FMO DATABASE

FMODB ID: L7Z19

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4694501.445873
FMO2-HF: Nuclear repulsion	4561981.846545
FMO2-HF: Total energy	-132519.599327
FMO2-MP2: Total energy	-132914.489082

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.
59.468	66.062	2.344	-3.03	-5.907	0.002

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 : -0.902 / q_NPA : -0.965

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	-0.933	-0.961	2.116	46.427	49.579	1.488	-1.391	-3.250	0.009
4	I	76	GLU	-1	-0.917	-0.957	2.333	20.299	22.967	0.849	-1.491	-2.026	-0.007
5	I	77	LEU	0	0.020	0.013	4.250	-5.291	-5.106	-0.001	-0.037	-0.147	0.000
6	I	78	GLN	0	0.007	-0.009	6.261	-3.884	-3.884	0.000	0.000	0.000	0.000
7	I	79	GLN	0	-0.070	-0.025	7.828	-3.400	-3.400	0.000	0.000	0.000	0.000
8	I	80	ASN	0	-0.025	-0.039	7.145	-3.724	-3.724	0.000	0.000	0.000	0.000
9	I	81	ILE	0	-0.011	0.010	10.456	-1.755	-1.755	0.000	0.000	0.000	0.000
10	I	82	LYS	1	0.921	0.951	12.362	-20.569	-20.569	0.000	0.000	0.000	0.000
11	I	83	LEU	0	-0.110	-0.025	12.908	-0.954	-0.954	0.000	0.000	0.000	0.000
12	I	84	GLU	-1	-0.876	-0.955	15.585	13.652	13.652	0.000	0.000	0.000	0.000
13	I	85	LEU	0	-0.095	-0.025	15.081	-0.601	-0.601	0.000	0.000	0.000	0.000
14	I	86	GLU	-1	-0.915	-0.962	18.124	12.655	12.655	0.000	0.000	0.000	0.000
15	I	87	GLY	0	-0.025	-0.010	21.079	-0.360	-0.360	0.000	0.000	0.000	0.000
16	I	88	LYS	1	1.010	0.986	21.483	-10.940	-10.940	0.000	0.000	0.000	0.000
17	I	89	GLU	-1	-0.816	-0.894	19.046	13.901	13.901	0.000	0.000	0.000	0.000
18	I	90	GLN	0	0.042	0.020	16.371	0.174	0.174	0.000	0.000	0.000	0.000
19	I	91	GLU	-1	-0.968	-0.986	16.482	14.911	14.911	0.000	0.000	0.000	0.000
20	I	92	LEU	0	-0.052	-0.034	17.488	0.411	0.411	0.000	0.000	0.000	0.000
21	I	93	ALA	0	-0.006	-0.007	13.936	0.748	0.748	0.000	0.000	0.000	0.000
22	I	94	LEU	0	-0.067	-0.046	11.775	1.392	1.392	0.000	0.000	0.000	0.000
23	I	95	GLU	-1	-0.868	-0.923	12.010	21.193	21.193	0.000	0.000	0.000	0.000
24	I	96	LEU	0	-0.116	-0.029	14.082	-0.309	-0.309	0.000	0.000	0.000	0.000
25	I	97	LEU	0	-0.072	-0.045	8.181	-0.171	-0.171	0.000	0.000	0.000	0.000
26	I	98	ASN	0	0.082	0.043	9.943	2.177	2.177	0.000	0.000	0.000	0.000
27	I	99	TYR	0	-0.050	-0.035	11.581	-0.170	-0.170	0.000	0.000	0.000	0.000
28	I	100	LEU	0	0.019	-0.033	7.305	-0.139	-0.139	0.000	0.000	0.000	0.000
29	I	101	ASN	0	-0.028	0.000	11.077	0.571	0.571	0.000	0.000	0.000	0.000
30	I	102	GLU	-1	-0.865	-0.923	6.940	33.459	33.459	0.000	0.000	0.000	0.000
31	I	103	LYS	1	0.910	0.950	8.097	-20.593	-20.593	0.000	0.000	0.000	0.000
32	I	104	GLY	0	0.048	-0.041	8.453	-0.884	-0.884	0.000	0.000	0.000	0.000
33	I	105	PHE	0	0.003	0.035	9.273	-0.473	-0.473	0.000	0.000	0.000	0.000
34	I	106	LEU	0	0.007	0.020	12.556	0.700	0.700	0.000	0.000	0.000	0.000
35	I	107	SER	0	-0.058	-0.049	14.133	-1.224	-1.224	0.000	0.000	0.000	0.000
36	I	108	LYS	1	0.945	0.991	16.903	-16.337	-16.337	0.000	0.000	0.000	0.000
37	I	109	SER	0	0.068	0.032	18.618	0.490	0.490	0.000	0.000	0.000	0.000
38	I	110	VAL	0	0.052	-0.005	20.427	0.280	0.280	0.000	0.000	0.000	0.000
