FMO DATABASE

FMODB ID: M36VZ

Calculation Name: 3MZK-B-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MZK

Chain ID: B

ChEMBL ID:

UniProt ID: Q04491

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6091275.156904
FMO2-HF: Nuclear repulsion	5935890.847115
FMO2-HF: Total energy	-155384.309789
FMO2-MP2: Total energy	-155840.233623

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(B:987:ACE )

Summations of interaction energy for fragment #1(B:987:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.583	3.075	0.051	-0.632	-0.91	0

Interaction energy analysis for fragmet #1(B:987:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.006

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].
3	B	989	LEU	0	0.058	0.035	3.801	0.580	1.607	-0.006	-0.477	-0.544
4	B	990	ARG	1	0.886	0.941	3.043	-0.238	0.140	0.057	-0.139	-0.295
5	B	991	ARG	1	0.979	1.002	4.899	1.342	1.429	0.000	-0.016	-0.071
6	B	992	GLN	0	0.017	0.013	6.545	0.096	0.096	0.000	0.000	0.000
7	B	993	PHE	0	0.001	-0.008	7.986	-0.102	-0.102	0.000	0.000	0.000
8	B	994	PRO	0	0.010	-0.009	12.219	0.064	0.064	0.000	0.000	0.000
9	B	995	ILE	0	-0.033	-0.004	15.822	-0.010	-0.010	0.000	0.000	0.000
10	B	996	PHE	0	0.014	-0.003	18.393	0.014	0.014	0.000	0.000	0.000
11	B	997	HIS	0	-0.005	0.009	20.565	0.001	0.001	0.000	0.000	0.000
12	B	998	TRP	0	0.094	0.045	24.681	0.008	0.008	0.000	0.000	0.000
13	B	999	SER	0	-0.021	-0.008	28.391	0.004	0.004	0.000	0.000	0.000
14	B	1000	ALA	0	0.039	0.015	30.915	0.000	0.000	0.000	0.000	0.000
15	B	1001	ALA	0	-0.033	-0.016	33.895	0.003	0.003	0.000	0.000	0.000
16	B	1002	ASN	0	0.030	0.017	34.839	-0.001	-0.001	0.000	0.000	0.000
17	B	1003	LYS	1	0.921	0.966	31.588	0.053	0.053	0.000	0.000	0.000
18	B	1004	VAL	0	0.030	0.018	26.547	-0.003	-0.003	0.000	0.000	0.000
19	B	1005	VAL	0	-0.021	-0.008	23.372	0.005	0.005	0.000	0.000	0.000
20	B	1006	TYR	0	-0.012	-0.015	22.098	-0.011	-0.011	0.000	0.000	0.000
21	B	1007	ALA	0	0.017	0.006	18.302	0.014	0.014	0.000	0.000	0.000
22	B	1008	VAL	0	0.025	0.005	18.041	-0.031	-0.031	0.000	0.000	0.000
23	B	1009	PRO	0	-0.065	-0.038	13.671	0.024	0.024	0.000	0.000	0.000
24	B	1010	PRO	0	0.045	0.033	15.195	-0.002	-0.002	0.000	0.000	0.000
25	B	1011	ILE	0	-0.014	-0.022	16.251	-0.027	-0.027	0.000	0.000	0.000
26	B	1012	NME	0	0.006	0.024	15.592	0.026	0.026	0.000	0.000	0.000
27	B	1023	ACE	0	-0.009	-0.017	15.393	0.001	0.001	0.000	0.000	0.000
28	B	1024	VAL	0	-0.010	-0.014	16.128	0.010	0.010	0.000	0.000	0.000
29	B	1025	GLN	0	0.002	0.019	15.566	0.005	0.005	0.000	0.000	0.000
30	B	1026	GLU	-1	-0.926	-0.954	18.275	-0.071	-0.071	0.000	0.000	0.000
31	B	1027	ILE	0	-0.028	-0.013	20.155	-0.016	-0.016	0.000	0.000	0.000
32	B	1028	LYS	1	0.947	0.977	22.661	0.113	0.113	0.000	0.000	0.000
33	B	1029	VAL	0	0.007	-0.008	25.805	-0.006	-0.006	0.000	0.000	0.000
34	B	1030	THR	0	-0.008	-0.004	28.556	0.008	0.008	0.000	0.000	0.000
35	B	1031	PRO	0	0.000	0.000	31.097	-0.003	-0.003	0.000	0.000	0.000
36	B	1032	ILE	0	0.076	0.033	31.924	-0.004	-0.004	0.000	0.000	0.000
37	B	1033	ASP	-1	-0.834	-0.910	32.997	-0.065	-0.065	0.000	0.000	0.000
38	B	1034	GLN	0	-0.047	-0.016	32.261	0.000	0.000	0.000	0.000	0.000
39	B	1035	ILE	0	-0.104	-0.061	27.600	-0.006	-0.006	0.000	0.000	0.000
40	B	1036	ILE	0	0.005	0.003	31.323	-0.004	-0.004	0.000	0.000	0.000
41	B	1037	LYS	1	0.878	0.941	33.616	0.079	0.079	0.000	0.000	0.000
42	B	1038	PRO	0	0.056	0.028	36.744	0.000	0.000	0.000	0.000	0.000
43	B	1039	ASN	0	0.000	-0.002	39.534	0.002	0.002	0.000	0.000	0.000
