FMO DATABASE

FMODB ID: M9V5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4700282.559468
FMO2-HF: Nuclear repulsion	4567754.911881
FMO2-HF: Total energy	-132527.647587
FMO2-MP2: Total energy	-132921.822333

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.
42.164	50.07	4.785	-5.051	-7.641	-0.004

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 : -0.837 / q_NPA : -0.903

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	-0.932	-0.969	2.559	25.890	30.867	0.376	-1.988	-3.366	0.020
4	I	76	GLU	-1	-0.917	-0.954	2.239	19.012	20.928	4.390	-2.858	-3.448	-0.024
5	I	77	LEU	0	0.040	0.027	3.986	-4.492	-4.224	0.002	-0.068	-0.201	0.000
6	I	78	GLN	0	-0.015	-0.011	6.308	-3.002	-3.002	0.000	0.000	0.000	0.000
7	I	79	GLN	0	-0.088	-0.044	7.044	-3.540	-3.540	0.000	0.000	0.000	0.000
8	I	80	ASN	0	-0.032	-0.039	7.274	-4.041	-4.041	0.000	0.000	0.000	0.000
9	I	81	ILE	0	-0.003	0.005	10.314	-1.988	-1.988	0.000	0.000	0.000	0.000
10	I	82	LYS	1	0.934	0.958	12.345	-21.313	-21.313	0.000	0.000	0.000	0.000
11	I	83	LEU	0	-0.080	-0.013	12.570	-0.975	-0.975	0.000	0.000	0.000	0.000
12	I	84	GLU	-1	-0.880	-0.955	15.785	13.386	13.386	0.000	0.000	0.000	0.000
13	I	85	LEU	0	-0.066	-0.022	14.843	-0.555	-0.555	0.000	0.000	0.000	0.000
14	I	86	GLU	-1	-0.910	-0.956	18.331	12.893	12.893	0.000	0.000	0.000	0.000
15	I	87	GLY	0	-0.010	-0.008	21.063	-0.202	-0.202	0.000	0.000	0.000	0.000
16	I	88	LYS	1	0.901	0.927	20.810	-11.424	-11.424	0.000	0.000	0.000	0.000
17	I	89	GLU	-1	-0.814	-0.863	18.998	14.323	14.323	0.000	0.000	0.000	0.000
18	I	90	GLN	0	-0.020	-0.005	15.941	0.371	0.371	0.000	0.000	0.000	0.000
19	I	91	GLU	-1	-0.956	-0.983	15.888	15.389	15.389	0.000	0.000	0.000	0.000
20	I	92	LEU	0	-0.019	-0.025	16.446	0.806	0.806	0.000	0.000	0.000	0.000
21	I	93	ALA	0	-0.011	-0.005	13.741	0.892	0.892	0.000	0.000	0.000	0.000
22	I	94	LEU	0	-0.033	-0.015	10.696	1.778	1.778	0.000	0.000	0.000	0.000
23	I	95	GLU	-1	-0.851	-0.905	11.227	22.948	22.948	0.000	0.000	0.000	0.000
24	I	96	LEU	0	-0.057	-0.032	13.669	0.163	0.163	0.000	0.000	0.000	0.000
25	I	97	LEU	0	-0.026	-0.029	7.972	-0.496	-0.496	0.000	0.000	0.000	0.000
26	I	98	ASN	0	-0.020	-0.007	9.331	5.824	5.824	0.000	0.000	0.000	0.000
27	I	99	TYR	0	-0.049	-0.027	11.288	-1.045	-1.045	0.000	0.000	0.000	0.000
28	I	100	LEU	0	-0.009	-0.017	7.140	-0.619	-0.619	0.000	0.000	0.000	0.000
29	I	101	ASN	0	-0.027	0.001	10.983	1.155	1.155	0.000	0.000	0.000	0.000
30	I	102	GLU	-1	-0.727	-0.860	7.458	30.127	30.127	0.000	0.000	0.000	0.000
31	I	103	LYS	1	0.786	0.881	7.654	-23.912	-23.912	0.000	0.000	0.000	0.000
32	I	104	GLY	0	0.021	-0.012	8.107	-0.005	-0.005	0.000	0.000	0.000	0.000
33	I	105	PHE	0	-0.017	0.022	9.051	-0.040	-0.040	0.000	0.000	0.000	0.000
34	I	106	LEU	0	0.041	0.024	12.596	0.599	0.599	0.000	0.000	0.000	0.000
35	I	107	SER	0	-0.077	-0.049	14.285	-0.988	-0.988	0.000	0.000	0.000	0.000
36	I	108	LYS	1	0.846	0.913	16.792	-15.859	-15.859	0.000	0.000	0.000	0.000
37	I	109	SER	0	-0.027	-0.035	19.027	0.397	0.397	0.000	0.000	0.000	0.000
38	I	110	VAL	0	0.038	0.008	20.461	0.394	0.394	0.000	0.000	0.000	0.000
