FMO DATABASE

FMODB ID: N9MJQ

Calculation Name: 3GUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GUY

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2236130.966669
FMO2-HF: Nuclear repulsion	2158093.311229
FMO2-HF: Total energy	-78037.655439
FMO2-MP2: Total energy	-78263.220094

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:LEU)

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

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.
-13.961	0.227	6.733	-6.491	-14.428	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.038

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	VAL	0	0.038	0.023	2.658	-2.004	1.265	0.426	-1.255	-2.441	0.004
4	A	4	ILE	0	-0.012	0.006	4.249	-0.223	-0.104	0.000	-0.020	-0.099	0.000
5	A	5	THR	0	0.014	-0.007	7.837	0.064	0.064	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.015	0.004	10.893	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.009	0.005	10.796	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.009	-0.008	12.713	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.002	-0.016	15.236	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.007	0.003	16.933	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.063	0.022	16.128	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.084	0.047	13.242	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.044	-0.017	12.276	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.802	-0.886	13.267	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.000	-0.001	11.861	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.000	-0.002	9.011	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.825	0.891	9.763	0.048	0.048	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.008	0.008	12.500	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.018	-0.021	7.501	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.756	-0.863	8.435	0.469	0.469	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.013	0.014	9.333	0.068	0.068	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.835	-0.897	10.163	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.008	9.931	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.736	0.867	5.252	0.293	0.293	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.062	0.033	3.014	-1.001	-0.200	0.176	-0.281	-0.695	0.000
26	A	26	THR	0	0.010	-0.004	2.675	-3.473	-0.966	1.504	-1.958	-2.053	-0.024
27	A	27	TYR	0	0.037	0.019	2.227	-1.362	-0.192	1.467	-0.360	-2.278	-0.005
28	A	28	LEU	0	-0.035	-0.016	3.702	-0.088	-0.047	0.006	0.029	-0.076	0.000
29	A	29	THR	0	0.029	0.006	7.415	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.007	-0.021	10.263	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.946	0.986	14.044	0.094	0.094	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.037	-0.012	17.236	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.822	-0.921	15.469	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.020	0.012	15.950	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.976	0.977	17.589	0.050	0.050	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.013	0.006	11.026	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.001	0.014	12.949	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.071	-0.040	14.785	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.012	-0.020	11.982	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.013	-0.024	9.194	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.004	0.015	11.650	0.036	0.036	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.089	-0.034	14.620	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.086	-0.027	8.842	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.022	-0.023	11.213	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.072	-0.040	7.522	0.075	0.075	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.046	-0.024	5.811	0.201	0.201	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.007	0.005	2.635	-0.550	-0.195	0.905	-0.207	-1.053	-0.001
48	A	48	GLY	0	0.019	0.014	5.447	-0.193	-0.193	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.015	-0.006	6.352	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.932	0.976	8.526	0.195	0.195	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.020	0.023	10.769	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.745	0.860	11.313	0.147	0.147	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.859	-0.927	14.572	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.025	-0.033	12.580	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.015	0.022	16.452	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.029	0.023	18.657	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.012	-0.010	17.478	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.050	0.025	16.935	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.815	-0.903	15.364	-0.139	-0.139	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.010	-0.004	12.450	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.891	-0.934	11.979	-0.204	-0.204	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.016	-0.018	12.271	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.040	-0.015	7.550	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.004	-0.021	6.494	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.863	-0.886	7.843	-0.314	-0.314	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.034	-0.017	8.595	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.051	-0.018	2.498	-0.689	-0.125	0.574	-0.205	-0.932	-0.001
68	A	68	ASP	-1	-0.850	-0.908	3.635	-2.053	-1.574	0.008	-0.178	-0.308	-0.001
69	A	69	SER	0	-0.068	-0.034	2.883	-1.219	0.104	0.323	-0.620	-1.026	-0.005
70	A	70	ILE	0	-0.041	-0.024	4.116	-0.517	-0.251	0.000	-0.053	-0.214	0.000
71	A	71	PRO	0	-0.005	0.012	2.257	-1.709	-0.415	1.058	-0.874	-1.478	0.003
72	A	72	SER	0	-0.014	-0.012	2.684	-0.853	0.894	0.287	-0.464	-1.569	0.002
73	A	73	THR	0	-0.035	-0.030	4.317	0.649	0.902	-0.001	-0.045	-0.206	0.000
74	A	74	VAL	0	-0.002	0.000	5.308	-0.279	-0.279	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.005	0.008	7.461	0.102	0.102	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.057	0.040	9.868	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.041	-0.048	12.399	0.032	0.032	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.029	-0.004	14.607	0.026	0.026	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.025	0.011	16.250	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.065	-0.038	20.016	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.044	0.025	23.278	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.032	0.013	26.746	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.026	-0.014	28.172	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.062	0.036	33.315	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.020	-0.010	36.953	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.006	0.000	36.716	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.034	-0.039	39.106	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.864	-0.920	40.197	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.103	-0.023	34.015	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.784	-0.900	35.688	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.002	-0.024	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.911	-0.947	33.476	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.009	-0.004	30.725	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.038	-0.015	30.137	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.026	-0.021	28.263	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.014	0.010	26.091	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.062	-0.022	25.572	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.024	0.004	25.157	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.851	-0.905	23.491	-0.089	-0.089	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.018	-0.037	21.048	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.075	-0.018	19.998	