FMO DATABASE

FMODB ID: 5J98Z

Calculation Name: 3TEF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TEF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KMU2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3831926.495989
FMO2-HF: Nuclear repulsion	3724120.339679
FMO2-HF: Total energy	-107806.15631
FMO2-MP2: Total energy	-108124.862381

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:51:GLU)

Summations of interaction energy for fragment #1(A:51:GLU)

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.
58.918	66.785	1.631	-3.822	-5.679	0.023

Interaction energy analysis for fragmet #1(A:51:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.941 / q_NPA : -0.980

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	53	VAL	0	-0.030	-0.007	3.791	-2.793	-0.976	-0.032	-0.884	-0.902	0.004
4	A	54	THR	0	-0.022	-0.034	6.790	-0.668	-0.668	0.000	0.000	0.000	0.000
5	A	55	ILE	0	-0.060	-0.028	10.193	-0.928	-0.928	0.000	0.000	0.000	0.000
6	A	56	GLU	-1	-0.857	-0.920	13.072	14.502	14.502	0.000	0.000	0.000	0.000
7	A	57	HIS	0	0.030	0.004	16.478	-0.674	-0.674	0.000	0.000	0.000	0.000
8	A	58	ARG	1	0.842	0.886	19.412	-11.521	-11.521	0.000	0.000	0.000	0.000
9	A	59	LEU	0	-0.056	-0.034	21.479	-0.537	-0.537	0.000	0.000	0.000	0.000
10	A	60	GLY	0	0.012	0.027	19.998	0.070	0.070	0.000	0.000	0.000	0.000
11	A	61	LYS	1	0.869	0.917	14.896	-14.806	-14.806	0.000	0.000	0.000	0.000
12	A	62	THR	0	-0.018	-0.010	12.483	-0.601	-0.601	0.000	0.000	0.000	0.000
13	A	63	THR	0	-0.008	-0.003	7.871	0.433	0.433	0.000	0.000	0.000	0.000
14	A	64	LEU	0	0.001	0.005	7.640	-1.552	-1.552	0.000	0.000	0.000	0.000
15	A	65	GLU	-1	-0.928	-0.961	2.402	48.050	48.735	1.340	-0.460	-1.566	-0.001
16	A	66	GLN	0	-0.046	-0.043	2.871	-1.456	1.206	0.131	-1.169	-1.625	0.005
17	A	67	LYS	1	0.885	0.951	2.830	-62.125	-59.422	0.192	-1.309	-1.586	0.015
18	A	68	PRO	0	0.036	0.036	6.599	0.367	0.367	0.000	0.000	0.000	0.000
19	A	69	GLN	0	-0.039	-0.033	7.807	-3.696	-3.696	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.805	0.902	11.080	-19.995	-19.995	0.000	0.000	0.000	0.000
21	A	71	VAL	0	0.049	0.025	12.611	0.083	0.083	0.000	0.000	0.000	0.000
22	A	72	VAL	0	0.003	0.006	15.084	-1.057	-1.057	0.000	0.000	0.000	0.000
23	A	73	VAL	0	0.005	0.003	18.139	0.357	0.357	0.000	0.000	0.000	0.000
24	A	74	ILE	0	0.011	0.006	20.366	-0.687	-0.687	0.000	0.000	0.000	0.000
25	A	75	GLY	0	0.020	-0.004	23.281	0.143	0.143	0.000	0.000	0.000	0.000
26	A	76	VAL	0	0.013	-0.006	24.524	0.364	0.364	0.000	0.000	0.000	0.000
27	A	77	GLY	0	0.028	0.024	25.472	0.118	0.118	0.000	0.000	0.000	0.000
28	A	78	ALA	0	0.024	0.013	20.402	0.275	0.275	0.000	0.000	0.000	0.000
29	A	79	LEU	0	0.009	0.008	20.759	0.557	0.557	0.000	0.000	0.000	0.000
