FMO DATABASE

FMODB ID: N1QJQ

Calculation Name: 2R6I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R6I

Chain ID: A

ChEMBL ID:

UniProt ID: A9CJ14

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3473189.194273
FMO2-HF: Nuclear repulsion	3369006.837621
FMO2-HF: Total energy	-104182.356651
FMO2-MP2: Total energy	-104488.312102

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:-6:GLU)

Summations of interaction energy for fragment #1(A:-6: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.
143.735	156.096	10.591	-8.508	-14.445	0.044

Interaction energy analysis for fragmet #1(A:-6:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.826 / q_NPA : -0.925

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	-4	LEU	0	0.051	0.014	3.871	-6.191	-4.524	0.004	-0.736	-0.935	0.003
4	A	-3	TYR	0	0.005	0.029	2.442	-6.156	-4.693	2.035	-0.892	-2.606	0.002
5	A	-2	PHE	0	0.026	-0.002	2.525	-13.396	-10.279	1.159	-1.678	-2.598	0.011
6	A	-1	GLN	0	-0.127	-0.060	5.638	-3.442	-3.442	0.000	0.000	0.000	0.000
7	A	0	GLY	0	0.105	0.050	7.755	-2.088	-2.088	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.033	-0.013	7.423	-3.820	-3.820	0.000	0.000	0.000	0.000
9	A	2	ARG	1	0.915	0.959	8.270	-30.793	-30.793	0.000	0.000	0.000	0.000
10	A	3	ASP	-1	-0.849	-0.911	11.635	19.609	19.609	0.000	0.000	0.000	0.000
11	A	4	LEU	0	0.024	0.000	13.154	-1.531	-1.531	0.000	0.000	0.000	0.000
12	A	5	LEU	0	-0.013	0.001	11.888	-1.343	-1.343	0.000	0.000	0.000	0.000
13	A	6	ASN	0	-0.032	-0.028	15.343	-1.549	-1.549	0.000	0.000	0.000	0.000
14	A	7	ASP	-1	-0.814	-0.909	17.446	13.415	13.415	0.000	0.000	0.000	0.000
15	A	8	LEU	0	-0.001	-0.008	17.362	-0.972	-0.972	0.000	0.000	0.000	0.000
16	A	9	SER	0	-0.047	-0.024	19.404	-1.014	-1.014	0.000	0.000	0.000	0.000
17	A	10	GLU	-1	-0.865	-0.888	21.194	11.821	11.821	0.000	0.000	0.000	0.000
18	A	11	GLY	0	0.014	-0.009	23.554	-0.585	-0.585	0.000	0.000	0.000	0.000
19	A	12	LEU	0	-0.005	0.000	21.461	-0.566	-0.566	0.000	0.000	0.000	0.000
20	A	13	SER	0	-0.069	-0.064	23.836	-0.372	-0.372	0.000	0.000	0.000	0.000
21	A	14	HIS	0	0.034	0.020	26.961	-0.537	-0.537	0.000	0.000	0.000	0.000
22	A	15	PRO	0	-0.026	-0.021	29.073	-0.199	-0.199	0.000	0.000	0.000	0.000
23	A	16	ASP	-1	-0.863	-0.923	32.195	8.644	8.644	0.000	0.000	0.000	0.000
24	A	17	PRO	0	0.042	-0.012	32.667	0.257	0.257	0.000	0.000	0.000	0.000
25	A	18	ILE	0	-0.012	0.015	33.520	0.139	0.139	0.000	0.000	0.000	0.000
26	A	19	LEU	0	0.000	-0.002	30.006	0.099	0.099	0.000	0.000	0.000	0.000
27	A	20	ARG	1	0.856	0.948	27.019	-10.516	-10.516	0.000	0.000	0.000	0.000
