FMO DATABASE

FMODB ID: R9N78

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	OptHSide
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	-4129674.224923
FMO2-HF: Nuclear repulsion	4013170.066512
FMO2-HF: Total energy	-116504.158411
FMO2-MP2: Total energy	-116845.151793

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.
-20.029	-15.915	10.211	-6.941	-7.383	0.017

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 : 0.003 / q_NPA : 0.001

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	0.852	0.877	3.751	1.528	3.835	-0.030	-1.023	-1.254	0.007
4	A	965	PRO	0	0.019	0.006	5.571	-0.283	-0.283	0.000	0.000	0.000	0.000
5	A	966	GLU	-1	-0.718	-0.863	8.146	0.492	0.492	0.000	0.000	0.000	0.000
6	A	967	ASN	0	0.032	0.026	7.758	0.190	0.190	0.000	0.000	0.000	0.000
7	A	968	GLY	0	0.030	0.009	10.621	0.039	0.039	0.000	0.000	0.000	0.000
8	A	969	SER	0	-0.059	-0.026	12.379	0.071	0.071	0.000	0.000	0.000	0.000
9	A	970	TYR	0	-0.002	-0.015	13.526	0.040	0.040	0.000	0.000	0.000	0.000
10	A	971	ALA	0	-0.014	-0.005	14.634	0.018	0.018	0.000	0.000	0.000	0.000
11	A	972	THR	0	-0.001	-0.021	15.907	0.043	0.043	0.000	0.000	0.000	0.000
12	A	973	ASN	0	0.029	0.013	18.231	0.052	0.052	0.000	0.000	0.000	0.000
13	A	974	MET	0	0.004	0.012	19.799	0.003	0.003	0.000	0.000	0.000	0.000
14	A	975	THR	0	-0.022	-0.008	19.494	0.000	0.000	0.000	0.000	0.000	0.000
15	A	976	LEU	0	-0.019	-0.004	22.033	0.012	0.012	0.000	0.000	0.000	0.000
16	A	977	ALA	0	0.026	0.018	24.229	0.005	0.005	0.000	0.000	0.000	0.000
17	A	978	ASN	0	-0.014	-0.031	24.818	0.001	0.001	0.000	0.000	0.000	0.000
18	A	979	SER	0	-0.045	-0.034	25.489	0.011	0.011	0.000	0.000	0.000	0.000
19	A	980	LEU	0	-0.007	0.002	26.674	0.016	0.016	0.000	0.000	0.000	0.000
20	A	981	PHE	0	-0.038	-0.016	29.379	0.010	0.010	0.000	0.000	0.000	0.000
21	A	982	LEU	0	-0.012	0.009	30.340	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	983	MET	0	-0.048	-0.002	33.638	0.013	0.013	0.000	0.000	0.000	0.000
23	A	984	ASP	-1	-0.782	-0.865	35.731	0.015	0.015	0.000	0.000	0.000	0.000
24	A	985	LEU	0	0.043	0.023	37.688	0.000	0.000	0.000	0.000	0.000	0.000
25	A	986	ASN	0	-0.074	-0.044	40.979	0.008	0.008	0.000	0.000	0.000	0.000
26	A	987	GLU	-1	-0.843	-0.914	39.436	0.051	0.051	0.000	0.000	0.000	0.000
27	A	988	ARG	1	0.821	0.905	41.470	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	989	LYS	1	0.895	0.966	45.294	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	990	GLN	0	-0.078	-0.072	48.450	0.006	0.006	0.000	0.000	0.000	0.000
30	A	1004	SER	0	0.002	-0.003	50.721	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1005	VAL	0	0.020	0.015	49.414	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1006	TRP	0	-0.003	-0.011	41.264	0.005	0.005	0.000	0.000	0.000	0.000
33	A	1007	MET	0	0.010	-0.002	41.916	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1008	ARG	1	0.853	0.926	35.425	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	1009	ILE	0	0.007	0.011	37.326	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1010	THR	0	-0.034	-0.025	32.714	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1011	GLY	0	0.039	0.029	31.789	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1012	GLY	0	0.016	0.007	29.068	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	1013	ARG	1	0.846	0.919	20.990	-0.388	-0.388	0.000	0.000	0.000	0.000
40	A	1014	SER	0	0.040	0.024	22.394	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	1015	SER	0	-0.041	-0.020	19.023	0.075	0.075	0.000	0.000	0.000	0.000