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.039	0.024	20.626	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.021	0.007	21.322	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.021	-0.020	17.041	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.006	0.003	16.648	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.020	0.003	17.240	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.060	-0.039	16.675	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.003	0.000	11.448	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.028	0.018	13.045	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.972	0.976	15.177	0.155	0.155	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.786	-0.882	11.783	-0.243	-0.243	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.004	-0.005	8.581	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.019	0.008	11.834	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.717	0.852	14.821	0.224	0.224	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.752	0.840	10.044	0.328	0.328	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.029	0.003	6.763	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.915	0.957	11.746	0.184	0.184	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.863	-0.922	14.762	-0.171	-0.171	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.020	0.007	9.623	0.030	0.030	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.006	0.011	8.990	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.005	0.005	7.311	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.042	-0.018	8.500	0.261	0.261	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.061	0.020	9.716	-0.117	-0.117	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.009	0.004	11.329	0.077	0.077	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.017	-0.005	13.086	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.025	-0.013	14.347	0.026	0.026	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.012	0.006	17.353	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.007	-0.010	20.891	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.027	0.008	23.992	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.015	-0.011	27.153	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.000	-0.009	24.954	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.015	-0.002	27.010	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.014	0.023	29.546	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.023	0.013	32.169	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.897	0.942	29.747	0.064	0.064	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.016	0.000	35.284	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.026	-0.016	36.640	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.786	-0.905	30.722	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.016	0.023	32.325	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.042	-0.008	31.454	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.026	0.013	24.488	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.017	-0.014	27.871	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.013	0.009	29.066	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.000	-0.001	25.152	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.895	0.947	20.870	0.108	0.108	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.044	-0.023	24.995	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.030	0.007	26.007	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	-0.008	19.844	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.949	0.973	22.331	0.092	0.092	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.009	0.006	24.124	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.008	0.013	19.867	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.006	-0.013	18.803	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.865	-0.929	21.229	-0.131	-0.131	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.050	-0.036	24.280	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.037	0.011	18.550	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.752	0.849	19.744	0.160	0.160	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.063	-0.028	21.695	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.955	-0.975	22.132	-0.136	-0.136	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.043	-0.016	16.843	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.962	0.978	20.152	0.090	0.090	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.056	-0.022	22.022	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.836	0.920	17.526	0.166	0.166	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.021	-0.008	13.624	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.019	0.033	12.739	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.856	0.928	13.087	0.352	0.352	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.020	0.014	13.837	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.045	-0.019	13.964	0.034	0.034	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.022	0.007	16.586	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.049	0.010	16.644	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.003	-0.019	19.639	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.031	0.029	20.419	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.027	-0.008	23.207	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.038	-0.016	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.009	0.004	20.741	0.002	0.002	0.000	0.000	0.000	0.000
175	A	191	PHE	0	-0.024	-0.017	28.457	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	MET	0	-0.021	-0.007	24.309	0.005	0.005	0.000	0.000	0.000	0.000
177	A	193	SER	0	-0.005	-0.014	24.327	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.006	-0.018	19.618	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	195	GLU	-1	-0.894	-0.945	19.505	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	196	ASP	-1	-0.843	-0.895	20.367	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.024	-0.019	20.934	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	198	ALA	0	-0.004	-0.005	16.100	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	199	LEU	0	0.058	0.029	17.068	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	200	MET	0	-0.011	0.004	18.775	0.000	0.000	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.046	-0.042	15.648	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	202	HIS	0	-0.075	-0.046	11.593	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	203	GLY	0	0.023	0.015	14.973	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	204	ALA	0	-0.048	-0.018	17.578	0.005	0.005	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.058	-0.024	13.794	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	206	ALA	0	0.060	0.028	14.346	0.003	0.003	0.000	0.000	0.000	0.000
191	A	207	ASN	0	-0.011	-0.021	12.680	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	208	ILE	0	0.032	0.022	14.705	0.014	0.014	0.000	0.000	0.000	0.000
193	A	209	GLY	0	0.010	0.007	17.532	0.001	0.001	0.000	0.000	0.000	0.000
194	A	210	ASN	0	-0.031	-0.024	18.339	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	211	GLY	0	0.006	0.013	19.384	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	212	TYR	0	-0.026	-0.024	15.997	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	213	VAL	0	0.004	0.017	17.276	0.013	0.013	0.000	0.000	0.000	0.000
198	A	214	SER	0	0.013	-0.016	17.418	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.800	-0.875	19.564	-0.153	-0.153	0.000	0.000	0.000	0.000
200	A	216	ILE	0	-0.011	0.009	18.259	0.014	0.014	0.000	0.000	0.000	0.000
201	A	217	THR	0	-0.016	-0.015	22.183	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	218	VAL	0	0.011	0.016	21.583	0.007	0.007	0.000	0.000	0.000	0.000
203	A	219	ASN	0	0.022	-0.013	24.767	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.987	1.012	27.817	0.030	0.030	0.000	0.000	0.000	0.000

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