FMO DATABASE

FMODB ID: MVY5Z

Calculation Name: 1JLN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JLN

Chain ID: A

ChEMBL ID:

UniProt ID: Q62132

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	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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4509967.537426
FMO2-HF: Nuclear repulsion	4390021.624983
FMO2-HF: Total energy	-119945.912444
FMO2-MP2: Total energy	-120290.371336

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:252:GLY)

Summations of interaction energy for fragment #1(A:252:GLY)

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.
-7.319	-6.754	19.181	-10.51	-9.233	-0.061

Interaction energy analysis for fragmet #1(A:252:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.035

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	254	PRO	0	0.003	0.000	3.817	-0.569	1.907	-0.015	-1.450	-1.010	0.009
4	A	255	ARG	1	0.926	0.967	7.052	1.132	1.132	0.000	0.000	0.000	0.000
5	A	256	GLU	-1	-0.788	-0.904	2.735	-2.189	0.373	1.069	-1.944	-1.687	-0.017
6	A	257	LYS	1	0.953	0.984	5.380	-0.047	-0.030	-0.001	0.000	-0.016	0.000
7	A	258	VAL	0	-0.021	-0.019	8.281	0.004	0.004	0.000	0.000	0.000	0.000
8	A	259	ALA	0	0.024	0.010	5.211	0.058	0.058	0.000	0.000	0.000	0.000
9	A	260	MET	0	0.032	0.016	4.602	-0.137	-0.047	-0.001	-0.006	-0.082	0.000
10	A	261	GLU	-1	-0.907	-0.960	6.973	0.199	0.199	0.000	0.000	0.000	0.000
11	A	262	TYR	0	0.007	0.008	10.071	0.012	0.012	0.000	0.000	0.000	0.000
12	A	263	LEU	0	-0.043	-0.021	5.778	0.040	0.040	0.000	0.000	0.000	0.000
13	A	264	GLN	0	-0.053	-0.042	9.804	0.066	0.066	0.000	0.000	0.000	0.000
14	A	265	SER	0	-0.008	0.000	12.166	0.052	0.052	0.000	0.000	0.000	0.000
15	A	266	ALA	0	-0.054	-0.014	13.960	0.004	0.004	0.000	0.000	0.000	0.000
16	A	267	SER	0	-0.059	-0.069	15.681	0.026	0.026	0.000	0.000	0.000	0.000
17	A	268	ARG	1	0.922	0.950	18.728	0.144	0.144	0.000	0.000	0.000	0.000
18	A	269	VAL	0	0.008	0.008	21.566	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	270	LEU	0	-0.080	-0.026	23.949	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	271	THR	0	0.063	0.022	26.551	0.008	0.008	0.000	0.000	0.000	0.000
21	A	272	ARG	1	0.888	0.912	29.777	0.027	0.027	0.000	0.000	0.000	0.000
22	A	273	SER	0	-0.018	-0.015	31.680	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	274	GLN	0	0.046	0.025	28.943	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	275	LEU	0	-0.019	0.002	26.065	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	276	ARG	1	0.929	0.956	28.696	0.051	0.051	0.000	0.000	0.000	0.000
26	A	277	ASP	-1	-0.885	-0.942	31.293	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	278	VAL	0	-0.052	-0.034	24.782	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	279	VAL	0	-0.040	-0.028	26.841	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	280	ALA	0	-0.031	0.000	28.512	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	281	SER	0	-0.023	-0.005	28.539	0.001	0.001	0.000	0.000	0.000	0.000
31	A	282	SER	0	0.031	0.039	26.500	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	283	HIS	0	-0.067	-0.050	26.291	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	284	LEU	0	0.019	-0.007	24.610	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	285	LEU	0	0.000	0.010	21.558	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	286	GLN	0	0.033	0.020	20.116	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	287	SER	0	0.044	0.007	19.245	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	288	GLU	-1	-0.821	-0.870	17.881	-0.281	-0.281	0.000	0.000	0.000	0.000
