FMO DATABASE

FMODB ID: 85Z4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2233784.956401
FMO2-HF: Nuclear repulsion	2155748.412984
FMO2-HF: Total energy	-78036.543417
FMO2-MP2: Total energy	-78262.114199

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.
-13.614	-0.982	6.804	-5.566	-13.869	-0.029

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 : 0.010 / q_NPA : 0.005

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	0.033	0.020	2.799	-1.284	1.071	0.644	-0.705	-2.293	0.001
4	A	4	ILE	0	-0.011	0.007	4.279	-0.114	0.006	0.000	-0.019	-0.101	0.000
5	A	5	THR	0	0.009	-0.010	7.826	0.017	0.017	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.011	0.002	10.926	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.011	0.006	10.889	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.009	-0.008	12.923	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.006	-0.016	15.622	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.013	0.001	17.033	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.059	0.024	16.044	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.078	0.043	13.181	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.046	-0.019	12.360	0.030	0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.902	-0.964	13.559	0.199	0.199	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	0.003	11.761	0.038	0.038	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.007	-0.006	9.306	0.087	0.087	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.935	0.969	9.994	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.006	0.015	12.719	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.010	-0.014	7.478	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.763	-0.866	8.527	0.878	0.878	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.007	0.010	9.452	0.069	0.069	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.832	-0.893	10.460	0.937	0.937	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.015	9.952	0.083	0.083	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.766	0.882	5.257	-0.993	-0.993	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.062	0.036	2.919	-1.400	-0.609	0.319	-0.326	-0.785	0.000
26	A	26	THR	0	0.007	-0.004	2.781	-2.525	-0.068	1.018	-1.697	-1.778	-0.020
27	A	27	TYR	0	0.034	0.022	2.472	-1.750	-0.152	0.657	-0.414	-1.841	-0.002
28	A	28	LEU	0	-0.028	-0.016	4.068	-0.060	-0.001	0.001	-0.015	-0.044	0.000
29	A	29	THR	0	0.025	0.005	7.801	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.006	-0.021	10.147	0.042	0.042	0.000	0.000	0.000	0.000
31	A	31	ARG	1	1.000	1.012	13.923	0.055	0.055	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.045	-0.008	17.266	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.817	-0.922	15.730	-0.121	-0.121	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.007	0.007	16.231	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.971	0.967	17.865	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.005	0.007	11.325	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.002	0.020	13.240	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.042	-0.018	15.035	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.032	-0.031	12.416	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.014	-0.025	9.545	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.009	0.021	11.887	0.028	0.028	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.092	-0.035	14.644	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.081	-0.026	9.006	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.027	-0.025	11.301	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.073	-0.037	7.374	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.056	-0.029	5.882	0.103	0.103	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.006	0.006	2.590	-0.480	-0.282	1.071	-0.216	-1.053	-0.001
48	A	48	GLY	0	0.019	0.013	5.395	-0.288	-0.251	-0.001	0.000	-0.035	0.000
49	A	49	TYR	0	0.008	-0.013	6.601	0.056	0.056	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.953	0.990	8.784	0.369	0.369	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.016	0.020	10.774	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.800	0.882	11.288	0.233	0.233	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.862	-0.918	14.481	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.028	-0.039	12.349	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.023	0.027	16.276	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.021	0.027	18.558	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.001	-0.021	17.335	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.060	0.030	16.732	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.867	-0.933	15.279	-0.217	-0.217	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.004	-0.007	12.176	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.926	-0.965	11.799	-0.324	-0.324	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.007	-0.007	12.189	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.055	-0.023	7.313	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.004	-0.026	6.034	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.899	-0.914	7.856	-0.616	-0.616	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.063	-0.035	8.699	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.041	-0.014	2.521	-0.703	-0.202	0.914	-0.244	-1.170	-0.002
68	A	68	ASP	-1	-0.868	-0.921	3.952	-3.115	-2.834	0.001	-0.077	-0.205	0.000
69	A	69	SER	0	-0.051	-0.022	2.951	-2.069	-0.642	0.234	-0.660	-1.001	-0.006
70	A	70	ILE	0	-0.046	-0.024	4.266	-0.083	0.154	0.000	-0.031	-0.207	0.000
71	A	71	PRO	0	0.002	0.015	2.150	-1.963	-0.679	1.671	-1.194	-1.762	0.004
72	A	72	SER	0	0.044	0.011	2.521	0.201	1.251	0.275	0.066	-1.391	-0.003
73	A	73	THR	0	-0.088	-0.049	4.022	1.025	1.262	0.000	-0.034	-0.203	0.000
74	A	74	VAL	0	0.015	0.011	5.325	-0.479	-0.479	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.007	0.001	7.506	0.133	0.133	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.054	0.036	9.866	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.041	-0.045	12.435	0.042	0.042	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.026	0.000	14.651	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.026	0.011	16.283	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.062	-0.041	20.047	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.027	0.021	23.298	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.028	0.018	26.758	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.027	-0.011	28.246	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.073	0.045	33.329	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.015	-0.011	36.978	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.004	0.006	36.746	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.029	-0.002	39.149	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.939	-0.967	40.440	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.116	-0.034	34.128	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.795	-0.904	35.574	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.002	-0.020	34.832	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.925	-0.957	33.294	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.011	-0.012	30.822	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.036	-0.012	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.010	-0.019	28.128	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.017	0.018	25.575	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.082	-0.037	25.376	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.019	0.000	25.215	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.858	-0.907	23.231	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.007	-0.025	20.859	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.114	-0.047	20.045	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.033	