FMO DATABASE

FMODB ID: 3J92L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5221439.85335
FMO2-HF: Nuclear repulsion	5078117.426878
FMO2-HF: Total energy	-143322.426472
FMO2-MP2: Total energy	-143734.560469

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.
-0.853	3.505	1.25	-1.761	-3.847	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 : 0.052 / q_NPA : 0.026

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	0.015	0.012	3.876	0.067	2.063	-0.008	-1.005	-0.984	0.006
4	A	424	ALA	0	0.018	0.009	6.372	0.691	0.691	0.000	0.000	0.000	0.000
5	A	425	SER	0	-0.067	-0.040	3.448	0.176	0.449	0.008	-0.050	-0.231	0.000
6	A	426	VAL	0	0.048	0.016	2.528	-0.032	0.811	0.821	-0.361	-1.302	0.000
7	A	427	THR	0	0.003	-0.024	4.803	-0.096	-0.009	-0.001	-0.010	-0.077	0.000
8	A	428	LYS	1	0.832	0.910	7.761	-0.214	-0.214	0.000	0.000	0.000	0.000
9	A	429	ALA	0	-0.007	0.008	7.048	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	430	MET	0	-0.037	-0.004	8.875	-0.234	-0.234	0.000	0.000	0.000	0.000
11	A	431	ALA	0	-0.041	-0.024	11.421	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	432	ALA	0	0.007	0.019	12.558	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	433	PRO	0	-0.048	-0.012	14.355	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	434	GLU	-1	-0.876	-0.958	15.763	0.466	0.466	0.000	0.000	0.000	0.000
15	A	435	SER	0	-0.045	-0.011	12.043	0.013	0.013	0.000	0.000	0.000	0.000
16	A	436	GLY	0	0.046	0.014	13.124	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	437	LEU	0	-0.059	-0.018	13.744	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	438	GLU	-1	-0.768	-0.859	15.449	0.068	0.068	0.000	0.000	0.000	0.000
19	A	439	VAL	0	0.007	0.003	17.326	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	440	ARG	1	0.823	0.902	20.541	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	441	ASP	-1	-0.768	-0.873	24.135	0.045	0.045	0.000	0.000	0.000	0.000
22	A	442	ARG	1	0.797	0.900	23.048	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	443	MET	0	0.000	0.007	28.176	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	444	TRP	0	0.008	-0.008	30.452	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	445	LEU	0	0.028	0.014	32.564	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	446	LYS	1	0.931	0.952	35.633	0.032	0.032	0.000	0.000	0.000	0.000
27	A	447	ILE	0	0.026	0.040	31.102	0.006	0.006	0.000	0.000	0.000	0.000
28	A	448	THR	0	-0.025	-0.028	30.110	0.003	0.003	0.000	0.000	0.000	0.000
29	A	449	ILE	0	-0.012	0.009	24.982	0.002	0.002	0.000	0.000	0.000	0.000
30	A	450	PRO	0	0.002	0.000	25.271	0.010	0.010	0.000	0.000	0.000	0.000
31	A	451	ASN	0	0.005	-0.018	20.833	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	452	ALA	0	0.016	0.016	20.856	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	453	PHE	0	0.060	0.024	16.395	0.021	0.021	0.000	0.000	0.000	0.000
34	A	454	LEU	0	-0.045	-0.023	20.529	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	455	GLY	0	0.020	-0.011	18.115	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	456	SER	0	-0.029	-0.028	17.155	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	457	ASP	-1	-0.782	-0.891	16.734	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	458	VAL	0	-0.030	-0.011	12.837	0.021	0.021	0.000	0.000	0.000	0.000
39	A	459	VAL	0	-0.004	-0.009	12.368	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	460	ASP	-1	-0.778	-0.873	12.487	-0.197	-0.197	0.000	0.000	0.000	0.000
41	A	461	TRP	0	-0.011	0.000	7.441	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	462	LEU	0	-0.027	-0.014	7.293	0.058	0.058	0.000	0.000	0.000	0.000