28	A	21	ALA	0	-0.011	-0.008	28.730	0.342	0.342	0.000	0.000	0.000	0.000
29	A	22	GLN	0	-0.042	-0.024	29.966	0.352	0.352	0.000	0.000	0.000	0.000
30	A	23	ILE	0	0.029	0.025	24.179	0.199	0.199	0.000	0.000	0.000	0.000
31	A	24	GLN	0	0.022	0.010	25.297	0.373	0.373	0.000	0.000	0.000	0.000
32	A	25	MET	0	-0.078	-0.029	26.337	0.201	0.201	0.000	0.000	0.000	0.000
33	A	26	GLN	0	-0.029	-0.011	24.576	-0.295	-0.295	0.000	0.000	0.000	0.000
34	A	27	LYS	1	0.973	1.034	21.680	-11.818	-11.818	0.000	0.000	0.000	0.000
35	A	28	PRO	0	-0.027	-0.019	17.180	-0.321	-0.321	0.000	0.000	0.000	0.000
36	A	29	LEU	0	0.023	0.003	15.802	0.716	0.716	0.000	0.000	0.000	0.000
37	A	30	PRO	0	-0.003	0.015	19.756	-0.600	-0.600	0.000	0.000	0.000	0.000
38	A	31	LYS	1	0.939	0.940	22.946	-10.646	-10.646	0.000	0.000	0.000	0.000
39	A	32	ARG	1	0.741	0.842	25.069	-11.692	-11.692	0.000	0.000	0.000	0.000
40	A	33	PHE	0	-0.031	-0.009	23.227	-0.540	-0.540	0.000	0.000	0.000	0.000
41	A	34	TYR	0	-0.019	-0.039	22.882	-0.167	-0.167	0.000	0.000	0.000	0.000
42	A	35	LYS	1	0.814	0.898	29.030	-8.929	-8.929	0.000	0.000	0.000	0.000
43	A	36	ASP	-1	-0.840	-0.912	29.977	9.608	9.608	0.000	0.000	0.000	0.000
44	A	37	VAL	0	-0.012	0.001	24.283	0.076	0.076	0.000	0.000	0.000	0.000
45	A	38	THR	0	-0.049	-0.025	27.703	-0.185	-0.185	0.000	0.000	0.000	0.000
46	A	39	VAL	0	0.003	0.003	25.746	0.298	0.298	0.000	0.000	0.000	0.000
47	A	40	ALA	0	-0.042	-0.014	28.195	-0.396	-0.396	0.000	0.000	0.000	0.000
48	A	41	ASP	-1	-0.859	-0.941	28.686	9.715	9.715	0.000	0.000	0.000	0.000
49	A	42	VAL	0	-0.055	-0.023	26.918	0.021	0.021	0.000	0.000	0.000	0.000
50	A	43	GLU	-1	-0.948	-0.959	30.331	8.181	8.181	0.000	0.000	0.000	0.000
51	A	44	GLU	-1	-0.956	-0.985	29.819	9.344	9.344	0.000	0.000	0.000	0.000
52	A	45	GLY	0	-0.019	-0.009	30.054	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	46	GLY	0	-0.038	-0.015	26.549	0.341	0.341	0.000	0.000	0.000	0.000
54	A	47	PHE	0	-0.007	-0.011	25.329	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	48	THR	0	0.005	-0.011	24.355	0.446	0.446	0.000	0.000	0.000	0.000
56	A	49	ILE	0	0.006	0.006	22.045	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	50	LEU	0	-0.020	-0.001	25.362	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.005	0.004	24.149	0.052	0.052	0.000	0.000	0.000	0.000
59	A	52	ASP	-1	-0.814	-0.902	28.435	9.593	9.593	0.000	0.000	0.000	0.000
60	A	53	GLY	0	-0.004	-0.001	31.506	-0.314	-0.314	0.000	0.000	0.000	0.000
61	A	54	LYS	1	0.863	0.930	30.245	-9.488	-9.488	0.000	0.000	0.000	0.000
62	A	55	PRO	0	-0.005	0.004	28.024	0.275	0.275	0.000	0.000	0.000	0.000
