FMO DATABASE

FMODB ID: JQL89

Calculation Name: 3ML6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ML6

Chain ID: A

ChEMBL ID:

UniProt ID: P84092

Base Structure: X-ray

Registration Date: 2023-09-21

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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5216675.266207
FMO2-HF: Nuclear repulsion	5073355.230955
FMO2-HF: Total energy	-143320.035252
FMO2-MP2: Total energy	-143732.295568

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:421:MET)

Summations of interaction energy for fragment #1(A:421:MET)

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.
-0.723	3.152	0.161	-1.527	-2.509	0.004

Interaction energy analysis for fragmet #1(A:421:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.012

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	423	MET	0	0.005	-0.016	3.834	0.141	2.244	-0.004	-1.100	-0.999	0.005
4	A	424	ALA	0	0.017	-0.006	6.351	0.760	0.760	0.000	0.000	0.000	0.000
5	A	425	SER	0	0.000	-0.011	3.227	-0.170	0.137	0.022	-0.066	-0.263	0.000
6	A	426	VAL	0	0.049	0.034	2.995	-0.022	0.726	0.120	-0.182	-0.687	0.000
7	A	427	THR	0	0.026	0.011	5.455	0.106	0.106	0.000	0.000	0.000	0.000
8	A	428	LYS	1	0.843	0.911	8.043	-0.198	-0.198	0.000	0.000	0.000	0.000
9	A	429	ALA	0	-0.023	0.000	7.110	0.004	0.004	0.000	0.000	0.000	0.000
10	A	430	MET	0	-0.039	-0.006	9.252	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	431	ALA	0	-0.075	-0.032	11.885	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	432	ALA	0	0.022	0.031	12.893	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	433	PRO	0	-0.053	-0.020	14.756	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	434	GLU	-1	-0.887	-0.965	16.095	0.504	0.504	0.000	0.000	0.000	0.000
15	A	435	SER	0	-0.085	-0.034	12.211	0.018	0.018	0.000	0.000	0.000	0.000
16	A	436	GLY	0	0.046	0.016	13.288	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	437	LEU	0	-0.019	-0.016	14.123	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	438	GLU	-1	-0.738	-0.838	15.820	0.105	0.105	0.000	0.000	0.000	0.000
19	A	439	VAL	0	-0.010	-0.014	17.693	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	440	ARG	1	0.848	0.920	20.884	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	441	ASP	-1	-0.786	-0.880	24.582	0.057	0.057	0.000	0.000	0.000	0.000
22	A	442	ARG	1	0.807	0.920	23.518	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	443	MET	0	0.006	-0.009	28.600	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	444	TRP	0	-0.002	0.006	30.615	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	445	LEU	0	0.001	-0.005	32.705	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	446	LYS	1	0.973	0.980	36.305	0.028	0.028	0.000	0.000	0.000	0.000
27	A	447	ILE	0	0.014	0.017	31.664	0.007	0.007	0.000	0.000	0.000	0.000
28	A	448	THR	0	-0.012	-0.025	31.003	0.006	0.006	0.000	0.000	0.000	0.000
29	A	449	ILE	0	-0.041	0.001	25.630	0.002	0.002	0.000	0.000	0.000	0.000
30	A	450	PRO	0	0.005	0.007	25.703	0.011	0.011	0.000	0.000	0.000	0.000
31	A	451	ASN	0	0.015	-0.008	21.478	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	452	ALA	0	0.022	0.013	21.700	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	453	PHE	0	0.050	0.017	16.772	0.022	0.022	0.000	0.000	0.000	0.000
34	A	454	LEU	0	-0.017	-0.008	20.910	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	455	GLY	0	0.002	-0.015	18.850	0.001	0.001	0.000	0.000	0.000	0.000
36	A	456	SER	0	0.007	-0.008	18.125	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	457	ASP	-1	-0.822	-0.923	17.114	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	458	VAL	0	-0.031	-0.015	13.411	0.035	0.035	0.000	0.000	0.000	0.000
