FMO DATABASE

FMODB ID: 3JYLL

Calculation Name: 4K3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q93PM2

Base Structure: X-ray

Registration Date: 2023-09-24

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	532
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9337178.504211
FMO2-HF: Nuclear repulsion	9130816.285572
FMO2-HF: Total energy	-206362.218639
FMO2-MP2: Total energy	-206972.654078

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:262:TYR)

Summations of interaction energy for fragment #1(A:262:TYR)

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.
-27.525	-21.503	7.685	-6.166	-7.542	-0.052

Interaction energy analysis for fragmet #1(A:262:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / 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	264	ILE	0	-0.010	0.001	3.863	-0.828	0.569	-0.009	-0.775	-0.614	0.005
4	A	265	SER	0	0.004	0.017	6.792	-0.117	-0.117	0.000	0.000	0.000	0.000
5	A	266	GLU	-1	-0.789	-0.886	9.212	-0.216	-0.216	0.000	0.000	0.000	0.000
6	A	267	MET	0	-0.015	0.011	12.296	0.099	0.099	0.000	0.000	0.000	0.000
7	A	268	ARG	1	0.804	0.866	14.935	0.302	0.302	0.000	0.000	0.000	0.000
8	A	269	ILE	0	-0.022	0.000	18.048	0.006	0.006	0.000	0.000	0.000	0.000
9	A	270	ILE	0	0.042	0.041	18.589	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	271	GLY	0	-0.001	-0.012	21.050	0.035	0.035	0.000	0.000	0.000	0.000
11	A	272	ASP	-1	-0.844	-0.898	24.025	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	273	THR	0	0.004	-0.027	27.828	0.016	0.016	0.000	0.000	0.000	0.000
13	A	274	GLN	0	-0.060	-0.027	30.550	0.004	0.004	0.000	0.000	0.000	0.000
14	A	275	LYS	1	0.906	0.946	31.413	0.012	0.012	0.000	0.000	0.000	0.000
15	A	276	LEU	0	0.040	0.034	28.671	0.002	0.002	0.000	0.000	0.000	0.000
16	A	277	ASP	-1	-0.858	-0.937	26.085	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	278	ASN	0	-0.065	-0.033	26.518	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	279	GLU	-1	-0.812	-0.896	28.121	0.029	0.029	0.000	0.000	0.000	0.000
19	A	280	LEU	0	-0.018	0.011	22.484	0.015	0.015	0.000	0.000	0.000	0.000
20	A	281	ASN	0	-0.013	-0.016	22.161	0.009	0.009	0.000	0.000	0.000	0.000
21	A	282	GLN	0	-0.052	-0.025	22.727	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	283	LEU	0	0.011	-0.017	21.760	0.005	0.005	0.000	0.000	0.000	0.000
23	A	284	LEU	0	-0.002	0.003	21.099	0.013	0.013	0.000	0.000	0.000	0.000
24	A	285	THR	0	0.002	0.007	17.286	0.029	0.029	0.000	0.000	0.000	0.000
25	A	286	HIS	0	-0.049	-0.021	15.777	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	287	PHE	0	-0.002	-0.001	16.127	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	288	LYS	1	0.866	0.915	12.961	0.293	0.293	0.000	0.000	0.000	0.000
28	A	289	ALA	0	0.016	0.015	13.117	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	290	GLY	0	0.006	0.010	9.842	0.121	0.121	0.000	0.000	0.000	0.000
30	A	291	GLN	0	-0.050	-0.020	8.154	-0.084	-0.084	0.000	0.000	0.000	0.000
31	A	292	LEU	0	0.065	0.024	6.331	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	293	PHE	0	0.056	0.019	6.119	-0.296	-0.296	0.000	0.000	0.000	0.000
33	A	294	ARG	1	0.819	0.863	7.151	-0.674	-0.674	0.000	0.000	0.000	0.000
34	A	295	LYS	1	0.976	0.984	9.786	-1.319	-1.319	0.000	0.000	0.000	0.000