43	A	463	TYR	0	-0.014	-0.038	7.615	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	464	HIS	0	-0.049	-0.006	9.409	0.023	0.023	0.000	0.000	0.000	0.000
45	A	465	HIS	0	-0.081	-0.035	7.751	0.118	0.118	0.000	0.000	0.000	0.000
46	A	466	VAL	0	-0.080	-0.030	2.725	-0.136	0.394	0.417	-0.122	-0.824	-0.001
47	A	467	GLU	-1	-0.839	-0.923	3.786	-1.010	-0.817	0.001	-0.050	-0.144	0.000
48	A	468	GLY	0	-0.031	-0.013	3.672	-1.634	-1.302	0.013	-0.150	-0.195	-0.001
49	A	469	PHE	0	-0.060	-0.046	5.576	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	470	PRO	0	0.002	0.005	9.208	0.165	0.165	0.000	0.000	0.000	0.000
51	A	471	GLU	-1	-0.759	-0.866	12.578	-0.287	-0.287	0.000	0.000	0.000	0.000
52	A	472	ARG	1	0.836	0.900	13.353	0.143	0.143	0.000	0.000	0.000	0.000
53	A	473	ARG	1	0.760	0.843	14.480	0.445	0.445	0.000	0.000	0.000	0.000
54	A	474	GLU	-1	-0.846	-0.904	11.679	-0.698	-0.698	0.000	0.000	0.000	0.000
55	A	475	ALA	0	0.038	0.020	10.130	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	476	ARG	1	0.795	0.881	11.141	0.350	0.350	0.000	0.000	0.000	0.000
57	A	477	LYS	1	0.915	0.962	13.264	0.801	0.801	0.000	0.000	0.000	0.000
58	A	478	TYR	0	0.064	0.026	4.447	0.496	0.600	-0.001	-0.013	-0.090	0.000
59	A	479	ALA	0	0.042	0.023	10.822	0.003	0.003	0.000	0.000	0.000	0.000
60	A	480	SER	0	-0.036	-0.025	12.600	0.090	0.090	0.000	0.000	0.000	0.000
61	A	481	GLY	0	-0.044	-0.016	12.227	0.053	0.053	0.000	0.000	0.000	0.000
62	A	482	LEU	0	0.023	-0.003	8.335	0.011	0.011	0.000	0.000	0.000	0.000
63	A	483	LEU	0	-0.037	-0.001	12.321	0.089	0.089	0.000	0.000	0.000	0.000
64	A	484	LYS	1	0.908	0.954	15.862	0.623	0.623	0.000	0.000	0.000	0.000
65	A	485	ALA	0	-0.012	-0.006	12.621	0.024	0.024	0.000	0.000	0.000	0.000
66	A	486	GLY	0	-0.020	-0.001	14.561	0.031	0.031	0.000	0.000	0.000	0.000
67	A	487	LEU	0	-0.025	-0.016	9.456	0.060	0.060	0.000	0.000	0.000	0.000
68	A	488	ILE	0	0.008	0.013	12.835	0.108	0.108	0.000	0.000	0.000	0.000
69	A	489	ARG	1	0.842	0.897	15.462	0.066	0.066	0.000	0.000	0.000	0.000
70	A	490	HIS	0	0.018	-0.014	19.266	0.039	0.039	0.000	0.000	0.000	0.000
71	A	491	THR	0	-0.033	-0.039	22.092	0.016	0.016	0.000	0.000	0.000	0.000
72	A	492	VAL	0	0.028	0.008	24.816	0.012	0.012	0.000	0.000	0.000	0.000
73	A	493	ASN	0	-0.010	-0.014	26.347	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	494	LYS	1	0.887	0.945	24.693	0.194	0.194	0.000	0.000	0.000	0.000
75	A	495	ILE	0	0.014	0.011	22.780	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	496	THR	0	0.008	0.002	22.162	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	497	PHE	0	0.044	0.034	16.293	0.019	0.019	0.000	0.000	0.000	0.000
78	A	498	SER	0	0.010	-0.014	20.310	0.007	0.007	0.000	0.000	0.000	0.000
79	A	499	GLU	-1	-0.697	-0.839	18.363	-0.282	-0.282	0.000	0.000	0.000	0.000
80	A	500	GLN	0	-0.002	0.019	20.955	0.012	0.012	0.000	0.000	0.000	0.000
81	A	501	CYS	0	-0.001	0.030	23.187	0.007	0.007	0.000	0.000	0.000	0.000
82	A	502	TYR	0	0.050	0.023	22.420	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	503	TYR	0	-0.058	-0.014	18.826	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	504	VAL	0	0.054	0.035	19.563	0.033	0.033	0.000	0.000	0.000	0.000
85	A	505	PHE	0	0.065	0.028	12.794	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	506	GLY	0	0.050	0.035	15.367	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	507	ASP	-1	-0.808	-0.894	16.705	0.009	0.009	0.000	0.000	0.000	0.000
88	A	508	LEU	0	-0.040	-0.015	11.310	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	509	SER	0	-0.045	-0.047	12.695	0.070	0.070	0.000	0.000	0.000	0.000