30	A	80	ASP	-1	-0.747	-0.846	22.210	12.341	12.341	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.014	0.011	20.478	0.204	0.204	0.000	0.000	0.000	0.000
32	A	82	ILE	0	-0.011	-0.012	16.553	0.571	0.571	0.000	0.000	0.000	0.000
33	A	83	ASP	-1	-0.796	-0.871	18.157	14.341	14.341	0.000	0.000	0.000	0.000
34	A	84	SER	0	-0.051	-0.031	20.496	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	85	PHE	0	-0.100	-0.050	16.335	-0.254	-0.254	0.000	0.000	0.000	0.000
36	A	86	GLY	0	-0.011	0.004	16.305	1.028	1.028	0.000	0.000	0.000	0.000
37	A	87	ILE	0	-0.035	-0.003	12.470	0.762	0.762	0.000	0.000	0.000	0.000
38	A	88	GLU	-1	-0.785	-0.876	15.954	13.065	13.065	0.000	0.000	0.000	0.000
39	A	89	PRO	0	-0.043	-0.005	17.003	0.703	0.703	0.000	0.000	0.000	0.000
40	A	90	VAL	0	-0.008	-0.022	16.939	-0.578	-0.578	0.000	0.000	0.000	0.000
41	A	91	ALA	0	-0.023	-0.014	19.589	-0.722	-0.722	0.000	0.000	0.000	0.000
42	A	92	VAL	0	0.014	0.010	21.279	0.555	0.555	0.000	0.000	0.000	0.000
43	A	93	SER	0	-0.019	0.014	23.890	-0.362	-0.362	0.000	0.000	0.000	0.000
44	A	94	LYS	1	0.815	0.912	26.690	-10.977	-10.977	0.000	0.000	0.000	0.000
45	A	95	PHE	0	0.012	-0.012	30.094	-0.128	-0.128	0.000	0.000	0.000	0.000
46	A	96	ASP	-1	-0.876	-0.924	32.642	8.648	8.648	0.000	0.000	0.000	0.000
47	A	97	GLY	0	0.020	0.010	35.242	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	98	THR	0	-0.118	-0.069	29.672	0.234	0.234	0.000	0.000	0.000	0.000
49	A	99	PRO	0	0.020	0.016	30.162	-0.266	-0.266	0.000	0.000	0.000	0.000
50	A	100	ASP	-1	-0.841	-0.937	31.640	9.111	9.111	0.000	0.000	0.000	0.000
51	A	101	TYR	0	-0.092	-0.065	27.380	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	102	LEU	0	-0.006	-0.001	25.085	0.407	0.407	0.000	0.000	0.000	0.000
53	A	103	ALA	0	0.017	-0.002	28.318	0.106	0.106	0.000	0.000	0.000	0.000
54	A	104	LYS	1	0.859	0.931	22.414	-13.882	-13.882	0.000	0.000	0.000	0.000
55	A	105	TYR	0	-0.035	-0.059	21.691	0.081	0.081	0.000	0.000	0.000	0.000
56	A	106	LYS	1	0.910	0.966	27.300	-9.337	-9.337	0.000	0.000	0.000	0.000
57	A	107	SER	0	-0.039	-0.008	29.383	-0.173	-0.173	0.000	0.000	0.000	0.000
58	A	108	ASP	-1	-0.877	-0.953	29.258	10.016	10.016	0.000	0.000	0.000	0.000
59	A	109	LYS	1	0.808	0.915	23.191	-12.965	-12.965	0.000	0.000	0.000	0.000
60	A	110	TYR	0	-0.052	-0.041	22.177	0.221	0.221	0.000	0.000	0.000	0.000
61	A	111	PRO	0	0.034	0.020	24.006	-0.448	-0.448	0.000	0.000	0.000	0.000
62	A	112	SER	0	0.036	0.012	25.391	0.406	0.406	0.000	0.000	0.000	0.000
63	A	113	ALA	0	0.033	0.007	23.419	0.019	0.019	0.000	0.000	0.000	0.000
64	A	114	GLY	0	0.060	0.038	25.357	0.045	0.045	0.000	0.000	0.000	0.000
65	A	115	SER	0	-0.005	0.006	28.560	0.008	0.008	0.000	0.000	0.000	0.000
