FMO DATABASE

FMODB ID: YVQM2

Calculation Name: 3TEF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TEF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KMU2

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3837589.515441
FMO2-HF: Nuclear repulsion	3729782.79368
FMO2-HF: Total energy	-107806.721761
FMO2-MP2: Total energy	-108125.419387

3D Structure Molmil

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:51:GLU)

Summations of interaction energy for fragment #1(A:51: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.
-22.069	-24.728	32.694	-16.289	-13.745	0.171

Interaction energy analysis for fragmet #1(A:51:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.794 / q_NPA : -0.887

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	53	VAL	0	-0.012	0.002	3.858	-2.292	-0.855	-0.018	-0.676	-0.743	0.002
4	A	54	THR	0	-0.018	-0.030	6.819	-1.101	-1.101	0.000	0.000	0.000	0.000
5	A	55	ILE	0	-0.053	-0.028	10.408	-0.328	-0.328	0.000	0.000	0.000	0.000
6	A	56	GLU	-1	-0.763	-0.860	13.570	14.601	14.601	0.000	0.000	0.000	0.000
7	A	57	HIS	0	0.018	0.003	16.821	-0.373	-0.373	0.000	0.000	0.000	0.000
8	A	58	ARG	1	0.836	0.880	19.820	-11.732	-11.732	0.000	0.000	0.000	0.000
9	A	59	LEU	0	-0.029	-0.018	21.820	-0.563	-0.563	0.000	0.000	0.000	0.000
10	A	60	GLY	0	-0.003	0.020	20.419	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	61	LYS	1	0.795	0.865	15.271	-14.950	-14.950	0.000	0.000	0.000	0.000
12	A	62	THR	0	-0.018	-0.003	12.614	-0.682	-0.682	0.000	0.000	0.000	0.000
13	A	63	THR	0	-0.001	-0.008	8.336	0.462	0.462	0.000	0.000	0.000	0.000
14	A	64	LEU	0	-0.004	0.004	7.773	-1.780	-1.780	0.000	0.000	0.000	0.000
15	A	65	GLU	-1	-0.924	-0.956	2.371	44.365	45.727	1.209	-0.737	-1.834	-0.004
16	A	66	GLN	0	-0.044	-0.031	2.531	-3.493	-0.125	1.115	-1.736	-2.747	0.017
17	A	67	LYS	1	0.756	0.860	1.681	-141.574	-150.493	30.389	-13.138	-8.331	0.156
18	A	68	PRO	0	0.007	0.027	6.368	-1.244	-1.244	0.000	0.000	0.000	0.000
19	A	69	GLN	0	-0.025	-0.031	8.239	-4.020	-4.020	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.784	0.885	11.283	-20.091	-20.091	0.000	0.000	0.000	0.000
21	A	71	VAL	0	0.042	0.027	12.697	-0.507	-0.507	0.000	0.000	0.000	0.000
22	A	72	VAL	0	-0.007	-0.001	14.923	-1.154	-1.154	0.000	0.000	0.000	0.000
23	A	73	VAL	0	-0.003	-0.002	18.193	0.367	0.367	0.000	0.000	0.000	0.000
24	A	74	ILE	0	0.020	0.004	20.641	-0.673	-0.673	0.000	0.000	0.000	0.000
25	A	75	GLY	0	0.055	0.015	23.820	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	76	VAL	0	0.004	0.002	24.303	0.467	0.467	0.000	0.000	0.000	0.000
27	A	77	GLY	0	0.043	0.026	25.103	0.190	0.190	0.000	0.000	0.000	0.000
28	A	78	ALA	0	0.032	0.015	20.254	0.327	0.327	0.000	0.000	0.000	0.000