90	A	510	GLY	0	0.020	0.029	14.410	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	511	GLY	0	0.047	0.039	16.405	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	512	PRO	0	-0.014	-0.015	19.359	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	513	ARG	1	0.859	0.900	16.871	0.212	0.212	0.000	0.000	0.000	0.000
94	A	514	PRO	0	0.015	0.013	23.229	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	515	TYR	0	0.019	0.006	26.794	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	516	SER	0	0.006	0.007	28.594	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	1153	PRO	0	-0.024	-0.010	27.427	0.011	0.011	0.000	0.000	0.000	0.000
98	A	1154	GLN	0	-0.001	0.001	30.779	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	1155	PRO	0	0.029	0.023	33.031	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1156	PRO	0	0.006	0.001	36.407	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	1157	PRO	0	-0.006	0.007	37.416	0.005	0.005	0.000	0.000	0.000	0.000
102	A	1158	TYR	0	0.022	-0.006	39.176	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1159	HIS	1	0.837	0.904	41.462	0.045	0.045	0.000	0.000	0.000	0.000
104	A	1160	GLU	-1	-0.877	-0.915	44.071	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	1161	LEU	0	-0.050	-0.025	46.263	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	1162	GLU	-1	-0.877	-0.943	49.320	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	1163	PHE	0	-0.046	-0.032	51.848	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1164	GLY	0	-0.007	0.004	54.597	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1165	GLY	0	0.012	0.005	51.637	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1166	SER	0	-0.080	-0.050	45.651	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	1167	GLY	0	0.088	0.064	46.102	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1168	GLY	0	0.013	0.002	42.488	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1169	SER	0	-0.004	-0.004	37.829	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1170	ARG	1	0.797	0.883	38.492	0.022	0.022	0.000	0.000	0.000	0.000
115	A	1171	ASN	0	0.028	0.024	34.499	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	1172	GLU	-1	-0.794	-0.871	36.138	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	1173	LEU	0	-0.015	-0.005	32.264	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1174	PHE	0	-0.001	-0.004	35.598	0.002	0.002	0.000	0.000	0.000	0.000
119	A	1175	LEU	0	-0.005	0.005	32.204	0.003	0.003	0.000	0.000	0.000	0.000
120	A	1176	ASP	-1	-0.781	-0.873	35.886	0.029	0.029	0.000	0.000	0.000	0.000
121	A	1177	VAL	0	0.012	0.011	35.751	0.005	0.005	0.000	0.000	0.000	0.000
122	A	1178	LEU	0	-0.023	-0.011	37.151	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1179	GLU	-1	-0.722	-0.800	37.951	0.086	0.086	0.000	0.000	0.000	0.000
124	A	1180	SER	0	-0.046	-0.029	39.847	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	1181	VAL	0	0.002	0.012	41.658	0.005	0.005	0.000	0.000	0.000	0.000
126	A	1182	ASN	0	-0.031	-0.013	42.377	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	1183	LEU	0	-0.006	-0.013	45.648	0.003	0.003	0.000	0.000	0.000	0.000
128	A	1184	LEU	0	0.032	0.031	48.422	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	1185	MET	0	-0.031	0.011	50.959	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1186	SER	0	0.001	-0.007	53.515	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1187	PRO	0	0.024	0.005	56.677	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1188	GLN	0	0.063	0.015	59.812	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1189	GLY	0	0.001	-0.003	56.616	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1190	GLN	0	0.016	0.022	54.139	0.002	0.002	0.000	0.000	0.000	0.000
