FMO DATABASE

FMODB ID: N182Q

Calculation Name: 2AP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AP3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-03-13

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2032314.203305
FMO2-HF: Nuclear repulsion	1953897.508427
FMO2-HF: Total energy	-78416.694878
FMO2-MP2: Total energy	-78650.665966

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(A:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

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.
-0.323	4.055	1.022	-2.137	-3.262	-0.01

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.010

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	A	3	MET	0	-0.017	-0.020	3.758	-1.207	0.139	0.007	-0.627	-0.726	0.002
4	A	4	GLY	0	0.028	0.027	3.229	0.404	1.183	0.051	-0.355	-0.474	0.001
5	A	5	ILE	0	-0.060	-0.026	3.083	0.509	1.488	0.224	-0.314	-0.889	-0.003
6	A	6	GLN	0	0.020	0.016	2.708	-1.460	-0.186	0.740	-0.841	-1.173	-0.010
7	A	7	ARG	1	0.907	0.938	5.452	1.057	1.057	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.001	-0.004	8.165	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.096	0.061	8.709	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.110	0.041	10.948	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.031	0.018	13.823	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.028	-0.025	12.768	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.002	-0.007	14.222	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.743	-0.869	16.679	0.061	0.061	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.974	0.988	16.689	0.048	0.048	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.848	0.926	18.638	0.063	0.063	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.819	-0.899	20.747	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.071	0.024	22.360	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.917	0.962	19.895	0.100	0.100	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.030	-0.012	25.205	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.028	-0.048	27.070	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.029	0.000	27.709	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.949	0.988	29.187	0.071	0.071	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.027	-0.032	30.136	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.001	0.000	33.168	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.880	-0.954	33.982	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.850	0.943	35.441	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.015	0.013	37.219	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.910	0.959	38.812	0.023	0.023	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.933	-0.969	38.212	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.903	-0.947	41.285	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.821	-0.856	43.489	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.964	-0.968	45.323	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.021	-0.007	46.919	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.031	0.019	47.892	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.924	0.957	47.774	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.028	-0.009	51.349	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.024	0.020	53.802	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.013	0.011	54.447	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.941	0.963	52.855	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.931	0.977	57.523	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.031	0.007	58.222	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.039	0.028	59.539	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.945	-0.979	61.394	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.078	-0.034	63.155	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.873	-0.940	62.766	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.863	-0.921	64.896	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.906	0.943	66.814	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.945	0.991	68.790	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.847	0.906	65.773	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.946	0.974	70.835	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.020	0.021	73.743	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.073	-0.043	74.385	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.940	-0.963	77.036	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.849	-0.938	79.730	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.073	-0.030	78.370	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.009	-0.008	80.784	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.026	0.017	83.837	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.959	0.960	85.911	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.819	-0.886	88.067	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.044	-0.007	87.665	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.021	-0.002	87.260	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.022	0.009	83.324	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.901	0.947	82.955	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.004	0.003	82.460	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.854	0.898	77.941	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.059	0.044	78.611	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.003	-0.005	77.562	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.884	0.924	77.364	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.813	-0.884	75.215	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.040	-0.021	73.162	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.077	-0.031	72.395	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.917	0.963	70.445	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.008	0.005	68.341	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.020	-0.011	67.729	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.807	-0.892	66.786	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.876	-0.936	65.986	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.816	0.908	63.308	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.033	-0.015	61.931	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.842	0.908	61.416	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.832	-0.923	58.091	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.018	-0.020	55.543	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.776	-0.857	56.535	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.871	0.935	54.681	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.857	-0.917	51.715	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.844	-0.926	51.598	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.909	-0.959	51.768	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.047	-0.018	48.616	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.012	-0.001	46.857	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.965	0.993	46.892	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.941	0.967	44.692	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.009	-0.057	43.170	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.901	-0.958	42.133	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.084	-0.057	42.450	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.906	-0.951	39.769	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.035	-0.016	36.891	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.893	0.948	37.288	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.896	0.959	36.863	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.014	0.032	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.878	0.909	30.703	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.024	0.025	29.563	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.072	-0.040	25.990	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.027	-0.015	26.920	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.921	-0.953	26.940	0.039	0.039	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.036	-0.019	23.171	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.070	-0.012	21.824	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.921	-0.957	18.343	0.175	0.175	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.040	0.021	19.506	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.780	-0.890	21.139	0.115	0.115	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.030	-0.014	23.888	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.799	0.872	22.146	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.797	0.877	23.925	-0.102	-0.102	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.891	0.938	26.597	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.789	-0.886	27.185	0.039	0.039	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.007	0.004	27.168	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.919	0.955	30.193	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.017	0.027	32.798	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.011	-0.001	32.018	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.820	-0.906	33.710	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.949	-0.972	36.006	0.027	0.027	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.066	-0.029	38.093	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.019	-0.008	36.242	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.925	0.966	37.530	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.911	-0.956	42.090	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.838	0.917	42.568	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.016	41.158	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.956	0.993	46.239	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.012	-0.020	47.297	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.066	-0.039	48.796	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.041	0.031	50.528	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.957	-0.972	52.645	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.025	-0.026	53.023	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.047	0.023	54.497	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.902	0.956	56.264	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.044	-0.030	58.169	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.049	0.025	58.483	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.904	0.931	58.631	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.854	0.944	62.269	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.046	0.024	63.611	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.049	0.057	63.541	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.009	-0.020	65.203	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.089	-0.058	68.057	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.758	-0.880	67.846	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.881	0.927	70.389	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.086	-0.043	72.115	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.001	0.007	74.097	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.053	0.006	71.634	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.949	0.961	75.295	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.015	0.008	78.135	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.023	0.006	78.786	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.040	0.002	80.320	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.044	-0.016	82.333	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.009	-0.002	85.193	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.888	-0.941	88.091	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.051	-0.006	84.222	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.065	0.018	85.590	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.029	-0.008	82.137	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.018	0.015	83.177	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.047	0.022	82.383	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.021	0.001	79.206	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.024	0.012	78.495	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.979	-0.992	77.755	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.924	0.948	75.911	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.016	0.011	74.146	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.968	1.012	72.968	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.027	-0.011	71.454	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.003	0.015	69.070	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.904	-0.954	68.139	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.046	-0.026	66.271	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.037	-0.045	65.290	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.016	-0.008	63.233	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.919	0.974	62.662	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.967	0.982	61.361	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.004	0.008	57.987	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.888	0.944	57.784	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.957	-0.970	56.925	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.017	-0.014	54.000	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.025	0.014	53.274	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.837	-0.917	52.453	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.879	0.934	50.683	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.057	0.028	47.424	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.026	0.002	47.639	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.912	0.950	46.740	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.009	0.024	43.479	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.013	-0.001	42.828	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.011	-0.007	41.973	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.898	0.963	39.862	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.042	0.009	37.943	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.014	-0.013	35.396	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.963	0.983	35.795	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.803	-0.914	34.312	0.026	0.026	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.878	0.951	32.330	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.042	-0.017	30.925	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.921	-0.935	29.985	0.026	0.026	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.036	-0.018	27.726	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-1.005	-0.976	26.254	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)