42	A	1016	GLY	0	0.053	0.030	17.107	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	1017	LYS	1	0.926	0.967	12.483	0.080	0.080	0.000	0.000	0.000	0.000
44	A	1018	LEU	0	0.046	0.031	9.809	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	1019	ASN	0	-0.047	-0.023	10.634	0.217	0.217	0.000	0.000	0.000	0.000
46	A	1020	ASP	-1	-0.800	-0.887	5.668	-1.435	-1.435	0.000	0.000	0.000	0.000
47	A	1021	GLY	0	-0.008	0.007	6.715	0.083	0.083	0.000	0.000	0.000	0.000
48	A	1022	GLN	0	-0.012	-0.023	1.948	-3.164	-1.645	3.803	-3.055	-2.266	-0.020
49	A	1023	ASN	0	-0.025	-0.029	6.021	1.240	1.240	0.000	0.000	0.000	0.000
50	A	1024	LYS	1	0.959	0.986	8.941	-0.850	-0.850	0.000	0.000	0.000	0.000
51	A	1025	THR	0	-0.004	-0.017	12.664	0.126	0.126	0.000	0.000	0.000	0.000
52	A	1026	THR	0	-0.066	-0.028	15.322	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	1027	THR	0	-0.001	0.005	18.781	0.021	0.021	0.000	0.000	0.000	0.000
54	A	1028	ASN	0	0.028	0.014	21.433	0.025	0.025	0.000	0.000	0.000	0.000
55	A	1029	GLN	0	-0.038	-0.018	24.550	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	1030	PHE	0	0.018	0.015	27.518	0.004	0.004	0.000	0.000	0.000	0.000
57	A	1031	ILE	0	0.025	0.010	30.174	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	1032	ASN	0	-0.022	-0.008	33.429	0.007	0.007	0.000	0.000	0.000	0.000
59	A	1033	GLN	0	0.013	0.003	36.142	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	1034	LEU	0	0.013	0.006	39.298	0.005	0.005	0.000	0.000	0.000	0.000
61	A	1035	GLY	0	0.078	0.022	42.952	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	1036	GLY	0	-0.052	-0.015	45.405	0.004	0.004	0.000	0.000	0.000	0.000
63	A	1037	ASP	-1	-0.816	-0.878	48.875	0.007	0.007	0.000	0.000	0.000	0.000
64	A	1038	ILE	0	-0.049	-0.040	50.222	0.001	0.001	0.000	0.000	0.000	0.000
65	A	1039	TYR	0	-0.012	-0.012	53.180	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1040	LYS	1	0.859	0.900	53.430	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	1041	PHE	0	-0.017	0.002	56.459	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1042	HIS	0	-0.027	-0.022	58.109	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1043	ALA	0	-0.044	-0.032	59.660	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	1044	GLU	-1	-0.849	-0.920	61.305	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	1045	GLN	0	-0.114	-0.065	62.171	0.000	0.000	0.000	0.000	0.000	0.000
72	A	1046	LEU	0	-0.010	-0.022	55.941	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1047	GLY	0	0.022	0.029	56.785	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1048	ASP	-1	-0.870	-0.898	55.789	0.001	0.001	0.000	0.000	0.000	0.000
75	A	1049	PHE	0	-0.003	-0.014	52.382	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	1050	THR	0	-0.013	-0.007	49.684	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1051	LEU	0	-0.012	-0.004	49.642	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	1052	GLY	0	0.053	0.036	48.323	0.003	0.003	0.000	0.000	0.000	0.000
79	A	1053	ILE	0	-0.061	-0.025	45.619	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	1054	MET	0	-0.020	-0.006	39.233	0.007	0.007	0.000	0.000	0.000	0.000
81	A	1055	GLY	0	0.021	0.010	40.062	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	1056	GLY	0	0.007	0.003	37.254	0.006	0.006	0.000	0.000	0.000	0.000
83	A	1057	TYR	0	-0.076	-0.040	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	1058	ALA	0	-0.024	-0.010	30.828	0.007	0.007	0.000	0.000	0.000	0.000
85	A	1059	ASN	0	-0.029	-0.024	27.789	0.008	0.008	0.000	0.000	0.000	0.000
86	A	1060	ALA	0	-0.002	0.003	24.398	0.012	0.012	0.000	0.000	0.000	0.000
