FMO DATABASE

FMODB ID: 82M4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3461392.86485
FMO2-HF: Nuclear repulsion	3357211.42268
FMO2-HF: Total energy	-104181.44217
FMO2-MP2: Total energy	-104487.470659

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.
146.832	159.692	4.134	-6.433	-10.558	0.039

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 : -0.849 / q_NPA : -0.932

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	0.047	0.009	3.775	-7.312	-5.103	-0.011	-1.075	-1.122	0.005
4	A	-3	TYR	0	0.015	0.036	2.675	-6.195	-4.510	0.969	-0.639	-2.015	0.003
5	A	-2	PHE	0	0.022	0.007	2.625	-13.251	-10.625	0.685	-1.235	-2.075	0.006
6	A	-1	GLN	0	-0.096	-0.047	5.813	-3.108	-3.108	0.000	0.000	0.000	0.000
7	A	0	GLY	0	0.109	0.063	7.682	-2.500	-2.500	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.016	-0.006	7.539	-3.927	-3.927	0.000	0.000	0.000	0.000
9	A	2	ARG	1	0.909	0.947	8.545	-30.450	-30.450	0.000	0.000	0.000	0.000
10	A	3	ASP	-1	-0.862	-0.915	11.695	19.199	19.199	0.000	0.000	0.000	0.000
11	A	4	LEU	0	0.007	-0.009	13.147	-1.479	-1.479	0.000	0.000	0.000	0.000
12	A	5	LEU	0	-0.011	0.000	11.958	-1.320	-1.320	0.000	0.000	0.000	0.000
13	A	6	ASN	0	-0.025	-0.032	15.282	-1.551	-1.551	0.000	0.000	0.000	0.000
14	A	7	ASP	-1	-0.812	-0.897	17.418	13.417	13.417	0.000	0.000	0.000	0.000
15	A	8	LEU	0	0.005	-0.012	17.328	-0.936	-0.936	0.000	0.000	0.000	0.000
16	A	9	SER	0	-0.041	-0.022	19.263	-0.978	-0.978	0.000	0.000	0.000	0.000
17	A	10	GLU	-1	-0.908	-0.914	21.078	12.008	12.008	0.000	0.000	0.000	0.000
18	A	11	GLY	0	0.012	-0.009	23.602	-0.526	-0.526	0.000	0.000	0.000	0.000
19	A	12	LEU	0	-0.018	-0.006	21.122	-0.441	-0.441	0.000	0.000	0.000	0.000
20	A	13	SER	0	-0.082	-0.070	24.048	-0.471	-0.471	0.000	0.000	0.000	0.000
21	A	14	HIS	0	0.016	0.012	26.985	-0.526	-0.526	0.000	0.000	0.000	0.000
22	A	15	PRO	0	-0.011	-0.014	29.137	-0.236	-0.236	0.000	0.000	0.000	0.000
23	A	16	ASP	-1	-0.928	-0.962	32.623	8.606	8.606	0.000	0.000	0.000	0.000
24	A	17	PRO	0	0.060	0.007	32.667	0.261	0.261	0.000	0.000	0.000	0.000
25	A	18	ILE	0	-0.004	0.009	33.484	0.146	0.146	0.000	0.000	0.000	0.000
26	A	19	LEU	0	0.005	-0.004	30.245	0.135	0.135	0.000	0.000	0.000	0.000
27	A	20	ARG	1	0.884	0.979	27.383	-10.404	-10.404	0.000	0.000	0.000	0.000
28	A	21	ALA	0	-0.025	-0.013	28.733	0.334	0.334	0.000	0.000	0.000	0.000
29	A	22	GLN	0	-0.033	-0.018	29.755	0.349	0.349	0.000	0.000	0.000	0.000
30	A	23	ILE	0	0.024	0.011	24.161	0.192	0.192	0.000	0.000	0.000	0.000
31	A	24	GLN	0	0.030	0.020	24.943	0.443	0.443	0.000	0.000	0.000	0.000
