FMO DATABASE

FMODB ID: 3JMNL

Calculation Name: 2FJI-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FJI

Chain ID: 1

ChEMBL ID:

UniProt ID: P32844

Base Structure: X-ray

Registration Date: 2023-09-23

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	399
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6711288.608589
FMO2-HF: Nuclear repulsion	6548040.412704
FMO2-HF: Total energy	-163248.195885
FMO2-MP2: Total energy	-163721.120697

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(1:407:GLY)

Summations of interaction energy for fragment #1(1:407: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.
0.39	2.172	-0.011	-1.069	-0.702	0.006

Interaction energy analysis for fragmet #1(1:407:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.025

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	1	409	HIS	0	0.012	0.002	3.796	-1.219	0.563	-0.011	-1.069	-0.702	0.006
4	1	410	MET	0	-0.008	-0.004	5.854	0.494	0.494	0.000	0.000	0.000	0.000
5	1	411	GLY	0	0.022	0.026	8.396	0.016	0.016	0.000	0.000	0.000	0.000
6	1	412	ASP	-1	-0.860	-0.942	11.956	-0.450	-0.450	0.000	0.000	0.000	0.000
7	1	413	LYS	1	0.908	0.951	14.106	0.266	0.266	0.000	0.000	0.000	0.000
8	1	414	GLU	-1	-0.876	-0.970	11.332	-0.534	-0.534	0.000	0.000	0.000	0.000
9	1	415	LYS	1	0.959	0.995	8.674	0.864	0.864	0.000	0.000	0.000	0.000
10	1	416	GLU	-1	-0.903	-0.963	11.630	-0.001	-0.001	0.000	0.000	0.000	0.000
11	1	417	THR	0	0.010	-0.002	14.749	0.047	0.047	0.000	0.000	0.000	0.000
12	1	418	LEU	0	0.049	0.042	8.516	0.043	0.043	0.000	0.000	0.000	0.000
13	1	419	PHE	0	-0.013	-0.025	11.187	0.071	0.071	0.000	0.000	0.000	0.000
14	1	420	LYS	1	0.825	0.936	14.813	0.053	0.053	0.000	0.000	0.000	0.000
15	1	421	ASP	-1	-0.865	-0.938	15.529	0.067	0.067	0.000	0.000	0.000	0.000
16	1	422	TYR	0	-0.049	-0.016	13.935	0.042	0.042	0.000	0.000	0.000	0.000
17	1	423	LEU	0	0.006	0.006	16.027	0.010	0.010	0.000	0.000	0.000	0.000
18	1	424	ASN	0	-0.022	-0.006	19.104	0.008	0.008	0.000	0.000	0.000	0.000
19	1	425	LEU	0	0.040	0.022	16.543	0.003	0.003	0.000	0.000	0.000	0.000
20	1	426	ILE	0	-0.065	-0.019	17.441	0.001	0.001	0.000	0.000	0.000	0.000
21	1	427	VAL	0	0.028	-0.014	20.857	-0.011	-0.011	0.000	0.000	0.000	0.000
22	1	428	VAL	0	-0.019	-0.009	23.681	-0.011	-0.011	0.000	0.000	0.000	0.000
23	1	429	LYS	1	0.987	1.002	20.904	-0.332	-0.332	0.000	0.000	0.000	0.000
24	1	430	MET	0	-0.031	-0.007	24.514	-0.007	-0.007	0.000	0.000	0.000	0.000
25	1	431	THR	0	0.033	0.006	26.855	-0.007	-0.007	0.000	0.000	0.000	0.000
26	1	432	GLU	-1	-0.953	-0.959	27.458	0.164	0.164	0.000	0.000	0.000	0.000
27	1	433	TRP	0	-0.030	-0.015	27.834	-0.005	-0.005	0.000	0.000	0.000	0.000
28	1	434	ILE	0	0.020	0.001	29.836	-0.006	-0.006	0.000	0.000	0.000	0.000
29	1	435	GLY	0	0.008	0.019	32.408	-0.008	-0.008	0.000	0.000	0.000	0.000
30	1	436	ASN	0	-0.014	-0.017	31.190	-0.014	-0.014	0.000	0.000	0.000	0.000
31	1	437	LEU	0	-0.052	-0.017	33.838	-0.003	-0.003	0.000	0.000	0.000	0.000
32	1	438	GLU	-1	-0.830	-0.914	35.557	0.082	0.082	0.000	0.000	0.000	0.000
33	1	439	LYS	1	0.798	0.886	37.929	-0.094	-0.094	0.000	0.000	0.000	0.000
34	1	440	ALA	0	0.027	-0.002	38.005	-0.004	-0.004	0.000	0.000	0.000	0.000
35	1	441	GLU	-1	-0.803	-0.888	39.036	0.102	0.102	0.000	0.000	0.000	0.000
36	1	442	PHE	0	-0.013	-0.039	41.003	-0.006	-0.006	0.000	0.000	0.000	0.000
37	1	443	ASP	-1	-0.799	-0.849	42.929	0.084	0.084	0.000	0.000	0.000	0.000
38	1	444	VAL	0	-0.009	0.003	42.665	-0.003	-0.003	0.000	0.000	0.000	0.000
39	1	445	PHE	0	-0.029	-0.012	45.267	-0.004	-0.004	0.000	0.000	0.000	0.000
40	1	446	LEU	0	-0.063	-0.021	47.240	-0.004	-0.004	0.000	0.000	0.000	0.000
41	1	447	GLU	-1	-0.951	-0.981	46.916	0.077	0.077	0.000	0.000	0.000	0.000
42	1	448	ARG	1	0.737	0.849	49.278	-0.064	-0.064	0.000	0.000	0.000	0.000
