FMO DATABASE

FMODB ID: 4JN8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3829339.172991
FMO2-HF: Nuclear repulsion	3721534.358656
FMO2-HF: Total energy	-107804.814335
FMO2-MP2: Total energy	-108123.51339

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.
93.812	97.113	4.803	-2.897	-5.208	0.009

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 : -0.977

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	-0.006	0.008	3.791	-3.366	-1.414	-0.033	-0.960	-0.960	0.005
4	A	54	THR	0	-0.029	-0.048	6.820	-0.503	-0.503	0.000	0.000	0.000	0.000
5	A	55	ILE	0	-0.058	-0.025	10.244	-0.980	-0.980	0.000	0.000	0.000	0.000
6	A	56	GLU	-1	-0.938	-0.971	13.101	14.476	14.476	0.000	0.000	0.000	0.000
7	A	57	HIS	0	0.021	-0.003	16.490	-0.797	-0.797	0.000	0.000	0.000	0.000
8	A	58	ARG	1	0.867	0.906	19.412	-11.540	-11.540	0.000	0.000	0.000	0.000
9	A	59	LEU	0	-0.082	-0.041	21.465	-0.543	-0.543	0.000	0.000	0.000	0.000
10	A	60	GLY	0	0.019	0.027	19.998	0.101	0.101	0.000	0.000	0.000	0.000
11	A	61	LYS	1	0.943	0.966	14.948	-15.360	-15.360	0.000	0.000	0.000	0.000
12	A	62	THR	0	-0.008	-0.006	12.176	-0.626	-0.626	0.000	0.000	0.000	0.000
13	A	63	THR	0	-0.012	0.004	7.829	0.219	0.219	0.000	0.000	0.000	0.000
14	A	64	LEU	0	-0.007	0.001	7.605	-1.497	-1.497	0.000	0.000	0.000	0.000
15	A	65	GLU	-1	-0.917	-0.954	1.856	60.853	60.121	4.751	-1.361	-2.658	0.003
16	A	66	GLN	0	-0.055	-0.041	2.986	0.521	2.322	0.086	-0.553	-1.334	0.001
17	A	67	LYS	1	0.891	0.953	4.542	-39.807	-39.527	-0.001	-0.023	-0.256	0.000
18	A	68	PRO	0	0.048	0.042	7.108	1.141	1.141	0.000	0.000	0.000	0.000
19	A	69	GLN	0	-0.037	-0.035	8.281	-4.858	-4.858	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.822	0.918	11.158	-20.692	-20.692	0.000	0.000	0.000	0.000
21	A	71	VAL	0	0.050	0.029	12.876	0.139	0.139	0.000	0.000	0.000	0.000
22	A	72	VAL	0	0.003	0.006	15.207	-1.070	-1.070	0.000	0.000	0.000	0.000
23	A	73	VAL	0	0.002	0.002	18.222	0.357	0.357	0.000	0.000	0.000	0.000
24	A	74	ILE	0	0.014	0.004	20.502	-0.681	-0.681	0.000	0.000	0.000	0.000
25	A	75	GLY	0	0.013	-0.009	23.407	0.134	0.134	0.000	0.000	0.000	0.000
26	A	76	VAL	0	0.007	-0.007	24.739	0.363	0.363	0.000	0.000	0.000	0.000
27	A	77	GLY	0	0.034	0.026	25.757	0.102	0.102	0.000	0.000	0.000	0.000
28	A	78	ALA	0	0.024	0.013	20.599	0.252	0.252	0.000	0.000	0.000	0.000
29	A	79	LEU	0	-0.002	0.003	21.069	0.523	0.523	0.000	0.000	0.000	0.000
30	A	80	ASP	-1	-0.737	-0.852	22.616	12.224	12.224	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.012	0.019	20.523	0.179	0.179	0.000	0.000	0.000	0.000
32	A	82	ILE	0	-0.008	-0.012	16.911	0.527	0.527	0.000	0.000	0.000	0.000
33	A	83	ASP	-1	-0.845	-0.895	18.780	14.050	14.050	0.000	0.000	0.000	0.000
