FMO DATABASE

FMODB ID: MNMLZ

Calculation Name: 3MC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MC8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YUR6

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2779596.429051
FMO2-HF: Nuclear repulsion	2681431.750244
FMO2-HF: Total energy	-98164.678808
FMO2-MP2: Total energy	-98458.753794

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:217:THR)

Summations of interaction energy for fragment #1(A:217:THR)

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.
-1.097	0.48	-0.023	-0.69	-0.864	0.002

Interaction energy analysis for fragmet #1(A:217:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.023

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	219	PRO	0	-0.007	0.002	3.743	0.428	2.005	-0.023	-0.690	-0.864	0.002
4	A	220	ARG	1	0.921	0.958	5.464	-1.290	-1.290	0.000	0.000	0.000	0.000
5	A	221	VAL	0	0.025	0.014	8.057	-0.236	-0.236	0.000	0.000	0.000	0.000
6	A	222	LEU	0	-0.024	0.001	11.543	0.123	0.123	0.000	0.000	0.000	0.000
7	A	223	VAL	0	0.011	0.018	15.050	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	224	SER	0	-0.085	-0.025	17.782	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	225	GLU	-1	-0.842	-0.952	21.005	0.073	0.073	0.000	0.000	0.000	0.000
10	A	226	VAL	0	-0.007	-0.010	21.197	0.013	0.013	0.000	0.000	0.000	0.000
11	A	227	LEU	0	-0.031	-0.009	23.745	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	228	VAL	0	0.026	0.016	25.166	0.016	0.016	0.000	0.000	0.000	0.000
13	A	229	ARG	1	0.931	0.968	25.436	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	230	PRO	0	0.037	0.017	29.091	0.011	0.011	0.000	0.000	0.000	0.000
15	A	231	GLN	0	-0.013	0.002	29.111	0.000	0.000	0.000	0.000	0.000	0.000
16	A	232	SER	0	-0.011	-0.008	30.761	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	233	GLY	0	-0.006	0.018	34.528	0.005	0.005	0.000	0.000	0.000	0.000
18	A	234	GLN	0	0.005	-0.021	36.447	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	235	LEU	0	-0.001	-0.001	31.128	0.003	0.003	0.000	0.000	0.000	0.000
20	A	236	THR	0	0.023	0.010	35.349	0.000	0.000	0.000	0.000	0.000	0.000
21	A	237	PRO	0	0.120	0.042	35.321	0.007	0.007	0.000	0.000	0.000	0.000
22	A	238	GLU	-1	-0.892	-0.917	35.150	0.113	0.113	0.000	0.000	0.000	0.000
23	A	239	LEU	0	-0.033	-0.019	32.528	0.012	0.012	0.000	0.000	0.000	0.000
24	A	240	GLU	-1	-0.886	-0.938	30.745	0.137	0.137	0.000	0.000	0.000	0.000
25	A	241	THR	0	-0.045	-0.063	29.925	0.012	0.012	0.000	0.000	0.000	0.000
26	A	242	GLN	0	-0.060	-0.022	30.111	0.027	0.027	0.000	0.000	0.000	0.000
27	A	243	VAL	0	0.017	0.004	25.120	0.020	0.020	0.000	0.000	0.000	0.000
28	A	244	TYR	0	-0.031	-0.028	25.446	0.022	0.022	0.000	0.000	0.000	0.000
29	A	245	ASN	0	-0.072	-0.017	26.092	0.011	0.011	0.000	0.000	0.000	0.000
30	A	246	VAL	0	-0.049	-0.021	23.772	0.017	0.017	0.000	0.000	0.000	0.000
31	A	247	ILE	0	-0.060	0.000	20.917	0.039	0.039	0.000	0.000	0.000	0.000
32	A	248	ARG	1	0.923	0.939	18.099	-0.526	-0.526	0.000	0.000	0.000	0.000
33	A	249	THR	0	-0.068	-0.039	17.089	0.021	0.021	0.000	0.000	0.000	0.000
34	A	250	GLN	0	0.017	-0.004	18.547	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	251	PRO	0	-0.003	0.001	19.787	0.014	0.014	0.000	0.000	0.000	0.000
36	A	252	GLY	0	0.004	0.013	20.347	0.006	0.006	0.000	0.000	0.000	0.000
37	A	253	ARG	1	0.902	0.959	16.701	-0.306	-0.306	0.000	0.000	0.000	0.000
38	A	254	THR	0	-0.004	-0.020	12.000	0.039	0.039	0.000	0.000	0.000	0.000