43	1	449	SER	0	-0.031	-0.006	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
44	1	450	THR	0	0.011	0.001	47.271	-0.001	-0.001	0.000	0.000	0.000	0.000
45	1	451	PRO	0	-0.013	0.004	50.421	0.000	0.000	0.000	0.000	0.000	0.000
46	1	452	PRO	0	-0.014	-0.008	47.429	0.003	0.003	0.000	0.000	0.000	0.000
47	1	453	HIS	0	-0.028	-0.018	42.728	-0.004	-0.004	0.000	0.000	0.000	0.000
48	1	454	SER	0	0.032	0.001	47.041	-0.004	-0.004	0.000	0.000	0.000	0.000
49	1	455	ASP	-1	-0.859	-0.923	44.637	0.089	0.089	0.000	0.000	0.000	0.000
50	1	456	SER	0	-0.060	-0.042	45.463	-0.002	-0.002	0.000	0.000	0.000	0.000
51	1	457	ASP	-1	-0.938	-0.974	46.778	0.080	0.080	0.000	0.000	0.000	0.000
52	1	458	GLY	0	-0.020	0.008	49.518	-0.004	-0.004	0.000	0.000	0.000	0.000
53	1	459	LEU	0	-0.037	-0.013	47.202	-0.002	-0.002	0.000	0.000	0.000	0.000
54	1	460	LEU	0	-0.010	0.012	47.629	0.005	0.005	0.000	0.000	0.000	0.000
55	1	461	PHE	0	-0.048	-0.041	42.027	0.003	0.003	0.000	0.000	0.000	0.000
56	1	462	LEU	0	0.018	0.013	42.802	0.000	0.000	0.000	0.000	0.000	0.000
57	1	463	ASP	-1	-0.858	-0.930	38.692	0.122	0.122	0.000	0.000	0.000	0.000
58	1	464	GLY	0	0.024	0.015	37.804	0.008	0.008	0.000	0.000	0.000	0.000
59	1	465	THR	0	0.070	0.015	36.644	0.008	0.008	0.000	0.000	0.000	0.000
60	1	466	LYS	1	0.974	0.998	35.827	-0.121	-0.121	0.000	0.000	0.000	0.000
61	1	467	THR	0	-0.001	-0.004	32.062	0.012	0.012	0.000	0.000	0.000	0.000
62	1	468	CYS	0	-0.073	-0.035	31.969	0.014	0.014	0.000	0.000	0.000	0.000
63	1	469	PHE	0	0.065	0.022	31.342	0.009	0.009	0.000	0.000	0.000	0.000
64	1	470	GLN	0	-0.055	0.005	27.632	0.007	0.007	0.000	0.000	0.000	0.000
65	1	471	MET	0	-0.012	0.005	27.061	0.024	0.024	0.000	0.000	0.000	0.000
66	1	472	PHE	0	0.019	-0.015	26.266	0.022	0.022	0.000	0.000	0.000	0.000
67	1	473	THR	0	-0.019	-0.031	25.955	0.010	0.010	0.000	0.000	0.000	0.000
68	1	474	GLN	0	0.008	0.005	22.866	-0.003	-0.003	0.000	0.000	0.000	0.000
69	1	475	GLN	0	0.018	-0.012	21.051	0.046	0.046	0.000	0.000	0.000	0.000
70	1	476	VAL	0	-0.027	0.010	21.309	0.019	0.019	0.000	0.000	0.000	0.000
71	1	477	GLU	-1	-0.879	-0.917	21.328	0.277	0.277	0.000	0.000	0.000	0.000
72	1	478	VAL	0	-0.041	-0.015	16.061	0.035	0.035	0.000	0.000	0.000	0.000
73	1	479	ALA	0	-0.027	-0.019	16.997	0.024	0.024	0.000	0.000	0.000	0.000
74	1	480	ALA	0	0.015	-0.005	18.054	-0.010	-0.010	0.000	0.000	0.000	0.000
75	1	481	GLY	0	-0.013	0.006	16.449	-0.015	-0.015	0.000	0.000	0.000	0.000
76	1	482	THR	0	-0.066	-0.023	13.698	0.045	0.045	0.000	0.000	0.000	0.000
77	1	483	ASN	0	-0.029	-0.026	14.139	-0.039	-0.039	0.000	0.000	0.000	0.000
78	1	484	GLN	0	-0.025	-0.006	13.801	-0.101	-0.101	0.000	0.000	0.000	0.000
79	1	485	ALA	0	0.053	0.019	17.402	0.013	0.013	0.000	0.000	0.000	0.000
80	1	486	LYS	1	0.899	0.936	19.848	0.012	0.012	0.000	0.000	0.000	0.000
81	1	487	ILE	0	0.034	0.018	15.427	-0.003	-0.003	0.000	0.000	0.000	0.000
82	1	488	LEU	0	0.005	0.013	19.736	0.009	0.009	0.000	0.000	0.000	0.000
83	1	489	VAL	0	0.008	-0.017	21.979	-0.002	-0.002	0.000	0.000	0.000	0.000
84	1	490	GLY	0	0.038	0.031	23.366	-0.005	-0.005	0.000	0.000	0.000	0.000
85	1	491	VAL	0	-0.022	-0.010	21.427	-0.002	-0.002	0.000	0.000	0.000	0.000
86	1	492	VAL	0	0.016	-0.003	24.415	-0.004	-0.004	0.000	0.000	0.000	0.000
87	1	493	GLU	-1	-0.945	-0.962	27.278	0.065	0.065	0.000	0.000	0.000	0.000
88	1	494	ARG	1	0.908	0.969	26.866	-0.113	-0.113	0.000	0.000	0.000	0.000
89	1	495	PHE	0	0.035	-0.006	28.367	-0.003	-0.003	0.000	0.000	0.000	0.000
90	1	496	SER	0	0.034	0.014	30.030	-0.005	-0.005	0.000	0.000	0.000	0.000
91	1	497	ASP	-1	-0.898	-0.952	32.021	0.070	0.070	0.000	0.000	0.000	0.000
92	1	498	LEU	0	-0.112	-0.063	29.772	-0.004	-0.004	0.000	0.000	0.000	0.000
93	1	499	LEU	0	-0.020	0.007	33.708	-0.003	-0.003	0.000	0.000	0.000	0.000
94	1	500	THR	0	0.067	0.038	36.005	-0.005	-0.005	0.000	0.000	0.000	0.000