34	A	84	SER	0	-0.058	-0.040	21.144	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	85	PHE	0	-0.096	-0.048	16.984	-0.255	-0.255	0.000	0.000	0.000	0.000
36	A	86	GLY	0	-0.021	-0.003	16.994	0.949	0.949	0.000	0.000	0.000	0.000
37	A	87	ILE	0	-0.031	-0.001	13.174	0.789	0.789	0.000	0.000	0.000	0.000
38	A	88	GLU	-1	-0.874	-0.905	16.554	13.783	13.783	0.000	0.000	0.000	0.000
39	A	89	PRO	0	-0.045	-0.002	17.460	0.761	0.761	0.000	0.000	0.000	0.000
40	A	90	VAL	0	0.000	-0.022	17.117	-0.561	-0.561	0.000	0.000	0.000	0.000
41	A	91	ALA	0	-0.010	-0.011	19.729	-0.728	-0.728	0.000	0.000	0.000	0.000
42	A	92	VAL	0	0.011	0.011	21.403	0.538	0.538	0.000	0.000	0.000	0.000
43	A	93	SER	0	-0.014	0.017	24.026	-0.350	-0.350	0.000	0.000	0.000	0.000
44	A	94	LYS	1	0.811	0.911	26.797	-11.037	-11.037	0.000	0.000	0.000	0.000
45	A	95	PHE	0	0.003	-0.019	30.231	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	96	ASP	-1	-0.870	-0.933	32.808	8.556	8.556	0.000	0.000	0.000	0.000
47	A	97	GLY	0	0.010	0.007	35.472	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	98	THR	0	-0.118	-0.060	30.110	0.243	0.243	0.000	0.000	0.000	0.000
49	A	99	PRO	0	0.006	0.016	30.548	-0.251	-0.251	0.000	0.000	0.000	0.000
50	A	100	ASP	-1	-0.838	-0.932	32.148	9.019	9.019	0.000	0.000	0.000	0.000
51	A	101	TYR	0	-0.093	-0.065	27.741	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	102	LEU	0	-0.001	0.005	25.670	0.405	0.405	0.000	0.000	0.000	0.000
53	A	103	ALA	0	0.021	0.001	28.892	0.117	0.117	0.000	0.000	0.000	0.000
54	A	104	LYS	1	0.940	0.976	22.983	-13.513	-13.513	0.000	0.000	0.000	0.000
55	A	105	TYR	0	-0.056	-0.067	22.503	0.114	0.114	0.000	0.000	0.000	0.000
56	A	106	LYS	1	0.960	0.981	27.631	-9.174	-9.174	0.000	0.000	0.000	0.000
57	A	107	SER	0	-0.044	-0.006	29.833	-0.203	-0.203	0.000	0.000	0.000	0.000
58	A	108	ASP	-1	-0.855	-0.940	29.446	10.044	10.044	0.000	0.000	0.000	0.000
59	A	109	LYS	1	0.872	0.947	24.719	-12.472	-12.472	0.000	0.000	0.000	0.000
60	A	110	TYR	0	-0.098	-0.091	22.424	0.165	0.165	0.000	0.000	0.000	0.000
61	A	111	PRO	0	0.040	0.028	23.977	-0.523	-0.523	0.000	0.000	0.000	0.000
62	A	112	SER	0	0.030	0.007	25.471	0.402	0.402	0.000	0.000	0.000	0.000
63	A	113	ALA	0	0.031	0.006	23.440	0.037	0.037	0.000	0.000	0.000	0.000
64	A	114	GLY	0	0.062	0.039	25.364	0.057	0.057	0.000	0.000	0.000	0.000
65	A	115	SER	0	-0.007	0.006	28.562	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	116	LEU	0	-0.028	-0.033	28.486	0.330	0.330	0.000	0.000	0.000	0.000
67	A	117	PHE	0	-0.042	-0.041	28.610	0.188	0.188	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.927	-0.956	29.637	9.624	9.624	0.000	0.000	0.000	0.000
