FMO DATABASE

FMODB ID: QY72Y

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	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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4133397.365752
FMO2-HF: Nuclear repulsion	4016891.841633
FMO2-HF: Total energy	-116505.52412
FMO2-MP2: Total energy	-116846.954488

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.
-23.777	-23.446	17.008	-8.682	-8.656	0.029

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 : 0.024 / q_NPA : 0.016

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	0.830	0.871	3.852	2.030	3.844	-0.018	-0.862	-0.934	0.005
4	A	965	PRO	0	-0.002	0.007	5.882	-0.105	-0.105	0.000	0.000	0.000	0.000
5	A	966	GLU	-1	-0.729	-0.871	8.897	0.349	0.349	0.000	0.000	0.000	0.000
6	A	967	ASN	0	0.039	0.023	8.487	0.234	0.234	0.000	0.000	0.000	0.000
7	A	968	GLY	0	0.055	0.027	10.674	0.034	0.034	0.000	0.000	0.000	0.000
8	A	969	SER	0	-0.027	-0.006	12.240	0.091	0.091	0.000	0.000	0.000	0.000
9	A	970	TYR	0	-0.013	-0.025	13.829	0.048	0.048	0.000	0.000	0.000	0.000
10	A	971	ALA	0	0.000	0.014	14.718	0.030	0.030	0.000	0.000	0.000	0.000
11	A	972	THR	0	-0.018	-0.017	15.658	0.057	0.057	0.000	0.000	0.000	0.000
12	A	973	ASN	0	0.039	0.015	18.094	0.060	0.060	0.000	0.000	0.000	0.000
13	A	974	MET	0	-0.042	-0.002	19.673	0.010	0.010	0.000	0.000	0.000	0.000
14	A	975	THR	0	-0.024	-0.027	19.409	0.006	0.006	0.000	0.000	0.000	0.000
15	A	976	LEU	0	-0.015	0.003	21.762	0.014	0.014	0.000	0.000	0.000	0.000
16	A	977	ALA	0	0.027	0.021	24.098	0.007	0.007	0.000	0.000	0.000	0.000
17	A	978	ASN	0	-0.029	-0.029	24.766	0.002	0.002	0.000	0.000	0.000	0.000
18	A	979	SER	0	-0.035	-0.049	25.498	0.010	0.010	0.000	0.000	0.000	0.000
19	A	980	LEU	0	-0.019	-0.021	26.415	0.013	0.013	0.000	0.000	0.000	0.000
20	A	981	PHE	0	0.004	0.012	29.439	0.009	0.009	0.000	0.000	0.000	0.000
21	A	982	LEU	0	-0.018	0.008	30.613	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	983	MET	0	-0.044	0.000	33.876	0.012	0.012	0.000	0.000	0.000	0.000
23	A	984	ASP	-1	-0.763	-0.853	35.820	0.017	0.017	0.000	0.000	0.000	0.000
24	A	985	LEU	0	0.018	0.010	37.594	0.001	0.001	0.000	0.000	0.000	0.000
25	A	986	ASN	0	-0.067	-0.040	40.747	0.009	0.009	0.000	0.000	0.000	0.000
26	A	987	GLU	-1	-0.770	-0.858	39.450	0.051	0.051	0.000	0.000	0.000	0.000
27	A	988	ARG	1	0.744	0.877	41.425	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	989	LYS	1	0.903	0.963	45.148	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	990	GLN	0	-0.053	-0.071	48.624	0.006	0.006	0.000	0.000	0.000	0.000
30	A	1004	SER	0	0.004	-0.010	50.927	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1005	VAL	0	0.006	0.018	49.555	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1006	TRP	0	0.025	0.005	41.254	0.005	0.005	0.000	0.000	0.000	0.000
33	A	1007	MET	0	-0.013	-0.008	41.995	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	1008	ARG	1	0.826	0.898	35.233	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	1009	ILE	0	0.023	0.024	37.474	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1010	THR	0	-0.028	-0.029	32.719	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1011	GLY	0	0.035	0.029	31.609	0.001	0.001	0.000	0.000	0.000	0.000
38	A	1012	GLY	0	0.008	-0.002	28.972	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	1013	ARG	1	0.822	0.914	20.638	-0.385	-0.385	0.000	0.000	0.000	0.000
40	A	1014	SER	0	0.041	0.016	22.190	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	1015	SER	0	-0.075	-0.044	18.605	0.083	0.083	0.000	0.000	0.000	0.000