63	A	56	LEU	0	0.010	0.004	21.241	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	57	ARG	1	0.808	0.887	22.703	-11.423	-11.423	0.000	0.000	0.000	0.000
65	A	58	THR	0	-0.014	-0.033	17.849	0.007	0.007	0.000	0.000	0.000	0.000
66	A	59	PRO	0	0.050	0.024	15.461	-0.604	-0.604	0.000	0.000	0.000	0.000
67	A	60	ALA	0	-0.081	-0.030	18.381	-0.598	-0.598	0.000	0.000	0.000	0.000
68	A	61	LYS	1	0.726	0.855	20.093	-13.726	-13.726	0.000	0.000	0.000	0.000
69	A	62	LYS	1	0.868	0.946	18.771	-15.157	-15.157	0.000	0.000	0.000	0.000
70	A	63	PRO	0	-0.002	0.002	22.446	0.173	0.173	0.000	0.000	0.000	0.000
71	A	64	LEU	0	0.039	0.028	18.299	0.327	0.327	0.000	0.000	0.000	0.000
72	A	65	VAL	0	0.001	0.006	21.087	-0.412	-0.412	0.000	0.000	0.000	0.000
73	A	66	ALA	0	0.026	0.013	20.615	0.648	0.648	0.000	0.000	0.000	0.000
74	A	67	PRO	0	-0.012	-0.023	20.489	-0.543	-0.543	0.000	0.000	0.000	0.000
75	A	68	SER	0	-0.015	-0.027	22.393	-0.497	-0.497	0.000	0.000	0.000	0.000
76	A	69	ARG	1	0.846	0.893	23.761	-10.207	-10.207	0.000	0.000	0.000	0.000
77	A	70	ALA	0	0.009	0.001	23.525	0.128	0.128	0.000	0.000	0.000	0.000
78	A	71	LEU	0	0.029	0.028	17.001	0.350	0.350	0.000	0.000	0.000	0.000
79	A	72	ALA	0	0.019	0.005	20.483	0.413	0.413	0.000	0.000	0.000	0.000
80	A	73	ASP	-1	-0.765	-0.864	22.980	11.232	11.232	0.000	0.000	0.000	0.000
81	A	74	LEU	0	0.006	0.014	17.805	0.123	0.123	0.000	0.000	0.000	0.000
82	A	75	LEU	0	-0.009	0.000	16.943	0.398	0.398	0.000	0.000	0.000	0.000
83	A	76	ARG	1	0.761	0.858	19.950	-11.651	-11.651	0.000	0.000	0.000	0.000
84	A	77	ASP	-1	-0.810	-0.902	21.973	12.298	12.298	0.000	0.000	0.000	0.000
85	A	78	GLU	-1	-0.769	-0.844	14.820	19.582	19.582	0.000	0.000	0.000	0.000
86	A	79	TRP	0	0.032	-0.008	18.247	-0.169	-0.169	0.000	0.000	0.000	0.000
87	A	80	ASP	-1	-0.779	-0.856	21.154	11.194	11.194	0.000	0.000	0.000	0.000
88	A	81	ALA	0	0.003	0.001	19.880	-0.415	-0.415	0.000	0.000	0.000	0.000
89	A	82	GLN	0	0.013	0.026	17.401	0.298	0.298	0.000	0.000	0.000	0.000
90	A	83	LYS	1	0.793	0.890	21.764	-12.405	-12.405	0.000	0.000	0.000	0.000
91	A	84	GLU	-1	-0.938	-0.958	24.075	11.532	11.532	0.000	0.000	0.000	0.000
92	A	85	VAL	0	-0.045	-0.034	20.342	-0.342	-0.342	0.000	0.000	0.000	0.000
93	A	86	VAL	0	-0.010	0.011	18.985	0.356	0.356	0.000	0.000	0.000	0.000
94	A	87	ASN	0	0.039	-0.004	14.963	1.007	1.007	0.000	0.000	0.000	0.000
95	A	88	PRO	0	0.076	0.020	12.833	0.649	0.649	0.000	0.000	0.000	0.000
96	A	89	VAL	0	0.018	0.028	10.090	1.296	1.296	0.000	0.000	0.000	0.000
97	A	90	VAL	0	-0.028	-0.008	10.838	1.629	1.629	0.000	0.000	0.000	0.000