32	A	25	MET	0	-0.090	-0.032	26.300	0.195	0.195	0.000	0.000	0.000	0.000
33	A	26	GLN	0	-0.050	-0.032	24.512	-0.180	-0.180	0.000	0.000	0.000	0.000
34	A	27	LYS	1	0.956	1.027	21.878	-11.922	-11.922	0.000	0.000	0.000	0.000
35	A	28	PRO	0	-0.015	-0.017	17.244	-0.286	-0.286	0.000	0.000	0.000	0.000
36	A	29	LEU	0	0.027	-0.003	16.007	0.733	0.733	0.000	0.000	0.000	0.000
37	A	30	PRO	0	-0.004	0.011	19.994	-0.572	-0.572	0.000	0.000	0.000	0.000
38	A	31	LYS	1	0.979	0.975	23.244	-10.586	-10.586	0.000	0.000	0.000	0.000
39	A	32	ARG	1	0.730	0.858	25.271	-11.810	-11.810	0.000	0.000	0.000	0.000
40	A	33	PHE	0	-0.010	-0.004	23.576	-0.478	-0.478	0.000	0.000	0.000	0.000
41	A	34	TYR	0	-0.039	-0.046	23.252	-0.201	-0.201	0.000	0.000	0.000	0.000
42	A	35	LYS	1	0.802	0.870	29.356	-9.007	-9.007	0.000	0.000	0.000	0.000
43	A	36	ASP	-1	-0.850	-0.911	30.317	9.515	9.515	0.000	0.000	0.000	0.000
44	A	37	VAL	0	-0.003	0.008	24.777	0.072	0.072	0.000	0.000	0.000	0.000
45	A	38	THR	0	-0.043	-0.030	28.193	-0.207	-0.207	0.000	0.000	0.000	0.000
46	A	39	VAL	0	0.003	0.008	26.403	0.248	0.248	0.000	0.000	0.000	0.000
47	A	40	ALA	0	-0.017	-0.005	28.597	-0.381	-0.381	0.000	0.000	0.000	0.000
48	A	41	ASP	-1	-0.880	-0.943	29.231	9.581	9.581	0.000	0.000	0.000	0.000
49	A	42	VAL	0	-0.057	-0.022	27.205	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	43	GLU	-1	-0.940	-0.964	30.593	8.202	8.202	0.000	0.000	0.000	0.000
51	A	44	GLU	-1	-0.962	-0.984	30.181	9.266	9.266	0.000	0.000	0.000	0.000
52	A	45	GLY	0	-0.022	-0.009	30.129	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	46	GLY	0	-0.029	-0.016	26.760	0.277	0.277	0.000	0.000	0.000	0.000
54	A	47	PHE	0	-0.044	-0.022	25.754	-0.332	-0.332	0.000	0.000	0.000	0.000
55	A	48	THR	0	0.002	-0.014	24.750	0.463	0.463	0.000	0.000	0.000	0.000
56	A	49	ILE	0	-0.003	-0.003	22.622	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	50	LEU	0	-0.039	-0.017	25.666	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.008	0.001	24.265	0.068	0.068	0.000	0.000	0.000	0.000
59	A	52	ASP	-1	-0.804	-0.895	28.561	9.671	9.671	0.000	0.000	0.000	0.000
60	A	53	GLY	0	-0.003	-0.007	31.776	-0.300	-0.300	0.000	0.000	0.000	0.000
61	A	54	LYS	1	0.907	0.947	30.440	-9.433	-9.433	0.000	0.000	0.000	0.000
62	A	55	PRO	0	0.011	0.016	27.948	0.266	0.266	0.000	0.000	0.000	0.000
63	A	56	LEU	0	0.006	0.020	21.326	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	57	ARG	1	0.850	0.904	23.069	-11.252	-11.252	0.000	0.000	0.000	0.000
65	A	58	THR	0	-0.005	-0.023	18.022	0.066	0.066	0.000	0.000	0.000	0.000
