FMO DATABASE

FMODB ID: K3563

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2665146.501754
FMO2-HF: Nuclear repulsion	2576213.399753
FMO2-HF: Total energy	-88933.102001
FMO2-MP2: Total energy	-89198.121989

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.
-4.065	-2.17	0.145	-0.754	-1.284	0.001

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 : 0.001 / q_NPA : -0.010

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	0.026	0.003	3.798	-2.990	-1.823	-0.002	-0.505	-0.659	0.002
4	A	1008	LYS	1	0.869	0.928	6.326	-0.227	-0.227	0.000	0.000	0.000	0.000
5	A	1009	ALA	0	0.019	0.022	3.429	0.189	0.379	0.003	-0.038	-0.155	0.000
6	A	1010	ARG	1	0.943	0.991	5.596	1.545	1.545	0.000	0.000	0.000	0.000
7	A	1011	ARG	1	0.812	0.917	7.038	1.146	1.146	0.000	0.000	0.000	0.000
8	A	1012	PHE	0	-0.104	-0.060	10.375	0.031	0.031	0.000	0.000	0.000	0.000
9	A	1013	TRP	0	0.006	0.017	11.018	0.046	0.046	0.000	0.000	0.000	0.000
10	A	1014	ALA	0	-0.007	0.000	16.041	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	1015	SER	0	-0.059	-0.028	18.831	0.012	0.012	0.000	0.000	0.000	0.000
12	A	1016	VAL	0	0.015	-0.007	17.857	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	1017	GLY	0	0.018	0.026	20.873	0.015	0.015	0.000	0.000	0.000	0.000
14	A	1018	ILE	0	-0.021	-0.003	23.519	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	1019	HIS	0	0.002	-0.005	26.113	0.001	0.001	0.000	0.000	0.000	0.000
16	A	1020	LYS	1	0.933	0.972	28.966	0.092	0.092	0.000	0.000	0.000	0.000
17	A	1021	GLU	-1	-0.801	-0.865	30.094	-0.091	-0.091	0.000	0.000	0.000	0.000
18	A	1022	GLU	-1	-0.934	-0.978	32.133	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	1023	GLY	0	-0.039	-0.023	32.694	0.006	0.006	0.000	0.000	0.000	0.000
20	A	1024	GLY	0	-0.041	-0.013	30.641	0.000	0.000	0.000	0.000	0.000	0.000
21	A	1025	TRP	0	-0.019	-0.019	28.213	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	1026	ALA	0	0.006	0.004	25.130	0.004	0.004	0.000	0.000	0.000	0.000
23	A	1027	VAL	0	0.051	0.025	19.923	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	1028	LEU	0	-0.051	-0.036	21.552	0.005	0.005	0.000	0.000	0.000	0.000
25	A	1029	LEU	0	0.024	0.020	14.817	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	1030	ASP	-1	-0.829	-0.934	18.862	-0.417	-0.417	0.000	0.000	0.000	0.000
27	A	1031	GLU	-1	-0.902	-0.952	21.359	-0.194	-0.194	0.000	0.000	0.000	0.000
28	A	1032	ARG	1	0.863	0.927	18.118	0.346	0.346	0.000	0.000	0.000	0.000
29	A	1033	PRO	0	0.004	0.003	20.162	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	1034	LEU	0	0.017	0.023	15.671	0.003	0.003	0.000	0.000	0.000	0.000
31	A	1035	ARG	1	0.845	0.927	17.914	0.141	0.141	0.000	0.000	0.000	0.000
32	A	1036	THR	0	-0.028	-0.010	17.832	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	1037	PRO	0	-0.007	-0.013	15.219	0.006	0.006	0.000	0.000	0.000	0.000
34	A	1038	GLY	0	0.027	0.019	16.675	0.028	0.028	0.000	0.000	0.000	0.000
35	A	1039	LYS	1	0.838	0.908	18.974	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	1040	GLN	0	0.008	-0.007	20.498	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1041	PRO	0	-0.008	-0.003	22.107	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	1042	LEU	0	0.063	0.029	19.779	0.014	0.014	0.000	0.000	0.000	0.000
39	A	1043	ARG	1	0.779	0.888	23.288	0.089	0.089	0.000	0.000	0.000	0.000
40	A	1044	LEU	0	0.017	0.011	23.157	0.009	0.009	0.000	0.000	0.000	0.000
41	A	1045	PRO	0	0.002	0.008	27.291	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1046	THR	0	-0.020	-0.023	29.523	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1047	GLU	-1	-0.858	-0.939	28.875	-0.136	-0.136	0.000	0.000	0.000	0.000
