FMO DATABASE

FMODB ID: Z6R4N

Calculation Name: 4MEE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MEE

Chain ID: A

ChEMBL ID:

UniProt ID: Q03155

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4129613.065981
FMO2-HF: Nuclear repulsion	4013113.060776
FMO2-HF: Total energy	-116500.005204
FMO2-MP2: Total energy	-116841.315697

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:962:GLN)

Summations of interaction energy for fragment #1(A:962:GLN)

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.
-15.823	-7.063	2.086	-4.718	-6.126	0.01

Interaction energy analysis for fragmet #1(A:962:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.007

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	964	ARG	1	0.839	0.911	3.751	1.845	4.197	-0.032	-1.046	-1.274	0.007
4	A	965	PRO	0	0.026	0.008	5.654	-0.196	-0.196	0.000	0.000	0.000	0.000
5	A	966	GLU	-1	-0.696	-0.869	8.120	-0.190	-0.190	0.000	0.000	0.000	0.000
6	A	967	ASN	0	0.003	0.017	7.489	0.168	0.168	0.000	0.000	0.000	0.000
7	A	968	GLY	0	0.009	0.002	10.602	0.098	0.098	0.000	0.000	0.000	0.000
8	A	969	SER	0	-0.038	0.017	12.361	0.107	0.107	0.000	0.000	0.000	0.000
9	A	970	TYR	0	0.047	0.025	13.526	0.028	0.028	0.000	0.000	0.000	0.000
10	A	971	ALA	0	-0.031	-0.017	14.624	0.048	0.048	0.000	0.000	0.000	0.000
11	A	972	THR	0	0.001	-0.054	15.856	0.067	0.067	0.000	0.000	0.000	0.000
12	A	973	ASN	0	0.029	0.024	18.213	0.078	0.078	0.000	0.000	0.000	0.000
13	A	974	MET	0	0.003	0.013	19.792	0.013	0.013	0.000	0.000	0.000	0.000
14	A	975	THR	0	0.017	0.010	19.661	0.026	0.026	0.000	0.000	0.000	0.000
15	A	976	LEU	0	-0.021	-0.009	21.883	0.024	0.024	0.000	0.000	0.000	0.000
16	A	977	ALA	0	0.009	0.018	24.214	0.016	0.016	0.000	0.000	0.000	0.000
17	A	978	ASN	0	-0.030	-0.040	24.768	0.009	0.009	0.000	0.000	0.000	0.000
18	A	979	SER	0	-0.051	-0.027	25.607	0.018	0.018	0.000	0.000	0.000	0.000
19	A	980	LEU	0	0.004	0.003	26.639	0.021	0.021	0.000	0.000	0.000	0.000
20	A	981	PHE	0	-0.025	-0.006	29.362	0.013	0.013	0.000	0.000	0.000	0.000
21	A	982	LEU	0	-0.018	-0.001	30.220	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	983	MET	0	-0.024	-0.006	33.623	0.016	0.016	0.000	0.000	0.000	0.000
23	A	984	ASP	-1	-0.834	-0.903	35.309	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	985	LEU	0	0.070	0.030	37.674	0.002	0.002	0.000	0.000	0.000	0.000
25	A	986	ASN	0	-0.074	-0.021	40.965	0.006	0.006	0.000	0.000	0.000	0.000
26	A	987	GLU	-1	-0.906	-0.975	39.574	0.012	0.012	0.000	0.000	0.000	0.000
27	A	988	ARG	1	0.891	0.959	42.032	0.018	0.018	0.000	0.000	0.000	0.000
28	A	989	LYS	1	0.905	0.972	45.279	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	990	GLN	0	-0.019	-0.018	48.434	0.004	0.004	0.000	0.000	0.000	0.000
30	A	1004	SER	0	-0.009	-0.022	50.793	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1005	VAL	0	0.031	0.005	49.343	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1006	TRP	0	-0.049	-0.018	41.576	0.006	0.006	0.000	0.000	0.000	0.000
33	A	1007	MET	0	-0.006	-0.014	41.565	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1008	ARG	1	0.924	0.978	35.444	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1009	ILE	0	0.010	0.018	37.043	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	1010	THR	0	-0.030	-0.025	32.947	0.002	0.002	0.000	0.000	0.000	0.000
37	A	1011	GLY	0	0.022	0.022	31.782	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1012	GLY	0	0.018	0.006	29.053	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	1013	ARG	1	0.841	0.920	21.032	-0.331	-0.331	0.000	0.000	0.000	0.000