39	A	255	THR	0	0.015	0.011	12.336	0.098	0.098	0.000	0.000	0.000	0.000
40	A	256	THR	0	0.012	-0.017	7.023	0.026	0.026	0.000	0.000	0.000	0.000
41	A	257	ARG	1	1.002	0.993	8.950	-0.579	-0.579	0.000	0.000	0.000	0.000
42	A	258	SER	0	-0.006	-0.029	7.161	-0.219	-0.219	0.000	0.000	0.000	0.000
43	A	259	GLN	0	0.059	0.048	9.942	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	260	LEU	0	0.006	0.011	12.254	-0.126	-0.126	0.000	0.000	0.000	0.000
45	A	261	GLN	0	-0.025	-0.019	12.998	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	262	GLU	-1	-0.958	-0.977	12.054	1.121	1.121	0.000	0.000	0.000	0.000
47	A	263	ASP	-1	-0.706	-0.848	15.888	0.416	0.416	0.000	0.000	0.000	0.000
48	A	264	ILE	0	-0.020	-0.016	17.552	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	265	ASN	0	-0.022	-0.012	17.179	-0.077	-0.077	0.000	0.000	0.000	0.000
50	A	266	ALA	0	-0.008	0.000	20.183	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	267	ILE	0	0.027	0.026	21.756	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	268	PHE	0	-0.005	0.019	22.451	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	269	GLY	0	-0.051	-0.024	24.508	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	270	THR	0	-0.040	-0.048	26.161	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	271	GLY	0	-0.031	-0.013	28.798	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	272	PHE	0	-0.018	-0.019	30.885	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	273	PHE	0	0.004	-0.004	28.050	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	274	SER	0	0.015	0.014	29.535	0.010	0.010	0.000	0.000	0.000	0.000
59	A	275	ASN	0	-0.003	-0.009	25.596	0.019	0.019	0.000	0.000	0.000	0.000
60	A	276	VAL	0	0.009	0.010	22.138	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	277	GLN	0	-0.033	-0.010	21.395	0.007	0.007	0.000	0.000	0.000	0.000
62	A	278	ALA	0	0.034	0.015	17.819	0.004	0.004	0.000	0.000	0.000	0.000
63	A	279	SER	0	-0.056	-0.024	19.018	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	280	PRO	0	-0.014	-0.005	15.776	0.008	0.008	0.000	0.000	0.000	0.000
65	A	281	GLU	-1	-0.924	-0.972	18.514	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	282	ASP	-1	-0.892	-0.945	15.800	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	283	THR	0	-0.064	-0.054	18.614	0.003	0.003	0.000	0.000	0.000	0.000
68	A	284	PRO	0	-0.002	-0.025	19.491	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	285	LEU	0	0.002	0.008	20.592	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	286	GLY	0	-0.005	0.018	17.326	0.024	0.024	0.000	0.000	0.000	0.000
71	A	287	VAL	0	0.010	0.013	14.916	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	288	ARG	1	0.903	0.967	17.874	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	289	VAL	0	-0.007	-0.001	17.680	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	290	SER	0	-0.017	-0.009	20.430	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	291	PHE	0	0.019	0.004	18.972	0.002	0.002	0.000	0.000	0.000	0.000
76	A	292	ILE	0	-0.022	-0.002	23.566	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	293	VAL	0	0.026	0.009	25.611	0.013	0.013	0.000	0.000	0.000	0.000
78	A	294	GLN	0	-0.003	-0.015	27.806	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	295	PRO	0	-0.003	-0.008	30.825	0.010	0.010	0.000	0.000	0.000	0.000
80	A	296	ASN	0	-0.030	-0.006	32.429	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	297	PRO	0	0.047	0.025	34.970	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	298	VAL	0	-0.020	-0.021	38.663	0.006	0.006	0.000	0.000	0.000	0.000
