FMO DATABASE

FMODB ID: 2RLJR

Calculation Name: 3MC8-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MC8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YUR6

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2779468.133301
FMO2-HF: Nuclear repulsion	2681301.076472
FMO2-HF: Total energy	-98167.056829
FMO2-MP2: Total energy	-98460.825338

3D Structure Molmil

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.
-0.24099999999998	1.506	-0.022	-0.796	-0.929	-0.001

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 : 1 / q_Mulliken : 0.848 / q_NPA : 0.913

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	0.022	0.014	3.850	2.067	3.814	-0.022	-0.796	-0.929	-0.001
4	A	220	ARG	1	0.859	0.925	6.009	31.017	31.017	0.000	0.000	0.000	0.000
5	A	221	VAL	0	0.030	0.012	8.109	0.845	0.845	0.000	0.000	0.000	0.000
6	A	222	LEU	0	-0.019	-0.006	11.794	0.200	0.200	0.000	0.000	0.000	0.000
7	A	223	VAL	0	0.001	0.007	15.057	0.107	0.107	0.000	0.000	0.000	0.000
8	A	224	SER	0	-0.040	-0.006	17.903	0.647	0.647	0.000	0.000	0.000	0.000
9	A	225	GLU	-1	-0.814	-0.918	21.401	-11.071	-11.071	0.000	0.000	0.000	0.000
10	A	226	VAL	0	-0.006	-0.013	21.100	-0.662	-0.662	0.000	0.000	0.000	0.000
11	A	227	LEU	0	-0.018	0.013	23.712	0.578	0.578	0.000	0.000	0.000	0.000
12	A	228	VAL	0	0.033	0.019	24.978	-0.560	-0.560	0.000	0.000	0.000	0.000
13	A	229	ARG	1	0.944	0.974	26.019	11.972	11.972	0.000	0.000	0.000	0.000
14	A	230	PRO	0	0.033	0.029	28.809	-0.289	-0.289	0.000	0.000	0.000	0.000
15	A	231	GLN	0	0.005	0.008	28.060	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	232	SER	0	-0.004	-0.003	30.614	0.110	0.110	0.000	0.000	0.000	0.000
17	A	233	GLY	0	0.003	0.011	34.458	0.048	0.048	0.000	0.000	0.000	0.000
18	A	234	GLN	0	-0.026	-0.026	36.424	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	235	LEU	0	0.018	0.015	30.726	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	236	THR	0	-0.024	-0.033	34.941	0.071	0.071	0.000	0.000	0.000	0.000
21	A	237	PRO	0	0.097	0.038	35.088	-0.263	-0.263	0.000	0.000	0.000	0.000
22	A	238	GLU	-1	-0.827	-0.876	34.716	-8.384	-8.384	0.000	0.000	0.000	0.000
23	A	239	LEU	0	-0.013	-0.011	32.694	-0.246	-0.246	0.000	0.000	0.000	0.000
24	A	240	GLU	-1	-0.905	-0.965	30.560	-10.082	-10.082	0.000	0.000	0.000	0.000
25	A	241	THR	0	-0.044	-0.043	29.814	-0.334	-0.334	0.000	0.000	0.000	0.000
26	A	242	GLN	0	-0.041	-0.022	29.938	-0.484	-0.484	0.000	0.000	0.000	0.000
27	A	243	VAL	0	-0.010	0.004	24.831	-0.394	-0.394	0.000	0.000	0.000	0.000
28	A	244	TYR	0	-0.027	-0.045	25.367	-0.477	-0.477	0.000	0.000	0.000	0.000
29	A	245	ASN	0	-0.064	-0.016	26.345	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	246	VAL	0	-0.064	-0.025	23.498	-0.142	-0.142	0.000	0.000	0.000	0.000
31	A	247	ILE	0	-0.051	-0.001	20.749	-0.648	-0.648	0.000	0.000	0.000	0.000
32	A	248	ARG	1	0.908	0.933	17.622	15.619	15.619	0.000	0.000	0.000	0.000