87	A	1061	LYS	1	0.984	0.993	20.553	-0.440	-0.440	0.000	0.000	0.000	0.000
88	A	1062	GLY	0	-0.008	-0.023	18.971	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1063	LYN	0	-0.070	-0.036	14.001	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	1064	THR	0	0.004	0.004	10.278	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	1065	ILE	0	-0.008	0.000	10.545	0.144	0.144	0.000	0.000	0.000	0.000
92	A	1066	ASN	0	0.022	0.014	3.883	0.896	1.153	0.000	-0.037	-0.220	0.000
93	A	1067	TYR	0	-0.009	0.000	7.651	0.747	0.747	0.000	0.000	0.000	0.000
94	A	1068	THR	0	-0.009	-0.011	3.433	-0.146	0.230	0.005	-0.140	-0.241	0.000
95	A	1069	SER	0	-0.007	0.001	1.898	-11.205	-11.657	6.413	-2.679	-3.282	0.029
96	A	1070	ASN	0	-0.052	-0.038	3.736	-2.608	-2.501	0.020	-0.007	-0.120	0.001
97	A	1071	LYS	1	0.818	0.925	5.724	-2.949	-2.949	0.000	0.000	0.000	0.000
98	A	1072	ALA	0	0.004	-0.022	7.316	-0.459	-0.459	0.000	0.000	0.000	0.000
99	A	1073	ALA	0	0.010	0.008	10.398	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	1074	ARG	1	0.770	0.849	12.545	-0.810	-0.810	0.000	0.000	0.000	0.000
101	A	1075	ASN	0	0.006	0.011	16.100	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	1076	THR	0	0.013	0.001	18.454	0.046	0.046	0.000	0.000	0.000	0.000
103	A	1077	LEU	0	-0.024	0.001	22.218	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	1078	ASP	-1	-0.771	-0.850	24.888	0.122	0.122	0.000	0.000	0.000	0.000
105	A	1079	GLY	0	0.035	0.011	28.690	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	1080	TYR	0	-0.022	-0.016	30.819	0.012	0.012	0.000	0.000	0.000	0.000
107	A	1081	SER	0	-0.047	-0.024	34.149	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	1082	VAL	0	0.033	0.007	36.373	0.006	0.006	0.000	0.000	0.000	0.000
109	A	1083	GLY	0	0.031	0.016	39.599	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	1084	VAL	0	-0.011	0.012	41.598	0.006	0.006	0.000	0.000	0.000	0.000
111	A	1085	TYR	0	-0.027	-0.037	43.048	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1086	GLY	0	-0.009	-0.007	44.587	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1087	THR	0	-0.004	-0.003	46.192	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1088	TRP	0	-0.004	-0.009	48.655	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1089	TYR	0	-0.003	-0.009	49.585	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1090	GLN	0	0.030	0.025	53.188	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1091	ASN	0	-0.039	-0.028	55.864	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1092	GLY	0	0.059	0.041	56.252	0.002	0.002	0.000	0.000	0.000	0.000
119	A	1093	GLU	-1	-0.796	-0.881	51.603	0.018	0.018	0.000	0.000	0.000	0.000
120	A	1094	ASN	0	-0.042	-0.027	53.918	0.003	0.003	0.000	0.000	0.000	0.000
121	A	1095	ALA	0	0.051	0.014	55.478	0.001	0.001	0.000	0.000	0.000	0.000
122	A	1096	THR	0	-0.003	-0.011	54.718	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1097	GLY	0	0.029	0.024	53.755	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1098	LEU	0	-0.044	-0.023	50.219	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1099	PHE	0	-0.039	-0.006	44.762	0.001	0.001	0.000	0.000	0.000	0.000
126	A	1100	ALA	0	-0.002	-0.004	46.179	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	1101	GLU	-1	-0.801	-0.894	43.401	0.009	0.009	0.000	0.000	0.000	0.000
128	A	1102	THR	0	-0.075	-0.050	42.224	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	1103	TRP	0	0.021	0.014	34.482	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1104	MET	0	-0.006	0.000	38.760	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	1105	GLN	0	-0.026	-0.017	35.739	0.011	0.011	0.000	0.000	0.000	0.000