69	A	119	PRO	0	-0.006	-0.003	24.875	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	120	ASP	-1	-0.828	-0.897	26.696	10.532	10.532	0.000	0.000	0.000	0.000
71	A	121	PHE	0	0.033	-0.016	24.266	0.474	0.474	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.909	-0.940	24.571	10.589	10.589	0.000	0.000	0.000	0.000
73	A	123	THR	0	-0.026	-0.025	24.859	0.431	0.431	0.000	0.000	0.000	0.000
74	A	124	ILE	0	-0.030	-0.028	20.227	0.622	0.622	0.000	0.000	0.000	0.000
75	A	125	TYR	0	-0.011	-0.004	20.573	0.702	0.702	0.000	0.000	0.000	0.000
76	A	126	THR	0	-0.036	-0.015	20.847	0.492	0.492	0.000	0.000	0.000	0.000
77	A	127	GLN	0	-0.074	-0.031	19.862	0.711	0.711	0.000	0.000	0.000	0.000
78	A	128	LYS	1	0.911	0.972	16.551	-14.853	-14.853	0.000	0.000	0.000	0.000
79	A	129	PRO	0	-0.001	0.004	15.333	0.990	0.990	0.000	0.000	0.000	0.000
80	A	130	ASP	-1	-0.820	-0.915	9.617	26.826	26.826	0.000	0.000	0.000	0.000
81	A	131	LEU	0	-0.048	-0.028	10.990	0.845	0.845	0.000	0.000	0.000	0.000
82	A	132	ILE	0	-0.021	0.002	12.946	-0.998	-0.998	0.000	0.000	0.000	0.000
83	A	133	VAL	0	0.006	0.006	15.660	0.175	0.175	0.000	0.000	0.000	0.000
84	A	134	ILE	0	0.011	0.005	17.945	-0.677	-0.677	0.000	0.000	0.000	0.000
85	A	135	GLY	0	0.037	0.029	21.567	0.133	0.133	0.000	0.000	0.000	0.000
86	A	136	PRO	0	0.019	-0.009	24.417	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	137	ARG	1	0.786	0.901	26.866	-10.065	-10.065	0.000	0.000	0.000	0.000
88	A	138	ALA	0	0.057	0.036	25.269	-0.319	-0.319	0.000	0.000	0.000	0.000
89	A	139	SER	0	-0.035	-0.025	25.042	0.085	0.085	0.000	0.000	0.000	0.000
90	A	140	LYS	1	0.935	0.958	26.095	-9.509	-9.509	0.000	0.000	0.000	0.000
91	A	141	SER	0	0.046	0.029	26.048	-0.236	-0.236	0.000	0.000	0.000	0.000
92	A	142	TYR	0	-0.004	-0.009	17.494	0.247	0.247	0.000	0.000	0.000	0.000
93	A	143	ASP	-1	-0.852	-0.913	21.836	11.999	11.999	0.000	0.000	0.000	0.000
94	A	144	GLU	-1	-0.866	-0.942	22.723	11.800	11.800	0.000	0.000	0.000	0.000
95	A	145	LEU	0	-0.035	-0.026	20.316	0.323	0.323	0.000	0.000	0.000	0.000
96	A	146	SER	0	-0.091	-0.043	18.062	0.675	0.675	0.000	0.000	0.000	0.000
97	A	147	LYS	1	0.855	0.931	17.749	-11.417	-11.417	0.000	0.000	0.000	0.000
98	A	148	ILE	0	-0.075	-0.021	18.184	0.288	0.288	0.000	0.000	0.000	0.000
99	A	149	ALA	0	0.026	0.011	13.970	0.737	0.737	0.000	0.000	0.000	0.000
100	A	150	PRO	0	0.038	0.029	10.480	-1.053	-1.053	0.000	0.000	0.000	0.000
101	A	151	THR	0	0.046	0.020	13.542	-0.176	-0.176	0.000	0.000	0.000	0.000
102	A	152	ILE	0	-0.026	-0.005	12.475	0.051	0.051	0.000	0.000	0.000	0.000
103	A	153	VAL	0	-0.023	-0.010	16.823	-0.489	-0.489	0.000	0.000	0.000	0.000
104	A	154	PHE	0	-0.023	-0.004	18.900	0.340	0.340	0.000	0.000	0.000	0.000
