FMO DATABASE

FMODB ID: NN9RQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5221078.219253
FMO2-HF: Nuclear repulsion	5077763.42825
FMO2-HF: Total energy	-143314.791003
FMO2-MP2: Total energy	-143727.765965

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.
-0.386	3.435	0.092	-1.572	-2.339	0.003

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 : 0.025 / q_NPA : 0.011

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	-0.001	-0.032	3.841	0.107	2.236	-0.002	-1.118	-1.008	0.005
4	A	424	ALA	0	0.014	-0.005	6.275	0.733	0.733	0.000	0.000	0.000	0.000
5	A	425	SER	0	-0.009	-0.017	3.230	-0.097	0.209	0.024	-0.066	-0.263	0.000
6	A	426	VAL	0	0.034	0.037	3.050	0.038	0.593	0.056	-0.113	-0.499	0.000
7	A	427	THR	0	0.057	0.014	5.365	0.083	0.147	-0.001	-0.002	-0.060	0.000
8	A	428	LYS	1	0.865	0.928	7.867	-0.136	-0.136	0.000	0.000	0.000	0.000
9	A	429	ALA	0	-0.020	0.005	7.321	0.021	0.021	0.000	0.000	0.000	0.000
10	A	430	MET	0	-0.056	-0.016	9.304	-0.167	-0.167	0.000	0.000	0.000	0.000
11	A	431	ALA	0	-0.050	-0.014	11.931	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	432	ALA	0	0.024	0.034	12.931	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	433	PRO	0	-0.062	-0.006	14.806	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	434	GLU	-1	-0.923	-0.982	16.346	0.561	0.561	0.000	0.000	0.000	0.000
15	A	435	SER	0	-0.070	-0.039	12.737	0.024	0.024	0.000	0.000	0.000	0.000
16	A	436	GLY	0	0.039	-0.003	13.693	-0.079	-0.079	0.000	0.000	0.000	0.000
17	A	437	LEU	0	-0.006	-0.012	14.202	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	438	GLU	-1	-0.832	-0.895	16.324	0.145	0.145	0.000	0.000	0.000	0.000
19	A	439	VAL	0	-0.026	-0.028	17.666	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	440	ARG	1	0.890	0.947	20.819	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	441	ASP	-1	-0.837	-0.883	24.512	0.056	0.056	0.000	0.000	0.000	0.000
22	A	442	ARG	1	0.824	0.924	23.644	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	443	MET	0	0.003	-0.007	28.536	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	444	TRP	0	0.005	0.013	30.583	0.000	0.000	0.000	0.000	0.000	0.000
25	A	445	LEU	0	-0.006	-0.005	32.647	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	446	LYS	1	0.973	0.975	36.246	0.025	0.025	0.000	0.000	0.000	0.000
27	A	447	ILE	0	0.015	0.023	31.633	0.007	0.007	0.000	0.000	0.000	0.000
28	A	448	THR	0	-0.008	-0.025	30.828	0.005	0.005	0.000	0.000	0.000	0.000
29	A	449	ILE	0	-0.040	-0.004	25.483	0.001	0.001	0.000	0.000	0.000	0.000
30	A	450	PRO	0	0.017	-0.016	25.815	0.013	0.013	0.000	0.000	0.000	0.000
31	A	451	ASN	0	0.012	-0.013	21.494	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	452	ALA	0	0.040	0.023	21.615	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	453	PHE	0	0.028	0.018	16.124	0.027	0.027	0.000	0.000	0.000	0.000
34	A	454	LEU	0	-0.014	-0.002	20.859	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	455	GLY	0	-0.006	-0.029	18.912	0.007	0.007	0.000	0.000	0.000	0.000
36	A	456	SER	0	0.003	-0.017	18.491	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	457	ASP	-1	-0.822	-0.913	17.536	0.062	0.062	0.000	0.000	0.000	0.000
38	A	458	VAL	0	-0.039	-0.022	13.334	0.050	0.050	0.000	0.000	0.000	0.000
39	A	459	VAL	0	0.006	-0.018	13.298	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	460	ASP	-1	-0.793	-0.893	13.366	0.022	0.022	0.000	0.000	0.000	0.000
41	A	461	TRP	0	-0.080	-0.021	8.222	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	462	LEU	0	-0.471	-0.256	8.516	0.021	0.021	0.000	0.000	0.000	0.000
43	A	463	TYR	0	-0.038	-0.053	8.333	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	464	HIS	0	-0.045	-0.022	9.526	0.063	0.063	0.000	0.000	0.000	0.000