0.024	20.703	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.019	0.005	21.083	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.020	-0.021	16.890	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.006	0.005	16.348	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.012	-0.002	16.884	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.055	-0.037	16.344	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.014	0.005	11.037	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.035	0.020	12.636	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.969	0.972	14.740	0.199	0.199	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.883	-0.925	11.330	-0.392	-0.392	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.001	-0.006	8.301	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.022	0.011	11.469	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.870	0.934	14.477	0.293	0.293	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.772	0.855	9.706	0.561	0.561	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.034	0.008	6.621	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.947	0.980	11.504	0.271	0.271	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.938	-0.979	14.680	-0.205	-0.205	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.029	0.005	9.655	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.028	-0.003	8.929	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.000	0.010	7.119	0.045	0.045	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.049	-0.021	8.150	0.101	0.101	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.040	0.007	9.342	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.016	0.005	11.341	0.064	0.064	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.018	-0.008	13.102	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.018	-0.010	14.360	0.028	0.028	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.020	0.001	17.353	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.017	-0.003	20.903	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.048	0.019	23.984	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.031	-0.022	27.129	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.002	-0.009	24.956	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.039	-0.017	27.082	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.007	-0.001	29.558	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.022	0.015	32.184	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.926	0.963	29.662	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.032	0.010	35.291	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.030	-0.018	36.642	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.813	-0.914	31.100	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.006	0.013	32.353	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.061	-0.001	31.495	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.023	0.018	24.601	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.018	-0.012	27.908	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.014	0.006	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.004	0.003	25.246	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.935	0.974	20.922	0.035	0.035	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.047	-0.029	25.043	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.035	0.006	25.837	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.008	19.905	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.983	0.990	22.403	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.005	0.003	24.180	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.010	0.005	19.318	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.014	-0.015	18.771	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.887	-0.949	21.152	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.053	-0.027	24.238	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.043	0.013	18.138	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.783	0.872	19.064	0.030	0.030	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.064	-0.025	21.457	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.974	-0.980	21.771	-0.132	-0.132	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.055	-0.024	16.556	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.980	0.983	19.978	0.061	0.061	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.078	-0.034	21.796	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.907	0.970	17.484	0.154	0.154	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.006	0.001	13.399	0.022	0.022	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.018	0.032	12.448	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.920	0.965	12.813	0.057	0.057	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.024	0.017	13.512	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.028	-0.002	13.673	0.031	0.031	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.013	0.008	16.435	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.047	0.014	16.669	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.005	-0.022	19.616	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.041	0.029	20.105	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.005	-0.011	23.162	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.031	-0.010	25.262	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.003	0.004	20.462	0.008	0.008	0.000	0.000	0.000	0.000
175	A	191	PHE	0	-0.049	-0.026	28.429	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	MET	0	-0.005	-0.002	24.239	0.006	0.006	0.000	0.000	0.000	0.000
177	A	193	SER	0	0.031	0.027	24.688	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	194	ALA	0	-0.005	-0.021	19.653	0.003	0.003	0.000	0.000	0.000	0.000
179	A	195	GLU	-1	-0.883	-0.933	19.797	0.166	0.166	0.000	0.000	0.000	0.000
180	A	196	ASP	-1	-0.887	-0.952	20.642	0.134	0.134	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.029	-0.020	20.810	0.008	0.008	0.000	0.000	0.000	0.000
182	A	198	ALA	0	-0.005	-0.009	16.288	0.006	0.006	0.000	0.000	0.000	0.000
183	A	199	LEU	0	0.068	0.032	17.082	0.031	0.031	0.000	0.000	0.000	0.000
184	A	200	MET	0	-0.017	0.003	18.843	0.017	0.017	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.054	-0.046	15.614	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	HIS	0	-0.081	-0.061	11.681	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	203	GLY	0	0.024	0.015	15.336	0.036	0.036	0.000	0.000	0.000	0.000
188	A	204	ALA	0	-0.048	-0.020	18.094	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.058	-0.024	13.842	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	206	ALA	0	0.057	0.028	14.698	0.056	0.056	0.000	0.000	0.000	0.000
191	A	207	ASN	0	-0.032	-0.041	12.356	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	208	ILE	0	0.031	0.025	14.946	0.052	0.052	0.000	0.000	0.000	0.000
193	A	209	GLY	0	0.000	0.000	17.759	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	210	ASN	0	-0.035	-0.027	18.276	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	211	GLY	0	0.006	0.014	19.346	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	212	TYR	0	-0.026	-0.018	15.853	0.018	0.018	0.000	0.000	0.000	0.000
197	A	213	VAL	0	0.011	0.017	17.277	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	214	SER	0	-0.005	-0.025	17.301	0.001	0.001	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.809	-0.883	19.309	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	216	ILE	0	-0.008	0.015	18.904	0.012	0.012	0.000	0.000	0.000	0.000
201	A	217	THR	0	-0.016	-0.017	22.208	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	218	VAL	0	0.004	0.015	21.597	0.006	0.006	0.000	0.000	0.000	0.000
203	A	219	ASN	0	0.017	-0.012	24.696	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	220	ARG	1	1.014	1.022	27.741	-0.064	-0.064	0.000	0.000	0.000	0.000

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