95	1	501	LYS	1	0.855	0.933	36.884	-0.078	-0.078	0.000	0.000	0.000	0.000
96	1	502	ARG	1	0.864	0.906	36.749	-0.105	-0.105	0.000	0.000	0.000	0.000
97	1	503	GLN	0	0.002	-0.001	39.090	-0.006	-0.006	0.000	0.000	0.000	0.000
98	1	504	LYS	1	0.960	0.974	41.875	-0.057	-0.057	0.000	0.000	0.000	0.000
99	1	505	ASN	0	-0.048	-0.031	39.683	-0.007	-0.007	0.000	0.000	0.000	0.000
100	1	506	TRP	0	-0.007	0.006	40.647	-0.003	-0.003	0.000	0.000	0.000	0.000
101	1	507	ILE	0	0.023	0.027	44.801	-0.002	-0.002	0.000	0.000	0.000	0.000
102	1	508	SER	0	-0.038	-0.020	46.808	-0.003	-0.003	0.000	0.000	0.000	0.000
103	1	509	LYS	1	0.942	0.965	45.579	-0.068	-0.068	0.000	0.000	0.000	0.000
104	1	510	ILE	0	-0.021	-0.016	47.386	-0.001	-0.001	0.000	0.000	0.000	0.000
105	1	511	SER	0	0.009	-0.007	50.341	-0.002	-0.002	0.000	0.000	0.000	0.000
106	1	512	GLU	-1	-0.964	-0.980	51.395	0.044	0.044	0.000	0.000	0.000	0.000
107	1	513	GLU	-1	-0.754	-0.873	50.917	0.058	0.058	0.000	0.000	0.000	0.000
108	1	514	ILE	0	-0.011	0.040	53.732	-0.001	-0.001	0.000	0.000	0.000	0.000
109	1	515	LYS	1	0.939	0.983	56.228	-0.042	-0.042	0.000	0.000	0.000	0.000
110	1	516	LYS	1	0.860	0.939	53.131	-0.058	-0.058	0.000	0.000	0.000	0.000
111	1	517	GLN	0	0.090	0.038	57.655	-0.003	-0.003	0.000	0.000	0.000	0.000
112	1	518	ILE	0	-0.032	-0.012	59.464	-0.001	-0.001	0.000	0.000	0.000	0.000
113	1	519	ASN	0	-0.083	-0.047	61.197	-0.003	-0.003	0.000	0.000	0.000	0.000
114	1	520	TYR	0	-0.032	-0.034	60.786	-0.001	-0.001	0.000	0.000	0.000	0.000
115	1	521	ASN	0	0.038	0.032	62.758	0.000	0.000	0.000	0.000	0.000	0.000
116	1	522	HIS	0	-0.018	-0.030	65.408	-0.002	-0.002	0.000	0.000	0.000	0.000
117	1	523	LYS	1	0.783	0.882	64.382	-0.038	-0.038	0.000	0.000	0.000	0.000
118	1	524	TYR	0	-0.069	-0.024	66.199	0.000	0.000	0.000	0.000	0.000	0.000
119	1	525	ASP	-1	-0.975	-0.975	68.188	0.031	0.031	0.000	0.000	0.000	0.000
120	1	526	ILE	0	-0.093	-0.045	71.064	-0.001	-0.001	0.000	0.000	0.000	0.000
121	1	527	ASP	-1	-0.807	-0.921	69.711	0.036	0.036	0.000	0.000	0.000	0.000
122	1	528	PRO	0	-0.012	-0.023	67.910	-0.001	-0.001	0.000	0.000	0.000	0.000
123	1	529	GLU	-1	-1.045	-1.011	69.806	0.029	0.029	0.000	0.000	0.000	0.000
124	1	530	SER	0	-0.122	-0.099	69.196	-0.001	-0.001	0.000	0.000	0.000	0.000
125	1	531	ILE	0	0.007	0.059	63.560	0.000	0.000	0.000	0.000	0.000	0.000
126	1	532	THR	0	-0.053	-0.013	63.502	0.000	0.000	0.000	0.000	0.000	0.000
127	1	533	PRO	0	0.016	-0.017	60.204	0.001	0.001	0.000	0.000	0.000	0.000
128	1	534	GLU	-1	-0.961	-0.978	58.672	0.045	0.045	0.000	0.000	0.000	0.000
129	1	535	ASP	-1	-0.841	-0.894	58.690	0.040	0.040	0.000	0.000	0.000	0.000
130	1	536	DGL	-1	-0.927	-0.972	58.816	0.049	0.049	0.000	0.000	0.000	0.000
131	1	537	CYS	0	-0.058	-0.001	56.922	0.003	0.003	0.000	0.000	0.000	0.000
132	1	538	PRO	0	-0.004	0.013	53.529	-0.001	-0.001	0.000	0.000	0.000	0.000
133	1	539	GLY	0	0.054	0.027	56.401	-0.002	-0.002	0.000	0.000	0.000	0.000
134	1	540	GLY	0	0.028	0.005	54.783	0.002	0.002	0.000	0.000	0.000	0.000
135	1	541	LEU	0	-0.006	-0.019	52.489	0.002	0.002	0.000	0.000	0.000	0.000
136	1	542	VAL	0	0.057	0.047	53.671	0.002	0.002	0.000	0.000	0.000	0.000
137	1	543	GLU	-1	-0.772	-0.903	52.723	0.059	0.059	0.000	0.000	0.000	0.000
138	1	544	TYR	0	-0.045	-0.039	47.001	0.005	0.005	0.000	0.000	0.000	0.000
139	1	545	LEU	0	-0.048	-0.024	49.483	0.003	0.003	0.000	0.000	0.000	0.000
140	1	546	ILE	0	0.025	0.024	50.679	0.000	0.000	0.000	0.000	0.000	0.000
141	1	547	ALA	0	-0.015	0.005	46.926	0.002	0.002	0.000	0.000	0.000	0.000
142	1	548	VAL	0	0.002	-0.006	45.509	0.003	0.003	0.000	0.000	0.000	0.000
143	1	549	SER	0	0.024	0.023	45.937	0.000	0.000	0.000	0.000	0.000	0.000
144	1	550	ASN	0	0.022	0.011	46.740	-0.002	-0.002	0.000	0.000	0.000	0.000
145	1	551	ASP	-1	-0.874	-0.944	41.976	0.096	0.096	0.000	0.000	0.000	0.000
