FMO DATABASE

FMODB ID: 9M432

Calculation Name: 5UI5-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UI5

Chain ID: I

ChEMBL ID:

UniProt ID: O66858

Base Structure: X-ray

Registration Date: 2023-09-26

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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4694903.462394
FMO2-HF: Nuclear repulsion	4562378.801706
FMO2-HF: Total energy	-132524.660688
FMO2-MP2: Total energy	-132919.157279

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(I:73:GLU)

Summations of interaction energy for fragment #1(I:73: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.
44.165	53.627	1.72	-4.436	-6.747	0.005

Interaction energy analysis for fragmet #1(I:73:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.840 / q_NPA : -0.912

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	I	75	GLU	-1	-0.954	-0.977	2.487	26.642	32.225	0.510	-2.492	-3.602	0.019
4	I	76	GLU	-1	-0.941	-0.969	2.610	19.769	22.830	1.204	-1.801	-2.464	-0.014
5	I	77	LEU	0	0.032	0.014	4.185	-4.182	-3.950	0.000	-0.054	-0.178	0.000
6	I	78	GLN	0	0.005	-0.008	6.344	-3.546	-3.546	0.000	0.000	0.000	0.000
7	I	79	GLN	0	-0.063	-0.023	7.415	-3.340	-3.340	0.000	0.000	0.000	0.000
8	I	80	ASN	0	-0.026	-0.038	7.319	-3.902	-3.902	0.000	0.000	0.000	0.000
9	I	81	ILE	0	-0.009	0.013	10.567	-1.787	-1.787	0.000	0.000	0.000	0.000
10	I	82	LYS	1	0.940	0.954	12.455	-20.422	-20.422	0.000	0.000	0.000	0.000
11	I	83	LEU	0	-0.100	-0.016	12.942	-1.035	-1.035	0.000	0.000	0.000	0.000
12	I	84	GLU	-1	-0.898	-0.966	15.670	13.787	13.787	0.000	0.000	0.000	0.000
13	I	85	LEU	0	-0.089	-0.025	14.996	-0.663	-0.663	0.000	0.000	0.000	0.000
14	I	86	GLU	-1	-0.906	-0.955	18.210	12.760	12.760	0.000	0.000	0.000	0.000
15	I	87	GLY	0	-0.029	-0.015	21.174	-0.337	-0.337	0.000	0.000	0.000	0.000
16	I	88	LYS	1	0.913	0.930	21.330	-11.376	-11.376	0.000	0.000	0.000	0.000
17	I	89	GLU	-1	-0.782	-0.866	19.159	14.295	14.295	0.000	0.000	0.000	0.000
18	I	90	GLN	0	0.020	0.017	16.117	0.274	0.274	0.000	0.000	0.000	0.000
19	I	91	GLU	-1	-0.945	-0.982	16.103	15.324	15.324	0.000	0.000	0.000	0.000
20	I	92	LEU	0	-0.054	-0.039	16.993	0.486	0.486	0.000	0.000	0.000	0.000
21	I	93	ALA	0	0.001	-0.006	13.982	0.821	0.821	0.000	0.000	0.000	0.000
22	I	94	LEU	0	-0.058	-0.031	10.954	1.538	1.538	0.000	0.000	0.000	0.000
23	I	95	GLU	-1	-0.862	-0.924	11.503	22.914	22.914	0.000	0.000	0.000	0.000
24	I	96	LEU	0	-0.075	-0.009	14.059	-0.363	-0.363	0.000	0.000	0.000	0.000
25	I	97	LEU	0	-0.074	-0.058	8.356	-0.446	-0.446	0.000	0.000	0.000	0.000
26	I	98	ASN	0	0.020	0.019	9.630	5.134	5.134	0.000	0.000	0.000	0.000
27	I	99	TYR	0	-0.037	-0.024	11.211	-0.588	-0.588	0.000	0.000	0.000	0.000
28	I	100	LEU	0	0.018	-0.023	7.235	-0.087	-0.087	0.000	0.000	0.000	0.000
29	I	101	ASN	0	-0.012	0.000	11.282	0.677	0.677	0.000	0.000	0.000	0.000
30	I	102	GLU	-1	-0.759	-0.868	7.115	30.636	30.636	0.000	0.000	0.000	0.000
31	I	103	LYS	1	0.796	0.895	7.916	-23.544	-23.544	0.000	0.000	0.000	0.000
32	I	104	GLY	0	0.032	-0.055	8.219	-0.751	-0.751	0.000	0.000	0.000	0.000
33	I	105	PHE	0	-0.002	0.033	9.076	-0.465	-0.465	0.000	0.000	0.000	0.000
