FMO DATABASE

FMODB ID: 5N2MZ

Calculation Name: 5VE6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VE6

Chain ID: A

ChEMBL ID:

UniProt ID: Q86YV5

Base Structure: X-ray

Registration Date: 2023-09-26

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5462959.272867
FMO2-HF: Nuclear repulsion	5321331.874241
FMO2-HF: Total energy	-141627.398626
FMO2-MP2: Total energy	-142029.336256

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:944:ASN)

Summations of interaction energy for fragment #1(A:944:ASN)

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.
-36.448	-36.971	10.861	-5.255	-5.084	0.049

Interaction energy analysis for fragmet #1(A:944:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.009

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	946	SER	0	0.011	0.017	3.038	-2.166	0.916	-0.008	-1.321	-1.753	-0.001
4	A	947	SER	0	0.020	0.022	4.564	1.094	1.278	-0.001	-0.015	-0.169	0.000
5	A	948	LYS	1	0.980	0.974	6.592	0.363	0.363	0.000	0.000	0.000	0.000
6	A	949	GLU	-1	-0.785	-0.850	9.647	0.601	0.601	0.000	0.000	0.000	0.000
7	A	950	GLY	0	0.018	0.026	6.388	0.264	0.264	0.000	0.000	0.000	0.000
8	A	951	THR	0	-0.105	-0.092	5.430	1.642	1.642	0.000	0.000	0.000	0.000
9	A	952	TYR	0	0.044	-0.010	6.908	0.524	0.524	0.000	0.000	0.000	0.000
10	A	953	ALA	0	0.036	0.032	9.278	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	954	LYS	1	0.895	0.949	1.771	-35.662	-39.451	10.870	-3.919	-3.162	0.050
12	A	955	LEU	0	-0.040	-0.028	7.672	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	956	GLY	0	0.063	0.037	10.277	-0.229	-0.229	0.000	0.000	0.000	0.000
14	A	957	GLY	0	0.021	0.015	11.260	-0.256	-0.256	0.000	0.000	0.000	0.000
15	A	958	LEU	0	-0.037	-0.041	8.794	-0.226	-0.226	0.000	0.000	0.000	0.000
16	A	959	TYR	0	0.024	0.018	12.446	-0.198	-0.198	0.000	0.000	0.000	0.000
17	A	960	THR	0	0.035	0.019	15.238	-0.210	-0.210	0.000	0.000	0.000	0.000
18	A	961	GLN	0	-0.043	-0.007	13.838	-0.319	-0.319	0.000	0.000	0.000	0.000
19	A	962	SER	0	-0.096	-0.131	16.049	-0.123	-0.123	0.000	0.000	0.000	0.000
20	A	963	LEU	0	0.059	0.019	17.905	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	964	ALA	0	0.042	0.033	19.843	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	965	ARG	1	0.910	0.964	15.768	-1.295	-1.295	0.000	0.000	0.000	0.000
23	A	966	LEU	0	-0.039	-0.030	21.586	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	967	VAL	0	0.019	0.017	23.791	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	968	ALA	0	0.028	0.020	24.795	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	969	LYS	1	0.955	0.968	22.435	-0.717	-0.717	0.000	0.000	0.000	0.000
27	A	970	CYS	0	-0.048	-0.023	27.370	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	971	GLU	-1	-0.950	-0.971	29.458	0.393	0.393	0.000	0.000	0.000	0.000
29	A	972	ASP	-1	-0.971	-0.988	30.320	0.365	0.365	0.000	0.000	0.000	0.000
30	A	973	LEU	0	-0.073	-0.032	30.468	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	974	PHE	0	-0.043	-0.028	32.456	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	975	MET	0	-0.042	0.006	35.334	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	976	GLY	0	0.014	0.018	35.842	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	984	PHE	0	-0.032	-0.024	51.256	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	985	ASN	0	-0.033	-0.029	55.286	0.000	0.000	0.000	0.000	0.000	0.000
36	A	986	GLU	-1	-0.790	-0.910	58.708	0.100	0.100	0.000	0.000	0.000	0.000
