FMO DATABASE

FMODB ID: 536KZ

Calculation Name: 2ZD2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZD2

Chain ID: A

ChEMBL ID:

UniProt ID: A1B060

Base Structure: X-ray

Registration Date: 2023-06-20

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2673287.307697
FMO2-HF: Nuclear repulsion	2584352.64621
FMO2-HF: Total energy	-88934.661486
FMO2-MP2: Total energy	-89199.506833

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:1005:SER)

Summations of interaction energy for fragment #1(A:1005:SER)

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.
-1.127	0.661	0.033	-0.709	-1.113	0.004

Interaction energy analysis for fragmet #1(A:1005:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.002

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	1007	TRP	0	0.037	0.010	3.868	0.142	1.315	-0.009	-0.451	-0.713	0.002
4	A	1008	LYS	1	0.783	0.859	6.290	-0.749	-0.749	0.000	0.000	0.000	0.000
5	A	1009	ALA	0	0.016	0.015	5.101	-0.222	-0.146	-0.001	-0.005	-0.070	0.000
6	A	1010	ARG	1	0.916	0.974	6.261	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	1011	ARG	1	0.771	0.890	7.528	-0.461	-0.461	0.000	0.000	0.000	0.000
8	A	1012	PHE	0	-0.081	-0.051	10.834	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	1013	TRP	0	-0.004	0.003	11.898	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	1014	ALA	0	-0.011	-0.006	16.598	0.005	0.005	0.000	0.000	0.000	0.000
11	A	1015	SER	0	-0.082	-0.065	19.118	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	1016	VAL	0	0.014	0.001	18.692	0.025	0.025	0.000	0.000	0.000	0.000
13	A	1017	GLY	0	0.014	0.020	21.746	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	1018	ILE	0	-0.026	-0.012	24.557	0.018	0.018	0.000	0.000	0.000	0.000
15	A	1019	HIS	0	0.023	0.015	27.255	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	1020	LYS	1	0.865	0.936	30.161	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	1021	GLU	-1	-0.847	-0.893	30.646	0.129	0.129	0.000	0.000	0.000	0.000
18	A	1022	GLU	-1	-0.921	-0.970	32.961	0.076	0.076	0.000	0.000	0.000	0.000
19	A	1023	GLY	0	-0.022	-0.012	34.157	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	1024	GLY	0	-0.032	-0.016	31.940	0.006	0.006	0.000	0.000	0.000	0.000
21	A	1025	TRP	0	0.039	0.024	29.546	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	1026	ALA	0	0.006	-0.006	26.431	0.010	0.010	0.000	0.000	0.000	0.000
23	A	1027	VAL	0	0.039	0.023	21.727	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	1028	LEU	0	-0.036	-0.011	22.619	0.014	0.014	0.000	0.000	0.000	0.000
25	A	1029	LEU	0	0.020	0.013	15.925	0.000	0.000	0.000	0.000	0.000	0.000
26	A	1030	ASP	-1	-0.776	-0.879	19.771	0.164	0.164	0.000	0.000	0.000	0.000
27	A	1031	GLU	-1	-0.934	-0.966	22.139	0.115	0.115	0.000	0.000	0.000	0.000
28	A	1032	ARG	1	0.896	0.950	18.952	-0.203	-0.203	0.000	0.000	0.000	0.000
29	A	1033	PRO	0	-0.012	-0.005	21.494	0.019	0.019	0.000	0.000	0.000	0.000
30	A	1034	LEU	0	0.028	0.023	17.159	0.016	0.016	0.000	0.000	0.000	0.000
31	A	1035	ARG	1	0.852	0.916	18.486	-0.328	-0.328	0.000	0.000	0.000	0.000
32	A	1036	THR	0	0.008	0.004	18.774	0.034	0.034	0.000	0.000	0.000	0.000
33	A	1037	PRO	0	-0.010	-0.017	15.472	0.004	0.004	0.000	0.000	0.000	0.000
34	A	1038	GLY	0	0.009	0.018	17.364	0.002	0.002	0.000	0.000	0.000	0.000
35	A	1039	LYS	1	0.886	0.937	19.835	-0.247	-0.247	0.000	0.000	0.000	0.000
36	A	1040	GLN	0	-0.001	-0.007	21.389	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	1041	PRO	0	-0.002	-0.001	23.027	0.021	0.021	0.000	0.000	0.000	0.000
38	A	1042	LEU	0	0.026	0.020	20.707	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	1043	ARG	1	0.770	0.865	23.994	-0.173	-0.173	0.000	0.000	0.000	0.000
40	A	1044	LEU	0	0.026	0.019	24.488	0.002	0.002	0.000	0.000	0.000	0.000
41	A	1045	PRO	0	0.017	0.012	28.624	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	1046	THR	0	-0.029	-0.037	30.738	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	1047	GLU	-1	-0.892	-0.945	30.051	0.091	0.091	0.000	0.000	0.000	0.000