34	I	106	LEU	0	0.031	0.032	12.457	0.742	0.742	0.000	0.000	0.000	0.000
35	I	107	SER	0	-0.070	-0.053	14.294	-0.801	-0.801	0.000	0.000	0.000	0.000
36	I	108	LYS	1	0.835	0.931	17.151	-16.125	-16.125	0.000	0.000	0.000	0.000
37	I	109	SER	0	0.036	0.021	18.891	0.509	0.509	0.000	0.000	0.000	0.000
38	I	110	VAL	0	0.055	0.004	20.954	0.306	0.306	0.000	0.000	0.000	0.000
39	I	111	GLU	-1	-0.959	-0.976	22.220	11.237	11.237	0.000	0.000	0.000	0.000
40	I	112	GLU	-1	-0.812	-0.905	21.876	14.165	14.165	0.000	0.000	0.000	0.000
41	I	113	ILE	0	-0.052	-0.039	17.048	0.204	0.204	0.000	0.000	0.000	0.000
42	I	114	SER	0	-0.071	-0.045	20.671	0.033	0.033	0.000	0.000	0.000	0.000
43	I	115	ASP	-1	-0.855	-0.933	23.616	11.385	11.385	0.000	0.000	0.000	0.000
44	I	116	VAL	0	-0.083	-0.034	19.505	-0.288	-0.288	0.000	0.000	0.000	0.000
45	I	117	LEU	0	0.007	0.004	18.130	-0.095	-0.095	0.000	0.000	0.000	0.000
46	I	118	ARG	1	0.824	0.916	21.870	-11.976	-11.976	0.000	0.000	0.000	0.000
47	I	119	CYS	0	0.011	0.015	23.136	-0.200	-0.200	0.000	0.000	0.000	0.000
48	I	120	SER	0	-0.019	-0.004	25.299	0.126	0.126	0.000	0.000	0.000	0.000
49	I	121	VAL	0	0.074	0.026	25.133	0.540	0.540	0.000	0.000	0.000	0.000
50	I	122	GLU	-1	-0.881	-0.923	25.725	10.873	10.873	0.000	0.000	0.000	0.000
51	I	123	GLU	-1	-0.833	-0.907	24.046	12.286	12.286	0.000	0.000	0.000	0.000
52	I	124	LEU	0	0.040	0.026	18.570	0.438	0.438	0.000	0.000	0.000	0.000
53	I	125	GLU	-1	-0.838	-0.918	20.631	14.143	14.143	0.000	0.000	0.000	0.000
54	I	126	LYS	1	0.857	0.937	22.097	-12.368	-12.368	0.000	0.000	0.000	0.000
55	I	127	VAL	0	-0.032	-0.025	18.522	0.105	0.105	0.000	0.000	0.000	0.000
56	I	128	ARG	1	0.841	0.907	16.314	-14.713	-14.713	0.000	0.000	0.000	0.000
57	I	129	GLN	0	0.015	-0.011	16.580	1.099	1.099	0.000	0.000	0.000	0.000
58	I	130	LYS	1	0.835	0.896	17.008	-14.100	-14.100	0.000	0.000	0.000	0.000
59	I	131	VAL	0	0.019	0.008	12.848	0.257	0.257	0.000	0.000	0.000	0.000
60	I	132	LEU	0	-0.066	-0.013	12.184	1.149	1.149	0.000	0.000	0.000	0.000
61	I	133	ARG	1	0.846	0.907	12.900	-14.277	-14.277	0.000	0.000	0.000	0.000
62	I	134	LEU	0	-0.045	-0.011	10.684	-0.736	-0.736	0.000	0.000	0.000	0.000
63	I	135	GLU	-1	-0.899	-0.941	8.364	21.428	21.428	0.000	0.000	0.000	0.000
64	I	136	PRO	0	-0.011	-0.012	4.064	0.404	0.451	-0.001	-0.011	-0.035	0.000
65	I	137	LEU	0	-0.002	0.000	7.117	-0.015	-0.015	0.000	0.000	0.000	0.000
66	I	138	GLY	0	-0.076	-0.050	10.099	0.974	0.974	0.000	0.000	0.000	0.000
67	I	139	VAL	0	-0.007	0.010	7.120	0.088	0.088	0.000	0.000	0.000	0.000
68	I	140	CYS	0	0.024	0.009	9.854	-0.230	-0.230	0.000	0.000	0.000	0.000
69	I	141	SER	0	-0.015	0.004	12.672	-0.897	-0.897	0.000	0.000	0.000	0.000
70	I	142	LYS	1	0.947	0.967	14.789	-15.415	-15.415	0.000	0.000	0.000	0.000
71	I	143	ASP	-1	-0.903	-0.959	17.061	13.992	13.992	0.000	0.000	0.000	0.000
72	I	144	VAL	0	0.066	0.024	16.895	0.378	0.378	0.000	0.000	0.000	0.000
73	I	145	TRP	0	-0.009	-0.025	18.091	-0.229	-0.229	0.000	0.000	0.000	0.000
74	I	146	GLU	-1	-0.744	-0.846	18.345	14.993	14.993	0.000	0.000	0.000	0.000
75	I	147	PHE	0	0.076	0.058	11.638	-0.045	-0.045	0.000	0.000	0.000	0.000