105	A	155	ALA	0	-0.056	-0.059	21.161	-0.648	-0.648	0.000	0.000	0.000	0.000
106	A	156	ALA	0	0.030	0.035	24.111	0.216	0.216	0.000	0.000	0.000	0.000
107	A	157	GLU	-1	-0.836	-0.905	25.660	11.267	11.267	0.000	0.000	0.000	0.000
108	A	158	ALA	0	-0.024	-0.009	28.418	-0.123	-0.123	0.000	0.000	0.000	0.000
109	A	159	ASP	-1	-0.891	-0.942	29.601	9.953	9.953	0.000	0.000	0.000	0.000
110	A	160	GLN	0	-0.019	-0.030	24.439	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	161	GLY	0	0.031	0.028	29.776	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	162	TYR	0	-0.024	-0.023	28.357	0.421	0.421	0.000	0.000	0.000	0.000
113	A	163	TRP	0	-0.002	-0.017	25.173	0.625	0.625	0.000	0.000	0.000	0.000
114	A	164	GLU	-1	-0.875	-0.934	26.094	11.378	11.378	0.000	0.000	0.000	0.000
115	A	165	SER	0	-0.039	-0.015	24.284	0.589	0.589	0.000	0.000	0.000	0.000
116	A	166	THR	0	0.016	-0.011	22.943	0.677	0.677	0.000	0.000	0.000	0.000
117	A	167	GLN	0	0.005	0.016	22.052	0.992	0.992	0.000	0.000	0.000	0.000
118	A	168	GLN	0	-0.019	-0.001	16.744	0.406	0.406	0.000	0.000	0.000	0.000
119	A	169	GLN	0	-0.007	-0.003	18.060	1.377	1.377	0.000	0.000	0.000	0.000
120	A	170	TRP	0	0.001	-0.026	17.671	0.946	0.946	0.000	0.000	0.000	0.000
121	A	171	ARG	1	0.850	0.897	16.030	-13.407	-13.407	0.000	0.000	0.000	0.000
122	A	172	ASN	0	-0.051	-0.028	13.895	1.883	1.883	0.000	0.000	0.000	0.000
123	A	173	LEU	0	0.018	0.015	12.605	1.659	1.659	0.000	0.000	0.000	0.000
124	A	174	GLY	0	0.008	0.007	12.275	1.556	1.556	0.000	0.000	0.000	0.000
125	A	175	LYS	1	0.948	0.979	9.651	-18.581	-18.581	0.000	0.000	0.000	0.000
126	A	176	VAL	0	0.019	0.017	7.951	3.438	3.438	0.000	0.000	0.000	0.000
127	A	177	PHE	0	0.015	-0.014	7.906	3.704	3.704	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.020	0.015	6.838	1.027	1.027	0.000	0.000	0.000	0.000
129	A	179	ILE	0	-0.036	-0.015	8.879	-1.072	-1.072	0.000	0.000	0.000	0.000
130	A	180	GLU	-1	-0.831	-0.938	9.695	25.217	25.217	0.000	0.000	0.000	0.000
131	A	181	PRO	0	0.000	-0.001	13.410	-1.453	-1.453	0.000	0.000	0.000	0.000
132	A	182	ALA	0	0.011	0.011	16.265	-1.128	-1.128	0.000	0.000	0.000	0.000
133	A	183	VAL	0	-0.011	-0.005	15.665	-1.006	-1.006	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.787	-0.882	17.377	14.528	14.528	0.000	0.000	0.000	0.000
135	A	185	ALA	0	-0.002	0.015	19.804	-0.805	-0.805	0.000	0.000	0.000	0.000
136	A	186	LYS	1	0.797	0.898	21.534	-12.771	-12.771	0.000	0.000	0.000	0.000
137	A	187	ILE	0	-0.003	-0.014	20.029	-0.654	-0.654	0.000	0.000	0.000	0.000
138	A	188	GLU	-1	-0.935	-0.954	23.647	11.079	11.079	0.000	0.000	0.000	0.000
139	A	189	GLN	0	-0.015	-0.012	25.865	-0.185	-0.185	0.000	0.000	0.000	0.000
140	A	190	VAL	0	-0.016	-0.019	26.745	-0.465	-0.465	0.000	0.000	0.000	0.000