135	A	1191	VAL	0	0.024	0.003	48.039	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	1192	LEU	0	-0.034	-0.010	50.159	0.002	0.002	0.000	0.000	0.000	0.000
137	A	1193	SER	0	-0.015	-0.004	45.920	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1194	ALA	0	0.050	0.006	44.922	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	1195	HIS	0	-0.014	-0.007	39.810	0.004	0.004	0.000	0.000	0.000	0.000
140	A	1196	VAL	0	-0.038	-0.010	38.727	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	1197	SER	0	0.018	0.009	36.892	0.009	0.009	0.000	0.000	0.000	0.000
142	A	1198	GLY	0	-0.002	-0.010	35.589	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	1199	ARG	1	0.893	0.940	32.897	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	1200	VAL	0	-0.017	0.003	31.265	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	1201	VAL	0	-0.030	-0.019	31.507	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1202	MET	0	0.012	0.009	29.626	0.003	0.003	0.000	0.000	0.000	0.000
147	A	1203	LYS	1	0.811	0.902	32.567	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	1204	SER	0	0.012	0.008	29.721	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1205	TYR	0	0.039	0.008	32.503	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1206	LEU	0	-0.003	0.013	30.157	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1207	SER	0	0.018	0.001	30.734	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	1208	GLY	0	-0.017	0.002	28.310	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	1209	MET	0	-0.039	-0.024	22.087	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	1210	PRO	0	0.055	0.042	23.899	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1211	GLU	-1	-0.775	-0.850	20.789	0.008	0.008	0.000	0.000	0.000	0.000
156	A	1212	CYS	0	-0.072	-0.026	23.950	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	1213	LYS	1	0.820	0.904	24.306	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	1214	PHE	0	0.014	0.005	26.348	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	1215	GLY	0	0.068	0.031	27.937	0.015	0.015	0.000	0.000	0.000	0.000
160	A	1216	MET	0	-0.057	-0.012	29.318	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	1217	ASN	0	-0.053	-0.032	33.393	0.003	0.003	0.000	0.000	0.000	0.000
162	A	1218	ASP	-1	-0.848	-0.923	31.214	0.139	0.139	0.000	0.000	0.000	0.000
163	A	1241	ILE	0	-0.027	-0.007	35.270	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	1242	ALA	0	0.016	0.003	34.763	0.007	0.007	0.000	0.000	0.000	0.000
165	A	1243	ILE	0	-0.027	-0.001	30.722	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	1244	ASP	-1	-0.836	-0.894	32.341	0.144	0.144	0.000	0.000	0.000	0.000
167	A	1245	ASP	-1	-0.907	-0.958	29.343	0.176	0.176	0.000	0.000	0.000	0.000
168	A	1246	CYS	0	-0.018	-0.036	26.952	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	1247	THR	0	0.017	0.018	24.932	0.017	0.017	0.000	0.000	0.000	0.000
170	A	1248	PHE	0	0.015	-0.014	22.457	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	1249	HIS	0	0.038	0.025	23.411	0.011	0.011	0.000	0.000	0.000	0.000
172	A	1250	GLN	0	-0.006	-0.015	19.266	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	1251	CYS	0	-0.032	0.004	18.587	0.015	0.015	0.000	0.000	0.000	0.000
174	A	1252	VAL	0	-0.068	-0.027	19.815	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	1253	ARG	1	0.812	0.877	15.421	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	1254	LEU	0	0.012	0.012	14.444	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	1255	SER	0	0.010	-0.006	17.237	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	1256	LYS	1	0.859	0.919	20.501	-0.300	-0.300	0.000	0.000	0.000	0.000
179	A	1257	PHE	0	0.038	-0.002	22.339	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	1258	ASP	-1	-0.768	-0.869	25.711	0.232	0.232	0.000	0.000	0.000	0.000