29	A	79	LEU	0	-0.007	0.002	20.280	0.645	0.645	0.000	0.000	0.000	0.000
30	A	80	ASP	-1	-0.749	-0.851	21.550	12.826	12.826	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.017	0.012	19.582	0.175	0.175	0.000	0.000	0.000	0.000
32	A	82	ILE	0	-0.013	-0.009	16.169	0.629	0.629	0.000	0.000	0.000	0.000
33	A	83	ASP	-1	-0.750	-0.838	17.475	15.297	15.297	0.000	0.000	0.000	0.000
34	A	84	SER	0	-0.072	-0.048	20.055	-0.180	-0.180	0.000	0.000	0.000	0.000
35	A	85	PHE	0	-0.084	-0.037	15.498	-0.264	-0.264	0.000	0.000	0.000	0.000
36	A	86	GLY	0	-0.014	0.005	15.541	1.249	1.249	0.000	0.000	0.000	0.000
37	A	87	ILE	0	-0.040	-0.012	12.012	0.894	0.894	0.000	0.000	0.000	0.000
38	A	88	GLU	-1	-0.763	-0.854	15.703	13.445	13.445	0.000	0.000	0.000	0.000
39	A	89	PRO	0	-0.051	-0.012	17.114	0.725	0.725	0.000	0.000	0.000	0.000
40	A	90	VAL	0	-0.001	-0.017	17.165	-0.826	-0.826	0.000	0.000	0.000	0.000
41	A	91	ALA	0	-0.025	-0.016	19.785	-0.739	-0.739	0.000	0.000	0.000	0.000
42	A	92	VAL	0	0.008	-0.002	21.456	0.631	0.631	0.000	0.000	0.000	0.000
43	A	93	SER	0	-0.041	0.000	24.128	-0.342	-0.342	0.000	0.000	0.000	0.000
44	A	94	LYS	1	0.822	0.920	26.826	-11.142	-11.142	0.000	0.000	0.000	0.000
45	A	95	PHE	0	0.015	-0.014	30.248	-0.159	-0.159	0.000	0.000	0.000	0.000
46	A	96	ASP	-1	-0.876	-0.916	32.769	8.894	8.894	0.000	0.000	0.000	0.000
47	A	97	GLY	0	-0.004	0.000	35.477	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	98	THR	0	-0.073	-0.049	29.260	0.281	0.281	0.000	0.000	0.000	0.000
49	A	99	PRO	0	0.014	0.013	29.453	-0.280	-0.280	0.000	0.000	0.000	0.000
50	A	100	ASP	-1	-0.825	-0.928	30.968	9.465	9.465	0.000	0.000	0.000	0.000
51	A	101	TYR	0	-0.065	-0.043	27.058	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	102	LEU	0	0.002	0.004	24.455	0.453	0.453	0.000	0.000	0.000	0.000
53	A	103	ALA	0	0.006	-0.007	27.851	0.098	0.098	0.000	0.000	0.000	0.000
54	A	104	LYS	1	0.792	0.885	22.020	-14.517	-14.517	0.000	0.000	0.000	0.000
55	A	105	TYR	0	0.002	-0.028	21.222	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	106	LYS	1	0.859	0.939	27.149	-9.628	-9.628	0.000	0.000	0.000	0.000
57	A	107	SER	0	-0.029	-0.016	29.182	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	108	ASP	-1	-0.878	-0.956	29.165	10.289	10.289	0.000	0.000	0.000	0.000
59	A	109	LYS	1	0.786	0.896	22.984	-13.570	-13.570	0.000	0.000	0.000	0.000
60	A	110	TYR	0	-0.048	-0.033	22.319	0.303	0.303	0.000	0.000	0.000	0.000
61	A	111	PRO	0	0.030	0.008	24.195	-0.467	-0.467	0.000	0.000	0.000	0.000
62	A	112	SER	0	0.041	0.019	25.601	0.376	0.376	0.000	0.000	0.000	0.000
63	A	113	ALA	0	0.048	0.018	23.452	0.178	0.178	0.000	0.000	0.000	0.000
64	A	114	GLY	0	0.044	0.026	25.363	0.074	0.074	0.000	0.000	0.000	0.000
65	A	115	SER	0	0.013	0.020	28.554	0.037	0.037	0.000	0.000	0.000	0.000