132	A	1106	TYR	0	0.014	0.005	34.364	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	1107	ASN	0	-0.030	-0.017	31.690	0.003	0.003	0.000	0.000	0.000	0.000
134	A	1108	TRP	0	0.033	0.025	31.731	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	1109	PHE	0	0.017	-0.002	27.029	0.018	0.018	0.000	0.000	0.000	0.000
136	A	1110	ASN	0	0.008	0.007	27.289	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	1111	ALA	0	-0.020	-0.017	22.054	0.023	0.023	0.000	0.000	0.000	0.000
138	A	1112	SER	0	0.027	-0.009	21.121	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	1113	VAL	0	-0.056	-0.035	14.532	0.037	0.037	0.000	0.000	0.000	0.000
140	A	1114	LYS	1	0.891	0.943	16.430	-0.451	-0.451	0.000	0.000	0.000	0.000
141	A	1115	GLY	0	0.076	0.048	12.497	0.082	0.082	0.000	0.000	0.000	0.000
142	A	1116	ASP	-1	-0.846	-0.907	12.249	1.050	1.050	0.000	0.000	0.000	0.000
143	A	1117	GLY	0	-0.019	-0.009	12.882	0.119	0.119	0.000	0.000	0.000	0.000
144	A	1118	LEU	0	-0.031	-0.006	11.315	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	1119	GLU	-1	-0.810	-0.889	15.835	0.190	0.190	0.000	0.000	0.000	0.000
146	A	1120	GLU	-1	-0.949	-0.972	17.467	0.140	0.140	0.000	0.000	0.000	0.000
147	A	1121	GLU	-1	-0.783	-0.862	16.825	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	1122	LYS	1	0.874	0.923	19.855	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	1123	TYR	0	0.010	0.017	19.711	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	1124	ASN	0	-0.023	-0.021	23.984	0.049	0.049	0.000	0.000	0.000	0.000
151	A	1125	LEU	0	0.002	-0.003	22.957	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	1126	ASN	0	-0.026	-0.022	26.755	0.030	0.030	0.000	0.000	0.000	0.000
153	A	1127	GLY	0	-0.001	-0.003	30.241	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	1128	LEU	0	-0.002	0.021	32.154	0.014	0.014	0.000	0.000	0.000	0.000
155	A	1129	THR	0	0.003	0.006	32.178	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	1130	ALA	0	-0.027	-0.018	34.009	0.007	0.007	0.000	0.000	0.000	0.000
157	A	1131	SER	0	-0.014	0.003	35.830	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	1132	ALA	0	0.036	0.010	37.843	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1133	GLY	0	0.014	0.007	39.755	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1134	GLY	0	0.017	0.011	41.646	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1135	GLY	0	0.027	0.009	43.657	0.001	0.001	0.000	0.000	0.000	0.000
162	A	1136	TYR	0	-0.034	-0.011	46.013	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1137	ASN	0	0.020	0.022	48.925	0.005	0.005	0.000	0.000	0.000	0.000
164	A	1138	LEU	0	0.023	0.010	50.862	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1139	ASN	0	0.016	0.005	52.702	0.005	0.005	0.000	0.000	0.000	0.000
166	A	1140	VAL	0	-0.065	-0.021	52.209	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	1141	HIS	0	0.028	0.001	55.473	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	1142	THR	0	-0.040	-0.016	57.348	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1143	TRP	0	-0.003	0.006	55.903	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1144	THR	0	0.031	-0.020	61.397	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1145	SER	0	-0.121	-0.086	61.453	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	1146	PRO	0	-0.015	-0.008	63.401	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1147	GLU	-1	-0.866	-0.901	61.111	0.049	0.049	0.000	0.000	0.000	0.000