98	A	91	MET	0	-0.047	-0.009	12.704	-1.679	-1.679	0.000	0.000	0.000	0.000
99	A	92	PRO	0	0.058	0.036	9.722	0.285	0.285	0.000	0.000	0.000	0.000
100	A	93	VAL	0	0.020	0.009	11.030	0.634	0.634	0.000	0.000	0.000	0.000
101	A	94	SER	0	-0.037	-0.052	13.638	-0.710	-0.710	0.000	0.000	0.000	0.000
102	A	95	ARG	1	0.700	0.817	7.292	-31.019	-31.019	0.000	0.000	0.000	0.000
103	A	96	HIS	0	0.008	0.033	7.995	1.011	1.011	0.000	0.000	0.000	0.000
104	A	97	VAL	0	0.019	0.004	10.692	-0.581	-0.581	0.000	0.000	0.000	0.000
105	A	98	ASN	0	0.040	0.005	13.416	-1.527	-1.527	0.000	0.000	0.000	0.000
106	A	99	THR	0	-0.018	-0.021	8.243	-0.312	-0.312	0.000	0.000	0.000	0.000
107	A	100	ALA	0	-0.021	-0.003	11.525	-0.480	-0.480	0.000	0.000	0.000	0.000
108	A	101	ILE	0	0.000	0.012	13.560	-0.794	-0.794	0.000	0.000	0.000	0.000
109	A	102	ASP	-1	-0.735	-0.857	15.093	14.742	14.742	0.000	0.000	0.000	0.000
110	A	103	GLY	0	-0.003	0.003	13.280	-0.628	-0.628	0.000	0.000	0.000	0.000
111	A	104	ILE	0	0.013	0.007	10.032	-0.878	-0.878	0.000	0.000	0.000	0.000
112	A	105	ALA	0	-0.028	-0.023	14.087	-0.677	-0.677	0.000	0.000	0.000	0.000
113	A	106	SER	0	-0.089	-0.041	17.351	-0.989	-0.989	0.000	0.000	0.000	0.000
114	A	107	ASP	-1	-0.892	-0.948	16.232	14.172	14.172	0.000	0.000	0.000	0.000
115	A	108	THR	0	0.028	0.010	15.211	0.963	0.963	0.000	0.000	0.000	0.000
116	A	109	GLN	0	0.016	0.015	15.319	0.414	0.414	0.000	0.000	0.000	0.000
117	A	110	ALA	0	0.033	0.021	13.447	0.423	0.423	0.000	0.000	0.000	0.000
118	A	111	VAL	0	-0.016	-0.011	9.018	1.077	1.077	0.000	0.000	0.000	0.000
119	A	112	PHE	0	0.031	0.011	11.007	0.680	0.680	0.000	0.000	0.000	0.000
120	A	113	GLU	-1	-0.885	-0.954	13.475	15.589	15.589	0.000	0.000	0.000	0.000
121	A	114	ASP	-1	-0.845	-0.901	7.092	27.114	27.114	0.000	0.000	0.000	0.000
122	A	115	ILE	0	0.013	0.012	9.132	0.620	0.620	0.000	0.000	0.000	0.000
123	A	116	LEU	0	0.001	0.010	10.537	-0.414	-0.414	0.000	0.000	0.000	0.000
124	A	117	ARG	1	0.798	0.902	10.488	-20.203	-20.203	0.000	0.000	0.000	0.000
125	A	118	PHE	0	0.026	0.009	4.709	0.149	0.205	-0.001	-0.001	-0.055	0.000
126	A	119	SER	0	-0.042	-0.024	10.674	-0.866	-0.866	0.000	0.000	0.000	0.000
127	A	120	SER	0	-0.076	-0.057	13.877	-1.197	-1.197	0.000	0.000	0.000	0.000
128	A	121	SER	0	-0.090	-0.056	12.541	-0.948	-0.948	0.000	0.000	0.000	0.000
129	A	122	ASP	-1	-0.731	-0.830	12.867	21.080	21.080	0.000	0.000	0.000	0.000
130	A	123	LEU	0	0.027	0.019	11.989	-0.952	-0.952	0.000	0.000	0.000	0.000
131	A	124	LEU	0	0.027	0.016	13.971	-0.788	-0.788	0.000	0.000	0.000	0.000
132	A	125	CYS	0	-0.061	-0.020	16.866	-1.029	-1.029	0.000	0.000	0.000	0.000
133	A	126	TYR	0	-0.047	-0.017	16.395	-1.059	-1.059	0.000	0.000	0.000	0.000
134	A	127	ARG	1	0.798	0.891	18.423	-13.454	-13.454	0.000	0.000	0.000	0.000
135	A	128	ALA	0	-0.023	-0.014	21.288	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	129	GLY	0	0.033	0.012	22.589	-0.341	-0.341	0.000	0.000	0.000	0.000
137	A	130	ASP	-1	-0.992	-0.981	25.514	11.354	11.354	0.000	0.000	0.000	0.000
138	A	131	PRO	0	0.031	0.004	24.578	0.453	0.453	0.000	0.000	0.000	0.000
139	A	132	GLU	-1	-0.898	-0.974	26.657	10.625	10.625	0.000	0.000	0.000	0.000
140	A	133	ALA	0	-0.045	-0.017	27.131	0.086	0.086	0.000	0.000	0.000	0.000
141	A	134	LEU	0	-0.001	0.018	19.941	0.150	0.150	0.000	0.000	0.000	0.000
142	A	135	VAL	0	0.022	0.015	23.410	0.368	0.368	0.000	0.000	0.000	0.000
143	A	136	ALA	0	-0.010	0.005	25.504	0.078	0.078	0.000	0.000	0.000	0.000
144	A	137	ARG	1	0.857	0.912	20.988	-13.986	-13.986	0.000	0.000	0.000	0.000
145	A	138	GLN	0	0.027	-0.007	19.076	-0.301	-0.301	0.000	0.000	0.000	0.000
146	A	139	THR	0	-0.043	-0.037	21.805	0.172	0.172	0.000	0.000	0.000	0.000
147	A	140	ASP	-1	-0.967	-0.990	24.841	11.358	11.358	0.000	0.000	0.000	0.000
148	A	141	TYR	0	-0.066	-0.030	20.499	-0.204	-0.204	0.000	0.000	0.000	0.000
149	A	142	TRP	0	-0.009	-0.025	16.140	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	143	ASP	-1	-0.775	-0.874	20.953	12.751	12.751	0.000	0.000	0.000	0.000
151	A	144	PRO	0	0.012	0.008	23.861	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	145	VAL	0	0.032	0.020	18.058	-0.164	-0.164	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.014	-0.004	19.285	0.054	0.054	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.890	-0.964	21.967	10.457	10.457	0.000	0.000	0.000	0.000
155	A	148	TRP	0	-0.024	0.001	18.891	-0.086	-0.086	0.000	0.000	0.000	0.000
156	A	149	ALA	0	0.043	0.018	20.258	-0.242	-0.242	0.000	0.000	0.000	0.000
157	A	150	THR	0	-0.067	-0.034	22.259	-0.572	-0.572	0.000	0.000	0.000	0.000
158	A	151	ASN	0	-0.113	-0.061	25.511	-0.689	-0.689	0.000	0.000	0.000	0.000
159	A	152	VAL	0	-0.037	-0.005	24.686	-0.417	-0.417	0.000	0.000	0.000	0.000
160	A	153	LEU	0	-0.014	0.000	19.939	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	154	GLY	0	-0.040	-0.005	24.201	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	155	ALA	0	-0.019	-0.005	20.956	-0.173	-0.173	0.000	0.000	0.000	0.000
163	A	156	ARG	1	0.887	0.928	22.656	-9.891	-9.891	0.000	0.000	0.000	0.000
164	A	157	PHE	0	0.003	-0.010	17.634	-0.202	-0.202	0.000	0.000	0.000	0.000
165	A	158	ILE	0	-0.067	-0.034	22.114	-0.480	-0.480	0.000	0.000	0.000	0.000
166	A	159	LEU	0	0.027	0.027	21.656	0.581	0.581	0.000	0.000	0.000	0.000
167	A	160	VAL	0	-0.060	-0.042	20.369	-0.533	-0.533	0.000	0.000	0.000	0.000
168	A	161	GLU	-1	-0.891	-0.935	21.720	11.705	11.705	0.000	0.000	0.000	0.000
169	A	162	GLY	0	-0.024	-0.005	22.014	-0.177	-0.177	0.000	0.000	0.000	0.000
170	A	163	VAL	0	-0.003	-0.017	20.899	0.608	0.608	0.000	0.000	0.000	0.000
171	A	164	MET	0	-0.080	-0.029	22.743	-0.564	-0.564	0.000	0.000	0.000	0.000
172	A	165	HIS	0	0.063	0.044	18.954	-0.753	-0.753	0.000	0.000	0.000	0.000
173	A	166	ARG	1	0.900	0.929	23.139	-10.782	-10.782	0.000	0.000	0.000	0.000
174	A	167	ASP	-1	-0.912	-0.953	20.999	12.780	12.780	0.000	0.000	0.000	0.000
175	A	168	GLN	0	0.059	0.043	18.462	-0.899	-0.899	0.000	0.000	0.000	0.000
176	A	169	PRO	0	0.001	-0.003	21.538	-0.217	-0.217	0.000	0.000	0.000	0.000
177	A	170	ARG	1	0.955	0.960	23.141	-10.883	-10.883	0.000	0.000	0.000	0.000
178	A	171	GLU	-1	-0.925	-0.964	23.733	9.951	9.951	0.000	0.000	0.000	0.000
179	A	172	ALA	0	0.010	0.027	22.215	0.035	0.035	0.000	0.000	0.000	0.000
180	A	173	ILE	0	0.060	0.026	17.991	0.218	0.218	0.000	0.000	0.000	0.000
181	A	174	ALA	0	-0.034	-0.016	19.987	0.259	0.259	0.000	0.000	0.000	0.000
182	A	175	ALA	0	0.002	0.006	22.510	0.037	0.037	0.000	0.000	0.000	0.000
183	A	176	PHE	0	0.047	0.018	13.883	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	177	ALA	0	0.011	-0.005	18.260	0.362	0.362	0.000	0.000	0.000	0.000
185	A	178	VAL	0	-0.058	-0.034	19.290	0.004	0.004	0.000	0.000	0.000	0.000
186	A	179	THR	0	0.009	0.009	19.452	-0.224	-0.224	0.000	0.000	0.000	0.000
187	A	180	LEU	0	0.013	0.014	13.581	0.137	0.137	0.000	0.000	0.000	0.000
188	A	181	LYS	1	0.723	0.848	17.472	-13.307	-13.307	0.000	0.000	0.000	0.000
189	A	182	LYS	1	0.742	0.870	20.064	-13.095	-13.095	0.000	0.000	0.000	0.000
190	A	183	TYR	0	-0.029	-0.043	16.320	-0.224	-0.224	0.000	0.000	0.000	0.000
191	A	184	ASP	-1	-0.806	-0.879	16.630	14.617	14.617	0.000	0.000	0.000	0.000
192	A	185	THR	0	-0.031	-0.028	17.174	-0.430	-0.430	0.000	0.000	0.000	0.000
193	A	186	PRO	0	0.040	0.011	14.957	0.734	0.734	0.000	0.000	0.000	0.000
194	A	187	ILE	0	0.007	-0.002	13.502	1.155	1.155	0.000	0.000	0.000	0.000
195	A	188	ALA	0	0.014	0.015	13.383	1.036	1.036	0.000	0.000	0.000	0.000
196	A	189	LEU	0	0.014	0.012	12.203	0.936	0.936	0.000	0.000	0.000	0.000
197	A	190	ALA	0	-0.012	-0.009	9.289	1.609	1.609	0.000	0.000	0.000	0.000
198	A	191	ALA	0	-0.019	-0.004	8.326	2.335	2.335	0.000	0.000	0.000	0.000
199	A	192	LEU	0	0.058	0.020	9.191	1.500	1.500	0.000	0.000	0.000	0.000
200	A	193	HIS	0	-0.028	-0.012	3.712	1.373	1.918	0.019	-0.255	-0.308	0.002