66	A	116	LEU	0	-0.027	-0.030	28.437	0.328	0.328	0.000	0.000	0.000	0.000
67	A	117	PHE	0	-0.028	-0.033	28.555	0.200	0.200	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.856	-0.919	29.675	9.655	9.655	0.000	0.000	0.000	0.000
69	A	119	PRO	0	0.008	0.005	24.939	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	120	ASP	-1	-0.825	-0.877	26.772	10.441	10.441	0.000	0.000	0.000	0.000
71	A	121	PHE	0	0.035	-0.014	24.665	0.442	0.442	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.903	-0.936	24.771	10.390	10.390	0.000	0.000	0.000	0.000
73	A	123	THR	0	-0.031	-0.040	24.979	0.417	0.417	0.000	0.000	0.000	0.000
74	A	124	ILE	0	-0.040	-0.031	20.339	0.593	0.593	0.000	0.000	0.000	0.000
75	A	125	TYR	0	-0.013	-0.005	20.724	0.662	0.662	0.000	0.000	0.000	0.000
76	A	126	THR	0	-0.041	-0.024	21.077	0.445	0.445	0.000	0.000	0.000	0.000
77	A	127	GLN	0	-0.059	-0.025	19.852	0.790	0.790	0.000	0.000	0.000	0.000
78	A	128	LYS	1	0.911	0.975	16.846	-14.059	-14.059	0.000	0.000	0.000	0.000
79	A	129	PRO	0	-0.002	0.004	15.405	0.913	0.913	0.000	0.000	0.000	0.000
80	A	130	ASP	-1	-0.799	-0.895	9.728	25.864	25.864	0.000	0.000	0.000	0.000
81	A	131	LEU	0	-0.046	-0.026	11.127	0.850	0.850	0.000	0.000	0.000	0.000
82	A	132	ILE	0	-0.028	-0.003	12.977	-0.931	-0.931	0.000	0.000	0.000	0.000
83	A	133	VAL	0	0.004	0.005	15.437	0.178	0.178	0.000	0.000	0.000	0.000
84	A	134	ILE	0	0.013	0.008	17.854	-0.689	-0.689	0.000	0.000	0.000	0.000
85	A	135	GLY	0	0.041	0.031	21.496	0.153	0.153	0.000	0.000	0.000	0.000
86	A	136	PRO	0	0.012	-0.010	24.295	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	137	ARG	1	0.781	0.900	26.789	-10.103	-10.103	0.000	0.000	0.000	0.000
88	A	138	ALA	0	0.049	0.029	25.297	-0.320	-0.320	0.000	0.000	0.000	0.000
89	A	139	SER	0	-0.036	-0.026	25.083	0.078	0.078	0.000	0.000	0.000	0.000
90	A	140	LYS	1	0.868	0.920	26.141	-9.631	-9.631	0.000	0.000	0.000	0.000
91	A	141	SER	0	0.010	0.010	26.066	-0.241	-0.241	0.000	0.000	0.000	0.000
92	A	142	TYR	0	-0.002	-0.020	17.514	0.198	0.198	0.000	0.000	0.000	0.000
93	A	143	ASP	-1	-0.859	-0.915	22.047	11.773	11.773	0.000	0.000	0.000	0.000
94	A	144	GLU	-1	-0.793	-0.883	22.793	11.602	11.602	0.000	0.000	0.000	0.000
95	A	145	LEU	0	-0.026	-0.026	20.463	0.285	0.285	0.000	0.000	0.000	0.000
96	A	146	SER	0	-0.092	-0.043	18.312	0.675	0.675	0.000	0.000	0.000	0.000
97	A	147	LYS	1	0.781	0.875	17.812	-11.120	-11.120	0.000	0.000	0.000	0.000
98	A	148	ILE	0	-0.079	-0.024	18.531	0.235	0.235	0.000	0.000	0.000	0.000
99	A	149	ALA	0	0.031	0.016	14.239	0.654	0.654	0.000	0.000	0.000	0.000
100	A	150	PRO	0	0.040	0.029	10.727	-0.936	-0.936	0.000	0.000	0.000	0.000
101	A	151	THR	0	0.039	0.017	13.767	-0.146	-0.146	0.000	0.000	0.000	0.000
102	A	152	ILE	0	-0.032	0.002	12.285	0.045	0.045	0.000	0.000	0.000	0.000