44	A	1048	ALA	0	0.020	0.008	29.547	0.006	0.006	0.000	0.000	0.000	0.000
45	A	1049	LEU	0	0.027	0.014	24.847	0.005	0.005	0.000	0.000	0.000	0.000
46	A	1050	ALA	0	0.005	-0.005	25.392	0.016	0.016	0.000	0.000	0.000	0.000
47	A	1051	LEU	0	0.000	-0.009	24.874	0.014	0.014	0.000	0.000	0.000	0.000
48	A	1052	ALA	0	0.009	0.011	24.674	0.007	0.007	0.000	0.000	0.000	0.000
49	A	1053	ILE	0	-0.014	-0.012	20.035	0.012	0.012	0.000	0.000	0.000	0.000
50	A	1054	ALA	0	-0.005	-0.018	20.191	0.031	0.031	0.000	0.000	0.000	0.000
51	A	1055	GLU	-1	-0.933	-0.967	20.842	0.120	0.120	0.000	0.000	0.000	0.000
52	A	1056	GLU	-1	-0.758	-0.853	17.195	0.271	0.271	0.000	0.000	0.000	0.000
53	A	1057	TRP	0	0.013	-0.024	13.678	0.076	0.076	0.000	0.000	0.000	0.000
54	A	1058	GLN	0	0.011	0.014	16.240	0.047	0.047	0.000	0.000	0.000	0.000
55	A	1059	ALA	0	-0.005	0.002	16.582	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	1060	VAL	0	-0.032	-0.006	10.618	0.010	0.010	0.000	0.000	0.000	0.000
57	A	1061	GLN	0	0.014	0.026	10.826	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	1062	GLU	-1	-0.900	-0.964	6.930	0.261	0.261	0.000	0.000	0.000	0.000
59	A	1063	VAL	0	-0.068	-0.046	3.579	-0.229	0.310	0.043	-0.253	-0.330	0.002
60	A	1064	ILE	0	0.005	0.007	6.948	-0.424	-0.424	0.000	0.000	0.000	0.000
61	A	1065	ASP	-1	-0.766	-0.881	7.323	0.898	0.898	0.000	0.000	0.000	0.000
62	A	1066	PRO	0	-0.027	-0.018	9.345	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	1067	ASN	0	-0.101	-0.060	10.952	-0.124	-0.124	0.000	0.000	0.000	0.000
64	A	1068	ALA	0	-0.007	-0.003	13.007	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	1069	MET	0	-0.074	-0.014	13.477	0.047	0.047	0.000	0.000	0.000	0.000
66	A	1070	PRO	0	0.045	0.025	16.322	0.016	0.016	0.000	0.000	0.000	0.000
67	A	1071	LEU	0	-0.019	-0.018	19.280	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	1072	THR	0	-0.003	-0.031	16.527	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	1073	ARG	1	0.840	0.924	16.910	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	1074	SER	0	0.025	0.017	18.674	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	1075	ALA	0	0.022	0.007	22.073	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	1076	ASN	0	0.010	-0.010	17.125	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	1077	SER	0	-0.047	-0.029	21.234	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	1078	ALA	0	0.023	0.021	23.188	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	1079	ILE	0	-0.033	-0.019	24.028	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	1080	GLU	-1	-0.800	-0.877	20.199	0.294	0.294	0.000	0.000	0.000	0.000
77	A	1081	LYS	1	0.840	0.917	21.364	-0.235	-0.235	0.000	0.000	0.000	0.000
78	A	1082	VAL	0	0.024	0.008	26.845	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	1083	ALA	0	-0.009	0.000	29.113	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	1084	PRO	0	-0.053	-0.021	28.401	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	1085	GLN	0	-0.024	-0.017	28.376	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1086	PHE	0	0.014	0.027	32.403	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	1087	ASP	-1	-0.863	-0.940	34.332	0.075	0.075	0.000	0.000	0.000	0.000
84	A	1088	ALA	0	-0.036	-0.014	34.006	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	1089	VAL	0	0.004	0.002	30.527	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	1090	ALA	0	0.020	0.004	33.514	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	1091	ALA	0	-0.059	-0.029	36.730	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	1092	MET	0	0.006	0.013	31.442	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	1093	LEU	0	0.017	0.002	31.953	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	1094	GLY	0	0.027	0.010	35.924	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	1095	ASP	-1	-0.840	-0.901	38.415	0.050	0.050	0.000	0.000	0.000	0.000