141	A	191	ASP	-1	-0.810	-0.906	27.168	10.116	10.116	0.000	0.000	0.000	0.000
142	A	192	ALA	0	0.020	0.016	29.066	-0.418	-0.418	0.000	0.000	0.000	0.000
143	A	193	GLN	0	-0.040	-0.027	31.305	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	194	PHE	0	0.034	0.019	29.349	-0.326	-0.326	0.000	0.000	0.000	0.000
145	A	195	LYS	1	0.903	0.966	30.403	-10.180	-10.180	0.000	0.000	0.000	0.000
146	A	196	SER	0	-0.054	-0.030	34.829	-0.324	-0.324	0.000	0.000	0.000	0.000
147	A	197	ILE	0	-0.025	-0.011	35.737	-0.251	-0.251	0.000	0.000	0.000	0.000
148	A	198	MET	0	-0.006	0.010	35.753	-0.225	-0.225	0.000	0.000	0.000	0.000
149	A	199	GLN	0	-0.054	-0.034	38.472	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	200	TYR	0	0.038	0.020	40.890	-0.220	-0.220	0.000	0.000	0.000	0.000
151	A	201	ASN	0	0.008	-0.022	40.903	-0.345	-0.345	0.000	0.000	0.000	0.000
152	A	202	GLN	0	-0.049	-0.019	39.632	-0.182	-0.182	0.000	0.000	0.000	0.000
153	A	203	GLN	0	-0.062	-0.028	44.277	-0.165	-0.165	0.000	0.000	0.000	0.000
154	A	204	HIS	0	-0.051	-0.008	46.450	-0.281	-0.281	0.000	0.000	0.000	0.000
155	A	205	LYS	1	0.833	0.915	43.518	-7.057	-7.057	0.000	0.000	0.000	0.000
156	A	206	SER	0	-0.049	-0.023	46.879	-0.205	-0.205	0.000	0.000	0.000	0.000
157	A	207	ASP	-1	-0.830	-0.890	46.362	6.441	6.441	0.000	0.000	0.000	0.000
158	A	208	ALA	0	0.015	0.001	43.996	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	209	MET	0	0.009	0.034	45.652	0.030	0.030	0.000	0.000	0.000	0.000
160	A	210	LEU	0	0.013	0.020	40.136	0.000	0.000	0.000	0.000	0.000	0.000
161	A	211	VAL	0	0.021	-0.004	43.798	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	212	MET	0	-0.045	-0.005	38.997	0.141	0.141	0.000	0.000	0.000	0.000
163	A	213	SER	0	0.010	-0.002	43.980	-0.214	-0.214	0.000	0.000	0.000	0.000
164	A	214	SER	0	-0.034	-0.028	43.596	0.221	0.221	0.000	0.000	0.000	0.000
165	A	215	GLY	0	0.020	0.014	45.594	-0.069	-0.069	0.000	0.000	0.000	0.000
166	A	216	GLY	0	-0.031	-0.012	48.218	-0.117	-0.117	0.000	0.000	0.000	0.000
167	A	217	ASN	0	-0.044	-0.012	47.344	-0.228	-0.228	0.000	0.000	0.000	0.000
168	A	218	LEU	0	0.013	0.005	47.709	0.137	0.137	0.000	0.000	0.000	0.000
169	A	219	THR	0	0.010	-0.001	44.279	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	220	THR	0	-0.041	-0.016	44.847	0.030	0.030	0.000	0.000	0.000	0.000
171	A	221	PHE	0	-0.009	-0.015	39.122	0.119	0.119	0.000	0.000	0.000	0.000
172	A	222	GLY	0	0.056	0.016	41.188	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	223	ALA	0	-0.008	-0.010	38.660	0.255	0.255	0.000	0.000	0.000	0.000
174	A	224	ASN	0	-0.072	-0.030	36.365	0.469	0.469	0.000	0.000	0.000	0.000
175	A	225	SER	0	0.048	0.015	36.605	0.116	0.116	0.000	0.000	0.000	0.000