66	A	59	PRO	0	0.075	0.040	15.549	-0.620	-0.620	0.000	0.000	0.000	0.000
67	A	60	ALA	0	-0.098	-0.031	18.317	-0.606	-0.606	0.000	0.000	0.000	0.000
68	A	61	LYS	1	0.749	0.861	19.986	-13.861	-13.861	0.000	0.000	0.000	0.000
69	A	62	LYS	1	0.842	0.935	19.348	-14.872	-14.872	0.000	0.000	0.000	0.000
70	A	63	PRO	0	0.012	-0.001	22.928	0.124	0.124	0.000	0.000	0.000	0.000
71	A	64	LEU	0	0.053	0.036	18.610	0.337	0.337	0.000	0.000	0.000	0.000
72	A	65	VAL	0	0.004	0.015	21.757	-0.344	-0.344	0.000	0.000	0.000	0.000
73	A	66	ALA	0	-0.001	-0.005	21.257	0.617	0.617	0.000	0.000	0.000	0.000
74	A	67	PRO	0	0.021	-0.006	21.241	-0.562	-0.562	0.000	0.000	0.000	0.000
75	A	68	SER	0	-0.017	-0.022	23.220	-0.426	-0.426	0.000	0.000	0.000	0.000
76	A	69	ARG	1	0.884	0.906	24.648	-10.267	-10.267	0.000	0.000	0.000	0.000
77	A	70	ALA	0	-0.025	-0.011	23.851	0.145	0.145	0.000	0.000	0.000	0.000
78	A	71	LEU	0	0.055	0.038	17.554	0.324	0.324	0.000	0.000	0.000	0.000
79	A	72	ALA	0	0.020	0.018	20.995	0.425	0.425	0.000	0.000	0.000	0.000
80	A	73	ASP	-1	-0.748	-0.865	23.327	11.290	11.290	0.000	0.000	0.000	0.000
81	A	74	LEU	0	-0.019	0.014	18.068	0.175	0.175	0.000	0.000	0.000	0.000
82	A	75	LEU	0	-0.021	-0.017	17.482	0.347	0.347	0.000	0.000	0.000	0.000
83	A	76	ARG	1	0.727	0.836	20.454	-11.639	-11.639	0.000	0.000	0.000	0.000
84	A	77	ASP	-1	-0.808	-0.908	22.096	12.343	12.343	0.000	0.000	0.000	0.000
85	A	78	GLU	-1	-0.746	-0.817	15.190	19.348	19.348	0.000	0.000	0.000	0.000
86	A	79	TRP	0	0.035	-0.002	18.751	-0.210	-0.210	0.000	0.000	0.000	0.000
87	A	80	ASP	-1	-0.751	-0.846	21.552	11.084	11.084	0.000	0.000	0.000	0.000
88	A	81	ALA	0	-0.019	0.001	20.371	-0.530	-0.530	0.000	0.000	0.000	0.000
89	A	82	GLN	0	0.013	0.024	17.754	0.488	0.488	0.000	0.000	0.000	0.000
90	A	83	LYS	1	0.802	0.897	22.034	-12.476	-12.476	0.000	0.000	0.000	0.000
91	A	84	GLU	-1	-0.927	-0.955	24.131	11.588	11.588	0.000	0.000	0.000	0.000
92	A	85	VAL	0	-0.028	-0.026	20.405	-0.325	-0.325	0.000	0.000	0.000	0.000
93	A	86	VAL	0	-0.022	0.003	19.049	0.446	0.446	0.000	0.000	0.000	0.000
94	A	87	ASN	0	0.049	0.005	15.194	1.090	1.090	0.000	0.000	0.000	0.000
95	A	88	PRO	0	0.073	0.018	12.795	0.552	0.552	0.000	0.000	0.000	0.000
96	A	89	VAL	0	0.010	0.020	10.139	1.477	1.477	0.000	0.000	0.000	0.000
97	A	90	VAL	0	-0.026	-0.010	10.925	1.805	1.805	0.000	0.000	0.000	0.000
98	A	91	MET	0	-0.066	-0.018	12.748	-1.637	-1.637	0.000	0.000	0.000	0.000
99	A	92	PRO	0	0.044	0.020	9.828	0.266	0.266	0.000	0.000	0.000	0.000
100	A	93	VAL	0	0.016	0.008	11.360	0.288	0.288	0.000	0.000	0.000	0.000