39	I	111	GLU	-1	-0.950	-0.967	21.956	10.939	10.939	0.000	0.000	0.000	0.000
40	I	112	GLU	-1	-0.906	-0.958	21.848	13.471	13.471	0.000	0.000	0.000	0.000
41	I	113	ILE	0	-0.081	-0.049	16.952	0.254	0.254	0.000	0.000	0.000	0.000
42	I	114	SER	0	-0.117	-0.106	20.718	0.043	0.043	0.000	0.000	0.000	0.000
43	I	115	ASP	-1	-0.849	-0.940	23.698	11.353	11.353	0.000	0.000	0.000	0.000
44	I	116	VAL	0	-0.109	-0.038	19.797	-0.140	-0.140	0.000	0.000	0.000	0.000
45	I	117	LEU	0	0.014	0.007	18.854	-0.079	-0.079	0.000	0.000	0.000	0.000
46	I	118	ARG	1	0.887	0.946	22.314	-11.535	-11.535	0.000	0.000	0.000	0.000
47	I	119	CYS	0	0.025	0.025	23.420	-0.151	-0.151	0.000	0.000	0.000	0.000
48	I	120	SER	0	0.042	0.096	25.525	0.114	0.114	0.000	0.000	0.000	0.000
49	I	121	VAL	0	0.070	0.016	25.032	0.515	0.515	0.000	0.000	0.000	0.000
50	I	122	GLU	-1	-0.898	-0.956	25.488	10.540	10.540	0.000	0.000	0.000	0.000
51	I	123	GLU	-1	-0.975	-0.994	24.004	11.942	11.942	0.000	0.000	0.000	0.000
52	I	124	LEU	0	0.042	0.025	18.309	0.441	0.441	0.000	0.000	0.000	0.000
53	I	125	GLU	-1	-0.954	-0.977	20.579	12.461	12.461	0.000	0.000	0.000	0.000
54	I	126	LYS	1	0.940	0.981	22.108	-11.310	-11.310	0.000	0.000	0.000	0.000
55	I	127	VAL	0	-0.038	-0.032	18.581	0.136	0.136	0.000	0.000	0.000	0.000
56	I	128	ARG	1	1.002	0.995	16.070	-14.207	-14.207	0.000	0.000	0.000	0.000
57	I	129	GLN	0	0.017	-0.004	16.585	0.680	0.680	0.000	0.000	0.000	0.000
58	I	130	LYS	1	0.839	0.912	16.663	-13.781	-13.781	0.000	0.000	0.000	0.000
59	I	131	VAL	0	0.014	0.011	13.025	0.243	0.243	0.000	0.000	0.000	0.000
60	I	132	LEU	0	-0.069	-0.019	12.176	1.029	1.029	0.000	0.000	0.000	0.000
61	I	133	ARG	1	0.873	0.941	12.925	-13.813	-13.813	0.000	0.000	0.000	0.000
62	I	134	LEU	0	-0.047	-0.004	10.947	-0.609	-0.609	0.000	0.000	0.000	0.000
63	I	135	GLU	-1	-0.910	-0.951	8.425	20.460	20.460	0.000	0.000	0.000	0.000
64	I	136	PRO	0	0.001	-0.002	4.106	0.492	0.528	-0.001	-0.011	-0.023	0.000
65	I	137	LEU	0	-0.005	-0.003	7.153	-0.088	-0.088	0.000	0.000	0.000	0.000
66	I	138	GLY	0	-0.082	-0.045	10.170	0.857	0.857	0.000	0.000	0.000	0.000
67	I	139	VAL	0	0.020	0.017	7.154	0.066	0.066	0.000	0.000	0.000	0.000
68	I	140	CYS	0	0.011	0.005	9.868	0.137	0.137	0.000	0.000	0.000	0.000
69	I	141	SER	0	-0.022	0.007	12.675	-0.773	-0.773	0.000	0.000	0.000	0.000
70	I	142	LYS	1	0.965	0.981	14.793	-15.231	-15.231	0.000	0.000	0.000	0.000
71	I	143	ASP	-1	-0.926	-0.959	17.059	13.565	13.565	0.000	0.000	0.000	0.000
72	I	144	VAL	0	0.036	0.001	17.001	0.400	0.400	0.000	0.000	0.000	0.000
73	I	145	TRP	0	-0.013	-0.024	18.100	-0.251	-0.251	0.000	0.000	0.000	0.000
74	I	146	GLU	-1	-0.815	-0.899	17.784	13.803	13.803	0.000	0.000	0.000	0.000
75	I	147	PHE	0	0.046	0.052	11.303	0.206	0.206	0.000	0.000	0.000	0.000
76	I	148	LEU	0	-0.043	-0.040	16.382	-0.291	-0.291	0.000	0.000	0.000	0.000
77	I	149	GLU	-1	-0.986	-1.005	18.980	11.282	11.282	0.000	0.000	0.000	0.000
78	I	150	LEU	0	0.048	0.019	15.349	-0.325	-0.325	0.000	0.000	0.000	0.000
79	I	151	GLN	0	-0.015	-0.007	13.952	-0.756	-0.756	0.000	0.000	0.000	0.000