40	A	1014	SER	0	-0.001	0.009	21.588	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	1015	SER	0	0.000	-0.012	19.166	0.072	0.072	0.000	0.000	0.000	0.000
42	A	1016	GLY	0	0.059	0.042	17.092	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	1017	LYS	1	0.908	0.961	12.427	0.238	0.238	0.000	0.000	0.000	0.000
44	A	1018	LEU	0	0.026	0.015	9.298	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	1019	ASN	0	-0.017	-0.013	10.467	0.265	0.265	0.000	0.000	0.000	0.000
46	A	1020	ASP	-1	-0.788	-0.895	5.951	-2.082	-2.082	0.000	0.000	0.000	0.000
47	A	1021	GLY	0	-0.011	-0.002	6.717	0.018	0.018	0.000	0.000	0.000	0.000
48	A	1022	GLN	0	-0.031	-0.046	2.518	-3.536	-1.257	1.041	-1.564	-1.756	-0.015
49	A	1023	ASN	0	-0.039	0.001	5.608	1.243	1.243	0.000	0.000	0.000	0.000
50	A	1024	LYS	1	0.959	0.987	8.923	-0.781	-0.781	0.000	0.000	0.000	0.000
51	A	1025	THR	0	0.017	-0.001	12.646	0.169	0.169	0.000	0.000	0.000	0.000
52	A	1026	THR	0	-0.080	-0.075	15.303	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	1027	THR	0	-0.002	0.049	18.782	0.029	0.029	0.000	0.000	0.000	0.000
54	A	1028	ASN	0	0.057	0.013	21.427	0.029	0.029	0.000	0.000	0.000	0.000
55	A	1029	GLN	0	-0.073	-0.032	24.297	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	1030	PHE	0	0.022	0.005	27.505	0.009	0.009	0.000	0.000	0.000	0.000
57	A	1031	ILE	0	0.025	0.009	30.527	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	1032	ASN	0	-0.025	-0.017	33.412	0.016	0.016	0.000	0.000	0.000	0.000
59	A	1033	GLN	0	0.021	0.006	36.113	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	1034	LEU	0	-0.010	-0.005	39.277	0.008	0.008	0.000	0.000	0.000	0.000
61	A	1035	GLY	0	0.071	0.015	42.927	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	1036	GLY	0	-0.051	-0.013	45.387	0.006	0.006	0.000	0.000	0.000	0.000
63	A	1037	ASP	-1	-0.899	-0.933	48.858	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	1038	ILE	0	-0.017	-0.021	50.992	0.002	0.002	0.000	0.000	0.000	0.000
65	A	1039	TYR	0	-0.027	-0.018	53.163	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1040	LYS	1	0.948	0.953	54.171	0.016	0.016	0.000	0.000	0.000	0.000
67	A	1041	PHE	0	-0.017	0.004	56.444	0.002	0.002	0.000	0.000	0.000	0.000
68	A	1042	HIS	0	-0.019	-0.011	58.096	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1043	ALA	0	-0.036	-0.028	59.715	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1044	GLU	-1	-0.892	-0.948	61.293	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	1045	GLN	0	-0.073	-0.038	62.055	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1046	LEU	0	-0.021	-0.020	56.212	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1047	GLY	0	0.024	0.025	56.772	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	1048	ASP	-1	-0.853	-0.908	55.547	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	1049	PHE	0	-0.022	-0.016	52.589	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1050	THR	0	-0.001	-0.001	49.899	0.003	0.003	0.000	0.000	0.000	0.000
77	A	1051	LEU	0	-0.026	-0.006	49.315	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	1052	GLY	0	0.050	0.031	48.308	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1053	ILE	0	-0.083	-0.032	45.597	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	1054	MET	0	0.003	0.009	40.384	0.009	0.009	0.000	0.000	0.000	0.000
81	A	1055	GLY	0	0.009	0.005	40.032	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	1056	GLY	0	0.002	-0.001	37.227	0.008	0.008	0.000	0.000	0.000	0.000
83	A	1057	TYR	0	-0.055	-0.016	31.807	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	1058	ALA	0	-0.016	-0.003	30.812	0.010	0.010	0.000	0.000	0.000	0.000