45	A	465	HIS	0	-0.038	-0.005	9.155	0.014	0.014	0.000	0.000	0.000	0.000
46	A	466	VAL	0	-0.063	-0.007	4.296	0.434	0.629	-0.001	-0.013	-0.181	0.000
47	A	467	GLU	-1	-0.820	-0.920	4.240	-0.514	-0.426	-0.001	-0.011	-0.076	0.000
48	A	468	GLY	0	-0.071	-0.025	3.448	-1.876	-1.392	0.017	-0.249	-0.252	-0.002
49	A	469	PHE	0	-0.056	-0.046	5.851	-0.218	-0.218	0.000	0.000	0.000	0.000
50	A	470	PRO	0	-0.005	0.011	8.830	0.183	0.183	0.000	0.000	0.000	0.000
51	A	471	GLU	-1	-0.849	-0.937	12.292	-0.150	-0.150	0.000	0.000	0.000	0.000
52	A	472	ARG	1	0.918	0.959	13.230	0.043	0.043	0.000	0.000	0.000	0.000
53	A	473	ARG	1	0.908	0.953	14.998	0.393	0.393	0.000	0.000	0.000	0.000
54	A	474	GLU	-1	-0.953	-0.985	11.800	-0.714	-0.714	0.000	0.000	0.000	0.000
55	A	475	ALA	0	0.139	-0.011	10.795	-0.146	-0.146	0.000	0.000	0.000	0.000
56	A	476	ARG	1	1.203	1.250	11.833	0.343	0.343	0.000	0.000	0.000	0.000
57	A	477	LYS	1	0.902	0.952	13.465	0.799	0.799	0.000	0.000	0.000	0.000
58	A	478	TYR	0	0.081	0.034	5.543	-0.424	-0.424	0.000	0.000	0.000	0.000
59	A	479	ALA	0	0.105	0.059	11.270	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	480	SER	0	-0.061	-0.046	13.268	0.045	0.045	0.000	0.000	0.000	0.000
61	A	481	GLY	0	-0.033	-0.017	12.299	0.037	0.037	0.000	0.000	0.000	0.000
62	A	482	LEU	0	0.040	0.001	8.917	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	483	LEU	0	-0.030	0.013	12.649	0.080	0.080	0.000	0.000	0.000	0.000
64	A	484	LYS	1	0.899	0.948	16.171	0.642	0.642	0.000	0.000	0.000	0.000
65	A	485	ALA	0	-0.040	-0.015	12.652	0.023	0.023	0.000	0.000	0.000	0.000
66	A	486	GLY	0	0.021	0.020	14.608	0.025	0.025	0.000	0.000	0.000	0.000
67	A	487	LEU	0	-0.072	-0.029	9.424	0.096	0.096	0.000	0.000	0.000	0.000
68	A	488	ILE	0	0.012	0.011	13.301	0.115	0.115	0.000	0.000	0.000	0.000
69	A	489	ARG	1	0.879	0.928	15.886	0.071	0.071	0.000	0.000	0.000	0.000
70	A	490	HIS	0	0.006	-0.012	19.608	0.049	0.049	0.000	0.000	0.000	0.000
71	A	491	THR	0	-0.049	-0.050	22.294	0.012	0.012	0.000	0.000	0.000	0.000
72	A	492	VAL	0	0.042	0.019	24.922	0.008	0.008	0.000	0.000	0.000	0.000
73	A	493	ASN	0	-0.013	-0.005	26.865	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	494	LYS	1	0.923	0.950	25.363	0.164	0.164	0.000	0.000	0.000	0.000
75	A	495	ILE	0	0.008	0.013	23.935	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	496	THR	0	0.003	-0.006	22.647	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	497	PHE	0	0.032	0.013	16.795	0.014	0.014	0.000	0.000	0.000	0.000
78	A	498	SER	0	-0.019	-0.014	20.923	0.004	0.004	0.000	0.000	0.000	0.000
79	A	499	GLU	-1	-0.754	-0.861	19.598	-0.195	-0.195	0.000	0.000	0.000	0.000
80	A	500	GLN	0	-0.012	0.000	21.983	0.012	0.012	0.000	0.000	0.000	0.000
81	A	501	CYS	0	-0.025	0.004	23.015	0.003	0.003	0.000	0.000	0.000	0.000
82	A	502	TYR	0	0.054	0.019	22.726	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	503	TYR	0	-0.043	0.008	18.982	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	504	VAL	0	0.048	0.028	20.046	0.036	0.036	0.000	0.000	0.000	0.000
85	A	505	PHE	0	0.059	0.021	13.017	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	506	GLY	0	0.011	0.019	15.900	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	507	ASP	-1	-0.914	-0.966	16.610	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	508	LEU	0	-0.006	-0.004	11.968	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	509	SER	0	-0.051	-0.019	12.306	0.049	0.049	0.000	0.000	0.000	0.000
90	A	510	GLY	0	0.074	0.044	14.325	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	511	GLY	0	0.043	0.047	15.721	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	512	PRO	0	-0.007	-0.019	18.998	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	513	ARG	1	0.854	0.899	16.536	0.275	0.275	0.000	0.000	0.000	0.000