103	A	153	VAL	0	-0.020	-0.008	16.816	-0.482	-0.482	0.000	0.000	0.000	0.000
104	A	154	PHE	0	-0.015	-0.004	18.718	0.349	0.349	0.000	0.000	0.000	0.000
105	A	155	ALA	0	-0.042	-0.047	20.987	-0.634	-0.634	0.000	0.000	0.000	0.000
106	A	156	ALA	0	0.027	0.030	24.212	0.240	0.240	0.000	0.000	0.000	0.000
107	A	157	GLU	-1	-0.799	-0.879	25.640	11.341	11.341	0.000	0.000	0.000	0.000
108	A	158	ALA	0	-0.016	-0.003	28.535	-0.116	-0.116	0.000	0.000	0.000	0.000
109	A	159	ASP	-1	-0.882	-0.931	29.584	10.027	10.027	0.000	0.000	0.000	0.000
110	A	160	GLN	0	-0.016	-0.023	24.535	0.019	0.019	0.000	0.000	0.000	0.000
111	A	161	GLY	0	0.030	0.028	29.766	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	162	TYR	0	-0.019	-0.007	28.659	0.421	0.421	0.000	0.000	0.000	0.000
113	A	163	TRP	0	0.029	-0.009	25.242	0.584	0.584	0.000	0.000	0.000	0.000
114	A	164	GLU	-1	-0.876	-0.932	26.153	11.563	11.563	0.000	0.000	0.000	0.000
115	A	165	SER	0	-0.033	-0.029	24.374	0.584	0.584	0.000	0.000	0.000	0.000
116	A	166	THR	0	-0.018	-0.028	23.058	0.527	0.527	0.000	0.000	0.000	0.000
117	A	167	GLN	0	0.002	0.010	22.176	1.053	1.053	0.000	0.000	0.000	0.000
118	A	168	GLN	0	-0.011	0.002	16.614	0.555	0.555	0.000	0.000	0.000	0.000
119	A	169	GLN	0	-0.029	-0.017	18.161	1.429	1.429	0.000	0.000	0.000	0.000
120	A	170	TRP	0	-0.009	-0.030	17.854	0.936	0.936	0.000	0.000	0.000	0.000
121	A	171	ARG	1	0.835	0.875	16.077	-13.577	-13.577	0.000	0.000	0.000	0.000
122	A	172	ASN	0	-0.041	-0.029	14.001	2.164	2.164	0.000	0.000	0.000	0.000
123	A	173	LEU	0	0.032	0.022	12.790	1.675	1.675	0.000	0.000	0.000	0.000
124	A	174	GLY	0	0.008	0.008	12.409	1.668	1.668	0.000	0.000	0.000	0.000
125	A	175	LYS	1	0.919	0.971	9.703	-18.993	-18.993	0.000	0.000	0.000	0.000
126	A	176	VAL	0	-0.015	0.004	8.086	3.739	3.739	0.000	0.000	0.000	0.000
127	A	177	PHE	0	0.016	-0.015	7.689	3.827	3.827	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.016	0.019	6.414	1.320	1.320	0.000	0.000	0.000	0.000
129	A	179	ILE	0	-0.030	-0.015	8.525	-1.184	-1.184	0.000	0.000	0.000	0.000
130	A	180	GLU	-1	-0.822	-0.935	9.578	26.695	26.695	0.000	0.000	0.000	0.000
131	A	181	PRO	0	0.001	-0.001	13.335	-1.567	-1.567	0.000	0.000	0.000	0.000
132	A	182	ALA	0	0.009	0.012	15.790	-1.237	-1.237	0.000	0.000	0.000	0.000
133	A	183	VAL	0	-0.007	-0.005	15.842	-1.107	-1.107	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.777	-0.864	17.328	14.787	14.787	0.000	0.000	0.000	0.000
135	A	185	ALA	0	0.002	0.017	19.742	-0.868	-0.868	0.000	0.000	0.000	0.000
136	A	186	LYS	1	0.794	0.878	21.339	-13.003	-13.003	0.000	0.000	0.000	0.000
137	A	187	ILE	0	-0.001	-0.013	20.103	-0.726	-0.726	0.000	0.000	0.000	0.000
138	A	188	GLU	-1	-0.937	-0.956	23.648	11.461	11.461	0.000	0.000	0.000	0.000