35	A	296	THR	0	0.027	0.006	12.127	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	297	GLU	-1	-0.805	-0.862	12.851	0.872	0.872	0.000	0.000	0.000	0.000
37	A	298	LEU	0	0.015	0.007	11.934	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	299	SER	0	0.009	0.011	14.742	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	300	ILE	0	0.062	0.025	17.461	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	301	ILE	0	-0.030	-0.001	14.666	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	302	GLU	-1	-0.782	-0.887	18.673	0.287	0.287	0.000	0.000	0.000	0.000
42	A	303	GLU	-1	-0.966	-0.987	20.719	0.296	0.296	0.000	0.000	0.000	0.000
43	A	304	GLN	0	-0.033	-0.030	22.076	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	305	ILE	0	-0.003	0.011	20.106	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	306	LYS	1	0.872	0.916	22.639	-0.281	-0.281	0.000	0.000	0.000	0.000
46	A	307	GLN	0	-0.059	-0.033	26.696	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	308	ILE	0	-0.009	-0.002	25.671	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	309	LEU	0	-0.010	-0.003	27.085	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	310	GLY	0	0.051	0.025	30.417	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	311	ASP	-1	-0.823	-0.874	32.575	0.103	0.103	0.000	0.000	0.000	0.000
51	A	312	ARG	1	0.799	0.882	33.223	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	313	GLY	0	0.005	0.008	35.512	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	314	TYR	0	-0.030	-0.010	32.130	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	315	GLY	0	0.030	0.011	32.006	0.009	0.009	0.000	0.000	0.000	0.000
55	A	316	SER	0	-0.074	-0.038	31.882	0.010	0.010	0.000	0.000	0.000	0.000
56	A	317	ALA	0	0.027	0.022	27.923	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	318	LYS	1	0.785	0.877	25.197	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	319	VAL	0	-0.007	-0.026	20.566	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	320	ASP	-1	-0.804	-0.880	20.458	0.184	0.184	0.000	0.000	0.000	0.000
60	A	321	LEU	0	-0.039	-0.016	14.231	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	322	TYR	0	0.025	0.015	14.681	0.045	0.045	0.000	0.000	0.000	0.000
62	A	323	PRO	0	0.008	0.008	9.516	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	324	LYS	1	0.809	0.905	10.224	0.057	0.057	0.000	0.000	0.000	0.000
64	A	325	PHE	0	0.001	-0.004	5.207	0.432	0.432	0.000	0.000	0.000	0.000
65	A	326	ASN	0	0.005	-0.001	6.082	0.292	0.292	0.000	0.000	0.000	0.000
66	A	327	GLU	-1	-0.939	-0.968	5.916	-3.196	-3.196	0.000	0.000	0.000	0.000
67	A	328	GLU	-1	-0.952	-0.968	6.887	-2.371	-2.371	0.000	0.000	0.000	0.000
68	A	329	ASP	-1	-0.872	-0.940	7.293	-2.423	-2.423	0.000	0.000	0.000	0.000
69	A	330	HIS	0	-0.055	-0.025	2.230	-7.851	-4.705	2.185	-1.799	-3.532	-0.014
70	A	331	THR	0	-0.030	0.000	2.012	-10.860	-9.884	5.498	-3.454	-3.020	-0.044
71	A	332	VAL	0	-0.040	-0.026	3.580	0.852	1.355	0.011	-0.138	-0.376	0.001
72	A	333	GLN	0	0.052	0.015	5.661	-0.138	-0.138	0.000	0.000	0.000	0.000
73	A	334	ILE	0	0.010	-0.009	9.367	0.189	0.189	0.000	0.000	0.000	0.000
74	A	335	ASN	0	-0.006	-0.008	11.394	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	336	PHE	0	0.017	-0.002	14.992	0.074	0.074	0.000	0.000	0.000	0.000