146	1	552	GLN	0	-0.048	-0.010	41.880	0.004	0.004	0.000	0.000	0.000	0.000
147	1	553	MET	0	0.007	0.008	42.469	0.000	0.000	0.000	0.000	0.000	0.000
148	1	554	LYS	1	0.926	0.975	40.393	-0.093	-0.093	0.000	0.000	0.000	0.000
149	1	555	ALA	0	-0.033	-0.023	38.117	0.005	0.005	0.000	0.000	0.000	0.000
150	1	556	ALA	0	-0.002	-0.008	37.901	0.004	0.004	0.000	0.000	0.000	0.000
151	1	557	ASP	-1	-0.850	-0.928	39.138	0.080	0.080	0.000	0.000	0.000	0.000
152	1	558	TYR	0	-0.091	-0.049	34.583	0.006	0.006	0.000	0.000	0.000	0.000
153	1	559	ALA	0	-0.002	0.002	34.282	0.006	0.006	0.000	0.000	0.000	0.000
154	1	560	VAL	0	0.075	0.039	34.357	0.002	0.002	0.000	0.000	0.000	0.000
155	1	561	ALA	0	-0.012	-0.005	34.338	0.000	0.000	0.000	0.000	0.000	0.000
156	1	562	ILE	0	-0.035	-0.020	28.989	0.006	0.006	0.000	0.000	0.000	0.000
157	1	563	SER	0	0.019	0.007	30.306	0.004	0.004	0.000	0.000	0.000	0.000
158	1	564	SER	0	0.022	0.019	31.434	0.001	0.001	0.000	0.000	0.000	0.000
159	1	565	LYS	1	0.907	0.964	26.767	-0.188	-0.188	0.000	0.000	0.000	0.000
160	1	566	TYR	0	-0.029	-0.053	23.818	-0.005	-0.005	0.000	0.000	0.000	0.000
161	1	567	GLY	0	0.041	0.032	26.963	-0.003	-0.003	0.000	0.000	0.000	0.000
162	1	568	LYS	1	0.887	0.931	28.436	-0.103	-0.103	0.000	0.000	0.000	0.000
163	1	569	LEU	0	-0.048	-0.013	23.119	-0.003	-0.003	0.000	0.000	0.000	0.000
164	1	570	VAL	0	-0.033	0.002	23.116	-0.002	-0.002	0.000	0.000	0.000	0.000
165	1	571	SER	0	0.001	-0.005	25.473	-0.005	-0.005	0.000	0.000	0.000	0.000
166	1	572	LYS	1	0.939	0.945	27.349	-0.027	-0.027	0.000	0.000	0.000	0.000
167	1	573	VAL	0	-0.031	-0.021	29.063	0.004	0.004	0.000	0.000	0.000	0.000
168	1	574	TYR	0	0.058	0.018	24.060	0.000	0.000	0.000	0.000	0.000	0.000
169	1	575	GLU	-1	-0.781	-0.858	28.179	0.059	0.059	0.000	0.000	0.000	0.000
170	1	576	LYS	1	0.909	0.964	30.163	-0.016	-0.016	0.000	0.000	0.000	0.000
171	1	577	GLN	0	-0.036	-0.036	28.277	-0.007	-0.007	0.000	0.000	0.000	0.000
172	1	578	ILE	0	0.005	0.018	26.281	0.002	0.002	0.000	0.000	0.000	0.000
173	1	579	THR	0	0.018	0.007	30.472	0.005	0.005	0.000	0.000	0.000	0.000
174	1	580	ASN	0	0.010	0.003	34.018	0.000	0.000	0.000	0.000	0.000	0.000
175	1	581	HIS	0	-0.026	-0.008	30.013	0.001	0.001	0.000	0.000	0.000	0.000
176	1	582	LEU	0	0.003	-0.002	30.589	0.002	0.002	0.000	0.000	0.000	0.000
177	1	583	GLU	-1	-0.937	-0.973	34.522	0.059	0.059	0.000	0.000	0.000	0.000
178	1	584	GLY	0	-0.021	0.003	37.132	-0.003	-0.003	0.000	0.000	0.000	0.000
179	1	585	THR	0	-0.108	-0.058	35.727	0.000	0.000	0.000	0.000	0.000	0.000
180	1	586	LEU	0	0.004	0.004	38.946	0.001	0.001	0.000	0.000	0.000	0.000
181	1	587	ASP	-1	-0.860	-0.925	41.458	0.048	0.048	0.000	0.000	0.000	0.000
182	1	588	GLY	0	0.031	0.006	42.976	-0.001	-0.001	0.000	0.000	0.000	0.000
183	1	589	PHE	0	-0.020	-0.016	37.615	0.003	0.003	0.000	0.000	0.000	0.000
184	1	590	ALA	0	0.017	0.010	43.572	0.000	0.000	0.000	0.000	0.000	0.000
185	1	591	GLU	-1	-0.943	-0.969	46.654	0.048	0.048	0.000	0.000	0.000	0.000
186	1	592	VAL	0	-0.023	-0.011	43.779	-0.001	-0.001	0.000	0.000	0.000	0.000
187	1	593	ALA	0	0.000	0.002	47.067	0.000	0.000	0.000	0.000	0.000	0.000
188	1	594	GLN	0	-0.042	-0.029	48.784	-0.003	-0.003	0.000	0.000	0.000	0.000
189	1	595	CYS	0	-0.019	0.005	49.910	-0.002	-0.002	0.000	0.000	0.000	0.000
190	1	596	SER	0	-0.022	-0.050	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
191	1	597	SER	0	-0.023	-0.010	51.892	-0.001	-0.001	0.000	0.000	0.000	0.000
192	1	598	LEU	0	0.010	-0.013	54.296	-0.002	-0.002	0.000	0.000	0.000	0.000
193	1	599	GLY	0	0.018	-0.020	55.091	-0.002	-0.002	0.000	0.000	0.000	0.000
194	1	600	LEU	0	0.037	0.005	55.361	-0.001	-0.001	0.000	0.000	0.000	0.000
195	1	601	ILE	0	-0.005	0.004	57.381	-0.001	-0.001	0.000	0.000	0.000	0.000