39	A	459	VAL	0	-0.006	-0.011	12.837	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	460	ASP	-1	-0.802	-0.874	13.054	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	461	TRP	0	-0.029	-0.001	7.840	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	462	LEU	0	-0.019	-0.012	8.233	0.084	0.084	0.000	0.000	0.000	0.000
43	A	463	TYR	0	-0.021	-0.038	7.976	-0.116	-0.116	0.000	0.000	0.000	0.000
44	A	464	HIS	0	-0.062	-0.024	9.279	0.059	0.059	0.000	0.000	0.000	0.000
45	A	465	HIS	0	-0.045	-0.014	8.586	0.062	0.062	0.000	0.000	0.000	0.000
46	A	466	VAL	0	-0.058	-0.019	3.497	0.046	0.420	0.020	-0.060	-0.334	0.000
47	A	467	GLU	-1	-0.829	-0.920	3.935	-0.581	-0.474	-0.001	-0.017	-0.088	0.000
48	A	468	GLY	0	-0.041	-0.012	3.782	-1.316	-1.080	0.004	-0.102	-0.138	-0.001
49	A	469	PHE	0	-0.072	-0.054	6.334	-0.186	-0.186	0.000	0.000	0.000	0.000
50	A	470	PRO	0	-0.017	0.006	9.141	0.167	0.167	0.000	0.000	0.000	0.000
51	A	471	GLU	-1	-0.765	-0.892	12.685	-0.232	-0.232	0.000	0.000	0.000	0.000
52	A	472	ARG	1	0.867	0.921	13.381	0.089	0.089	0.000	0.000	0.000	0.000
53	A	473	ARG	1	0.767	0.862	15.015	0.432	0.432	0.000	0.000	0.000	0.000
54	A	474	GLU	-1	-0.889	-0.938	12.024	-0.676	-0.676	0.000	0.000	0.000	0.000
55	A	475	ALA	0	0.024	0.018	10.686	-0.160	-0.160	0.000	0.000	0.000	0.000
56	A	476	ARG	1	0.876	0.925	11.744	0.347	0.347	0.000	0.000	0.000	0.000
57	A	477	LYS	1	0.916	0.961	13.566	0.800	0.800	0.000	0.000	0.000	0.000
58	A	478	TYR	0	0.064	0.027	5.579	-0.425	-0.425	0.000	0.000	0.000	0.000
59	A	479	ALA	0	0.049	0.041	11.285	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	480	SER	0	-0.036	-0.027	13.157	0.064	0.064	0.000	0.000	0.000	0.000
61	A	481	GLY	0	-0.036	-0.021	12.337	0.046	0.046	0.000	0.000	0.000	0.000
62	A	482	LEU	0	0.029	0.001	8.661	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	483	LEU	0	-0.036	0.005	12.689	0.092	0.092	0.000	0.000	0.000	0.000
64	A	484	LYS	1	0.899	0.951	16.201	0.643	0.643	0.000	0.000	0.000	0.000
65	A	485	ALA	0	-0.038	-0.017	12.755	0.026	0.026	0.000	0.000	0.000	0.000
66	A	486	GLY	0	0.014	0.017	14.665	0.032	0.032	0.000	0.000	0.000	0.000
67	A	487	LEU	0	-0.064	-0.028	9.561	0.075	0.075	0.000	0.000	0.000	0.000
68	A	488	ILE	0	0.008	0.002	13.276	0.117	0.117	0.000	0.000	0.000	0.000
69	A	489	ARG	1	0.866	0.924	15.959	0.073	0.073	0.000	0.000	0.000	0.000
70	A	490	HIS	0	0.010	-0.015	19.682	0.045	0.045	0.000	0.000	0.000	0.000
71	A	491	THR	0	-0.046	-0.044	22.352	0.014	0.014	0.000	0.000	0.000	0.000
72	A	492	VAL	0	0.046	0.017	24.987	0.009	0.009	0.000	0.000	0.000	0.000
73	A	493	ASN	0	-0.042	-0.020	26.915	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	494	LYS	1	0.930	0.954	25.123	0.184	0.184	0.000	0.000	0.000	0.000
75	A	495	ILE	0	0.007	0.013	23.432	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	496	THR	0	0.009	0.002	22.678	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	497	PHE	0	0.060	0.031	17.021	0.014	0.014	0.000	0.000	0.000	0.000
78	A	498	SER	0	-0.020	-0.028	20.930	0.004	0.004	0.000	0.000	0.000	0.000
79	A	499	GLU	-1	-0.750	-0.866	19.130	-0.264	-0.264	0.000	0.000	0.000	0.000
80	A	500	GLN	0	-0.005	0.009	21.678	0.011	0.011	0.000	0.000	0.000	0.000
81	A	501	CYS	0	-0.010	0.031	23.176	0.006	0.006	0.000	0.000	0.000	0.000
82	A	502	TYR	0	0.046	0.020	22.756	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	503	TYR	0	-0.038	-0.001	18.996	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	504	VAL	0	0.068	0.040	20.061	0.035	0.035	0.000	0.000	0.000	0.000
85	A	505	PHE	0	0.071	0.033	13.390	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	506	GLY	0	0.030	0.029	15.884	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	507	ASP	-1	-0.850	-0.919	16.611	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	508	LEU	0	-0.003	0.006	11.848	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	509	SER	0	-0.051	-0.041	12.347	0.060	0.060	0.000	0.000	0.000	0.000