66	A	116	LEU	0	-0.026	-0.026	28.651	0.385	0.385	0.000	0.000	0.000	0.000
67	A	117	PHE	0	-0.023	-0.031	28.992	0.183	0.183	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.837	-0.906	29.727	9.854	9.854	0.000	0.000	0.000	0.000
69	A	119	PRO	0	0.003	0.000	25.111	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	120	ASP	-1	-0.827	-0.879	26.896	10.553	10.553	0.000	0.000	0.000	0.000
71	A	121	PHE	0	0.038	-0.013	24.806	0.454	0.454	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.904	-0.932	24.816	10.411	10.411	0.000	0.000	0.000	0.000
73	A	123	THR	0	-0.031	-0.034	25.178	0.323	0.323	0.000	0.000	0.000	0.000
74	A	124	ILE	0	-0.032	-0.023	20.424	0.581	0.581	0.000	0.000	0.000	0.000
75	A	125	TYR	0	-0.010	-0.004	20.955	0.610	0.610	0.000	0.000	0.000	0.000
76	A	126	THR	0	-0.055	-0.037	21.402	0.400	0.400	0.000	0.000	0.000	0.000
77	A	127	GLN	0	-0.041	-0.022	20.329	0.804	0.804	0.000	0.000	0.000	0.000
78	A	128	LYS	1	0.905	0.971	17.295	-13.553	-13.553	0.000	0.000	0.000	0.000
79	A	129	PRO	0	0.014	0.006	15.553	0.838	0.838	0.000	0.000	0.000	0.000
80	A	130	ASP	-1	-0.802	-0.889	9.850	26.042	26.042	0.000	0.000	0.000	0.000
81	A	131	LEU	0	-0.059	-0.033	11.200	0.963	0.963	0.000	0.000	0.000	0.000
82	A	132	ILE	0	-0.013	0.006	13.118	-0.950	-0.950	0.000	0.000	0.000	0.000
83	A	133	VAL	0	-0.009	-0.004	15.567	0.243	0.243	0.000	0.000	0.000	0.000
84	A	134	ILE	0	0.001	0.002	18.080	-0.670	-0.670	0.000	0.000	0.000	0.000
85	A	135	GLY	0	0.051	0.029	21.747	0.142	0.142	0.000	0.000	0.000	0.000
86	A	136	PRO	0	-0.004	-0.020	24.640	-0.169	-0.169	0.000	0.000	0.000	0.000
87	A	137	ARG	1	0.774	0.904	26.964	-10.354	-10.354	0.000	0.000	0.000	0.000
88	A	138	ALA	0	0.080	0.041	25.491	-0.323	-0.323	0.000	0.000	0.000	0.000
89	A	139	SER	0	-0.055	-0.035	25.027	0.099	0.099	0.000	0.000	0.000	0.000
90	A	140	LYS	1	0.811	0.890	26.068	-9.885	-9.885	0.000	0.000	0.000	0.000
91	A	141	SER	0	0.018	0.014	26.625	-0.413	-0.413	0.000	0.000	0.000	0.000
92	A	142	TYR	0	0.005	-0.022	17.678	0.147	0.147	0.000	0.000	0.000	0.000
93	A	143	ASP	-1	-0.855	-0.912	22.128	11.810	11.810	0.000	0.000	0.000	0.000
94	A	144	GLU	-1	-0.805	-0.882	23.059	11.453	11.453	0.000	0.000	0.000	0.000
95	A	145	LEU	0	-0.024	-0.022	20.739	0.214	0.214	0.000	0.000	0.000	0.000
96	A	146	SER	0	-0.089	-0.048	18.629	0.572	0.572	0.000	0.000	0.000	0.000
97	A	147	LYS	1	0.781	0.875	18.113	-11.011	-11.011	0.000	0.000	0.000	0.000
98	A	148	ILE	0	-0.071	-0.021	18.663	0.056	0.056	0.000	0.000	0.000	0.000
99	A	149	ALA	0	0.038	0.020	14.513	0.579	0.579	0.000	0.000	0.000	0.000
100	A	150	PRO	0	0.024	0.016	10.812	-0.868	-0.868	0.000	0.000	0.000	0.000
101	A	151	THR	0	0.044	0.025	13.763	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	152	ILE	0	-0.034	-0.001	12.436	0.026	0.026	0.000	0.000	0.000	0.000