196	1	602	THR	0	-0.068	-0.033	59.518	-0.002	-0.002	0.000	0.000	0.000	0.000
197	1	603	LEU	0	-0.034	-0.018	57.316	-0.001	-0.001	0.000	0.000	0.000	0.000
198	1	604	MET	0	0.009	0.016	61.188	-0.001	-0.001	0.000	0.000	0.000	0.000
199	1	605	PHE	0	-0.049	-0.035	63.428	-0.002	-0.002	0.000	0.000	0.000	0.000
200	1	606	ASP	-1	-0.853	-0.916	64.303	0.035	0.035	0.000	0.000	0.000	0.000
201	1	607	ASP	-1	-0.808	-0.834	65.592	0.039	0.039	0.000	0.000	0.000	0.000
202	1	608	LEU	0	-0.061	-0.031	68.133	-0.001	-0.001	0.000	0.000	0.000	0.000
203	1	609	ARG	1	0.924	0.944	68.755	-0.035	-0.035	0.000	0.000	0.000	0.000
204	1	610	LYS	1	0.912	0.955	71.973	-0.028	-0.028	0.000	0.000	0.000	0.000
205	1	611	PRO	0	0.000	0.005	73.716	-0.001	-0.001	0.000	0.000	0.000	0.000
206	1	612	TYR	0	0.072	0.008	70.479	-0.001	-0.001	0.000	0.000	0.000	0.000
207	1	613	GLN	0	-0.060	-0.019	75.076	-0.001	-0.001	0.000	0.000	0.000	0.000
208	1	614	GLU	-1	-0.840	-0.888	77.201	0.025	0.025	0.000	0.000	0.000	0.000
209	1	615	ILE	0	0.038	0.062	76.743	-0.001	-0.001	0.000	0.000	0.000	0.000
210	1	616	PHE	0	-0.006	-0.016	79.238	-0.001	-0.001	0.000	0.000	0.000	0.000
211	1	617	SER	0	-0.048	-0.054	83.029	-0.001	-0.001	0.000	0.000	0.000	0.000
212	1	618	LYS	1	0.902	0.926	85.058	-0.019	-0.019	0.000	0.000	0.000	0.000
213	1	619	THR	0	-0.028	-0.039	84.795	-0.001	-0.001	0.000	0.000	0.000	0.000
214	1	620	TRP	0	0.048	0.040	80.666	0.000	0.000	0.000	0.000	0.000	0.000
215	1	621	TYR	0	-0.004	-0.002	84.414	0.000	0.000	0.000	0.000	0.000	0.000
216	1	622	MET	0	-0.066	-0.026	87.165	0.000	0.000	0.000	0.000	0.000	0.000
217	1	623	GLY	0	0.030	0.037	83.861	0.000	0.000	0.000	0.000	0.000	0.000
218	1	624	SER	0	0.023	-0.001	80.570	0.000	0.000	0.000	0.000	0.000	0.000
219	1	625	GLN	0	-0.040	-0.051	78.226	0.000	0.000	0.000	0.000	0.000	0.000
220	1	626	ALA	0	0.070	0.044	76.190	0.001	0.001	0.000	0.000	0.000	0.000
221	1	627	GLN	0	-0.027	-0.009	75.271	0.000	0.000	0.000	0.000	0.000	0.000
222	1	628	GLN	0	-0.033	-0.004	74.984	0.001	0.001	0.000	0.000	0.000	0.000
223	1	629	ILE	0	0.007	0.004	70.847	0.001	0.001	0.000	0.000	0.000	0.000
224	1	630	ALA	0	-0.004	-0.009	70.693	0.001	0.001	0.000	0.000	0.000	0.000
225	1	631	ASP	-1	-0.852	-0.931	70.393	0.033	0.033	0.000	0.000	0.000	0.000
226	1	632	THR	0	0.012	0.011	67.484	0.001	0.001	0.000	0.000	0.000	0.000
227	1	633	LEU	0	-0.044	-0.030	65.572	0.001	0.001	0.000	0.000	0.000	0.000
228	1	634	ASP	-1	-0.865	-0.933	65.605	0.039	0.039	0.000	0.000	0.000	0.000
229	1	635	GLU	-1	-0.933	-0.958	65.934	0.040	0.040	0.000	0.000	0.000	0.000
230	1	636	TYR	0	-0.044	-0.076	61.134	0.002	0.002	0.000	0.000	0.000	0.000
231	1	637	LEU	0	-0.036	-0.027	61.284	0.002	0.002	0.000	0.000	0.000	0.000
232	1	638	LEU	0	-0.052	-0.011	61.403	0.001	0.001	0.000	0.000	0.000	0.000
233	1	639	ASP	-1	-0.863	-0.924	59.160	0.051	0.051	0.000	0.000	0.000	0.000
234	1	640	ILE	0	-0.073	-0.058	56.228	0.003	0.003	0.000	0.000	0.000	0.000
235	1	641	LYS	1	0.897	0.959	56.327	-0.046	-0.046	0.000	0.000	0.000	0.000
236	1	642	PRO	0	-0.079	-0.041	56.420	0.001	0.001	0.000	0.000	0.000	0.000
237	1	643	GLN	0	0.027	0.024	52.842	0.004	0.004	0.000	0.000	0.000	0.000
238	1	644	MET	0	-0.024	0.042	51.756	0.002	0.002	0.000	0.000	0.000	0.000
239	1	645	ASN	0	0.035	0.016	47.495	-0.004	-0.004	0.000	0.000	0.000	0.000
240	1	646	SER	0	0.018	-0.011	50.652	-0.002	-0.002	0.000	0.000	0.000	0.000
241	1	647	VAL	0	0.013	0.009	49.890	-0.003	-0.003	0.000	0.000	0.000	0.000
242	1	648	LEU	0	0.018	-0.004	48.800	-0.002	-0.002	0.000	0.000	0.000	0.000
243	1	649	PHE	0	0.030	-0.030	52.732	-0.002	-0.002	0.000	0.000	0.000	0.000
244	1	650	VAL	0	0.016	0.022	55.941	-0.002	-0.002	0.000	0.000	0.000	0.000
245	1	651	ASN	0	0.049	0.028	54.923	0.000	0.000	0.000	0.000	0.000	0.000
246	1	652	PHE	0	0.057	0.017	55.973	-0.002	-0.002	0.000	0.000	0.000	0.000