42	A	1016	GLY	0	0.090	0.052	16.959	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	1017	LYS	1	0.881	0.939	12.411	0.104	0.104	0.000	0.000	0.000	0.000
44	A	1018	LEU	0	0.005	0.032	9.464	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	1019	ASN	0	0.003	-0.015	10.659	0.234	0.234	0.000	0.000	0.000	0.000
46	A	1020	ASP	-1	-0.804	-0.903	6.025	-1.327	-1.327	0.000	0.000	0.000	0.000
47	A	1021	GLY	0	0.012	0.010	6.210	0.115	0.115	0.000	0.000	0.000	0.000
48	A	1022	GLN	0	-0.007	0.008	2.275	-7.607	-5.990	5.351	-3.669	-3.300	-0.011
49	A	1023	ASN	0	-0.024	-0.030	5.708	1.171	1.171	0.000	0.000	0.000	0.000
50	A	1024	LYS	1	0.907	0.962	8.360	-0.774	-0.774	0.000	0.000	0.000	0.000
51	A	1025	THR	0	0.012	-0.010	12.105	0.114	0.114	0.000	0.000	0.000	0.000
52	A	1026	THR	0	-0.065	-0.031	14.641	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	1027	THR	0	0.003	0.011	18.219	0.010	0.010	0.000	0.000	0.000	0.000
54	A	1028	ASN	0	0.026	0.018	21.139	0.036	0.036	0.000	0.000	0.000	0.000
55	A	1029	GLN	0	0.016	0.003	23.692	0.009	0.009	0.000	0.000	0.000	0.000
56	A	1030	PHE	0	-0.006	0.002	27.579	0.007	0.007	0.000	0.000	0.000	0.000
57	A	1031	ILE	0	0.029	0.015	29.918	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	1032	ASN	0	-0.044	-0.017	33.454	0.007	0.007	0.000	0.000	0.000	0.000
59	A	1033	GLN	0	0.016	0.006	35.773	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1034	LEU	0	-0.007	-0.010	39.075	0.005	0.005	0.000	0.000	0.000	0.000
61	A	1035	GLY	0	0.066	0.014	42.861	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	1036	GLY	0	-0.018	-0.001	45.580	0.005	0.005	0.000	0.000	0.000	0.000
63	A	1037	ASP	-1	-0.814	-0.853	49.051	0.006	0.006	0.000	0.000	0.000	0.000
64	A	1038	ILE	0	-0.034	-0.019	50.328	0.001	0.001	0.000	0.000	0.000	0.000
65	A	1039	TYR	0	-0.020	-0.020	53.198	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1040	LYS	1	0.871	0.916	53.490	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	1041	PHE	0	-0.003	0.003	56.384	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1042	HIS	0	-0.016	-0.015	57.874	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1043	ALA	0	-0.020	-0.013	59.282	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	1044	GLU	-1	-0.851	-0.910	61.078	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	1045	GLN	0	-0.071	-0.055	62.289	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1046	LEU	0	-0.078	-0.036	56.379	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	1047	GLY	0	0.055	0.040	57.237	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1048	ASP	-1	-0.885	-0.931	56.043	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1049	PHE	0	-0.001	-0.011	52.570	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	1050	THR	0	-0.040	-0.029	49.590	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1051	LEU	0	-0.005	-0.009	49.636	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	1052	GLY	0	0.018	0.014	48.361	0.003	0.003	0.000	0.000	0.000	0.000
79	A	1053	ILE	0	-0.020	0.006	45.810	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	1054	MET	0	-0.024	-0.021	39.271	0.007	0.007	0.000	0.000	0.000	0.000
81	A	1055	GLY	0	0.025	0.009	39.755	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	1056	GLY	0	-0.008	-0.003	37.465	0.007	0.007	0.000	0.000	0.000	0.000
83	A	1057	TYR	0	-0.065	-0.042	31.765	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	1058	ALA	0	-0.010	-0.002	30.831	0.008	0.008	0.000	0.000	0.000	0.000
85	A	1059	ASN	0	-0.032	-0.016	28.007	0.009	0.009	0.000	0.000	0.000	0.000