101	A	94	SER	0	-0.040	-0.059	14.108	-0.554	-0.554	0.000	0.000	0.000	0.000
102	A	95	ARG	1	0.710	0.832	7.664	-30.809	-30.809	0.000	0.000	0.000	0.000
103	A	96	HIS	0	0.012	0.026	8.473	0.884	0.884	0.000	0.000	0.000	0.000
104	A	97	VAL	0	0.025	0.006	11.301	-0.514	-0.514	0.000	0.000	0.000	0.000
105	A	98	ASN	0	0.030	0.004	13.567	-1.510	-1.510	0.000	0.000	0.000	0.000
106	A	99	THR	0	-0.009	-0.009	8.709	-0.346	-0.346	0.000	0.000	0.000	0.000
107	A	100	ALA	0	-0.015	0.005	11.994	-0.572	-0.572	0.000	0.000	0.000	0.000
108	A	101	ILE	0	-0.005	0.007	14.072	-0.822	-0.822	0.000	0.000	0.000	0.000
109	A	102	ASP	-1	-0.794	-0.893	15.413	14.656	14.656	0.000	0.000	0.000	0.000
110	A	103	GLY	0	-0.001	0.004	12.974	-0.436	-0.436	0.000	0.000	0.000	0.000
111	A	104	ILE	0	0.001	-0.001	10.553	-0.511	-0.511	0.000	0.000	0.000	0.000
112	A	105	ALA	0	-0.039	-0.029	14.452	-0.754	-0.754	0.000	0.000	0.000	0.000
113	A	106	SER	0	-0.044	-0.017	17.558	-0.629	-0.629	0.000	0.000	0.000	0.000
114	A	107	ASP	-1	-0.918	-0.967	16.582	13.905	13.905	0.000	0.000	0.000	0.000
115	A	108	THR	0	0.021	0.002	15.567	0.909	0.909	0.000	0.000	0.000	0.000
116	A	109	GLN	0	0.023	0.008	15.532	0.506	0.506	0.000	0.000	0.000	0.000
117	A	110	ALA	0	0.046	0.044	13.088	0.403	0.403	0.000	0.000	0.000	0.000
118	A	111	VAL	0	0.012	-0.003	9.571	0.911	0.911	0.000	0.000	0.000	0.000
119	A	112	PHE	0	0.027	0.021	11.386	0.661	0.661	0.000	0.000	0.000	0.000
120	A	113	GLU	-1	-0.937	-0.988	13.532	15.297	15.297	0.000	0.000	0.000	0.000
121	A	114	ASP	-1	-0.880	-0.923	7.111	26.968	26.968	0.000	0.000	0.000	0.000
122	A	115	ILE	0	0.026	0.012	9.393	0.545	0.545	0.000	0.000	0.000	0.000
123	A	116	LEU	0	-0.010	-0.004	10.682	-0.307	-0.307	0.000	0.000	0.000	0.000
124	A	117	ARG	1	0.877	0.943	10.236	-20.151	-20.151	0.000	0.000	0.000	0.000
125	A	118	PHE	0	0.016	0.000	4.821	0.132	0.132	0.000	0.000	0.000	0.000
126	A	119	SER	0	-0.053	-0.025	10.845	-0.724	-0.724	0.000	0.000	0.000	0.000
127	A	120	SER	0	-0.078	-0.049	14.179	-1.217	-1.217	0.000	0.000	0.000	0.000
128	A	121	SER	0	-0.085	-0.049	12.448	-0.921	-0.921	0.000	0.000	0.000	0.000
129	A	122	ASP	-1	-0.733	-0.834	12.810	20.732	20.732	0.000	0.000	0.000	0.000
130	A	123	LEU	0	0.028	0.012	11.715	-0.915	-0.915	0.000	0.000	0.000	0.000
131	A	124	LEU	0	0.022	0.014	13.677	-0.746	-0.746	0.000	0.000	0.000	0.000
132	A	125	CYS	0	-0.061	-0.030	16.808	-1.001	-1.001	0.000	0.000	0.000	0.000
133	A	126	TYR	0	-0.077	-0.027	16.703	-1.107	-1.107	0.000	0.000	0.000	0.000
134	A	127	ARG	1	0.815	0.902	18.736	-13.098	-13.098	0.000	0.000	0.000	0.000