94	A	514	PRO	0	0.017	0.010	23.247	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	515	TYR	0	0.020	0.009	27.064	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	516	SER	0	-0.004	-0.002	28.918	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	1153	PRO	0	-0.031	-0.014	27.917	0.012	0.012	0.000	0.000	0.000	0.000
98	A	1154	GLN	0	0.014	0.015	30.704	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	1155	PRO	0	0.010	0.008	32.917	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1156	PRO	0	0.000	-0.004	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1157	PRO	0	-0.003	0.013	37.510	0.005	0.005	0.000	0.000	0.000	0.000
102	A	1158	TYR	0	0.010	-0.001	39.221	0.002	0.002	0.000	0.000	0.000	0.000
103	A	1159	HIS	1	0.856	0.895	41.922	0.050	0.050	0.000	0.000	0.000	0.000
104	A	1160	GLU	-1	-0.954	-0.921	44.310	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	1161	LEU	0	-0.019	-0.012	46.545	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1162	GLU	-1	-0.887	-0.940	49.700	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	1163	PHE	0	-0.051	-0.030	52.298	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1164	GLY	0	-0.007	-0.001	54.589	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1165	GLY	0	0.026	0.005	51.776	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1166	SER	0	-0.048	-0.026	45.493	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1167	GLY	0	0.099	0.052	46.619	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1168	GLY	0	0.023	-0.004	42.665	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1169	SER	0	-0.055	-0.040	37.408	0.003	0.003	0.000	0.000	0.000	0.000
114	A	1170	ARG	1	0.894	0.937	38.186	0.032	0.032	0.000	0.000	0.000	0.000
115	A	1171	ASN	0	0.039	-0.003	33.949	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	1172	GLU	-1	-0.813	-0.876	36.826	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	1173	LEU	0	-0.018	0.010	32.681	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1174	PHE	0	-0.020	-0.023	35.382	0.003	0.003	0.000	0.000	0.000	0.000
119	A	1175	LEU	0	0.015	0.011	32.292	0.003	0.003	0.000	0.000	0.000	0.000
120	A	1176	ASP	-1	-0.825	-0.890	35.655	0.023	0.023	0.000	0.000	0.000	0.000
121	A	1177	VAL	0	0.022	0.009	35.871	0.004	0.004	0.000	0.000	0.000	0.000
122	A	1178	LEU	0	-0.008	-0.010	36.920	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	1179	GLU	-1	-0.713	-0.773	37.776	0.084	0.084	0.000	0.000	0.000	0.000
124	A	1180	SER	0	-0.063	-0.053	39.691	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	1181	VAL	0	0.014	0.023	41.661	0.005	0.005	0.000	0.000	0.000	0.000
126	A	1182	ASN	0	-0.038	-0.038	41.907	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	1183	LEU	0	0.001	-0.020	45.225	0.004	0.004	0.000	0.000	0.000	0.000
128	A	1184	LEU	0	0.048	0.023	47.984	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	1185	MET	0	-0.038	0.024	50.605	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1186	SER	0	0.007	-0.003	52.940	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	1187	PRO	0	0.035	0.002	55.892	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1188	GLN	0	0.063	0.020	58.865	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1189	GLY	0	-0.063	-0.039	56.028	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1190	GLN	0	0.016	0.004	53.599	0.003	0.003	0.000	0.000	0.000	0.000
135	A	1191	VAL	0	0.023	0.012	47.866	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	1192	LEU	0	-0.053	-0.001	49.487	0.002	0.002	0.000	0.000	0.000	0.000