139	A	189	GLN	0	0.001	0.008	25.803	-0.220	-0.220	0.000	0.000	0.000	0.000
140	A	190	VAL	0	-0.019	-0.022	26.764	-0.491	-0.491	0.000	0.000	0.000	0.000
141	A	191	ASP	-1	-0.779	-0.861	27.175	10.192	10.192	0.000	0.000	0.000	0.000
142	A	192	ALA	0	0.027	0.019	29.051	-0.433	-0.433	0.000	0.000	0.000	0.000
143	A	193	GLN	0	-0.040	-0.027	31.328	-0.273	-0.273	0.000	0.000	0.000	0.000
144	A	194	PHE	0	0.031	0.016	29.333	-0.346	-0.346	0.000	0.000	0.000	0.000
145	A	195	LYS	1	0.870	0.925	29.865	-10.493	-10.493	0.000	0.000	0.000	0.000
146	A	196	SER	0	-0.029	-0.017	34.797	-0.335	-0.335	0.000	0.000	0.000	0.000
147	A	197	ILE	0	-0.037	-0.023	35.805	-0.261	-0.261	0.000	0.000	0.000	0.000
148	A	198	MET	0	-0.006	0.013	35.093	-0.274	-0.274	0.000	0.000	0.000	0.000
149	A	199	GLN	0	-0.029	-0.021	38.312	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	200	TYR	0	0.045	0.026	40.855	-0.224	-0.224	0.000	0.000	0.000	0.000
151	A	201	ASN	0	0.021	-0.007	40.909	-0.363	-0.363	0.000	0.000	0.000	0.000
152	A	202	GLN	0	-0.057	-0.024	39.353	-0.183	-0.183	0.000	0.000	0.000	0.000
153	A	203	GLN	0	-0.060	-0.027	44.260	-0.116	-0.116	0.000	0.000	0.000	0.000
154	A	204	HIS	0	-0.064	-0.020	46.498	-0.290	-0.290	0.000	0.000	0.000	0.000
155	A	205	LYS	1	0.844	0.921	43.748	-7.107	-7.107	0.000	0.000	0.000	0.000
156	A	206	SER	0	-0.018	-0.008	46.910	-0.210	-0.210	0.000	0.000	0.000	0.000
157	A	207	ASP	-1	-0.825	-0.876	46.424	6.464	6.464	0.000	0.000	0.000	0.000
158	A	208	ALA	0	0.022	0.006	44.105	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	209	MET	0	0.022	0.038	45.784	0.030	0.030	0.000	0.000	0.000	0.000
160	A	210	LEU	0	0.012	0.022	40.221	0.004	0.004	0.000	0.000	0.000	0.000
161	A	211	VAL	0	0.021	0.001	43.920	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	212	MET	0	-0.034	0.000	38.513	0.151	0.151	0.000	0.000	0.000	0.000
163	A	213	SER	0	0.010	0.004	43.799	-0.218	-0.218	0.000	0.000	0.000	0.000
164	A	214	SER	0	-0.056	-0.050	43.458	0.228	0.228	0.000	0.000	0.000	0.000
165	A	215	GLY	0	0.019	0.011	45.409	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	216	GLY	0	-0.035	-0.014	48.057	-0.119	-0.119	0.000	0.000	0.000	0.000
167	A	217	ASN	0	-0.075	-0.034	47.194	-0.181	-0.181	0.000	0.000	0.000	0.000
168	A	218	LEU	0	0.021	0.011	47.525	0.139	0.139	0.000	0.000	0.000	0.000
169	A	219	THR	0	0.005	-0.004	43.357	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	220	THR	0	-0.038	-0.020	44.811	0.037	0.037	0.000	0.000	0.000	0.000
171	A	221	PHE	0	-0.020	-0.021	39.123	0.099	0.099	0.000	0.000	0.000	0.000
172	A	222	GLY	0	0.049	0.016	41.316	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	223	ALA	0	-0.024	-0.016	38.789	0.257	0.257	0.000	0.000	0.000	0.000