44	A	1048	ALA	0	0.010	0.007	28.463	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	1049	LEU	0	0.024	0.012	24.106	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	1050	ALA	0	-0.006	-0.004	24.407	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	1051	LEU	0	0.019	-0.011	23.682	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	1052	ALA	0	0.007	0.022	23.670	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	1053	ILE	0	-0.005	-0.015	18.972	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	1054	ALA	0	-0.002	-0.011	19.010	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	1055	GLU	-1	-0.939	-0.973	19.364	-0.290	-0.290	0.000	0.000	0.000	0.000
52	A	1056	GLU	-1	-0.771	-0.883	16.174	-0.325	-0.325	0.000	0.000	0.000	0.000
53	A	1057	TRP	0	-0.007	-0.025	12.224	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	1058	GLN	0	-0.031	-0.017	15.031	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	1059	ALA	0	0.006	0.004	15.948	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	1060	VAL	0	-0.036	0.006	9.619	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	1061	GLN	0	0.043	0.037	10.296	0.089	0.089	0.000	0.000	0.000	0.000
58	A	1062	GLU	-1	-0.915	-0.970	6.512	-1.863	-1.863	0.000	0.000	0.000	0.000
59	A	1063	VAL	0	-0.065	-0.049	2.638	-0.981	-0.443	0.144	-0.211	-0.470	-0.001
60	A	1064	ILE	0	-0.011	-0.008	5.924	0.421	0.421	0.000	0.000	0.000	0.000
61	A	1065	ASP	-1	-0.795	-0.880	6.181	-0.806	-0.806	0.000	0.000	0.000	0.000
62	A	1066	PRO	0	-0.010	-0.020	8.252	0.122	0.122	0.000	0.000	0.000	0.000
63	A	1067	ASN	0	-0.107	-0.073	10.182	0.167	0.167	0.000	0.000	0.000	0.000
64	A	1068	ALA	0	-0.007	0.010	12.180	0.045	0.045	0.000	0.000	0.000	0.000
65	A	1069	MET	0	-0.077	-0.027	12.521	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	1070	PRO	0	0.032	0.023	15.381	0.046	0.046	0.000	0.000	0.000	0.000
67	A	1071	LEU	0	0.002	-0.008	18.335	0.041	0.041	0.000	0.000	0.000	0.000
68	A	1072	THR	0	-0.002	-0.011	15.696	0.021	0.021	0.000	0.000	0.000	0.000
69	A	1073	ARG	1	0.955	0.985	15.632	0.125	0.125	0.000	0.000	0.000	0.000
70	A	1074	SER	0	0.040	0.018	17.952	0.036	0.036	0.000	0.000	0.000	0.000
71	A	1075	ALA	0	0.010	0.009	21.082	0.019	0.019	0.000	0.000	0.000	0.000
72	A	1076	ASN	0	0.017	-0.005	16.575	0.009	0.009	0.000	0.000	0.000	0.000
73	A	1077	SER	0	-0.026	-0.036	20.763	0.029	0.029	0.000	0.000	0.000	0.000
74	A	1078	ALA	0	0.027	0.032	22.785	0.014	0.014	0.000	0.000	0.000	0.000
75	A	1079	ILE	0	-0.030	-0.008	23.169	0.008	0.008	0.000	0.000	0.000	0.000
76	A	1080	GLU	-1	-0.810	-0.918	20.179	0.024	0.024	0.000	0.000	0.000	0.000
77	A	1081	LYS	1	0.884	0.964	20.837	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	1082	VAL	0	0.024	0.003	26.268	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1083	ALA	0	-0.020	-0.004	28.570	0.001	0.001	0.000	0.000	0.000	0.000
80	A	1084	PRO	0	-0.072	-0.022	28.026	0.002	0.002	0.000	0.000	0.000	0.000
81	A	1085	GLN	0	-0.029	-0.014	28.420	0.008	0.008	0.000	0.000	0.000	0.000
82	A	1086	PHE	0	0.011	0.029	32.281	0.003	0.003	0.000	0.000	0.000	0.000
83	A	1087	ASP	-1	-0.884	-0.948	33.932	0.013	0.013	0.000	0.000	0.000	0.000
84	A	1088	ALA	0	-0.036	-0.022	33.794	0.001	0.001	0.000	0.000	0.000	0.000
85	A	1089	VAL	0	-0.009	-0.005	30.256	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1090	ALA	0	0.028	0.005	33.308	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	1091	ALA	0	-0.054	-0.019	36.190	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	1092	MET	0	0.013	0.024	31.846	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1093	LEU	0	0.005	-0.002	31.742	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1094	GLY	0	0.019	0.003	35.650	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	1095	ASP	-1	-0.836	-0.905	38.257	0.030	0.030	0.000	0.000	0.000	0.000
92	A	1096	TYR	0	-0.009	-0.005	32.998	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1097	GLY	0	-0.026	-0.008	39.196	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	1098	GLY	0	-0.078	-0.050	42.501	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1099	THR	0	-0.054	-0.046	39.615	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1100	ASP	-1	-0.735	-0.827	40.467	0.004	0.004	0.000	0.000	0.000	0.000