38	A	289	PHE	0	-0.027	-0.028	14.330	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	290	MET	0	-0.078	-0.043	14.319	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	291	GLU	-1	-0.969	-0.971	14.053	-0.484	-0.484	0.000	0.000	0.000	0.000
41	A	292	ILE	0	-0.046	-0.006	9.973	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	293	PRO	0	-0.003	0.009	6.634	-0.191	-0.191	0.000	0.000	0.000	0.000
43	A	294	MET	0	-0.026	-0.003	7.030	0.118	0.118	0.000	0.000	0.000	0.000
44	A	295	ASN	0	-0.005	-0.009	1.943	-2.543	-5.072	7.788	-2.563	-2.696	-0.023
45	A	296	PHE	0	0.001	-0.004	3.060	0.639	1.770	0.373	-0.485	-1.019	-0.002
46	A	297	VAL	0	0.027	0.030	1.858	-5.868	-9.835	9.955	-3.805	-2.183	-0.027
47	A	298	ASP	-1	-0.827	-0.922	3.759	-1.267	-1.174	0.000	-0.001	-0.092	0.000
48	A	299	PRO	0	-0.047	-0.049	5.668	0.738	0.738	0.000	0.000	0.000	0.000
49	A	300	LYS	1	0.886	0.959	7.429	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	301	GLU	-1	-0.934	-0.958	3.644	5.267	5.812	0.011	-0.206	-0.349	-0.001
51	A	302	ILE	0	-0.033	-0.021	8.197	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	303	ASP	-1	-0.904	-0.951	10.599	0.265	0.265	0.000	0.000	0.000	0.000
53	A	304	ILE	0	-0.002	0.019	14.324	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	305	PRO	0	0.061	0.008	16.552	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	306	ARG	1	0.981	0.975	18.563	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	307	HIS	0	0.119	0.077	11.564	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	308	GLY	0	0.016	0.021	15.603	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	309	THR	0	-0.119	-0.079	16.502	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	310	LYS	1	0.817	0.889	18.125	-0.155	-0.155	0.000	0.000	0.000	0.000
60	A	311	ASN	0	0.051	0.077	13.542	0.045	0.045	0.000	0.000	0.000	0.000
61	A	312	ARG	1	0.772	0.861	16.136	0.045	0.045	0.000	0.000	0.000	0.000
62	A	313	TYR	0	-0.033	-0.029	14.186	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	314	LYS	1	0.888	0.932	13.361	0.091	0.091	0.000	0.000	0.000	0.000
64	A	315	THR	0	0.030	0.021	9.720	0.104	0.104	0.000	0.000	0.000	0.000
65	A	316	ILE	0	0.000	0.025	8.597	-0.194	-0.194	0.000	0.000	0.000	0.000
66	A	317	LEU	0	-0.019	-0.005	7.638	0.160	0.160	0.000	0.000	0.000	0.000
67	A	318	PRO	0	-0.017	0.004	7.981	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	319	ASN	0	0.084	0.040	3.756	-0.960	-0.813	0.002	-0.050	-0.099	0.000
69	A	320	PRO	0	0.016	-0.006	6.300	-0.509	-0.509	0.000	0.000	0.000	0.000
70	A	321	LEU	0	0.000	0.002	7.229	-0.341	-0.341	0.000	0.000	0.000	0.000
71	A	322	SER	0	0.022	0.018	9.716	-0.178	-0.178	0.000	0.000	0.000	0.000
72	A	323	ARG	1	0.926	0.979	11.340	-0.912	-0.912	0.000	0.000	0.000	0.000
73	A	324	VAL	0	0.007	0.010	12.745	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	325	CYS	0	-0.080	-0.033	16.162	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	326	LEU	0	-0.003	0.016	18.354	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	327	ARG	1	0.951	0.961	20.133	-0.321	-0.321	0.000	0.000	0.000	0.000