39	I	111	GLU	-1	-0.869	-0.913	22.064	11.650	11.650	0.000	0.000	0.000	0.000
40	I	112	GLU	-1	-0.829	-0.907	21.919	14.128	14.128	0.000	0.000	0.000	0.000
41	I	113	ILE	0	-0.006	-0.014	16.806	0.065	0.065	0.000	0.000	0.000	0.000
42	I	114	SER	0	-0.077	-0.047	20.357	-0.023	-0.023	0.000	0.000	0.000	0.000
43	I	115	ASP	-1	-0.839	-0.921	23.262	11.445	11.445	0.000	0.000	0.000	0.000
44	I	116	VAL	0	-0.045	-0.017	19.795	-0.286	-0.286	0.000	0.000	0.000	0.000
45	I	117	LEU	0	0.000	0.007	17.978	0.063	0.063	0.000	0.000	0.000	0.000
46	I	118	ARG	1	0.767	0.878	21.819	-11.957	-11.957	0.000	0.000	0.000	0.000
47	I	119	CYS	0	-0.005	0.008	22.857	-0.340	-0.340	0.000	0.000	0.000	0.000
48	I	120	SER	0	-0.013	-0.004	24.972	0.210	0.210	0.000	0.000	0.000	0.000
49	I	121	VAL	0	0.065	0.020	25.030	0.490	0.490	0.000	0.000	0.000	0.000
50	I	122	GLU	-1	-0.878	-0.918	25.181	11.041	11.041	0.000	0.000	0.000	0.000
51	I	123	GLU	-1	-0.809	-0.888	24.187	12.196	12.196	0.000	0.000	0.000	0.000
52	I	124	LEU	0	0.018	0.015	18.568	0.440	0.440	0.000	0.000	0.000	0.000
53	I	125	GLU	-1	-0.810	-0.907	20.456	14.584	14.584	0.000	0.000	0.000	0.000
54	I	126	LYS	1	0.839	0.913	21.285	-12.417	-12.417	0.000	0.000	0.000	0.000
55	I	127	VAL	0	-0.015	-0.017	18.390	0.092	0.092	0.000	0.000	0.000	0.000
56	I	128	ARG	1	0.776	0.870	16.253	-15.064	-15.064	0.000	0.000	0.000	0.000
57	I	129	GLN	0	0.005	-0.019	16.361	1.253	1.253	0.000	0.000	0.000	0.000
58	I	130	LYS	1	0.821	0.897	17.117	-14.480	-14.480	0.000	0.000	0.000	0.000
59	I	131	VAL	0	0.041	0.015	12.386	0.309	0.309	0.000	0.000	0.000	0.000
60	I	132	LEU	0	-0.090	-0.025	11.807	1.245	1.245	0.000	0.000	0.000	0.000
61	I	133	ARG	1	0.824	0.903	12.886	-14.255	-14.255	0.000	0.000	0.000	0.000
62	I	134	LEU	0	-0.012	0.002	10.254	-0.817	-0.817	0.000	0.000	0.000	0.000
63	I	135	GLU	-1	-0.858	-0.927	7.548	21.891	21.891	0.000	0.000	0.000	0.000
64	I	136	PRO	0	-0.018	-0.002	3.388	0.074	0.237	0.003	-0.047	-0.119	0.000
65	I	137	LEU	0	-0.018	-0.022	6.315	0.134	0.134	0.000	0.000	0.000	0.000
66	I	138	GLY	0	-0.038	-0.028	9.970	0.683	0.683	0.000	0.000	0.000	0.000
67	I	139	VAL	0	0.006	0.024	6.441	-0.741	-0.741	0.000	0.000	0.000	0.000
68	I	140	CYS	0	0.020	0.016	9.412	0.046	0.046	0.000	0.000	0.000	0.000
69	I	141	SER	0	-0.010	-0.023	12.434	-1.904	-1.904	0.000	0.000	0.000	0.000
70	I	142	LYS	1	0.893	0.940	14.561	-15.157	-15.157	0.000	0.000	0.000	0.000
71	I	143	ASP	-1	-0.889	-0.949	17.098	14.325	14.325	0.000	0.000	0.000	0.000
72	I	144	VAL	0	0.042	0.019	16.393	0.207	0.207	0.000	0.000	0.000	0.000
73	I	145	TRP	0	0.004	-0.019	17.728	-0.363	-0.363	0.000	0.000	0.000	0.000
74	I	146	GLU	-1	-0.716	-0.826	17.949	15.290	15.290	0.000	0.000	0.000	0.000
75	I	147	PHE	0	0.075	0.036	11.558	-0.035	-0.035	0.000	0.000	0.000	0.000
76	I	148	LEU	0	-0.054	-0.023	16.163	-0.156	-0.156	0.000	0.000	0.000	0.000
77	I	149	GLU	-1	-0.920	-0.965	18.495	11.166	11.166	0.000	0.000	0.000	0.000
78	I	150	LEU	0	0.040	0.032	14.729	-0.387	-0.387	0.000	0.000	0.000	0.000
79	I	151	GLN	0	-0.005	-0.016	14.697	-0.136	-0.136	0.000	0.000	0.000	0.000