92	A	1096	TYR	0	0.008	0.018	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1097	GLY	0	-0.015	-0.009	38.997	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	1098	GLY	0	-0.069	-0.051	42.314	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	1099	THR	0	-0.041	-0.032	39.375	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1100	ASP	-1	-0.750	-0.832	40.506	0.036	0.036	0.000	0.000	0.000	0.000
97	A	1101	LEU	0	0.057	0.044	37.703	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	1102	LEU	0	0.010	0.004	41.014	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	1103	SER	0	-0.096	-0.063	43.753	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1104	TYR	0	-0.007	-0.007	43.249	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1105	ARG	1	0.767	0.863	45.119	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	1106	ALA	0	-0.006	-0.014	46.224	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1107	ASP	-1	-0.846	-0.930	47.952	0.010	0.010	0.000	0.000	0.000	0.000
104	A	1108	ALA	0	-0.051	-0.013	49.925	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1109	PRO	0	-0.004	-0.012	48.151	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1110	GLU	-1	-0.779	-0.896	50.680	0.006	0.006	0.000	0.000	0.000	0.000
107	A	1111	ALA	0	-0.014	-0.005	50.348	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1112	LEU	0	-0.018	0.013	44.378	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1113	VAL	0	0.018	0.007	47.766	0.001	0.001	0.000	0.000	0.000	0.000
110	A	1114	ARG	1	0.840	0.912	50.041	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	1115	ALA	0	0.038	0.021	45.990	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1116	GLN	0	-0.032	-0.022	44.189	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1117	ALA	0	-0.014	-0.002	46.537	0.002	0.002	0.000	0.000	0.000	0.000
114	A	1118	GLU	-1	-0.939	-0.989	49.132	0.008	0.008	0.000	0.000	0.000	0.000
115	A	1119	GLY	0	-0.007	0.008	45.071	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1120	TRP	0	-0.028	-0.035	41.033	0.002	0.002	0.000	0.000	0.000	0.000
117	A	1121	ASP	-1	-0.748	-0.842	45.834	0.019	0.019	0.000	0.000	0.000	0.000
118	A	1122	PRO	0	0.027	0.020	47.559	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1123	LEU	0	-0.057	-0.023	42.699	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1124	ILE	0	0.011	0.011	46.130	0.002	0.002	0.000	0.000	0.000	0.000
121	A	1125	ASP	-1	-0.876	-0.940	48.370	0.020	0.020	0.000	0.000	0.000	0.000
122	A	1126	TRP	0	-0.008	-0.004	42.487	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1127	ALA	0	0.046	0.016	46.022	0.001	0.001	0.000	0.000	0.000	0.000
124	A	1128	ALA	0	-0.022	-0.023	47.679	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1129	THR	0	-0.081	-0.038	51.145	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1130	GLU	-1	-0.949	-0.977	47.838	0.031	0.031	0.000	0.000	0.000	0.000
127	A	1131	LEU	0	-0.030	-0.010	43.599	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1132	ARG	1	0.900	0.965	47.835	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	1133	ALA	0	-0.019	-0.019	47.729	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1134	PRO	0	0.015	0.008	48.825	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1135	LEU	0	-0.007	0.006	44.714	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1136	ARG	1	0.818	0.896	49.439	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	1137	ILE	0	0.000	-0.001	48.524	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1138	THR	0	-0.008	0.008	48.241	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1139	HIS	0	-0.007	-0.007	49.547	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	1140	GLY	0	0.070	0.041	49.488	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1141	VAL	0	-0.077	-0.052	46.818	0.001	0.001	0.000	0.000	0.000	0.000
138	A	1142	ILE	0	-0.033	-0.013	48.295	0.001	0.001	0.000	0.000	0.000	0.000
139	A	1143	PRO	0	-0.004	-0.002	46.302	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1144	VAL	0	0.011	0.023	48.860	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1145	PRO	0	-0.022	-0.001	49.526	0.002	0.002	0.000	0.000	0.000	0.000
142	A	1146	GLN	0	0.080	0.022	46.646	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1147	ASP	-1	-0.838	-0.913	49.888	0.028	0.028	0.000	0.000	0.000	0.000
144	A	1148	PRO	0	0.038	0.003	50.483	0.002	0.002	0.000	0.000	0.000	0.000
145	A	1149	VAL	0	0.017	0.009	50.351	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1150	VAL	0	-0.036	-0.014	48.069	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1151	LEU	0	0.042	0.027	45.156	0.002	0.002	0.000	0.000	0.000	0.000
148	A	1152	LEU	0	-0.033	-0.014	45.743	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1153	LYS	1	0.830	0.924	46.848	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	1154	LEU	0	0.040	0.024	43.286	0.002	0.002	0.000	0.000	0.000	0.000
151	A	1155	ARG	1	0.835	0.885	41.271	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	1156	ALA	0	-0.026	-0.009	42.367	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1157	GLU	-1	-0.823	-0.896	42.456	0.049	0.049	0.000	0.000	0.000	0.000
154	A	1158	VAL	0	-0.003	0.021	37.012	0.003	0.003	0.000	0.000	0.000	0.000
155	A	1159	ALA	0	-0.002	-0.006	38.572	0.004	0.004	0.000	0.000	0.000	0.000
156	A	1160	SER	0	-0.109	-0.050	40.631	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1161	LEU	0	-0.010	0.004	36.173	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1162	ASP	-1	-0.753	-0.849	33.767	0.092	0.092	0.000	0.000	0.000	0.000
159	A	1163	PRO	0	0.049	0.004	31.562	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1164	PHE	0	0.001	0.012	26.581	0.007	0.007	0.000	0.000	0.000	0.000
161	A	1165	GLY	0	0.043	0.003	30.111	0.002	0.002	0.000	0.000	0.000	0.000
162	A	1166	LEU	0	-0.024	-0.013	32.628	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1167	THR	0	-0.052	-0.054	25.943	0.003	0.003	0.000	0.000	0.000	0.000
164	A	1168	ALA	0	-0.025	-0.006	28.280	0.002	0.002	0.000	0.000	0.000	0.000
165	A	1169	LEU	0	0.014	0.005	29.488	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	1170	HIS	0	0.002	-0.018	26.935	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	1171	ASP	-1	-0.831	-0.896	25.111	0.102	0.102	0.000	0.000	0.000	0.000
168	A	1172	LEU	0	-0.045	-0.033	28.587	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	1173	VAL	0	-0.022	0.010	31.705	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	1174	THR	0	-0.042	-0.044	29.529	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	1175	LEU	0	-0.047	-0.005	26.249	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	1176	PRO	0	-0.021	-0.013	30.439	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	1177	GLY	0	0.016	0.017	33.783	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	1178	SER	0	-0.054	-0.065	35.656	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	1179	LEU	0	0.052	0.026	37.115	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1180	ILE	0	-0.028	-0.020	38.791	0.001	0.001	0.000	0.000	0.000	0.000
177	A	1181	LEU	0	0.011	0.000	37.455	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1182	GLY	0	0.066	0.037	35.512	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1183	LEU	0	-0.016	-0.032	36.274	0.002	0.002	0.000	0.000	0.000	0.000
180	A	1184	ALA	0	-0.014	-0.008	39.154	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1185	VAL	0	-0.023	-0.005	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1186	ILE	0	-0.024	-0.008	34.374	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1187	ARG	1	0.760	0.856	36.984	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	1188	GLY	0	-0.012	0.007	39.477	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	1189	ARG	1	0.817	0.920	40.665	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	1190	ILE	0	-0.048	-0.028	38.277	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	1191	ASP	-1	-0.790	-0.871	35.224	0.034	0.034	0.000	0.000	0.000	0.000
188	A	1192	ALA	0	0.050	0.011	31.269	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	1193	PRO	0	-0.029	-0.022	31.872	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1194	THR	0	-0.022	-0.023	33.680	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	1195	ALA	0	-0.004	-0.001	34.775	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	1196	HIS	0	0.038	0.017	31.045	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1197	ALA	0	-0.012	-0.001	34.146	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	1198	LEU	0	-0.002	-0.007	36.819	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	1199	SER	0	-0.050	-0.020	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1200	ARG	1	0.749	0.837	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1201	ILE	0	0.003	0.019	37.139	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	1202	LYS	1	0.959	0.970	40.590	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	1203	GLU	-1	-0.780	-0.841	33.776	0.007	0.007	0.000	0.000	0.000	0.000
200	A	1204	GLU	-1	-0.757	-0.854	37.062	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	1205	PHE	0	-0.006	-0.009	39.002	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	1206	GLN	0	-0.046	-0.050	40.047	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1207	ALA	0	0.026	0.025	37.495	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	1208	GLU	-1	-0.824	-0.899	39.357	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	1209	ARG	1	0.799	0.923	41.872	0.004	0.004	0.000	0.000	0.000	0.000
206	A	1210	TRP	0	-0.047	-0.051	42.868	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1211	GLY	0	-0.005	0.014	39.963	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	1212	ARG	1	0.703	0.809	35.076	0.014	0.014	0.000	0.000	0.000	0.000
209	A	1213	ASP	-1	-0.828	-0.897	32.299	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	1214	GLU	-1	-0.899	-0.967	28.828	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	1215	GLU	-1	-0.909	-0.948	27.049	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	1216	ALA	0	-0.021	-0.013	28.489	0.006	0.006	0.000	0.000	0.000	0.000
213	A	1217	GLU	-1	-0.797	-0.884	30.328	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	1218	ALA	0	-0.016	0.001	24.702	0.004	0.004	0.000	0.000	0.000	0.000
215	A	1219	GLN	0	-0.048	-0.032	25.512	0.014	0.014	0.000	0.000	0.000	0.000
216	A	1220	ALA	0	-0.011	-0.001	26.852	0.010	0.010	0.000	0.000	0.000	0.000
217	A	1221	ALA	0	-0.017	-0.017	25.826	0.007	0.007	0.000	0.000	0.000	0.000
218	A	1222	SER	0	-0.049	-0.017	22.332	0.009	0.009	0.000	0.000	0.000	0.000
219	A	1223	ARG	1	0.846	0.892	24.400	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	1224	LEU	0	0.027	0.016	27.268	0.008	0.008	0.000	0.000	0.000	0.000
221	A	1225	ALA	0	0.000	-0.003	22.641	0.006	0.006	0.000	0.000	0.000	0.000
222	A	1226	ALA	0	0.056	0.038	23.270	0.010	0.010	0.000	0.000	0.000	0.000
223	A	1227	MET	0	-0.008	0.010	24.421	0.007	0.007	0.000	0.000	0.000	0.000
224	A	1228	ARG	1	0.856	0.908	26.293	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	1229	ASP	-1	-0.806	-0.890	21.309	0.133	0.133	0.000	0.000	0.000	0.000
226	A	1230	SER	0	-0.059	-0.037	24.716	0.011	0.011	0.000	0.000	0.000	0.000
227	A	1231	GLU	-1	-0.785	-0.882	27.273	0.051	0.051	0.000	0.000	0.000	0.000
228	A	1232	ARG	1	0.900	0.958	25.258	-0.102	-0.102	0.000	0.000	0.000	0.000
229	A	1233	PHE	0	0.030	0.001	24.519	0.003	0.003	0.000	0.000	0.000	0.000
230	A	1234	TRP	0	0.030	0.035	27.600	0.003	0.003	0.000	0.000	0.000	0.000
231	A	1235	HIS	0	0.007	0.002	31.324	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1236	LEU	0	-0.033	-0.008	26.557	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	1237	THR	0	-0.056	-0.015	29.096	0.002	0.002	0.000	0.000	0.000	0.000
234	A	1238	ARG	1	0.787	0.885	31.762	-0.086	-0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1005:SER)