44	B	1040	ASP	-1	-0.769	-0.881	42.377	-0.039	-0.039	0.000	0.000	0.000
45	B	1041	MET	0	0.019	0.023	44.191	0.003	0.003	0.000	0.000	0.000
46	B	1042	LEU	0	0.053	0.018	41.750	0.003	0.003	0.000	0.000	0.000
47	B	1043	LYS	1	0.766	0.888	45.808	0.040	0.040	0.000	0.000	0.000
48	B	1044	SER	0	-0.053	-0.038	47.336	0.002	0.002	0.000	0.000	0.000
49	B	1045	PHE	0	0.005	0.022	49.560	0.002	0.002	0.000	0.000	0.000
50	B	1046	PRO	0	-0.014	-0.012	51.298	0.001	0.001	0.000	0.000	0.000
51	B	1047	GLY	0	-0.084	-0.042	52.415	0.001	0.001	0.000	0.000	0.000
52	B	1048	PRO	0	-0.014	0.007	52.108	0.000	0.000	0.000	0.000	0.000
53	B	1049	LEU	0	0.048	0.029	53.561	0.002	0.002	0.000	0.000	0.000
54	B	1050	GLY	0	0.015	0.019	55.910	0.000	0.000	0.000	0.000	0.000
55	B	1051	SER	0	-0.073	-0.038	56.587	0.002	0.002	0.000	0.000	0.000
56	B	1052	ALA	0	0.066	0.011	58.546	0.000	0.000	0.000	0.000	0.000
57	B	1053	LYS	1	0.845	0.941	57.359	0.026	0.026	0.000	0.000	0.000
58	B	1054	LEU	0	0.013	0.012	58.373	0.000	0.000	0.000	0.000	0.000
59	B	1055	LYS	1	0.864	0.920	60.902	0.025	0.025	0.000	0.000	0.000
60	B	1056	LYS	1	0.983	1.002	61.609	0.023	0.023	0.000	0.000	0.000
61	B	1057	LYS	1	0.934	0.984	62.296	0.023	0.023	0.000	0.000	0.000
62	B	1058	ASP	-1	-0.848	-0.941	58.646	-0.026	-0.026	0.000	0.000	0.000
63	B	1059	LEU	0	0.040	0.034	55.470	-0.001	-0.001	0.000	0.000	0.000
64	B	1060	THR	0	0.045	0.012	57.648	-0.001	-0.001	0.000	0.000	0.000
65	B	1061	LYS	1	0.964	0.986	59.426	0.025	0.025	0.000	0.000	0.000
66	B	1062	TRP	0	-0.013	-0.014	49.623	0.000	0.000	0.000	0.000	0.000
67	B	1063	MET	0	0.015	0.015	53.846	-0.001	-0.001	0.000	0.000	0.000
68	B	1064	GLU	-1	-0.888	-0.925	55.131	-0.028	-0.028	0.000	0.000	0.000
69	B	1065	THR	0	-0.064	-0.040	53.541	0.000	0.000	0.000	0.000	0.000
70	B	1066	THR	0	-0.019	-0.015	49.575	-0.001	-0.001	0.000	0.000	0.000
71	B	1067	ILE	0	0.009	0.010	51.160	-0.002	-0.002	0.000	0.000	0.000
72	B	1068	LYS	1	0.907	0.985	52.712	0.030	0.030	0.000	0.000	0.000
73	B	1069	SER	0	-0.028	-0.031	49.904	-0.001	-0.001	0.000	0.000	0.000
74	B	1070	ILE	0	-0.004	-0.001	47.072	-0.001	-0.001	0.000	0.000	0.000
75	B	1071	SER	0	-0.020	-0.019	48.214	-0.001	-0.001	0.000	0.000	0.000
76	B	1072	GLU	-1	-0.958	-0.986	50.351	-0.034	-0.034	0.000	0.000	0.000
77	B	1073	ASN	0	-0.084	-0.057	46.435	0.001	0.001	0.000	0.000	0.000
78	B	1074	GLU	-1	-0.889	-0.925	43.286	-0.056	-0.056	0.000	0.000	0.000
79	B	1075	SER	0	0.009	0.010	46.503	0.000	0.000	0.000	0.000	0.000
80	B	1076	SER	0	-0.104	-0.059	44.541	0.001	0.001	0.000	0.000	0.000
81	B	1077	THR	0	0.009	0.008	45.254	-0.001	-0.001	0.000	0.000	0.000
82	B	1078	ASP	-1	-0.811	-0.896	46.755	-0.039	-0.039	0.000	0.000	0.000
83	B	1079	MET	0	-0.014	-0.006	48.905	-0.001	-0.001	0.000	0.000	0.000
84	B	1080	THR	0	-0.002	-0.007	51.460	0.002	0.002	0.000	0.000	0.000
85	B	1081	ILE	0	0.017	0.002	48.514	0.001	0.001	0.000	0.000	0.000
86	B	1082	TRP	0	0.020	0.013	47.455	0.002	0.002	0.000	0.000	0.000
87	B	1083	GLN	0	0.058	0.014	52.706	0.001	0.001	0.000	0.000	0.000
88	B	1084	LEU	0	-0.020	0.000	55.210	0.002	0.002	0.000	0.000	0.000
89	B	1085	LEU	0	-0.013	-0.020	52.277	0.001	0.001	0.000	0.000	0.000
90	B	1086	GLU	-1	-0.914	-0.956	56.457	-0.029	-0.029	0.000	0.000	0.000
91	B	1087	MET	0	-0.056	-0.016	58.393	0.001	0.001	0.000	0.000	0.000
92	B	1088	LYS	1	0.832	0.914	58.496	0.029	0.029	0.000	0.000	0.000
93	B	1089	LEU	0	-0.009	0.012	58.215	0.001	0.001	0.000	0.000	0.000
94	B	1090	ASN	0	-0.050	-0.055	61.222	0.001	0.001	0.000	0.000	0.000