80	I	152	ILE	0	-0.091	-0.040	17.224	-0.448	-0.448	0.000	0.000	0.000	0.000
81	I	153	GLU	-1	-0.883	-0.933	20.433	12.030	12.030	0.000	0.000	0.000	0.000
82	I	154	GLU	-1	-0.853	-0.919	15.857	13.670	13.670	0.000	0.000	0.000	0.000
83	I	155	ILE	0	-0.044	-0.017	14.543	0.090	0.090	0.000	0.000	0.000	0.000
84	I	156	TYR	0	-0.070	-0.032	17.873	-0.437	-0.437	0.000	0.000	0.000	0.000
85	I	157	PRO	0	0.107	0.051	21.874	-0.429	-0.429	0.000	0.000	0.000	0.000
86	I	158	GLU	-1	-0.953	-0.982	24.644	10.296	10.296	0.000	0.000	0.000	0.000
87	I	159	GLU	-1	-0.871	-0.928	26.136	9.808	9.808	0.000	0.000	0.000	0.000
88	I	160	GLU	-1	-0.838	-0.925	25.042	10.466	10.466	0.000	0.000	0.000	0.000
89	I	161	GLU	-1	-0.701	-0.837	26.230	9.103	9.103	0.000	0.000	0.000	0.000
90	I	162	ILE	0	-0.131	-0.076	29.294	-0.127	-0.127	0.000	0.000	0.000	0.000
91	I	163	LEU	0	-0.006	-0.009	23.005	-0.045	-0.045	0.000	0.000	0.000	0.000
92	I	164	LYS	1	0.818	0.903	23.910	-11.345	-11.345	0.000	0.000	0.000	0.000
93	I	165	LYS	1	0.736	0.853	27.040	-8.942	-8.942	0.000	0.000	0.000	0.000
94	I	166	ALA	0	-0.015	-0.004	27.512	-0.098	-0.098	0.000	0.000	0.000	0.000
95	I	167	LEU	0	0.038	0.019	22.144	-0.017	-0.017	0.000	0.000	0.000	0.000
96	I	168	ARG	1	0.952	0.980	26.482	-9.848	-9.848	0.000	0.000	0.000	0.000
97	I	169	ASP	-1	-0.867	-0.945	29.345	8.879	8.879	0.000	0.000	0.000	0.000
98	I	170	LEU	0	0.016	0.019	25.513	-0.181	-0.181	0.000	0.000	0.000	0.000
99	I	171	LYS	1	0.884	0.961	24.660	-11.647	-11.647	0.000	0.000	0.000	0.000
100	I	172	ARG	1	0.880	0.947	28.587	-8.889	-8.889	0.000	0.000	0.000	0.000
101	I	173	GLY	0	0.033	0.045	31.371	-0.231	-0.231	0.000	0.000	0.000	0.000
102	I	174	LYS	1	0.800	0.891	32.129	-8.844	-8.844	0.000	0.000	0.000	0.000
103	I	175	LYS	1	0.962	0.981	32.917	-7.951	-7.951	0.000	0.000	0.000	0.000
104	I	176	LEU	0	0.033	0.009	28.602	-0.104	-0.104	0.000	0.000	0.000	0.000
105	I	177	LYS	1	0.929	0.953	32.706	-8.335	-8.335	0.000	0.000	0.000	0.000
106	I	178	PRO	0	0.042	0.013	31.810	0.271	0.271	0.000	0.000	0.000	0.000
107	I	179	GLU	-1	-0.781	-0.879	30.316	9.090	9.090	0.000	0.000	0.000	0.000
108	I	180	ILE	0	0.011	0.008	28.896	0.243	0.243	0.000	0.000	0.000	0.000
109	I	181	LYS	1	0.889	0.952	27.290	-9.943	-9.943	0.000	0.000	0.000	0.000
110	I	182	GLY	0	0.049	0.013	25.738	0.428	0.428	0.000	0.000	0.000	0.000
111	I	183	LYS	1	0.819	0.917	24.543	-9.113	-9.113	0.000	0.000	0.000	0.000
112	I	184	LEU	0	0.018	0.004	23.036	0.302	0.302	0.000	0.000	0.000	0.000
113	I	185	SER	0	-0.069	-0.049	21.280	0.555	0.555	0.000	0.000	0.000	0.000
114	I	186	ARG	1	0.828	0.911	19.246	-11.048	-11.048	0.000	0.000	0.000	0.000
115	I	187	LEU	0	0.005	0.023	16.953	0.319	0.319	0.000	0.000	0.000	0.000
116	I	188	ARG	1	0.954	0.972	9.301	-23.163	-23.163	0.000	0.000	0.000	0.000
117	I	189	LEU	0	-0.026	-0.007	14.647	-0.358	-0.358	0.000	0.000	0.000	0.000
118	I	190	PHE	0	0.002	-0.025	11.535	-0.817	-0.817	0.000	0.000	0.000	0.000
119	I	191	PRO	0	-0.024	-0.020	6.386	-0.799	-0.799	0.000	0.000	0.000	0.000
120	I	192	LEU	0	-0.004	0.030	3.490	-0.683	-0.292	0.015	-0.075	-0.332	0.000
121	I	193	SER	0	0.066	0.033	4.410	8.297	8.488	-0.001	-0.015	-0.175	0.000