176	A	226	ARG	1	0.896	0.938	33.287	-8.832	-8.832	0.000	0.000	0.000	0.000
177	A	227	PHE	0	-0.020	-0.016	33.624	0.226	0.226	0.000	0.000	0.000	0.000
178	A	228	SER	0	0.044	0.028	32.703	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	229	SER	0	0.025	0.023	32.744	-0.215	-0.215	0.000	0.000	0.000	0.000
180	A	230	VAL	0	0.014	0.013	34.362	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	231	TYR	0	-0.064	-0.051	37.814	-0.111	-0.111	0.000	0.000	0.000	0.000
182	A	232	LYS	1	0.808	0.900	34.053	-8.938	-8.938	0.000	0.000	0.000	0.000
183	A	233	ASP	-1	-0.792	-0.886	31.877	9.813	9.813	0.000	0.000	0.000	0.000
184	A	234	PHE	0	0.019	-0.009	33.805	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	235	GLY	0	0.024	0.041	37.296	-0.196	-0.196	0.000	0.000	0.000	0.000
186	A	236	PHE	0	0.036	0.026	39.905	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	237	SER	0	-0.033	-0.023	41.967	0.094	0.094	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.783	-0.888	42.409	7.237	7.237	0.000	0.000	0.000	0.000
189	A	239	THR	0	-0.090	-0.068	45.505	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	240	VAL	0	0.012	-0.005	48.260	-0.124	-0.124	0.000	0.000	0.000	0.000
191	A	241	PRO	0	-0.005	-0.019	46.247	0.123	0.123	0.000	0.000	0.000	0.000
192	A	242	VAL	0	-0.008	0.036	42.955	-0.130	-0.130	0.000	0.000	0.000	0.000
193	A	243	SER	0	-0.027	-0.019	44.774	0.040	0.040	0.000	0.000	0.000	0.000
194	A	244	LYS	1	0.885	0.954	38.990	-7.605	-7.605	0.000	0.000	0.000	0.000
195	A	245	GLU	-1	-0.723	-0.858	39.489	7.666	7.666	0.000	0.000	0.000	0.000
196	A	246	SER	0	-0.014	-0.024	39.925	0.029	0.029	0.000	0.000	0.000	0.000
197	A	247	SER	0	-0.023	-0.024	36.712	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	248	HIS	0	-0.045	-0.030	37.840	0.265	0.265	0.000	0.000	0.000	0.000
199	A	249	GLY	0	0.048	0.044	40.264	-0.096	-0.096	0.000	0.000	0.000	0.000
200	A	250	ASP	-1	-0.911	-0.949	42.507	6.860	6.860	0.000	0.000	0.000	0.000
201	A	251	LEU	0	-0.047	-0.032	46.206	0.004	0.004	0.000	0.000	0.000	0.000
202	A	252	ILE	0	-0.011	0.001	48.708	-0.096	-0.096	0.000	0.000	0.000	0.000
203	A	253	SER	0	0.024	0.002	51.284	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	254	PHE	0	0.057	0.006	52.941	0.051	0.051	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.891	-0.953	55.441	5.444	5.444	0.000	0.000	0.000	0.000
206	A	256	TYR	0	0.101	0.048	49.190	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	257	ILE	0	0.013	-0.002	50.820	0.028	0.028	0.000	0.000	0.000	0.000
208	A	258	ARG	1	0.859	0.939	53.709	-5.300	-5.300	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.980	-0.994	56.539	5.520	5.520	0.000	0.000	0.000	0.000