77	A	328	PRO	0	0.000	0.021	24.839	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	329	LYS	1	0.965	0.944	27.728	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	330	ASN	0	0.013	0.000	29.947	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	331	ILE	0	0.001	0.018	27.178	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	332	THR	0	0.065	0.017	27.081	0.009	0.009	0.000	0.000	0.000	0.000
82	A	333	ASP	-1	-0.886	-0.948	24.911	0.145	0.145	0.000	0.000	0.000	0.000
83	A	334	SER	0	0.042	0.065	21.053	0.013	0.013	0.000	0.000	0.000	0.000
84	A	335	LEU	0	0.041	0.018	18.993	0.028	0.028	0.000	0.000	0.000	0.000
85	A	336	SER	0	-0.034	-0.024	21.282	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	337	THR	0	-0.104	-0.060	20.285	0.007	0.007	0.000	0.000	0.000	0.000
87	A	338	TYR	0	-0.057	-0.067	13.105	0.068	0.068	0.000	0.000	0.000	0.000
88	A	339	ILE	0	0.059	0.014	16.657	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	340	ASN	0	-0.054	-0.026	12.393	0.088	0.088	0.000	0.000	0.000	0.000
90	A	341	ALA	0	0.029	0.015	14.136	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	342	ASN	0	0.002	0.014	9.607	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	343	TYR	0	-0.052	-0.043	13.215	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	344	ILE	0	-0.039	-0.026	12.591	0.056	0.056	0.000	0.000	0.000	0.000
94	A	345	ARG	1	0.831	0.894	11.397	-0.374	-0.374	0.000	0.000	0.000	0.000
95	A	346	GLY	0	-0.010	-0.022	16.273	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	347	TYR	0	-0.028	-0.066	18.937	0.010	0.010	0.000	0.000	0.000	0.000
97	A	348	SER	0	-0.004	0.000	20.976	0.012	0.012	0.000	0.000	0.000	0.000
98	A	349	GLY	0	-0.005	0.005	17.544	0.017	0.017	0.000	0.000	0.000	0.000
99	A	350	LYS	1	0.930	0.979	18.527	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	351	GLU	-1	-0.889	-0.962	16.915	0.422	0.422	0.000	0.000	0.000	0.000
101	A	352	LYS	1	0.883	0.945	17.724	-0.386	-0.386	0.000	0.000	0.000	0.000
102	A	353	ALA	0	0.033	0.044	18.965	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	354	PHE	0	0.030	-0.001	17.895	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	355	ILE	0	0.002	0.003	16.851	0.049	0.049	0.000	0.000	0.000	0.000
105	A	356	ALA	0	-0.022	0.021	13.927	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	357	THR	0	-0.025	-0.063	15.088	0.049	0.049	0.000	0.000	0.000	0.000
107	A	358	GLN	0	0.013	0.020	15.826	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	359	GLY	0	0.039	0.006	17.421	0.022	0.022	0.000	0.000	0.000	0.000
109	A	360	PRO	0	-0.004	0.001	20.819	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	361	MET	0	0.049	0.033	20.192	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	362	ILE	0	0.038	0.017	23.598	0.013	0.013	0.000	0.000	0.000	0.000
112	A	363	ASN	0	-0.038	-0.034	22.304	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	364	THR	0	0.040	0.022	20.191	0.006	0.006	0.000	0.000	0.000	0.000
114	A	365	VAL	0	-0.018	0.012	23.427	0.011	0.011	0.000	0.000	0.000	0.000
115	A	366	ASN	0	0.048	-0.003	26.213	0.000	0.000	0.000	0.000	0.000	0.000
116	A	367	ASP	-1	-0.822	-0.887	21.909	0.140	0.140	0.000	0.000	0.000	0.000
117	A	368	PHE	0	0.024	0.001	21.870	0.017	0.017	0.000	0.000	0.000	0.000
118	A	369	TRP	0	0.030	0.003	23.582	0.008	0.008	0.000	0.000	0.000	0.000
119	A	370	GLN	0	-0.049	-0.020	24.707	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	371	MET	0	-0.028	-0.002	19.514	0.024	0.024	0.000	0.000	0.000	0.000
121	A	372	VAL	0	0.029	0.006	23.448	0.006	0.006	0.000	0.000	0.000	0.000