80	I	152	ILE	0	-0.096	-0.040	17.770	-0.403	-0.403	0.000	0.000	0.000	0.000
81	I	153	GLU	-1	-0.870	-0.933	21.268	11.376	11.376	0.000	0.000	0.000	0.000
82	I	154	GLU	-1	-0.926	-0.970	16.189	13.377	13.377	0.000	0.000	0.000	0.000
83	I	155	ILE	0	-0.026	-0.001	14.950	0.126	0.126	0.000	0.000	0.000	0.000
84	I	156	TYR	0	-0.091	-0.047	18.201	-0.438	-0.438	0.000	0.000	0.000	0.000
85	I	157	PRO	0	0.114	0.049	22.206	-0.329	-0.329	0.000	0.000	0.000	0.000
86	I	158	GLU	-1	-0.913	-0.968	24.612	10.077	10.077	0.000	0.000	0.000	0.000
87	I	159	GLU	-1	-0.907	-0.973	26.491	9.602	9.602	0.000	0.000	0.000	0.000
88	I	160	GLU	-1	-0.882	-0.939	25.485	10.200	10.200	0.000	0.000	0.000	0.000
89	I	161	GLU	-1	-0.916	-0.956	26.607	8.940	8.940	0.000	0.000	0.000	0.000
90	I	162	ILE	0	-0.135	-0.081	29.811	-0.136	-0.136	0.000	0.000	0.000	0.000
91	I	163	LEU	0	0.005	-0.004	23.204	-0.037	-0.037	0.000	0.000	0.000	0.000
92	I	164	LYS	1	0.920	0.970	24.786	-10.977	-10.977	0.000	0.000	0.000	0.000
93	I	165	LYS	1	0.818	0.909	27.158	-8.606	-8.606	0.000	0.000	0.000	0.000
94	I	166	ALA	0	0.014	0.007	27.314	-0.174	-0.174	0.000	0.000	0.000	0.000
95	I	167	LEU	0	0.036	0.034	22.449	-0.009	-0.009	0.000	0.000	0.000	0.000
96	I	168	ARG	1	0.958	0.980	26.776	-9.443	-9.443	0.000	0.000	0.000	0.000
97	I	169	ASP	-1	-0.929	-1.014	29.648	9.144	9.144	0.000	0.000	0.000	0.000
98	I	170	LEU	0	0.021	0.022	25.508	-0.156	-0.156	0.000	0.000	0.000	0.000
99	I	171	LYS	1	0.930	0.985	25.834	-11.012	-11.012	0.000	0.000	0.000	0.000
100	I	172	ARG	1	0.863	0.955	28.930	-8.849	-8.849	0.000	0.000	0.000	0.000
101	I	173	GLY	0	0.059	0.063	31.528	-0.218	-0.218	0.000	0.000	0.000	0.000
102	I	174	LYS	1	0.893	0.933	32.810	-8.298	-8.298	0.000	0.000	0.000	0.000
103	I	175	LYS	1	0.941	0.975	33.037	-7.853	-7.853	0.000	0.000	0.000	0.000
104	I	176	LEU	0	0.056	0.014	28.528	0.074	0.074	0.000	0.000	0.000	0.000
105	I	177	LYS	1	0.923	0.974	32.799	-8.325	-8.325	0.000	0.000	0.000	0.000
106	I	178	PRO	0	0.063	0.026	32.044	0.288	0.288	0.000	0.000	0.000	0.000
107	I	179	GLU	-1	-0.825	-0.932	31.030	8.688	8.688	0.000	0.000	0.000	0.000
108	I	180	ILE	0	-0.033	-0.013	29.447	0.193	0.193	0.000	0.000	0.000	0.000
109	I	181	LYS	1	0.926	0.965	27.749	-9.511	-9.511	0.000	0.000	0.000	0.000
110	I	182	GLY	0	0.069	0.024	26.147	0.388	0.388	0.000	0.000	0.000	0.000
111	I	183	LYS	1	0.862	0.954	25.114	-8.880	-8.880	0.000	0.000	0.000	0.000
112	I	184	LEU	0	0.014	0.000	23.506	0.241	0.241	0.000	0.000	0.000	0.000
113	I	185	SER	0	-0.058	-0.052	21.788	0.447	0.447	0.000	0.000	0.000	0.000
114	I	186	ARG	1	0.893	0.971	19.466	-10.959	-10.959	0.000	0.000	0.000	0.000
115	I	187	LEU	0	-0.009	0.016	17.625	0.506	0.506	0.000	0.000	0.000	0.000
116	I	188	ARG	1	0.927	0.954	9.579	-21.502	-21.502	0.000	0.000	0.000	0.000
117	I	189	LEU	0	-0.016	0.004	15.249	-0.263	-0.263	0.000	0.000	0.000	0.000
118	I	190	PHE	0	0.007	-0.040	11.433	-0.658	-0.658	0.000	0.000	0.000	0.000
119	I	191	PRO	0	-0.083	-0.093	6.577	-0.787	-0.787	0.000	0.000	0.000	0.000
120	I	192	LEU	0	0.021	0.134	3.718	-1.494	-1.229	0.005	-0.042	-0.228	0.000
121	I	193	SER	0	0.119	0.044	3.302	5.874	6.162	0.004	-0.058	-0.233	0.000