37	A	987	ASN	0	-0.023	-0.015	61.786	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	988	ASN	0	-0.012	-0.011	57.229	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	989	TRP	0	0.071	0.044	58.485	0.004	0.004	0.000	0.000	0.000	0.000
40	A	990	SER	0	0.008	-0.001	60.901	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	991	LEU	0	-0.050	-0.013	56.313	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	992	PHE	0	-0.021	0.011	54.099	0.003	0.003	0.000	0.000	0.000	0.000
43	A	993	LYS	1	0.919	0.958	58.449	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	994	LEU	0	0.035	0.019	58.750	0.004	0.004	0.000	0.000	0.000	0.000
45	A	995	THR	0	0.008	0.002	55.856	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	996	CYS	0	-0.068	-0.025	59.285	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	997	ASN	0	0.035	0.015	61.834	0.001	0.001	0.000	0.000	0.000	0.000
48	A	998	LYS	1	0.902	0.944	61.804	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	999	PRO	0	0.058	0.040	60.026	0.003	0.003	0.000	0.000	0.000	0.000
50	A	1000	CYS	0	-0.090	-0.045	54.198	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	1001	CYS	0	-0.033	-0.008	53.303	0.003	0.003	0.000	0.000	0.000	0.000
52	A	1002	ASP	-1	-0.876	-0.947	56.569	0.110	0.110	0.000	0.000	0.000	0.000
53	A	1003	SER	0	0.008	0.005	55.561	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1004	GLY	0	-0.002	0.028	57.545	0.001	0.001	0.000	0.000	0.000	0.000
55	A	1005	ASP	-1	-0.917	-0.967	56.919	0.125	0.125	0.000	0.000	0.000	0.000
56	A	1006	ALA	0	-0.012	-0.019	57.158	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	1007	ILE	0	-0.041	-0.002	58.883	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1008	TYR	0	0.038	0.013	53.165	0.004	0.004	0.000	0.000	0.000	0.000
59	A	1009	TYR	0	0.006	-0.024	57.269	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	1010	CYS	0	-0.026	0.011	54.156	0.004	0.004	0.000	0.000	0.000	0.000
61	A	1011	ALA	0	0.002	-0.007	54.682	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	1012	THR	0	-0.014	-0.004	54.091	0.005	0.005	0.000	0.000	0.000	0.000
63	A	1013	CYS	0	0.013	0.014	52.949	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	1014	SER	0	0.010	-0.003	54.139	0.002	0.002	0.000	0.000	0.000	0.000
65	A	1015	GLU	-1	-0.967	-0.997	52.763	0.134	0.134	0.000	0.000	0.000	0.000
66	A	1016	ASP	-1	-0.873	-0.871	47.959	0.180	0.180	0.000	0.000	0.000	0.000
67	A	1017	PRO	0	0.019	0.023	50.593	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	1018	GLY	0	-0.028	-0.025	48.615	0.005	0.005	0.000	0.000	0.000	0.000
69	A	1019	SER	0	-0.122	-0.111	46.830	0.005	0.005	0.000	0.000	0.000	0.000
70	A	1020	THR	0	-0.059	-0.039	48.601	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	1021	TYR	0	0.043	0.013	48.606	0.005	0.005	0.000	0.000	0.000	0.000
72	A	1022	ALA	0	-0.013	-0.017	51.652	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	1023	VAL	0	-0.015	-0.012	53.193	0.001	0.001	0.000	0.000	0.000	0.000
74	A	1024	LYS	1	0.894	0.954	53.091	-0.149	-0.149	0.000	0.000	0.000	0.000
75	A	1025	ILE	0	0.004	0.006	56.744	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1026	CYS	0	-0.006	-0.012	58.725	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1027	LYS	1	0.899	0.952	60.855	-0.108	-0.108	0.000	0.000	0.000	0.000
78	A	1028	ALA	0	-0.035	-0.005	62.601	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1029	PRO	0	0.006	0.011	64.402	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	1040	SER	0	-0.028	-0.020	48.316	0.002	0.002	0.000	0.000	0.000	0.000
81	A	1041	VAL	0	0.046	0.020	44.143	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1042	PRO	0	-0.051	-0.026	40.332	0.002	0.002	0.000	0.000	0.000	0.000