83	A	299	LEU	0	-0.012	-0.014	40.870	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	300	SER	0	-0.029	-0.030	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	301	LYS	1	0.814	0.873	45.479	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	302	VAL	0	0.032	0.017	42.577	0.002	0.002	0.000	0.000	0.000	0.000
87	A	303	GLU	-1	-0.965	-0.993	44.603	0.069	0.069	0.000	0.000	0.000	0.000
88	A	304	ILE	0	-0.013	-0.013	44.632	0.005	0.005	0.000	0.000	0.000	0.000
89	A	305	GLN	0	-0.005	-0.007	44.816	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	306	ALA	0	0.016	0.007	45.546	0.004	0.004	0.000	0.000	0.000	0.000
91	A	307	ASN	0	-0.036	-0.035	46.792	0.001	0.001	0.000	0.000	0.000	0.000
92	A	308	PRO	0	0.013	0.064	43.524	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	309	GLY	0	0.013	-0.010	45.174	0.003	0.003	0.000	0.000	0.000	0.000
94	A	310	THR	0	-0.077	-0.077	47.652	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	311	ASN	0	-0.001	-0.011	50.677	0.001	0.001	0.000	0.000	0.000	0.000
96	A	312	VAL	0	-0.022	0.002	51.740	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	313	PRO	0	0.033	0.016	52.000	0.002	0.002	0.000	0.000	0.000	0.000
98	A	314	SER	0	0.023	0.002	50.638	0.001	0.001	0.000	0.000	0.000	0.000
99	A	315	VAL	0	-0.082	-0.029	52.122	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	316	LEU	0	0.007	-0.012	49.656	0.000	0.000	0.000	0.000	0.000	0.000
101	A	317	PRO	0	0.043	0.032	53.495	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	318	GLN	0	0.054	0.058	52.851	0.003	0.003	0.000	0.000	0.000	0.000
103	A	319	ALA	0	-0.055	-0.013	52.625	0.002	0.002	0.000	0.000	0.000	0.000
104	A	320	THR	0	0.012	-0.042	49.286	0.002	0.002	0.000	0.000	0.000	0.000
105	A	321	ALA	0	0.060	0.031	47.054	0.003	0.003	0.000	0.000	0.000	0.000
106	A	322	ASP	-1	-0.815	-0.899	47.882	0.077	0.077	0.000	0.000	0.000	0.000
107	A	323	GLU	-1	-1.002	-1.022	49.914	0.073	0.073	0.000	0.000	0.000	0.000
108	A	324	ILE	0	-0.050	-0.011	44.923	0.001	0.001	0.000	0.000	0.000	0.000
109	A	325	PHE	0	0.010	0.000	41.140	0.003	0.003	0.000	0.000	0.000	0.000
110	A	326	ARG	1	0.980	0.987	45.452	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	327	ALA	0	-0.033	-0.002	46.532	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	328	GLN	0	-0.042	-0.036	40.641	0.003	0.003	0.000	0.000	0.000	0.000
113	A	329	TYR	0	-0.068	-0.003	43.669	0.002	0.002	0.000	0.000	0.000	0.000
114	A	330	GLY	0	-0.026	-0.001	45.746	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	331	LYS	1	0.978	0.965	41.729	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	332	ILE	0	-0.053	0.027	35.000	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	333	LEU	0	0.037	0.013	36.036	0.003	0.003	0.000	0.000	0.000	0.000
118	A	334	ASN	0	0.077	0.055	33.838	0.014	0.014	0.000	0.000	0.000	0.000
119	A	335	LEU	0	0.013	-0.013	30.578	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	336	ARG	1	0.941	0.964	27.516	-0.244	-0.244	0.000	0.000	0.000	0.000
121	A	337	ASP	-1	-0.876	-0.925	33.884	0.142	0.142	0.000	0.000	0.000	0.000
122	A	338	LEU	0	-0.032	-0.017	36.276	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	339	GLN	0	-0.010	-0.017	33.295	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	340	GLU	-1	-0.888	-0.937	36.660	0.160	0.160	0.000	0.000	0.000	0.000
125	A	341	GLY	0	0.027	0.016	38.787	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	342	ILE	0	-0.039	-0.033	37.463	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	343	LYS	1	0.967	0.996	38.107	-0.155	-0.155	0.000	0.000	0.000	0.000