33	A	249	THR	0	-0.077	-0.061	17.113	-0.710	-0.710	0.000	0.000	0.000	0.000
34	A	250	GLN	0	-0.006	-0.007	18.336	0.577	0.577	0.000	0.000	0.000	0.000
35	A	251	PRO	0	0.033	0.012	19.413	-0.695	-0.695	0.000	0.000	0.000	0.000
36	A	252	GLY	0	0.007	0.016	19.856	0.275	0.275	0.000	0.000	0.000	0.000
37	A	253	ARG	1	0.882	0.948	16.596	14.127	14.127	0.000	0.000	0.000	0.000
38	A	254	THR	0	0.002	-0.001	11.575	-0.825	-0.825	0.000	0.000	0.000	0.000
39	A	255	THR	0	0.046	0.021	12.344	-0.289	-0.289	0.000	0.000	0.000	0.000
40	A	256	THR	0	0.009	-0.015	6.880	-1.550	-1.550	0.000	0.000	0.000	0.000
41	A	257	ARG	1	0.988	0.995	8.558	29.000	29.000	0.000	0.000	0.000	0.000
42	A	258	SER	0	-0.024	-0.040	6.957	2.639	2.639	0.000	0.000	0.000	0.000
43	A	259	GLN	0	0.074	0.063	9.820	0.072	0.072	0.000	0.000	0.000	0.000
44	A	260	LEU	0	0.010	0.009	12.205	1.660	1.660	0.000	0.000	0.000	0.000
45	A	261	GLN	0	-0.016	-0.008	12.885	1.583	1.583	0.000	0.000	0.000	0.000
46	A	262	GLU	-1	-0.965	-0.979	11.873	-21.377	-21.377	0.000	0.000	0.000	0.000
47	A	263	ASP	-1	-0.701	-0.826	15.702	-15.336	-15.336	0.000	0.000	0.000	0.000
48	A	264	ILE	0	-0.018	-0.013	16.954	0.881	0.881	0.000	0.000	0.000	0.000
49	A	265	ASN	0	0.004	-0.006	16.841	1.392	1.392	0.000	0.000	0.000	0.000
50	A	266	ALA	0	-0.017	0.001	19.898	0.754	0.754	0.000	0.000	0.000	0.000
51	A	267	ILE	0	0.026	0.015	21.805	0.707	0.707	0.000	0.000	0.000	0.000
52	A	268	PHE	0	0.000	0.006	21.836	0.610	0.610	0.000	0.000	0.000	0.000
53	A	269	GLY	0	-0.055	-0.019	24.026	0.520	0.520	0.000	0.000	0.000	0.000
54	A	270	THR	0	-0.049	-0.046	25.594	0.560	0.560	0.000	0.000	0.000	0.000
55	A	271	GLY	0	-0.018	0.001	28.417	0.380	0.380	0.000	0.000	0.000	0.000
56	A	272	PHE	0	0.031	0.008	30.403	0.307	0.307	0.000	0.000	0.000	0.000
57	A	273	PHE	0	-0.024	-0.015	27.843	0.207	0.207	0.000	0.000	0.000	0.000
58	A	274	SER	0	0.016	0.020	29.072	-0.231	-0.231	0.000	0.000	0.000	0.000
59	A	275	ASN	0	-0.062	-0.052	25.012	-0.660	-0.660	0.000	0.000	0.000	0.000
60	A	276	VAL	0	0.002	0.014	22.081	0.291	0.291	0.000	0.000	0.000	0.000
61	A	277	GLN	0	-0.014	0.000	21.052	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	278	ALA	0	0.025	0.014	17.719	0.372	0.372	0.000	0.000	0.000	0.000
63	A	279	SER	0	-0.045	-0.022	18.958	-0.841	-0.841	0.000	0.000	0.000	0.000
64	A	280	PRO	0	-0.017	-0.007	15.921	0.528	0.528	0.000	0.000	0.000	0.000
65	A	281	GLU	-1	-0.844	-0.917	18.839	-12.540	-12.540	0.000	0.000	0.000	0.000
66	A	282	ASP	-1	-0.905	-0.959	16.212	-17.770	-17.770	0.000	0.000	0.000	0.000
67	A	283	THR	0	-0.042	-0.040	19.193	1.055	1.055	0.000	0.000	0.000	0.000
68	A	284	PRO	0	0.001	-0.020	20.127	-0.554	-0.554	0.000	0.000	0.000	0.000
69	A	285	LEU	0	-0.021	0.005	21.421	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	286	GLY	0	0.007	0.018	17.393	-0.362	-0.362	0.000	0.000	0.000	0.000