86	A	1060	ALA	0	0.013	0.000	24.363	0.008	0.008	0.000	0.000	0.000	0.000
87	A	1061	LYS	1	0.925	0.966	20.153	-0.425	-0.425	0.000	0.000	0.000	0.000
88	A	1062	GLY	0	0.015	-0.007	18.862	0.005	0.005	0.000	0.000	0.000	0.000
89	A	1063	LYN	0	-0.068	-0.039	14.677	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	1064	THR	0	-0.005	0.008	10.316	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	1065	ILE	0	0.013	0.005	10.531	0.112	0.112	0.000	0.000	0.000	0.000
92	A	1066	ASN	0	0.020	0.013	2.969	0.905	1.425	0.038	-0.174	-0.384	0.000
93	A	1067	TYR	0	-0.013	-0.023	7.218	0.814	0.814	0.000	0.000	0.000	0.000
94	A	1068	THR	0	-0.022	-0.006	3.845	-0.266	-0.023	0.001	-0.077	-0.166	0.000
95	A	1069	SER	0	0.005	-0.012	1.752	-11.963	-15.832	11.613	-4.048	-3.695	0.033
96	A	1070	ASN	0	-0.063	-0.029	3.616	-2.437	-2.431	0.023	0.148	-0.177	0.002
97	A	1071	LYS	1	0.804	0.903	5.736	-2.895	-2.895	0.000	0.000	0.000	0.000
98	A	1072	ALA	0	0.013	-0.005	7.441	-0.311	-0.311	0.000	0.000	0.000	0.000
99	A	1073	ALA	0	0.021	0.018	10.522	-0.080	-0.080	0.000	0.000	0.000	0.000
100	A	1074	ARG	1	0.775	0.854	12.679	-0.749	-0.749	0.000	0.000	0.000	0.000
101	A	1075	ASN	0	0.012	0.016	16.327	0.001	0.001	0.000	0.000	0.000	0.000
102	A	1076	THR	0	0.017	0.007	18.864	0.055	0.055	0.000	0.000	0.000	0.000
103	A	1077	LEU	0	-0.011	0.010	22.668	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	1078	ASP	-1	-0.790	-0.863	25.053	0.111	0.111	0.000	0.000	0.000	0.000
105	A	1079	GLY	0	0.038	0.005	28.813	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	1080	TYR	0	-0.011	-0.009	31.170	0.014	0.014	0.000	0.000	0.000	0.000
107	A	1081	SER	0	-0.048	-0.021	34.077	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	1082	VAL	0	0.027	0.009	36.477	0.007	0.007	0.000	0.000	0.000	0.000
109	A	1083	GLY	0	0.011	0.001	39.541	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	1084	VAL	0	-0.024	0.000	41.563	0.005	0.005	0.000	0.000	0.000	0.000
111	A	1085	TYR	0	-0.026	-0.052	42.876	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1086	GLY	0	0.005	0.004	44.727	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1087	THR	0	-0.036	-0.013	46.299	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1088	TRP	0	-0.023	-0.017	48.671	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1089	TYR	0	-0.004	-0.019	49.847	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1090	GLN	0	0.019	0.023	53.296	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1091	ASN	0	-0.048	-0.032	56.033	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1092	GLY	0	0.083	0.051	56.327	0.002	0.002	0.000	0.000	0.000	0.000
119	A	1093	GLU	-1	-0.787	-0.856	51.654	0.020	0.020	0.000	0.000	0.000	0.000
120	A	1094	ASN	0	-0.033	-0.021	53.954	0.003	0.003	0.000	0.000	0.000	0.000
121	A	1095	ALA	0	0.040	0.032	55.655	0.001	0.001	0.000	0.000	0.000	0.000
122	A	1096	THR	0	-0.017	-0.019	54.955	0.001	0.001	0.000	0.000	0.000	0.000
123	A	1097	GLY	0	0.017	0.017	53.943	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	1098	LEU	0	-0.043	-0.024	50.217	0.002	0.002	0.000	0.000	0.000	0.000
125	A	1099	PHE	0	-0.034	-0.006	44.778	0.001	0.001	0.000	0.000	0.000	0.000
126	A	1100	ALA	0	0.007	-0.005	46.346	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	1101	GLU	-1	-0.790	-0.890	43.478	0.014	0.014	0.000	0.000	0.000	0.000
128	A	1102	THR	0	-0.041	-0.034	42.288	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	1103	TRP	0	0.000	-0.004	34.530	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1104	MET	0	-0.024	-0.007	38.852	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	1105	GLN	0	0.002	-0.005	35.756	0.009	0.009	0.000	0.000	0.000	0.000