201	A	194	THR	0	-0.030	-0.019	4.326	3.765	3.899	-0.001	-0.008	-0.125	0.000
202	A	195	MET	0	0.013	-0.007	5.265	2.282	2.282	0.000	0.000	0.000	0.000
203	A	196	THR	0	-0.012	0.008	6.860	-1.230	-1.230	0.000	0.000	0.000	0.000
204	A	197	SER	0	-0.057	-0.039	2.191	-0.891	-0.209	3.145	-1.742	-2.086	-0.013
205	A	198	LEU	0	-0.079	-0.045	2.581	1.641	3.796	1.702	-1.237	-2.620	0.012
206	A	199	THR	0	-0.008	-0.027	4.969	-0.773	-0.688	-0.001	-0.009	-0.075	0.000
207	A	200	GLY	0	0.001	0.015	6.836	-1.922	-1.922	0.000	0.000	0.000	0.000
208	A	201	SER	0	-0.019	-0.040	8.394	-2.732	-2.732	0.000	0.000	0.000	0.000
209	A	202	ALA	0	0.040	0.019	10.687	0.326	0.326	0.000	0.000	0.000	0.000
210	A	203	ILE	0	-0.048	-0.027	11.431	-0.944	-0.944	0.000	0.000	0.000	0.000
211	A	204	LEU	0	0.049	0.020	12.454	-0.846	-0.846	0.000	0.000	0.000	0.000
212	A	205	ALA	0	-0.048	-0.005	10.043	-0.465	-0.465	0.000	0.000	0.000	0.000
213	A	206	LEU	0	-0.023	-0.027	12.061	-0.777	-0.777	0.000	0.000	0.000	0.000
214	A	207	ALA	0	0.025	0.016	15.424	-0.733	-0.733	0.000	0.000	0.000	0.000
215	A	208	LEU	0	-0.033	-0.013	12.844	-0.448	-0.448	0.000	0.000	0.000	0.000
216	A	209	ALA	0	-0.050	-0.030	14.955	-0.521	-0.521	0.000	0.000	0.000	0.000
217	A	210	GLU	-1	-0.825	-0.878	16.788	12.536	12.536	0.000	0.000	0.000	0.000
218	A	211	GLY	0	-0.044	-0.011	19.391	-0.706	-0.706	0.000	0.000	0.000	0.000
219	A	212	GLU	-1	-0.944	-0.968	20.500	11.824	11.824	0.000	0.000	0.000	0.000
220	A	213	LEU	0	-0.020	-0.008	17.554	-0.076	-0.076	0.000	0.000	0.000	0.000
221	A	214	THR	0	-0.049	-0.065	19.011	0.549	0.549	0.000	0.000	0.000	0.000
222	A	215	LEU	0	-0.009	-0.019	12.192	0.561	0.561	0.000	0.000	0.000	0.000
223	A	216	GLU	-1	-0.943	-0.970	14.865	18.071	18.071	0.000	0.000	0.000	0.000
224	A	217	GLU	-1	-0.816	-0.871	16.382	14.919	14.919	0.000	0.000	0.000	0.000
225	A	218	ALA	0	0.034	0.007	13.760	0.498	0.498	0.000	0.000	0.000	0.000
226	A	219	TRP	0	-0.029	-0.032	6.132	2.085	2.085	0.000	0.000	0.000	0.000
227	A	220	ALA	0	0.030	0.024	12.511	1.245	1.245	0.000	0.000	0.000	0.000
228	A	221	LEU	0	-0.020	0.013	15.243	-0.691	-0.691	0.000	0.000	0.000	0.000
229	A	222	ALA	0	0.024	0.012	10.334	-0.047	-0.047	0.000	0.000	0.000	0.000
230	A	223	HIS	0	-0.014	-0.016	8.090	4.501	4.501	0.000	0.000	0.000	0.000
231	A	224	LEU	0	-0.007	0.026	12.214	-1.054	-1.054	0.000	0.000	0.000	0.000
232	A	225	ASP	-1	-0.779	-0.893	15.115	17.276	17.276	0.000	0.000	0.000	0.000
233	A	226	GLU	-1	-0.877	-0.937	10.519	26.207	26.207	0.000	0.000	0.000	0.000
234	A	227	ASP	-1	-0.776	-0.854	14.840	19.874	19.874	0.000	0.000	0.000	0.000