71	A	287	VAL	0	0.004	0.009	15.554	0.621	0.621	0.000	0.000	0.000	0.000
72	A	288	ARG	1	0.796	0.899	18.334	12.325	12.325	0.000	0.000	0.000	0.000
73	A	289	VAL	0	-0.013	-0.015	17.570	-0.509	-0.509	0.000	0.000	0.000	0.000
74	A	290	SER	0	-0.004	-0.004	20.502	0.899	0.899	0.000	0.000	0.000	0.000
75	A	291	PHE	0	0.018	0.003	18.792	-0.471	-0.471	0.000	0.000	0.000	0.000
76	A	292	ILE	0	-0.054	-0.021	23.351	0.610	0.610	0.000	0.000	0.000	0.000
77	A	293	VAL	0	0.028	0.012	25.246	-0.385	-0.385	0.000	0.000	0.000	0.000
78	A	294	GLN	0	0.013	-0.001	27.629	0.462	0.462	0.000	0.000	0.000	0.000
79	A	295	PRO	0	0.008	-0.005	30.568	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	296	ASN	0	-0.027	-0.015	32.381	-0.110	-0.110	0.000	0.000	0.000	0.000
81	A	297	PRO	0	0.038	0.019	34.715	0.136	0.136	0.000	0.000	0.000	0.000
82	A	298	VAL	0	-0.030	-0.015	38.405	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	299	LEU	0	-0.021	0.002	40.755	0.029	0.029	0.000	0.000	0.000	0.000
84	A	300	SER	0	-0.063	-0.058	42.190	0.164	0.164	0.000	0.000	0.000	0.000
85	A	301	LYS	1	0.831	0.892	44.805	6.753	6.753	0.000	0.000	0.000	0.000
86	A	302	VAL	0	0.021	0.016	41.829	-0.171	-0.171	0.000	0.000	0.000	0.000
87	A	303	GLU	-1	-0.929	-0.959	43.777	-6.766	-6.766	0.000	0.000	0.000	0.000
88	A	304	ILE	0	0.001	-0.004	43.805	-0.188	-0.188	0.000	0.000	0.000	0.000
89	A	305	GLN	0	-0.004	0.000	43.388	0.210	0.210	0.000	0.000	0.000	0.000
90	A	306	ALA	0	0.034	0.018	44.272	-0.157	-0.157	0.000	0.000	0.000	0.000
91	A	307	ASN	0	-0.035	-0.022	45.722	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	308	PRO	0	0.015	0.043	42.224	0.126	0.126	0.000	0.000	0.000	0.000
93	A	309	GLY	0	-0.007	-0.009	43.650	-0.143	-0.143	0.000	0.000	0.000	0.000
94	A	310	THR	0	-0.061	-0.062	46.119	0.110	0.110	0.000	0.000	0.000	0.000
95	A	311	ASN	0	-0.005	-0.013	49.415	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	312	VAL	0	-0.009	0.009	50.598	0.136	0.136	0.000	0.000	0.000	0.000
97	A	313	PRO	0	0.012	0.014	50.906	-0.126	-0.126	0.000	0.000	0.000	0.000
98	A	314	SER	0	0.001	-0.034	49.575	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	315	VAL	0	-0.080	-0.037	51.217	0.141	0.141	0.000	0.000	0.000	0.000
100	A	316	LEU	0	0.022	0.009	48.759	0.050	0.050	0.000	0.000	0.000	0.000
101	A	317	PRO	0	0.007	0.017	52.436	0.020	0.020	0.000	0.000	0.000	0.000
102	A	318	GLN	0	0.047	0.023	51.844	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	319	ALA	0	-0.010	0.000	51.725	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	320	THR	0	0.005	-0.020	48.386	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	321	ALA	0	0.028	0.017	46.893	-0.107	-0.107	0.000	0.000	0.000	0.000
106	A	322	ASP	-1	-0.779	-0.864	47.398	-6.539	-6.539	0.000	0.000	0.000	0.000
107	A	323	GLU	-1	-0.981	-1.002	49.769	-6.035	-6.035	0.000	0.000	0.000	0.000
108	A	324	ILE	0	-0.033	0.010	44.445	0.022	0.022	0.000	0.000	0.000	0.000