122	I	194	SER	0	-0.084	-0.053	6.019	-1.132	-1.132	0.000	0.000	0.000	0.000
123	I	195	SER	0	0.043	0.009	7.929	-1.341	-1.341	0.000	0.000	0.000	0.000
124	I	196	ALA	0	-0.054	-0.022	9.760	-0.921	-0.921	0.000	0.000	0.000	0.000
125	I	197	GLU	-1	-0.831	-0.883	12.034	18.971	18.971	0.000	0.000	0.000	0.000
126	I	198	LYS	1	0.891	0.935	14.227	-17.302	-17.302	0.000	0.000	0.000	0.000
127	I	199	VAL	0	-0.005	0.016	17.064	-0.378	-0.378	0.000	0.000	0.000	0.000
128	I	200	TYR	0	-0.037	-0.035	19.973	-0.864	-0.864	0.000	0.000	0.000	0.000
129	I	201	THR	0	0.050	0.017	21.544	0.257	0.257	0.000	0.000	0.000	0.000
130	I	202	PHE	0	-0.041	-0.012	23.430	-0.500	-0.500	0.000	0.000	0.000	0.000
131	I	203	ALA	0	0.011	0.008	26.809	0.013	0.013	0.000	0.000	0.000	0.000
132	I	204	LYS	1	0.872	0.941	29.495	-9.402	-9.402	0.000	0.000	0.000	0.000
133	I	205	VAL	0	-0.028	-0.031	27.744	0.233	0.233	0.000	0.000	0.000	0.000
134	I	206	ASP	-1	-0.769	-0.860	30.799	8.700	8.700	0.000	0.000	0.000	0.000
135	I	207	ALA	0	0.009	0.005	31.725	-0.317	-0.317	0.000	0.000	0.000	0.000
136	I	208	ILE	0	-0.015	-0.002	28.134	0.385	0.385	0.000	0.000	0.000	0.000
137	I	209	ILE	0	-0.003	-0.006	27.471	-0.355	-0.355	0.000	0.000	0.000	0.000
138	I	210	GLU	-1	-0.864	-0.909	27.188	10.508	10.508	0.000	0.000	0.000	0.000
139	I	211	GLU	-1	-0.825	-0.921	27.004	9.514	9.514	0.000	0.000	0.000	0.000
140	I	212	GLU	-1	-0.908	-0.943	26.844	10.033	10.033	0.000	0.000	0.000	0.000
141	I	213	ASN	0	-0.067	-0.046	27.725	0.090	0.090	0.000	0.000	0.000	0.000
142	I	214	GLY	0	0.019	0.027	28.995	-0.215	-0.215	0.000	0.000	0.000	0.000
143	I	215	GLU	-1	-0.956	-0.978	31.067	8.838	8.838	0.000	0.000	0.000	0.000
144	I	216	PHE	0	0.021	-0.006	31.715	-0.231	-0.231	0.000	0.000	0.000	0.000
145	I	217	PHE	0	-0.037	0.007	31.773	-0.293	-0.293	0.000	0.000	0.000	0.000
146	I	218	ILE	0	0.010	-0.005	31.867	0.241	0.241	0.000	0.000	0.000	0.000
147	I	219	TYR	0	-0.068	-0.057	31.776	-0.385	-0.385	0.000	0.000	0.000	0.000
148	I	220	LEU	0	-0.046	-0.023	34.186	0.257	0.257	0.000	0.000	0.000	0.000
149	I	221	TYR	0	-0.006	-0.007	35.121	-0.033	-0.033	0.000	0.000	0.000	0.000
150	I	222	GLU	-1	-0.795	-0.884	36.825	7.084	7.084	0.000	0.000	0.000	0.000
151	I	223	ASP	-1	-0.798	-0.896	39.292	7.397	7.397	0.000	0.000	0.000	0.000
152	I	224	PHE	0	-0.049	-0.013	37.298	-0.125	-0.125	0.000	0.000	0.000	0.000
153	I	225	ILE	0	-0.040	-0.010	39.828	-0.040	-0.040	0.000	0.000	0.000	0.000
154	I	226	ASP	-1	-0.777	-0.849	43.811	6.101	6.101	0.000	0.000	0.000	0.000
155	I	227	ILE	0	-0.082	-0.047	47.420	0.069	0.069	0.000	0.000	0.000	0.000
156	I	228	ASP	-1	-0.877	-0.933	46.853	6.534	6.534	0.000	0.000	0.000	0.000
157	I	229	LEU	0	-0.065	-0.032	50.077	-0.120	-0.120	0.000	0.000	0.000	0.000
158	I	230	ASN	0	-0.028	-0.031	53.341	-0.065	-0.065	0.000	0.000	0.000	0.000
159	I	231	GLU	-1	-0.878	-0.949	54.330	5.418	5.418	0.000	0.000	0.000	0.000
160	I	232	GLU	-1	-0.803	-0.855	57.055	5.267	5.267	0.000	0.000	0.000	0.000
161	I	233	TYR	0	-0.016	-0.018	57.876	-0.126	-0.126	0.000	0.000	0.000	0.000