103	A	153	VAL	0	-0.021	-0.004	17.070	-0.509	-0.509	0.000	0.000	0.000	0.000
104	A	154	PHE	0	-0.007	0.003	18.465	0.487	0.487	0.000	0.000	0.000	0.000
105	A	155	ALA	0	-0.042	-0.040	21.137	-0.652	-0.652	0.000	0.000	0.000	0.000
106	A	156	ALA	0	0.018	0.025	24.187	0.270	0.270	0.000	0.000	0.000	0.000
107	A	157	GLU	-1	-0.808	-0.887	25.425	11.518	11.518	0.000	0.000	0.000	0.000
108	A	158	ALA	0	-0.002	-0.001	28.306	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	159	ASP	-1	-0.877	-0.927	29.666	10.200	10.200	0.000	0.000	0.000	0.000
110	A	160	GLN	0	-0.003	-0.009	24.805	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	161	GLY	0	0.032	0.024	30.072	-0.157	-0.157	0.000	0.000	0.000	0.000
112	A	162	TYR	0	-0.016	0.001	27.774	0.432	0.432	0.000	0.000	0.000	0.000
113	A	163	TRP	0	0.013	-0.016	24.505	0.628	0.628	0.000	0.000	0.000	0.000
114	A	164	GLU	-1	-0.871	-0.935	25.684	12.044	12.044	0.000	0.000	0.000	0.000
115	A	165	SER	0	-0.011	-0.010	23.991	0.617	0.617	0.000	0.000	0.000	0.000
116	A	166	THR	0	-0.020	-0.032	22.718	0.572	0.572	0.000	0.000	0.000	0.000
117	A	167	GLN	0	0.004	0.007	21.578	1.166	1.166	0.000	0.000	0.000	0.000
118	A	168	GLN	0	-0.004	0.008	16.473	0.696	0.696	0.000	0.000	0.000	0.000
119	A	169	GLN	0	-0.042	-0.028	17.931	1.453	1.453	0.000	0.000	0.000	0.000
120	A	170	TRP	0	-0.009	-0.026	17.143	1.076	1.076	0.000	0.000	0.000	0.000
121	A	171	ARG	1	0.838	0.875	15.414	-14.114	-14.114	0.000	0.000	0.000	0.000
122	A	172	ASN	0	-0.046	-0.030	13.652	2.492	2.492	0.000	0.000	0.000	0.000
123	A	173	LEU	0	0.020	0.008	12.349	1.887	1.887	0.000	0.000	0.000	0.000
124	A	174	GLY	0	0.013	0.005	11.398	1.937	1.937	0.000	0.000	0.000	0.000
125	A	175	LYS	1	0.895	0.960	9.077	-20.050	-20.050	0.000	0.000	0.000	0.000
126	A	176	VAL	0	-0.024	-0.002	7.450	4.957	4.957	0.000	0.000	0.000	0.000
127	A	177	PHE	0	0.025	-0.014	7.334	3.947	3.947	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.001	0.026	5.151	2.288	2.381	-0.001	-0.002	-0.090	0.000
129	A	179	ILE	0	-0.017	-0.003	7.309	-1.798	-1.798	0.000	0.000	0.000	0.000
130	A	180	GLU	-1	-0.821	-0.935	9.294	29.540	29.540	0.000	0.000	0.000	0.000
131	A	181	PRO	0	-0.018	-0.015	12.289	-1.855	-1.855	0.000	0.000	0.000	0.000
132	A	182	ALA	0	0.009	0.010	14.793	-1.455	-1.455	0.000	0.000	0.000	0.000
133	A	183	VAL	0	-0.016	-0.003	14.712	-1.225	-1.225	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.773	-0.861	16.840	15.503	15.503	0.000	0.000	0.000	0.000
135	A	185	ALA	0	0.027	0.024	19.043	-0.958	-0.958	0.000	0.000	0.000	0.000
136	A	186	LYS	1	0.791	0.892	20.186	-13.762	-13.762	0.000	0.000	0.000	0.000
137	A	187	ILE	0	-0.014	-0.016	19.657	-0.785	-0.785	0.000	0.000	0.000	0.000