76	I	148	LEU	0	-0.052	-0.038	16.360	-0.285	-0.285	0.000	0.000	0.000	0.000
77	I	149	GLU	-1	-0.964	-0.976	18.954	11.117	11.117	0.000	0.000	0.000	0.000
78	I	150	LEU	0	0.045	0.018	15.076	-0.376	-0.376	0.000	0.000	0.000	0.000
79	I	151	GLN	0	-0.019	-0.012	15.300	-0.371	-0.371	0.000	0.000	0.000	0.000
80	I	152	ILE	0	-0.092	-0.045	17.691	-0.423	-0.423	0.000	0.000	0.000	0.000
81	I	153	GLU	-1	-0.871	-0.911	21.030	11.763	11.763	0.000	0.000	0.000	0.000
82	I	154	GLU	-1	-0.862	-0.927	16.194	13.597	13.597	0.000	0.000	0.000	0.000
83	I	155	ILE	0	-0.051	-0.017	14.762	0.134	0.134	0.000	0.000	0.000	0.000
84	I	156	TYR	0	-0.065	-0.037	18.126	-0.550	-0.550	0.000	0.000	0.000	0.000
85	I	157	PRO	0	0.113	0.050	22.173	-0.342	-0.342	0.000	0.000	0.000	0.000
86	I	158	GLU	-1	-0.935	-0.971	24.668	10.276	10.276	0.000	0.000	0.000	0.000
87	I	159	GLU	-1	-0.853	-0.931	26.373	9.834	9.834	0.000	0.000	0.000	0.000
88	I	160	GLU	-1	-0.864	-0.936	25.130	10.415	10.415	0.000	0.000	0.000	0.000
89	I	161	GLU	-1	-0.868	-0.944	26.533	9.117	9.117	0.000	0.000	0.000	0.000
90	I	162	ILE	0	-0.137	-0.073	29.675	-0.130	-0.130	0.000	0.000	0.000	0.000
91	I	163	LEU	0	0.012	-0.007	23.147	-0.020	-0.020	0.000	0.000	0.000	0.000
92	I	164	LYS	1	0.853	0.919	24.404	-11.225	-11.225	0.000	0.000	0.000	0.000
93	I	165	LYS	1	0.841	0.916	27.093	-8.706	-8.706	0.000	0.000	0.000	0.000
94	I	166	ALA	0	-0.002	0.000	27.378	-0.181	-0.181	0.000	0.000	0.000	0.000
95	I	167	LEU	0	0.041	0.031	22.514	-0.023	-0.023	0.000	0.000	0.000	0.000
96	I	168	ARG	1	0.961	0.982	26.753	-9.787	-9.787	0.000	0.000	0.000	0.000
97	I	169	ASP	-1	-0.930	-1.006	29.628	9.043	9.043	0.000	0.000	0.000	0.000
98	I	170	LEU	0	0.039	0.032	25.565	-0.174	-0.174	0.000	0.000	0.000	0.000
99	I	171	LYS	1	0.899	0.977	25.205	-11.504	-11.504	0.000	0.000	0.000	0.000
100	I	172	ARG	1	0.871	0.945	28.917	-8.950	-8.950	0.000	0.000	0.000	0.000
101	I	173	GLY	0	0.050	0.055	31.503	-0.229	-0.229	0.000	0.000	0.000	0.000
102	I	174	LYS	1	0.864	0.935	32.631	-8.549	-8.549	0.000	0.000	0.000	0.000
103	I	175	LYS	1	0.933	0.967	33.020	-7.905	-7.905	0.000	0.000	0.000	0.000
104	I	176	LEU	0	0.052	0.013	28.487	0.081	0.081	0.000	0.000	0.000	0.000
105	I	177	LYS	1	0.908	0.956	32.774	-8.398	-8.398	0.000	0.000	0.000	0.000
106	I	178	PRO	0	0.061	0.023	32.014	0.281	0.281	0.000	0.000	0.000	0.000
107	I	179	GLU	-1	-0.799	-0.896	30.969	8.972	8.972	0.000	0.000	0.000	0.000
108	I	180	ILE	0	0.002	-0.005	29.422	0.217	0.217	0.000	0.000	0.000	0.000
109	I	181	LYS	1	0.921	0.965	27.720	-9.872	-9.872	0.000	0.000	0.000	0.000
110	I	182	GLY	0	0.045	0.017	26.117	0.403	0.403	0.000	0.000	0.000	0.000
111	I	183	LYS	1	0.842	0.939	24.999	-9.016	-9.016	0.000	0.000	0.000	0.000
112	I	184	LEU	0	0.011	-0.001	23.402	0.280	0.280	0.000	0.000	0.000	0.000
113	I	185	SER	0	-0.072	-0.040	21.757	0.528	0.528	0.000	0.000	0.000	0.000
114	I	186	ARG	1	0.817	0.910	19.368	-11.084	-11.084	0.000	0.000	0.000	0.000
115	I	187	LEU	0	-0.016	0.009	17.515	0.531	0.531	0.000	0.000	0.000	0.000
116	I	188	ARG	1	0.957	0.964	9.104	-22.817	-22.817	0.000	0.000	0.000	0.000
117	I	189	LEU	0	-0.032	-0.001	15.224	-0.297	-0.297	0.000	0.000	0.000	0.000