83	A	1043	VAL	0	-0.008	-0.004	39.234	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	1044	HIS	0	0.053	0.029	36.044	0.006	0.006	0.000	0.000	0.000	0.000
85	A	1045	PHE	0	0.066	0.020	36.813	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	1046	ASN	0	-0.077	-0.051	38.513	0.004	0.004	0.000	0.000	0.000	0.000
87	A	1047	ILE	0	0.006	0.007	41.285	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	1048	GLN	0	0.084	0.053	43.729	0.000	0.000	0.000	0.000	0.000	0.000
89	A	1049	GLN	0	0.025	0.005	43.100	0.007	0.007	0.000	0.000	0.000	0.000
90	A	1050	ASP	-1	-0.838	-0.910	46.724	0.157	0.157	0.000	0.000	0.000	0.000
91	A	1051	CYS	0	-0.116	-0.074	49.290	0.008	0.008	0.000	0.000	0.000	0.000
92	A	1052	GLY	0	0.025	0.013	50.797	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1053	HIS	0	-0.055	-0.025	54.298	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1054	PHE	0	-0.006	-0.006	57.548	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1055	VAL	0	0.020	0.022	61.320	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1056	ALA	0	-0.005	0.003	64.114	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1057	SER	0	-0.006	-0.006	66.083	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	1058	VAL	0	-0.014	-0.021	65.102	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1059	PRO	0	0.041	0.013	68.347	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1060	SER	0	0.034	0.013	69.214	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1061	SER	0	-0.048	-0.025	69.897	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1062	MET	0	-0.018	-0.004	64.154	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1063	LEU	0	0.021	0.036	64.826	0.004	0.004	0.000	0.000	0.000	0.000
104	A	1064	SER	0	-0.019	-0.011	65.072	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1082	ALA	0	0.014	-0.003	76.359	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1083	GLN	0	-0.046	-0.029	74.454	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1084	GLU	-1	-0.893	-0.933	72.471	0.083	0.083	0.000	0.000	0.000	0.000
108	A	1085	GLN	0	-0.030	-0.022	69.794	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	1086	ASP	-1	-0.869	-0.919	68.967	0.087	0.087	0.000	0.000	0.000	0.000
110	A	1087	CYS	0	-0.061	-0.023	64.133	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1088	VAL	0	0.044	0.021	59.737	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1089	VAL	0	-0.024	-0.009	59.164	0.003	0.003	0.000	0.000	0.000	0.000
113	A	1090	VAL	0	0.001	-0.010	53.637	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1091	ILE	0	-0.003	0.010	52.280	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1092	THR	0	0.002	-0.002	49.229	0.004	0.004	0.000	0.000	0.000	0.000
116	A	1093	ARG	1	0.978	0.982	44.688	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	1094	GLU	-1	-0.861	-0.914	43.757	0.214	0.214	0.000	0.000	0.000	0.000
118	A	1095	VAL	0	0.000	-0.015	47.462	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	1096	PRO	0	-0.027	-0.009	49.226	0.005	0.005	0.000	0.000	0.000	0.000
120	A	1097	HIS	0	-0.026	-0.022	49.950	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	1098	GLN	0	0.043	0.017	50.362	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	1099	THR	0	0.034	0.018	51.417	0.007	0.007	0.000	0.000	0.000	0.000
123	A	1100	ALA	0	-0.003	-0.007	49.640	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1101	SER	0	0.017	0.014	51.267	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1102	ASP	-1	-0.832	-0.916	54.546	0.125	0.125	0.000	0.000	0.000	0.000