137	A	1193	SER	0	0.008	0.012	45.851	0.004	0.004	0.000	0.000	0.000	0.000
138	A	1194	ALA	0	0.037	-0.025	44.315	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1195	HIS	0	-0.008	0.025	38.842	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1196	VAL	0	0.004	0.009	38.659	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	1197	SER	0	-0.037	-0.012	36.728	0.008	0.008	0.000	0.000	0.000	0.000
142	A	1198	GLY	0	-0.003	-0.013	35.640	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	1199	ARG	1	0.894	0.952	32.765	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	1200	VAL	0	-0.010	0.007	31.227	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	1201	VAL	0	-0.037	-0.022	31.443	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1202	MET	0	-0.008	-0.006	29.795	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1203	LYS	1	0.944	1.004	32.256	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	1204	SER	0	-0.007	-0.024	29.745	0.004	0.004	0.000	0.000	0.000	0.000
149	A	1205	TYR	0	-0.003	0.009	32.422	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	1206	LEU	0	0.027	0.017	29.987	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1207	SER	0	-0.028	-0.009	31.061	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	1208	GLY	0	0.005	0.018	28.398	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1209	MET	0	-0.036	-0.016	22.767	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	1210	PRO	0	0.060	0.047	24.348	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1211	GLU	-1	-0.799	-0.909	20.942	0.029	0.029	0.000	0.000	0.000	0.000
156	A	1212	CYS	0	-0.076	-0.034	24.331	0.000	0.000	0.000	0.000	0.000	0.000
157	A	1213	LYS	1	0.841	0.936	24.731	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	1214	PHE	0	0.007	-0.008	26.686	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	1215	GLY	0	0.049	0.027	28.155	0.016	0.016	0.000	0.000	0.000	0.000
160	A	1216	MET	0	-0.051	-0.012	29.653	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	1217	ASN	0	-0.055	-0.028	33.262	0.005	0.005	0.000	0.000	0.000	0.000
162	A	1218	ASP	-1	-0.810	-0.913	31.495	0.148	0.148	0.000	0.000	0.000	0.000
163	A	1241	ILE	0	-0.070	-0.020	34.055	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	1242	ALA	0	0.036	0.028	34.431	0.008	0.008	0.000	0.000	0.000	0.000
165	A	1243	ILE	0	-0.007	-0.019	30.391	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	1244	ASP	-1	-0.794	-0.739	31.634	0.145	0.145	0.000	0.000	0.000	0.000
167	A	1245	ASP	-1	-0.913	-0.949	28.482	0.174	0.174	0.000	0.000	0.000	0.000
168	A	1246	CYS	0	-0.021	-0.039	27.176	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	1247	THR	0	0.013	0.027	24.403	0.015	0.015	0.000	0.000	0.000	0.000
170	A	1248	PHE	0	-0.006	-0.035	22.012	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	1249	HIS	0	0.006	0.013	22.458	0.012	0.012	0.000	0.000	0.000	0.000
172	A	1250	GLN	0	0.068	0.013	18.686	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	1251	CYS	0	-0.077	-0.011	18.511	0.016	0.016	0.000	0.000	0.000	0.000
174	A	1252	VAL	0	-0.062	-0.026	20.044	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	1253	ARG	1	0.806	0.921	16.796	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	1254	LEU	0	0.034	0.014	14.300	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	1255	SER	0	-0.005	0.015	17.151	0.009	0.009	0.000	0.000	0.000	0.000
178	A	1256	LYS	1	1.007	1.011	20.518	-0.338	-0.338	0.000	0.000	0.000	0.000
179	A	1257	PHE	0	0.032	-0.020	22.265	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	1258	ASP	-1	-0.887	-0.932	25.787	0.206	0.206	0.000	0.000	0.000	0.000