128	A	344	GLU	-1	-0.916	-0.966	40.813	0.105	0.105	0.000	0.000	0.000	0.000
129	A	345	LEU	0	-0.021	-0.012	43.324	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	346	THR	0	-0.059	-0.024	41.021	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	347	LYS	1	0.961	0.975	44.156	-0.101	-0.101	0.000	0.000	0.000	0.000
132	A	348	ARG	1	0.925	0.974	46.176	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	349	TYR	0	-0.024	-0.044	46.268	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	350	GLN	0	-0.022	-0.012	43.136	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	351	ASP	-1	-0.891	-0.932	48.685	0.088	0.088	0.000	0.000	0.000	0.000
136	A	352	GLN	0	-0.077	-0.035	51.479	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	353	GLY	0	-0.007	0.003	51.925	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	354	TYR	0	0.015	0.014	49.759	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	355	VAL	0	-0.029	-0.044	47.192	0.003	0.003	0.000	0.000	0.000	0.000
140	A	356	LEU	0	-0.003	0.009	44.682	0.004	0.004	0.000	0.000	0.000	0.000
141	A	357	ALA	0	-0.028	0.013	44.015	0.002	0.002	0.000	0.000	0.000	0.000
142	A	358	ASN	0	-0.009	-0.015	38.177	0.008	0.008	0.000	0.000	0.000	0.000
143	A	359	VAL	0	-0.001	0.006	38.282	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	360	VAL	0	0.006	0.011	37.458	0.007	0.007	0.000	0.000	0.000	0.000
145	A	361	GLY	0	-0.030	-0.014	34.357	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	362	ALA	0	-0.005	-0.002	31.914	0.007	0.007	0.000	0.000	0.000	0.000
147	A	363	PRO	0	0.009	-0.010	33.853	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	364	GLN	0	-0.037	-0.001	35.105	0.005	0.005	0.000	0.000	0.000	0.000
149	A	365	VAL	0	0.030	0.008	35.375	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	366	SER	0	-0.003	0.016	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	367	GLU	-1	-0.882	-0.962	39.887	0.068	0.068	0.000	0.000	0.000	0.000
152	A	368	ASN	0	-0.036	-0.022	40.868	0.000	0.000	0.000	0.000	0.000	0.000
153	A	369	GLY	0	0.056	0.050	41.169	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	370	VAL	0	-0.090	-0.042	42.247	0.002	0.002	0.000	0.000	0.000	0.000
155	A	371	VAL	0	0.018	0.007	39.061	0.002	0.002	0.000	0.000	0.000	0.000
156	A	372	THR	0	0.016	0.025	40.775	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	373	LEU	0	-0.032	-0.020	39.387	0.007	0.007	0.000	0.000	0.000	0.000
158	A	374	GLN	0	0.058	0.031	39.826	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	375	VAL	0	-0.021	-0.017	41.299	0.007	0.007	0.000	0.000	0.000	0.000
160	A	376	ALA	0	0.023	0.021	42.515	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	377	GLU	-1	-0.726	-0.850	44.276	0.080	0.080	0.000	0.000	0.000	0.000
162	A	378	GLY	0	0.062	0.027	46.906	0.000	0.000	0.000	0.000	0.000	0.000
163	A	379	VAL	0	-0.032	-0.003	47.765	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	380	VAL	0	0.007	0.003	48.995	0.002	0.002	0.000	0.000	0.000	0.000
165	A	381	GLU	-1	-0.838	-0.923	47.750	0.064	0.064	0.000	0.000	0.000	0.000
166	A	382	ASN	0	-0.018	-0.026	51.484	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	383	ILE	0	0.014	0.027	53.176	0.003	0.003	0.000	0.000	0.000	0.000
168	A	384	SER	0	-0.051	-0.015	54.395	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	385	VAL	0	0.026	0.014	56.903	0.002	0.002	0.000	0.000	0.000	0.000