126	A	1103	PHE	0	0.010	0.007	48.300	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1104	VAL	0	-0.001	0.036	52.097	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1105	ARG	1	0.864	0.956	53.924	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	1106	ASP	-1	-0.889	-0.934	55.463	0.115	0.115	0.000	0.000	0.000	0.000
130	A	1107	SER	0	-0.060	-0.076	52.322	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1108	ALA	0	0.001	-0.005	53.945	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1109	ALA	0	0.028	0.006	55.960	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1110	SER	0	-0.002	0.005	51.396	0.002	0.002	0.000	0.000	0.000	0.000
134	A	1111	HIS	0	-0.024	0.000	50.290	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1112	GLN	0	-0.013	-0.021	52.327	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	1113	ALA	0	-0.038	-0.010	53.976	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1114	GLU	-1	-0.969	-0.985	48.712	0.141	0.141	0.000	0.000	0.000	0.000
138	A	1115	PRO	0	0.031	0.010	49.027	0.008	0.008	0.000	0.000	0.000	0.000
139	A	1116	GLU	-1	-0.931	-0.978	41.665	0.186	0.186	0.000	0.000	0.000	0.000
140	A	1117	ALA	0	0.003	0.004	44.007	0.011	0.011	0.000	0.000	0.000	0.000
141	A	1118	TYR	0	-0.016	-0.015	44.643	0.009	0.009	0.000	0.000	0.000	0.000
142	A	1119	GLU	-1	-0.731	-0.854	45.503	0.160	0.160	0.000	0.000	0.000	0.000
143	A	1120	ARG	1	0.920	0.959	35.042	-0.250	-0.250	0.000	0.000	0.000	0.000
144	A	1121	ARG	1	0.919	0.968	41.273	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	1122	VAL	0	0.030	0.014	43.201	0.008	0.008	0.000	0.000	0.000	0.000
146	A	1123	CYS	0	-0.026	-0.010	39.704	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1124	PHE	0	0.004	-0.002	35.414	0.015	0.015	0.000	0.000	0.000	0.000
148	A	1125	LEU	0	-0.024	-0.006	39.928	0.010	0.010	0.000	0.000	0.000	0.000
149	A	1126	LEU	0	0.055	0.025	42.216	0.004	0.004	0.000	0.000	0.000	0.000
150	A	1127	LEU	0	-0.023	-0.005	34.459	0.007	0.007	0.000	0.000	0.000	0.000
151	A	1128	GLN	0	-0.024	-0.022	38.379	0.011	0.011	0.000	0.000	0.000	0.000
152	A	1129	LEU	0	0.051	0.030	39.569	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1130	CYS	0	-0.032	-0.019	38.934	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	1131	ASN	0	-0.016	-0.016	35.271	0.012	0.012	0.000	0.000	0.000	0.000
155	A	1132	GLY	0	0.037	0.027	37.930	0.005	0.005	0.000	0.000	0.000	0.000
156	A	1133	LEU	0	0.033	0.012	41.003	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1134	GLU	-1	-0.963	-0.986	35.636	0.300	0.300	0.000	0.000	0.000	0.000
158	A	1135	HIS	0	0.015	0.011	36.720	0.010	0.010	0.000	0.000	0.000	0.000
159	A	1136	LEU	0	-0.013	0.006	39.329	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	1137	LYS	1	0.902	0.957	41.755	-0.208	-0.208	0.000	0.000	0.000	0.000
161	A	1138	GLU	-1	-0.956	-0.975	35.717	0.299	0.299	0.000	0.000	0.000	0.000
162	A	1139	HIS	1	0.804	0.894	37.955	-0.258	-0.258	0.000	0.000	0.000	0.000
163	A	1140	GLY	0	-0.008	0.009	42.630	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	1141	ILE	0	0.003	0.007	45.509	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	1142	ILE	0	-0.068	-0.033	46.545	0.007	0.007	0.000	0.000	0.000	0.000
166	A	1143	HIS	0	0.030	0.007	48.697	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	1144	ARG	1	0.902	0.943	50.717	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	1145	ASP	-1	-0.868	-0.930	53.902	0.125	0.125	0.000	0.000	0.000	0.000
169	A	1146	LEU	0	-0.089	-0.026	47.864	0.005	0.005	0.000	0.000	0.000	0.000