247	1	653	ILE	0	-0.001	-0.011	57.757	-0.002	-0.002	0.000	0.000	0.000	0.000
248	1	654	ASP	-1	-0.855	-0.929	60.243	0.033	0.033	0.000	0.000	0.000	0.000
249	1	655	ASN	0	-0.011	-0.005	57.886	-0.003	-0.003	0.000	0.000	0.000	0.000
250	1	656	VAL	0	0.008	0.016	61.088	-0.001	-0.001	0.000	0.000	0.000	0.000
251	1	657	ILE	0	-0.008	0.008	63.477	-0.001	-0.001	0.000	0.000	0.000	0.000
252	1	658	GLY	0	0.030	0.002	64.997	-0.001	-0.001	0.000	0.000	0.000	0.000
253	1	659	GLU	-1	-0.841	-0.924	63.663	0.031	0.031	0.000	0.000	0.000	0.000
254	1	660	THR	0	-0.008	-0.009	66.380	-0.001	-0.001	0.000	0.000	0.000	0.000
255	1	661	ILE	0	0.015	0.004	69.238	-0.001	-0.001	0.000	0.000	0.000	0.000
256	1	662	ILE	0	-0.025	0.005	67.306	-0.001	-0.001	0.000	0.000	0.000	0.000
257	1	663	LYS	1	0.886	0.951	66.082	-0.033	-0.033	0.000	0.000	0.000	0.000
258	1	664	PHE	0	-0.021	0.000	71.039	-0.001	-0.001	0.000	0.000	0.000	0.000
259	1	665	LEU	0	0.010	-0.015	73.832	-0.001	-0.001	0.000	0.000	0.000	0.000
260	1	666	THR	0	-0.012	-0.022	72.076	-0.001	-0.001	0.000	0.000	0.000	0.000
261	1	667	ALA	0	-0.003	0.012	74.632	-0.001	-0.001	0.000	0.000	0.000	0.000
262	1	668	LEU	0	-0.063	-0.049	77.528	-0.001	-0.001	0.000	0.000	0.000	0.000
263	1	669	SER	0	-0.048	-0.024	77.093	-0.001	-0.001	0.000	0.000	0.000	0.000
264	1	670	PHE	0	-0.041	-0.008	77.531	0.000	0.000	0.000	0.000	0.000	0.000
265	1	671	GLU	-1	-0.953	-0.974	81.866	0.017	0.017	0.000	0.000	0.000	0.000
266	1	672	HIS	0	-0.026	0.007	83.076	-0.001	-0.001	0.000	0.000	0.000	0.000
267	1	673	SER	0	-0.007	-0.017	86.367	0.000	0.000	0.000	0.000	0.000	0.000
268	1	674	PHE	0	0.082	0.051	83.285	0.000	0.000	0.000	0.000	0.000	0.000
269	1	675	LYS	1	0.745	0.858	88.644	-0.018	-0.018	0.000	0.000	0.000	0.000
270	1	676	ASN	0	0.141	0.047	90.453	0.001	0.001	0.000	0.000	0.000	0.000
271	1	677	LYS	1	0.922	0.973	92.408	-0.015	-0.015	0.000	0.000	0.000	0.000
272	1	678	ASN	0	-0.012	-0.026	95.038	0.000	0.000	0.000	0.000	0.000	0.000
273	1	679	ASN	0	0.070	0.042	90.937	0.000	0.000	0.000	0.000	0.000	0.000
274	1	680	LYS	1	0.973	0.997	90.508	-0.017	-0.017	0.000	0.000	0.000	0.000
275	1	681	PHE	0	0.008	0.007	83.455	0.000	0.000	0.000	0.000	0.000	0.000
276	1	682	LEU	0	0.070	0.012	85.531	0.001	0.001	0.000	0.000	0.000	0.000
277	1	683	GLU	-1	-0.965	-0.976	85.624	0.019	0.019	0.000	0.000	0.000	0.000
278	1	684	ALA	0	-0.036	-0.002	84.851	0.001	0.001	0.000	0.000	0.000	0.000
279	1	685	MET	0	-0.007	0.000	79.447	0.001	0.001	0.000	0.000	0.000	0.000
280	1	686	LYS	1	0.919	0.962	81.045	-0.019	-0.019	0.000	0.000	0.000	0.000
281	1	687	ARG	1	0.823	0.908	81.367	-0.023	-0.023	0.000	0.000	0.000	0.000
282	1	688	ASP	-1	-0.736	-0.877	78.151	0.025	0.025	0.000	0.000	0.000	0.000
283	1	689	PHE	0	-0.016	-0.008	76.492	0.001	0.001	0.000	0.000	0.000	0.000
284	1	690	GLU	-1	-0.832	-0.914	76.450	0.026	0.026	0.000	0.000	0.000	0.000
285	1	691	ILE	0	-0.039	-0.014	75.034	0.001	0.001	0.000	0.000	0.000	0.000
286	1	692	PHE	0	-0.008	-0.013	72.420	0.001	0.001	0.000	0.000	0.000	0.000
287	1	693	TYR	0	-0.012	-0.002	71.953	0.001	0.001	0.000	0.000	0.000	0.000
288	1	694	GLN	0	-0.048	-0.050	72.317	0.002	0.002	0.000	0.000	0.000	0.000
289	1	695	LEU	0	-0.026	0.017	68.647	0.001	0.001	0.000	0.000	0.000	0.000
290	1	696	PHE	0	0.046	-0.004	66.238	0.001	0.001	0.000	0.000	0.000	0.000
291	1	697	VAL	0	-0.013	0.008	67.437	0.001	0.001	0.000	0.000	0.000	0.000
292	1	698	LYS	1	0.833	0.910	68.201	-0.036	-0.036	0.000	0.000	0.000	0.000
293	1	699	VAL	0	-0.010	-0.001	63.290	0.001	0.001	0.000	0.000	0.000	0.000
294	1	700	LEU	0	-0.097	-0.052	62.583	0.002	0.002	0.000	0.000	0.000	0.000
295	1	701	ASP	-1	-0.899	-0.948	64.710	0.037	0.037	0.000	0.000	0.000	0.000
296	1	702	GLY	0	-0.058	-0.024	63.686	0.002	0.002	0.000	0.000	0.000	0.000
297	1	703	ASN	0	-0.044	-0.015	59.040	0.000	0.000	0.000	0.000	0.000	0.000