170	A	386	ARG	1	0.952	0.978	52.592	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	387	PHE	0	0.002	0.006	57.632	0.001	0.001	0.000	0.000	0.000	0.000
172	A	388	ARG	1	0.869	0.937	51.229	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	389	ASN	0	0.044	0.026	58.015	0.000	0.000	0.000	0.000	0.000	0.000
174	A	390	LYS	1	0.957	0.968	58.464	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	391	GLU	-1	-0.876	-0.934	56.354	0.050	0.050	0.000	0.000	0.000	0.000
176	A	392	GLY	0	-0.034	0.000	53.946	0.003	0.003	0.000	0.000	0.000	0.000
177	A	393	GLN	0	-0.065	-0.034	51.922	0.002	0.002	0.000	0.000	0.000	0.000
178	A	394	ASP	-1	-0.844	-0.943	52.955	0.055	0.055	0.000	0.000	0.000	0.000
179	A	395	VAL	0	-0.008	0.000	54.643	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	396	ASN	0	-0.012	-0.034	57.363	0.001	0.001	0.000	0.000	0.000	0.000
181	A	397	GLU	-1	-0.886	-0.949	58.256	0.046	0.046	0.000	0.000	0.000	0.000
182	A	398	GLN	0	-0.054	-0.012	60.035	0.000	0.000	0.000	0.000	0.000	0.000
183	A	399	GLY	0	-0.010	-0.014	57.543	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	400	GLN	0	-0.037	-0.004	58.245	0.001	0.001	0.000	0.000	0.000	0.000
185	A	401	PRO	0	0.001	0.021	57.962	0.001	0.001	0.000	0.000	0.000	0.000
186	A	402	ILE	0	-0.014	-0.008	58.899	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	403	ARG	1	0.899	0.939	60.074	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	404	GLY	0	0.036	0.032	62.748	0.000	0.000	0.000	0.000	0.000	0.000
189	A	405	ARG	1	0.888	0.942	65.328	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	406	THR	0	-0.075	-0.087	66.879	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	407	GLN	0	-0.010	-0.009	66.608	0.001	0.001	0.000	0.000	0.000	0.000
192	A	408	ASP	-1	-0.783	-0.901	61.981	0.042	0.042	0.000	0.000	0.000	0.000
193	A	409	TYR	0	-0.043	-0.027	64.755	0.001	0.001	0.000	0.000	0.000	0.000
194	A	410	ILE	0	-0.033	-0.018	66.959	0.000	0.000	0.000	0.000	0.000	0.000
195	A	411	ILE	0	0.024	0.025	61.889	0.000	0.000	0.000	0.000	0.000	0.000
196	A	412	THR	0	0.016	-0.012	61.453	0.000	0.000	0.000	0.000	0.000	0.000
197	A	413	ARG	1	0.901	0.959	63.759	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	414	GLU	-1	-0.923	-0.950	65.692	0.039	0.039	0.000	0.000	0.000	0.000
199	A	415	VAL	0	-0.077	-0.017	59.730	0.002	0.002	0.000	0.000	0.000	0.000
200	A	416	GLU	-1	-0.949	-0.990	62.553	0.046	0.046	0.000	0.000	0.000	0.000
201	A	417	LEU	0	-0.062	-0.005	54.601	0.000	0.000	0.000	0.000	0.000	0.000
202	A	418	LYS	1	0.876	0.929	58.310	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	419	PRO	0	0.028	0.008	54.995	0.002	0.002	0.000	0.000	0.000	0.000
204	A	420	GLY	0	-0.016	0.001	54.078	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	421	GLN	0	-0.011	-0.010	54.930	0.002	0.002	0.000	0.000	0.000	0.000
206	A	422	VAL	0	0.009	0.016	50.179	0.001	0.001	0.000	0.000	0.000	0.000
207	A	423	PHE	0	0.013	-0.009	50.051	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	424	ASN	0	0.020	0.000	51.581	0.002	0.002	0.000	0.000	0.000	0.000
209	A	425	ARG	1	0.989	0.990	49.667	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	426	ASN	0	-0.018	-0.009	53.798	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	427	THR	0	0.023	0.004	57.032	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	428	VAL	0	0.035	0.021	54.853	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	429	GLN	0	0.009	-0.005	54.965	0.001	0.001	0.000	0.000	0.000	0.000
214	A	430	LYS	1	0.922	0.981	58.545	-0.051	-0.051	0.000	0.000	0.000	0.000