85	A	1059	ASN	0	0.024	0.017	28.059	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1060	ALA	0	-0.002	0.003	24.405	0.015	0.015	0.000	0.000	0.000	0.000
87	A	1061	LYS	1	0.956	0.986	20.309	-0.360	-0.360	0.000	0.000	0.000	0.000
88	A	1062	GLY	0	-0.008	-0.019	18.967	0.013	0.013	0.000	0.000	0.000	0.000
89	A	1063	LYN	0	0.045	0.006	13.785	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	1064	THR	0	-0.027	-0.019	10.767	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	1065	ILE	0	-0.028	-0.007	10.548	0.088	0.088	0.000	0.000	0.000	0.000
92	A	1066	ASN	0	0.019	0.019	3.681	0.568	0.851	0.002	-0.048	-0.236	0.000
93	A	1067	TYR	0	-0.017	-0.004	7.507	0.881	0.881	0.000	0.000	0.000	0.000
94	A	1068	THR	0	0.064	0.007	2.855	-2.180	-1.213	0.047	-0.444	-0.569	0.000
95	A	1069	SER	0	-0.040	0.008	2.578	-4.128	-1.454	1.020	-1.491	-2.203	0.017
96	A	1070	ASN	0	-0.063	-0.044	4.036	-2.012	-1.807	0.008	-0.125	-0.088	0.001
97	A	1071	LYS	1	0.816	0.938	5.946	-2.137	-2.137	0.000	0.000	0.000	0.000
98	A	1072	ALA	0	-0.002	-0.024	7.800	-0.460	-0.460	0.000	0.000	0.000	0.000
99	A	1073	ALA	0	0.009	0.007	10.393	-0.139	-0.139	0.000	0.000	0.000	0.000
100	A	1074	ARG	1	0.767	0.850	12.526	-0.626	-0.626	0.000	0.000	0.000	0.000
101	A	1075	ASN	0	-0.012	-0.003	16.080	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	1076	THR	0	-0.040	-0.021	18.427	0.040	0.040	0.000	0.000	0.000	0.000
103	A	1077	LEU	0	0.037	0.017	22.190	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	1078	ASP	-1	-0.801	-0.879	24.857	0.047	0.047	0.000	0.000	0.000	0.000
105	A	1079	GLY	0	0.030	-0.012	28.658	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	1080	TYR	0	-0.049	-0.024	30.786	0.018	0.018	0.000	0.000	0.000	0.000
107	A	1081	SER	0	-0.033	-0.014	34.114	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	1082	VAL	0	0.058	0.013	36.340	0.011	0.011	0.000	0.000	0.000	0.000
109	A	1083	GLY	0	0.022	0.013	39.583	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	1084	VAL	0	-0.003	0.017	41.582	0.008	0.008	0.000	0.000	0.000	0.000
111	A	1085	TYR	0	0.014	-0.002	43.027	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	1086	GLY	0	-0.021	-0.012	44.573	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1087	THR	0	0.031	0.012	46.179	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1088	TRP	0	-0.015	-0.008	48.641	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1089	TYR	0	0.035	0.013	48.658	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1090	GLN	0	0.012	0.010	53.176	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1091	ASN	0	-0.050	-0.052	55.853	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1092	GLY	0	0.065	0.045	56.240	0.003	0.003	0.000	0.000	0.000	0.000
119	A	1093	GLU	-1	-0.897	-0.966	52.446	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	1094	ASN	0	-0.117	-0.068	53.909	0.004	0.004	0.000	0.000	0.000	0.000
121	A	1095	ALA	0	0.042	0.007	55.488	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1096	THR	0	0.018	-0.002	54.702	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1097	GLY	0	0.015	0.039	53.750	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1098	LEU	0	-0.049	-0.020	50.326	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1099	PHE	0	-0.001	0.003	44.741	0.002	0.002	0.000	0.000	0.000	0.000