97	A	1101	LEU	0	0.054	0.039	37.596	0.000	0.000	0.000	0.000	0.000	0.000
98	A	1102	LEU	0	-0.012	-0.006	40.759	0.000	0.000	0.000	0.000	0.000	0.000
99	A	1103	SER	0	-0.081	-0.047	43.459	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1104	TYR	0	-0.004	0.004	43.407	0.002	0.002	0.000	0.000	0.000	0.000
101	A	1105	ARG	1	0.814	0.912	44.914	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	1106	ALA	0	-0.025	-0.019	45.928	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1107	ASP	-1	-0.838	-0.926	47.597	0.016	0.016	0.000	0.000	0.000	0.000
104	A	1108	ALA	0	-0.070	-0.019	49.391	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1109	PRO	0	-0.017	-0.029	47.749	0.001	0.001	0.000	0.000	0.000	0.000
106	A	1110	GLU	-1	-0.815	-0.927	50.376	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1111	ALA	0	-0.073	-0.034	49.998	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1112	LEU	0	-0.027	-0.001	44.234	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1113	VAL	0	0.036	0.016	47.524	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1114	ARG	1	0.931	0.968	49.785	0.005	0.005	0.000	0.000	0.000	0.000
111	A	1115	ALA	0	0.033	0.023	45.599	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1116	GLN	0	0.027	0.007	43.195	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1117	ALA	0	-0.026	0.006	46.202	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1118	GLU	-1	-0.915	-0.971	48.342	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	1119	GLY	0	-0.015	0.000	44.561	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1120	TRP	0	-0.035	-0.062	40.668	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1121	ASP	-1	-0.806	-0.889	45.593	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	1122	PRO	0	0.013	0.013	46.973	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1123	LEU	0	-0.031	-0.021	42.168	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1124	ILE	0	-0.012	0.008	45.665	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1125	ASP	-1	-0.890	-0.954	47.813	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	1126	TRP	0	-0.022	-0.026	42.147	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1127	ALA	0	0.053	0.031	45.513	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1128	ALA	0	-0.023	-0.015	47.174	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1129	THR	0	-0.085	-0.043	50.733	0.001	0.001	0.000	0.000	0.000	0.000
126	A	1130	GLU	-1	-0.963	-0.978	47.040	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	1131	LEU	0	-0.028	-0.004	43.235	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1132	ARG	1	0.891	0.960	47.694	0.011	0.011	0.000	0.000	0.000	0.000
129	A	1133	ALA	0	-0.012	-0.035	47.262	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1134	PRO	0	-0.014	0.000	48.604	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1135	LEU	0	0.015	0.006	44.661	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1136	ARG	1	0.843	0.914	49.400	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	1137	ILE	0	0.024	0.021	48.310	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1138	THR	0	-0.022	-0.020	48.522	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1139	HIS	0	-0.020	-0.002	49.389	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	1140	GLY	0	0.054	0.034	49.157	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1141	VAL	0	-0.049	-0.044	47.234	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1142	ILE	0	-0.037	-0.015	47.877	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1143	PRO	0	0.015	0.012	46.563	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	1144	VAL	0	-0.003	0.025	48.858	0.001	0.001	0.000	0.000	0.000	0.000