122	I	194	SER	0	-0.074	-0.048	5.736	-1.106	-1.106	0.000	0.000	0.000	0.000
123	I	195	SER	0	-0.007	-0.003	8.099	-1.221	-1.221	0.000	0.000	0.000	0.000
124	I	196	ALA	0	-0.051	-0.030	9.958	-0.832	-0.832	0.000	0.000	0.000	0.000
125	I	197	GLU	-1	-0.844	-0.872	12.143	18.356	18.356	0.000	0.000	0.000	0.000
126	I	198	LYS	1	0.913	0.928	14.166	-16.722	-16.722	0.000	0.000	0.000	0.000
127	I	199	VAL	0	-0.031	0.009	16.947	-0.372	-0.372	0.000	0.000	0.000	0.000
128	I	200	TYR	0	-0.063	-0.043	19.906	-0.650	-0.650	0.000	0.000	0.000	0.000
129	I	201	THR	0	0.033	0.015	21.678	0.134	0.134	0.000	0.000	0.000	0.000
130	I	202	PHE	0	-0.048	-0.015	23.433	-0.441	-0.441	0.000	0.000	0.000	0.000
131	I	203	ALA	0	0.045	0.029	26.842	0.091	0.091	0.000	0.000	0.000	0.000
132	I	204	LYS	1	0.929	0.975	29.462	-9.487	-9.487	0.000	0.000	0.000	0.000
133	I	205	VAL	0	-0.036	-0.031	27.247	0.250	0.250	0.000	0.000	0.000	0.000
134	I	206	ASP	-1	-0.894	-0.947	30.386	8.623	8.623	0.000	0.000	0.000	0.000
135	I	207	ALA	0	-0.020	-0.023	31.323	-0.295	-0.295	0.000	0.000	0.000	0.000
136	I	208	ILE	0	-0.026	-0.017	27.503	0.332	0.332	0.000	0.000	0.000	0.000
137	I	209	ILE	0	-0.015	-0.012	26.804	-0.349	-0.349	0.000	0.000	0.000	0.000
138	I	210	GLU	-1	-0.889	-0.955	26.473	10.628	10.628	0.000	0.000	0.000	0.000
139	I	211	GLU	-1	-0.897	-0.955	26.259	9.651	9.651	0.000	0.000	0.000	0.000
140	I	212	GLU	-1	-0.967	-0.955	25.838	10.089	10.089	0.000	0.000	0.000	0.000
141	I	213	ASN	0	-0.056	-0.052	27.278	-0.095	-0.095	0.000	0.000	0.000	0.000
142	I	214	GLY	0	0.024	0.027	28.083	-0.222	-0.222	0.000	0.000	0.000	0.000
143	I	215	GLU	-1	-0.928	-0.963	29.953	8.906	8.906	0.000	0.000	0.000	0.000
144	I	216	PHE	0	0.031	-0.006	30.878	-0.271	-0.271	0.000	0.000	0.000	0.000
145	I	217	PHE	0	-0.091	-0.022	31.011	-0.302	-0.302	0.000	0.000	0.000	0.000
146	I	218	ILE	0	0.003	-0.010	31.208	0.232	0.232	0.000	0.000	0.000	0.000
147	I	219	TYR	0	-0.014	-0.001	31.523	-0.341	-0.341	0.000	0.000	0.000	0.000
148	I	220	LEU	0	-0.014	-0.011	34.062	0.100	0.100	0.000	0.000	0.000	0.000
149	I	221	TYR	0	-0.011	0.005	34.852	0.088	0.088	0.000	0.000	0.000	0.000
150	I	222	GLU	-1	-0.822	-0.948	36.553	7.162	7.162	0.000	0.000	0.000	0.000
151	I	223	ASP	-1	-0.900	-0.972	39.360	7.284	7.284	0.000	0.000	0.000	0.000
152	I	224	PHE	0	-0.047	-0.023	37.471	-0.106	-0.106	0.000	0.000	0.000	0.000
153	I	225	ILE	0	-0.063	-0.016	39.780	-0.044	-0.044	0.000	0.000	0.000	0.000
154	I	226	ASP	-1	-0.854	-0.924	43.213	6.118	6.118	0.000	0.000	0.000	0.000
155	I	227	ILE	0	-0.117	-0.058	46.971	0.051	0.051	0.000	0.000	0.000	0.000
156	I	228	ASP	-1	-0.870	-0.937	46.572	6.534	6.534	0.000	0.000	0.000	0.000
157	I	229	LEU	0	-0.083	-0.041	49.558	-0.120	-0.120	0.000	0.000	0.000	0.000
158	I	230	ASN	0	0.011	0.004	53.151	-0.028	-0.028	0.000	0.000	0.000	0.000
159	I	231	GLU	-1	-0.891	-0.954	54.303	5.432	5.432	0.000	0.000	0.000	0.000
160	I	232	GLU	-1	-0.864	-0.918	56.934	5.193	5.193	0.000	0.000	0.000	0.000
161	I	233	TYR	0	-0.028	-0.020	57.420	-0.084	-0.084	0.000	0.000	0.000	0.000
162	I	234	TRP	0	0.017	0.007	55.731	-0.060	-0.060	0.000	0.000	0.000	0.000
163	I	235	GLU	-1	-0.839	-0.943	59.406	5.196	5.196	0.000	0.000	0.000	0.000
164	I	236	LEU	0	-0.037	-0.008	62.233	-0.112	-0.112	0.000	0.000	0.000	0.000
165	I	237	TYR	0	-0.054	-0.011	61.534	-0.133	-0.133	0.000	0.000	0.000	0.000
166	I	238	LYS	1	0.872	0.952	64.083	-4.976	-4.976	0.000	0.000	0.000	0.000
167	I	239	LYS	1	0.922	0.936	67.929	-4.406	-4.406	0.000	0.000	0.000	0.000
168	I	240	SER	0	0.053	0.067	69.217	-0.052	-0.052	0.000	0.000	0.000	0.000
169	I	241	ARG	1	0.890	0.910	71.063	-4.288	-4.288	0.000	0.000	0.000	0.000
170	I	242	ASN	0	0.021	0.007	72.554	0.021	0.021	0.000	0.000	0.000	0.000
171	I	243	LEU	0	0.087	0.049	66.690	0.024	0.024	0.000	0.000	0.000	0.000
172	I	244	GLN	0	0.040	0.016	68.403	0.079	0.079	0.000	0.000	0.000	0.000
173	I	245	LYS	1	0.889	0.949	68.582	-4.404	-4.404	0.000	0.000	0.000	0.000
174	I	246	GLU	-1	-0.911	-0.949	66.390	4.682	4.682	0.000	0.000	0.000	0.000
175	I	247	LEU	0	0.025	0.002	63.261	0.064	0.064	0.000	0.000	0.000	0.000
176	I	248	LYS	1	0.963	0.994	62.982	-4.483	-4.483	0.000	0.000	0.000	0.000
177	I	249	GLU	-1	-0.884	-0.951	63.382	4.709	4.709	0.000	0.000	0.000	0.000
178	I	250	ALA	0	-0.046	-0.020	59.838	0.077	0.077	0.000	0.000	0.000	0.000
179	I	251	PHE	0	0.027	0.002	58.739	0.089	0.089	0.000	0.000	0.000	0.000
180	I	252	GLU	-1	-0.953	-0.955	58.854	4.872	4.872	0.000	0.000	0.000	0.000
181	I	253	ARG	1	0.837	0.901	57.451	-5.189	-5.189	0.000	0.000	0.000	0.000
182	I	254	TYR	0	0.028	0.009	54.803	0.114	0.114	0.000	0.000	0.000	0.000
183	I	255	GLU	-1	-0.802	-0.922	54.029	5.631	5.631	0.000	0.000	0.000	0.000
184	I	256	SER	0	-0.073	-0.016	54.793	0.074	0.074	0.000	0.000	0.000	0.000
185	I	257	ILE	0	0.003	-0.032	50.893	0.085	0.085	0.000	0.000	0.000	0.000
186	I	258	ARG	1	0.934	0.969	49.974	-5.785	-5.785	0.000	0.000	0.000	0.000
187	I	259	LYS	1	0.946	0.998	49.604	-5.479	-5.479	0.000	0.000	0.000	0.000
188	I	260	VAL	0	-0.054	-0.022	48.741	0.083	0.083	0.000	0.000	0.000	0.000
189	I	261	LEU	0	-0.007	-0.013	45.902	0.134	0.134	0.000	0.000	0.000	0.000
190	I	262	ASP	-1	-0.836	-0.907	44.946	6.599	6.599	0.000	0.000	0.000	0.000
191	I	263	ILE	0	-0.012	-0.030	45.149	0.133	0.133	0.000	0.000	0.000	0.000
192	I	264	ARG	1	0.861	0.930	40.777	-6.925	-6.925	0.000	0.000	0.000	0.000
193	I	265	ARG	1	0.898	0.981	40.651	-6.672	-6.672	0.000	0.000	0.000	0.000
194	I	266	ARG	1	0.972	0.994	40.471	-6.244	-6.244	0.000	0.000	0.000	0.000
195	I	267	ASN	0	-0.041	-0.030	41.520	0.019	0.019	0.000	0.000	0.000	0.000
196	I	268	LEU	0	-0.029	-0.014	35.255	0.114	0.114	0.000	0.000	0.000	0.000
197	I	269	ARG	1	0.945	0.979	36.758	-7.545	-7.545	0.000	0.000	0.000	0.000
198	I	270	LYS	1	0.914	0.965	37.824	-6.645	-6.645	0.000	0.000	0.000	0.000
199	I	271	VAL	0	-0.037	-0.009	34.234	0.058	0.058	0.000	0.000	0.000	0.000
200	I	272	LEU	0	-0.005	-0.004	31.807	0.105	0.105	0.000	0.000	0.000	0.000
201	I	273	GLU	-1	-0.805	-0.912	33.499	7.463	7.463	0.000	0.000	0.000	0.000
202	I	274	LYS	1	0.863	0.950	35.743	-7.453	-7.453	0.000	0.000	0.000	0.000
203	I	275	ILE	0	-0.053	-0.032	29.866	0.083	0.083	0.000	0.000	0.000	0.000