126	A	1100	ALA	0	-0.011	-0.009	46.170	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	1101	GLU	-1	-0.861	-0.925	43.390	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	1102	THR	0	-0.079	-0.057	42.218	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	1103	TRP	0	0.004	0.008	34.733	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1104	MET	0	0.015	0.002	38.643	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	1105	GLN	0	-0.025	-0.010	35.296	0.015	0.015	0.000	0.000	0.000	0.000
132	A	1106	TYR	0	-0.043	-0.042	34.452	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	1107	ASN	0	0.003	-0.015	31.563	0.006	0.006	0.000	0.000	0.000	0.000
134	A	1108	TRP	0	0.064	0.060	31.693	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	1109	PHE	0	-0.010	0.000	26.992	0.022	0.022	0.000	0.000	0.000	0.000
136	A	1110	ASN	0	0.027	0.021	27.272	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	1111	ALA	0	-0.030	-0.025	21.963	0.024	0.024	0.000	0.000	0.000	0.000
138	A	1112	SER	0	0.047	0.018	21.173	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	1113	VAL	0	-0.040	-0.027	14.514	0.031	0.031	0.000	0.000	0.000	0.000
140	A	1114	LYS	1	0.926	0.975	16.395	-0.359	-0.359	0.000	0.000	0.000	0.000
141	A	1115	GLY	0	0.056	0.042	12.462	0.065	0.065	0.000	0.000	0.000	0.000
142	A	1116	ASP	-1	-0.853	-0.912	12.375	0.925	0.925	0.000	0.000	0.000	0.000
143	A	1117	GLY	0	-0.022	-0.009	13.005	0.104	0.104	0.000	0.000	0.000	0.000
144	A	1118	LEU	0	-0.036	-0.020	11.338	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	1119	GLU	-1	-0.873	-0.931	15.800	0.023	0.023	0.000	0.000	0.000	0.000
146	A	1120	GLU	-1	-1.014	-1.027	17.424	0.029	0.029	0.000	0.000	0.000	0.000
147	A	1121	GLU	-1	-0.783	-0.876	16.888	-0.343	-0.343	0.000	0.000	0.000	0.000
148	A	1122	LYS	1	0.941	0.962	19.808	0.071	0.071	0.000	0.000	0.000	0.000
149	A	1123	TYR	0	0.005	0.016	19.292	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	1124	ASN	0	0.060	0.030	23.935	0.055	0.055	0.000	0.000	0.000	0.000
151	A	1125	LEU	0	-0.012	-0.018	22.681	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	1126	ASN	0	0.006	-0.005	26.711	0.038	0.038	0.000	0.000	0.000	0.000
153	A	1127	GLY	0	-0.028	-0.017	30.198	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	1128	LEU	0	0.010	0.026	32.140	0.019	0.019	0.000	0.000	0.000	0.000
155	A	1129	THR	0	-0.007	0.017	31.759	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	1130	ALA	0	-0.026	-0.019	33.996	0.012	0.012	0.000	0.000	0.000	0.000
157	A	1131	SER	0	-0.014	0.003	35.818	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	1132	ALA	0	0.046	0.012	37.831	0.005	0.005	0.000	0.000	0.000	0.000
159	A	1133	GLY	0	0.001	0.007	39.746	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	1134	GLY	0	0.022	0.014	41.636	0.003	0.003	0.000	0.000	0.000	0.000
161	A	1135	GLY	0	0.025	0.012	43.647	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1136	TYR	0	-0.040	-0.011	46.004	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1137	ASN	0	0.037	0.026	48.915	0.004	0.004	0.000	0.000	0.000	0.000
164	A	1138	LEU	0	0.024	0.011	50.851	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1139	ASN	0	0.013	0.003	52.692	0.005	0.005	0.000	0.000	0.000	0.000
166	A	1140	VAL	0	-0.073	-0.021	52.238	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1141	HIS	0	0.023	-0.002	55.463	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	1142	THR	0	-0.018	0.001	57.336	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1143	TRP	0	-0.001	0.004	55.871	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1144	THR	0	0.030	-0.031	61.385	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1145	SER	0	-0.099	-0.063	61.341	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1146	PRO	0	-0.011	-0.009	63.388	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1147	GLU	-1	-0.853	-0.902	60.945	0.041	0.041	0.000	0.000	0.000	0.000
174	A	1148	GLY	0	0.032	0.034	60.776	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1149	ILE	0	-0.084	-0.066	59.793	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1150	THR	0	-0.002	0.046	60.791	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1151	GLY	0	-0.022	0.001	57.303	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1152	GLU	-1	-0.880	-0.964	55.175	0.005	0.005	0.000	0.000	0.000	0.000
179	A	1153	PHE	0	-0.021	-0.018	49.335	0.003	0.003	0.000	0.000	0.000	0.000
180	A	1154	TRP	0	0.009	0.015	50.596	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1155	LEU	0	-0.019	-0.014	47.177	0.003	0.003	0.000	0.000	0.000	0.000
182	A	1156	GLN	0	-0.008	-0.019	43.909	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1157	PRO	0	-0.007	0.025	43.904	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1158	HIS	0	0.003	-0.023	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1159	LEU	0	-0.013	-0.009	38.140	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1160	GLN	0	-0.004	-0.013	36.351	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1161	ALA	0	0.006	0.014	35.273	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	1162	VAL	0	0.003	0.001	32.472	0.006	0.006	0.000	0.000	0.000	0.000
189	A	1163	TRP	0	-0.029	-0.018	31.788	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	1164	MET	0	-0.027	-0.002	27.731	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1165	GLY	0	0.041	0.018	28.956	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	1166	VAL	0	-0.038	0.003	26.998	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1167	THR	0	-0.063	-0.037	25.529	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	1168	PRO	0	-0.021	-0.027	21.581	0.025	0.025	0.000	0.000	0.000	0.000
195	A	1169	ASP	-1	-0.855	-0.915	24.354	-0.305	-0.305	0.000	0.000	0.000	0.000
196	A	1170	THR	0	-0.114	-0.060	21.487	-0.056	-0.056	0.000	0.000	0.000	0.000
197	A	1171	HIS	0	-0.015	-0.021	18.791	0.030	0.030	0.000	0.000	0.000	0.000
198	A	1172	GLN	0	-0.054	-0.025	19.016	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	1173	GLU	-1	-0.822	-0.907	13.723	-0.773	-0.773	0.000	0.000	0.000	0.000
200	A	1174	ASP	-1	-0.813	-0.906	17.596	-0.271	-0.271	0.000	0.000	0.000	0.000
201	A	1175	ASN	0	-0.094	0.011	13.428	-0.162	-0.162	0.000	0.000	0.000	0.000
202	A	1176	GLY	0	0.008	0.008	15.858	-0.100	-0.100	0.000	0.000	0.000	0.000
203	A	1177	THR	0	-0.099	-0.103	12.209	-0.091	-0.091	0.000	0.000	0.000	0.000
204	A	1178	VAL	0	0.006	0.006	15.324	0.119	0.119	0.000	0.000	0.000	0.000
205	A	1179	VAL	0	-0.027	-0.010	14.745	-0.160	-0.160	0.000	0.000	0.000	0.000
206	A	1180	GLN	0	0.014	0.005	17.143	0.091	0.091	0.000	0.000	0.000	0.000
207	A	1181	GLY	0	0.046	0.026	18.068	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	1182	ALA	0	-0.020	-0.008	17.778	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1183	GLY	0	0.063	0.008	19.735	0.033	0.033	0.000	0.000	0.000	0.000
210	A	1184	LYS	1	0.894	0.953	22.130	0.595	0.595	0.000	0.000	0.000	0.000
211	A	1185	ASN	0	0.021	-0.003	25.516	0.004	0.004	0.000	0.000	0.000	0.000
212	A	1186	ASN	0	0.016	0.005	25.446	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1187	ILE	0	0.027	0.010	27.539	0.019	0.019	0.000	0.000	0.000	0.000
214	A	1188	GLN	0	-0.046	-0.018	27.577	0.013	0.013	0.000	0.000	0.000	0.000
215	A	1189	THR	0	-0.009	-0.015	30.492	0.009	0.009	0.000	0.000	0.000	0.000
216	A	1190	LYS	1	0.812	0.896	32.003	0.052	0.052	0.000	0.000	0.000	0.000
217	A	1191	ALA	0	0.026	0.017	34.777	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1192	GLY	0	0.056	0.017	36.764	0.003	0.003	0.000	0.000	0.000	0.000
219	A	1193	ILE	0	-0.012	0.010	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	1194	ARG	1	0.864	0.926	41.206	0.005	0.005	0.000	0.000	0.000	0.000
221	A	1195	ALA	0	0.003	0.010	43.458	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	1196	SER	0	-0.021	-0.029	45.826	0.004	0.004	0.000	0.000	0.000	0.000
223	A	1197	TRP	0	-0.041	-0.007	48.159	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1198	LYS	1	0.910	0.975	50.958	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1199	VAL	0	0.024	0.019	53.310	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1200	LYS	1	0.864	0.922	55.756	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	1201	SER	0	0.036	0.011	58.912	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1210	GLU	-1	-0.788	-0.901	53.989	0.016	0.016	0.000	0.000	0.000	0.000
229	A	1211	PHE	0	-0.060	-0.040	51.329	0.003	0.003	0.000	0.000	0.000	0.000
230	A	1212	SER	0	-0.010	-0.019	49.081	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1213	PRO	0	-0.017	0.014	46.628	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1214	TYR	0	-0.023	-0.014	39.822	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	1215	ILE	0	0.009	0.002	40.590	0.007	0.007	0.000	0.000	0.000	0.000
234	A	1216	GLU	-1	-0.801	-0.900	38.953	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	1217	ALA	0	-0.002	0.016	36.694	0.008	0.008	0.000	0.000	0.000	0.000
236	A	1218	ASN	0	-0.066	-0.043	34.630	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	1219	TRP	0	-0.038	-0.013	30.149	0.008	0.008	0.000	0.000	0.000	0.000
238	A	1220	ILE	0	-0.013	-0.008	28.218	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	1221	HIS	0	-0.011	-0.001	28.578	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	1222	ASN	0	-0.008	-0.012	25.204	0.009	0.009	0.000	0.000	0.000	0.000
241	A	1223	THR	0	0.004	0.019	26.521	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	1224	HIS	0	-0.008	-0.014	23.215	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	1225	GLU	-1	-0.897	-0.954	17.400	-0.479	-0.479	0.000	0.000	0.000	0.000
244	A	1226	PHE	0	-0.017	-0.008	19.715	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	1227	GLY	0	0.048	0.004	15.923	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	1228	VAL	0	-0.036	-0.013	12.682	0.081	0.081	0.000	0.000	0.000	0.000
247	A	1229	LYS	1	0.952	0.965	14.225	0.834	0.834	0.000	0.000	0.000	0.000
248	A	1230	MET	0	-0.005	-0.006	10.967	0.039	0.039	0.000	0.000	0.000	0.000
249	A	1231	SER	0	0.048	0.047	14.359	0.024	0.024	0.000	0.000	0.000	0.000
250	A	1232	ASP	-1	-0.891	-0.929	11.859	-2.114	-2.114	0.000	0.000	0.000	0.000
251	A	1233	ASP	-1	-0.992	-0.988	14.414	-1.048	-1.048	0.000	0.000	0.000	0.000
252	A	1234	SER	0	0.026	0.013	10.468	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	1235	GLN	0	-0.073	-0.075	11.916	0.308	0.308	0.000	0.000	0.000	0.000
254	A	1236	LEU	0	-0.051	-0.004	7.762	-0.156	-0.156	0.000	0.000	0.000	0.000
255	A	1237	LEU	0	-0.023	-0.008	11.891	0.175	0.175	0.000	0.000	0.000	0.000
256	A	1238	SER	0	0.015	-0.020	13.583	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	1239	GLY	0	0.001	0.030	15.811	0.056	0.056	0.000	0.000	0.000	0.000
258	A	1240	SER	0	-0.026	-0.014	18.513	0.047	0.047	0.000	0.000	0.000	0.000
259	A	1241	ARG	1	0.917	0.957	20.974	0.406	0.406	0.000	0.000	0.000	0.000
260	A	1242	ASN	0	0.003	0.003	24.038	0.018	0.018	0.000	0.000	0.000	0.000
261	A	1243	GLN	0	-0.006	-0.017	24.282	0.021	0.021	0.000	0.000	0.000	0.000
262	A	1244	GLY	0	0.012	0.025	27.231	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	1245	GLU	-1	-0.869	-0.947	29.673	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	1246	ILE	0	-0.006	0.004	32.002	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	1247	LYS	1	0.903	0.953	34.424	0.015	0.015	0.000	0.000	0.000	0.000
266	A	1248	THR	0	-0.003	-0.010	36.874	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1249	GLY	0	0.040	0.028	39.403	0.004	0.004	0.000	0.000	0.000	0.000
268	A	1250	ILE	0	-0.008	0.005	42.094	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	1251	GLU	-1	-0.810	-0.918	45.505	0.018	0.018	0.000	0.000	0.000	0.000
270	A	1252	GLY	0	0.026	0.021	47.717	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	1253	VAL	0	-0.023	-0.005	51.063	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	1254	ILE	0	-0.003	-0.010	52.203	0.003	0.003	0.000	0.000	0.000	0.000
273	A	1255	THR	0	-0.074	-0.020	55.085	0.001	0.001	0.000	0.000	0.000	0.000
274	A	1256	GLN	0	0.023	0.004	57.255	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	1257	ASN	0	0.029	0.011	57.132	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	1258	LEU	0	-0.004	0.023	51.421	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	1259	SER	0	0.000	-0.016	50.176	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1260	VAL	0	-0.010	0.001	47.284	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1261	ASN	0	-0.046	-0.021	43.040	0.003	0.003	0.000	0.000	0.000	0.000
280	A	1262	GLY	0	0.085	0.041	41.549	0.003	0.003	0.000	0.000	0.000	0.000
281	A	1263	GLY	0	-0.017	0.000	39.341	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	1264	VAL	0	-0.026	-0.023	34.461	0.007	0.007	0.000	0.000	0.000	0.000
283	A	1265	ALA	0	-0.008	0.000	32.981	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	1266	TYR	0	0.014	0.000	26.301	0.011	0.011	0.000	0.000	0.000	0.000
285	A	1267	GLN	0	0.037	0.019	26.926	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1268	ALA	0	-0.010	0.002	25.011	0.019	0.019	0.000	0.000	0.000	0.000
287	A	1269	GLY	0	0.044	0.019	23.102	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	1270	GLY	0	-0.006	0.006	19.929	0.014	0.014	0.000	0.000	0.000	0.000
289	A	1271	HIS	0	0.033	0.003	16.236	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	1272	GLY	0	-0.016	-0.020	17.345	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	1273	SER	0	-0.018	-0.002	18.297	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	1274	ASN	0	-0.048	-0.039	20.618	0.047	0.047	0.000	0.000	0.000	0.000
293	A	1275	ALA	0	0.073	0.036	23.502	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	1276	ILE	0	-0.036	-0.002	26.117	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1277	SER	0	-0.033	-0.019	29.070	0.003	0.003	0.000	0.000	0.000	0.000
296	A	1278	GLY	0	0.058	0.024	31.604	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1279	ALA	0	-0.029	-0.017	35.049	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1280	LEU	0	0.030	0.008	37.453	0.003	0.003	0.000	0.000	0.000	0.000
299	A	1281	GLY	0	-0.004	0.013	40.971	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	1282	ILE	0	-0.028	-0.018	43.234	0.003	0.003	0.000	0.000	0.000	0.000
301	A	1283	LYS	1	0.870	0.944	46.762	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	1284	TYR	0	-0.025	-0.020	49.246	0.003	0.003	0.000	0.000	0.000	0.000
303	A	1285	SER	0	0.027	0.016	52.812	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	1286	PHE	0	0.007	0.002	54.941	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:962:GLN)