170	A	1147	CYS	0	0.074	0.043	52.095	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1148	LEU	0	0.012	-0.009	51.006	0.007	0.007	0.000	0.000	0.000	0.000
172	A	1149	GLU	-1	-0.865	-0.944	52.836	0.130	0.130	0.000	0.000	0.000	0.000
173	A	1150	ASN	0	0.028	0.021	52.599	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1151	LEU	0	-0.065	-0.027	47.366	0.010	0.010	0.000	0.000	0.000	0.000
175	A	1152	LEU	0	0.009	-0.005	48.696	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	1153	LEU	0	-0.036	-0.018	46.133	0.012	0.012	0.000	0.000	0.000	0.000
177	A	1154	VAL	0	0.040	0.011	44.937	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	1155	HIS	0	0.013	0.012	44.532	0.007	0.007	0.000	0.000	0.000	0.000
179	A	1156	CYS	0	-0.021	-0.015	39.047	0.008	0.008	0.000	0.000	0.000	0.000
180	A	1157	THR	0	-0.015	0.001	39.685	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1158	LEU	0	0.036	0.026	35.324	0.005	0.005	0.000	0.000	0.000	0.000
182	A	1208	GLN	0	-0.009	-0.020	40.588	0.004	0.004	0.000	0.000	0.000	0.000
183	A	1209	LEU	0	-0.023	-0.017	38.004	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	1210	PRO	0	-0.033	0.007	41.376	0.007	0.007	0.000	0.000	0.000	0.000
185	A	1211	ARG	1	0.886	0.924	40.967	-0.232	-0.232	0.000	0.000	0.000	0.000
186	A	1212	LEU	0	-0.040	-0.010	41.928	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	1213	ILE	0	0.008	-0.006	42.818	0.012	0.012	0.000	0.000	0.000	0.000
188	A	1214	ILE	0	-0.038	-0.010	43.794	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	1215	SER	0	-0.050	-0.014	47.055	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1216	ASN	0	-0.017	-0.035	48.785	0.004	0.004	0.000	0.000	0.000	0.000
191	A	1217	PHE	0	0.007	0.007	51.157	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	1239	LEU	0	-0.018	-0.024	63.675	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1240	ALA	0	-0.001	0.002	67.107	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1241	PRO	0	-0.022	-0.007	63.022	0.003	0.003	0.000	0.000	0.000	0.000
195	A	1242	GLU	-1	-0.905	-0.955	58.848	0.107	0.107	0.000	0.000	0.000	0.000
196	A	1243	ILE	0	-0.011	-0.003	61.452	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1244	VAL	0	0.002	0.012	56.155	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1245	SER	0	0.015	0.005	55.659	0.004	0.004	0.000	0.000	0.000	0.000
199	A	1246	ALA	0	0.074	0.013	51.965	0.003	0.003	0.000	0.000	0.000	0.000
200	A	1247	SER	0	-0.057	-0.029	50.676	0.008	0.008	0.000	0.000	0.000	0.000
201	A	1248	GLN	0	0.034	0.003	50.430	0.005	0.005	0.000	0.000	0.000	0.000
202	A	1249	TYR	0	0.069	0.028	51.644	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1250	ARG	1	0.860	0.937	43.405	-0.183	-0.183	0.000	0.000	0.000	0.000
204	A	1251	LYS	1	0.750	0.890	43.814	-0.164	-0.164	0.000	0.000	0.000	0.000
205	A	1252	PHE	0	0.050	0.030	47.970	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	1253	ASP	-1	-0.788	-0.907	46.066	0.176	0.176	0.000	0.000	0.000	0.000
207	A	1254	GLU	-1	-0.858	-0.914	43.686	0.195	0.195	0.000	0.000	0.000	0.000
208	A	1255	PHE	0	0.017	0.009	46.571	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1256	GLN	0	0.061	0.022	50.162	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	1257	THR	0	-0.025	-0.052	44.565	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1258	GLY	0	-0.005	-0.007	47.997	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1259	ILE	0	0.009	0.006	49.122	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	1260	LEU	0	0.032	0.014	48.756	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1261	ILE	0	-0.054	-0.021	45.243	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1262	TYR	0	-0.051	-0.051	48.992	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1263	GLU	-1	-0.864	-0.933	52.447	0.127	0.127	0.000	0.000	0.000	0.000