162	I	234	TRP	0	0.002	0.003	55.825	-0.048	-0.048	0.000	0.000	0.000	0.000
163	I	235	GLU	-1	-0.794	-0.879	59.519	5.066	5.066	0.000	0.000	0.000	0.000
164	I	236	LEU	0	-0.006	-0.006	62.207	-0.113	-0.113	0.000	0.000	0.000	0.000
165	I	237	TYR	0	0.013	0.013	61.932	-0.140	-0.140	0.000	0.000	0.000	0.000
166	I	238	LYS	1	0.792	0.891	63.812	-5.024	-5.024	0.000	0.000	0.000	0.000
167	I	239	LYS	1	0.932	0.948	68.294	-4.417	-4.417	0.000	0.000	0.000	0.000
168	I	240	SER	0	0.006	0.030	69.040	-0.077	-0.077	0.000	0.000	0.000	0.000
169	I	241	ARG	1	0.892	0.918	71.119	-4.310	-4.310	0.000	0.000	0.000	0.000
170	I	242	ASN	0	0.015	0.008	71.988	-0.009	-0.009	0.000	0.000	0.000	0.000
171	I	243	LEU	0	0.055	0.030	66.856	0.026	0.026	0.000	0.000	0.000	0.000
172	I	244	GLN	0	0.019	0.005	68.487	0.075	0.075	0.000	0.000	0.000	0.000
173	I	245	LYS	1	0.780	0.884	68.424	-4.543	-4.543	0.000	0.000	0.000	0.000
174	I	246	GLU	-1	-0.806	-0.893	66.676	4.636	4.636	0.000	0.000	0.000	0.000
175	I	247	LEU	0	0.020	0.006	63.557	0.075	0.075	0.000	0.000	0.000	0.000
176	I	248	LYS	1	0.770	0.884	63.260	-4.581	-4.581	0.000	0.000	0.000	0.000
177	I	249	GLU	-1	-0.777	-0.888	63.642	4.674	4.674	0.000	0.000	0.000	0.000
178	I	250	ALA	0	-0.061	-0.016	60.245	0.079	0.079	0.000	0.000	0.000	0.000
179	I	251	PHE	0	0.043	0.007	58.457	0.084	0.084	0.000	0.000	0.000	0.000
180	I	252	GLU	-1	-0.810	-0.893	58.950	4.854	4.854	0.000	0.000	0.000	0.000
181	I	253	ARG	1	0.745	0.853	57.944	-5.218	-5.218	0.000	0.000	0.000	0.000
182	I	254	TYR	0	0.039	0.014	55.072	0.111	0.111	0.000	0.000	0.000	0.000
183	I	255	GLU	-1	-0.783	-0.891	54.313	5.692	5.692	0.000	0.000	0.000	0.000
184	I	256	SER	0	-0.016	-0.001	54.662	0.102	0.102	0.000	0.000	0.000	0.000
185	I	257	ILE	0	0.007	-0.001	51.346	0.070	0.070	0.000	0.000	0.000	0.000
186	I	258	ARG	1	0.809	0.850	50.132	-5.782	-5.782	0.000	0.000	0.000	0.000
187	I	259	LYS	1	0.874	0.940	49.634	-5.494	-5.494	0.000	0.000	0.000	0.000
188	I	260	VAL	0	-0.045	-0.024	49.021	0.075	0.075	0.000	0.000	0.000	0.000
189	I	261	LEU	0	0.027	0.009	45.461	0.109	0.109	0.000	0.000	0.000	0.000
190	I	262	ASP	-1	-0.801	-0.870	45.088	6.652	6.652	0.000	0.000	0.000	0.000
191	I	263	ILE	0	-0.019	-0.028	45.463	0.117	0.117	0.000	0.000	0.000	0.000
192	I	264	ARG	1	0.794	0.872	41.952	-6.974	-6.974	0.000	0.000	0.000	0.000
193	I	265	ARG	1	0.880	0.926	40.772	-6.648	-6.648	0.000	0.000	0.000	0.000
194	I	266	ARG	1	0.925	0.956	40.614	-6.209	-6.209	0.000	0.000	0.000	0.000
195	I	267	ASN	0	-0.026	-0.018	41.682	0.041	0.041	0.000	0.000	0.000	0.000
196	I	268	LEU	0	-0.014	-0.007	35.301	0.129	0.129	0.000	0.000	0.000	0.000
197	I	269	ARG	1	0.850	0.925	36.867	-7.600	-7.600	0.000	0.000	0.000	0.000
198	I	270	LYS	1	0.867	0.913	37.790	-6.819	-6.819	0.000	0.000	0.000	0.000
199	I	271	VAL	0	-0.027	-0.007	34.246	0.045	0.045	0.000	0.000	0.000	0.000
200	I	272	LEU	0	-0.014	-0.016	32.061	0.154	0.154	0.000	0.000	0.000	0.000
201	I	273	GLU	-1	-0.817	-0.902	33.627	7.424	7.424	0.000	0.000	0.000	0.000
202	I	274	LYS	1	0.772	0.895	36.173	-7.523	-7.523	0.000	0.000	0.000	0.000
203	I	275	ILE	0	-0.031	-0.026	30.049	0.098	0.098	0.000	0.000	0.000	0.000