181	A	1259	SER	0	-0.027	-0.020	25.304	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	1260	GLU	-1	-0.882	-0.926	24.417	0.156	0.156	0.000	0.000	0.000	0.000
183	A	1261	ARG	1	0.850	0.930	26.768	-0.178	-0.178	0.000	0.000	0.000	0.000
184	A	1262	SER	0	-0.058	-0.044	25.708	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	1263	ILE	0	0.058	0.020	23.256	0.021	0.021	0.000	0.000	0.000	0.000
186	A	1264	SER	0	-0.010	-0.002	20.098	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	1265	PHE	0	0.044	-0.039	20.754	0.015	0.015	0.000	0.000	0.000	0.000
188	A	1266	ILE	0	0.012	0.029	20.279	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	1267	PRO	0	-0.067	-0.020	22.519	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1268	PRO	0	0.024	0.004	23.733	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	1269	ASP	-1	-0.894	-0.955	25.942	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	1270	GLY	0	0.005	0.019	29.395	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1271	GLU	-1	-0.933	-0.996	32.128	0.015	0.015	0.000	0.000	0.000	0.000
194	A	1272	PHE	0	-0.029	-0.003	26.089	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1273	GLU	-1	-0.827	-0.919	28.949	0.077	0.077	0.000	0.000	0.000	0.000
196	A	1274	LEU	0	0.006	0.022	25.799	0.006	0.006	0.000	0.000	0.000	0.000
197	A	1275	MET	0	0.028	0.009	26.114	0.011	0.011	0.000	0.000	0.000	0.000
198	A	1276	ARG	1	0.863	0.927	27.994	-0.108	-0.108	0.000	0.000	0.000	0.000
199	A	1277	TYR	0	-0.061	-0.066	29.167	0.008	0.008	0.000	0.000	0.000	0.000
200	A	1278	ARG	1	0.952	0.973	31.468	-0.128	-0.128	0.000	0.000	0.000	0.000
201	A	1279	THR	0	-0.029	-0.101	33.936	0.006	0.006	0.000	0.000	0.000	0.000
202	A	1280	THR	0	-0.013	-0.084	36.392	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	1281	LYS	1	0.947	0.979	37.423	-0.138	-0.138	0.000	0.000	0.000	0.000
204	A	1282	ASP	-1	-0.902	-0.948	40.033	0.100	0.100	0.000	0.000	0.000	0.000
205	A	1283	ILE	0	-0.069	0.004	40.508	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	1284	ILE	0	-0.010	0.005	43.279	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	1285	LEU	0	-0.004	-0.013	46.104	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1286	PRO	0	-0.014	-0.003	47.417	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	1287	PHE	0	0.006	-0.004	50.376	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	1288	ARG	1	0.988	1.013	52.939	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	1289	VAL	0	0.054	-0.005	55.480	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	1290	ILE	0	-0.045	-0.026	58.119	0.002	0.002	0.000	0.000	0.000	0.000
213	A	1291	PRO	0	-0.013	0.005	60.084	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1292	LEU	0	0.001	-0.001	62.950	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1293	VAL	0	-0.006	0.000	66.006	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1294	ARG	1	0.875	0.939	68.353	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	1295	GLU	-1	-0.905	-0.957	71.102	0.032	0.032	0.000	0.000	0.000	0.000
218	A	1296	VAL	0	-0.044	-0.016	74.143	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1297	GLY	0	0.042	0.025	77.843	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1298	ARG	1	0.927	0.974	75.706	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	1299	THR	0	-0.030	-0.030	76.944	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1300	LYS	1	1.032	1.044	77.196	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	1301	LEU	0	-0.017	0.006	69.566	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1302	GLU	-1	-0.776	-0.887	72.933	0.026	0.026	0.000	0.000	0.000	0.000
225	A	1303	VAL	0	-0.032	-0.027	66.764	0.002	0.002	0.000	0.000	0.000	0.000
226	A	1304	LYS	1	0.914	0.974	67.772	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	1305	VAL	0	0.008	0.014	61.718	0.002	0.002	0.000	0.000	0.000	0.000
228	A	1306	VAL	0	-0.018	-0.016	63.114	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1307	ILE	0	-0.017	-0.002	58.219	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1308	LYS	1	0.934	0.958	57.920	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	1309	SER	0	-0.019	-0.014	55.498	0.002	0.002	0.000	0.000	0.000	0.000
232	A	1310	ASN	0	-0.003	-0.004	51.277	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	1311	PHE	0	0.033	0.021	50.171	0.002	0.002	0.000	0.000	0.000	0.000
234	A	1312	LYS	1	1.001	0.994	46.832	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	1313	PRO	0	0.041	0.019	52.762	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1314	SER	0	0.026	0.008	53.155	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1315	LEU	0	-0.022	0.006	48.987	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	1316	LEU	0	-0.014	-0.006	52.668	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1317	ALA	0	0.019	0.035	51.925	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1318	GLN	0	-0.028	-0.032	51.304	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	1319	LYS	1	0.841	0.923	49.443	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	1320	ILE	0	0.024	0.029	53.592	0.002	0.002	0.000	0.000	0.000	0.000
243	A	1321	GLU	-1	-0.891	-0.965	55.424	0.027	0.027	0.000	0.000	0.000	0.000
244	A	1322	VAL	0	0.009	0.013	56.150	0.002	0.002	0.000	0.000	0.000	0.000
245	A	1323	ARG	1	0.890	0.952	56.547	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	1324	ILE	0	0.040	0.014	59.518	0.002	0.002	0.000	0.000	0.000	0.000
247	A	1325	PRO	0	-0.008	0.023	60.704	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	1326	THR	0	0.034	0.004	63.081	0.001	0.001	0.000	0.000	0.000	0.000
249	A	1327	PRO	0	0.004	0.001	66.349	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1328	LEU	0	0.052	0.044	65.549	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1329	ASN	0	-0.006	0.012	69.183	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1330	THR	0	-0.028	-0.046	69.953	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1331	SER	0	-0.038	-0.035	72.844	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1332	GLY	0	0.029	0.008	75.719	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1333	VAL	0	-0.059	-0.017	70.455	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1334	GLN	0	0.060	0.042	73.735	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1335	VAL	0	-0.031	-0.010	69.265	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1336	ILE	0	0.017	0.011	71.102	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	1337	CYS	0	-0.012	-0.017	67.240	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1338	MET	0	0.024	0.035	69.202	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1339	LYS	1	0.913	0.953	64.146	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	1340	GLY	0	-0.001	0.010	64.110	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1341	LYS	1	0.962	0.970	64.548	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	1342	ALA	0	0.046	0.025	64.706	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1343	LYS	1	0.954	0.997	65.829	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	1344	TYR	0	0.099	0.032	66.386	0.002	0.002	0.000	0.000	0.000	0.000
267	A	1345	LYS	1	0.829	0.936	64.117	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	1346	ALA	0	0.117	0.042	65.714	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1347	SER	0	-0.021	-0.002	65.076	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1348	GLU	-1	-0.866	-0.951	61.134	0.025	0.025	0.000	0.000	0.000	0.000