217	A	1264	LEU	0	-0.037	-0.018	47.029	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1265	LEU	0	-0.073	-0.024	47.618	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1266	HIS	1	0.793	0.880	51.452	-0.136	-0.136	0.000	0.000	0.000	0.000
220	A	1267	GLN	0	-0.033	-0.011	54.286	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	1268	PRO	0	0.010	0.014	56.323	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1269	ASN	0	0.105	0.029	56.783	0.004	0.004	0.000	0.000	0.000	0.000
223	A	1270	PRO	0	0.012	0.011	55.136	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1271	PHE	0	0.024	0.011	55.239	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	1272	GLU	-1	-0.859	-0.903	60.324	0.099	0.099	0.000	0.000	0.000	0.000
226	A	1273	VAL	0	-0.084	-0.039	61.780	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	1274	ARG	1	0.882	0.944	59.081	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	1275	ALA	0	0.048	0.018	63.296	0.002	0.002	0.000	0.000	0.000	0.000
229	A	1276	GLN	0	-0.011	-0.015	63.673	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1277	LEU	0	-0.013	-0.002	58.180	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1278	ARG	1	0.894	0.936	61.052	-0.085	-0.085	0.000	0.000	0.000	0.000
232	A	1279	GLU	-1	-0.977	-0.978	63.483	0.075	0.075	0.000	0.000	0.000	0.000
233	A	1280	ARG	1	0.901	0.943	63.360	-0.078	-0.078	0.000	0.000	0.000	0.000
234	A	1281	ASP	-1	-0.933	-0.954	58.430	0.100	0.100	0.000	0.000	0.000	0.000
235	A	1282	TYR	0	-0.041	-0.009	54.379	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	1283	ARG	1	0.960	0.972	50.067	-0.112	-0.112	0.000	0.000	0.000	0.000
237	A	1284	GLN	0	0.002	-0.020	47.567	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1285	GLU	-1	-0.859	-0.934	52.734	0.110	0.110	0.000	0.000	0.000	0.000
239	A	1286	ASP	-1	-0.933	-0.969	54.699	0.089	0.089	0.000	0.000	0.000	0.000
240	A	1287	LEU	0	-0.073	-0.019	52.169	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1288	PRO	0	-0.040	-0.014	55.308	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1289	PRO	0	0.000	0.010	53.363	0.005	0.005	0.000	0.000	0.000	0.000
243	A	1290	LEU	0	0.011	0.001	49.234	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1291	PRO	0	-0.015	0.000	52.673	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1292	ALA	0	0.015	-0.006	50.083	0.006	0.006	0.000	0.000	0.000	0.000
246	A	1293	LEU	0	-0.013	0.003	50.273	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	1294	SER	0	-0.013	-0.018	45.565	0.004	0.004	0.000	0.000	0.000	0.000
248	A	1295	LEU	0	0.002	-0.014	40.483	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	1296	TYR	0	-0.008	0.007	38.889	0.012	0.012	0.000	0.000	0.000	0.000
250	A	1297	SER	0	0.037	0.008	43.418	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1298	PRO	0	0.005	0.004	44.815	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	1299	GLY	0	0.000	-0.006	42.257	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1300	LEU	0	0.021	-0.001	43.186	0.005	0.005	0.000	0.000	0.000	0.000
254	A	1301	GLN	0	0.062	0.037	45.035	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	1302	GLN	0	-0.036	-0.011	43.176	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	1303	LEU	0	-0.024	-0.021	41.256	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1304	ALA	0	0.041	0.016	44.362	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1305	HIS	0	-0.016	-0.018	47.852	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	1306	LEU	0	-0.077	-0.030	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1307	LEU	0	-0.051	-0.020	43.683	0.003	0.003	0.000	0.000	0.000	0.000