138	A	188	GLU	-1	-0.942	-0.966	22.923	12.145	12.145	0.000	0.000	0.000	0.000
139	A	189	GLN	0	-0.018	-0.007	24.918	-0.338	-0.338	0.000	0.000	0.000	0.000
140	A	190	VAL	0	-0.002	-0.005	25.739	-0.528	-0.528	0.000	0.000	0.000	0.000
141	A	191	ASP	-1	-0.777	-0.855	26.793	10.512	10.512	0.000	0.000	0.000	0.000
142	A	192	ALA	0	0.039	0.027	28.565	-0.472	-0.472	0.000	0.000	0.000	0.000
143	A	193	GLN	0	-0.040	-0.007	30.155	-0.297	-0.297	0.000	0.000	0.000	0.000
144	A	194	PHE	0	0.041	0.012	28.538	-0.341	-0.341	0.000	0.000	0.000	0.000
145	A	195	LYS	1	0.870	0.917	29.652	-10.920	-10.920	0.000	0.000	0.000	0.000
146	A	196	SER	0	0.010	-0.014	34.256	-0.347	-0.347	0.000	0.000	0.000	0.000
147	A	197	ILE	0	-0.062	-0.019	34.857	-0.282	-0.282	0.000	0.000	0.000	0.000
148	A	198	MET	0	-0.015	0.004	34.375	-0.282	-0.282	0.000	0.000	0.000	0.000
149	A	199	GLN	0	-0.019	-0.020	37.538	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	200	TYR	0	0.039	0.031	40.244	-0.242	-0.242	0.000	0.000	0.000	0.000
151	A	201	ASN	0	0.025	-0.002	40.158	-0.398	-0.398	0.000	0.000	0.000	0.000
152	A	202	GLN	0	-0.047	-0.016	38.980	-0.162	-0.162	0.000	0.000	0.000	0.000
153	A	203	GLN	0	-0.040	-0.029	43.762	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	204	HIS	0	-0.050	-0.017	45.604	-0.295	-0.295	0.000	0.000	0.000	0.000
155	A	205	LYS	1	0.787	0.887	43.728	-7.288	-7.288	0.000	0.000	0.000	0.000
156	A	206	SER	0	0.012	0.021	46.930	-0.206	-0.206	0.000	0.000	0.000	0.000
157	A	207	ASP	-1	-0.810	-0.873	46.330	6.575	6.575	0.000	0.000	0.000	0.000
158	A	208	ALA	0	0.018	0.011	43.741	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	209	MET	0	0.020	0.034	45.547	0.020	0.020	0.000	0.000	0.000	0.000
160	A	210	LEU	0	0.013	0.025	39.427	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	211	VAL	0	0.015	0.007	43.105	-0.091	-0.091	0.000	0.000	0.000	0.000
162	A	212	MET	0	-0.042	-0.003	38.607	0.173	0.173	0.000	0.000	0.000	0.000
163	A	213	SER	0	0.015	0.007	43.655	-0.239	-0.239	0.000	0.000	0.000	0.000
164	A	214	SER	0	-0.076	-0.068	43.748	0.218	0.218	0.000	0.000	0.000	0.000
165	A	215	GLY	0	0.021	0.005	45.751	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	216	GLY	0	-0.042	-0.016	48.486	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	217	ASN	0	-0.066	-0.030	47.600	-0.174	-0.174	0.000	0.000	0.000	0.000
168	A	218	LEU	0	0.017	0.002	47.810	0.112	0.112	0.000	0.000	0.000	0.000
169	A	219	THR	0	-0.022	0.000	43.436	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	220	THR	0	-0.041	-0.031	44.565	0.037	0.037	0.000	0.000	0.000	0.000
171	A	221	PHE	0	-0.006	-0.017	39.197	0.106	0.106	0.000	0.000	0.000	0.000
172	A	222	GLY	0	0.031	0.014	40.889	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	223	ALA	0	-0.013	-0.012	38.456	0.278	0.278	0.000	0.000	0.000	0.000