109	A	325	PHE	0	0.034	0.009	40.636	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	326	ARG	1	0.940	0.987	45.262	6.095	6.095	0.000	0.000	0.000	0.000
111	A	327	ALA	0	-0.011	0.000	45.889	0.017	0.017	0.000	0.000	0.000	0.000
112	A	328	GLN	0	-0.039	-0.044	40.547	-0.153	-0.153	0.000	0.000	0.000	0.000
113	A	329	TYR	0	-0.020	-0.024	43.060	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	330	GLY	0	-0.008	0.002	45.515	0.068	0.068	0.000	0.000	0.000	0.000
115	A	331	LYS	1	0.887	0.943	41.379	7.293	7.293	0.000	0.000	0.000	0.000
116	A	332	ILE	0	-0.017	0.006	34.683	0.018	0.018	0.000	0.000	0.000	0.000
117	A	333	LEU	0	0.022	0.014	35.990	0.015	0.015	0.000	0.000	0.000	0.000
118	A	334	ASN	0	0.038	0.022	33.478	-0.539	-0.539	0.000	0.000	0.000	0.000
119	A	335	LEU	0	0.003	-0.015	30.045	0.173	0.173	0.000	0.000	0.000	0.000
120	A	336	ARG	1	0.913	0.959	27.048	10.874	10.874	0.000	0.000	0.000	0.000
121	A	337	ASP	-1	-0.846	-0.920	33.735	-8.321	-8.321	0.000	0.000	0.000	0.000
122	A	338	LEU	0	-0.009	0.007	35.497	0.192	0.192	0.000	0.000	0.000	0.000
123	A	339	GLN	0	0.012	-0.006	32.746	0.292	0.292	0.000	0.000	0.000	0.000
124	A	340	GLU	-1	-0.838	-0.898	36.162	-8.347	-8.347	0.000	0.000	0.000	0.000
125	A	341	GLY	0	0.058	0.030	38.592	0.195	0.195	0.000	0.000	0.000	0.000
126	A	342	ILE	0	0.000	-0.007	36.716	0.193	0.193	0.000	0.000	0.000	0.000
127	A	343	LYS	1	0.854	0.930	37.587	8.410	8.410	0.000	0.000	0.000	0.000
128	A	344	GLU	-1	-0.925	-0.967	40.284	-6.928	-6.928	0.000	0.000	0.000	0.000
129	A	345	LEU	0	-0.018	-0.010	42.716	0.182	0.182	0.000	0.000	0.000	0.000
130	A	346	THR	0	-0.053	-0.041	40.107	0.092	0.092	0.000	0.000	0.000	0.000
131	A	347	LYS	1	0.864	0.917	43.406	6.754	6.754	0.000	0.000	0.000	0.000
132	A	348	ARG	1	0.880	0.939	45.677	6.544	6.544	0.000	0.000	0.000	0.000
133	A	349	TYR	0	0.000	-0.026	45.401	0.109	0.109	0.000	0.000	0.000	0.000
134	A	350	GLN	0	-0.028	-0.014	42.079	0.155	0.155	0.000	0.000	0.000	0.000
135	A	351	ASP	-1	-0.853	-0.906	47.845	-6.397	-6.397	0.000	0.000	0.000	0.000
136	A	352	GLN	0	-0.030	-0.015	50.805	0.105	0.105	0.000	0.000	0.000	0.000
137	A	353	GLY	0	0.021	0.022	51.202	0.104	0.104	0.000	0.000	0.000	0.000
138	A	354	TYR	0	0.015	0.010	49.037	0.014	0.014	0.000	0.000	0.000	0.000
139	A	355	VAL	0	-0.045	-0.048	46.331	-0.134	-0.134	0.000	0.000	0.000	0.000
140	A	356	LEU	0	-0.001	0.009	43.863	-0.129	-0.129	0.000	0.000	0.000	0.000
141	A	357	ALA	0	-0.034	0.008	43.400	-0.123	-0.123	0.000	0.000	0.000	0.000
142	A	358	ASN	0	-0.018	-0.015	37.047	-0.159	-0.159	0.000	0.000	0.000	0.000
143	A	359	VAL	0	0.007	0.007	36.895	0.097	0.097	0.000	0.000	0.000	0.000
144	A	360	VAL	0	-0.027	-0.014	36.503	-0.223	-0.223	0.000	0.000	0.000	0.000
145	A	361	GLY	0	-0.003	-0.002	32.955	0.034	0.034	0.000	0.000	0.000	0.000
146	A	362	ALA	0	-0.014	-0.006	30.994	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	363	PRO	0	0.003	-0.014	33.103	0.212	0.212	0.000	0.000	0.000	0.000
148	A	364	GLN	0	-0.022	0.004	34.078	-0.405	-0.405	0.000	0.000	0.000	0.000
149	A	365	VAL	0	0.003	0.002	34.944	0.250	0.250	0.000	0.000	0.000	0.000
150	A	366	SER	0	-0.012	-0.006	37.065	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	367	GLU	-1	-0.903	-0.963	38.989	-7.954	-7.954	0.000	0.000	0.000	0.000
152	A	368	ASN	0	-0.026	-0.016	40.411	0.014	0.014	0.000	0.000	0.000	0.000
153	A	369	GLY	0	0.049	0.049	40.796	0.151	0.151	0.000	0.000	0.000	0.000
154	A	370	VAL	0	-0.047	-0.006	41.865	0.014	0.014	0.000	0.000	0.000	0.000
155	A	371	VAL	0	0.018	-0.001	38.285	-0.195	-0.195	0.000	0.000	0.000	0.000
156	A	372	THR	0	-0.004	-0.006	40.346	0.119	0.119	0.000	0.000	0.000	0.000
157	A	373	LEU	0	-0.037	-0.027	38.578	-0.287	-0.287	0.000	0.000	0.000	0.000
158	A	374	GLN	0	0.037	0.020	38.660	0.366	0.366	0.000	0.000	0.000	0.000
159	A	375	VAL	0	-0.001	-0.002	40.013	-0.187	-0.187	0.000	0.000	0.000	0.000
160	A	376	ALA	0	0.023	0.025	41.721	0.166	0.166	0.000	0.000	0.000	0.000
161	A	377	GLU	-1	-0.719	-0.832	43.387	-6.578	-6.578	0.000	0.000	0.000	0.000
162	A	378	GLY	0	0.055	0.027	45.693	0.048	0.048	0.000	0.000	0.000	0.000
163	A	379	VAL	0	-0.034	-0.014	46.585	0.152	0.152	0.000	0.000	0.000	0.000
164	A	380	VAL	0	0.011	0.006	48.021	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	381	GLU	-1	-0.816	-0.900	46.692	-6.793	-6.793	0.000	0.000	0.000	0.000
166	A	382	ASN	0	-0.030	-0.026	50.338	0.244	0.244	0.000	0.000	0.000	0.000
167	A	383	ILE	0	-0.004	0.006	52.398	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	384	SER	0	-0.044	-0.011	53.528	0.066	0.066	0.000	0.000	0.000	0.000
169	A	385	VAL	0	0.022	0.013	56.074	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	386	ARG	1	0.857	0.930	52.318	6.015	6.015	0.000	0.000	0.000	0.000
171	A	387	PHE	0	0.024	0.015	56.675	0.006	0.006	0.000	0.000	0.000	0.000
172	A	388	ARG	1	0.798	0.883	51.001	6.034	6.034	0.000	0.000	0.000	0.000
173	A	389	ASN	0	0.045	0.023	57.431	0.042	0.042	0.000	0.000	0.000	0.000
174	A	390	LYS	1	0.913	0.942	58.084	4.997	4.997	0.000	0.000	0.000	0.000
175	A	391	GLU	-1	-0.895	-0.943	56.142	-5.475	-5.475	0.000	0.000	0.000	0.000
176	A	392	GLY	0	0.009	0.022	53.612	-0.141	-0.141	0.000	0.000	0.000	0.000
177	A	393	GLN	0	-0.040	-0.025	51.461	-0.173	-0.173	0.000	0.000	0.000	0.000
178	A	394	ASP	-1	-0.780	-0.894	52.399	-6.076	-6.076	0.000	0.000	0.000	0.000
179	A	395	VAL	0	-0.024	-0.009	54.166	0.050	0.050	0.000	0.000	0.000	0.000
180	A	396	ASN	0	0.001	-0.010	56.759	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	397	GLU	-1	-0.872	-0.945	58.205	-5.603	-5.603	0.000	0.000	0.000	0.000
182	A	398	GLN	0	-0.081	-0.020	59.703	0.021	0.021	0.000	0.000	0.000	0.000
183	A	399	GLY	0	0.000	-0.003	57.097	0.005	0.005	0.000	0.000	0.000	0.000
184	A	400	GLN	0	-0.038	-0.011	57.796	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	401	PRO	0	-0.005	-0.001	57.039	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	402	ILE	0	-0.027	-0.011	58.192	0.124	0.124	0.000	0.000	0.000	0.000
187	A	403	ARG	1	0.894	0.934	59.320	5.077	5.077	0.000	0.000	0.000	0.000
188	A	404	GLY	0	0.027	0.035	62.009	0.043	0.043	0.000	0.000	0.000	0.000
189	A	405	ARG	1	0.893	0.933	64.490	4.609	4.609	0.000	0.000	0.000	0.000
190	A	406	THR	0	-0.065	-0.055	66.378	0.098	0.098	0.000	0.000	0.000	0.000
191	A	407	GLN	0	0.000	-0.010	65.892	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	408	ASP	-1	-0.820	-0.920	60.761	-5.233	-5.233	0.000	0.000	0.000	0.000
193	A	409	TYR	0	-0.009	-0.002	63.688	0.004	0.004	0.000	0.000	0.000	0.000
194	A	410	ILE	0	-0.028	-0.021	65.977	0.019	0.019	0.000	0.000	0.000	0.000
195	A	411	ILE	0	0.016	0.018	60.694	0.009	0.009	0.000	0.000	0.000	0.000
196	A	412	THR	0	0.011	-0.024	60.179	0.025	0.025	0.000	0.000	0.000	0.000
197	A	413	ARG	1	0.822	0.919	62.627	4.571	4.571	0.000	0.000	0.000	0.000
198	A	414	GLU	-1	-0.858	-0.914	65.050	-4.653	-4.653	0.000	0.000	0.000	0.000
199	A	415	VAL	0	-0.046	-0.006	58.840	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	416	GLU	-1	-0.875	-0.955	61.656	-5.010	-5.010	0.000	0.000	0.000	0.000
201	A	417	LEU	0	-0.028	-0.001	53.771	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	418	LYS	1	0.815	0.888	57.299	5.346	5.346	0.000	0.000	0.000	0.000
203	A	419	PRO	0	0.029	0.006	53.909	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	420	GLY	0	-0.022	-0.004	52.781	0.101	0.101	0.000	0.000	0.000	0.000
205	A	421	GLN	0	0.005	0.008	53.621	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	422	VAL	0	0.002	0.007	49.231	-0.101	-0.101	0.000	0.000	0.000	0.000
207	A	423	PHE	0	0.018	0.005	49.152	0.131	0.131	0.000	0.000	0.000	0.000
208	A	424	ASN	0	-0.006	-0.025	50.515	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	425	ARG	1	0.979	0.993	48.717	6.530	6.530	0.000	0.000	0.000	0.000
210	A	426	ASN	0	-0.005	0.002	52.959	0.048	0.048	0.000	0.000	0.000	0.000
211	A	427	THR	0	0.011	0.008	56.187	0.073	0.073	0.000	0.000	0.000	0.000
212	A	428	VAL	0	0.043	0.017	53.928	0.091	0.091	0.000	0.000	0.000	0.000
213	A	429	GLN	0	0.002	-0.007	53.913	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	430	LYS	1	0.938	0.983	57.764	5.046	5.046	0.000	0.000	0.000	0.000
215	A	431	ASP	-1	-0.752	-0.868	59.075	-5.245	-5.245	0.000	0.000	0.000	0.000
216	A	432	LEU	0	-0.031	-0.010	55.627	0.076	0.076	0.000	0.000	0.000	0.000
217	A	433	GLN	0	-0.022	-0.017	60.310	0.127	0.127	0.000	0.000	0.000	0.000
218	A	434	ARG	1	0.761	0.881	63.158	5.085	5.085	0.000	0.000	0.000	0.000
219	A	435	VAL	0	0.022	0.013	61.689	0.075	0.075	0.000	0.000	0.000	0.000
220	A	436	PHE	0	-0.023	-0.003	63.059	0.075	0.075	0.000	0.000	0.000	0.000
221	A	437	GLY	0	-0.001	-0.002	65.058	0.066	0.066	0.000	0.000	0.000	0.000
222	A	438	THR	0	-0.044	-0.030	67.352	0.091	0.091	0.000	0.000	0.000	0.000
223	A	439	GLY	0	0.008	0.011	68.941	0.076	0.076	0.000	0.000	0.000	0.000
224	A	440	LEU	0	-0.024	-0.018	68.296	0.041	0.041	0.000	0.000	0.000	0.000
225	A	441	PHE	0	-0.031	-0.025	63.676	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	442	GLU	-1	-0.840	-0.936	63.482	-4.913	-4.913	0.000	0.000	0.000	0.000
227	A	443	ASP	-1	-0.864	-0.930	57.455	-5.611	-5.611	0.000	0.000	0.000	0.000
228	A	444	VAL	0	-0.028	-0.015	59.459	0.032	0.032	0.000	0.000	0.000	0.000
229	A	445	ASN	0	-0.037	-0.013	53.619	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	446	VAL	0	0.005	-0.005	51.587	0.043	0.043	0.000	0.000	0.000	0.000
231	A	447	SER	0	0.010	0.016	48.484	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	448	LEU	0	-0.060	-0.034	46.265	0.093	0.093	0.000	0.000	0.000	0.000
233	A	449	ASP	-1	-0.863	-0.921	44.619	-7.061	-7.061	0.000	0.000	0.000	0.000
234	A	450	PRO	0	-0.020	-0.017	40.675	0.061	0.061	0.000	0.000	0.000	0.000
235	A	451	GLY	0	-0.007	0.000	43.060	0.136	0.136	0.000	0.000	0.000	0.000
236	A	452	THR	0	-0.055	-0.052	42.862	-0.232	-0.232	0.000	0.000	0.000	0.000
237	A	453	ASP	-1	-0.845	-0.878	42.703	-7.484	-7.484	0.000	0.000	0.000	0.000
238	A	454	PRO	0	-0.001	-0.019	38.317	0.052	0.052	0.000	0.000	0.000	0.000
239	A	455	THR	0	-0.081	-0.052	40.205	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	456	LYS	1	0.802	0.902	41.850	6.915	6.915	0.000	0.000	0.000	0.000
241	A	457	VAL	0	-0.003	0.003	44.098	-0.131	-0.131	0.000	0.000	0.000	0.000
242	A	458	ASN	0	0.000	0.004	46.519	0.311	0.311	0.000	0.000	0.000	0.000
243	A	459	VAL	0	0.003	-0.008	48.661	-0.059	-0.059	0.000	0.000	0.000	0.000
244	A	460	VAL	0	0.013	0.013	50.449	0.119	0.119	0.000	0.000	0.000	0.000
245	A	461	VAL	0	0.010	-0.001	52.835	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	462	ASN	0	-0.014	-0.017	51.827	0.051	0.051	0.000	0.000	0.000	0.000
247	A	463	VAL	0	0.001	-0.001	56.070	0.053	0.053	0.000	0.000	0.000	0.000
248	A	464	VAL	0	0.005	0.025	59.140	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	465	GLU	-1	-0.768	-0.871	61.459	-4.802	-4.802	0.000	0.000	0.000	0.000
250	A	466	ARG	1	0.787	0.900	65.072	4.578	4.578	0.000	0.000	0.000	0.000
251	A	467	SER	0	0.001	0.003	67.512	0.089	0.089	0.000	0.000	0.000	0.000
252	A	468	LEU	0	-0.019	-0.027	69.140	0.031	0.031	0.000	0.000	0.000	0.000
253	A	469	GLU	-1	-0.875	-0.938	70.825	-4.351	-4.351	0.000	0.000	0.000	0.000
254	A	470	HIS	0	0.053	0.042	66.441	0.058	0.058	0.000	0.000	0.000	0.000
255	A	471	HIS	0	-0.077	-0.044	70.620	0.035	0.035	0.000	0.000	0.000	0.000
256	A	472	HIS	0	-0.093	-0.030	73.587	0.113	0.113	0.000	0.000	0.000	0.000
257	A	473	HIS	-1	-0.951	-0.965	70.120	-4.408	-4.408	0.000	0.000	0.000	0.000

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