261	A	1308	LEU	0	0.011	0.010	47.095	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	1309	GLU	-1	-0.874	-0.950	48.841	0.121	0.121	0.000	0.000	0.000	0.000
263	A	1310	ALA	0	0.059	0.038	50.806	0.003	0.003	0.000	0.000	0.000	0.000
264	A	1311	ASP	-1	-0.812	-0.890	51.105	0.123	0.123	0.000	0.000	0.000	0.000
265	A	1312	PRO	0	-0.014	-0.015	50.080	0.007	0.007	0.000	0.000	0.000	0.000
266	A	1313	ILE	0	-0.033	-0.017	46.950	0.008	0.008	0.000	0.000	0.000	0.000
267	A	1314	LYS	1	0.799	0.881	46.035	-0.115	-0.115	0.000	0.000	0.000	0.000
268	A	1315	ARG	1	0.854	0.957	45.886	-0.140	-0.140	0.000	0.000	0.000	0.000
269	A	1316	ILE	0	0.027	0.033	40.838	0.007	0.007	0.000	0.000	0.000	0.000
270	A	1317	ARG	1	0.896	0.938	35.244	-0.258	-0.258	0.000	0.000	0.000	0.000
271	A	1318	ILE	0	0.078	0.032	39.640	0.005	0.005	0.000	0.000	0.000	0.000
272	A	1319	GLY	0	0.050	0.033	36.675	0.008	0.008	0.000	0.000	0.000	0.000
273	A	1320	GLU	-1	-0.956	-1.000	35.781	0.245	0.245	0.000	0.000	0.000	0.000
274	A	1321	ALA	0	0.070	0.036	37.263	0.004	0.004	0.000	0.000	0.000	0.000
275	A	1322	LYS	1	0.980	1.009	32.228	-0.357	-0.357	0.000	0.000	0.000	0.000
276	A	1323	ARG	1	0.915	0.955	31.585	-0.303	-0.303	0.000	0.000	0.000	0.000
277	A	1324	VAL	0	-0.013	0.004	34.118	0.008	0.008	0.000	0.000	0.000	0.000
278	A	1325	LEU	0	0.044	0.016	36.835	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1326	GLN	0	0.017	0.005	30.735	0.003	0.003	0.000	0.000	0.000	0.000
280	A	1327	CYS	0	-0.063	-0.033	32.961	0.010	0.010	0.000	0.000	0.000	0.000
281	A	1328	LEU	0	-0.028	-0.012	33.975	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	1329	LEU	0	-0.022	0.025	34.815	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	1330	TRP	0	0.014	-0.021	30.285	0.008	0.008	0.000	0.000	0.000	0.000
284	A	1331	GLY	0	-0.023	-0.008	30.349	0.014	0.014	0.000	0.000	0.000	0.000
285	A	1332	PRO	0	-0.029	-0.007	28.642	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	1333	ARG	1	0.956	0.971	31.197	-0.259	-0.259	0.000	0.000	0.000	0.000
287	A	1334	ARG	1	0.889	0.948	33.888	-0.164	-0.164	0.000	0.000	0.000	0.000
288	A	1335	GLU	-1	-0.885	-0.932	32.599	0.187	0.187	0.000	0.000	0.000	0.000
289	A	1346	ALA	0	0.050	0.012	25.389	0.004	0.004	0.000	0.000	0.000	0.000
290	A	1347	LEU	0	0.033	0.014	25.840	0.009	0.009	0.000	0.000	0.000	0.000
291	A	1348	CYS	0	0.011	-0.012	23.953	0.012	0.012	0.000	0.000	0.000	0.000
292	A	1349	GLY	0	0.050	0.039	21.427	0.048	0.048	0.000	0.000	0.000	0.000
293	A	1350	THR	0	0.034	0.007	21.984	0.031	0.031	0.000	0.000	0.000	0.000
294	A	1351	LEU	0	-0.033	-0.009	24.490	0.020	0.020	0.000	0.000	0.000	0.000
295	A	1352	HIS	0	0.020	0.005	19.061	0.050	0.050	0.000	0.000	0.000	0.000
296	A	1353	ASN	0	0.025	0.023	19.965	0.103	0.103	0.000	0.000	0.000	0.000
297	A	1354	TRP	0	0.001	0.012	21.036	0.035	0.035	0.000	0.000	0.000	0.000
298	A	1355	ILE	0	0.002	-0.009	20.529	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	1356	ASP	-1	-0.909	-0.951	16.501	1.057	1.057	0.000	0.000	0.000	0.000
300	A	1357	MET	0	-0.036	-0.021	19.111	0.026	0.026	0.000	0.000	0.000	0.000
301	A	1358	LYS	1	0.940	0.966	21.361	-0.415	-0.415	0.000	0.000	0.000	0.000
302	A	1359	ARG	1	0.883	0.949	17.700	-0.970	-0.970	0.000	0.000	0.000	0.000
303	A	1360	ALA	0	0.000	0.007	18.356	0.014	0.014	0.000	0.000	0.000	0.000