204	I	276	VAL	0	-0.008	-0.007	30.178	0.261	0.261	0.000	0.000	0.000	0.000
205	I	277	GLU	-1	-0.909	-0.950	30.547	7.950	7.950	0.000	0.000	0.000	0.000
206	I	278	ARG	1	0.821	0.894	30.597	-8.220	-8.220	0.000	0.000	0.000	0.000
207	I	279	GLN	0	-0.013	-0.018	26.465	0.438	0.438	0.000	0.000	0.000	0.000
208	I	280	LYS	1	1.015	1.022	25.886	-8.570	-8.570	0.000	0.000	0.000	0.000
209	I	281	ASP	-1	-0.874	-0.898	23.640	11.120	11.120	0.000	0.000	0.000	0.000
210	I	282	PHE	0	-0.025	-0.023	19.360	0.420	0.420	0.000	0.000	0.000	0.000
211	I	283	LEU	0	-0.021	-0.024	20.936	0.467	0.467	0.000	0.000	0.000	0.000
212	I	284	THR	0	-0.002	-0.012	21.575	0.531	0.531	0.000	0.000	0.000	0.000
213	I	285	GLY	0	0.006	-0.001	18.693	0.545	0.545	0.000	0.000	0.000	0.000
214	I	286	LYS	1	0.920	0.953	17.933	-13.618	-13.618	0.000	0.000	0.000	0.000
215	I	287	GLY	0	0.011	0.007	19.005	0.031	0.031	0.000	0.000	0.000	0.000
216	I	288	SER	0	0.008	-0.005	20.113	0.638	0.638	0.000	0.000	0.000	0.000
217	I	289	LEU	0	-0.038	-0.004	21.116	-0.428	-0.428	0.000	0.000	0.000	0.000
218	I	290	LYS	1	0.992	1.002	24.028	-9.714	-9.714	0.000	0.000	0.000	0.000
219	I	291	PRO	0	-0.031	0.001	27.587	0.041	0.041	0.000	0.000	0.000	0.000
220	I	292	LEU	0	0.005	-0.008	30.076	-0.166	-0.166	0.000	0.000	0.000	0.000
221	I	293	THR	0	0.039	0.038	32.435	0.026	0.026	0.000	0.000	0.000	0.000
222	I	294	LEU	0	0.071	0.013	34.438	-0.095	-0.095	0.000	0.000	0.000	0.000
223	I	295	ARG	1	0.833	0.932	37.267	-6.957	-6.957	0.000	0.000	0.000	0.000
224	I	296	GLU	-1	-0.833	-0.894	36.102	7.766	7.766	0.000	0.000	0.000	0.000
225	I	297	VAL	0	0.046	0.013	35.630	-0.093	-0.093	0.000	0.000	0.000	0.000
226	I	298	SER	0	-0.125	-0.106	38.893	-0.167	-0.167	0.000	0.000	0.000	0.000
227	I	299	SER	0	0.003	0.008	41.660	-0.171	-0.171	0.000	0.000	0.000	0.000
228	I	300	GLU	-1	-0.900	-0.936	40.938	7.014	7.014	0.000	0.000	0.000	0.000
229	I	301	ILE	0	-0.075	-0.044	41.208	-0.098	-0.098	0.000	0.000	0.000	0.000
230	I	302	GLY	0	0.012	0.006	44.414	-0.049	-0.049	0.000	0.000	0.000	0.000
231	I	303	ILE	0	-0.047	-0.012	40.383	-0.069	-0.069	0.000	0.000	0.000	0.000
232	I	304	HIS	0	0.092	0.045	44.225	-0.035	-0.035	0.000	0.000	0.000	0.000
233	I	305	GLU	-1	-0.772	-0.886	40.831	6.932	6.932	0.000	0.000	0.000	0.000
234	I	306	SER	0	-0.016	-0.011	40.613	0.183	0.183	0.000	0.000	0.000	0.000
235	I	307	THR	0	-0.047	-0.037	41.891	0.046	0.046	0.000	0.000	0.000	0.000
236	I	308	LEU	0	0.030	0.016	37.079	0.096	0.096	0.000	0.000	0.000	0.000
237	I	309	SER	0	0.011	0.000	36.739	0.282	0.282	0.000	0.000	0.000	0.000
238	I	310	ARG	1	0.979	0.980	36.217	-6.759	-6.759	0.000	0.000	0.000	0.000
239	I	311	ILE	0	-0.027	0.044	36.087	0.093	0.093	0.000	0.000	0.000	0.000
240	I	312	VAL	0	0.002	0.001	32.314	0.155	0.155	0.000	0.000	0.000	0.000
241	I	313	ASN	0	-0.004	0.005	31.981	0.316	0.316	0.000	0.000	0.000	0.000
242	I	314	SER	0	-0.115	-0.111	32.387	0.146	0.146	0.000	0.000	0.000	0.000
243	I	315	LYS	1	0.889	0.972	33.236	-7.867	-7.867	0.000	0.000	0.000	0.000
244	I	316	TYR	0	-0.013	0.003	26.828	0.279	0.279	0.000	0.000	0.000	0.000