210	A	260	HIS	0	-0.037	-0.018	53.173	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	261	ASN	0	-0.072	0.002	54.683	0.061	0.061	0.000	0.000	0.000	0.000
212	A	262	PRO	0	0.037	0.019	49.939	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	263	LYS	1	0.879	0.929	50.813	-5.977	-5.977	0.000	0.000	0.000	0.000
214	A	264	THR	0	0.018	0.019	45.536	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	265	LEU	0	-0.045	-0.016	47.620	0.013	0.013	0.000	0.000	0.000	0.000
216	A	266	LEU	0	0.024	0.019	41.204	0.024	0.024	0.000	0.000	0.000	0.000
217	A	267	VAL	0	0.025	0.010	44.409	0.014	0.014	0.000	0.000	0.000	0.000
218	A	268	VAL	0	0.009	0.000	39.235	0.133	0.133	0.000	0.000	0.000	0.000
219	A	269	ASP	-1	-0.826	-0.941	42.183	6.951	6.951	0.000	0.000	0.000	0.000
220	A	270	ARG	1	0.934	0.934	38.457	-7.733	-7.733	0.000	0.000	0.000	0.000
221	A	271	ASP	-1	-0.808	-0.912	40.965	7.136	7.136	0.000	0.000	0.000	0.000
222	A	272	LYS	1	0.872	0.955	41.474	-7.347	-7.347	0.000	0.000	0.000	0.000
223	A	273	VAL	0	0.009	0.012	36.669	0.096	0.096	0.000	0.000	0.000	0.000
224	A	274	VAL	0	-0.074	-0.038	38.387	0.178	0.178	0.000	0.000	0.000	0.000
225	A	275	THR	0	-0.050	-0.015	40.537	-0.096	-0.096	0.000	0.000	0.000	0.000
226	A	276	LYS	1	0.988	0.988	43.012	-7.140	-7.140	0.000	0.000	0.000	0.000
227	A	277	GLY	0	-0.041	-0.002	44.508	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	278	GLU	-1	-0.848	-0.944	42.174	7.644	7.644	0.000	0.000	0.000	0.000
229	A	279	THR	0	-0.071	-0.029	45.400	-0.044	-0.044	0.000	0.000	0.000	0.000
230	A	280	ASN	0	0.005	-0.002	47.333	0.131	0.131	0.000	0.000	0.000	0.000
231	A	281	ILE	0	0.067	0.040	47.028	-0.148	-0.148	0.000	0.000	0.000	0.000
232	A	282	ARG	1	0.969	1.005	49.418	-6.202	-6.202	0.000	0.000	0.000	0.000
233	A	283	GLN	0	-0.056	-0.035	51.100	-0.069	-0.069	0.000	0.000	0.000	0.000
234	A	284	THR	0	0.009	-0.002	52.452	-0.096	-0.096	0.000	0.000	0.000	0.000
235	A	285	PHE	0	-0.028	-0.014	49.980	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	286	GLU	-1	-0.867	-0.930	52.509	5.989	5.989	0.000	0.000	0.000	0.000
237	A	287	ASN	0	0.031	0.020	55.193	-0.118	-0.118	0.000	0.000	0.000	0.000
238	A	288	ASP	-1	-0.878	-0.967	58.352	5.124	5.124	0.000	0.000	0.000	0.000
239	A	289	LEU	0	-0.028	-0.014	58.229	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	290	VAL	0	0.030	0.016	53.551	0.020	0.020	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.914	0.956	56.374	-5.501	-5.501	0.000	0.000	0.000	0.000
242	A	292	ALA	0	-0.084	-0.029	58.612	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	293	THR	0	-0.010	0.006	54.081	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	294	THR	0	-0.026	-0.044	54.693	-0.064	-0.064	0.000	0.000	0.000	0.000