215	A	431	ASP	-1	-0.743	-0.896	59.976	0.051	0.051	0.000	0.000	0.000	0.000
216	A	432	LEU	0	-0.030	-0.010	56.566	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	433	GLN	0	-0.029	-0.023	61.182	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	434	ARG	1	0.823	0.916	63.940	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	435	VAL	0	0.033	0.020	62.617	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	436	PHE	0	-0.034	-0.010	64.057	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	437	GLY	0	-0.010	-0.003	65.894	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	438	THR	0	-0.035	-0.023	68.240	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	439	GLY	0	-0.024	-0.006	69.938	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	440	LEU	0	-0.032	-0.029	69.040	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	441	PHE	0	-0.021	-0.016	64.434	0.000	0.000	0.000	0.000	0.000	0.000
226	A	442	GLU	-1	-0.903	-0.979	64.142	0.044	0.044	0.000	0.000	0.000	0.000
227	A	443	ASP	-1	-0.936	-0.968	58.387	0.059	0.059	0.000	0.000	0.000	0.000
228	A	444	VAL	0	0.001	-0.005	59.916	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	445	ASN	0	-0.016	0.022	54.288	0.003	0.003	0.000	0.000	0.000	0.000
230	A	446	VAL	0	0.029	0.014	52.735	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	447	SER	0	0.002	-0.003	49.379	0.002	0.002	0.000	0.000	0.000	0.000
232	A	448	LEU	0	-0.067	-0.040	46.899	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	449	ASP	-1	-0.895	-0.928	45.285	0.078	0.078	0.000	0.000	0.000	0.000
234	A	450	PRO	0	-0.008	-0.014	41.222	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	451	GLY	0	-0.003	0.000	43.828	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	452	THR	0	-0.037	-0.037	43.790	0.003	0.003	0.000	0.000	0.000	0.000
237	A	453	ASP	-1	-0.904	-0.912	43.538	0.080	0.080	0.000	0.000	0.000	0.000
238	A	454	PRO	0	-0.010	-0.008	39.468	0.001	0.001	0.000	0.000	0.000	0.000
239	A	455	THR	0	-0.086	-0.074	41.404	0.004	0.004	0.000	0.000	0.000	0.000
240	A	456	LYS	1	0.846	0.946	42.843	-0.064	-0.064	0.000	0.000	0.000	0.000
241	A	457	VAL	0	0.013	0.016	44.891	0.003	0.003	0.000	0.000	0.000	0.000
242	A	458	ASN	0	0.003	0.005	47.258	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	459	VAL	0	0.020	-0.009	49.544	0.003	0.003	0.000	0.000	0.000	0.000
244	A	460	VAL	0	0.015	0.019	51.504	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	461	VAL	0	-0.014	-0.015	53.876	0.002	0.002	0.000	0.000	0.000	0.000
246	A	462	ASN	0	-0.059	-0.049	52.810	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	463	VAL	0	0.008	0.000	57.003	0.000	0.000	0.000	0.000	0.000	0.000
248	A	464	VAL	0	0.019	0.020	59.670	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	465	GLU	-1	-0.746	-0.846	61.992	0.038	0.038	0.000	0.000	0.000	0.000
250	A	466	ARG	1	0.853	0.931	65.577	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	467	SER	0	0.001	0.006	68.217	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	468	LEU	0	-0.022	-0.031	69.859	0.000	0.000	0.000	0.000	0.000	0.000
253	A	469	GLU	-1	-0.880	-0.948	71.309	0.033	0.033	0.000	0.000	0.000	0.000
254	A	470	HIS	0	0.021	0.033	66.742	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	471	HIS	0	-0.072	-0.042	71.017	0.000	0.000	0.000	0.000	0.000	0.000
256	A	472	HIS	0	-0.019	0.012	74.013	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	473	HIS	0	-0.046	-0.007	70.401	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:217:THR)