122	A	373	TRP	0	0.014	0.000	25.662	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	374	GLN	0	-0.106	-0.059	21.897	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	375	GLU	-1	-0.842	-0.923	21.531	0.279	0.279	0.000	0.000	0.000	0.000
125	A	376	ASP	-1	-0.773	-0.901	24.771	0.104	0.104	0.000	0.000	0.000	0.000
126	A	377	SER	0	-0.034	-0.005	23.762	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	378	PRO	0	-0.004	0.010	26.288	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	379	VAL	0	0.023	0.008	26.734	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	380	ILE	0	-0.032	-0.002	24.618	0.010	0.010	0.000	0.000	0.000	0.000
130	A	381	VAL	0	0.021	0.009	23.718	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	382	MET	0	-0.045	-0.013	23.572	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	383	ILE	0	-0.002	-0.005	21.932	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	384	THR	0	0.010	-0.021	23.302	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	385	LYS	1	0.934	1.018	25.449	0.102	0.102	0.000	0.000	0.000	0.000
135	A	386	LEU	0	0.041	0.015	26.820	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	387	LYS	1	0.962	0.975	27.469	0.073	0.073	0.000	0.000	0.000	0.000
137	A	388	GLU	-1	-0.757	-0.862	25.552	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	389	LYS	1	0.943	0.980	27.529	0.109	0.109	0.000	0.000	0.000	0.000
139	A	390	ASN	0	-0.034	-0.048	26.042	0.014	0.014	0.000	0.000	0.000	0.000
140	A	391	GLU	-1	-0.848	-0.929	25.195	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	392	LYS	1	0.884	0.965	22.012	0.159	0.159	0.000	0.000	0.000	0.000
142	A	393	CYS	0	-0.009	0.012	22.466	0.000	0.000	0.000	0.000	0.000	0.000
143	A	394	VAL	0	0.013	0.032	24.610	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	395	LEU	0	0.010	0.002	27.223	0.002	0.002	0.000	0.000	0.000	0.000
145	A	396	TYR	0	-0.017	-0.045	25.579	0.006	0.006	0.000	0.000	0.000	0.000
146	A	397	TRP	0	0.012	0.011	28.623	0.009	0.009	0.000	0.000	0.000	0.000
147	A	398	PRO	0	-0.053	-0.003	32.100	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	399	GLU	-1	-0.847	-0.928	35.885	0.002	0.002	0.000	0.000	0.000	0.000
149	A	400	LYS	1	0.943	0.964	38.707	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	401	ARG	1	0.881	0.929	38.709	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	402	GLY	0	0.026	0.022	36.125	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	403	ILE	0	-0.020	0.005	35.720	0.004	0.004	0.000	0.000	0.000	0.000
153	A	404	TYR	0	0.055	0.015	30.339	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	405	GLY	0	0.004	0.012	31.174	0.009	0.009	0.000	0.000	0.000	0.000
155	A	406	LYS	1	0.855	0.930	29.849	-0.131	-0.131	0.000	0.000	0.000	0.000
156	A	407	VAL	0	0.016	0.012	29.929	0.001	0.001	0.000	0.000	0.000	0.000
157	A	408	GLU	-1	-0.879	-0.931	33.028	0.041	0.041	0.000	0.000	0.000	0.000
158	A	409	VAL	0	0.027	0.019	32.949	0.003	0.003	0.000	0.000	0.000	0.000
159	A	410	LEU	0	-0.042	-0.051	35.115	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	411	VAL	0	0.012	0.014	35.948	0.002	0.002	0.000	0.000	0.000	0.000
161	A	412	THR	0	-0.056	-0.042	38.260	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	413	GLY	0	0.020	0.017	39.431	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	414	VAL	0	-0.046	-0.028	38.152	0.001	0.001	0.000	0.000	0.000	0.000
164	A	415	THR	0	0.000	0.016	37.905	0.001	0.001	0.000	0.000	0.000	0.000