135	A	128	ALA	0	0.001	-0.008	21.305	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	129	GLY	0	-0.003	-0.001	22.599	-0.425	-0.425	0.000	0.000	0.000	0.000
137	A	130	ASP	-1	-0.981	-0.972	25.172	11.154	11.154	0.000	0.000	0.000	0.000
138	A	131	PRO	0	0.016	-0.008	24.237	0.432	0.432	0.000	0.000	0.000	0.000
139	A	132	GLU	-1	-0.887	-0.974	26.598	10.569	10.569	0.000	0.000	0.000	0.000
140	A	133	ALA	0	-0.025	-0.009	27.176	0.047	0.047	0.000	0.000	0.000	0.000
141	A	134	LEU	0	-0.008	0.025	19.891	0.133	0.133	0.000	0.000	0.000	0.000
142	A	135	VAL	0	0.054	0.037	23.419	0.375	0.375	0.000	0.000	0.000	0.000
143	A	136	ALA	0	-0.040	-0.013	25.405	0.101	0.101	0.000	0.000	0.000	0.000
144	A	137	ARG	1	0.873	0.921	21.666	-13.779	-13.779	0.000	0.000	0.000	0.000
145	A	138	GLN	0	0.002	-0.009	18.964	-0.389	-0.389	0.000	0.000	0.000	0.000
146	A	139	THR	0	-0.030	-0.044	22.254	0.245	0.245	0.000	0.000	0.000	0.000
147	A	140	ASP	-1	-0.983	-0.977	25.375	11.082	11.082	0.000	0.000	0.000	0.000
148	A	141	TYR	0	-0.049	-0.045	20.900	-0.192	-0.192	0.000	0.000	0.000	0.000
149	A	142	TRP	0	-0.025	-0.022	16.036	0.231	0.231	0.000	0.000	0.000	0.000
150	A	143	ASP	-1	-0.805	-0.889	21.350	12.573	12.573	0.000	0.000	0.000	0.000
151	A	144	PRO	0	0.029	0.027	24.020	-0.171	-0.171	0.000	0.000	0.000	0.000
152	A	145	VAL	0	0.046	0.024	18.172	-0.156	-0.156	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.011	-0.004	19.391	0.010	0.010	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.916	-0.968	22.207	10.498	10.498	0.000	0.000	0.000	0.000
155	A	148	TRP	0	-0.015	0.012	19.255	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	149	ALA	0	0.038	0.021	20.717	-0.289	-0.289	0.000	0.000	0.000	0.000
157	A	150	THR	0	-0.048	-0.023	22.728	-0.534	-0.534	0.000	0.000	0.000	0.000
158	A	151	ASN	0	-0.106	-0.071	25.747	-0.670	-0.670	0.000	0.000	0.000	0.000
159	A	152	VAL	0	-0.038	-0.013	24.999	-0.395	-0.395	0.000	0.000	0.000	0.000
160	A	153	LEU	0	-0.026	-0.012	20.387	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	154	GLY	0	-0.038	0.001	24.691	-0.096	-0.096	0.000	0.000	0.000	0.000
162	A	155	ALA	0	-0.043	-0.019	21.548	-0.114	-0.114	0.000	0.000	0.000	0.000
163	A	156	ARG	1	0.914	0.942	23.156	-9.817	-9.817	0.000	0.000	0.000	0.000
164	A	157	PHE	0	0.000	0.001	18.240	-0.135	-0.135	0.000	0.000	0.000	0.000
165	A	158	ILE	0	-0.060	-0.040	22.376	-0.418	-0.418	0.000	0.000	0.000	0.000
166	A	159	LEU	0	0.044	0.028	21.811	0.548	0.548	0.000	0.000	0.000	0.000
167	A	160	VAL	0	-0.060	-0.034	20.229	-0.521	-0.521	0.000	0.000	0.000	0.000
168	A	161	GLU	-1	-0.887	-0.929	22.125	11.545	11.545	0.000	0.000	0.000	0.000