95	B	1091	ASP	-1	-0.901	-0.935	64.377	-0.022	-0.022	0.000	0.000	0.000
96	B	1092	LYS	1	0.863	0.941	65.167	0.024	0.024	0.000	0.000	0.000
97	B	1093	VAL	0	-0.015	-0.020	63.305	-0.001	-0.001	0.000	0.000	0.000
98	B	1094	ASN	0	0.061	0.030	65.796	0.000	0.000	0.000	0.000	0.000
99	B	1095	TRP	0	0.111	0.035	63.138	-0.001	-0.001	0.000	0.000	0.000
100	B	1096	LYS	1	0.890	0.938	65.670	0.020	0.020	0.000	0.000	0.000
101	B	1097	ASN	0	-0.045	-0.025	64.945	0.000	0.000	0.000	0.000	0.000
102	B	1098	ILE	0	0.041	0.012	60.200	-0.001	-0.001	0.000	0.000	0.000
103	B	1099	SER	0	-0.063	-0.035	61.023	-0.001	-0.001	0.000	0.000	0.000
104	B	1100	LYS	1	0.806	0.884	61.856	0.024	0.024	0.000	0.000	0.000
105	B	1101	LEU	0	-0.060	-0.006	56.959	0.000	0.000	0.000	0.000	0.000
106	B	1102	LEU	0	-0.071	-0.023	56.142	-0.001	-0.001	0.000	0.000	0.000
107	B	1103	TYR	0	0.027	-0.006	57.284	-0.001	-0.001	0.000	0.000	0.000
108	B	1104	ASN	0	0.083	0.030	59.829	0.002	0.002	0.000	0.000	0.000
109	B	1105	SER	0	0.037	0.009	62.054	0.000	0.000	0.000	0.000	0.000
110	B	1106	ASP	-1	-0.809	-0.899	65.130	-0.023	-0.023	0.000	0.000	0.000
111	B	1107	GLU	-1	-0.953	-0.977	60.472	-0.027	-0.027	0.000	0.000	0.000
112	B	1108	LEU	0	-0.002	-0.012	64.901	0.001	0.001	0.000	0.000	0.000
113	B	1109	LEU	0	-0.011	0.000	67.515	0.001	0.001	0.000	0.000	0.000
114	B	1110	MET	0	-0.003	0.009	68.128	0.001	0.001	0.000	0.000	0.000
115	B	1111	TYR	0	-0.010	0.006	68.705	0.001	0.001	0.000	0.000	0.000
116	B	1112	LEU	0	-0.009	-0.006	70.674	0.001	0.001	0.000	0.000	0.000
117	B	1113	SER	0	-0.090	-0.042	73.497	0.001	0.001	0.000	0.000	0.000
118	B	1114	GLN	0	-0.054	-0.021	70.213	0.001	0.001	0.000	0.000	0.000
119	B	1115	PRO	0	0.006	0.000	75.660	0.000	0.000	0.000	0.000	0.000
120	B	1116	PHE	0	0.049	0.022	75.887	0.000	0.000	0.000	0.000	0.000
121	B	1117	PRO	0	-0.027	-0.016	78.663	0.001	0.001	0.000	0.000	0.000
122	B	1118	ASN	0	-0.056	-0.026	81.595	0.000	0.000	0.000	0.000	0.000
123	B	1119	GLY	0	-0.016	-0.003	84.143	0.000	0.000	0.000	0.000	0.000
124	B	1120	ASP	-1	-0.896	-0.947	85.355	-0.012	-0.012	0.000	0.000	0.000
125	B	1121	MET	0	-0.036	-0.028	80.268	0.000	0.000	0.000	0.000	0.000
126	B	1122	ILE	0	-0.041	-0.003	82.024	0.000	0.000	0.000	0.000	0.000
127	B	1123	PRO	0	0.004	-0.010	83.854	0.000	0.000	0.000	0.000	0.000
128	B	1124	ASN	0	0.017	0.009	78.451	0.000	0.000	0.000	0.000	0.000
129	B	1125	ALA	0	0.009	0.016	79.885	0.000	0.000	0.000	0.000	0.000
130	B	1126	TYR	0	-0.022	-0.016	80.042	0.000	0.000	0.000	0.000	0.000
131	B	1127	ARG	1	0.960	0.971	83.402	0.012	0.012	0.000	0.000	0.000
132	B	1128	LEU	0	-0.062	-0.036	85.338	0.000	0.000	0.000	0.000	0.000
133	B	1129	ASP	-1	-0.824	-0.883	88.115	-0.010	-0.010	0.000	0.000	0.000
134	B	1130	ILE	0	0.078	0.019	91.646	0.000	0.000	0.000	0.000	0.000
135	B	1131	ASN	0	0.023	0.003	93.612	0.000	0.000	0.000	0.000	0.000
136	B	1132	CYS	0	-0.067	-0.048	88.627	0.000	0.000	0.000	0.000	0.000
137	B	1133	GLN	0	0.020	0.012	90.388	0.000	0.000	0.000	0.000	0.000
138	B	1134	MET	0	-0.006	-0.006	91.500	0.000	0.000	0.000	0.000	0.000
139	B	1135	ARG	1	0.906	0.962	89.301	0.010	0.010	0.000	0.000	0.000
140	B	1136	VAL	0	0.038	0.021	87.055	0.000	0.000	0.000	0.000	0.000
141	B	1137	LEU	0	0.004	0.021	89.420	0.000	0.000	0.000	0.000	0.000
142	B	1138	ALA	0	0.042	0.011	92.137	0.000	0.000	0.000	0.000	0.000
143	B	1139	PHE	0	-0.012	-0.020	87.788	0.000	0.000	0.000	0.000	0.000
144	B	1140	LEU	0	-0.003	0.004	86.125	0.000	0.000	0.000	0.000	0.000
145	B	1141	GLN	0	-0.071	-0.035	89.622	0.000	0.000	0.000	0.000	0.000
146	B	1142	THR	0	-0.067	-0.032	91.187	0.000	0.000	0.000	0.000	0.000
147	B	1143	GLY	0	-0.003	0.008	88.542	0.000	0.000	0.000	0.000	0.000
148	B	1144	ASN	0	-0.012	-0.004	85.116	-0.001	-0.001	0.000	0.000	0.000
149	B	1145	HIS	0	0.052	0.002	81.979	0.000	0.000	0.000	0.000	0.000
150	B	1146	ASP	-1	-0.881	-0.944	79.175	-0.013	-0.013	0.000	0.000	0.000
151	B	1147	GLU	-1	-0.865	-0.920	81.401	-0.012	-0.012	0.000	0.000	0.000
152	B	1148	ALA	0	-0.021	-0.005	84.027	0.000	0.000	0.000	0.000	0.000
153	B	1149	LEU	0	0.017	0.008	76.788	0.000	0.000	0.000	0.000	0.000
154	B	1150	ARG	1	0.862	0.913	78.870	0.012	0.012	0.000	0.000	0.000
155	B	1151	LEU	0	-0.043	-0.019	80.734	0.000	0.000	0.000	0.000	0.000
156	B	1152	ALA	0	0.019	0.003	81.869	0.000	0.000	0.000	0.000	0.000
157	B	1153	LEU	0	0.015	0.006	75.720	0.000	0.000	0.000	0.000	0.000
158	B	1154	SER	0	-0.083	-0.024	78.950	0.000	0.000	0.000	0.000	0.000
159	B	1155	LYS	1	0.902	0.942	80.663	0.012	0.012	0.000	0.000	0.000
160	B	1156	ARG	1	0.868	0.942	75.102	0.015	0.015	0.000	0.000	0.000
161	B	1157	ASP	-1	-0.759	-0.867	80.072	-0.013	-0.013	0.000	0.000	0.000
162	B	1158	TYR	0	0.009	-0.078	75.196	0.000	0.000	0.000	0.000	0.000
163	B	1159	ALA	0	0.022	0.032	79.270	0.000	0.000	0.000	0.000	0.000
164	B	1160	ILE	0	0.015	-0.009	81.690	0.000	0.000	0.000	0.000	0.000
165	B	1161	ALA	0	-0.021	0.018	78.682	0.000	0.000	0.000	0.000	0.000
166	B	1162	LEU	0	0.025	0.019	75.384	0.000	0.000	0.000	0.000	0.000
167	B	1163	LEU	0	-0.017	0.000	79.011	0.000	0.000	0.000	0.000	0.000
168	B	1164	VAL	0	0.009	0.013	81.477	0.000	0.000	0.000	0.000	0.000
169	B	1165	GLY	0	0.025	0.005	78.015	0.000	0.000	0.000	0.000	0.000
170	B	1166	SER	0	-0.083	-0.064	77.968	0.000	0.000	0.000	0.000	0.000
171	B	1167	LEU	0	-0.066	-0.029	79.366	0.000	0.000	0.000	0.000	0.000
172	B	1168	MET	0	-0.060	-0.015	78.033	0.000	0.000	0.000	0.000	0.000
173	B	1169	GLY	0	0.013	0.023	75.493	0.000	0.000	0.000	0.000	0.000
174	B	1170	LYS	1	0.962	0.970	67.432	0.020	0.020	0.000	0.000	0.000
175	B	1171	ASP	-1	-0.901	-0.941	70.213	-0.018	-0.018	0.000	0.000	0.000
176	B	1172	ARG	1	0.991	0.970	71.008	0.015	0.015	0.000	0.000	0.000
177	B	1173	TRP	0	0.042	0.036	72.202	0.000	0.000	0.000	0.000	0.000
178	B	1174	SER	0	-0.001	-0.005	67.463	0.000	0.000	0.000	0.000	0.000
179	B	1175	GLU	-1	-0.820	-0.894	69.849	-0.017	-0.017	0.000	0.000	0.000
180	B	1176	VAL	0	0.002	-0.002	70.859	0.000	0.000	0.000	0.000	0.000
181	B	1177	ILE	0	-0.027	-0.008	69.850	0.000	0.000	0.000	0.000	0.000
182	B	1178	GLN	0	-0.034	-0.016	65.246	0.000	0.000	0.000	0.000	0.000
183	B	1179	LYS	1	0.852	0.911	69.142	0.016	0.016	0.000	0.000	0.000
184	B	1180	TYR	0	-0.019	-0.010	71.707	0.000	0.000	0.000	0.000	0.000
185	B	1181	LEU	0	-0.072	-0.027	67.873	0.000	0.000	0.000	0.000	0.000
186	B	1182	TYR	0	-0.027	-0.032	62.373	0.000	0.000	0.000	0.000	0.000
187	B	1183	GLU	-1	-0.882	-0.873	68.625	-0.016	-0.016	0.000	0.000	0.000
188	B	1184	GLY	0	-0.002	0.015	71.209	0.000	0.000	0.000	0.000	0.000
189	B	1185	PHE	0	-0.050	-0.043	71.796	0.001	0.001	0.000	0.000	0.000
190	B	1186	THR	0	0.022	0.000	67.479	0.000	0.000	0.000	0.000	0.000
191	B	1187	ALA	0	-0.002	-0.003	69.870	0.000	0.000	0.000	0.000	0.000
192	B	1188	GLY	0	-0.001	0.009	65.993	0.000	0.000	0.000	0.000	0.000
193	B	1189	PRO	0	-0.015	-0.009	61.820	0.000	0.000	0.000	0.000	0.000
194	B	1190	ASN	0	-0.018	-0.036	58.013	0.000	0.000	0.000	0.000	0.000
195	B	1191	ASP	-1	-0.782	-0.880	60.677	-0.021	-0.021	0.000	0.000	0.000