304	A	1361	LEU	0	0.007	-0.003	19.849	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	1362	MET	0	-0.025	0.010	23.063	-0.047	-0.047	0.000	0.000	0.000	0.000
306	A	1363	MET	0	0.045	0.069	16.714	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	1364	MET	0	-0.002	0.019	21.669	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	1365	LYS	1	0.975	0.980	23.289	-0.408	-0.408	0.000	0.000	0.000	0.000
309	A	1366	PHE	0	0.002	-0.013	24.182	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	1367	ALA	0	-0.011	0.001	22.211	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	1368	GLU	-1	-0.920	-0.968	24.313	0.348	0.348	0.000	0.000	0.000	0.000
312	A	1369	LYS	1	0.803	0.895	27.461	-0.387	-0.387	0.000	0.000	0.000	0.000
313	A	1370	ALA	0	0.002	0.022	26.266	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	1371	VAL	0	-0.020	-0.017	26.956	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	1372	ASP	-1	-0.782	-0.872	29.685	0.231	0.231	0.000	0.000	0.000	0.000
316	A	1373	ARG	1	0.823	0.905	30.688	-0.288	-0.288	0.000	0.000	0.000	0.000
317	A	1374	ARG	1	0.939	0.960	35.738	-0.224	-0.224	0.000	0.000	0.000	0.000
318	A	1375	ARG	1	0.813	0.920	30.209	-0.312	-0.312	0.000	0.000	0.000	0.000
319	A	1376	GLY	0	0.068	0.034	33.017	0.009	0.009	0.000	0.000	0.000	0.000
320	A	1377	VAL	0	-0.033	-0.019	29.743	0.004	0.004	0.000	0.000	0.000	0.000
321	A	1378	GLU	-1	-0.892	-0.936	32.408	0.266	0.266	0.000	0.000	0.000	0.000
322	A	1379	LEU	0	0.025	0.006	33.341	0.024	0.024	0.000	0.000	0.000	0.000
323	A	1380	GLU	-1	-0.905	-0.970	34.124	0.283	0.283	0.000	0.000	0.000	0.000
324	A	1381	ASP	-1	-0.827	-0.913	29.756	0.388	0.388	0.000	0.000	0.000	0.000
325	A	1382	TRP	0	0.035	0.023	29.344	0.034	0.034	0.000	0.000	0.000	0.000
326	A	1383	LEU	0	0.029	0.010	29.777	0.026	0.026	0.000	0.000	0.000	0.000
327	A	1384	CYS	0	-0.074	-0.022	29.046	0.019	0.019	0.000	0.000	0.000	0.000
328	A	1385	CYS	0	-0.016	-0.023	25.780	0.044	0.044	0.000	0.000	0.000	0.000
329	A	1386	GLN	0	0.006	0.002	25.694	0.032	0.032	0.000	0.000	0.000	0.000
330	A	1387	TYR	0	-0.038	-0.011	27.415	0.010	0.010	0.000	0.000	0.000	0.000
331	A	1388	LEU	0	-0.001	-0.011	23.570	0.019	0.019	0.000	0.000	0.000	0.000
332	A	1389	ALA	0	-0.002	-0.008	22.060	0.063	0.063	0.000	0.000	0.000	0.000
333	A	1390	SER	0	-0.062	-0.014	22.261	0.042	0.042	0.000	0.000	0.000	0.000
334	A	1391	ALA	0	-0.024	0.006	23.620	-0.037	-0.037	0.000	0.000	0.000	0.000
335	A	1392	GLU	-1	-0.885	-0.953	22.763	0.631	0.631	0.000	0.000	0.000	0.000
336	A	1393	PRO	0	-0.005	-0.016	22.800	-0.055	-0.055	0.000	0.000	0.000	0.000
337	A	1394	GLY	0	0.042	0.014	25.673	-0.042	-0.042	0.000	0.000	0.000	0.000
338	A	1395	ALA	0	0.051	0.017	27.918	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	1396	LEU	0	0.005	-0.002	26.712	-0.028	-0.028	0.000	0.000	0.000	0.000
340	A	1397	LEU	0	0.000	-0.006	29.322	-0.029	-0.029	0.000	0.000	0.000	0.000
341	A	1398	GLN	0	-0.024	-0.015	31.467	-0.027	-0.027	0.000	0.000	0.000	0.000
342	A	1399	SER	0	0.043	0.014	32.937	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	1400	LEU	0	-0.024	-0.010	31.566	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	1401	LYS	1	0.859	0.938	34.730	-0.222	-0.222	0.000	0.000	0.000	0.000
345	A	1402	LEU	0	0.070	0.057	37.731	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	1403	LEU	0	-0.044	-0.016	37.111	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	1404	GLN	0	0.000	0.002	40.355	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	1405	LEU	0	-0.041	-0.021	36.794	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:944:ASN)