174	A	224	ASN	0	-0.043	-0.023	36.176	0.437	0.437	0.000	0.000	0.000	0.000
175	A	225	SER	0	0.009	0.019	36.319	0.193	0.193	0.000	0.000	0.000	0.000
176	A	226	ARG	1	0.853	0.921	33.161	-9.128	-9.128	0.000	0.000	0.000	0.000
177	A	227	PHE	0	-0.001	-0.011	33.570	0.220	0.220	0.000	0.000	0.000	0.000
178	A	228	SER	0	0.018	0.018	33.524	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	229	SER	0	0.044	0.034	32.475	-0.225	-0.225	0.000	0.000	0.000	0.000
180	A	230	VAL	0	-0.007	-0.002	34.243	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	231	TYR	0	-0.084	-0.059	37.574	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	232	LYS	1	0.791	0.881	33.775	-9.188	-9.188	0.000	0.000	0.000	0.000
183	A	233	ASP	-1	-0.814	-0.904	31.467	10.273	10.273	0.000	0.000	0.000	0.000
184	A	234	PHE	0	-0.004	-0.016	32.921	0.027	0.027	0.000	0.000	0.000	0.000
185	A	235	GLY	0	0.038	0.041	36.718	-0.202	-0.202	0.000	0.000	0.000	0.000
186	A	236	PHE	0	0.035	0.013	39.491	-0.232	-0.232	0.000	0.000	0.000	0.000
187	A	237	SER	0	-0.018	-0.008	42.025	0.092	0.092	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.830	-0.929	42.645	7.406	7.406	0.000	0.000	0.000	0.000
189	A	239	THR	0	-0.081	-0.056	45.537	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	240	VAL	0	0.011	0.000	48.111	-0.148	-0.148	0.000	0.000	0.000	0.000
191	A	241	PRO	0	0.000	0.004	45.976	0.101	0.101	0.000	0.000	0.000	0.000
192	A	242	VAL	0	0.031	0.037	43.188	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	243	SER	0	-0.040	-0.016	44.924	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	244	LYS	1	0.856	0.944	40.412	-7.545	-7.545	0.000	0.000	0.000	0.000
195	A	245	GLU	-1	-0.703	-0.868	39.820	7.973	7.973	0.000	0.000	0.000	0.000
196	A	246	SER	0	-0.035	-0.040	40.601	0.142	0.142	0.000	0.000	0.000	0.000
197	A	247	SER	0	-0.022	-0.024	37.081	0.086	0.086	0.000	0.000	0.000	0.000
198	A	248	HIS	0	-0.035	-0.018	37.556	0.401	0.401	0.000	0.000	0.000	0.000
199	A	249	GLY	0	0.039	0.030	40.323	-0.084	-0.084	0.000	0.000	0.000	0.000
200	A	250	ASP	-1	-0.874	-0.932	42.531	7.053	7.053	0.000	0.000	0.000	0.000
201	A	251	LEU	0	-0.015	-0.019	46.163	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	252	ILE	0	-0.028	-0.003	48.495	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	253	SER	0	-0.006	-0.039	51.343	0.013	0.013	0.000	0.000	0.000	0.000
204	A	254	PHE	0	0.066	0.013	52.155	0.062	0.062	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.837	-0.899	55.030	5.597	5.597	0.000	0.000	0.000	0.000
206	A	256	TYR	0	0.060	0.044	50.014	0.018	0.018	0.000	0.000	0.000	0.000
207	A	257	ILE	0	0.025	-0.001	50.318	0.038	0.038	0.000	0.000	0.000	0.000