118	I	190	PHE	0	0.018	-0.025	11.548	-0.762	-0.762	0.000	0.000	0.000	0.000
119	I	191	PRO	0	-0.114	-0.102	6.241	-0.895	-0.895	0.000	0.000	0.000	0.000
120	I	192	LEU	0	0.057	0.155	3.623	-2.225	-1.886	0.008	-0.054	-0.293	0.000
121	I	193	SER	0	0.066	0.018	4.335	9.647	9.847	-0.001	-0.024	-0.175	0.000
122	I	194	SER	0	-0.064	-0.048	6.065	-0.433	-0.433	0.000	0.000	0.000	0.000
123	I	195	SER	0	-0.016	-0.008	8.054	-1.237	-1.237	0.000	0.000	0.000	0.000
124	I	196	ALA	0	-0.048	-0.030	9.964	-0.765	-0.765	0.000	0.000	0.000	0.000
125	I	197	GLU	-1	-0.838	-0.867	12.252	18.575	18.575	0.000	0.000	0.000	0.000
126	I	198	LYS	1	0.927	0.936	14.144	-17.042	-17.042	0.000	0.000	0.000	0.000
127	I	199	VAL	0	-0.028	0.017	16.925	-0.431	-0.431	0.000	0.000	0.000	0.000
128	I	200	TYR	0	-0.032	-0.034	19.886	-0.725	-0.725	0.000	0.000	0.000	0.000
129	I	201	THR	0	0.064	0.024	21.610	0.302	0.302	0.000	0.000	0.000	0.000
130	I	202	PHE	0	-0.069	-0.023	23.418	-0.447	-0.447	0.000	0.000	0.000	0.000
131	I	203	ALA	0	0.018	0.018	26.966	0.094	0.094	0.000	0.000	0.000	0.000
132	I	204	LYS	1	0.867	0.936	29.549	-9.460	-9.460	0.000	0.000	0.000	0.000
133	I	205	VAL	0	0.001	-0.031	27.914	0.261	0.261	0.000	0.000	0.000	0.000
134	I	206	ASP	-1	-0.822	-0.882	30.806	8.680	8.680	0.000	0.000	0.000	0.000
135	I	207	ALA	0	0.004	-0.005	31.724	-0.301	-0.301	0.000	0.000	0.000	0.000
136	I	208	ILE	0	-0.035	-0.021	28.062	0.330	0.330	0.000	0.000	0.000	0.000
137	I	209	ILE	0	-0.010	-0.007	27.395	-0.339	-0.339	0.000	0.000	0.000	0.000
138	I	210	GLU	-1	-0.860	-0.905	27.117	10.506	10.506	0.000	0.000	0.000	0.000
139	I	211	GLU	-1	-0.834	-0.932	26.982	9.506	9.506	0.000	0.000	0.000	0.000
140	I	212	GLU	-1	-0.947	-0.944	26.638	10.046	10.046	0.000	0.000	0.000	0.000
141	I	213	ASN	0	-0.041	-0.044	27.976	-0.003	-0.003	0.000	0.000	0.000	0.000
142	I	214	GLY	0	0.020	0.024	28.899	-0.231	-0.231	0.000	0.000	0.000	0.000
143	I	215	GLU	-1	-0.952	-0.973	30.713	8.825	8.825	0.000	0.000	0.000	0.000
144	I	216	PHE	0	0.037	-0.002	31.520	-0.228	-0.228	0.000	0.000	0.000	0.000
145	I	217	PHE	0	-0.062	-0.013	31.686	-0.296	-0.296	0.000	0.000	0.000	0.000
146	I	218	ILE	0	0.015	-0.001	31.818	0.249	0.249	0.000	0.000	0.000	0.000
147	I	219	TYR	0	-0.065	-0.051	31.812	-0.391	-0.391	0.000	0.000	0.000	0.000
148	I	220	LEU	0	-0.016	-0.015	34.584	0.113	0.113	0.000	0.000	0.000	0.000
149	I	221	TYR	0	-0.019	-0.002	35.292	0.085	0.085	0.000	0.000	0.000	0.000
150	I	222	GLU	-1	-0.799	-0.908	37.069	7.103	7.103	0.000	0.000	0.000	0.000
151	I	223	ASP	-1	-0.851	-0.928	40.082	7.308	7.308	0.000	0.000	0.000	0.000
152	I	224	PHE	0	-0.037	-0.014	37.764	-0.112	-0.112	0.000	0.000	0.000	0.000
153	I	225	ILE	0	-0.061	-0.023	39.916	-0.048	-0.048	0.000	0.000	0.000	0.000
154	I	226	ASP	-1	-0.773	-0.852	43.777	6.123	6.123	0.000	0.000	0.000	0.000
155	I	227	ILE	0	-0.097	-0.046	47.514	0.052	0.052	0.000	0.000	0.000	0.000
156	I	228	ASP	-1	-0.875	-0.934	46.675	6.577	6.577	0.000	0.000	0.000	0.000
157	I	229	LEU	0	-0.091	-0.043	49.933	-0.114	-0.114	0.000	0.000	0.000	0.000
158	I	230	ASN	0	-0.002	-0.014	53.396	-0.020	-0.020	0.000	0.000	0.000	0.000
159	I	231	GLU	-1	-0.886	-0.953	54.509	5.437	5.437	0.000	0.000	0.000	0.000
160	I	232	GLU	-1	-0.798	-0.872	57.036	5.241	5.241	0.000	0.000	0.000	0.000
161	I	233	TYR	0	-0.007	-0.015	57.778	-0.118	-0.118	0.000	0.000	0.000	0.000
162	I	234	TRP	0	0.028	0.012	56.057	-0.055	-0.055	0.000	0.000	0.000	0.000
163	I	235	GLU	-1	-0.818	-0.892	59.640	5.056	5.056	0.000	0.000	0.000	0.000
164	I	236	LEU	0	-0.019	-0.006	62.373	-0.108	-0.108	0.000	0.000	0.000	0.000
165	I	237	TYR	0	-0.038	-0.005	62.006	-0.133	-0.133	0.000	0.000	0.000	0.000
166	I	238	LYS	1	0.817	0.902	63.863	-5.021	-5.021	0.000	0.000	0.000	0.000
167	I	239	LYS	1	0.919	0.936	68.073	-4.416	-4.416	0.000	0.000	0.000	0.000
168	I	240	SER	0	0.051	0.060	69.283	-0.081	-0.081	0.000	0.000	0.000	0.000
169	I	241	ARG	1	0.874	0.906	71.324	-4.301	-4.301	0.000	0.000	0.000	0.000
170	I	242	ASN	0	0.038	0.023	72.895	0.000	0.000	0.000	0.000	0.000	0.000
171	I	243	LEU	0	0.077	0.044	67.135	0.029	0.029	0.000	0.000	0.000	0.000
172	I	244	GLN	0	0.016	-0.002	68.901	0.074	0.074	0.000	0.000	0.000	0.000
173	I	245	LYS	1	0.760	0.865	68.795	-4.520	-4.520	0.000	0.000	0.000	0.000
174	I	246	GLU	-1	-0.848	-0.918	66.637	4.686	4.686	0.000	0.000	0.000	0.000
175	I	247	LEU	0	0.010	-0.004	63.769	0.067	0.067	0.000	0.000	0.000	0.000
176	I	248	LYS	1	0.826	0.912	63.480	-4.585	-4.585	0.000	0.000	0.000	0.000
177	I	249	GLU	-1	-0.804	-0.892	63.821	4.690	4.690	0.000	0.000	0.000	0.000
178	I	250	ALA	0	-0.066	-0.026	60.343	0.080	0.080	0.000	0.000	0.000	0.000
179	I	251	PHE	0	0.052	0.012	58.822	0.088	0.088	0.000	0.000	0.000	0.000
180	I	252	GLU	-1	-0.820	-0.880	59.286	4.835	4.835	0.000	0.000	0.000	0.000
181	I	253	ARG	1	0.787	0.871	57.966	-5.201	-5.201	0.000	0.000	0.000	0.000
182	I	254	TYR	0	0.029	0.005	55.206	0.122	0.122	0.000	0.000	0.000	0.000
183	I	255	GLU	-1	-0.771	-0.887	54.422	5.692	5.692	0.000	0.000	0.000	0.000
184	I	256	SER	0	-0.030	-0.004	55.173	0.074	0.074	0.000	0.000	0.000	0.000
185	I	257	ILE	0	-0.002	-0.011	51.549	0.078	0.078	0.000	0.000	0.000	0.000
186	I	258	ARG	1	0.826	0.862	50.364	-5.812	-5.812	0.000	0.000	0.000	0.000
187	I	259	LYS	1	0.877	0.951	49.998	-5.507	-5.507	0.000	0.000	0.000	0.000
188	I	260	VAL	0	-0.054	-0.030	49.108	0.076	0.076	0.000	0.000	0.000	0.000
189	I	261	LEU	0	0.014	-0.001	45.842	0.114	0.114	0.000	0.000	0.000	0.000
190	I	262	ASP	-1	-0.816	-0.881	45.267	6.667	6.667	0.000	0.000	0.000	0.000
191	I	263	ILE	0	-0.010	-0.017	45.477	0.122	0.122	0.000	0.000	0.000	0.000
192	I	264	ARG	1	0.799	0.881	41.860	-6.986	-6.986	0.000	0.000	0.000	0.000
193	I	265	ARG	1	0.872	0.930	40.941	-6.639	-6.639	0.000	0.000	0.000	0.000
194	I	266	ARG	1	0.971	0.984	40.783	-6.197	-6.197	0.000	0.000	0.000	0.000
195	I	267	ASN	0	-0.021	-0.023	41.657	0.030	0.030	0.000	0.000	0.000	0.000
196	I	268	LEU	0	-0.020	-0.010	35.312	0.126	0.126	0.000	0.000	0.000	0.000
197	I	269	ARG	1	0.902	0.965	36.989	-7.550	-7.550	0.000	0.000	0.000	0.000
198	I	270	LYS	1	0.864	0.926	38.107	-6.825	-6.825	0.000	0.000	0.000	0.000
199	I	271	VAL	0	-0.022	-0.005	34.330	0.061	0.061	0.000	0.000	0.000	0.000
200	I	272	LEU	0	0.011	0.005	31.949	0.118	0.118	0.000	0.000	0.000	0.000
201	I	273	GLU	-1	-0.803	-0.899	33.725	7.404	7.404	0.000	0.000	0.000	0.000
202	I	274	LYS	1	0.786	0.908	35.972	-7.484	-7.484	0.000	0.000	0.000	0.000
203	I	275	ILE	0	-0.057	-0.034	30.270	0.093	0.093	0.000	0.000	0.000	0.000
204	I	276	VAL	0	-0.008	-0.011	30.325	0.282	0.282	0.000	0.000	0.000	0.000
205	I	277	GLU	-1	-0.879	-0.930	30.755	7.922	7.922	0.000	0.000	0.000	0.000
206	I	278	ARG	1	0.799	0.860	30.485	-8.189	-8.189	0.000	0.000	0.000	0.000
207	I	279	GLN	0	-0.028	-0.026	26.509	0.438	0.438	0.000	0.000	0.000	0.000
208	I	280	LYS	1	0.923	0.978	26.036	-9.021	-9.021	0.000	0.000	0.000	0.000
209	I	281	ASP	-1	-0.846	-0.912	23.960	11.210	11.210	0.000	0.000	0.000	0.000
210	I	282	PHE	0	-0.013	0.000	19.221	0.390	0.390	0.000	0.000	0.000	0.000
211	I	283	LEU	0	-0.015	-0.014	21.161	0.489	0.489	0.000	0.000	0.000	0.000
212	I	284	THR	0	-0.022	-0.027	22.041	0.491	0.491	0.000	0.000	0.000	0.000
213	I	285	GLY	0	0.003	-0.003	19.152	0.517	0.517	0.000	0.000	0.000	0.000
214	I	286	LYS	1	0.919	0.954	18.140	-13.187	-13.187	0.000	0.000	0.000	0.000
215	I	287	GLY	0	0.015	0.025	19.214	0.043	0.043	0.000	0.000	0.000	0.000
216	I	288	SER	0	0.003	-0.002	19.999	0.598	0.598	0.000	0.000	0.000	0.000
217	I	289	LEU	0	-0.060	-0.018	20.902	-0.450	-0.450	0.000	0.000	0.000	0.000
218	I	290	LYS	1	0.877	0.922	23.986	-10.619	-10.619	0.000	0.000	0.000	0.000
219	I	291	PRO	0	-0.022	0.001	27.552	0.066	0.066	0.000	0.000	0.000	0.000
220	I	292	LEU	0	0.022	0.017	30.039	-0.154	-0.154	0.000	0.000	0.000	0.000
221	I	293	THR	0	0.023	0.021	32.385	0.029	0.029	0.000	0.000	0.000	0.000
222	I	294	LEU	0	0.045	0.011	34.613	-0.094	-0.094	0.000	0.000	0.000	0.000
223	I	295	ARG	1	0.808	0.899	37.202	-6.970	-6.970	0.000	0.000	0.000	0.000
224	I	296	GLU	-1	-0.752	-0.854	35.631	7.803	7.803	0.000	0.000	0.000	0.000
225	I	297	VAL	0	0.056	0.022	35.545	-0.098	-0.098	0.000	0.000	0.000	0.000
226	I	298	SER	0	-0.130	-0.103	38.830	-0.168	-0.168	0.000	0.000	0.000	0.000
227	I	299	SER	0	-0.007	0.002	41.591	-0.173	-0.173	0.000	0.000	0.000	0.000
228	I	300	GLU	-1	-0.854	-0.915	39.961	7.105	7.105	0.000	0.000	0.000	0.000
229	I	301	ILE	0	-0.056	-0.033	41.083	-0.089	-0.089	0.000	0.000	0.000	0.000
230	I	302	GLY	0	0.022	0.016	44.390	-0.049	-0.049	0.000	0.000	0.000	0.000
231	I	303	ILE	0	-0.046	-0.018	40.326	-0.065	-0.065	0.000	0.000	0.000	0.000
232	I	304	HIS	0	0.080	0.040	44.150	-0.047	-0.047	0.000	0.000	0.000	0.000
233	I	305	GLU	-1	-0.738	-0.843	40.686	7.022	7.022	0.000	0.000	0.000	0.000
234	I	306	SER	0	-0.005	-0.009	40.534	0.191	0.191	0.000	0.000	0.000	0.000
235	I	307	THR	0	-0.016	-0.021	41.804	0.048	0.048	0.000	0.000	0.000	0.000
236	I	308	LEU	0	0.024	0.014	36.833	0.100	0.100	0.000	0.000	0.000	0.000
237	I	309	SER	0	0.022	0.005	36.376	0.219	0.219	0.000	0.000	0.000	0.000
238	I	310	ARG	1	0.881	0.932	36.126	-6.768	-6.768	0.000	0.000	0.000	0.000
239	I	311	ILE	0	0.007	0.028	35.959	0.104	0.104	0.000	0.000	0.000	0.000
240	I	312	VAL	0	-0.001	-0.002	32.165	0.164	0.164	0.000	0.000	0.000	0.000
241	I	313	ASN	0	-0.007	0.004	31.883	0.352	0.352	0.000	0.000	0.000	0.000
242	I	314	SER	0	-0.081	-0.053	32.282	0.178	0.178	0.000	0.000	0.000	0.000
243	I	315	LYS	1	0.797	0.903	33.310	-8.245	-8.245	0.000	0.000	0.000	0.000
244	I	316	TYR	0	0.007	0.013	26.521	0.264	0.264	0.000	0.000	0.000	0.000
245	I	317	VAL	0	0.004	0.007	27.022	-0.236	-0.236	0.000	0.000	0.000	0.000
246	I	318	LYS	1	0.972	0.979	24.541	-11.111	-11.111	0.000	0.000	0.000	0.000
247	I	319	THR	0	-0.022	-0.014	22.569	-0.424	-0.424	0.000	0.000	0.000	0.000
248	I	320	PRO	0	0.066	0.040	22.102	0.209	0.209	0.000	0.000	0.000	0.000
249	I	321	VAL	0	0.016	0.027	18.000	0.738	0.738	0.000	0.000	0.000	0.000
250	I	322	GLY	0	0.005	0.004	19.274	-0.274	-0.274	0.000	0.000	0.000	0.000
251	I	323	THR	0	-0.032	-0.029	19.932	-0.508	-0.508	0.000	0.000	0.000	0.000
252	I	324	TYR	0	0.006	0.012	18.582	0.248	0.248	0.000	0.000	0.000	0.000
253	I	325	SER	0	0.020	-0.016	24.193	-0.205	-0.205	0.000	0.000	0.000	0.000
254	I	326	LEU	0	0.014	0.028	27.064	-0.318	-0.318	0.000	0.000	0.000	0.000
255	I	327	ARG	1	0.902	0.931	28.877	-9.384	-9.384	0.000	0.000	0.000	0.000
256	I	328	THR	0	0.009	-0.001	22.414	-0.256	-0.256	0.000	0.000	0.000	0.000
257	I	329	PHE	0	0.035	0.037	24.385	0.155	0.155	0.000	0.000	0.000	0.000
258	I	330	PHE	0	0.001	0.010	27.407	-0.250	-0.250	0.000	0.000	0.000	0.000
259	I	331	VAL	0	0.005	-0.003	25.867	0.150	0.150	0.000	0.000	0.000	0.000
260	I	332	ARG	1	0.954	0.966	28.972	-8.593	-8.593	0.000	0.000	0.000	0.000
261	I	333	GLU	-1	-0.923	-0.955	29.715	8.325	8.325	0.000	0.000	0.000	0.000
262	I	334	SER	0	-0.103	-0.050	30.258	-0.163	-0.163	0.000	0.000	0.000	0.000
263	I	335	ALA	0	-0.030	-0.031	32.446	0.110	0.110	0.000	0.000	0.000	0.000
264	I	336	GLU	-1	-0.914	-0.943	34.604	7.480	7.480	0.000	0.000	0.000	0.000
265	I	337	GLY	0	-0.016	0.026	30.941	0.053	0.053	0.000	0.000	0.000	0.000
266	I	338	LEU	0	0.100	0.012	26.889	-0.145	-0.145	0.000	0.000	0.000	0.000
267	I	339	THR	0	-0.047	0.014	23.911	-0.131	-0.131	0.000	0.000	0.000	0.000
268	I	340	GLN	0	0.023	0.000	24.321	0.286	0.286	0.000	0.000	0.000	0.000
269	I	341	GLY	0	0.043	0.019	21.636	0.150	0.150	0.000	0.000	0.000	0.000
270	I	342	GLU	-1	-0.832	-0.926	22.016	10.675	10.675	0.000	0.000	0.000	0.000
271	I	343	LEU	0	-0.021	-0.012	23.552	-0.041	-0.041	0.000	0.000	0.000	0.000
272	I	344	MET	0	-0.023	-0.011	20.927	-0.209	-0.209	0.000	0.000	0.000	0.000
273	I	345	LYS	1	0.908	0.934	18.364	-12.704	-12.704	0.000	0.000	0.000	0.000
274	I	346	LEU	0	0.024	0.013	21.478	-0.051	-0.051	0.000	0.000	0.000	0.000
275	I	347	ILE	0	-0.020	-0.007	24.905	-0.134	-0.134	0.000	0.000	0.000	0.000
276	I	348	LYS	1	0.901	0.945	17.559	-13.327	-13.327	0.000	0.000	0.000	0.000
277	I	349	GLU	-1	-0.844	-0.904	21.514	12.024	12.024	0.000	0.000	0.000	0.000
278	I	350	ILE	0	-0.074	-0.031	23.331	-0.178	-0.178	0.000	0.000	0.000	0.000
279	I	351	VAL	0	-0.045	-0.025	23.160	-0.209	-0.209	0.000	0.000	0.000	0.000
280	I	352	GLU	-1	-0.896	-0.930	20.576	12.996	12.996	0.000	0.000	0.000	0.000
281	I	353	ASN	0	-0.086	-0.067	24.204	-0.309	-0.309	0.000	0.000	0.000	0.000
282	I	354	GLU	-1	-0.829	-0.853	27.350	8.376	8.376	0.000	0.000	0.000	0.000
283	I	355	ASP	-1	-0.811	-0.880	28.190	9.386	9.386	0.000	0.000	0.000	0.000
284	I	356	LYS	1	0.970	0.952	27.036	-10.536	-10.536	0.000	0.000	0.000	0.000