181	A	1259	SER	0	-0.004	-0.001	24.598	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	1260	GLU	-1	-0.845	-0.899	24.202	0.115	0.115	0.000	0.000	0.000	0.000
183	A	1261	ARG	1	0.817	0.914	26.683	-0.162	-0.162	0.000	0.000	0.000	0.000
184	A	1262	SER	0	-0.097	-0.072	26.385	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	1263	ILE	0	0.039	0.017	23.333	0.021	0.021	0.000	0.000	0.000	0.000
186	A	1264	SER	0	-0.008	-0.007	20.604	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	1265	PHE	0	0.028	-0.007	20.701	0.022	0.022	0.000	0.000	0.000	0.000
188	A	1266	ILE	0	0.020	0.026	19.702	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	1267	PRO	0	-0.037	-0.017	22.427	0.008	0.008	0.000	0.000	0.000	0.000
190	A	1268	PRO	0	0.000	-0.014	24.351	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	1269	ASP	-1	-0.883	-0.950	26.506	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	1270	GLY	0	0.026	0.022	29.941	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1271	GLU	-1	-0.884	-0.942	32.304	0.027	0.027	0.000	0.000	0.000	0.000
194	A	1272	PHE	0	-0.009	-0.005	26.754	0.003	0.003	0.000	0.000	0.000	0.000
195	A	1273	GLU	-1	-0.789	-0.857	29.668	0.091	0.091	0.000	0.000	0.000	0.000
196	A	1274	LEU	0	0.020	0.022	25.871	0.005	0.005	0.000	0.000	0.000	0.000
197	A	1275	MET	0	0.017	0.010	26.366	0.013	0.013	0.000	0.000	0.000	0.000
198	A	1276	ARG	1	0.828	0.880	28.342	-0.118	-0.118	0.000	0.000	0.000	0.000
199	A	1277	TYR	0	-0.014	-0.037	29.378	0.012	0.012	0.000	0.000	0.000	0.000
200	A	1278	ARG	1	0.914	0.972	31.802	-0.140	-0.140	0.000	0.000	0.000	0.000
201	A	1279	THR	0	0.016	-0.007	34.118	0.005	0.005	0.000	0.000	0.000	0.000
202	A	1280	THR	0	-0.064	-0.070	36.829	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	1281	LYS	1	0.941	0.979	36.503	-0.144	-0.144	0.000	0.000	0.000	0.000
204	A	1282	ASP	-1	-0.878	-0.945	40.506	0.098	0.098	0.000	0.000	0.000	0.000
205	A	1283	ILE	0	-0.066	-0.005	41.231	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	1284	ILE	0	-0.008	-0.004	43.619	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	1285	LEU	0	0.009	-0.002	46.268	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	1286	PRO	0	-0.037	-0.006	47.636	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	1287	PHE	0	0.006	-0.015	50.384	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	1288	ARG	1	0.897	0.955	53.330	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	1289	VAL	0	0.048	0.015	55.839	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	1290	ILE	0	-0.001	-0.001	58.421	0.002	0.002	0.000	0.000	0.000	0.000
213	A	1291	PRO	0	-0.003	0.007	60.231	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1292	LEU	0	0.014	0.004	63.195	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1293	VAL	0	-0.015	-0.014	66.276	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1294	ARG	1	0.817	0.874	68.945	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	1295	GLU	-1	-0.927	-0.954	71.718	0.033	0.033	0.000	0.000	0.000	0.000
218	A	1296	VAL	0	-0.011	-0.013	74.632	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1297	GLY	0	0.038	0.025	78.388	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1298	ARG	1	0.899	0.939	76.123	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	1299	THR	0	0.015	0.012	77.610	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1300	LYS	1	0.858	0.930	77.486	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	1301	LEU	0	-0.012	0.000	69.905	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1302	GLU	-1	-0.770	-0.841	73.322	0.028	0.028	0.000	0.000	0.000	0.000