165	A	416	GLU	-1	-0.842	-0.937	37.871	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	417	CYS	0	-0.061	-0.034	36.045	0.004	0.004	0.000	0.000	0.000	0.000
167	A	418	ASP	-1	-0.750	-0.866	35.123	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	419	ASN	0	-0.092	-0.039	32.496	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	420	TYR	0	-0.062	-0.095	31.246	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	421	THR	0	-0.030	0.006	33.161	0.001	0.001	0.000	0.000	0.000	0.000
171	A	422	ILE	0	-0.007	-0.004	33.212	0.002	0.002	0.000	0.000	0.000	0.000
172	A	423	ARG	1	0.951	0.974	33.721	0.003	0.003	0.000	0.000	0.000	0.000
173	A	424	ASN	0	-0.024	-0.002	34.139	0.001	0.001	0.000	0.000	0.000	0.000
174	A	425	LEU	0	-0.020	-0.020	31.357	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	426	VAL	0	0.000	0.004	35.320	0.003	0.003	0.000	0.000	0.000	0.000
176	A	427	LEU	0	0.002	0.002	30.048	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	428	LYS	1	0.923	0.958	34.677	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	429	GLN	0	-0.021	-0.003	31.225	0.000	0.000	0.000	0.000	0.000	0.000
179	A	430	GLY	0	-0.034	-0.013	36.422	0.003	0.003	0.000	0.000	0.000	0.000
180	A	431	SER	0	-0.035	-0.024	39.893	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	432	HIS	0	0.009	0.017	36.542	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	433	THR	0	0.004	-0.015	37.212	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	434	GLN	0	0.025	0.026	29.945	0.001	0.001	0.000	0.000	0.000	0.000
184	A	435	HIS	0	0.017	0.019	34.418	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	436	VAL	0	0.012	0.006	29.108	0.006	0.006	0.000	0.000	0.000	0.000
186	A	437	LYS	1	0.880	0.969	31.139	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	438	HIS	0	-0.030	-0.022	27.917	0.002	0.002	0.000	0.000	0.000	0.000
188	A	439	TYR	0	-0.006	-0.022	28.482	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	440	TRP	0	-0.068	-0.059	28.370	0.000	0.000	0.000	0.000	0.000	0.000
190	A	441	TYR	0	0.046	0.021	27.293	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	442	THR	0	-0.030	-0.030	28.258	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	443	SER	0	-0.006	-0.004	30.610	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	444	TRP	0	-0.016	0.000	22.484	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	445	PRO	0	-0.030	-0.017	28.116	0.001	0.001	0.000	0.000	0.000	0.000
195	A	446	ASP	-1	-0.886	-0.957	27.119	-0.120	-0.120	0.000	0.000	0.000	0.000
196	A	447	HIS	0	-0.072	-0.040	26.447	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	448	LYS	1	0.899	0.955	26.088	0.112	0.112	0.000	0.000	0.000	0.000
198	A	449	THR	0	0.001	0.013	23.355	0.000	0.000	0.000	0.000	0.000	0.000
199	A	450	PRO	0	-0.007	-0.018	25.947	0.007	0.007	0.000	0.000	0.000	0.000
200	A	451	ASP	-1	-0.840	-0.902	28.931	-0.111	-0.111	0.000	0.000	0.000	0.000
201	A	452	SER	0	0.018	0.004	31.859	0.002	0.002	0.000	0.000	0.000	0.000
202	A	453	ALA	0	0.021	0.010	28.523	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	454	GLN	0	-0.050	-0.038	29.969	0.009	0.009	0.000	0.000	0.000	0.000
204	A	455	PRO	0	0.024	0.011	31.117	0.005	0.005	0.000	0.000	0.000	0.000
205	A	456	LEU	0	-0.007	0.002	24.145	0.004	0.004	0.000	0.000	0.000	0.000
206	A	457	LEU	0	0.003	-0.010	27.820	0.008	0.008	0.000	0.000	0.000	0.000
207	A	458	GLN	0	0.001	0.015	29.919	0.008	0.008	0.000	0.000	0.000	0.000
208	A	459	LEU	0	0.025	0.019	26.796	0.005	0.005	0.000	0.000	0.000	0.000