196	B	1192	GLN	0	-0.064	-0.030	63.156	0.000	0.000	0.000	0.000	0.000
197	B	1193	LYS	1	0.810	0.889	57.247	0.028	0.028	0.000	0.000	0.000
198	B	1194	GLU	-1	-0.788	-0.898	58.425	-0.027	-0.027	0.000	0.000	0.000
199	B	1195	LEU	0	-0.003	-0.001	61.297	0.000	0.000	0.000	0.000	0.000
200	B	1196	ALA	0	0.019	0.022	64.688	0.000	0.000	0.000	0.000	0.000
201	B	1197	HIS	0	-0.016	-0.006	59.772	0.000	0.000	0.000	0.000	0.000
202	B	1198	PHE	0	0.001	-0.005	61.788	0.000	0.000	0.000	0.000	0.000
203	B	1199	LEU	0	0.022	0.007	63.387	0.000	0.000	0.000	0.000	0.000
204	B	1200	LEU	0	-0.001	0.007	63.761	0.000	0.000	0.000	0.000	0.000
205	B	1201	LEU	0	-0.003	-0.004	60.097	0.000	0.000	0.000	0.000	0.000
206	B	1202	ILE	0	0.022	0.003	64.146	0.000	0.000	0.000	0.000	0.000
207	B	1203	PHE	0	0.004	-0.007	66.551	0.000	0.000	0.000	0.000	0.000
208	B	1204	GLN	0	-0.028	-0.014	65.337	0.001	0.001	0.000	0.000	0.000
209	B	1205	VAL	0	0.002	0.000	63.567	0.000	0.000	0.000	0.000	0.000
210	B	1206	PHE	0	-0.063	-0.024	66.353	0.000	0.000	0.000	0.000	0.000
211	B	1207	VAL	0	-0.017	-0.002	69.295	0.001	0.001	0.000	0.000	0.000
212	B	1208	GLY	0	0.012	0.013	67.944	0.000	0.000	0.000	0.000	0.000
213	B	1209	ASN	0	-0.067	-0.039	66.151	0.000	0.000	0.000	0.000	0.000
214	B	1210	SER	0	0.059	0.037	62.071	0.000	0.000	0.000	0.000	0.000
215	B	1211	LYS	1	0.803	0.885	58.314	0.025	0.025	0.000	0.000	0.000
216	B	1212	MET	0	0.008	0.001	60.206	-0.001	-0.001	0.000	0.000	0.000
217	B	1213	ALA	0	0.011	-0.006	61.135	-0.001	-0.001	0.000	0.000	0.000
218	B	1214	ILE	0	-0.007	0.036	56.012	-0.001	-0.001	0.000	0.000	0.000
219	B	1215	LYS	1	0.823	0.914	55.753	0.027	0.027	0.000	0.000	0.000
220	B	1216	SER	0	-0.035	-0.041	56.646	-0.001	-0.001	0.000	0.000	0.000
221	B	1217	PHE	0	0.057	0.028	54.076	0.000	0.000	0.000	0.000	0.000
222	B	1218	TYR	0	-0.023	-0.011	50.437	-0.001	-0.001	0.000	0.000	0.000
223	B	1219	THR	0	-0.074	-0.029	51.871	0.000	0.000	0.000	0.000	0.000
224	B	1220	ASN	0	0.037	0.024	53.978	-0.001	-0.001	0.000	0.000	0.000
225	B	1221	ASN	0	0.020	-0.017	48.098	-0.001	-0.001	0.000	0.000	0.000
226	B	1222	GLU	-1	-0.832	-0.890	51.263	-0.031	-0.031	0.000	0.000	0.000
227	B	1223	THR	0	-0.039	-0.017	53.646	0.000	0.000	0.000	0.000	0.000
228	B	1224	SER	0	0.015	-0.005	50.816	-0.001	-0.001	0.000	0.000	0.000
229	B	1225	GLN	0	-0.010	-0.007	47.660	-0.002	-0.002	0.000	0.000	0.000
230	B	1226	TRP	0	0.064	0.035	50.908	-0.001	-0.001	0.000	0.000	0.000
231	B	1227	ALA	0	0.027	0.015	54.063	0.000	0.000	0.000	0.000	0.000
232	B	1228	SER	0	-0.033	-0.040	49.177	0.000	0.000	0.000	0.000	0.000
233	B	1229	GLU	-1	-0.952	-0.946	49.906	-0.039	-0.039	0.000	0.000	0.000
234	B	1230	ASN	0	-0.040	-0.027	51.421	0.000	0.000	0.000	0.000	0.000
235	B	1231	TRP	0	0.051	0.014	50.390	0.002	0.002	0.000	0.000	0.000
236	B	1232	LYS	1	0.887	0.946	51.508	0.039	0.039	0.000	0.000	0.000
237	B	1233	SER	0	0.071	0.028	56.061	0.001	0.001	0.000	0.000	0.000
238	B	1234	ILE	0	-0.047	-0.004	56.891	0.001	0.001	0.000	0.000	0.000
239	B	1235	VAL	0	0.013	-0.004	56.832	0.001	0.001	0.000	0.000	0.000
240	B	1236	ALA	0	0.008	0.016	59.962	0.001	0.001	0.000	0.000	0.000
241	B	1237	ALA	0	0.026	0.023	61.900	0.001	0.001	0.000	0.000	0.000
242	B	1238	VAL	0	-0.006	0.001	62.987	0.001	0.001	0.000	0.000	0.000
243	B	1239	LEU	0	0.007	-0.011	61.062	0.001	0.001	0.000	0.000	0.000
244	B	1240	ILE	0	-0.052	-0.016	65.294	0.001	0.001	0.000	0.000	0.000
245	B	1241	ASN	0	-0.061	-0.028	67.778	0.001	0.001	0.000	0.000	0.000
246	B	1242	ILE	0	-0.043	-0.008	66.108	0.001	0.001	0.000	0.000	0.000
247	B	1243	PRO	0	-0.044	-0.026	70.379	0.000	0.000	0.000	0.000	0.000
248	B	1244	GLU	-1	-0.824	-0.890	72.971	-0.020	-0.020	0.000	0.000	0.000
249	B	1245	ASN	0	-0.022	-0.025	74.050	0.001	0.001	0.000	0.000	0.000
250	B	1246	ASN	0	-0.057	-0.021	74.831	-0.001	-0.001	0.000	0.000	0.000
251	B	1247	GLU	-1	-0.893	-0.948	76.324	-0.016	-0.016	0.000	0.000	0.000
252	B	1248	ASP	-1	-0.930	-0.967	73.001	-0.018	-0.018	0.000	0.000	0.000
253	B	1249	PRO	0	0.000	-0.003	70.768	-0.001	-0.001	0.000	0.000	0.000
254	B	1250	LEU	0	-0.043	-0.030	66.025	-0.001	-0.001	0.000	0.000	0.000
255	B	1251	LEU	0	-0.035	0.003	67.479	-0.001	-0.001	0.000	0.000	0.000
256	B	1252	ILE	0	-0.011	-0.007	62.939	0.000	0.000	0.000	0.000	0.000
257	B	1253	PRO	0	0.028	0.019	67.148	0.000	0.000	0.000	0.000	0.000
258	B	1254	PRO	0	0.065	0.025	66.932	-0.001	-0.001	0.000	0.000	0.000
259	B	1255	VAL	0	0.047	0.025	65.798	-0.001	-0.001	0.000	0.000	0.000
260	B	1256	VAL	0	0.001	-0.010	63.870	-0.001	-0.001	0.000	0.000	0.000
261	B	1257	LEU	0	-0.011	0.002	61.043	-0.001	-0.001	0.000	0.000	0.000
262	B	1258	GLU	-1	-0.947	-0.981	61.066	-0.023	-0.023	0.000	0.000	0.000
263	B	1259	PHE	0	0.023	-0.008	59.569	-0.001	-0.001	0.000	0.000	0.000
264	B	1260	LEU	0	-0.003	0.007	58.439	-0.001	-0.001	0.000	0.000	0.000
265	B	1261	ILE	0	0.032	0.014	55.835	-0.002	-0.002	0.000	0.000	0.000
266	B	1262	GLU	-1	-0.778	-0.893	55.276	-0.029	-0.029	0.000	0.000	0.000
267	B	1263	PHE	0	-0.034	-0.012	54.337	-0.001	-0.001	0.000	0.000	0.000
268	B	1264	GLY	0	0.051	0.017	52.770	-0.002	-0.002	0.000	0.000	0.000
269	B	1265	ILE	0	-0.020	-0.007	50.919	-0.002	-0.002	0.000	0.000	0.000
270	B	1266	PHE	0	-0.027	-0.017	49.880	-0.002	-0.002	0.000	0.000	0.000
271	B	1267	LEU	0	-0.008	-0.017	49.312	-0.002	-0.002	0.000	0.000	0.000
272	B	1268	THR	0	-0.012	0.001	45.550	-0.003	-0.003	0.000	0.000	0.000
273	B	1269	LYS	1	0.875	0.948	45.053	0.038	0.038	0.000	0.000	0.000
274	B	1270	LYS	1	0.847	0.937	44.518	0.040	0.040	0.000	0.000	0.000
275	B	1271	GLY	0	0.023	0.010	42.563	-0.001	-0.001	0.000	0.000	0.000
276	B	1272	LEU	0	-0.022	-0.004	42.859	-0.002	-0.002	0.000	0.000	0.000
277	B	1273	THR	0	0.038	-0.003	42.517	0.002	0.002	0.000	0.000	0.000
278	B	1274	ALA	0	0.036	0.029	45.464	0.001	0.001	0.000	0.000	0.000
279	B	1275	ALA	0	0.018	0.014	46.930	0.002	0.002	0.000	0.000	0.000
280	B	1276	ALA	0	0.017	0.013	48.522	0.002	0.002	0.000	0.000	0.000
281	B	1277	SER	0	0.033	0.010	47.729	0.002	0.002	0.000	0.000	0.000
282	B	1278	THR	0	-0.042	-0.017	50.478	0.001	0.001	0.000	0.000	0.000
283	B	1279	LEU	0	-0.011	-0.013	53.006	0.002	0.002	0.000	0.000	0.000
284	B	1280	PHE	0	0.020	0.012	50.238	0.002	0.002	0.000	0.000	0.000
285	B	1281	ILE	0	0.007	0.017	51.756	0.001	0.001	0.000	0.000	0.000
286	B	1282	ILE	0	-0.049	-0.022	55.762	0.001	0.001	0.000	0.000	0.000
287	B	1283	GLY	0	-0.018	-0.009	58.155	0.001	0.001	0.000	0.000	0.000
288	B	1284	ASN	0	0.007	0.005	58.772	0.000	0.000	0.000	0.000	0.000
289	B	1285	VAL	0	-0.009	0.003	54.836	0.001	0.001	0.000	0.000	0.000
290	B	1286	PRO	0	-0.004	-0.011	55.691	-0.001	-0.001	0.000	0.000	0.000
291	B	1287	LEU	0	0.009	0.021	49.760	-0.001	-0.001	0.000	0.000	0.000
292	B	1288	SER	0	-0.087	-0.076	51.205	0.001	0.001	0.000	0.000	0.000
293	B	1289	ASN	0	0.013	-0.006	47.078	-0.003	-0.003	0.000	0.000	0.000
294	B	1290	GLU	-1	-0.895	-0.933	49.455	-0.031	-0.031	0.000	0.000	0.000
295	B	1291	PRO	0	0.004	0.000	50.895	-0.001	-0.001	0.000	0.000	0.000
296	B	1292	VAL	0	-0.025	0.002	52.073	0.001	0.001	0.000	0.000	0.000
297	B	1293	MET	0	-0.041	-0.020	54.347	0.002	0.002	0.000	0.000	0.000
298	B	1294	ALA	0	0.019	0.001	55.031	0.000	0.000	0.000	0.000	0.000
299	B	1295	ASP	-1	-0.881	-0.927	55.686	-0.027	-0.027	0.000	0.000	0.000
300	B	1296	SER	0	-0.025	-0.018	51.587	-0.001	-0.001	0.000	0.000	0.000
301	B	1297	ASP	-1	-0.838	-0.920	46.975	-0.038	-0.038	0.000	0.000	0.000
302	B	1298	VAL	0	-0.034	-0.019	47.830	-0.001	-0.001	0.000	0.000	0.000
303	B	1299	ILE	0	0.018	0.014	46.003	0.002	0.002	0.000	0.000	0.000
304	B	1300	PHE	0	-0.048	-0.018	47.861	-0.002	-0.002	0.000	0.000	0.000
305	B	1301	GLU	-1	-0.902	-0.958	43.603	-0.047	-0.047	0.000	0.000	0.000
306	B	1302	SER	0	-0.021	-0.030	44.331	0.000	0.000	0.000	0.000	0.000
307	B	1303	ILE	0	-0.062	-0.022	46.684	0.000	0.000	0.000	0.000	0.000
308	B	1304	GLY	0	0.033	0.019	44.164	-0.001	-0.001	0.000	0.000	0.000
309	B	1305	ASN	0	-0.006	-0.011	37.140	0.000	0.000	0.000	0.000	0.000
310	B	1306	MET	0	0.054	0.034	40.722	0.000	0.000	0.000	0.000	0.000
311	B	1307	ASN	0	-0.010	-0.008	35.498	0.003	0.003	0.000	0.000	0.000
312	B	1308	THR	0	-0.054	-0.009	38.758	0.000	0.000	0.000	0.000	0.000
313	B	1309	PHE	0	0.053	0.007	38.191	0.002	0.002	0.000	0.000	0.000
314	B	1310	GLU	-1	-0.857	-0.943	42.325	-0.054	-0.054	0.000	0.000	0.000
315	B	1311	SER	0	0.032	0.032	43.123	0.003	0.003	0.000	0.000	0.000
316	B	1312	ILE	0	-0.022	0.002	41.512	0.003	0.003	0.000	0.000	0.000
317	B	1313	LEU	0	-0.039	-0.022	45.600	0.003	0.003	0.000	0.000	0.000
318	B	1314	TRP	0	0.000	-0.020	46.112	0.002	0.002	0.000	0.000	0.000
319	B	1315	ASP	-1	-0.728	-0.848	46.931	-0.041	-0.041	0.000	0.000	0.000
320	B	1316	GLU	-1	-0.821	-0.906	49.975	-0.034	-0.034	0.000	0.000	0.000
321	B	1317	ILE	0	-0.027	-0.035	51.805	0.002	0.002	0.000	0.000	0.000
322	B	1318	TYR	0	-0.017	-0.026	53.225	0.002	0.002	0.000	0.000	0.000
323	B	1319	GLU	-1	-0.817	-0.899	53.801	-0.030	-0.030	0.000	0.000	0.000
324	B	1320	TYR	0	-0.020	-0.024	55.646	0.002	0.002	0.000	0.000	0.000
325	B	1321	ILE	0	-0.017	0.032	57.400	0.001	0.001	0.000	0.000	0.000
326	B	1322	PHE	0	-0.006	-0.003	58.025	0.001	0.001	0.000	0.000	0.000
327	B	1323	SER	0	-0.132	-0.101	59.824	0.001	0.001	0.000	0.000	0.000
328	B	1324	TYR	0	0.020	0.005	61.640	0.001	0.001	0.000	0.000	0.000
329	B	1325	ASP	-1	-0.806	-0.875	64.062	-0.021	-0.021	0.000	0.000	0.000
330	B	1326	PRO	0	0.026	0.027	64.788	0.000	0.000	0.000	0.000	0.000
331	B	1327	LYS	1	0.845	0.885	66.242	0.021	0.021	0.000	0.000	0.000
332	B	1328	PHE	0	0.009	0.031	56.843	0.000	0.000	0.000	0.000	0.000
333	B	1329	LYS	1	0.786	0.887	60.110	0.022	0.022	0.000	0.000	0.000
334	B	1330	GLY	0	0.025	0.015	56.744	0.000	0.000	0.000	0.000	0.000
335	B	1331	PHE	0	0.029	0.026	52.476	0.001	0.001	0.000	0.000	0.000
336	B	1332	SER	0	0.016	-0.019	51.867	-0.001	-0.001	0.000	0.000	0.000
337	B	1333	SER	0	0.001	0.014	48.437	0.000	0.000	0.000	0.000	0.000
338	B	1334	ILE	0	0.093	0.059	47.120	-0.002	-0.002	0.000	0.000	0.000
339	B	1335	LEU	0	-0.057	-0.031	47.528	-0.001	-0.001	0.000	0.000	0.000
340	B	1336	PRO	0	0.026	0.002	43.190	-0.001	-0.001	0.000	0.000	0.000
341	B	1337	GLN	0	0.050	0.010	43.202	-0.003	-0.003	0.000	0.000	0.000
342	B	1338	LYS	1	0.864	0.920	44.248	0.033	0.033	0.000	0.000	0.000
343	B	1339	ILE	0	-0.028	-0.009	42.876	0.000	0.000	0.000	0.000	0.000
344	B	1340	TYR	0	-0.024	-0.021	37.193	-0.001	-0.001	0.000	0.000	0.000
345	B	1341	HIS	0	0.032	0.021	41.076	-0.004	-0.004	0.000	0.000	0.000