298	1	704	GLU	-1	-0.877	-0.953	59.470	0.038	0.038	0.000	0.000	0.000	0.000
299	1	705	SER	0	-0.036	-0.019	59.917	-0.001	-0.001	0.000	0.000	0.000	0.000
300	1	706	LYS	1	0.921	0.982	62.410	-0.034	-0.034	0.000	0.000	0.000	0.000
301	1	707	ASP	-1	-0.849	-0.936	65.437	0.029	0.029	0.000	0.000	0.000	0.000
302	1	708	THR	0	-0.016	0.006	63.633	-0.001	-0.001	0.000	0.000	0.000	0.000
303	1	709	LEU	0	0.023	-0.009	61.323	-0.001	-0.001	0.000	0.000	0.000	0.000
304	1	710	ILE	0	-0.009	0.006	65.461	-0.001	-0.001	0.000	0.000	0.000	0.000
305	1	711	THR	0	0.023	0.007	69.027	-0.001	-0.001	0.000	0.000	0.000	0.000
306	1	712	GLN	0	-0.052	-0.004	62.900	-0.002	-0.002	0.000	0.000	0.000	0.000
307	1	713	ASN	0	-0.052	-0.039	65.095	-0.001	-0.001	0.000	0.000	0.000	0.000
308	1	714	PHE	0	-0.007	-0.016	69.334	-0.001	-0.001	0.000	0.000	0.000	0.000
309	1	715	THR	0	0.039	0.015	72.700	-0.001	-0.001	0.000	0.000	0.000	0.000
310	1	716	VAL	0	-0.005	-0.007	72.277	-0.001	-0.001	0.000	0.000	0.000	0.000
311	1	717	MET	0	-0.028	-0.013	74.407	-0.001	-0.001	0.000	0.000	0.000	0.000
312	1	718	GLU	-1	-0.913	-0.958	76.795	0.021	0.021	0.000	0.000	0.000	0.000
313	1	719	PHE	0	0.023	0.009	76.014	-0.001	-0.001	0.000	0.000	0.000	0.000
314	1	720	PHE	0	-0.012	-0.005	78.287	-0.001	-0.001	0.000	0.000	0.000	0.000
315	1	721	MET	0	-0.026	-0.024	80.148	0.000	0.000	0.000	0.000	0.000	0.000
316	1	722	ASP	-1	-0.857	-0.926	82.836	0.018	0.018	0.000	0.000	0.000	0.000
317	1	723	LEU	0	-0.063	-0.041	80.275	-0.001	-0.001	0.000	0.000	0.000	0.000
318	1	724	SER	0	-0.039	-0.033	83.181	-0.001	-0.001	0.000	0.000	0.000	0.000
319	1	725	CYS	0	-0.147	-0.060	85.806	0.000	0.000	0.000	0.000	0.000	0.000
320	1	726	GLU	-1	-0.901	-0.920	87.635	0.015	0.015	0.000	0.000	0.000	0.000
321	1	727	PRO	0	0.019	0.016	89.864	0.000	0.000	0.000	0.000	0.000	0.000
322	1	728	ILE	0	0.059	0.011	90.934	0.000	0.000	0.000	0.000	0.000	0.000
323	1	729	ASP	-1	-0.954	-0.978	90.946	0.012	0.012	0.000	0.000	0.000	0.000
324	1	730	SER	0	-0.050	-0.013	89.334	0.000	0.000	0.000	0.000	0.000	0.000
325	1	731	ILE	0	0.004	0.008	85.440	0.000	0.000	0.000	0.000	0.000	0.000
326	1	732	LEU	0	-0.007	-0.017	84.933	0.000	0.000	0.000	0.000	0.000	0.000
327	1	733	ASP	-1	-0.858	-0.919	84.186	0.014	0.014	0.000	0.000	0.000	0.000
328	1	734	ILE	0	-0.052	-0.045	82.275	0.000	0.000	0.000	0.000	0.000	0.000
329	1	735	TRP	0	0.026	0.001	77.160	0.001	0.001	0.000	0.000	0.000	0.000
330	1	736	GLN	0	-0.056	-0.023	78.361	0.000	0.000	0.000	0.000	0.000	0.000
331	1	737	LYS	1	0.966	0.986	78.747	-0.016	-0.016	0.000	0.000	0.000	0.000
332	1	738	TYR	0	-0.030	-0.023	74.250	0.001	0.001	0.000	0.000	0.000	0.000
333	1	739	LEU	0	-0.008	-0.007	75.098	0.001	0.001	0.000	0.000	0.000	0.000
334	1	740	GLU	-1	-0.911	-0.948	73.846	0.017	0.017	0.000	0.000	0.000	0.000
335	1	741	VAL	0	-0.026	0.008	71.709	0.000	0.000	0.000	0.000	0.000	0.000
336	1	742	TYR	0	-0.040	-0.039	69.744	0.001	0.001	0.000	0.000	0.000	0.000
337	1	743	TRP	0	0.085	0.036	64.709	-0.001	-0.001	0.000	0.000	0.000	0.000
338	1	744	ASP	-1	-0.789	-0.849	66.272	0.023	0.023	0.000	0.000	0.000	0.000
339	1	745	SER	0	-0.001	0.018	69.096	0.001	0.001	0.000	0.000	0.000	0.000
340	1	746	ARG	1	0.881	0.948	66.827	-0.023	-0.023	0.000	0.000	0.000	0.000
341	1	747	ILE	0	-0.018	-0.013	73.144	0.000	0.000	0.000	0.000	0.000	0.000
342	1	748	ASP	-1	-0.779	-0.924	73.797	0.019	0.019	0.000	0.000	0.000	0.000
343	1	749	LEU	0	0.034	0.028	75.583	0.000	0.000	0.000	0.000	0.000	0.000
344	1	750	LEU	0	0.036	0.018	77.353	0.000	0.000	0.000	0.000	0.000	0.000
345	1	751	VAL	0	-0.044	-0.017	79.875	-0.001	-0.001	0.000	0.000	0.000	0.000
346	1	752	GLY	0	0.037	0.002	79.988	0.000	0.000	0.000	0.000	0.000	0.000
347	1	753	ILE	0	0.020	0.023	79.902	0.000	0.000	0.000	0.000	0.000	0.000
348	1	754	LEU	0	0.004	-0.009	82.955	0.000	0.000	0.000	0.000	0.000	0.000