204	I	276	VAL	0	0.008	0.001	30.205	0.268	0.268	0.000	0.000	0.000	0.000
205	I	277	GLU	-1	-0.869	-0.923	30.619	7.929	7.929	0.000	0.000	0.000	0.000
206	I	278	ARG	1	0.786	0.871	30.152	-8.245	-8.245	0.000	0.000	0.000	0.000
207	I	279	GLN	0	-0.001	-0.015	26.281	0.498	0.498	0.000	0.000	0.000	0.000
208	I	280	LYS	1	0.900	0.952	25.787	-9.117	-9.117	0.000	0.000	0.000	0.000
209	I	281	ASP	-1	-0.782	-0.871	23.974	11.369	11.369	0.000	0.000	0.000	0.000
210	I	282	PHE	0	-0.027	-0.008	18.865	0.404	0.404	0.000	0.000	0.000	0.000
211	I	283	LEU	0	-0.010	-0.019	21.103	0.479	0.479	0.000	0.000	0.000	0.000
212	I	284	THR	0	-0.027	-0.035	22.647	0.335	0.335	0.000	0.000	0.000	0.000
213	I	285	GLY	0	0.015	0.017	18.956	0.401	0.401	0.000	0.000	0.000	0.000
214	I	286	LYS	1	0.893	0.947	17.894	-12.521	-12.521	0.000	0.000	0.000	0.000
215	I	287	GLY	0	0.025	0.014	19.063	-0.091	-0.091	0.000	0.000	0.000	0.000
216	I	288	SER	0	-0.058	-0.027	19.600	0.632	0.632	0.000	0.000	0.000	0.000
217	I	289	LEU	0	-0.013	0.004	20.530	-0.446	-0.446	0.000	0.000	0.000	0.000
218	I	290	LYS	1	0.849	0.920	23.759	-10.812	-10.812	0.000	0.000	0.000	0.000
219	I	291	PRO	0	0.000	0.011	27.230	0.044	0.044	0.000	0.000	0.000	0.000
220	I	292	LEU	0	0.028	0.020	29.889	-0.126	-0.126	0.000	0.000	0.000	0.000
221	I	293	THR	0	-0.022	-0.001	32.197	0.025	0.025	0.000	0.000	0.000	0.000
222	I	294	LEU	0	0.021	-0.006	34.645	-0.095	-0.095	0.000	0.000	0.000	0.000
223	I	295	ARG	1	0.819	0.891	37.152	-6.941	-6.941	0.000	0.000	0.000	0.000
224	I	296	GLU	-1	-0.740	-0.848	35.487	7.836	7.836	0.000	0.000	0.000	0.000
225	I	297	VAL	0	0.072	0.031	35.608	-0.124	-0.124	0.000	0.000	0.000	0.000
226	I	298	SER	0	-0.108	-0.086	38.890	-0.169	-0.169	0.000	0.000	0.000	0.000
227	I	299	SER	0	-0.028	-0.006	41.809	-0.193	-0.193	0.000	0.000	0.000	0.000
228	I	300	GLU	-1	-0.852	-0.905	39.944	7.114	7.114	0.000	0.000	0.000	0.000
229	I	301	ILE	0	-0.050	-0.026	40.552	-0.069	-0.069	0.000	0.000	0.000	0.000
230	I	302	GLY	0	0.029	0.015	43.906	-0.023	-0.023	0.000	0.000	0.000	0.000
231	I	303	ILE	0	-0.044	-0.018	40.141	-0.078	-0.078	0.000	0.000	0.000	0.000
232	I	304	HIS	0	0.080	0.035	42.827	0.043	0.043	0.000	0.000	0.000	0.000
233	I	305	GLU	-1	-0.735	-0.832	40.203	7.046	7.046	0.000	0.000	0.000	0.000
234	I	306	SER	0	-0.003	0.003	40.233	0.191	0.191	0.000	0.000	0.000	0.000
235	I	307	THR	0	-0.027	-0.019	41.724	0.027	0.027	0.000	0.000	0.000	0.000
236	I	308	LEU	0	0.038	0.025	36.809	0.131	0.131	0.000	0.000	0.000	0.000
237	I	309	SER	0	0.025	0.000	36.201	0.221	0.221	0.000	0.000	0.000	0.000
238	I	310	ARG	1	0.859	0.920	36.017	-6.760	-6.760	0.000	0.000	0.000	0.000
239	I	311	ILE	0	0.014	0.028	36.090	0.125	0.125	0.000	0.000	0.000	0.000
240	I	312	VAL	0	-0.004	-0.005	32.245	0.171	0.171	0.000	0.000	0.000	0.000
241	I	313	ASN	0	0.020	0.009	31.749	0.415	0.415	0.000	0.000	0.000	0.000
242	I	314	SER	0	-0.091	-0.051	32.515	0.126	0.126	0.000	0.000	0.000	0.000
243	I	315	LYS	1	0.781	0.884	32.878	-8.325	-8.325	0.000	0.000	0.000	0.000
244	I	316	TYR	0	0.007	0.007	26.544	0.076	0.076	0.000	0.000	0.000	0.000