346	B	1342	ALA	0	-0.002	-0.010	43.250	-0.001	-0.001	0.000	0.000	0.000
347	B	1343	SER	0	-0.010	-0.011	38.140	0.000	0.000	0.000	0.000	0.000
348	B	1344	LEU	0	0.022	0.013	37.378	-0.002	-0.002	0.000	0.000	0.000
349	B	1345	LEU	0	-0.040	-0.010	40.128	0.000	0.000	0.000	0.000	0.000
350	B	1346	GLN	0	0.021	0.010	39.064	0.002	0.002	0.000	0.000	0.000
351	B	1347	GLU	-1	-0.961	-0.970	34.207	-0.074	-0.074	0.000	0.000	0.000
352	B	1348	GLN	0	-0.070	-0.031	37.777	-0.003	-0.003	0.000	0.000	0.000
353	B	1349	GLY	0	0.002	-0.001	40.085	0.002	0.002	0.000	0.000	0.000
354	B	1350	LEU	0	-0.050	-0.017	41.940	0.003	0.003	0.000	0.000	0.000
355	B	1351	ASN	0	0.072	0.009	43.592	-0.001	-0.001	0.000	0.000	0.000
356	B	1352	SER	0	-0.026	-0.003	46.255	0.001	0.001	0.000	0.000	0.000
357	B	1353	LEU	0	0.020	-0.009	48.291	0.002	0.002	0.000	0.000	0.000
358	B	1354	GLY	0	0.079	0.047	46.571	0.000	0.000	0.000	0.000	0.000
359	B	1355	THR	0	0.038	0.017	47.354	0.001	0.001	0.000	0.000	0.000
360	B	1356	LYS	1	0.905	0.959	49.986	0.030	0.030	0.000	0.000	0.000
361	B	1357	TYR	0	0.016	0.000	48.567	0.001	0.001	0.000	0.000	0.000
362	B	1358	THR	0	0.068	0.028	46.784	0.001	0.001	0.000	0.000	0.000
363	B	1359	ASP	-1	-0.913	-0.945	49.638	-0.026	-0.026	0.000	0.000	0.000
364	B	1360	TYR	0	-0.049	-0.030	53.022	0.001	0.001	0.000	0.000	0.000
365	B	1361	LEU	0	0.047	0.011	48.123	0.001	0.001	0.000	0.000	0.000
366	B	1362	SER	0	0.010	0.015	51.904	0.001	0.001	0.000	0.000	0.000
367	B	1363	SER	0	-0.144	-0.082	53.268	0.001	0.001	0.000	0.000	0.000
368	B	1364	SER	0	-0.019	-0.009	53.515	0.000	0.000	0.000	0.000	0.000
369	B	1365	VAL	0	0.083	0.042	50.387	0.001	0.001	0.000	0.000	0.000
370	B	1366	ARG	1	0.926	0.944	53.564	0.024	0.024	0.000	0.000	0.000
371	B	1367	LYS	1	0.893	0.973	56.233	0.023	0.023	0.000	0.000	0.000
372	B	1368	LEU	0	0.065	0.045	52.600	0.000	0.000	0.000	0.000	0.000
373	B	1369	PRO	0	0.048	0.026	55.702	0.001	0.001	0.000	0.000	0.000
374	B	1370	LYS	1	0.803	0.894	54.725	0.022	0.022	0.000	0.000	0.000
375	B	1371	LYS	1	0.918	0.951	53.688	0.022	0.022	0.000	0.000	0.000
376	B	1372	ASP	-1	-0.850	-0.902	52.014	-0.025	-0.025	0.000	0.000	0.000
377	B	1373	ILE	0	0.061	0.013	45.874	0.000	0.000	0.000	0.000	0.000
378	B	1374	LEU	0	0.035	0.010	46.705	-0.001	-0.001	0.000	0.000	0.000
379	B	1375	THR	0	0.002	-0.007	47.908	-0.001	-0.001	0.000	0.000	0.000
380	B	1376	ILE	0	0.016	0.023	46.676	0.000	0.000	0.000	0.000	0.000
381	B	1377	ASN	0	0.008	-0.003	43.585	0.000	0.000	0.000	0.000	0.000
382	B	1378	LEU	0	0.071	0.036	44.549	-0.001	-0.001	0.000	0.000	0.000
383	B	1379	THR	0	-0.039	-0.024	46.470	0.000	0.000	0.000	0.000	0.000
384	B	1380	ARG	1	0.876	0.949	39.947	0.041	0.041	0.000	0.000	0.000
385	B	1381	GLU	-1	-0.904	-0.968	40.766	-0.046	-0.046	0.000	0.000	0.000
386	B	1382	LEU	0	-0.016	0.002	42.836	-0.001	-0.001	0.000	0.000	0.000
387	B	1383	SER	0	-0.013	-0.014	45.311	0.001	0.001	0.000	0.000	0.000
388	B	1384	GLU	-1	-0.931	-0.945	38.472	-0.044	-0.044	0.000	0.000	0.000
389	B	1385	VAL	0	-0.034	-0.026	40.989	-0.001	-0.001	0.000	0.000	0.000
390	B	1386	ALA	0	0.003	-0.011	42.579	0.000	0.000	0.000	0.000	0.000
391	B	1387	SER	0	-0.041	-0.021	42.751	0.001	0.001	0.000	0.000	0.000
392	B	1388	ARG	1	0.878	0.936	37.760	0.054	0.054	0.000	0.000	0.000
393	B	1389	LEU	0	-0.057	0.002	41.653	-0.001	-0.001	0.000	0.000	0.000
394	B	1390	SER	0	-0.082	-0.046	43.997	0.003	0.003	0.000	0.000	0.000
395	B	1391	NME	0	0.012	0.020	43.958	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:987:ACE )