169	A	162	GLY	0	-0.005	-0.007	22.494	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	163	VAL	0	-0.001	-0.008	21.114	0.581	0.581	0.000	0.000	0.000	0.000
171	A	164	MET	0	-0.093	-0.034	22.727	-0.566	-0.566	0.000	0.000	0.000	0.000
172	A	165	HIS	0	0.073	0.049	18.757	-0.780	-0.780	0.000	0.000	0.000	0.000
173	A	166	ARG	1	0.896	0.924	22.937	-10.726	-10.726	0.000	0.000	0.000	0.000
174	A	167	ASP	-1	-0.902	-0.937	21.017	12.946	12.946	0.000	0.000	0.000	0.000
175	A	168	GLN	0	0.035	0.026	18.739	-0.937	-0.937	0.000	0.000	0.000	0.000
176	A	169	PRO	0	0.007	0.001	21.880	-0.181	-0.181	0.000	0.000	0.000	0.000
177	A	170	ARG	1	0.964	0.959	23.422	-10.713	-10.713	0.000	0.000	0.000	0.000
178	A	171	GLU	-1	-0.934	-0.973	23.969	9.802	9.802	0.000	0.000	0.000	0.000
179	A	172	ALA	0	0.011	0.026	22.222	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	173	ILE	0	0.051	0.022	18.015	0.156	0.156	0.000	0.000	0.000	0.000
181	A	174	ALA	0	-0.029	-0.015	20.426	0.177	0.177	0.000	0.000	0.000	0.000
182	A	175	ALA	0	0.009	0.012	22.968	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	176	PHE	0	0.035	0.012	14.548	-0.056	-0.056	0.000	0.000	0.000	0.000
184	A	177	ALA	0	-0.002	-0.019	18.753	0.342	0.342	0.000	0.000	0.000	0.000
185	A	178	VAL	0	-0.044	-0.015	19.782	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	179	THR	0	0.020	0.009	20.123	-0.239	-0.239	0.000	0.000	0.000	0.000
187	A	180	LEU	0	0.021	0.013	14.134	0.079	0.079	0.000	0.000	0.000	0.000
188	A	181	LYS	1	0.774	0.885	18.149	-12.970	-12.970	0.000	0.000	0.000	0.000
189	A	182	LYS	1	0.755	0.885	20.746	-12.901	-12.901	0.000	0.000	0.000	0.000
190	A	183	TYR	0	-0.055	-0.054	16.912	-0.167	-0.167	0.000	0.000	0.000	0.000
191	A	184	ASP	-1	-0.803	-0.883	17.201	14.245	14.245	0.000	0.000	0.000	0.000
192	A	185	THR	0	-0.035	-0.017	18.263	-0.172	-0.172	0.000	0.000	0.000	0.000
193	A	186	PRO	0	0.053	0.027	15.883	0.737	0.737	0.000	0.000	0.000	0.000
194	A	187	ILE	0	0.009	-0.013	14.254	1.096	1.096	0.000	0.000	0.000	0.000
195	A	188	ALA	0	0.004	0.013	14.065	0.966	0.966	0.000	0.000	0.000	0.000
196	A	189	LEU	0	0.023	0.008	12.745	1.010	1.010	0.000	0.000	0.000	0.000
197	A	190	ALA	0	-0.027	-0.018	10.012	1.638	1.638	0.000	0.000	0.000	0.000
198	A	191	ALA	0	-0.028	-0.008	9.062	2.240	2.240	0.000	0.000	0.000	0.000
199	A	192	LEU	0	0.064	0.021	9.695	1.706	1.706	0.000	0.000	0.000	0.000
200	A	193	HIS	0	-0.025	-0.016	3.932	2.060	2.414	0.006	-0.159	-0.202	0.001
201	A	194	THR	0	-0.024	-0.023	4.998	3.737	3.737	0.000	0.000	0.000	0.000