174	A	224	ASN	0	-0.070	-0.028	36.395	0.487	0.487	0.000	0.000	0.000	0.000
175	A	225	SER	0	0.050	0.014	36.739	0.113	0.113	0.000	0.000	0.000	0.000
176	A	226	ARG	1	0.882	0.934	33.153	-8.874	-8.874	0.000	0.000	0.000	0.000
177	A	227	PHE	0	-0.018	-0.020	33.715	0.223	0.223	0.000	0.000	0.000	0.000
178	A	228	SER	0	0.052	0.031	33.065	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	229	SER	0	0.030	0.026	32.821	-0.215	-0.215	0.000	0.000	0.000	0.000
180	A	230	VAL	0	-0.013	0.000	34.482	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	231	TYR	0	-0.073	-0.066	37.908	-0.106	-0.106	0.000	0.000	0.000	0.000
182	A	232	LYS	1	0.793	0.893	34.158	-9.030	-9.030	0.000	0.000	0.000	0.000
183	A	233	ASP	-1	-0.805	-0.901	31.929	9.912	9.912	0.000	0.000	0.000	0.000
184	A	234	PHE	0	0.014	-0.013	33.821	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	235	GLY	0	0.027	0.041	37.356	-0.194	-0.194	0.000	0.000	0.000	0.000
186	A	236	PHE	0	0.029	0.025	39.938	-0.228	-0.228	0.000	0.000	0.000	0.000
187	A	237	SER	0	-0.016	-0.010	42.027	0.100	0.100	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.815	-0.923	42.958	7.267	7.267	0.000	0.000	0.000	0.000
189	A	239	THR	0	-0.097	-0.063	45.607	-0.069	-0.069	0.000	0.000	0.000	0.000
190	A	240	VAL	0	0.028	0.004	48.427	-0.124	-0.124	0.000	0.000	0.000	0.000
191	A	241	PRO	0	0.005	0.008	46.165	0.116	0.116	0.000	0.000	0.000	0.000
192	A	242	VAL	0	-0.001	0.031	43.308	-0.122	-0.122	0.000	0.000	0.000	0.000
193	A	243	SER	0	-0.031	-0.023	44.778	0.029	0.029	0.000	0.000	0.000	0.000
194	A	244	LYS	1	0.841	0.922	39.282	-7.568	-7.568	0.000	0.000	0.000	0.000
195	A	245	GLU	-1	-0.674	-0.830	39.554	7.762	7.762	0.000	0.000	0.000	0.000
196	A	246	SER	0	-0.006	-0.007	39.916	0.042	0.042	0.000	0.000	0.000	0.000
197	A	247	SER	0	0.016	-0.004	36.423	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	248	HIS	0	-0.043	-0.024	37.765	0.313	0.313	0.000	0.000	0.000	0.000
199	A	249	GLY	0	0.030	0.027	40.165	-0.106	-0.106	0.000	0.000	0.000	0.000
200	A	250	ASP	-1	-0.915	-0.955	42.391	6.859	6.859	0.000	0.000	0.000	0.000
201	A	251	LEU	0	-0.049	-0.030	46.115	0.008	0.008	0.000	0.000	0.000	0.000
202	A	252	ILE	0	-0.012	-0.001	48.629	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	253	SER	0	-0.014	-0.040	51.178	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	254	PHE	0	0.070	0.015	52.877	0.058	0.058	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.849	-0.910	55.345	5.501	5.501	0.000	0.000	0.000	0.000
206	A	256	TYR	0	0.072	0.050	50.116	0.009	0.009	0.000	0.000	0.000	0.000
207	A	257	ILE	0	0.027	0.002	50.801	0.028	0.028	0.000	0.000	0.000	0.000
208	A	258	ARG	1	0.850	0.926	53.783	-5.329	-5.329	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.949	-0.974	56.681	5.523	5.523	0.000	0.000	0.000	0.000