141	A	1145	PRO	0	-0.013	0.000	49.520	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1146	GLN	0	0.090	0.036	46.980	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1147	ASP	-1	-0.886	-0.937	50.129	0.009	0.009	0.000	0.000	0.000	0.000
144	A	1148	PRO	0	0.048	0.000	50.592	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1149	VAL	0	-0.003	-0.004	50.394	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1150	VAL	0	-0.019	-0.007	47.979	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	1151	LEU	0	0.029	0.017	44.904	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1152	LEU	0	-0.041	-0.021	45.671	0.000	0.000	0.000	0.000	0.000	0.000
149	A	1153	LYS	1	0.856	0.941	46.741	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1154	LEU	0	0.057	0.036	43.040	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	1155	ARG	1	0.839	0.888	41.338	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	1156	ALA	0	-0.024	-0.006	41.922	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1157	GLU	-1	-0.907	-0.955	42.331	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	1158	VAL	0	-0.047	-0.009	36.654	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	1159	ALA	0	-0.002	-0.014	38.259	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	1160	SER	0	-0.083	-0.025	39.896	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1161	LEU	0	-0.026	-0.007	35.284	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	1162	ASP	-1	-0.759	-0.869	33.493	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	1163	PRO	0	0.057	-0.001	31.243	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1164	PHE	0	0.012	-0.004	25.626	0.002	0.002	0.000	0.000	0.000	0.000
161	A	1165	GLY	0	0.049	0.021	29.465	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1166	LEU	0	-0.012	-0.002	32.024	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1167	THR	0	-0.034	-0.036	25.429	0.007	0.007	0.000	0.000	0.000	0.000
164	A	1168	ALA	0	-0.033	-0.005	27.724	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1169	LEU	0	0.003	0.005	28.869	0.002	0.002	0.000	0.000	0.000	0.000
166	A	1170	HIS	0	-0.008	-0.027	27.230	0.011	0.011	0.000	0.000	0.000	0.000
167	A	1171	ASP	-1	-0.840	-0.909	24.770	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1172	LEU	0	-0.057	-0.027	28.455	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1173	VAL	0	-0.019	0.003	31.422	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1174	THR	0	-0.036	-0.037	29.411	0.003	0.003	0.000	0.000	0.000	0.000
171	A	1175	LEU	0	-0.033	0.007	25.989	0.005	0.005	0.000	0.000	0.000	0.000
172	A	1176	PRO	0	-0.054	-0.023	30.204	0.004	0.004	0.000	0.000	0.000	0.000
173	A	1177	GLY	0	0.042	0.028	33.597	0.003	0.003	0.000	0.000	0.000	0.000
174	A	1178	SER	0	-0.069	-0.074	35.379	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1179	LEU	0	0.062	0.028	36.843	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	1180	ILE	0	-0.029	-0.017	38.562	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	1181	LEU	0	0.009	0.002	36.938	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	1182	GLY	0	0.051	0.027	35.057	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	1183	LEU	0	-0.010	-0.031	35.882	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	1184	ALA	0	0.006	0.001	38.578	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1185	VAL	0	-0.015	0.001	33.181	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	1186	ILE	0	-0.039	-0.012	33.795	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	1187	ARG	1	0.845	0.932	36.328	0.026	0.026	0.000	0.000	0.000	0.000
184	A	1188	GLY	0	0.005	0.013	38.750	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1189	ARG	1	0.867	0.960	39.923	0.027	0.027	0.000	0.000	0.000	0.000
186	A	1190	ILE	0	-0.039	-0.028	37.681	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1191	ASP	-1	-0.802	-0.871	34.753	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	1192	ALA	0	0.031	-0.010	30.984	0.006	0.006	0.000	0.000	0.000	0.000
189	A	1193	PRO	0	-0.029	-0.027	31.378	0.005	0.005	0.000	0.000	0.000	0.000
190	A	1194	THR	0	-0.015	-0.020	33.294	0.006	0.006	0.000	0.000	0.000	0.000
191	A	1195	ALA	0	0.011	0.012	34.494	0.005	0.005	0.000	0.000	0.000	0.000
192	A	1196	HIS	0	0.021	0.010	30.591	0.007	0.007	0.000	0.000	0.000	0.000
193	A	1197	ALA	0	-0.009	0.005	33.843	0.006	0.006	0.000	0.000	0.000	0.000
194	A	1198	LEU	0	-0.009	-0.004	36.483	0.005	0.005	0.000	0.000	0.000	0.000
195	A	1199	SER	0	-0.050	-0.025	34.890	0.005	0.005	0.000	0.000	0.000	0.000
196	A	1200	ARG	1	0.816	0.909	33.197	0.016	0.016	0.000	0.000	0.000	0.000
197	A	1201	ILE	0	0.037	0.037	36.985	0.001	0.001	0.000	0.000	0.000	0.000
198	A	1202	LYS	1	0.960	0.972	40.333	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	1203	GLU	-1	-0.872	-0.941	33.528	0.009	0.009	0.000	0.000	0.000	0.000
200	A	1204	GLU	-1	-0.763	-0.847	37.134	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	1205	PHE	0	-0.001	-0.005	38.767	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1206	GLN	0	-0.056	-0.055	39.683	0.002	0.002	0.000	0.000	0.000	0.000
203	A	1207	ALA	0	0.012	0.032	37.345	0.002	0.002	0.000	0.000	0.000	0.000
204	A	1208	GLU	-1	-0.840	-0.910	39.306	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	1209	ARG	1	0.831	0.933	41.909	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	1210	TRP	0	-0.071	-0.074	42.406	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1211	GLY	0	0.015	0.036	39.904	0.003	0.003	0.000	0.000	0.000	0.000
208	A	1212	ARG	1	0.684	0.778	34.482	0.014	0.014	0.000	0.000	0.000	0.000
209	A	1213	ASP	-1	-0.820	-0.902	32.362	0.038	0.038	0.000	0.000	0.000	0.000
210	A	1214	GLU	-1	-0.927	-0.988	29.018	0.022	0.022	0.000	0.000	0.000	0.000
211	A	1215	GLU	-1	-0.933	-0.961	26.854	0.072	0.072	0.000	0.000	0.000	0.000
212	A	1216	ALA	0	0.005	0.012	27.889	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	1217	GLU	-1	-0.874	-0.935	29.795	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	1218	ALA	0	-0.020	0.004	24.275	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	1219	GLN	0	-0.015	-0.023	25.127	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	1220	ALA	0	-0.026	-0.013	26.490	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	1221	ALA	0	-0.016	-0.010	25.276	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	1222	SER	0	-0.029	-0.012	22.111	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	1223	ARG	1	0.955	0.980	23.895	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	1224	LEU	0	0.022	0.015	26.661	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	1225	ALA	0	-0.010	-0.012	22.531	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	1226	ALA	0	0.069	0.041	23.192	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	1227	MET	0	-0.037	-0.014	24.233	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1228	ARG	1	0.940	0.960	26.122	0.100	0.100	0.000	0.000	0.000	0.000
225	A	1229	ASP	-1	-0.897	-0.939	21.302	-0.144	-0.144	0.000	0.000	0.000	0.000
226	A	1230	SER	0	-0.046	-0.024	24.451	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	1231	GLU	-1	-0.814	-0.913	26.860	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	1232	ARG	1	0.921	0.970	24.961	0.155	0.155	0.000	0.000	0.000	0.000
229	A	1233	PHE	0	0.007	-0.007	23.734	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	1234	TRP	0	0.033	0.020	26.848	0.003	0.003	0.000	0.000	0.000	0.000
231	A	1235	HIS	0	0.005	-0.006	30.535	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1236	LEU	0	-0.032	-0.008	25.565	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	1237	THR	0	-0.069	-0.019	28.187	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1238	ARG	1	0.799	0.901	30.693	0.065	0.065	0.000	0.000	0.000	0.000

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