349	1	755	LYS	1	0.883	0.945	82.186	-0.017	-0.017	0.000	0.000	0.000	0.000
350	1	756	CYS	0	-0.012	0.036	83.911	0.000	0.000	0.000	0.000	0.000	0.000
351	1	757	ARG	1	0.786	0.874	86.886	-0.016	-0.016	0.000	0.000	0.000	0.000
352	1	758	LYS	1	0.867	0.925	89.462	-0.016	-0.016	0.000	0.000	0.000	0.000
353	1	759	ASP	-1	-0.897	-0.948	92.389	0.014	0.014	0.000	0.000	0.000	0.000
354	1	760	VAL	0	0.064	0.050	89.583	0.000	0.000	0.000	0.000	0.000	0.000
355	1	761	SER	0	-0.039	-0.025	92.272	0.000	0.000	0.000	0.000	0.000	0.000
356	1	762	SER	0	0.022	-0.019	90.836	0.000	0.000	0.000	0.000	0.000	0.000
357	1	763	SER	0	-0.050	-0.021	90.758	0.000	0.000	0.000	0.000	0.000	0.000
358	1	764	GLU	-1	-0.767	-0.879	91.995	0.012	0.012	0.000	0.000	0.000	0.000
359	1	765	ARG	1	0.952	0.992	85.733	-0.015	-0.015	0.000	0.000	0.000	0.000
360	1	766	LYS	1	0.905	0.957	87.221	-0.011	-0.011	0.000	0.000	0.000	0.000
361	1	767	LYS	1	0.950	0.979	87.327	-0.011	-0.011	0.000	0.000	0.000	0.000
362	1	768	ILE	0	0.074	0.042	85.629	0.000	0.000	0.000	0.000	0.000	0.000
363	1	769	VAL	0	0.033	0.016	81.931	0.000	0.000	0.000	0.000	0.000	0.000
364	1	770	GLN	0	-0.073	-0.032	83.046	0.000	0.000	0.000	0.000	0.000	0.000
365	1	771	GLN	0	0.045	0.011	83.528	0.000	0.000	0.000	0.000	0.000	0.000
366	1	772	ALA	0	0.086	0.044	81.435	0.000	0.000	0.000	0.000	0.000	0.000
367	1	773	THR	0	-0.071	-0.056	78.271	0.001	0.001	0.000	0.000	0.000	0.000
368	1	774	GLU	-1	-0.955	-0.981	78.828	0.012	0.012	0.000	0.000	0.000	0.000
369	1	775	MET	0	-0.025	-0.013	79.789	0.000	0.000	0.000	0.000	0.000	0.000
370	1	776	LEU	0	-0.025	0.010	74.194	0.000	0.000	0.000	0.000	0.000	0.000
371	1	777	HIS	0	-0.004	-0.025	74.773	0.000	0.000	0.000	0.000	0.000	0.000
372	1	778	GLU	-1	-0.884	-0.930	75.328	0.011	0.011	0.000	0.000	0.000	0.000
373	1	779	TYR	0	0.061	0.018	72.523	0.000	0.000	0.000	0.000	0.000	0.000
374	1	780	ARG	1	0.895	0.940	69.620	-0.018	-0.018	0.000	0.000	0.000	0.000
375	1	781	ARG	1	0.900	0.961	71.654	-0.012	-0.012	0.000	0.000	0.000	0.000
376	1	782	ASN	0	-0.061	-0.036	73.065	0.000	0.000	0.000	0.000	0.000	0.000
377	1	783	MET	0	-0.001	0.010	69.565	0.000	0.000	0.000	0.000	0.000	0.000
378	1	784	GLU	-1	-0.915	-0.939	67.623	0.014	0.014	0.000	0.000	0.000	0.000
379	1	785	ALA	0	-0.055	-0.005	69.413	0.000	0.000	0.000	0.000	0.000	0.000
380	1	786	ASN	0	-0.093	-0.050	71.441	-0.001	-0.001	0.000	0.000	0.000	0.000
381	1	787	GLY	0	-0.034	-0.012	67.486	0.000	0.000	0.000	0.000	0.000	0.000
382	1	788	VAL	0	-0.083	-0.048	66.850	0.001	0.001	0.000	0.000	0.000	0.000
383	1	789	ASP	-1	-0.905	-0.941	62.654	0.018	0.018	0.000	0.000	0.000	0.000
384	1	790	ARG	1	0.820	0.881	64.448	-0.020	-0.020	0.000	0.000	0.000	0.000
385	1	791	GLU	-1	-0.914	-0.946	59.600	0.030	0.030	0.000	0.000	0.000	0.000
386	1	792	PRO	0	-0.076	-0.068	60.510	-0.001	-0.001	0.000	0.000	0.000	0.000
387	1	793	THR	0	-0.005	-0.025	63.516	0.001	0.001	0.000	0.000	0.000	0.000
388	1	794	LEU	0	0.012	0.002	65.493	0.000	0.000	0.000	0.000	0.000	0.000
389	1	795	MET	0	0.016	0.005	66.816	0.001	0.001	0.000	0.000	0.000	0.000
390	1	796	ARG	1	0.822	0.959	62.829	-0.025	-0.025	0.000	0.000	0.000	0.000
391	1	797	ARG	1	0.892	0.932	63.202	-0.032	-0.032	0.000	0.000	0.000	0.000
392	1	798	PHE	0	0.017	0.029	66.525	0.000	0.000	0.000	0.000	0.000	0.000
393	1	799	VAL	0	-0.039	-0.032	68.617	-0.001	-0.001	0.000	0.000	0.000	0.000
394	1	800	LEU	0	-0.040	-0.017	71.436	0.000	0.000	0.000	0.000	0.000	0.000
395	1	801	GLU	-1	-0.897	-0.946	73.235	0.019	0.019	0.000	0.000	0.000	0.000
396	1	802	PHE	0	-0.106	-0.055	75.707	-0.001	-0.001	0.000	0.000	0.000	0.000
397	1	803	GLU	-1	-0.866	-0.914	78.677	0.014	0.014	0.000	0.000	0.000	0.000
398	1	804	LYS	1	0.892	0.953	79.774	-0.015	-0.015	0.000	0.000	0.000	0.000
399	1	805	GLN	0	-0.002	-0.015	82.443	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:407:GLY)