245	I	317	VAL	0	0.013	0.015	26.637	-0.227	-0.227	0.000	0.000	0.000	0.000
246	I	318	LYS	1	0.972	0.977	24.045	-10.953	-10.953	0.000	0.000	0.000	0.000
247	I	319	THR	0	-0.042	-0.049	22.449	-0.371	-0.371	0.000	0.000	0.000	0.000
248	I	320	PRO	0	0.041	0.032	21.372	0.202	0.202	0.000	0.000	0.000	0.000
249	I	321	VAL	0	0.004	0.019	17.278	0.714	0.714	0.000	0.000	0.000	0.000
250	I	322	GLY	0	0.033	0.023	18.735	-0.237	-0.237	0.000	0.000	0.000	0.000
251	I	323	THR	0	-0.038	-0.010	19.530	-0.529	-0.529	0.000	0.000	0.000	0.000
252	I	324	TYR	0	0.019	0.022	18.430	0.246	0.246	0.000	0.000	0.000	0.000
253	I	325	SER	0	0.018	-0.016	24.125	-0.250	-0.250	0.000	0.000	0.000	0.000
254	I	326	LEU	0	0.030	0.023	27.089	-0.308	-0.308	0.000	0.000	0.000	0.000
255	I	327	ARG	1	0.930	0.952	28.834	-9.197	-9.197	0.000	0.000	0.000	0.000
256	I	328	THR	0	-0.007	-0.015	22.516	-0.152	-0.152	0.000	0.000	0.000	0.000
257	I	329	PHE	0	0.036	0.046	24.631	0.136	0.136	0.000	0.000	0.000	0.000
258	I	330	PHE	0	-0.030	-0.014	27.478	-0.259	-0.259	0.000	0.000	0.000	0.000
259	I	331	VAL	0	-0.012	0.000	25.969	0.122	0.122	0.000	0.000	0.000	0.000
260	I	332	ARG	1	0.951	0.957	29.021	-8.526	-8.526	0.000	0.000	0.000	0.000
261	I	333	GLU	-1	-0.917	-0.962	29.744	8.268	8.268	0.000	0.000	0.000	0.000
262	I	334	SER	0	-0.108	-0.048	30.286	-0.170	-0.170	0.000	0.000	0.000	0.000
263	I	335	ALA	0	-0.032	-0.038	32.449	0.115	0.115	0.000	0.000	0.000	0.000
264	I	336	GLU	-1	-0.899	-0.935	34.741	7.544	7.544	0.000	0.000	0.000	0.000
265	I	337	GLY	0	-0.027	0.025	30.949	0.061	0.061	0.000	0.000	0.000	0.000
266	I	338	LEU	0	0.103	0.020	26.764	-0.138	-0.138	0.000	0.000	0.000	0.000
267	I	339	THR	0	-0.032	0.026	24.108	-0.129	-0.129	0.000	0.000	0.000	0.000
268	I	340	GLN	0	0.038	-0.002	24.446	0.384	0.384	0.000	0.000	0.000	0.000
269	I	341	GLY	0	0.040	0.022	21.651	0.145	0.145	0.000	0.000	0.000	0.000
270	I	342	GLU	-1	-0.908	-0.975	22.012	10.665	10.665	0.000	0.000	0.000	0.000
271	I	343	LEU	0	-0.020	-0.012	23.551	-0.029	-0.029	0.000	0.000	0.000	0.000
272	I	344	MET	0	-0.002	-0.002	21.021	-0.210	-0.210	0.000	0.000	0.000	0.000
273	I	345	LYS	1	0.962	0.982	17.604	-13.465	-13.465	0.000	0.000	0.000	0.000
274	I	346	LEU	0	0.024	0.015	21.448	-0.024	-0.024	0.000	0.000	0.000	0.000
275	I	347	ILE	0	-0.018	-0.004	24.867	-0.136	-0.136	0.000	0.000	0.000	0.000
276	I	348	LYS	1	0.973	0.985	16.427	-14.341	-14.341	0.000	0.000	0.000	0.000
277	I	349	GLU	-1	-0.903	-0.953	21.653	11.881	11.881	0.000	0.000	0.000	0.000
278	I	350	ILE	0	-0.070	-0.033	23.267	-0.185	-0.185	0.000	0.000	0.000	0.000
279	I	351	VAL	0	-0.066	-0.033	23.004	-0.230	-0.230	0.000	0.000	0.000	0.000
280	I	352	GLU	-1	-0.927	-0.948	21.305	12.728	12.728	0.000	0.000	0.000	0.000
281	I	353	ASN	0	-0.112	-0.074	24.116	-0.331	-0.331	0.000	0.000	0.000	0.000
282	I	354	GLU	-1	-0.830	-0.868	27.345	8.368	8.368	0.000	0.000	0.000	0.000
283	I	355	ASP	-1	-0.817	-0.881	28.235	9.438	9.438	0.000	0.000	0.000	0.000
284	I	356	LYS	1	0.965	0.942	27.341	-10.399	-10.399	0.000	0.000	0.000	0.000
285	I	357	ARG	1	0.881	0.922	30.460	-8.686	-8.686	0.000	0.000	0.000	0.000