245	I	317	VAL	0	0.000	0.002	27.000	-0.244	-0.244	0.000	0.000	0.000	0.000
246	I	318	LYS	1	0.962	0.978	24.557	-10.975	-10.975	0.000	0.000	0.000	0.000
247	I	319	THR	0	0.013	0.000	22.696	-0.321	-0.321	0.000	0.000	0.000	0.000
248	I	320	PRO	0	0.051	0.021	22.298	0.315	0.315	0.000	0.000	0.000	0.000
249	I	321	VAL	0	0.016	0.034	18.182	0.642	0.642	0.000	0.000	0.000	0.000
250	I	322	GLY	0	0.026	0.028	18.697	0.437	0.437	0.000	0.000	0.000	0.000
251	I	323	THR	0	-0.062	-0.028	20.186	-0.556	-0.556	0.000	0.000	0.000	0.000
252	I	324	TYR	0	0.014	-0.004	18.402	0.171	0.171	0.000	0.000	0.000	0.000
253	I	325	SER	0	-0.020	-0.033	24.171	-0.266	-0.266	0.000	0.000	0.000	0.000
254	I	326	LEU	0	0.023	0.039	27.072	-0.320	-0.320	0.000	0.000	0.000	0.000
255	I	327	ARG	1	0.895	0.923	28.979	-9.270	-9.270	0.000	0.000	0.000	0.000
256	I	328	THR	0	-0.002	-0.006	22.594	-0.212	-0.212	0.000	0.000	0.000	0.000
257	I	329	PHE	0	-0.002	0.014	24.424	0.155	0.155	0.000	0.000	0.000	0.000
258	I	330	PHE	0	0.016	0.012	27.533	-0.276	-0.276	0.000	0.000	0.000	0.000
259	I	331	VAL	0	0.006	0.011	25.722	0.117	0.117	0.000	0.000	0.000	0.000
260	I	332	ARG	1	0.949	0.962	28.862	-8.575	-8.575	0.000	0.000	0.000	0.000
261	I	333	GLU	-1	-0.902	-0.949	29.483	8.390	8.390	0.000	0.000	0.000	0.000
262	I	334	SER	0	-0.090	-0.060	30.463	-0.101	-0.101	0.000	0.000	0.000	0.000
263	I	335	ALA	0	-0.002	-0.012	32.309	0.145	0.145	0.000	0.000	0.000	0.000
264	I	336	GLU	-1	-0.925	-0.952	34.556	7.445	7.445	0.000	0.000	0.000	0.000
265	I	337	GLY	0	0.036	0.021	31.245	0.082	0.082	0.000	0.000	0.000	0.000
266	I	338	LEU	0	-0.004	0.000	26.924	-0.137	-0.137	0.000	0.000	0.000	0.000
267	I	339	THR	0	-0.033	0.005	23.416	-0.108	-0.108	0.000	0.000	0.000	0.000
268	I	340	GLN	0	0.005	-0.016	24.101	0.341	0.341	0.000	0.000	0.000	0.000
269	I	341	GLY	0	0.056	0.023	20.916	0.091	0.091	0.000	0.000	0.000	0.000
270	I	342	GLU	-1	-0.808	-0.902	21.269	10.838	10.838	0.000	0.000	0.000	0.000
271	I	343	LEU	0	-0.004	-0.002	23.349	-0.034	-0.034	0.000	0.000	0.000	0.000
272	I	344	MET	0	-0.021	-0.005	20.373	-0.201	-0.201	0.000	0.000	0.000	0.000
273	I	345	LYS	1	0.855	0.916	18.878	-12.388	-12.388	0.000	0.000	0.000	0.000
274	I	346	LEU	0	0.014	-0.004	21.111	-0.061	-0.061	0.000	0.000	0.000	0.000
275	I	347	ILE	0	-0.044	-0.023	24.613	-0.187	-0.187	0.000	0.000	0.000	0.000
276	I	348	LYS	1	0.855	0.909	17.612	-13.488	-13.488	0.000	0.000	0.000	0.000
277	I	349	GLU	-1	-0.801	-0.883	21.163	12.285	12.285	0.000	0.000	0.000	0.000
278	I	350	ILE	0	-0.052	-0.024	23.090	-0.205	-0.205	0.000	0.000	0.000	0.000
279	I	351	VAL	0	-0.036	-0.024	23.248	-0.223	-0.223	0.000	0.000	0.000	0.000
280	I	352	GLU	-1	-0.844	-0.895	19.574	13.222	13.222	0.000	0.000	0.000	0.000
281	I	353	ASN	0	-0.108	-0.062	23.851	-0.195	-0.195	0.000	0.000	0.000	0.000
282	I	354	GLU	-1	-0.824	-0.867	27.001	8.487	8.487	0.000	0.000	0.000	0.000
283	I	355	ASP	-1	-0.816	-0.886	27.765	9.480	9.480	0.000	0.000	0.000	0.000
284	I	356	LYS	1	0.941	0.934	26.512	-10.718	-10.718	0.000	0.000	0.000	0.000
285	I	357	ARG	1	0.852	0.930	30.140	-8.749	-8.749	0.000	0.000	0.000	0.000