90	A	510	GLY	0	0.053	0.038	14.379	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	511	GLY	0	0.039	0.047	15.792	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	512	PRO	0	-0.001	-0.015	19.020	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	513	ARG	1	0.855	0.896	16.700	0.237	0.237	0.000	0.000	0.000	0.000
94	A	514	PRO	0	0.013	0.011	23.342	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	515	TYR	0	0.018	0.005	26.985	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	516	SER	0	0.003	0.005	28.736	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	1153	PRO	0	-0.024	-0.009	27.584	0.012	0.012	0.000	0.000	0.000	0.000
98	A	1154	GLN	0	0.002	0.003	30.748	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	1155	PRO	0	0.020	0.015	32.958	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1156	PRO	0	0.003	-0.004	36.336	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1157	PRO	0	-0.001	0.009	37.491	0.005	0.005	0.000	0.000	0.000	0.000
102	A	1158	TYR	0	-0.003	-0.006	39.246	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1159	HIS	1	0.860	0.892	42.022	0.047	0.047	0.000	0.000	0.000	0.000
104	A	1160	GLU	-1	-0.937	-0.929	44.323	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	1161	LEU	0	-0.014	-0.004	46.553	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1162	GLU	-1	-0.882	-0.941	49.623	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	1163	PHE	0	-0.058	-0.033	52.303	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1164	GLY	0	-0.004	-0.001	54.598	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1165	GLY	0	0.010	0.002	51.778	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1166	SER	0	-0.053	-0.024	45.663	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1167	GLY	0	0.115	0.064	46.619	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1168	GLY	0	-0.008	-0.010	42.659	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1169	SER	0	-0.019	-0.020	37.757	0.002	0.002	0.000	0.000	0.000	0.000
114	A	1170	ARG	1	0.826	0.913	38.381	0.026	0.026	0.000	0.000	0.000	0.000
115	A	1171	ASN	0	0.040	0.012	34.578	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	1172	GLU	-1	-0.783	-0.847	36.879	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	1173	LEU	0	-0.022	-0.006	32.321	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1174	PHE	0	-0.015	-0.020	35.405	0.003	0.003	0.000	0.000	0.000	0.000
119	A	1175	LEU	0	0.014	0.009	32.176	0.003	0.003	0.000	0.000	0.000	0.000
120	A	1176	ASP	-1	-0.811	-0.882	35.677	0.029	0.029	0.000	0.000	0.000	0.000
121	A	1177	VAL	0	0.010	0.007	35.718	0.005	0.005	0.000	0.000	0.000	0.000
122	A	1178	LEU	0	-0.017	-0.010	36.956	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1179	GLU	-1	-0.715	-0.807	37.790	0.091	0.091	0.000	0.000	0.000	0.000
124	A	1180	SER	0	-0.044	-0.035	39.730	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	1181	VAL	0	0.003	0.008	41.705	0.005	0.005	0.000	0.000	0.000	0.000
126	A	1182	ASN	0	-0.023	-0.002	42.000	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	1183	LEU	0	0.000	-0.006	45.266	0.004	0.004	0.000	0.000	0.000	0.000
128	A	1184	LEU	0	0.047	0.017	48.025	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	1185	MET	0	-0.039	0.023	50.719	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1186	SER	0	0.016	0.005	53.084	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	1187	PRO	0	0.049	0.014	56.130	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1188	GLN	0	0.035	0.007	59.164	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1189	GLY	0	-0.042	-0.030	56.168	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1190	GLN	0	0.017	0.003	54.090	0.003	0.003	0.000	0.000	0.000	0.000