245	A	295	ALA	0	0.054	0.035	50.977	0.001	0.001	0.000	0.000	0.000	0.000
246	A	296	TYR	0	-0.016	0.008	52.876	0.032	0.032	0.000	0.000	0.000	0.000
247	A	297	LYS	1	0.899	0.955	54.759	-5.270	-5.270	0.000	0.000	0.000	0.000
248	A	298	ASN	0	-0.023	-0.009	53.541	-0.136	-0.136	0.000	0.000	0.000	0.000
249	A	299	GLY	0	0.000	0.016	52.968	0.063	0.063	0.000	0.000	0.000	0.000
250	A	300	HIS	0	-0.057	-0.031	48.958	0.090	0.090	0.000	0.000	0.000	0.000
251	A	301	ILE	0	0.016	0.002	48.598	0.059	0.059	0.000	0.000	0.000	0.000
252	A	302	ALA	0	0.002	0.006	43.825	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	303	TYR	0	-0.088	-0.078	44.394	0.020	0.020	0.000	0.000	0.000	0.000
254	A	304	LEU	0	0.000	0.011	38.752	0.046	0.046	0.000	0.000	0.000	0.000
255	A	305	ASP	-1	-0.839	-0.921	35.785	8.726	8.726	0.000	0.000	0.000	0.000
256	A	306	VAL	0	-0.010	-0.014	36.815	0.206	0.206	0.000	0.000	0.000	0.000
257	A	307	ASN	0	0.047	-0.002	31.213	0.249	0.249	0.000	0.000	0.000	0.000
258	A	308	ALA	0	-0.028	-0.005	32.016	0.307	0.307	0.000	0.000	0.000	0.000
259	A	309	TRP	0	-0.001	-0.008	31.940	0.298	0.298	0.000	0.000	0.000	0.000
260	A	310	TYR	0	-0.018	0.008	33.866	0.050	0.050	0.000	0.000	0.000	0.000
261	A	311	ILE	0	-0.043	-0.009	31.016	0.137	0.137	0.000	0.000	0.000	0.000
262	A	312	ALA	0	-0.022	-0.010	28.460	0.337	0.337	0.000	0.000	0.000	0.000
263	A	313	ILE	0	-0.025	-0.033	26.964	0.137	0.137	0.000	0.000	0.000	0.000
264	A	314	SER	0	0.058	0.009	24.096	0.381	0.381	0.000	0.000	0.000	0.000
265	A	315	GLY	0	0.021	0.028	24.200	0.565	0.565	0.000	0.000	0.000	0.000
266	A	316	VAL	0	0.010	0.016	21.998	-0.291	-0.291	0.000	0.000	0.000	0.000
267	A	317	LYS	1	0.953	0.969	25.159	-12.010	-12.010	0.000	0.000	0.000	0.000
268	A	318	ALA	0	-0.023	0.005	28.161	-0.431	-0.431	0.000	0.000	0.000	0.000
269	A	319	THR	0	0.025	-0.003	27.117	-0.438	-0.438	0.000	0.000	0.000	0.000
270	A	320	GLU	-1	-0.843	-0.919	27.925	10.938	10.938	0.000	0.000	0.000	0.000
271	A	321	GLN	0	-0.038	-0.015	30.884	-0.202	-0.202	0.000	0.000	0.000	0.000
272	A	322	MET	0	-0.042	-0.007	31.742	-0.208	-0.208	0.000	0.000	0.000	0.000
273	A	323	VAL	0	0.034	0.014	32.049	-0.321	-0.321	0.000	0.000	0.000	0.000
274	A	324	ALA	0	-0.049	-0.024	34.773	-0.290	-0.290	0.000	0.000	0.000	0.000
275	A	325	ASP	-1	-0.777	-0.889	37.120	8.048	8.048	0.000	0.000	0.000	0.000
276	A	326	MET	0	-0.053	-0.021	37.137	-0.257	-0.257	0.000	0.000	0.000	0.000
277	A	327	LYS	1	0.889	0.946	36.583	-8.498	-8.498	0.000	0.000	0.000	0.000
278	A	328	ALA	0	-0.040	-0.001	40.631	-0.187	-0.187	0.000	0.000	0.000	0.000
279	A	329	SER	0	-0.022	0.000	42.774	-0.216	-0.216	0.000	0.000	0.000	0.000

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