202	A	195	MET	0	0.019	0.001	5.744	2.134	2.134	0.000	0.000	0.000	0.000
203	A	196	THR	0	-0.025	0.001	7.248	-1.309	-1.309	0.000	0.000	0.000	0.000
204	A	197	SER	0	-0.073	-0.033	2.450	0.681	1.863	0.784	-0.787	-1.179	-0.005
205	A	198	LEU	0	-0.048	-0.032	2.864	1.912	3.905	0.395	-0.830	-1.557	0.005
206	A	199	THR	0	-0.025	-0.018	5.148	-0.178	-0.106	-0.001	-0.004	-0.066	0.000
207	A	200	GLY	0	-0.015	-0.001	6.992	-0.929	-0.929	0.000	0.000	0.000	0.000
208	A	201	SER	0	-0.021	-0.040	8.142	-2.636	-2.636	0.000	0.000	0.000	0.000
209	A	202	ALA	0	0.026	0.013	10.977	0.269	0.269	0.000	0.000	0.000	0.000
210	A	203	ILE	0	-0.021	-0.014	11.784	-0.742	-0.742	0.000	0.000	0.000	0.000
211	A	204	LEU	0	0.060	0.034	12.661	-0.794	-0.794	0.000	0.000	0.000	0.000
212	A	205	ALA	0	-0.052	-0.006	10.477	-0.482	-0.482	0.000	0.000	0.000	0.000
213	A	206	LEU	0	-0.023	-0.029	12.518	-0.846	-0.846	0.000	0.000	0.000	0.000
214	A	207	ALA	0	0.022	0.015	15.790	-0.610	-0.610	0.000	0.000	0.000	0.000
215	A	208	LEU	0	-0.029	-0.027	13.417	-0.476	-0.476	0.000	0.000	0.000	0.000
216	A	209	ALA	0	-0.047	-0.031	15.688	-0.533	-0.533	0.000	0.000	0.000	0.000
217	A	210	GLU	-1	-0.857	-0.892	17.401	12.509	12.509	0.000	0.000	0.000	0.000
218	A	211	GLY	0	-0.047	-0.016	19.971	-0.735	-0.735	0.000	0.000	0.000	0.000
219	A	212	GLU	-1	-0.962	-0.971	20.803	11.882	11.882	0.000	0.000	0.000	0.000
220	A	213	LEU	0	-0.022	-0.006	17.509	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	214	THR	0	-0.042	-0.060	19.743	0.380	0.380	0.000	0.000	0.000	0.000
222	A	215	LEU	0	0.012	-0.021	12.980	0.587	0.587	0.000	0.000	0.000	0.000
223	A	216	GLU	-1	-0.952	-0.967	15.748	17.164	17.164	0.000	0.000	0.000	0.000
224	A	217	GLU	-1	-0.842	-0.886	16.874	14.776	14.776	0.000	0.000	0.000	0.000
225	A	218	ALA	0	0.065	0.024	14.464	0.549	0.549	0.000	0.000	0.000	0.000
226	A	219	TRP	0	-0.042	-0.031	6.851	2.139	2.139	0.000	0.000	0.000	0.000
227	A	220	ALA	0	0.032	0.009	12.959	1.202	1.202	0.000	0.000	0.000	0.000
228	A	221	LEU	0	-0.045	0.000	15.750	-0.368	-0.368	0.000	0.000	0.000	0.000
229	A	222	ALA	0	0.042	0.011	10.678	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	223	HIS	0	-0.071	-0.049	8.612	3.250	3.250	0.000	0.000	0.000	0.000
231	A	224	LEU	0	0.006	0.023	12.660	-0.969	-0.969	0.000	0.000	0.000	0.000
232	A	225	ASP	-1	-0.828	-0.922	14.782	17.459	17.459	0.000	0.000	0.000	0.000
233	A	226	GLU	-1	-0.879	-0.939	10.420	25.796	25.796	0.000	0.000	0.000	0.000
234	A	227	ASP	-1	-0.733	-0.831	14.769	19.797	19.797	0.000	0.000	0.000	0.000
235	A	228	TRP	0	0.005	0.015	17.145	-1.048	-1.048	0.000	0.000	0.000	0.000