225	A	1303	VAL	0	-0.014	-0.022	67.027	0.002	0.002	0.000	0.000	0.000	0.000
226	A	1304	LYS	1	0.893	0.953	67.621	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	1305	VAL	0	0.013	0.016	62.039	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1306	VAL	0	-0.020	-0.012	62.925	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1307	ILE	0	-0.026	-0.017	58.670	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1308	LYS	1	0.870	0.913	58.367	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	1309	SER	0	-0.026	-0.023	55.346	0.002	0.002	0.000	0.000	0.000	0.000
232	A	1310	ASN	0	-0.043	-0.022	51.026	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	1311	PHE	0	0.027	0.015	50.227	0.003	0.003	0.000	0.000	0.000	0.000
234	A	1312	LYS	1	1.030	0.999	48.218	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	1313	PRO	0	0.025	0.012	52.813	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1314	SER	0	-0.001	0.004	52.694	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1315	LEU	0	-0.009	0.014	48.758	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1316	LEU	0	-0.009	-0.022	52.736	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1317	ALA	0	0.036	0.042	52.014	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1318	GLN	0	-0.029	-0.053	50.425	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	1319	LYS	1	0.804	0.878	49.589	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	1320	ILE	0	0.003	0.019	54.337	0.001	0.001	0.000	0.000	0.000	0.000
243	A	1321	GLU	-1	-0.836	-0.906	55.828	0.031	0.031	0.000	0.000	0.000	0.000
244	A	1322	VAL	0	-0.010	-0.001	56.610	0.002	0.002	0.000	0.000	0.000	0.000
245	A	1323	ARG	1	0.841	0.897	57.057	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	1324	ILE	0	0.021	0.007	59.864	0.002	0.002	0.000	0.000	0.000	0.000
247	A	1325	PRO	0	0.026	0.025	61.032	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	1326	THR	0	-0.026	-0.023	63.680	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1327	PRO	0	0.005	0.003	67.099	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1328	LEU	0	0.059	0.032	66.370	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1329	ASN	0	-0.036	-0.011	69.883	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1330	THR	0	-0.010	-0.017	70.995	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1331	SER	0	-0.044	-0.021	73.543	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1332	GLY	0	0.035	0.017	75.892	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1333	VAL	0	-0.057	-0.030	70.638	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1334	GLN	0	0.050	0.050	74.023	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1335	VAL	0	-0.043	-0.036	69.776	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1336	ILE	0	0.042	0.025	71.517	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	1337	CYS	0	0.008	-0.002	67.291	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1338	MET	0	0.045	0.041	69.374	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1339	LYS	1	0.894	0.922	64.814	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	1340	GLY	0	0.045	0.037	64.205	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1341	LYS	1	0.921	0.956	64.824	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	1342	ALA	0	0.046	0.021	65.116	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1343	LYS	1	0.934	0.971	66.587	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	1344	TYR	0	0.071	0.028	66.892	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1345	LYS	1	0.846	0.917	64.006	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	1346	ALA	0	0.096	0.037	66.474	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1347	SER	0	-0.044	-0.029	65.651	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1348	GLU	-1	-0.825	-0.880	61.567	0.031	0.031	0.000	0.000	0.000	0.000