76	A	337	ILE	0	0.000	0.002	18.039	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	338	VAL	0	-0.023	-0.003	20.923	0.025	0.025	0.000	0.000	0.000	0.000
78	A	339	ASP	-1	-0.813	-0.902	23.873	0.033	0.033	0.000	0.000	0.000	0.000
79	A	340	ALA	0	0.018	0.003	27.115	0.016	0.016	0.000	0.000	0.000	0.000
80	A	341	GLY	0	0.025	0.029	29.722	0.004	0.004	0.000	0.000	0.000	0.000
81	A	342	ARG	1	0.773	0.849	32.506	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	343	ARG	1	0.942	0.982	35.810	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	344	ILE	0	-0.013	0.000	36.878	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	345	TYR	0	-0.066	-0.044	39.921	0.001	0.001	0.000	0.000	0.000	0.000
85	A	346	VAL	0	0.014	0.010	42.565	0.001	0.001	0.000	0.000	0.000	0.000
86	A	347	ARG	1	0.871	0.916	45.066	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	348	LYN	0	-0.028	-0.040	48.457	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	349	ILE	0	-0.018	0.005	46.476	0.003	0.003	0.000	0.000	0.000	0.000
89	A	350	ARG	1	0.860	0.928	48.897	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	351	PHE	0	0.035	0.006	48.835	0.004	0.004	0.000	0.000	0.000	0.000
91	A	352	GLU	-1	-0.834	-0.923	50.688	0.058	0.058	0.000	0.000	0.000	0.000
92	A	353	GLY	0	0.037	0.018	51.772	0.004	0.004	0.000	0.000	0.000	0.000
93	A	354	ASN	0	-0.079	-0.040	53.902	0.002	0.002	0.000	0.000	0.000	0.000
94	A	355	ASP	-1	-0.895	-0.957	55.363	0.062	0.062	0.000	0.000	0.000	0.000
95	A	356	VAL	0	-0.051	-0.029	58.077	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	357	THR	0	-0.056	-0.040	54.162	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	358	ALA	0	-0.010	0.000	57.417	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	359	ASP	-1	-0.766	-0.876	55.092	0.055	0.055	0.000	0.000	0.000	0.000
99	A	360	SER	0	0.005	-0.008	54.655	0.002	0.002	0.000	0.000	0.000	0.000
100	A	361	THR	0	-0.054	-0.038	54.092	0.000	0.000	0.000	0.000	0.000	0.000
101	A	362	LEU	0	0.034	0.042	50.638	0.004	0.004	0.000	0.000	0.000	0.000
102	A	363	ARG	1	0.801	0.870	50.236	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	364	ARG	1	0.789	0.904	51.307	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	365	GLU	-1	-0.746	-0.873	46.760	0.081	0.081	0.000	0.000	0.000	0.000
105	A	366	MET	0	-0.037	0.006	44.468	0.005	0.005	0.000	0.000	0.000	0.000
106	A	367	ARG	1	0.791	0.894	42.692	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	368	GLN	0	-0.023	-0.007	41.454	0.003	0.003	0.000	0.000	0.000	0.000
108	A	369	GLN	0	-0.018	-0.008	43.922	0.000	0.000	0.000	0.000	0.000	0.000
109	A	370	GLU	-1	-0.804	-0.894	46.148	0.051	0.051	0.000	0.000	0.000	0.000
110	A	371	GLY	0	0.025	0.015	48.746	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	372	ALA	0	-0.014	0.005	44.717	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	373	TRP	0	-0.063	-0.043	38.173	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	374	LEU	0	0.000	0.004	37.233	0.003	0.003	0.000	0.000	0.000	0.000
114	A	375	SER	0	0.071	0.041	37.067	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	376	THR	0	-0.004	-0.002	33.208	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	377	SER	0	-0.017	-0.038	34.172	0.010	0.010	0.000	0.000	0.000	0.000
117	A	378	ALA	0	0.010	0.003	35.842	0.003	0.003	0.000	0.000	0.000	0.000