210	A	260	HIS	0	-0.044	-0.024	53.301	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	261	ASN	0	-0.054	0.022	54.820	0.053	0.053	0.000	0.000	0.000	0.000
212	A	262	PRO	0	0.030	0.019	50.041	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	263	LYS	1	0.820	0.878	50.978	-6.132	-6.132	0.000	0.000	0.000	0.000
214	A	264	THR	0	0.007	0.013	45.734	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	265	LEU	0	-0.041	-0.019	47.712	0.010	0.010	0.000	0.000	0.000	0.000
216	A	266	LEU	0	0.022	0.021	41.321	0.021	0.021	0.000	0.000	0.000	0.000
217	A	267	VAL	0	0.018	0.006	44.460	0.008	0.008	0.000	0.000	0.000	0.000
218	A	268	VAL	0	0.011	-0.001	38.909	0.138	0.138	0.000	0.000	0.000	0.000
219	A	269	ASP	-1	-0.840	-0.943	42.017	6.962	6.962	0.000	0.000	0.000	0.000
220	A	270	ARG	1	0.938	0.938	38.639	-7.689	-7.689	0.000	0.000	0.000	0.000
221	A	271	ASP	-1	-0.758	-0.868	40.742	7.167	7.167	0.000	0.000	0.000	0.000
222	A	272	LYS	1	0.912	0.980	40.965	-7.469	-7.469	0.000	0.000	0.000	0.000
223	A	273	VAL	0	-0.016	-0.010	36.469	0.086	0.086	0.000	0.000	0.000	0.000
224	A	274	VAL	0	-0.062	-0.028	38.174	0.171	0.171	0.000	0.000	0.000	0.000
225	A	275	THR	0	-0.046	-0.017	40.348	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	276	LYS	1	0.938	0.980	42.791	-7.168	-7.168	0.000	0.000	0.000	0.000
227	A	277	GLY	0	-0.020	-0.003	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	278	GLU	-1	-0.835	-0.941	42.893	7.410	7.410	0.000	0.000	0.000	0.000
229	A	279	THR	0	-0.061	-0.022	45.110	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	280	ASN	0	-0.003	-0.006	47.030	0.102	0.102	0.000	0.000	0.000	0.000
231	A	281	ILE	0	0.081	0.047	46.851	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	282	ARG	1	0.919	0.984	49.150	-6.211	-6.211	0.000	0.000	0.000	0.000
233	A	283	GLN	0	-0.041	-0.029	50.876	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	284	THR	0	0.027	0.007	52.149	-0.103	-0.103	0.000	0.000	0.000	0.000
235	A	285	PHE	0	-0.024	-0.020	49.546	-0.071	-0.071	0.000	0.000	0.000	0.000
236	A	286	GLU	-1	-0.813	-0.887	52.536	5.988	5.988	0.000	0.000	0.000	0.000
237	A	287	ASN	0	0.033	0.016	55.068	-0.145	-0.145	0.000	0.000	0.000	0.000
238	A	288	ASP	-1	-0.861	-0.951	58.197	5.174	5.174	0.000	0.000	0.000	0.000
239	A	289	LEU	0	-0.023	-0.012	58.277	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	290	VAL	0	0.009	0.005	53.429	0.026	0.026	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.843	0.926	56.382	-5.612	-5.612	0.000	0.000	0.000	0.000
242	A	292	ALA	0	-0.050	-0.021	58.662	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	293	THR	0	-0.003	-0.006	54.086	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	294	THR	0	-0.028	-0.053	55.146	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	295	ALA	0	0.043	0.036	51.101	0.004	0.004	0.000	0.000	0.000	0.000