286	I	358	LYS	1	0.786	0.848	32.275	-9.097	-9.097	0.000	0.000	0.000	0.000
287	I	359	PRO	0	-0.002	0.025	30.142	-0.204	-0.204	0.000	0.000	0.000	0.000
288	I	360	TYR	0	0.112	0.067	31.258	-0.157	-0.157	0.000	0.000	0.000	0.000
289	I	361	SER	0	0.039	0.067	32.236	0.233	0.233	0.000	0.000	0.000	0.000
290	I	362	ASP	-1	-0.782	-0.953	32.026	8.763	8.763	0.000	0.000	0.000	0.000
291	I	363	GLN	0	-0.023	-0.024	34.046	0.030	0.030	0.000	0.000	0.000	0.000
292	I	364	GLU	-1	-0.848	-0.932	35.937	7.665	7.665	0.000	0.000	0.000	0.000
293	I	365	ILE	0	0.064	0.017	29.958	-0.070	-0.070	0.000	0.000	0.000	0.000
294	I	366	ALA	0	-0.031	-0.015	33.254	0.067	0.067	0.000	0.000	0.000	0.000
295	I	367	ASN	0	-0.036	-0.059	34.788	-0.209	-0.209	0.000	0.000	0.000	0.000
296	I	368	ILE	0	0.086	0.070	32.034	-0.091	-0.091	0.000	0.000	0.000	0.000
297	I	369	LEU	0	0.003	-0.004	29.615	0.003	0.003	0.000	0.000	0.000	0.000
298	I	370	LYS	1	0.865	0.988	33.643	-7.102	-7.102	0.000	0.000	0.000	0.000
299	I	371	GLU	-1	-0.882	-0.940	37.255	6.946	6.946	0.000	0.000	0.000	0.000
300	I	372	LYS	1	0.883	0.960	29.535	-9.157	-9.157	0.000	0.000	0.000	0.000
301	I	373	GLY	0	0.025	0.028	34.523	0.095	0.095	0.000	0.000	0.000	0.000
302	I	374	PHE	0	-0.013	-0.005	29.969	-0.045	-0.045	0.000	0.000	0.000	0.000
303	I	375	LYS	1	0.896	0.938	34.957	-7.152	-7.152	0.000	0.000	0.000	0.000
304	I	376	VAL	0	0.063	0.028	32.546	0.097	0.097	0.000	0.000	0.000	0.000
305	I	377	ALA	0	-0.017	-0.007	35.369	-0.230	-0.230	0.000	0.000	0.000	0.000
306	I	378	ARG	1	0.975	0.982	35.278	-7.458	-7.458	0.000	0.000	0.000	0.000
307	I	379	ARG	1	0.921	0.949	34.392	-7.687	-7.687	0.000	0.000	0.000	0.000
308	I	380	THR	0	0.033	0.005	31.537	0.073	0.073	0.000	0.000	0.000	0.000
309	I	381	VAL	0	0.071	0.039	29.581	0.217	0.217	0.000	0.000	0.000	0.000
310	I	382	ALA	0	0.001	0.005	29.575	0.210	0.210	0.000	0.000	0.000	0.000
311	I	383	LYS	1	0.895	0.953	29.557	-8.498	-8.498	0.000	0.000	0.000	0.000
312	I	384	TYR	0	0.041	0.005	25.471	0.182	0.182	0.000	0.000	0.000	0.000
313	I	385	ARG	1	0.834	0.952	24.993	-9.011	-9.011	0.000	0.000	0.000	0.000
314	I	386	GLU	-1	-0.978	-0.982	25.469	9.544	9.544	0.000	0.000	0.000	0.000
315	I	387	MET	0	-0.033	-0.001	22.685	0.240	0.240	0.000	0.000	0.000	0.000
316	I	388	LEU	0	0.004	0.021	20.102	0.481	0.481	0.000	0.000	0.000	0.000
317	I	389	GLY	0	0.084	0.037	19.679	-0.380	-0.380	0.000	0.000	0.000	0.000
318	I	390	ILE	0	-0.035	-0.024	21.264	-0.081	-0.081	0.000	0.000	0.000	0.000
319	I	391	PRO	0	0.056	0.053	23.812	-0.397	-0.397	0.000	0.000	0.000	0.000
320	I	392	SER	0	-0.049	-0.077	26.499	-0.493	-0.493	0.000	0.000	0.000	0.000
321	I	393	SER	0	-0.128	-0.120	28.530	0.196	0.196	0.000	0.000	0.000	0.000
322	I	394	ARG	1	0.976	0.972	30.221	-7.949	-7.949	0.000	0.000	0.000	0.000
323	I	395	GLU	-1	-0.929	-0.988	29.263	9.502	9.502	0.000	0.000	0.000	0.000
324	I	396	ARG	1	1.075	1.054	21.366	-11.606	-11.606	0.000	0.000	0.000	0.000
325	I	397	ARG	1	0.768	0.921	28.765	-8.041	-8.041	0.000	0.000	0.000	0.000
326	I	398	ILE	0	0.010	0.034	30.757	0.006	0.006	0.000	0.000	0.000	0.000

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