271	A	1349	ASN	0	-0.021	0.001	63.543	0.002	0.002	0.000	0.000	0.000	0.000
272	A	1350	ALA	0	0.043	0.029	62.737	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1351	ILE	0	-0.017	-0.008	64.749	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1352	VAL	0	-0.020	0.001	61.024	0.002	0.002	0.000	0.000	0.000	0.000
275	A	1353	TRP	0	-0.002	-0.023	62.024	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1354	LYS	1	0.896	0.936	58.676	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	1355	ILE	0	0.005	-0.011	59.622	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	1356	LYS	1	0.931	0.966	58.632	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	1357	ARG	1	1.000	0.992	56.394	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	1358	MET	0	-0.061	-0.017	56.743	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1359	ALA	0	0.013	0.008	56.160	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1360	GLY	0	0.055	0.044	54.967	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1361	MET	0	-0.040	-0.022	55.212	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1362	LYS	1	0.964	0.994	57.657	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	1363	GLU	-1	-0.816	-0.890	59.771	0.037	0.037	0.000	0.000	0.000	0.000
286	A	1364	SER	0	-0.056	-0.028	61.917	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	1365	GLN	0	0.057	0.026	63.810	0.002	0.002	0.000	0.000	0.000	0.000
288	A	1366	ILE	0	-0.030	0.007	64.814	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1367	SER	0	-0.049	-0.046	67.382	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1368	ALA	0	-0.009	-0.009	70.204	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	1369	GLU	-1	-0.828	-0.898	71.991	0.025	0.025	0.000	0.000	0.000	0.000
292	A	1370	ILE	0	-0.034	-0.022	69.293	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1371	GLU	-1	-0.736	-0.852	73.936	0.024	0.024	0.000	0.000	0.000	0.000
294	A	1372	LEU	0	-0.099	-0.053	72.815	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1373	LEU	0	0.070	0.029	76.821	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1374	PRO	0	0.027	0.007	77.564	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1375	THR	0	-0.036	-0.030	74.595	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1376	ASN	0	0.003	0.004	76.767	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1377	ASP	-1	-0.828	-0.901	73.053	0.033	0.033	0.000	0.000	0.000	0.000
300	A	1378	LYS	1	0.875	0.945	70.184	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	1379	LYS	1	0.892	0.941	66.886	-0.032	-0.032	0.000	0.000	0.000	0.000
302	A	1380	LYS	1	0.986	0.992	64.504	-0.045	-0.045	0.000	0.000	0.000	0.000
303	A	1381	TRP	0	0.008	-0.001	63.365	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1382	ALA	0	0.009	0.002	61.822	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1383	ARG	1	0.946	0.966	62.404	-0.044	-0.044	0.000	0.000	0.000	0.000
306	A	1384	PRO	0	0.042	0.024	58.996	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1385	PRO	0	-0.030	-0.022	55.111	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	1386	ILE	0	-0.012	0.014	57.929	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	1387	SER	0	0.022	0.024	54.233	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1388	MET	0	-0.021	-0.021	53.739	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	1389	ASN	0	0.003	0.007	50.879	0.004	0.004	0.000	0.000	0.000	0.000