174	A	1148	GLY	0	0.027	0.006	61.156	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1149	ILE	0	-0.006	-0.008	60.081	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1150	THR	0	-0.056	0.018	60.805	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1151	GLY	0	-0.010	0.004	57.317	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1152	GLU	-1	-0.763	-0.886	55.272	0.024	0.024	0.000	0.000	0.000	0.000
179	A	1153	PHE	0	-0.025	-0.017	49.129	0.003	0.003	0.000	0.000	0.000	0.000
180	A	1154	TRP	0	0.006	0.004	50.588	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1155	LEU	0	-0.019	-0.014	47.205	0.003	0.003	0.000	0.000	0.000	0.000
182	A	1156	GLN	0	-0.014	-0.021	43.768	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	1157	PRO	0	-0.012	0.023	43.909	0.002	0.002	0.000	0.000	0.000	0.000
184	A	1158	HIS	0	0.008	-0.020	39.029	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	1159	LEU	0	-0.021	-0.013	38.139	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1160	GLN	0	-0.011	-0.024	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1161	ALA	0	0.009	0.020	35.283	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	1162	VAL	0	0.004	0.001	32.410	0.003	0.003	0.000	0.000	0.000	0.000
189	A	1163	TRP	0	-0.035	-0.026	31.504	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	1164	MET	0	-0.039	-0.015	27.871	0.003	0.003	0.000	0.000	0.000	0.000
191	A	1165	GLY	0	0.049	0.021	28.967	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	1166	VAL	0	-0.033	0.008	27.062	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	1167	THR	0	-0.026	-0.019	25.535	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	1168	PRO	0	-0.044	-0.038	21.469	0.019	0.019	0.000	0.000	0.000	0.000
195	A	1169	ASP	-1	-0.809	-0.881	24.354	-0.168	-0.168	0.000	0.000	0.000	0.000
196	A	1170	THR	0	-0.090	-0.047	21.664	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	1171	HIS	0	-0.012	-0.024	18.746	0.013	0.013	0.000	0.000	0.000	0.000
198	A	1172	GLN	0	-0.064	-0.034	18.985	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	1173	GLU	-1	-0.743	-0.805	13.682	-0.414	-0.414	0.000	0.000	0.000	0.000
200	A	1174	ASP	-1	-0.882	-0.946	17.422	-0.123	-0.123	0.000	0.000	0.000	0.000
201	A	1175	ASN	0	-0.094	-0.052	13.621	-0.159	-0.159	0.000	0.000	0.000	0.000
202	A	1176	GLY	0	0.024	0.017	15.826	-0.089	-0.089	0.000	0.000	0.000	0.000
203	A	1177	THR	0	-0.042	-0.024	12.360	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	1178	VAL	0	-0.011	-0.009	15.300	0.106	0.106	0.000	0.000	0.000	0.000
205	A	1179	VAL	0	-0.026	-0.012	14.612	-0.126	-0.126	0.000	0.000	0.000	0.000
206	A	1180	GLN	0	-0.003	-0.004	17.143	0.070	0.070	0.000	0.000	0.000	0.000
207	A	1181	GLY	0	0.045	0.021	18.068	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	1182	ALA	0	-0.021	-0.010	17.774	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	1183	GLY	0	0.055	0.007	19.674	0.032	0.032	0.000	0.000	0.000	0.000
210	A	1184	LYS	1	0.892	0.950	22.039	0.404	0.404	0.000	0.000	0.000	0.000
211	A	1185	ASN	0	0.025	0.004	25.487	0.002	0.002	0.000	0.000	0.000	0.000
212	A	1186	ASN	0	0.023	0.018	25.478	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	1187	ILE	0	0.026	0.010	27.547	0.014	0.014	0.000	0.000	0.000	0.000
214	A	1188	GLN	0	-0.047	-0.023	27.417	0.010	0.010	0.000	0.000	0.000	0.000
215	A	1189	THR	0	-0.006	-0.010	30.501	0.004	0.004	0.000	0.000	0.000	0.000
216	A	1190	LYS	1	0.814	0.878	32.146	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	1191	ALA	0	0.016	0.011	34.786	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1192	GLY	0	0.042	0.014	36.772	0.004	0.004	0.000	0.000	0.000	0.000
219	A	1193	ILE	0	-0.011	0.007	39.142	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	1194	ARG	1	0.844	0.922	40.874	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	1195	ALA	0	-0.002	0.004	43.469	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	1196	SER	0	-0.002	-0.018	45.838	0.005	0.005	0.000	0.000	0.000	0.000
223	A	1197	TRP	0	-0.042	-0.011	48.171	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1198	LYS	1	0.831	0.923	50.971	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	1199	VAL	0	0.008	0.009	53.324	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1200	LYS	1	0.837	0.899	55.771	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	1201	SER	0	0.042	0.016	58.927	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1210	GLU	-1	-0.796	-0.891	54.123	0.034	0.034	0.000	0.000	0.000	0.000
229	A	1211	PHE	0	-0.059	-0.049	51.353	0.003	0.003	0.000	0.000	0.000	0.000
230	A	1212	SER	0	-0.007	-0.014	49.239	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1213	PRO	0	-0.011	0.005	46.648	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1214	TYR	0	-0.013	-0.005	40.404	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	1215	ILE	0	0.002	0.003	40.727	0.007	0.007	0.000	0.000	0.000	0.000
234	A	1216	GLU	-1	-0.750	-0.862	38.585	0.025	0.025	0.000	0.000	0.000	0.000
235	A	1217	ALA	0	0.004	0.016	36.704	0.008	0.008	0.000	0.000	0.000	0.000
236	A	1218	ASN	0	-0.053	-0.044	34.531	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	1219	TRP	0	-0.038	-0.015	30.209	0.007	0.007	0.000	0.000	0.000	0.000
238	A	1220	ILE	0	-0.016	-0.006	27.940	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	1221	HIS	0	-0.022	-0.019	28.538	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	1222	ASN	0	-0.004	0.000	25.205	0.004	0.004	0.000	0.000	0.000	0.000
241	A	1223	THR	0	0.012	0.021	26.526	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	1224	HIS	0	-0.013	-0.010	23.259	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	1225	GLU	-1	-0.879	-0.938	17.796	-0.265	-0.265	0.000	0.000	0.000	0.000
244	A	1226	PHE	0	0.009	0.004	19.725	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	1227	GLY	0	0.041	0.001	15.930	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	1228	VAL	0	-0.059	-0.023	12.742	0.061	0.061	0.000	0.000	0.000	0.000
247	A	1229	LYS	1	0.760	0.871	14.154	0.664	0.664	0.000	0.000	0.000	0.000
248	A	1230	MET	0	0.001	0.005	10.837	0.044	0.044	0.000	0.000	0.000	0.000
249	A	1231	SER	0	0.059	0.050	14.338	0.022	0.022	0.000	0.000	0.000	0.000
250	A	1232	ASP	-1	-0.845	-0.909	11.508	-1.743	-1.743	0.000	0.000	0.000	0.000
251	A	1233	ASP	-1	-0.844	-0.918	14.518	-0.740	-0.740	0.000	0.000	0.000	0.000
252	A	1234	SER	0	-0.021	-0.007	10.427	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	1235	GLN	0	-0.029	-0.056	11.844	0.245	0.245	0.000	0.000	0.000	0.000
254	A	1236	LEU	0	-0.050	-0.006	7.696	-0.121	-0.121	0.000	0.000	0.000	0.000
255	A	1237	LEU	0	-0.012	-0.006	11.850	0.135	0.135	0.000	0.000	0.000	0.000
256	A	1238	SER	0	0.009	-0.002	13.590	0.010	0.010	0.000	0.000	0.000	0.000
257	A	1239	GLY	0	0.004	0.009	15.821	0.032	0.032	0.000	0.000	0.000	0.000
258	A	1240	SER	0	-0.027	-0.018	18.520	0.054	0.054	0.000	0.000	0.000	0.000
259	A	1241	ARG	1	0.882	0.923	20.939	0.253	0.253	0.000	0.000	0.000	0.000
260	A	1242	ASN	0	0.017	0.027	24.043	0.007	0.007	0.000	0.000	0.000	0.000
261	A	1243	GLN	0	-0.007	-0.016	24.689	0.027	0.027	0.000	0.000	0.000	0.000
262	A	1244	GLY	0	0.012	0.024	27.239	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	1245	GLU	-1	-0.797	-0.879	29.683	0.047	0.047	0.000	0.000	0.000	0.000
264	A	1246	ILE	0	-0.020	-0.005	32.013	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	1247	LYS	1	0.799	0.881	34.437	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	1248	THR	0	-0.004	-0.013	36.887	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	1249	GLY	0	0.039	0.027	39.418	0.006	0.006	0.000	0.000	0.000	0.000
268	A	1250	ILE	0	-0.012	0.002	42.109	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	1251	GLU	-1	-0.797	-0.886	45.522	0.046	0.046	0.000	0.000	0.000	0.000
270	A	1252	GLY	0	0.035	0.024	47.733	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	1253	VAL	0	-0.016	-0.005	51.080	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1254	ILE	0	-0.015	-0.006	51.945	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1255	THR	0	-0.106	-0.037	55.104	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1256	GLN	0	0.020	0.009	57.273	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1257	ASN	0	0.025	0.007	57.034	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	1258	LEU	0	0.006	0.014	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1259	SER	0	0.017	0.007	50.608	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1260	VAL	0	0.017	0.005	47.238	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1261	ASN	0	-0.054	-0.039	43.321	0.003	0.003	0.000	0.000	0.000	0.000
280	A	1262	GLY	0	0.081	0.046	41.564	0.004	0.004	0.000	0.000	0.000	0.000
281	A	1263	GLY	0	-0.033	-0.010	39.351	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	1264	VAL	0	-0.021	-0.019	34.610	0.008	0.008	0.000	0.000	0.000	0.000
283	A	1265	ALA	0	0.004	0.004	33.146	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	1266	TYR	0	0.005	-0.007	26.114	0.013	0.013	0.000	0.000	0.000	0.000
285	A	1267	GLN	0	-0.007	-0.016	27.182	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1268	ALA	0	-0.001	0.007	25.024	0.022	0.022	0.000	0.000	0.000	0.000
287	A	1269	GLY	0	0.062	0.025	23.109	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	1270	GLY	0	-0.022	0.003	19.934	0.008	0.008	0.000	0.000	0.000	0.000
289	A	1271	HIS	0	0.029	-0.004	16.664	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	1272	GLY	0	-0.030	-0.022	17.356	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	1273	SER	0	-0.006	0.003	18.311	0.001	0.001	0.000	0.000	0.000	0.000
292	A	1274	ASN	0	-0.045	-0.031	20.630	0.033	0.033	0.000	0.000	0.000	0.000
293	A	1275	ALA	0	0.054	0.027	23.517	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1276	ILE	0	-0.025	0.005	26.133	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1277	SER	0	-0.019	-0.017	29.086	0.004	0.004	0.000	0.000	0.000	0.000
296	A	1278	GLY	0	0.031	0.019	31.622	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	1279	ALA	0	-0.026	-0.012	35.067	0.002	0.002	0.000	0.000	0.000	0.000
298	A	1280	LEU	0	0.022	-0.002	37.472	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1281	GLY	0	0.019	0.020	40.990	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	1282	ILE	0	-0.040	-0.023	43.253	0.001	0.001	0.000	0.000	0.000	0.000
301	A	1283	LYS	1	0.844	0.918	46.781	-0.042	-0.042	0.000	0.000	0.000	0.000
302	A	1284	TYR	0	0.000	-0.004	49.264	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1285	SER	0	0.041	0.027	52.830	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	1286	PHE	0	0.007	-0.004	54.570	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:962:GLN)