132	A	1106	TYR	0	0.021	0.016	34.393	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	1107	ASN	0	-0.024	-0.008	31.786	0.005	0.005	0.000	0.000	0.000	0.000
134	A	1108	TRP	0	0.016	0.000	31.705	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	1109	PHE	0	0.017	0.008	27.171	0.017	0.017	0.000	0.000	0.000	0.000
136	A	1110	ASN	0	-0.013	-0.001	27.384	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	1111	ALA	0	-0.012	-0.012	22.375	0.022	0.022	0.000	0.000	0.000	0.000
138	A	1112	SER	0	0.000	-0.024	21.122	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	1113	VAL	0	-0.040	-0.031	14.407	0.028	0.028	0.000	0.000	0.000	0.000
140	A	1114	LYS	1	0.818	0.896	16.608	-0.308	-0.308	0.000	0.000	0.000	0.000
141	A	1115	GLY	0	0.079	0.034	12.556	0.100	0.100	0.000	0.000	0.000	0.000
142	A	1116	ASP	-1	-0.857	-0.900	11.833	1.056	1.056	0.000	0.000	0.000	0.000
143	A	1117	GLY	0	-0.003	0.000	12.469	0.134	0.134	0.000	0.000	0.000	0.000
144	A	1118	LEU	0	-0.029	0.004	10.858	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	1119	GLU	-1	-0.741	-0.863	15.324	0.192	0.192	0.000	0.000	0.000	0.000
146	A	1120	GLU	-1	-0.898	-0.926	17.281	0.124	0.124	0.000	0.000	0.000	0.000
147	A	1121	GLU	-1	-0.759	-0.845	16.366	-0.210	-0.210	0.000	0.000	0.000	0.000
148	A	1122	LYS	1	0.807	0.868	19.390	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	1123	TYR	0	0.005	0.018	19.750	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	1124	ASN	0	-0.020	-0.018	24.033	0.053	0.053	0.000	0.000	0.000	0.000
151	A	1125	LEU	0	-0.029	-0.011	23.045	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	1126	ASN	0	-0.007	-0.014	26.836	0.030	0.030	0.000	0.000	0.000	0.000
153	A	1127	GLY	0	0.005	0.016	30.183	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	1128	LEU	0	-0.019	0.001	32.366	0.014	0.014	0.000	0.000	0.000	0.000
155	A	1129	THR	0	-0.001	-0.006	32.040	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	1130	ALA	0	-0.027	-0.021	34.056	0.008	0.008	0.000	0.000	0.000	0.000
157	A	1131	SER	0	-0.021	-0.012	35.774	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	1132	ALA	0	0.045	0.024	37.903	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1133	GLY	0	0.011	-0.004	39.692	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1134	GLY	0	0.021	0.020	41.741	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1135	GLY	0	0.006	0.004	43.833	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1136	TYR	0	-0.024	-0.006	46.370	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1137	ASN	0	0.004	0.003	48.215	0.006	0.006	0.000	0.000	0.000	0.000
164	A	1138	LEU	0	0.013	0.000	50.751	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1139	ASN	0	0.026	0.015	52.655	0.005	0.005	0.000	0.000	0.000	0.000
166	A	1140	VAL	0	-0.051	-0.022	52.135	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	1141	HIS	0	0.021	0.002	55.289	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	1142	THR	0	-0.045	-0.026	57.013	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1143	TRP	0	-0.005	0.004	55.941	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1144	THR	0	0.005	-0.009	61.476	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1145	SER	0	-0.052	-0.045	61.311	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	1146	PRO	0	-0.004	-0.021	63.340	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1147	GLU	-1	-0.893	-0.893	60.653	0.052	0.052	0.000	0.000	0.000	0.000
174	A	1148	GLY	0	0.011	-0.016	60.950	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1149	ILE	0	-0.067	-0.014	60.437	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1150	THR	0	-0.004	-0.010	60.711	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1151	GLY	0	0.015	0.026	57.201	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1152	GLU	-1	-0.760	-0.857	55.271	0.027	0.027	0.000	0.000	0.000	0.000
179	A	1153	PHE	0	-0.034	-0.017	49.123	0.003	0.003	0.000	0.000	0.000	0.000
180	A	1154	TRP	0	0.005	-0.012	50.606	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1155	LEU	0	-0.033	-0.015	47.125	0.004	0.004	0.000	0.000	0.000	0.000
182	A	1156	GLN	0	0.011	-0.004	43.929	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	1157	PRO	0	-0.006	0.013	44.020	0.002	0.002	0.000	0.000	0.000	0.000
184	A	1158	HIS	0	-0.008	-0.022	39.153	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	1159	LEU	0	-0.027	-0.015	37.992	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1160	GLN	0	0.011	-0.002	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1161	ALA	0	-0.003	0.006	35.122	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	1162	VAL	0	0.011	-0.003	32.450	0.003	0.003	0.000	0.000	0.000	0.000
189	A	1163	TRP	0	-0.052	-0.023	31.494	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	1164	MET	0	-0.038	-0.014	28.004	0.004	0.004	0.000	0.000	0.000	0.000
191	A	1165	GLY	0	0.040	0.022	28.587	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	1166	VAL	0	-0.007	0.016	27.575	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	1167	THR	0	-0.027	-0.025	25.856	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	1168	PRO	0	-0.029	-0.048	21.771	0.015	0.015	0.000	0.000	0.000	0.000
195	A	1169	ASP	-1	-0.800	-0.870	24.455	-0.171	-0.171	0.000	0.000	0.000	0.000
196	A	1170	THR	0	-0.093	-0.044	21.941	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	1171	HIS	0	-0.002	-0.003	18.519	0.009	0.009	0.000	0.000	0.000	0.000
198	A	1172	GLN	0	-0.063	-0.056	19.096	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	1173	GLU	-1	-0.748	-0.798	13.664	-0.476	-0.476	0.000	0.000	0.000	0.000
200	A	1174	ASP	-1	-0.922	-0.958	17.738	-0.188	-0.188	0.000	0.000	0.000	0.000
201	A	1175	ASN	0	-0.066	-0.036	13.720	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	1176	GLY	0	0.033	0.018	15.792	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	1177	THR	0	-0.047	-0.030	12.642	-0.111	-0.111	0.000	0.000	0.000	0.000
204	A	1178	VAL	0	0.014	0.006	15.368	0.101	0.101	0.000	0.000	0.000	0.000
205	A	1179	VAL	0	-0.033	-0.017	14.870	-0.127	-0.127	0.000	0.000	0.000	0.000
206	A	1180	GLN	0	-0.022	-0.020	17.308	0.064	0.064	0.000	0.000	0.000	0.000
207	A	1181	GLY	0	0.054	0.029	17.807	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	1182	ALA	0	-0.023	-0.024	17.762	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	1183	GLY	0	0.073	0.014	19.731	0.034	0.034	0.000	0.000	0.000	0.000
210	A	1184	LYS	1	0.904	0.954	21.969	0.392	0.392	0.000	0.000	0.000	0.000
211	A	1185	ASN	0	0.027	0.008	25.208	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1186	ASN	0	0.024	0.009	25.440	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	1187	ILE	0	0.016	0.010	27.454	0.012	0.012	0.000	0.000	0.000	0.000
214	A	1188	GLN	0	-0.024	-0.010	27.518	0.009	0.009	0.000	0.000	0.000	0.000
215	A	1189	THR	0	-0.028	-0.021	30.300	0.002	0.002	0.000	0.000	0.000	0.000
216	A	1190	LYS	1	0.814	0.883	32.190	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	1191	ALA	0	0.031	0.010	34.804	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	1192	GLY	0	0.020	0.005	36.673	0.005	0.005	0.000	0.000	0.000	0.000
219	A	1193	ILE	0	-0.017	0.002	39.142	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	1194	ARG	1	0.865	0.940	40.745	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	1195	ALA	0	0.002	-0.001	43.404	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	1196	SER	0	-0.004	-0.018	45.486	0.005	0.005	0.000	0.000	0.000	0.000
223	A	1197	TRP	0	-0.051	-0.015	48.072	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	1198	LYS	1	0.842	0.923	50.854	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	1199	VAL	0	-0.008	-0.006	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1200	LYS	1	0.825	0.882	55.783	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	1201	SER	0	0.031	0.018	59.032	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	1210	GLU	-1	-0.794	-0.890	54.038	0.036	0.036	0.000	0.000	0.000	0.000
229	A	1211	PHE	0	-0.065	-0.045	51.228	0.003	0.003	0.000	0.000	0.000	0.000
230	A	1212	SER	0	0.026	0.006	48.790	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1213	PRO	0	-0.009	0.002	46.456	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1214	TYR	0	-0.004	0.002	40.381	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	1215	ILE	0	0.002	0.008	40.673	0.008	0.008	0.000	0.000	0.000	0.000
234	A	1216	GLU	-1	-0.740	-0.851	38.791	0.028	0.028	0.000	0.000	0.000	0.000
235	A	1217	ALA	0	-0.014	0.004	36.577	0.008	0.008	0.000	0.000	0.000	0.000
236	A	1218	ASN	0	-0.053	-0.037	34.472	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	1219	TRP	0	-0.033	-0.008	30.003	0.008	0.008	0.000	0.000	0.000	0.000
238	A	1220	ILE	0	-0.006	-0.008	28.530	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	1221	HIS	0	-0.017	-0.020	27.891	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	1222	ASN	0	0.016	0.013	25.215	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1223	THR	0	0.023	0.028	26.068	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	1224	HIS	0	-0.027	-0.002	23.180	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	1225	GLU	-1	-0.859	-0.939	17.405	-0.259	-0.259	0.000	0.000	0.000	0.000
244	A	1226	PHE	0	0.020	0.015	19.845	-0.041	-0.041	0.000	0.000	0.000	0.000
245	A	1227	GLY	0	0.020	-0.001	15.943	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1228	VAL	0	-0.056	-0.010	12.819	0.065	0.065	0.000	0.000	0.000	0.000
247	A	1229	LYS	1	0.774	0.878	14.294	0.628	0.628	0.000	0.000	0.000	0.000
248	A	1230	MET	0	0.007	0.007	10.987	0.010	0.010	0.000	0.000	0.000	0.000
249	A	1231	SER	0	0.047	0.018	14.439	0.053	0.053	0.000	0.000	0.000	0.000
250	A	1232	ASP	-1	-0.857	-0.897	11.651	-1.635	-1.635	0.000	0.000	0.000	0.000
251	A	1233	ASP	-1	-0.849	-0.912	14.935	-0.694	-0.694	0.000	0.000	0.000	0.000
252	A	1234	SER	0	-0.038	-0.025	10.759	0.018	0.018	0.000	0.000	0.000	0.000
253	A	1235	GLN	0	-0.006	-0.032	12.180	0.199	0.199	0.000	0.000	0.000	0.000
254	A	1236	LEU	0	-0.059	-0.009	7.626	-0.141	-0.141	0.000	0.000	0.000	0.000
255	A	1237	LEU	0	-0.017	-0.010	11.566	0.133	0.133	0.000	0.000	0.000	0.000
256	A	1238	SER	0	0.033	-0.009	13.564	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	1239	GLY	0	0.005	0.023	16.105	0.070	0.070	0.000	0.000	0.000	0.000
258	A	1240	SER	0	-0.058	-0.043	17.996	0.071	0.071	0.000	0.000	0.000	0.000
259	A	1241	ARG	1	0.901	0.927	20.433	0.244	0.244	0.000	0.000	0.000	0.000
260	A	1242	ASN	0	-0.004	0.026	23.830	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1243	GLN	0	-0.029	-0.025	24.708	0.026	0.026	0.000	0.000	0.000	0.000
262	A	1244	GLY	0	0.012	0.023	27.260	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	1245	GLU	-1	-0.776	-0.867	29.387	0.053	0.053	0.000	0.000	0.000	0.000
264	A	1246	ILE	0	-0.026	-0.008	31.913	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	1247	LYS	1	0.810	0.886	34.088	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	1248	THR	0	-0.022	-0.025	36.726	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	1249	GLY	0	0.044	0.016	39.286	0.005	0.005	0.000	0.000	0.000	0.000
268	A	1250	ILE	0	-0.033	-0.006	41.972	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	1251	GLU	-1	-0.789	-0.880	45.274	0.047	0.047	0.000	0.000	0.000	0.000
270	A	1252	GLY	0	0.026	0.008	47.645	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	1253	VAL	0	-0.024	-0.007	51.120	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1254	ILE	0	-0.011	0.001	51.646	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1255	THR	0	-0.064	-0.044	54.916	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1256	GLN	0	0.003	0.004	56.966	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1257	ASN	0	0.037	0.025	56.986	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	1258	LEU	0	-0.035	0.004	51.168	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1259	SER	0	0.026	0.016	50.943	0.001	0.001	0.000	0.000	0.000	0.000
278	A	1260	VAL	0	0.021	0.002	47.037	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1261	ASN	0	-0.043	-0.035	43.112	0.002	0.002	0.000	0.000	0.000	0.000
280	A	1262	GLY	0	0.052	0.029	41.549	0.003	0.003	0.000	0.000	0.000	0.000
281	A	1263	GLY	0	-0.017	-0.006	39.405	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	1264	VAL	0	-0.037	-0.015	34.073	0.007	0.007	0.000	0.000	0.000	0.000
283	A	1265	ALA	0	0.004	0.006	33.189	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	1266	TYR	0	0.000	-0.003	25.991	0.010	0.010	0.000	0.000	0.000	0.000
285	A	1267	GLN	0	0.006	-0.015	27.202	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	1268	ALA	0	0.014	0.008	24.705	0.024	0.024	0.000	0.000	0.000	0.000
287	A	1269	GLY	0	0.052	0.011	23.519	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	1270	GLY	0	-0.005	0.025	19.874	0.008	0.008	0.000	0.000	0.000	0.000
289	A	1271	HIS	0	0.033	0.000	17.015	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	1272	GLY	0	-0.015	-0.010	16.876	0.003	0.003	0.000	0.000	0.000	0.000
291	A	1273	SER	0	-0.028	-0.017	17.958	0.023	0.023	0.000	0.000	0.000	0.000
292	A	1274	ASN	0	-0.069	-0.046	20.100	0.031	0.031	0.000	0.000	0.000	0.000
293	A	1275	ALA	0	0.031	0.021	22.843	0.007	0.007	0.000	0.000	0.000	0.000
294	A	1276	ILE	0	-0.008	0.007	25.643	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1277	SER	0	-0.010	-0.010	28.589	0.005	0.005	0.000	0.000	0.000	0.000
296	A	1278	GLY	0	0.025	0.011	31.141	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	1279	ALA	0	-0.014	-0.007	34.690	0.001	0.001	0.000	0.000	0.000	0.000
298	A	1280	LEU	0	0.021	0.000	37.357	0.002	0.002	0.000	0.000	0.000	0.000
299	A	1281	GLY	0	0.025	0.032	40.871	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	1282	ILE	0	-0.023	-0.018	43.211	0.002	0.002	0.000	0.000	0.000	0.000
301	A	1283	LYS	1	0.839	0.905	46.627	-0.042	-0.042	0.000	0.000	0.000	0.000
302	A	1284	TYR	0	0.009	0.001	49.210	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1285	SER	0	0.024	0.017	52.775	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	1286	PHE	0	-0.011	-0.009	54.727	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)