135	A	1191	VAL	0	0.030	0.014	48.171	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	1192	LEU	0	-0.040	0.000	49.702	0.002	0.002	0.000	0.000	0.000	0.000
137	A	1193	SER	0	-0.003	0.004	45.988	0.004	0.004	0.000	0.000	0.000	0.000
138	A	1194	ALA	0	0.055	-0.008	44.520	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	1195	HIS	0	-0.019	-0.009	39.203	0.003	0.003	0.000	0.000	0.000	0.000
140	A	1196	VAL	0	-0.035	-0.011	38.593	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	1197	SER	0	-0.007	-0.008	36.772	0.009	0.009	0.000	0.000	0.000	0.000
142	A	1198	GLY	0	-0.014	-0.009	35.683	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	1199	ARG	1	0.871	0.930	32.830	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	1200	VAL	0	-0.015	0.003	31.286	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	1201	VAL	0	-0.056	-0.030	31.481	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1202	MET	0	0.004	-0.001	29.737	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1203	LYS	1	0.836	0.924	32.296	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	1204	SER	0	-0.016	-0.016	29.654	0.004	0.004	0.000	0.000	0.000	0.000
149	A	1205	TYR	0	0.035	0.011	32.452	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	1206	LEU	0	0.003	0.005	29.908	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1207	SER	0	0.015	0.005	31.081	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	1208	GLY	0	-0.008	0.005	28.415	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	1209	MET	0	-0.053	-0.026	22.630	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	1210	PRO	0	0.053	0.041	24.350	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1211	GLU	-1	-0.790	-0.873	21.037	0.029	0.029	0.000	0.000	0.000	0.000
156	A	1212	CYS	0	-0.073	-0.037	24.322	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1213	LYS	1	0.824	0.915	24.724	-0.100	-0.100	0.000	0.000	0.000	0.000
158	A	1214	PHE	0	0.010	-0.004	26.673	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	1215	GLY	0	0.052	0.030	28.148	0.016	0.016	0.000	0.000	0.000	0.000
160	A	1216	MET	0	-0.067	-0.018	29.133	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	1217	ASN	0	-0.052	-0.024	33.248	0.004	0.004	0.000	0.000	0.000	0.000
162	A	1218	ASP	-1	-0.865	-0.935	31.390	0.150	0.150	0.000	0.000	0.000	0.000
163	A	1241	ILE	0	-0.041	-0.028	35.135	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1242	ALA	0	0.028	0.023	34.562	0.008	0.008	0.000	0.000	0.000	0.000
165	A	1243	ILE	0	-0.012	-0.013	30.519	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	1244	ASP	-1	-0.788	-0.864	31.798	0.151	0.151	0.000	0.000	0.000	0.000
167	A	1245	ASP	-1	-0.911	-0.948	28.675	0.187	0.187	0.000	0.000	0.000	0.000
168	A	1246	CYS	0	-0.026	-0.039	27.032	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	1247	THR	0	0.000	0.013	24.451	0.016	0.016	0.000	0.000	0.000	0.000
170	A	1248	PHE	0	0.025	-0.020	22.013	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	1249	HIS	0	0.013	0.020	22.509	0.013	0.013	0.000	0.000	0.000	0.000
172	A	1250	GLN	0	0.047	0.002	18.816	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	1251	CYS	0	-0.071	-0.014	18.555	0.019	0.019	0.000	0.000	0.000	0.000
174	A	1252	VAL	0	-0.074	-0.026	20.069	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	1253	ARG	1	0.786	0.861	15.913	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	1254	LEU	0	0.016	0.008	14.213	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	1255	SER	0	-0.026	-0.003	17.153	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1256	LYS	1	0.933	0.986	20.509	-0.324	-0.324	0.000	0.000	0.000	0.000
179	A	1257	PHE	0	0.020	-0.025	22.249	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	1258	ASP	-1	-0.837	-0.914	25.778	0.231	0.231	0.000	0.000	0.000	0.000
181	A	1259	SER	0	0.007	0.002	24.984	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	1260	GLU	-1	-0.878	-0.933	24.641	0.143	0.143	0.000	0.000	0.000	0.000
183	A	1261	ARG	1	0.864	0.946	26.739	-0.175	-0.175	0.000	0.000	0.000	0.000
184	A	1262	SER	0	-0.067	-0.052	26.057	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	1263	ILE	0	0.056	0.026	23.135	0.021	0.021	0.000	0.000	0.000	0.000
186	A	1264	SER	0	-0.008	-0.006	20.504	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	1265	PHE	0	0.050	-0.003	20.769	0.018	0.018	0.000	0.000	0.000	0.000
188	A	1266	ILE	0	-0.011	0.014	19.886	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	1267	PRO	0	-0.052	-0.020	22.533	0.002	0.002	0.000	0.000	0.000	0.000
190	A	1268	PRO	0	0.006	0.000	23.794	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	1269	ASP	-1	-0.900	-0.956	25.984	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	1270	GLY	0	0.016	0.020	29.436	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1271	GLU	-1	-0.840	-0.929	32.170	0.023	0.023	0.000	0.000	0.000	0.000
194	A	1272	PHE	0	-0.022	-0.004	26.432	0.002	0.002	0.000	0.000	0.000	0.000
195	A	1273	GLU	-1	-0.795	-0.872	29.398	0.087	0.087	0.000	0.000	0.000	0.000
196	A	1274	LEU	0	0.014	0.026	25.767	0.008	0.008	0.000	0.000	0.000	0.000
197	A	1275	MET	0	0.031	0.018	26.152	0.013	0.013	0.000	0.000	0.000	0.000
198	A	1276	ARG	1	0.846	0.899	28.032	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	1277	TYR	0	-0.033	-0.052	29.205	0.010	0.010	0.000	0.000	0.000	0.000
200	A	1278	ARG	1	0.938	0.975	31.506	-0.137	-0.137	0.000	0.000	0.000	0.000
201	A	1279	THR	0	0.004	0.009	33.969	0.006	0.006	0.000	0.000	0.000	0.000
202	A	1280	THR	0	-0.080	-0.098	36.421	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	1281	LYS	1	0.964	0.988	37.691	-0.145	-0.145	0.000	0.000	0.000	0.000
204	A	1282	ASP	-1	-0.900	-0.948	40.160	0.103	0.103	0.000	0.000	0.000	0.000
205	A	1283	ILE	0	-0.064	0.011	40.535	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	1284	ILE	0	-0.022	-0.004	43.298	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	1285	LEU	0	-0.008	-0.009	46.121	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1286	PRO	0	-0.035	-0.009	47.477	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	1287	PHE	0	0.032	0.005	50.402	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	1288	ARG	1	0.957	0.995	52.968	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	1289	VAL	0	0.046	-0.004	55.508	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	1290	ILE	0	-0.017	-0.003	58.152	0.002	0.002	0.000	0.000	0.000	0.000
213	A	1291	PRO	0	-0.017	0.000	60.100	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1292	LEU	0	0.007	-0.001	62.988	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1293	VAL	0	-0.009	-0.004	65.820	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1294	ARG	1	0.851	0.912	68.414	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	1295	GLU	-1	-0.917	-0.958	71.035	0.034	0.034	0.000	0.000	0.000	0.000
218	A	1296	VAL	0	-0.028	-0.012	74.283	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1297	GLY	0	0.036	0.026	77.956	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1298	ARG	1	0.928	0.969	76.011	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	1299	THR	0	-0.002	-0.016	77.013	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1300	LYS	1	0.883	0.944	77.173	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	1301	LEU	0	0.000	0.011	69.683	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1302	GLU	-1	-0.817	-0.888	72.979	0.028	0.028	0.000	0.000	0.000	0.000