271	A	1349	ASN	0	-0.059	-0.018	62.804	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1350	ALA	0	0.070	0.025	62.184	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1351	ILE	0	-0.055	-0.015	64.141	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1352	VAL	0	-0.023	0.001	60.300	0.001	0.001	0.000	0.000	0.000	0.000
275	A	1353	TRP	0	0.007	-0.020	61.535	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1354	LYS	1	0.898	0.955	58.937	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	1355	ILE	0	0.006	-0.010	59.520	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	1356	LYS	1	0.938	0.966	58.652	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	1357	ARG	1	0.997	0.994	56.831	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	1358	MET	0	-0.072	-0.024	56.632	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1359	ALA	0	0.008	0.005	56.144	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1360	GLY	0	0.068	0.019	55.229	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1361	MET	0	-0.064	-0.026	55.884	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1362	LYS	1	0.968	0.978	57.850	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	1363	GLU	-1	-0.886	-0.921	59.799	0.036	0.036	0.000	0.000	0.000	0.000
286	A	1364	SER	0	-0.061	-0.047	61.565	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	1365	GLN	0	0.009	-0.008	63.700	0.002	0.002	0.000	0.000	0.000	0.000
288	A	1366	ILE	0	-0.003	-0.004	64.767	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1367	SER	0	-0.027	-0.037	67.270	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1368	ALA	0	0.004	-0.013	69.905	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	1369	GLU	-1	-0.892	-0.914	71.645	0.024	0.024	0.000	0.000	0.000	0.000
292	A	1370	ILE	0	-0.066	-0.052	68.938	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1371	GLU	-1	-0.789	-0.903	73.584	0.023	0.023	0.000	0.000	0.000	0.000
294	A	1372	LEU	0	-0.130	-0.058	72.277	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1373	LEU	0	0.031	0.011	76.270	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1374	PRO	0	-0.023	-0.024	77.071	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1375	THR	0	-0.012	-0.050	73.791	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1376	ASN	0	0.008	0.028	76.306	0.001	0.001	0.000	0.000	0.000	0.000
299	A	1377	ASP	-1	-0.897	-0.940	73.324	0.029	0.029	0.000	0.000	0.000	0.000
300	A	1378	LYS	1	0.840	0.933	69.818	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	1379	LYS	1	0.991	0.991	65.948	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	1380	LYS	1	1.024	1.015	63.090	-0.042	-0.042	0.000	0.000	0.000	0.000
303	A	1381	TRP	0	-0.015	-0.030	63.032	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1382	ALA	0	0.002	-0.007	61.104	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1383	ARG	1	0.974	0.987	61.354	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	1384	PRO	0	0.022	0.029	58.546	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1385	PRO	0	0.003	-0.009	54.835	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	1386	ILE	0	0.001	0.011	57.462	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	1387	SER	0	0.021	0.028	53.737	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1388	MET	0	-0.030	-0.032	53.299	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	1389	ASN	0	0.031	0.017	50.132	0.004	0.004	0.000	0.000	0.000	0.000
312	A	1390	PHE	0	-0.016	-0.031	47.954	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	1391	GLU	-1	-0.826	-0.918	47.543	0.029	0.029	0.000	0.000	0.000	0.000