312	A	1390	PHE	0	-0.001	-0.019	48.140	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	1391	GLU	-1	-0.776	-0.855	47.347	0.035	0.035	0.000	0.000	0.000	0.000
314	A	1392	VAL	0	0.005	0.001	46.477	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	1393	PRO	0	0.004	0.018	46.357	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1394	PHE	0	-0.057	-0.052	43.951	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1395	ALA	0	0.052	0.036	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1396	PRO	0	-0.021	-0.029	41.756	0.001	0.001	0.000	0.000	0.000	0.000
319	A	1397	SER	0	-0.008	-0.037	38.090	0.001	0.001	0.000	0.000	0.000	0.000
320	A	1398	GLY	0	0.027	0.025	39.657	0.003	0.003	0.000	0.000	0.000	0.000
321	A	1399	LEU	0	0.004	0.012	33.273	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	1400	LYS	1	0.842	0.899	37.190	-0.070	-0.070	0.000	0.000	0.000	0.000
323	A	1401	VAL	0	0.044	0.026	34.047	0.005	0.005	0.000	0.000	0.000	0.000
324	A	1402	ARG	1	0.876	0.935	34.436	-0.066	-0.066	0.000	0.000	0.000	0.000
325	A	1403	TYR	0	0.004	-0.003	28.863	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	1404	LEU	0	0.012	0.006	28.947	0.009	0.009	0.000	0.000	0.000	0.000
327	A	1405	LYS	1	0.854	0.951	28.748	-0.060	-0.060	0.000	0.000	0.000	0.000
328	A	1406	VAL	0	0.009	-0.019	28.658	0.005	0.005	0.000	0.000	0.000	0.000
329	A	1407	PHE	0	0.029	0.004	25.802	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	1408	GLU	-1	-0.820	-0.901	26.422	-0.111	-0.111	0.000	0.000	0.000	0.000
331	A	1409	PRO	0	0.016	0.019	23.389	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	1410	LYS	1	0.894	0.951	25.835	0.156	0.156	0.000	0.000	0.000	0.000
333	A	1411	LEU	0	-0.049	-0.023	27.421	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	1412	ASN	0	-0.024	-0.027	30.830	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1413	TYR	0	-0.028	-0.005	30.560	0.008	0.008	0.000	0.000	0.000	0.000
336	A	1414	SER	0	-0.046	-0.048	31.403	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1415	ASP	-1	-0.788	-0.913	31.995	0.009	0.009	0.000	0.000	0.000	0.000
338	A	1416	HIS	0	-0.036	-0.016	34.444	0.003	0.003	0.000	0.000	0.000	0.000
339	A	1417	ASP	-1	-0.831	-0.891	35.928	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	1418	VAL	0	-0.044	-0.013	33.375	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	1419	ILE	0	0.031	0.020	36.807	0.006	0.006	0.000	0.000	0.000	0.000
342	A	1420	LYS	1	0.818	0.892	33.777	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	1421	TRP	0	-0.031	-0.006	38.284	0.004	0.004	0.000	0.000	0.000	0.000
344	A	1422	VAL	0	-0.005	-0.015	37.402	0.003	0.003	0.000	0.000	0.000	0.000
345	A	1423	ARG	1	0.825	0.887	39.614	-0.028	-0.028	0.000	0.000	0.000	0.000
346	A	1424	TYR	0	-0.003	0.003	38.351	0.006	0.006	0.000	0.000	0.000	0.000
347	A	1425	ILE	0	-0.013	-0.011	41.636	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	1426	GLY	0	0.041	0.031	42.882	0.003	0.003	0.000	0.000	0.000	0.000
349	A	1427	ARG	1	0.832	0.917	39.855	-0.063	-0.063	0.000	0.000	0.000	0.000
350	A	1428	SER	0	0.025	0.023	45.322	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1429	GLY	0	0.005	0.006	45.369	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	1430	ILE	0	0.019	0.007	45.705	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	1431	TYR	0	-0.005	-0.017	48.085	0.003	0.003	0.000	0.000	0.000	0.000
354	A	1432	GLU	-1	-0.912	-0.974	50.258	0.052	0.052	0.000	0.000	0.000	0.000
355	A	1433	THR	0	-0.038	-0.024	53.183	0.002	0.002	0.000	0.000	0.000	0.000
356	A	1434	ARG	1	0.990	0.994	53.431	-0.064	-0.064	0.000	0.000	0.000	0.000
357	A	1435	CYS	0	-0.009	0.003	58.107	-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)