208	A	258	ARG	1	0.870	0.941	53.251	-5.425	-5.425	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.945	-0.974	56.401	5.609	5.609	0.000	0.000	0.000	0.000
210	A	260	HIS	0	-0.026	-0.019	52.795	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	261	ASN	0	-0.037	0.023	54.022	0.071	0.071	0.000	0.000	0.000	0.000
212	A	262	PRO	0	0.031	0.024	49.613	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	263	LYS	1	0.809	0.866	50.223	-6.251	-6.251	0.000	0.000	0.000	0.000
214	A	264	THR	0	0.004	-0.003	44.806	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	265	LEU	0	-0.044	-0.018	46.950	0.000	0.000	0.000	0.000	0.000	0.000
216	A	266	LEU	0	0.022	0.016	40.785	0.030	0.030	0.000	0.000	0.000	0.000
217	A	267	VAL	0	0.019	0.007	43.524	0.030	0.030	0.000	0.000	0.000	0.000
218	A	268	VAL	0	0.027	0.004	38.618	0.112	0.112	0.000	0.000	0.000	0.000
219	A	269	ASP	-1	-0.809	-0.932	41.357	7.113	7.113	0.000	0.000	0.000	0.000
220	A	270	ARG	1	0.921	0.924	38.908	-7.854	-7.854	0.000	0.000	0.000	0.000
221	A	271	ASP	-1	-0.746	-0.842	40.517	7.328	7.328	0.000	0.000	0.000	0.000
222	A	272	LYS	1	0.867	0.950	40.595	-7.742	-7.742	0.000	0.000	0.000	0.000
223	A	273	VAL	0	-0.034	-0.007	36.318	0.101	0.101	0.000	0.000	0.000	0.000
224	A	274	VAL	0	-0.055	-0.029	38.078	0.194	0.194	0.000	0.000	0.000	0.000
225	A	275	THR	0	-0.004	0.007	40.626	-0.097	-0.097	0.000	0.000	0.000	0.000
226	A	276	LYS	1	0.855	0.924	42.702	-7.262	-7.262	0.000	0.000	0.000	0.000
227	A	277	GLY	0	-0.015	-0.004	44.100	0.028	0.028	0.000	0.000	0.000	0.000
228	A	278	GLU	-1	-0.799	-0.888	42.700	7.359	7.359	0.000	0.000	0.000	0.000
229	A	279	THR	0	-0.044	-0.026	44.470	-0.070	-0.070	0.000	0.000	0.000	0.000
230	A	280	ASN	0	0.001	-0.010	46.158	0.101	0.101	0.000	0.000	0.000	0.000
231	A	281	ILE	0	0.051	0.031	46.690	-0.183	-0.183	0.000	0.000	0.000	0.000
232	A	282	ARG	1	0.887	0.953	48.597	-6.323	-6.323	0.000	0.000	0.000	0.000
233	A	283	GLN	0	-0.035	-0.011	50.305	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	284	THR	0	-0.010	-0.011	52.446	-0.101	-0.101	0.000	0.000	0.000	0.000
235	A	285	PHE	0	0.058	0.018	48.783	-0.084	-0.084	0.000	0.000	0.000	0.000
236	A	286	GLU	-1	-0.824	-0.881	51.756	6.125	6.125	0.000	0.000	0.000	0.000
237	A	287	ASN	0	0.042	0.011	54.570	-0.162	-0.162	0.000	0.000	0.000	0.000
238	A	288	ASP	-1	-0.865	-0.946	57.611	5.301	5.301	0.000	0.000	0.000	0.000
239	A	289	LEU	0	-0.019	-0.005	57.855	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	290	VAL	0	0.031	0.015	52.613	0.031	0.031	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.786	0.891	55.552	-5.743	-5.743	0.000	0.000	0.000	0.000
242	A	292	ALA	0	-0.020	-0.015	57.823	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	293	THR	0	-0.011	-0.002	53.374	-0.074	-0.074	0.000	0.000	0.000	0.000