285	I	357	ARG	1	0.885	0.930	30.503	-8.728	-8.728	0.000	0.000	0.000	0.000
286	I	358	LYS	1	0.782	0.836	32.092	-9.092	-9.092	0.000	0.000	0.000	0.000
287	I	359	PRO	0	0.003	0.037	30.143	-0.198	-0.198	0.000	0.000	0.000	0.000
288	I	360	TYR	0	0.053	0.001	30.919	-0.151	-0.151	0.000	0.000	0.000	0.000
289	I	361	SER	0	-0.033	-0.010	32.311	0.248	0.248	0.000	0.000	0.000	0.000
290	I	362	ASP	-1	-0.734	-0.890	32.267	8.685	8.685	0.000	0.000	0.000	0.000
291	I	363	GLN	0	0.002	-0.004	34.102	-0.003	-0.003	0.000	0.000	0.000	0.000
292	I	364	GLU	-1	-0.872	-0.944	36.091	7.676	7.676	0.000	0.000	0.000	0.000
293	I	365	ILE	0	0.055	0.039	29.974	-0.058	-0.058	0.000	0.000	0.000	0.000
294	I	366	ALA	0	-0.029	-0.021	33.305	0.067	0.067	0.000	0.000	0.000	0.000
295	I	367	ASN	0	-0.001	-0.010	34.832	-0.171	-0.171	0.000	0.000	0.000	0.000
296	I	368	ILE	0	0.077	0.053	31.892	-0.102	-0.102	0.000	0.000	0.000	0.000
297	I	369	LEU	0	0.003	-0.001	29.546	0.004	0.004	0.000	0.000	0.000	0.000
298	I	370	LYS	1	0.857	0.941	33.684	-7.117	-7.117	0.000	0.000	0.000	0.000
299	I	371	GLU	-1	-0.886	-0.947	37.291	6.926	6.926	0.000	0.000	0.000	0.000
300	I	372	LYS	1	0.893	0.965	29.353	-9.190	-9.190	0.000	0.000	0.000	0.000
301	I	373	GLY	0	0.025	0.023	34.556	0.095	0.095	0.000	0.000	0.000	0.000
302	I	374	PHE	0	-0.013	-0.005	29.722	-0.032	-0.032	0.000	0.000	0.000	0.000
303	I	375	LYS	1	0.902	0.937	34.978	-7.133	-7.133	0.000	0.000	0.000	0.000
304	I	376	VAL	0	0.059	0.028	32.465	0.106	0.106	0.000	0.000	0.000	0.000
305	I	377	ALA	0	-0.010	-0.003	35.391	-0.227	-0.227	0.000	0.000	0.000	0.000
306	I	378	ARG	1	0.876	0.912	35.196	-7.606	-7.606	0.000	0.000	0.000	0.000
307	I	379	ARG	1	0.948	0.971	34.878	-7.694	-7.694	0.000	0.000	0.000	0.000
308	I	380	THR	0	0.037	0.008	31.528	0.086	0.086	0.000	0.000	0.000	0.000
309	I	381	VAL	0	0.048	0.029	29.549	0.228	0.228	0.000	0.000	0.000	0.000
310	I	382	ALA	0	-0.021	-0.006	29.612	0.224	0.224	0.000	0.000	0.000	0.000
311	I	383	LYS	1	0.765	0.854	29.591	-8.914	-8.914	0.000	0.000	0.000	0.000
312	I	384	TYR	0	0.040	0.007	25.668	0.200	0.200	0.000	0.000	0.000	0.000
313	I	385	ARG	1	0.833	0.917	25.024	-9.022	-9.022	0.000	0.000	0.000	0.000
314	I	386	GLU	-1	-0.822	-0.879	25.513	9.515	9.515	0.000	0.000	0.000	0.000
315	I	387	MET	0	-0.022	0.003	22.757	0.262	0.262	0.000	0.000	0.000	0.000
316	I	388	LEU	0	0.011	0.027	20.158	0.478	0.478	0.000	0.000	0.000	0.000
317	I	389	GLY	0	0.074	0.034	19.729	-0.377	-0.377	0.000	0.000	0.000	0.000
318	I	390	ILE	0	-0.030	-0.033	21.318	-0.069	-0.069	0.000	0.000	0.000	0.000
319	I	391	PRO	0	0.025	0.041	23.773	-0.376	-0.376	0.000	0.000	0.000	0.000
320	I	392	SER	0	-0.042	-0.049	26.567	-0.497	-0.497	0.000	0.000	0.000	0.000
321	I	393	SER	0	0.039	0.020	28.608	0.289	0.289	0.000	0.000	0.000	0.000
322	I	394	ARG	1	0.942	0.969	30.297	-7.928	-7.928	0.000	0.000	0.000	0.000
323	I	395	GLU	-1	-0.901	-0.973	28.466	9.950	9.950	0.000	0.000	0.000	0.000
324	I	396	ARG	1	1.082	1.059	21.326	-11.745	-11.745	0.000	0.000	0.000	0.000
325	I	397	ARG	1	0.769	0.916	28.858	-8.079	-8.079	0.000	0.000	0.000	0.000
326	I	398	ILE	0	0.008	0.026	30.942	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:73:GLU)