314	A	1392	VAL	0	-0.033	-0.009	46.353	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	1393	PRO	0	0.018	0.019	46.328	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1394	PHE	0	-0.076	-0.067	44.145	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1395	ALA	0	0.060	0.031	39.722	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1396	PRO	0	-0.042	-0.016	41.738	0.002	0.002	0.000	0.000	0.000	0.000
319	A	1397	SER	0	0.006	-0.054	38.167	0.002	0.002	0.000	0.000	0.000	0.000
320	A	1398	GLY	0	0.010	0.012	39.968	0.004	0.004	0.000	0.000	0.000	0.000
321	A	1399	LEU	0	0.002	0.000	33.456	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	1400	LYS	1	0.833	0.891	37.169	-0.066	-0.066	0.000	0.000	0.000	0.000
323	A	1401	VAL	0	0.042	-0.001	34.300	0.006	0.006	0.000	0.000	0.000	0.000
324	A	1402	ARG	1	0.888	0.944	34.416	-0.077	-0.077	0.000	0.000	0.000	0.000
325	A	1403	TYR	0	-0.017	-0.014	29.616	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	1404	LEU	0	0.018	0.019	29.340	0.009	0.009	0.000	0.000	0.000	0.000
327	A	1405	LYS	1	0.899	0.987	29.301	-0.068	-0.068	0.000	0.000	0.000	0.000
328	A	1406	VAL	0	0.012	-0.009	29.104	0.003	0.003	0.000	0.000	0.000	0.000
329	A	1407	PHE	0	0.053	0.017	26.058	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1408	GLU	-1	-0.785	-0.901	26.984	-0.116	-0.116	0.000	0.000	0.000	0.000
331	A	1409	PRO	0	-0.063	-0.004	23.808	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1410	LYS	1	0.932	0.967	26.324	0.167	0.167	0.000	0.000	0.000	0.000
333	A	1411	LEU	0	-0.062	-0.037	27.816	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1412	ASN	0	0.019	-0.013	30.842	0.002	0.002	0.000	0.000	0.000	0.000
335	A	1413	TYR	0	-0.023	-0.013	30.869	0.007	0.007	0.000	0.000	0.000	0.000
336	A	1414	SER	0	-0.030	-0.021	32.075	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1415	ASP	-1	-0.797	-0.913	32.492	0.010	0.010	0.000	0.000	0.000	0.000
338	A	1416	HIS	0	-0.027	-0.011	34.894	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	1417	ASP	-1	-0.812	-0.899	36.552	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	1418	VAL	0	-0.094	-0.044	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1419	ILE	0	0.009	0.013	37.108	0.006	0.006	0.000	0.000	0.000	0.000
342	A	1420	LYS	1	0.843	0.884	34.014	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	1421	TRP	0	0.002	0.026	38.352	0.005	0.005	0.000	0.000	0.000	0.000
344	A	1422	VAL	0	-0.003	-0.003	37.844	0.002	0.002	0.000	0.000	0.000	0.000
345	A	1423	ARG	1	0.861	0.896	39.704	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	1424	TYR	0	-0.024	0.017	38.206	0.004	0.004	0.000	0.000	0.000	0.000
347	A	1425	ILE	0	-0.003	-0.010	41.441	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	1426	GLY	0	0.040	0.032	42.571	0.002	0.002	0.000	0.000	0.000	0.000
349	A	1427	ARG	1	0.908	0.974	39.220	-0.055	-0.055	0.000	0.000	0.000	0.000
350	A	1428	SER	0	0.007	-0.006	45.140	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1429	GLY	0	0.030	0.024	45.301	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	1430	ILE	0	0.004	0.008	44.460	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	1431	TYR	0	-0.032	-0.015	47.869	0.004	0.004	0.000	0.000	0.000	0.000
354	A	1432	GLU	-1	-0.928	-0.978	50.027	0.048	0.048	0.000	0.000	0.000	0.000
355	A	1433	THR	0	-0.030	-0.015	52.801	0.002	0.002	0.000	0.000	0.000	0.000
356	A	1434	ARG	1	0.941	0.965	53.794	-0.060	-0.060	0.000	0.000	0.000	0.000
357	A	1435	CYS	0	0.016	0.018	57.264	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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