209	A	460	MET	0	-0.051	-0.024	26.121	0.005	0.005	0.000	0.000	0.000	0.000
210	A	461	LEU	0	-0.011	-0.011	28.251	0.008	0.008	0.000	0.000	0.000	0.000
211	A	462	ASP	-1	-0.796	-0.854	31.474	0.000	0.000	0.000	0.000	0.000	0.000
212	A	463	VAL	0	-0.055	-0.035	26.017	0.007	0.007	0.000	0.000	0.000	0.000
213	A	464	GLU	-1	-0.848	-0.911	26.300	0.043	0.043	0.000	0.000	0.000	0.000
214	A	465	GLU	-1	-0.915	-0.952	29.610	0.021	0.021	0.000	0.000	0.000	0.000
215	A	466	ASP	-1	-0.813	-0.885	30.246	0.032	0.032	0.000	0.000	0.000	0.000
216	A	467	ARG	1	0.792	0.875	23.497	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	468	LEU	0	-0.020	-0.004	29.458	0.008	0.008	0.000	0.000	0.000	0.000
218	A	469	ALA	0	-0.008	0.019	32.218	0.003	0.003	0.000	0.000	0.000	0.000
219	A	470	SER	0	-0.103	-0.076	30.088	0.002	0.002	0.000	0.000	0.000	0.000
220	A	471	GLU	-1	-0.929	-0.959	30.306	0.082	0.082	0.000	0.000	0.000	0.000
221	A	472	GLY	0	-0.058	-0.030	29.829	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	473	ARG	1	0.779	0.895	29.218	-0.080	-0.080	0.000	0.000	0.000	0.000
223	A	474	GLY	0	0.006	0.009	25.247	0.009	0.009	0.000	0.000	0.000	0.000
224	A	475	PRO	0	-0.077	-0.027	20.716	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	476	VAL	0	0.042	0.025	22.735	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	477	VAL	0	-0.033	-0.017	20.855	0.008	0.008	0.000	0.000	0.000	0.000
227	A	478	VAL	0	0.005	0.006	19.260	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	479	HIS	0	0.034	0.025	18.991	0.018	0.018	0.000	0.000	0.000	0.000
229	A	480	CYM	-1	-0.832	-0.813	18.604	-0.158	-0.158	0.000	0.000	0.000	0.000
230	A	481	SER	0	-0.034	-0.032	19.594	0.008	0.008	0.000	0.000	0.000	0.000
231	A	482	ALA	0	0.019	-0.016	14.284	0.023	0.023	0.000	0.000	0.000	0.000
232	A	483	GLY	0	0.048	0.011	14.434	0.008	0.008	0.000	0.000	0.000	0.000
233	A	484	ILE	0	0.023	0.009	10.854	0.044	0.044	0.000	0.000	0.000	0.000
234	A	485	GLY	0	0.014	0.024	14.055	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	486	ARG	1	0.869	0.927	16.581	0.161	0.161	0.000	0.000	0.000	0.000
236	A	487	THR	0	0.048	-0.049	16.190	0.026	0.026	0.000	0.000	0.000	0.000
237	A	488	GLY	0	0.053	0.019	15.329	0.028	0.028	0.000	0.000	0.000	0.000
238	A	489	CYS	0	-0.060	-0.025	16.125	0.009	0.009	0.000	0.000	0.000	0.000
239	A	490	PHE	0	0.026	0.017	19.330	0.012	0.012	0.000	0.000	0.000	0.000
240	A	491	ILE	0	0.034	0.021	16.760	0.012	0.012	0.000	0.000	0.000	0.000
241	A	492	ALA	0	0.031	0.017	17.103	0.014	0.014	0.000	0.000	0.000	0.000
242	A	493	THR	0	-0.030	-0.028	18.792	0.006	0.006	0.000	0.000	0.000	0.000
243	A	494	SER	0	0.006	-0.014	22.148	0.011	0.011	0.000	0.000	0.000	0.000
244	A	495	ILE	0	-0.045	-0.015	17.780	0.012	0.012	0.000	0.000	0.000	0.000
245	A	496	GLY	0	0.017	0.000	21.836	0.005	0.005	0.000	0.000	0.000	0.000
246	A	497	CYS	0	-0.035	-0.024	23.110	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	498	GLN	0	-0.032	-0.009	25.013	0.005	0.005	0.000	0.000	0.000	0.000
248	A	499	GLN	0	0.005	0.001	22.910	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	500	LEU	0	-0.027	-0.007	26.045	0.000	0.000	0.000	0.000	0.000	0.000
250	A	501	LYS	1	0.896	0.948	28.660	0.006	0.006	0.000	0.000	0.000	0.000
251	A	502	GLU	-1	-0.905	-0.950	28.890	0.039	0.039	0.000	0.000	0.000	0.000
252	A	503	GLU	-1	-0.824	-0.870	25.829	0.013	0.013	0.000	0.000	0.000	0.000