286	I	358	LYS	1	0.794	0.850	31.770	-9.219	-9.219	0.000	0.000	0.000	0.000
287	I	359	PRO	0	-0.006	0.032	29.703	-0.202	-0.202	0.000	0.000	0.000	0.000
288	I	360	TYR	0	0.054	-0.004	30.500	-0.156	-0.156	0.000	0.000	0.000	0.000
289	I	361	SER	0	-0.038	-0.005	32.153	0.210	0.210	0.000	0.000	0.000	0.000
290	I	362	ASP	-1	-0.782	-0.909	32.417	8.694	8.694	0.000	0.000	0.000	0.000
291	I	363	GLN	0	-0.003	-0.014	33.730	0.023	0.023	0.000	0.000	0.000	0.000
292	I	364	GLU	-1	-0.856	-0.929	35.388	7.840	7.840	0.000	0.000	0.000	0.000
293	I	365	ILE	0	0.059	0.047	29.563	-0.053	-0.053	0.000	0.000	0.000	0.000
294	I	366	ALA	0	0.000	-0.003	32.925	0.040	0.040	0.000	0.000	0.000	0.000
295	I	367	ASN	0	-0.015	0.000	34.690	-0.204	-0.204	0.000	0.000	0.000	0.000
296	I	368	ILE	0	0.077	0.049	31.629	-0.100	-0.100	0.000	0.000	0.000	0.000
297	I	369	LEU	0	-0.007	-0.011	29.168	0.007	0.007	0.000	0.000	0.000	0.000
298	I	370	LYS	1	0.863	0.940	33.180	-7.156	-7.156	0.000	0.000	0.000	0.000
299	I	371	GLU	-1	-0.867	-0.944	36.740	6.972	6.972	0.000	0.000	0.000	0.000
300	I	372	LYS	1	0.900	0.966	28.911	-9.315	-9.315	0.000	0.000	0.000	0.000
301	I	373	GLY	0	0.038	0.027	34.416	0.073	0.073	0.000	0.000	0.000	0.000
302	I	374	PHE	0	-0.011	0.000	29.167	-0.083	-0.083	0.000	0.000	0.000	0.000
303	I	375	LYS	1	0.885	0.925	34.398	-7.144	-7.144	0.000	0.000	0.000	0.000
304	I	376	VAL	0	0.033	0.032	32.110	0.047	0.047	0.000	0.000	0.000	0.000
305	I	377	ALA	0	0.015	0.003	35.269	-0.200	-0.200	0.000	0.000	0.000	0.000
306	I	378	ARG	1	0.858	0.902	34.891	-7.642	-7.642	0.000	0.000	0.000	0.000
307	I	379	ARG	1	0.959	0.971	34.872	-7.676	-7.676	0.000	0.000	0.000	0.000
308	I	380	THR	0	0.039	0.018	31.250	0.060	0.060	0.000	0.000	0.000	0.000
309	I	381	VAL	0	0.049	0.027	29.599	0.241	0.241	0.000	0.000	0.000	0.000
310	I	382	ALA	0	-0.038	-0.014	29.406	0.245	0.245	0.000	0.000	0.000	0.000
311	I	383	LYS	1	0.782	0.865	29.401	-9.020	-9.020	0.000	0.000	0.000	0.000
312	I	384	TYR	0	0.039	0.011	25.255	0.219	0.219	0.000	0.000	0.000	0.000
313	I	385	ARG	1	0.833	0.913	24.745	-9.108	-9.108	0.000	0.000	0.000	0.000
314	I	386	GLU	-1	-0.823	-0.880	25.535	9.557	9.557	0.000	0.000	0.000	0.000
315	I	387	MET	0	-0.027	-0.014	22.747	0.224	0.224	0.000	0.000	0.000	0.000
316	I	388	LEU	0	0.034	0.033	19.815	0.520	0.520	0.000	0.000	0.000	0.000
317	I	389	GLY	0	0.077	0.050	19.505	-0.394	-0.394	0.000	0.000	0.000	0.000
318	I	390	ILE	0	-0.069	-0.045	20.745	-0.068	-0.068	0.000	0.000	0.000	0.000
319	I	391	PRO	0	0.050	0.032	23.551	-0.429	-0.429	0.000	0.000	0.000	0.000
320	I	392	SER	0	-0.033	-0.031	26.285	-0.477	-0.477	0.000	0.000	0.000	0.000
321	I	393	SER	0	0.024	0.010	28.548	0.271	0.271	0.000	0.000	0.000	0.000
322	I	394	ARG	1	0.949	0.970	29.709	-7.911	-7.911	0.000	0.000	0.000	0.000
323	I	395	GLU	-1	-0.901	-0.960	27.560	10.201	10.201	0.000	0.000	0.000	0.000
324	I	396	ARG	1	1.007	1.012	21.041	-12.146	-12.146	0.000	0.000	0.000	0.000
325	I	397	ARG	1	0.825	0.930	28.489	-8.157	-8.157	0.000	0.000	0.000	0.000
326	I	398	ILE	0	0.017	0.029	30.198	-0.013	-0.013	0.000	0.000	0.000	0.000

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