235	A	228	TRP	0	-0.009	-0.006	16.936	-1.093	-1.093	0.000	0.000	0.000	0.000
236	A	229	THR	0	-0.026	-0.041	17.338	-1.043	-1.043	0.000	0.000	0.000	0.000
237	A	230	ALA	0	-0.017	-0.009	17.488	-0.709	-0.709	0.000	0.000	0.000	0.000
238	A	231	GLU	-1	-0.872	-0.903	19.474	12.623	12.623	0.000	0.000	0.000	0.000
239	A	232	GLN	0	-0.128	-0.057	22.364	-1.310	-1.310	0.000	0.000	0.000	0.000
240	A	233	TRP	0	-0.095	-0.055	21.345	-0.594	-0.594	0.000	0.000	0.000	0.000
241	A	234	GLY	0	-0.026	-0.003	21.910	-0.259	-0.259	0.000	0.000	0.000	0.000
242	A	235	GLU	-1	-0.951	-0.988	17.703	17.230	17.230	0.000	0.000	0.000	0.000
243	A	236	ASP	-1	-0.863	-0.923	13.936	22.828	22.828	0.000	0.000	0.000	0.000
244	A	237	GLU	-1	-0.924	-0.976	14.326	18.278	18.278	0.000	0.000	0.000	0.000
245	A	238	GLU	-1	-0.813	-0.860	10.554	30.525	30.525	0.000	0.000	0.000	0.000
246	A	239	ALA	0	0.003	-0.011	9.778	3.094	3.094	0.000	0.000	0.000	0.000
247	A	240	LEU	0	0.012	0.005	9.598	3.632	3.632	0.000	0.000	0.000	0.000
248	A	241	GLU	-1	-0.946	-0.964	11.023	24.824	24.824	0.000	0.000	0.000	0.000
249	A	242	ARG	1	0.764	0.839	6.125	-33.870	-33.870	0.000	0.000	0.000	0.000
250	A	243	ARG	1	0.745	0.851	6.636	-18.432	-18.432	0.000	0.000	0.000	0.000
251	A	244	ALA	0	0.011	0.002	8.067	0.017	0.017	0.000	0.000	0.000	0.000
252	A	245	VAL	0	-0.043	-0.033	6.778	-1.009	-1.009	0.000	0.000	0.000	0.000
253	A	246	ARG	1	0.879	0.940	2.464	-66.182	-63.725	2.530	-1.950	-3.037	0.027
254	A	247	LEU	0	0.037	0.025	5.904	-2.017	-2.017	0.000	0.000	0.000	0.000
255	A	248	ILE	0	-0.047	-0.017	9.339	-3.157	-3.157	0.000	0.000	0.000	0.000
256	A	249	ASP	-1	-0.755	-0.871	6.053	32.684	32.684	0.000	0.000	0.000	0.000
257	A	250	MET	0	0.014	0.043	8.022	-1.208	-1.208	0.000	0.000	0.000	0.000
258	A	251	ARG	1	0.965	0.984	9.237	-21.889	-21.889	0.000	0.000	0.000	0.000
259	A	252	ALA	0	-0.017	-0.006	10.778	-1.692	-1.692	0.000	0.000	0.000	0.000
260	A	253	ALA	0	-0.017	0.001	9.138	-1.702	-1.702	0.000	0.000	0.000	0.000
261	A	254	LEU	0	0.074	0.032	11.284	-1.293	-1.293	0.000	0.000	0.000	0.000
262	A	255	ASN	0	-0.045	-0.035	14.243	-0.740	-0.740	0.000	0.000	0.000	0.000
263	A	256	VAL	0	-0.015	-0.009	13.472	-1.276	-1.276	0.000	0.000	0.000	0.000
264	A	257	LEU	0	0.012	0.020	13.688	-1.106	-1.106	0.000	0.000	0.000	0.000
265	A	258	GLU	-1	-0.820	-0.913	16.519	14.718	14.718	0.000	0.000	0.000	0.000
266	A	259	SER	0	-0.086	-0.059	18.561	-1.036	-1.036	0.000	0.000	0.000	0.000
267	A	260	LEU	0	-0.002	0.024	17.312	-0.905	-0.905	0.000	0.000	0.000	0.000
268	A	261	LYS	1	0.831	0.925	21.158	-13.400	-13.400	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:GLU)