253	A	504	GLY	0	-0.030	0.005	30.175	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	505	VAL	0	-0.043	-0.028	26.413	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	506	VAL	0	-0.003	-0.012	22.727	0.005	0.005	0.000	0.000	0.000	0.000
256	A	507	ASP	-1	-0.736	-0.830	19.763	-0.116	-0.116	0.000	0.000	0.000	0.000
257	A	508	ALA	0	0.008	-0.011	19.441	0.001	0.001	0.000	0.000	0.000	0.000
258	A	509	LEU	0	0.022	0.027	15.205	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	510	SER	0	0.060	0.035	15.070	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	511	ILE	0	-0.015	-0.003	14.725	0.013	0.013	0.000	0.000	0.000	0.000
261	A	512	VAL	0	-0.017	-0.023	12.700	0.018	0.018	0.000	0.000	0.000	0.000
262	A	513	CYS	0	-0.040	0.001	10.757	-0.098	-0.098	0.000	0.000	0.000	0.000
263	A	514	GLN	0	0.058	0.033	9.854	0.110	0.110	0.000	0.000	0.000	0.000
264	A	515	LEU	0	0.014	0.004	10.797	0.094	0.094	0.000	0.000	0.000	0.000
265	A	516	ARG	1	0.770	0.878	7.019	0.978	0.978	0.000	0.000	0.000	0.000
266	A	517	VAL	0	-0.020	0.004	6.265	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	518	ASP	-1	-0.813	-0.880	6.956	0.921	0.921	0.000	0.000	0.000	0.000
268	A	519	ARG	1	0.773	0.864	8.059	0.144	0.144	0.000	0.000	0.000	0.000
269	A	520	GLY	0	0.044	0.016	5.771	-0.255	-0.255	0.000	0.000	0.000	0.000
270	A	521	GLY	0	0.006	-0.021	6.381	0.190	0.190	0.000	0.000	0.000	0.000
271	A	522	MET	0	-0.091	-0.017	9.266	0.120	0.120	0.000	0.000	0.000	0.000
272	A	523	VAL	0	-0.031	-0.001	11.763	-0.048	-0.048	0.000	0.000	0.000	0.000
273	A	524	GLN	0	0.089	0.025	11.731	-0.113	-0.113	0.000	0.000	0.000	0.000
274	A	525	THR	0	-0.016	-0.004	14.194	-0.054	-0.054	0.000	0.000	0.000	0.000
275	A	526	SER	0	0.093	0.042	17.132	0.008	0.008	0.000	0.000	0.000	0.000
276	A	527	GLU	-1	-0.859	-0.933	19.058	-0.291	-0.291	0.000	0.000	0.000	0.000
277	A	528	GLN	0	-0.012	-0.016	17.264	0.007	0.007	0.000	0.000	0.000	0.000
278	A	529	TYR	0	-0.010	-0.047	16.632	0.027	0.027	0.000	0.000	0.000	0.000
279	A	530	GLU	-1	-0.900	-0.948	19.237	-0.196	-0.196	0.000	0.000	0.000	0.000
280	A	531	PHE	0	-0.012	-0.015	22.731	0.027	0.027	0.000	0.000	0.000	0.000
281	A	532	VAL	0	0.023	0.017	19.105	0.020	0.020	0.000	0.000	0.000	0.000
282	A	533	HIS	1	0.881	0.937	20.053	0.219	0.219	0.000	0.000	0.000	0.000
283	A	534	HIS	0	0.050	0.024	24.383	0.024	0.024	0.000	0.000	0.000	0.000
284	A	535	ALA	0	-0.029	-0.019	25.223	0.014	0.014	0.000	0.000	0.000	0.000
285	A	536	LEU	0	0.011	0.001	22.567	0.012	0.012	0.000	0.000	0.000	0.000
286	A	537	CYS	0	-0.015	0.006	26.962	0.011	0.011	0.000	0.000	0.000	0.000
287	A	538	LEU	0	-0.043	0.000	29.970	0.008	0.008	0.000	0.000	0.000	0.000
288	A	539	PHE	0	0.022	0.019	29.416	0.008	0.008	0.000	0.000	0.000	0.000
289	A	540	GLU	-1	-0.808	-0.904	30.722	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	541	SER	0	-0.077	-0.059	32.409	0.006	0.006	0.000	0.000	0.000	0.000
291	A	542	ARG	1	0.928	0.960	33.799	0.044	0.044	0.000	0.000	0.000	0.000
292	A	543	LEU	0	-0.061	-0.004	31.940	0.006	0.006	0.000	0.000	0.000	0.000
293	A	544	SER	0	0.018	0.013	36.419	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	545	PRO	0	-0.014	-0.032	38.328	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	546	GLU	-1	-0.867	-0.939	35.086	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	547	THR	0	-0.067	-0.026	39.349	0.001	0.001	0.000	0.000	0.000	0.000
297	A	548	VAL	0	0.009	0.016	42.089	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:252:GLY)