246	A	296	TYR	0	-0.001	0.007	53.033	0.041	0.041	0.000	0.000	0.000	0.000
247	A	297	LYS	1	0.850	0.938	54.929	-5.344	-5.344	0.000	0.000	0.000	0.000
248	A	298	ASN	0	-0.027	-0.011	53.582	-0.137	-0.137	0.000	0.000	0.000	0.000
249	A	299	GLY	0	0.004	0.015	53.066	0.069	0.069	0.000	0.000	0.000	0.000
250	A	300	HIS	0	-0.068	-0.037	49.142	0.102	0.102	0.000	0.000	0.000	0.000
251	A	301	ILE	0	0.012	0.002	48.635	0.055	0.055	0.000	0.000	0.000	0.000
252	A	302	ALA	0	0.006	0.011	43.960	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	303	TYR	0	-0.079	-0.078	44.345	0.021	0.021	0.000	0.000	0.000	0.000
254	A	304	LEU	0	0.002	0.015	38.895	0.049	0.049	0.000	0.000	0.000	0.000
255	A	305	ASP	-1	-0.808	-0.919	35.332	8.792	8.792	0.000	0.000	0.000	0.000
256	A	306	VAL	0	-0.029	-0.018	36.657	0.207	0.207	0.000	0.000	0.000	0.000
257	A	307	ASN	0	0.028	-0.014	31.177	0.293	0.293	0.000	0.000	0.000	0.000
258	A	308	ALA	0	-0.024	0.000	31.846	0.304	0.304	0.000	0.000	0.000	0.000
259	A	309	TRP	0	0.006	-0.006	31.847	0.296	0.296	0.000	0.000	0.000	0.000
260	A	310	TYR	0	-0.019	0.002	33.765	0.057	0.057	0.000	0.000	0.000	0.000
261	A	311	ILE	0	-0.042	-0.010	30.821	0.136	0.136	0.000	0.000	0.000	0.000
262	A	312	ALA	0	-0.006	0.000	28.194	0.335	0.335	0.000	0.000	0.000	0.000
263	A	313	ILE	0	-0.021	-0.030	27.120	0.168	0.168	0.000	0.000	0.000	0.000
264	A	314	SER	0	0.070	0.032	24.168	0.492	0.492	0.000	0.000	0.000	0.000
265	A	315	GLY	0	0.032	0.033	24.240	0.573	0.573	0.000	0.000	0.000	0.000
266	A	316	VAL	0	0.002	0.014	21.719	-0.292	-0.292	0.000	0.000	0.000	0.000
267	A	317	LYS	1	0.860	0.908	24.965	-12.260	-12.260	0.000	0.000	0.000	0.000
268	A	318	ALA	0	-0.026	0.000	27.911	-0.444	-0.444	0.000	0.000	0.000	0.000
269	A	319	THR	0	0.021	-0.010	27.279	-0.450	-0.450	0.000	0.000	0.000	0.000
270	A	320	GLU	-1	-0.785	-0.868	27.755	11.133	11.133	0.000	0.000	0.000	0.000
271	A	321	GLN	0	-0.051	-0.032	30.705	-0.217	-0.217	0.000	0.000	0.000	0.000
272	A	322	MET	0	-0.040	-0.005	31.924	-0.212	-0.212	0.000	0.000	0.000	0.000
273	A	323	VAL	0	0.030	0.009	32.094	-0.330	-0.330	0.000	0.000	0.000	0.000
274	A	324	ALA	0	-0.042	-0.019	34.845	-0.295	-0.295	0.000	0.000	0.000	0.000
275	A	325	ASP	-1	-0.774	-0.873	36.961	8.141	8.141	0.000	0.000	0.000	0.000
276	A	326	MET	0	-0.045	-0.018	37.293	-0.270	-0.270	0.000	0.000	0.000	0.000
277	A	327	LYS	1	0.856	0.931	36.540	-8.639	-8.639	0.000	0.000	0.000	0.000
278	A	328	ALA	0	-0.042	-0.001	40.663	-0.188	-0.188	0.000	0.000	0.000	0.000
279	A	329	SER	0	-0.023	-0.001	42.846	-0.220	-0.220	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLU)