FMO DATABASE

FMODB ID: JLZ79

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	OptAll
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	-2241862.20087
FMO2-HF: Nuclear repulsion	2163824.126316
FMO2-HF: Total energy	-78038.074553
FMO2-MP2: Total energy	-78263.710437

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.
-14.983	0.089999999999999	7.541	-7.599	-15.014	-0.037

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 : 0.060 / q_NPA : 0.043

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	0.025	0.010	2.444	-2.220	1.080	1.030	-1.454	-2.876	0.001
4	A	4	ILE	0	-0.009	0.002	4.403	-0.145	-0.052	-0.001	-0.019	-0.073	0.000
5	A	5	THR	0	0.025	0.008	8.172	0.062	0.062	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.038	0.015	11.336	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.013	-0.002	10.390	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.007	-0.001	12.385	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.023	-0.011	15.118	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.014	0.024	17.558	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.052	0.018	16.207	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.081	0.047	13.194	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.026	-0.012	12.042	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.905	13.384	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.010	-0.004	11.842	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.020	-0.006	9.103	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.852	0.907	9.798	0.087	0.087	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.007	0.009	12.439	0.034	0.034	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.001	-0.013	7.409	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.711	-0.860	8.176	0.321	0.321	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.014	0.011	9.243	0.081	0.081	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.838	-0.902	9.660	-0.203	-0.203	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	0.004	9.746	0.033	0.033	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.747	0.870	4.920	0.521	0.521	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.052	0.029	2.538	-1.193	-0.229	0.498	-0.507	-0.955	-0.001
26	A	26	THR	0	0.005	0.002	2.586	-4.459	-1.685	1.885	-2.360	-2.299	-0.031
27	A	27	TYR	0	0.028	0.019	2.333	-1.147	-0.031	0.919	-0.355	-1.680	-0.002
28	A	28	LEU	0	-0.023	-0.010	3.837	-0.071	-0.030	0.003	0.012	-0.056	0.000
29	A	29	THR	0	0.031	-0.010	7.541	0.020	0.020	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.003	-0.016	10.474	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.876	0.932	14.242	0.128	0.128	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.029	-0.007	16.547	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.757	-0.879	14.675	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.033	0.015	15.957	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.923	0.968	17.206	0.086	0.086	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.006	0.017	10.944	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.011	0.022	12.849	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.057	-0.031	14.855	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.014	-0.013	12.034	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.007	-0.027	9.315	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.053	-0.034	11.844	0.039	0.039	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.108	-0.038	14.638	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.077	-0.019	9.027	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.057	-0.049	11.000	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.056	-0.029	7.584	0.112	0.112	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.080	-0.043	5.802	0.222	0.222	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.016	0.010	2.564	-0.503	-0.118	0.798	-0.198	-0.985	-0.001
48	A	48	GLY	0	0.013	0.008	5.638	-0.161	-0.161	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.004	0.000	6.494	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.899	0.955	8.664	0.213	0.213	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.009	0.004	11.346	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.720	0.842	11.437	0.174	0.174	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.777	-0.872	14.760	-0.126	-0.126	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.052	-0.050	12.973	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.006	0.015	16.820	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.008	0.004	19.150	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.053	0.020	17.808	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.080	0.030	16.767	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.843	-0.903	15.840	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.030	0.014	12.386	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.908	-0.938	11.878	-0.188	-0.188	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.036	-0.030	12.353	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.033	-0.002	7.505	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.005	-0.025	6.511	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.848	-0.877	8.378	-0.253	-0.253	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.021	0.002	8.568	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.046	-0.015	2.696	-0.791	-0.066	0.276	-0.171	-0.830	0.000
68	A	68	ASP	-1	-0.859	-0.906	3.588	-2.020	-1.481	0.010	-0.214	-0.335	-0.001
69	A	69	SER	0	-0.067	-0.048	2.763	-1.210	0.024	0.595	-0.675	-1.153	-0.006
70	A	70	ILE	0	-0.024	-0.015	3.704	-0.793	-0.337	0.009	-0.160	-0.305	-0.001
71	A	71	PRO	0	-0.009	0.009	2.236	-1.655	-0.268	1.237	-0.945	-1.679	0.003
72	A	72	SER	0	-0.026	-0.029	2.588	-0.783	1.037	0.284	-0.488	-1.617	0.002
73	A	73	THR	0	-0.025	-0.022	4.222	0.691	0.966	-0.001	-0.049	-0.225	0.000
74	A	74	VAL	0	-0.004	-0.002	5.025	-0.202	-0.238	-0.001	-0.016	0.054	0.000
75	A	75	VAL	0	0.010	0.014	7.238	0.110	0.110	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.047	0.030	9.893	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.031	-0.040	12.498	0.030	0.030	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.040	-0.014	14.552	0.029	0.029	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.042	0.018	16.322	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.044	-0.023	20.119	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.049	0.022	23.550	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.025	0.019	26.961	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.024	-0.014	28.293	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.068	0.040	33.651	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.023	-0.016	37.442	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.001	0.003	36.893	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.030	-0.036	39.459	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.871	-0.919	40.368	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.087	-0.018	34.192	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.763	-0.890	35.261	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.009	-0.011	35.082	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.912	-0.945	33.273	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.014	0.001	30.656	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.039	-0.018	30.250	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.039	-0.028	28.462	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.010	-0.003	26.432	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.058	-0.016	25.664	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.036	0.009	25.240	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.860	-0.915	23.795	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.015	-0.030	21.194	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.095	-0.037	20.282	