236	A	229	THR	0	-0.017	-0.040	17.404	-0.972	-0.972	0.000	0.000	0.000	0.000
237	A	230	ALA	0	-0.004	0.010	17.550	-0.697	-0.697	0.000	0.000	0.000	0.000
238	A	231	GLU	-1	-0.859	-0.898	19.520	12.338	12.338	0.000	0.000	0.000	0.000
239	A	232	GLN	0	-0.127	-0.059	22.197	-1.318	-1.318	0.000	0.000	0.000	0.000
240	A	233	TRP	0	-0.100	-0.072	21.216	-0.533	-0.533	0.000	0.000	0.000	0.000
241	A	234	GLY	0	-0.050	-0.010	21.904	-0.360	-0.360	0.000	0.000	0.000	0.000
242	A	235	GLU	-1	-0.963	-1.000	17.423	17.347	17.347	0.000	0.000	0.000	0.000
243	A	236	ASP	-1	-0.849	-0.920	14.033	22.551	22.551	0.000	0.000	0.000	0.000
244	A	237	GLU	-1	-0.944	-0.991	14.490	18.014	18.014	0.000	0.000	0.000	0.000
245	A	238	GLU	-1	-0.837	-0.889	10.621	30.189	30.189	0.000	0.000	0.000	0.000
246	A	239	ALA	0	-0.006	-0.004	10.167	3.136	3.136	0.000	0.000	0.000	0.000
247	A	240	LEU	0	0.007	-0.007	9.780	3.697	3.697	0.000	0.000	0.000	0.000
248	A	241	GLU	-1	-0.931	-0.951	11.068	24.213	24.213	0.000	0.000	0.000	0.000
249	A	242	ARG	1	0.791	0.863	6.075	-35.026	-35.026	0.000	0.000	0.000	0.000
250	A	243	ARG	1	0.762	0.865	6.976	-19.158	-19.158	0.000	0.000	0.000	0.000
251	A	244	ALA	0	0.005	-0.007	8.338	0.819	0.819	0.000	0.000	0.000	0.000
252	A	245	VAL	0	-0.030	-0.017	7.019	-1.748	-1.748	0.000	0.000	0.000	0.000
253	A	246	ARG	1	0.919	0.964	2.471	-63.152	-60.413	1.307	-1.704	-2.342	0.024
254	A	247	LEU	0	0.005	0.009	6.508	-1.648	-1.648	0.000	0.000	0.000	0.000
255	A	248	ILE	0	-0.040	-0.013	9.720	-2.777	-2.777	0.000	0.000	0.000	0.000
256	A	249	ASP	-1	-0.761	-0.878	6.199	32.907	32.907	0.000	0.000	0.000	0.000
257	A	250	MET	0	0.019	0.041	8.208	-1.080	-1.080	0.000	0.000	0.000	0.000
258	A	251	ARG	1	0.978	0.988	9.519	-21.326	-21.326	0.000	0.000	0.000	0.000
259	A	252	ALA	0	-0.053	-0.019	11.152	-1.798	-1.798	0.000	0.000	0.000	0.000
260	A	253	ALA	0	-0.013	0.001	9.640	-1.655	-1.655	0.000	0.000	0.000	0.000
261	A	254	LEU	0	0.103	0.043	11.790	-1.094	-1.094	0.000	0.000	0.000	0.000
262	A	255	ASN	0	-0.003	-0.002	14.809	-0.779	-0.779	0.000	0.000	0.000	0.000
263	A	256	VAL	0	0.018	0.002	14.080	-1.199	-1.199	0.000	0.000	0.000	0.000
264	A	257	LEU	0	0.020	0.035	14.242	-1.117	-1.117	0.000	0.000	0.000	0.000
265	A	258	GLU	-1	-0.898	-0.953	16.913	14.273	14.273	0.000	0.000	0.000	0.000
266	A	259	SER	0	-0.096	-0.069	19.096	-1.046	-1.046	0.000	0.000	0.000	0.000
267	A	260	LEU	0	-0.006	0.015	17.740	-0.817	-0.817	0.000	0.000	0.000	0.000
268	A	261	LYS	1	0.829	0.919	21.827	-13.204	-13.204	0.000	0.000	0.000	0.000

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