225	A	1303	VAL	0	0.002	-0.004	66.857	0.002	0.002	0.000	0.000	0.000	0.000
226	A	1304	LYS	1	0.919	0.973	67.731	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	1305	VAL	0	0.013	0.009	61.700	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1306	VAL	0	-0.017	-0.014	62.976	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1307	ILE	0	-0.028	-0.007	58.128	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1308	LYS	1	0.887	0.926	58.078	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	1309	SER	0	-0.038	-0.038	55.512	0.002	0.002	0.000	0.000	0.000	0.000
232	A	1310	ASN	0	-0.032	-0.016	51.107	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	1311	PHE	0	0.042	0.016	50.206	0.002	0.002	0.000	0.000	0.000	0.000
234	A	1312	LYS	1	1.012	0.997	47.791	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	1313	PRO	0	0.038	0.018	52.768	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1314	SER	0	0.001	-0.002	52.544	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1315	LEU	0	-0.018	0.011	48.694	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	1316	LEU	0	-0.010	-0.019	52.682	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1317	ALA	0	0.017	0.034	51.943	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1318	GLN	0	-0.013	-0.040	50.783	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	1319	LYS	1	0.817	0.895	49.761	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	1320	ILE	0	0.026	0.026	53.636	0.002	0.002	0.000	0.000	0.000	0.000
243	A	1321	GLU	-1	-0.837	-0.913	55.483	0.030	0.030	0.000	0.000	0.000	0.000
244	A	1322	VAL	0	-0.004	0.003	56.198	0.002	0.002	0.000	0.000	0.000	0.000
245	A	1323	ARG	1	0.868	0.928	56.623	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	1324	ILE	0	0.035	0.014	59.571	0.002	0.002	0.000	0.000	0.000	0.000
247	A	1325	PRO	0	0.015	0.026	60.489	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	1326	THR	0	-0.024	-0.010	63.140	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1327	PRO	0	0.019	0.010	66.413	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1328	LEU	0	0.048	0.032	65.872	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1329	ASN	0	-0.032	0.002	69.251	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1330	THR	0	-0.001	-0.020	70.166	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1331	SER	0	-0.015	-0.011	72.909	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1332	GLY	0	0.016	0.004	75.777	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1333	VAL	0	-0.050	-0.009	70.370	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1334	GLN	0	0.048	0.032	73.791	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1335	VAL	0	-0.047	-0.017	69.235	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1336	ILE	0	0.036	0.020	71.135	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	1337	CYS	0	0.003	-0.013	67.383	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1338	MET	0	0.044	0.039	69.235	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1339	LYS	1	0.922	0.949	64.267	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	1340	GLY	0	0.002	0.015	64.147	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1341	LYS	1	0.954	0.966	64.593	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	1342	ALA	0	0.047	0.025	64.754	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1343	LYS	1	0.957	0.998	65.882	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	1344	TYR	0	0.086	0.019	66.443	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1345	LYS	1	0.846	0.925	63.981	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	1346	ALA	0	0.124	0.048	65.780	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1347	SER	0	-0.043	-0.018	65.146	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1348	GLU	-1	-0.830	-0.900	61.124	0.029	0.029	0.000	0.000	0.000	0.000
271	A	1349	ASN	0	-0.072	-0.026	62.872	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1350	ALA	0	0.062	0.025	62.210	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1351	ILE	0	-0.037	-0.012	64.202	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1352	VAL	0	-0.039	-0.010	60.432	0.001	0.001	0.000	0.000	0.000	0.000
275	A	1353	TRP	0	0.001	-0.026	61.583	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1354	LYS	1	0.878	0.929	58.595	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	1355	ILE	0	-0.014	-0.013	59.558	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	1356	LYS	1	0.946	0.966	58.692	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	1357	ARG	1	0.997	0.995	56.583	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	1358	MET	0	-0.070	-0.017	56.662	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1359	ALA	0	0.004	0.006	56.169	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1360	GLY	0	0.081	0.055	55.239	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1361	MET	0	-0.044	-0.022	55.532	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1362	LYS	1	0.970	0.987	57.862	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	1363	GLU	-1	-0.857	-0.895	59.820	0.038	0.038	0.000	0.000	0.000	0.000
286	A	1364	SER	0	-0.051	-0.030	61.560	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	1365	GLN	0	0.014	-0.004	63.731	0.002	0.002	0.000	0.000	0.000	0.000
288	A	1366	ILE	0	-0.022	0.003	64.438	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1367	SER	0	-0.033	-0.036	67.310	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1368	ALA	0	0.007	-0.009	69.899	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	1369	GLU	-1	-0.854	-0.903	71.692	0.025	0.025	0.000	0.000	0.000	0.000
292	A	1370	ILE	0	-0.045	-0.043	68.978	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1371	GLU	-1	-0.775	-0.881	73.639	0.024	0.024	0.000	0.000	0.000	0.000
294	A	1372	LEU	0	-0.098	-0.043	72.309	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1373	LEU	0	0.052	0.025	76.331	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1374	PRO	0	0.011	-0.017	77.137	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1375	THR	0	-0.040	-0.049	73.959	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1376	ASN	0	0.001	0.020	76.451	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1377	ASP	-1	-0.899	-0.938	73.369	0.031	0.031	0.000	0.000	0.000	0.000
300	A	1378	LYS	1	0.827	0.925	69.699	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	1379	LYS	1	1.018	0.997	66.107	-0.031	-0.031	0.000	0.000	0.000	0.000
302	A	1380	LYS	1	1.021	1.014	63.637	-0.044	-0.044	0.000	0.000	0.000	0.000
303	A	1381	TRP	0	-0.008	-0.033	63.196	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1382	ALA	0	0.001	0.003	61.138	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1383	ARG	1	0.975	0.981	61.540	-0.044	-0.044	0.000	0.000	0.000	0.000
306	A	1384	PRO	0	0.037	0.031	58.568	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1385	PRO	0	-0.019	-0.018	54.876	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	1386	ILE	0	-0.010	0.007	57.516	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1387	SER	0	0.024	0.027	53.621	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1388	MET	0	-0.016	-0.020	53.255	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	1389	ASN	0	0.000	0.009	50.160	0.004	0.004	0.000	0.000	0.000	0.000
312	A	1390	PHE	0	0.002	-0.032	48.187	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	1391	GLU	-1	-0.799	-0.873	47.407	0.033	0.033	0.000	0.000	0.000	0.000
314	A	1392	VAL	0	-0.013	-0.005	46.352	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	1393	PRO	0	0.006	0.016	46.357	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1394	PHE	0	-0.067	-0.056	44.164	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1395	ALA	0	0.044	0.027	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1396	PRO	0	-0.033	-0.017	41.759	0.002	0.002	0.000	0.000	0.000	0.000
319	A	1397	SER	0	0.020	-0.028	38.123	0.002	0.002	0.000	0.000	0.000	0.000
320	A	1398	GLY	0	0.008	0.011	39.982	0.003	0.003	0.000	0.000	0.000	0.000
321	A	1399	LEU	0	0.004	0.006	33.246	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	1400	LYS	1	0.849	0.900	37.174	-0.071	-0.071	0.000	0.000	0.000	0.000
323	A	1401	VAL	0	0.033	0.011	34.242	0.006	0.006	0.000	0.000	0.000	0.000
324	A	1402	ARG	1	0.899	0.943	34.504	-0.076	-0.076	0.000	0.000	0.000	0.000
325	A	1403	TYR	0	0.005	0.000	29.518	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	1404	LEU	0	0.012	0.004	29.196	0.009	0.009	0.000	0.000	0.000	0.000
327	A	1405	LYS	1	0.849	0.954	29.165	-0.070	-0.070	0.000	0.000	0.000	0.000
328	A	1406	VAL	0	0.015	-0.011	29.093	0.004	0.004	0.000	0.000	0.000	0.000
329	A	1407	PHE	0	0.046	0.011	25.856	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	1408	GLU	-1	-0.800	-0.905	26.968	-0.112	-0.112	0.000	0.000	0.000	0.000
331	A	1409	PRO	0	-0.030	0.006	23.733	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	1410	LYS	1	0.924	0.969	26.344	0.164	0.164	0.000	0.000	0.000	0.000
333	A	1411	LEU	0	-0.060	-0.034	27.898	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1412	ASN	0	0.013	-0.014	30.925	0.001	0.001	0.000	0.000	0.000	0.000
335	A	1413	TYR	0	-0.063	-0.021	30.639	0.007	0.007	0.000	0.000	0.000	0.000
336	A	1414	SER	0	-0.003	-0.009	32.083	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1415	ASP	-1	-0.746	-0.875	32.516	0.012	0.012	0.000	0.000	0.000	0.000
338	A	1416	HIS	0	-0.030	-0.012	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	1417	ASP	-1	-0.805	-0.905	36.457	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	1418	VAL	0	-0.087	-0.042	33.618	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1419	ILE	0	-0.001	0.008	37.103	0.005	0.005	0.000	0.000	0.000	0.000
342	A	1420	LYS	1	0.790	0.867	33.887	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	1421	TRP	0	-0.004	0.012	38.357	0.005	0.005	0.000	0.000	0.000	0.000
344	A	1422	VAL	0	-0.012	-0.009	37.604	0.003	0.003	0.000	0.000	0.000	0.000
345	A	1423	ARG	1	0.863	0.893	39.729	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	1424	TYR	0	-0.011	0.009	38.439	0.005	0.005	0.000	0.000	0.000	0.000
347	A	1425	ILE	0	-0.004	-0.012	41.471	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	1426	GLY	0	0.031	0.030	42.609	0.003	0.003	0.000	0.000	0.000	0.000
349	A	1427	ARG	1	0.903	0.966	39.313	-0.063	-0.063	0.000	0.000	0.000	0.000
350	A	1428	SER	0	0.005	-0.001	45.182	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1429	GLY	0	0.032	0.021	45.356	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	1430	ILE	0	0.000	0.001	44.946	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	1431	TYR	0	-0.012	-0.023	47.923	0.004	0.004	0.000	0.000	0.000	0.000
354	A	1432	GLU	-1	-0.908	-0.968	50.074	0.051	0.051	0.000	0.000	0.000	0.000
355	A	1433	THR	0	-0.054	-0.014	52.845	0.002	0.002	0.000	0.000	0.000	0.000
356	A	1434	ARG	1	0.975	0.977	53.504	-0.065	-0.065	0.000	0.000	0.000	0.000
357	A	1435	CYS	0	-0.020	-0.008	57.409	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:421:MET)