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.016	0.016	20.842	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.029	0.010	21.318	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.028	-0.019	17.286	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.016	0.013	16.706	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.022	0.001	17.229	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.047	-0.036	16.773	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.003	0.001	11.609	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.024	0.008	13.181	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.934	0.971	15.138	0.151	0.151	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.763	-0.870	11.799	-0.223	-0.223	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.005	-0.004	8.498	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.022	0.005	11.627	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.733	0.851	14.620	0.205	0.205	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.736	0.826	9.913	0.295	0.295	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.029	0.005	6.767	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.892	0.948	11.415	0.165	0.165	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.853	-0.914	14.564	-0.147	-0.147	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.002	-0.011	9.808	0.045	0.045	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.001	0.005	8.499	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.014	0.005	7.299	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.007	-0.007	8.106	0.302	0.302	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.030	0.008	9.655	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.014	0.006	10.982	0.080	0.080	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.008	0.013	12.898	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.031	-0.018	14.460	0.030	0.030	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.037	-0.012	17.270	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.023	-0.028	20.875	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.019	0.000	23.975	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.011	-0.015	27.225	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.015	-0.007	24.754	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.012	-0.004	26.643	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.008	0.007	29.354	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.020	0.027	32.119	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.853	0.894	29.829	0.078	0.078	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.022	0.015	35.501	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.002	-0.008	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.761	-0.871	30.571	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.013	0.016	32.058	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.038	-0.001	31.679	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.032	0.014	24.335	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.035	-0.023	27.662	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.001	0.009	28.790	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.002	0.008	25.324	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.881	0.947	20.623	0.133	0.133	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.024	-0.019	24.764	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.022	0.008	26.372	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.013	19.823	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.911	0.960	22.110	0.107	0.107	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.004	-0.002	24.073	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.007	0.014	19.455	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.008	-0.012	18.548	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.836	-0.926	20.967	-0.138	-0.138	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.042	-0.026	24.071	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.001	-0.006	18.504	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.742	0.833	19.474	0.173	0.173	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.053	-0.019	21.849	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.931	-0.967	21.783	-0.132	-0.132	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.049	-0.020	16.866	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.940	0.964	20.314	0.086	0.086	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.028	-0.003	21.846	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.843	0.916	17.372	0.146	0.146	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.018	-0.001	13.358	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.020	0.033	12.512	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.851	0.918	12.652	0.374	0.374	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.017	0.016	13.746	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.022	-0.006	13.685	0.037	0.037	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.017	0.005	16.196	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.036	0.005	16.391	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.018	-0.021	19.430	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.032	0.024	20.675	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.042	0.019	23.395	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.019	-0.004	25.523	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.005	0.007	21.045	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	191	PHE	0	-0.018	-0.012	28.513	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	MET	0	-0.040	-0.011	24.221	0.004	0.004	0.000	0.000	0.000	0.000
177	A	193	SER	0	0.007	-0.018	24.211	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.001	-0.031	19.585	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	195	GLU	-1	-0.870	-0.929	19.478	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	196	ASP	-1	-0.819	-0.869	20.588	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.001	-0.007	20.954	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	198	ALA	0	0.013	-0.001	16.139	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	199	LEU	0	0.043	0.025	17.064	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	200	MET	0	-0.018	-0.007	18.610	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.038	-0.031	15.652	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	202	HIS	0	-0.049	-0.035	11.327	0.001	0.001	0.000	0.000	0.000	0.000
187	A	203	GLY	0	0.011	0.009	14.635	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	204	ALA	0	-0.022	-0.005	17.036	0.016	0.016	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.031	-0.008	13.710	0.005	0.005	0.000	0.000	0.000	0.000
190	A	206	ALA	0	0.013	0.011	13.398	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	207	ASN	0	-0.002	-0.021	12.493	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	208	ILE	0	0.010	0.004	14.531	0.016	0.016	0.000	0.000	0.000	0.000
193	A	209	GLY	0	0.020	0.016	17.213	0.004	0.004	0.000	0.000	0.000	0.000
194	A	210	ASN	0	-0.037	-0.020	18.050	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	211	GLY	0	0.012	0.007	19.238	0.000	0.000	0.000	0.000	0.000	0.000
196	A	212	TYR	0	-0.019	-0.015	15.821	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	213	VAL	0	0.015	0.022	17.101	0.017	0.017	0.000	0.000	0.000	0.000
198	A	214	SER	0	0.006	-0.015	17.232	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.783	-0.858	19.217	-0.173	-0.173	0.000	0.000	0.000	0.000
200	A	216	ILE	0	0.014	0.018	18.385	0.014	0.014	0.000	0.000	0.000	0.000
201	A	217	THR	0	-0.015	-0.009	22.127	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	218	VAL	0	-0.002	0.010	21.534	0.007	0.007	0.000	0.000	0.000	0.000
203	A	219	ASN	0	0.025	-0.011	24.763	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.888	0.950	27.709	0.054	0.054	0.000	0.000	0.000	0.000

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