244	A	294	THR	0	-0.041	-0.054	54.013	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	295	ALA	0	0.034	0.029	50.041	0.005	0.005	0.000	0.000	0.000	0.000
246	A	296	TYR	0	-0.005	0.007	51.738	0.058	0.058	0.000	0.000	0.000	0.000
247	A	297	LYS	1	0.825	0.913	53.918	-5.419	-5.419	0.000	0.000	0.000	0.000
248	A	298	ASN	0	-0.007	-0.001	52.475	-0.160	-0.160	0.000	0.000	0.000	0.000
249	A	299	GLY	0	-0.017	0.014	51.821	0.056	0.056	0.000	0.000	0.000	0.000
250	A	300	HIS	0	-0.047	-0.029	48.164	0.096	0.096	0.000	0.000	0.000	0.000
251	A	301	ILE	0	0.001	0.001	47.511	0.076	0.076	0.000	0.000	0.000	0.000
252	A	302	ALA	0	0.022	0.015	42.690	0.010	0.010	0.000	0.000	0.000	0.000
253	A	303	TYR	0	-0.076	-0.068	43.573	0.070	0.070	0.000	0.000	0.000	0.000
254	A	304	LEU	0	0.026	0.009	38.293	0.026	0.026	0.000	0.000	0.000	0.000
255	A	305	ASP	-1	-0.767	-0.882	34.181	9.174	9.174	0.000	0.000	0.000	0.000
256	A	306	VAL	0	-0.033	-0.009	35.707	0.238	0.238	0.000	0.000	0.000	0.000
257	A	307	ASN	0	0.008	-0.023	30.865	0.343	0.343	0.000	0.000	0.000	0.000
258	A	308	ALA	0	-0.023	-0.005	31.037	0.270	0.270	0.000	0.000	0.000	0.000
259	A	309	TRP	0	-0.007	-0.010	31.242	0.299	0.299	0.000	0.000	0.000	0.000
260	A	310	TYR	0	-0.017	-0.009	33.594	0.012	0.012	0.000	0.000	0.000	0.000
261	A	311	ILE	0	-0.040	-0.001	30.476	0.125	0.125	0.000	0.000	0.000	0.000
262	A	312	ALA	0	-0.007	-0.006	27.863	0.322	0.322	0.000	0.000	0.000	0.000
263	A	313	ILE	0	0.009	-0.007	27.048	0.292	0.292	0.000	0.000	0.000	0.000
264	A	314	SER	0	0.072	0.035	23.268	0.463	0.463	0.000	0.000	0.000	0.000
265	A	315	GLY	0	0.038	0.035	23.328	0.637	0.637	0.000	0.000	0.000	0.000
266	A	316	VAL	0	-0.023	0.010	20.938	-0.373	-0.373	0.000	0.000	0.000	0.000
267	A	317	LYS	1	0.809	0.881	24.221	-12.769	-12.769	0.000	0.000	0.000	0.000
268	A	318	ALA	0	0.002	0.005	27.270	-0.480	-0.480	0.000	0.000	0.000	0.000
269	A	319	THR	0	0.016	-0.016	26.292	-0.471	-0.471	0.000	0.000	0.000	0.000
270	A	320	GLU	-1	-0.766	-0.857	26.553	11.647	11.647	0.000	0.000	0.000	0.000
271	A	321	GLN	0	-0.042	-0.025	29.833	-0.242	-0.242	0.000	0.000	0.000	0.000
272	A	322	MET	0	-0.055	-0.016	31.119	-0.231	-0.231	0.000	0.000	0.000	0.000
273	A	323	VAL	0	0.033	0.007	31.036	-0.340	-0.340	0.000	0.000	0.000	0.000
274	A	324	ALA	0	-0.034	-0.015	33.723	-0.291	-0.291	0.000	0.000	0.000	0.000
275	A	325	ASP	-1	-0.778	-0.885	35.975	8.347	8.347	0.000	0.000	0.000	0.000
276	A	326	MET	0	-0.031	-0.013	36.366	-0.290	-0.290	0.000	0.000	0.000	0.000
277	A	327	LYS	1	0.838	0.931	35.326	-9.000	-9.000	0.000	0.000	0.000	0.000
278	A	328	ALA	0	-0.044	0.001	39.600	-0.182	-0.182	0.000	0.000	0.000	0.000
279	A	329	SER	0	-0.045	-0.016	41.777	-0.238	-0.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLU)