.905	67.384	0.004	0.004	0.000	0.000	0.000	0.000
91	D	98	PRO	0	0.023	0.000	68.318	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	99	GLU	-1	-0.832	-0.910	66.938	0.000	0.000	0.000	0.000	0.000	0.000
93	D	100	PHE	0	0.013	-0.011	61.539	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	101	GLN	0	0.080	0.046	63.731	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	102	ASP	-1	-0.850	-0.893	65.602	-0.008	-0.008	0.000	0.000	0.000	0.000
96	D	103	LEU	0	-0.043	-0.021	59.079	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	104	ASN	0	0.014	-0.005	60.591	-0.001	-0.001	0.000	0.000	0.000	0.000
98	D	105	GLU	-1	-0.781	-0.838	61.157	-0.011	-0.011	0.000	0.000	0.000	0.000
99	D	106	LYS	1	0.807	0.871	61.938	0.007	0.007	0.000	0.000	0.000	0.000
100	D	107	ALA	0	-0.048	-0.018	56.981	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	108	ARG	1	0.791	0.857	57.693	0.009	0.009	0.000	0.000	0.000	0.000
102	D	109	ALA	0	0.004	-0.001	59.461	-0.002	-0.002	0.000	0.000	0.000	0.000
103	D	110	LEU	0	-0.044	-0.031	54.707	-0.002	-0.002	0.000	0.000	0.000	0.000
104	D	111	LYS	1	0.846	0.921	53.523	0.011	0.011	0.000	0.000	0.000	0.000
105	D	112	GLN	0	0.074	0.048	55.803	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	113	ILE	0	-0.046	-0.013	57.980	-0.002	-0.002	0.000	0.000	0.000	0.000
107	D	114	LEU	0	-0.030	-0.021	52.263	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	115	SER	0	-0.008	-0.014	53.588	-0.002	-0.002	0.000	0.000	0.000	0.000
109	D	116	LYS	1	0.842	0.906	54.661	0.027	0.027	0.000	0.000	0.000	0.000
110	D	117	ILE	0	-0.041	-0.020	51.799	-0.002	-0.002	0.000	0.000	0.000	0.000
111	D	118	PRO	0	-0.018	-0.025	51.250	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	119	ASP	-1	-0.819	-0.865	53.482	-0.033	-0.033	0.000	0.000	0.000	0.000
113	D	120	GLU	-1	-0.840	-0.899	57.101	-0.030	-0.030	0.000	0.000	0.000	0.000
114	D	121	ILE	0	-0.070	-0.032	51.017	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	122	ASN	0	-0.052	-0.031	53.418	-0.003	-0.003	0.000	0.000	0.000	0.000
116	D	123	ASP	-1	-0.772	-0.880	56.482	-0.035	-0.035	0.000	0.000	0.000	0.000
117	D	124	ARG	1	0.918	0.963	55.123	0.046	0.046	0.000	0.000	0.000	0.000
118	D	125	VAL	0	0.018	-0.004	59.687	0.000	0.000	0.000	0.000	0.000	0.000
119	D	126	ARG	1	0.924	0.935	61.867	0.029	0.029	0.000	0.000	0.000	0.000
120	D	127	PHE	0	0.020	0.041	52.974	0.001	0.001	0.000	0.000	0.000	0.000
121	D	128	LEU	0	-0.053	-0.040	58.653	0.000	0.000	0.000	0.000	0.000	0.000
122	D	129	GLN	0	-0.086	-0.044	60.355	0.000	0.000	0.000	0.000	0.000	0.000
123	D	130	THR	0	0.056	0.017	57.835	0.001	0.001	0.000	0.000	0.000	0.000
124	D	131	ILE	0	-0.053	-0.036	54.654	0.001	0.001	0.000	0.000	0.000	0.000
125	D	132	LYS	1	0.906	0.958	58.076	0.030	0.030	0.000	0.000	0.000	0.000
126	D	133	ASP	-1	-0.797	-0.888	61.095	-0.022	-0.022	0.000	0.000	0.000	0.000
127	D	134	ILE	0	0.011	0.016	54.813	0.001	0.001	0.000	0.000	0.000	0.000
128	D	135	ALA	0	-0.019	-0.014	57.920	0.001	0.001	0.000	0.000	0.000	0.000
129	D	136	SER	0	-0.032	-0.024	58.773	0.002	0.002	0.000	0.000	0.000	0.000
130	D	137	ALA	0	0.059	0.036	59.331	0.001	0.001	0.000	0.000	0.000	0.000
131	D	138	ILE	0	-0.037	-0.016	54.580	0.001	0.001	0.000	0.000	0.000	0.000
132	D	139	LYS	1	0.902	0.953	58.288	0.020	0.020	0.000	0.000	0.000	0.000
133	D	140	GLU	-1	-0.878	-0.933	61.196	-0.012	-0.012	0.000	0.000	0.000	0.000
134	D	141	LEU	0	0.013	0.030	56.106	0.002	0.002	0.000	0.000	0.000	0.000
135	D	142	LEU	0	-0.022	-0.020	56.513	0.002	0.002	0.000	0.000	0.000	0.000
136	D	143	ASP	-1	-0.924	-0.962	59.513	-0.006	-0.006	0.000	0.000	0.000	0.000
137	D	144	THR	0	0.043	0.011	62.516	0.002	0.002	0.000	0.000	0.000	0.000
138	D	145	VAL	0	0.008	0.013	57.177	0.002	0.002	0.000	0.000	0.000	0.000
139	D	146	ASN	0	-0.059	-0.056	59.702	0.003	0.003	0.000	0.000	0.000	0.000
140	D	147	ASN	0	0.009	-0.003	62.011	0.002	0.002	0.000	0.000	0.000	0.000
141	D	148	VAL	0	0.043	0.033	62.383	0.001	0.001	0.000	0.000	0.000	0.000
142	D	149	PHE	0	-0.050	-0.032	57.744	0.002	0.002	0.000	0.000	0.000	0.000
143	D	150	LYS	1	0.876	0.923	61.013	0.003	0.003	0.000	0.000	0.000	0.000
144	D	151	LYS	1	0.930	0.984	65.280	0.001	0.001	0.000	0.000	0.000	0.000
145	D	152	TYR	0	-0.065	-0.036	64.412	0.001	0.001	0.000	0.000	0.000	0.000
146	D	153	GLN	0	-0.023	0.007	61.598	0.001	0.001	0.000	0.000	0.000	0.000
147	D	154	TYR	0	-0.001	-0.008	58.389	0.001	0.001	0.000	0.000	0.000	0.000
148	D	155	GLN	0	0.047	0.031	58.721	0.002	0.002	0.000	0.000	0.000	0.000
149	D	156	ASN	0	-0.003	0.032	54.656	0.003	0.003	0.000	0.000	0.000	0.000
150	D	157	ARG	1	1.031	1.003	47.940	-0.019	-0.019	0.000	0.000	0.000	0.000
151	D	158	ARG	1	0.861	0.917	53.308	-0.009	-0.009	0.000	0.000	0.000	0.000
152	D	159	ALA	0	0.024	0.013	50.947	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	160	LEU	0	0.107	0.062	51.430	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	161	GLU	-1	-0.894	-0.934	54.037	-0.004	-0.004	0.000	0.000	0.000	0.000
155	D	162	HIS	0	-0.039	-0.026	45.002	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	163	GLN	0	0.039	0.016	47.162	0.000	0.000	0.000	0.000	0.000	0.000
157	D	164	LYS	1	0.893	0.945	50.477	0.004	0.004	0.000	0.000	0.000	0.000
158	D	165	LYS	1	0.888	0.939	49.527	-0.002	-0.002	0.000	0.000	0.000	0.000
159	D	166	GLU	-1	-0.784	-0.880	44.149	-0.019	-0.019	0.000	0.000	0.000	0.000
160	D	167	PHE	0	0.053	0.032	48.051	-0.003	-0.003	0.000	0.000	0.000	0.000
161	D	168	VAL	0	0.016	0.003	50.652	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	169	LYS	1	0.805	0.906	42.781	0.019	0.019	0.000	0.000	0.000	0.000
163	D	170	TYR	0	0.015	-0.019	41.703	-0.006	-0.006	0.000	0.000	0.000	0.000
164	D	171	SER	0	0.014	0.033	47.675	-0.002	-0.002	0.000	0.000	0.000	0.000
165	D	172	LYS	1	0.839	0.881	47.571	0.035	0.035	0.000	0.000	0.000	0.000
166	D	173	SER	0	0.008	0.005	45.022	-0.003	-0.003	0.000	0.000	0.000	0.000
167	D	174	PHE	0	0.032	0.027	47.211	-0.004	-0.004	0.000	0.000	0.000	0.000
168	D	175	SER	0	-0.016	-0.016	49.316	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	176	ASP	-1	-0.857	-0.905	47.214	-0.041	-0.041	0.000	0.000	0.000	0.000
170	D	177	THR	0	-0.022	-0.013	45.654	-0.004	-0.004	0.000	0.000	0.000	0.000
171	D	178	LEU	0	0.021	0.020	47.514	-0.003	-0.003	0.000	0.000	0.000	0.000
172	D	179	LYS	1	0.914	0.951	51.028	0.038	0.038	0.000	0.000	0.000	0.000
173	D	180	THR	0	-0.037	-0.019	44.621	-0.002	-0.002	0.000	0.000	0.000	0.000
174	D	181	TYR	0	0.036	0.030	47.810	-0.004	-0.004	0.000	0.000	0.000	0.000
175	D	182	PHE	0	-0.070	-0.046	49.052	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	183	LYS	1	0.906	0.964	48.431	0.056	0.056	0.000	0.000	0.000	0.000
177	D	184	ASP	-1	-0.808	-0.904	44.124	-0.074	-0.074	0.000	0.000	0.000	0.000
178	D	185	GLY	0	0.019	0.035	46.997	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	186	LYS	1	0.803	0.880	42.474	0.078	0.078	0.000	0.000	0.000	0.000
180	D	187	ALA	0	0.048	0.022	45.802	0.001	0.001	0.000	0.000	0.000	0.000
181	D	188	ILE	0	0.019	0.017	41.596	0.002	0.002	0.000	0.000	0.000	0.000
182	D	189	ASN	0	0.016	-0.005	41.050	0.000	0.000	0.000	0.000	0.000	0.000
183	D	190	VAL	0	0.038	0.014	44.093	0.003	0.003	0.000	0.000	0.000	0.000
184	D	191	PHE	0	0.054	0.029	45.802	0.003	0.003	0.000	0.000	0.000	0.000
185	D	192	VAL	0	0.011	0.008	40.921	0.003	0.003	0.000	0.000	0.000	0.000
186	D	193	SER	0	-0.049	-0.026	44.090	0.005	0.005	0.000	0.000	0.000	0.000
187	D	194	ALA	0	0.052	0.021	45.923	0.003	0.003	0.000	0.000	0.000	0.000
188	D	195	ASN	0	0.042	0.021	45.115	0.005	0.005	0.000	0.000	0.000	0.000
189	D	196	ARG	1	0.906	0.957	38.538	0.054	0.054	0.000	0.000	0.000	0.000
190	D	197	LEU	0	-0.010	0.001	45.648	0.003	0.003	0.000	0.000	0.000	0.000
191	D	198	ILE	0	0.047	0.013	49.190	0.003	0.003	0.000	0.000	0.000	0.000
192	D	199	HIS	0	0.011	0.007	43.835	0.002	0.002	0.000	0.000	0.000	0.000
193	D	200	GLN	0	-0.001	-0.012	44.907	0.005	0.005	0.000	0.000	0.000	0.000
194	D	201	THR	0	-0.033	-0.009	48.841	0.002	0.002	0.000	0.000	0.000	0.000
195	D	202	ASN	0	0.081	0.041	49.455	0.003	0.003	0.000	0.000	0.000	0.000
196	D	203	LEU	0	0.028	0.016	46.014	0.003	0.003	0.000	0.000	0.000	0.000
197	D	204	ILE	0	-0.074	-0.023	49.963	0.003	0.003	0.000	0.000	0.000	0.000
198	D	205	LEU	0	0.015	0.011	53.287	0.002	0.002	0.000	0.000	0.000	0.000
199	D	206	GLN	0	0.012	0.002	48.052	0.000	0.000	0.000	0.000	0.000	0.000
200	D	207	THR	0	-0.055	-0.043	51.413	0.003	0.003	0.000	0.000	0.000	0.000
201	D	208	PHE	0	-0.027	-0.034	53.089	0.002	0.002	0.000	0.000	0.000	0.000
202	D	209	LYS	1	0.847	0.947	54.833	-0.005	-0.005	0.000	0.000	0.000	0.000
203	D	210	THR	0	-0.044	-0.035	51.870	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:8:MET)