118	A	379	VAL	0	0.020	0.006	38.704	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	380	SER	0	0.005	-0.004	34.971	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	381	LEU	0	0.009	-0.016	35.120	0.003	0.003	0.000	0.000	0.000	0.000
121	A	382	ALA	0	0.007	0.018	38.882	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	383	LYS	1	0.855	0.915	38.947	-0.131	-0.131	0.000	0.000	0.000	0.000
123	A	384	SER	0	0.021	0.007	38.581	0.001	0.001	0.000	0.000	0.000	0.000
124	A	385	ARG	1	0.846	0.934	40.947	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	386	LEU	0	0.031	0.037	43.987	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	387	GLU	-1	-0.791	-0.882	41.324	0.126	0.126	0.000	0.000	0.000	0.000
127	A	388	ARG	1	0.832	0.885	39.381	-0.126	-0.126	0.000	0.000	0.000	0.000
128	A	389	THR	0	-0.005	-0.006	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	390	GLY	0	-0.001	0.015	48.187	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	391	PHE	0	-0.002	-0.019	49.828	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	392	TYR	0	0.006	-0.003	48.402	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	393	GLU	-1	-0.848	-0.904	48.417	0.102	0.102	0.000	0.000	0.000	0.000
133	A	394	THR	0	-0.076	-0.045	44.757	0.005	0.005	0.000	0.000	0.000	0.000
134	A	395	VAL	0	0.008	0.018	44.028	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	396	GLU	-1	-0.843	-0.898	42.442	0.104	0.104	0.000	0.000	0.000	0.000
136	A	397	MET	0	0.009	0.006	39.851	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	398	SER	0	-0.057	-0.031	41.912	0.002	0.002	0.000	0.000	0.000	0.000
138	A	399	MET	0	0.047	0.025	38.202	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	400	PRO	0	0.004	0.008	42.309	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	401	THR	0	0.045	0.016	41.908	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	402	VAL	0	-0.032	-0.010	44.838	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	403	LYS	1	0.959	1.004	46.811	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	404	ASN	0	-0.009	-0.026	49.340	0.001	0.001	0.000	0.000	0.000	0.000
144	A	405	THR	0	-0.042	-0.024	47.580	0.000	0.000	0.000	0.000	0.000	0.000
145	A	406	ASP	-1	-0.743	-0.816	43.340	0.030	0.030	0.000	0.000	0.000	0.000
146	A	407	ASP	-1	-0.990	-1.005	41.217	0.027	0.027	0.000	0.000	0.000	0.000
147	A	408	GLN	0	0.008	-0.010	42.344	0.006	0.006	0.000	0.000	0.000	0.000
148	A	409	VAL	0	-0.035	-0.029	41.522	0.002	0.002	0.000	0.000	0.000	0.000
149	A	410	ASP	-1	-0.814	-0.871	44.881	0.044	0.044	0.000	0.000	0.000	0.000
150	A	411	ILE	0	-0.032	-0.028	41.706	0.003	0.003	0.000	0.000	0.000	0.000
151	A	412	ILE	0	-0.050	-0.011	45.395	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	413	TYR	0	0.002	-0.031	42.131	0.005	0.005	0.000	0.000	0.000	0.000
153	A	414	LYS	1	0.848	0.922	46.672	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	415	ILE	0	-0.001	-0.010	47.138	0.006	0.006	0.000	0.000	0.000	0.000
155	A	416	LYS	1	0.870	0.948	49.335	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	417	GLU	-1	-0.708	-0.833	51.457	0.072	0.072	0.000	0.000	0.000	0.000
157	A	418	ARG	1	0.818	0.897	50.808	-0.095	-0.095	0.000	0.000	0.000	0.000
158	A	419	ASN	0	-0.002	-0.006	54.448	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	420	THR	0	-0.030	-0.017	54.526	0.003	0.003	0.000	0.000	0.000	0.000
160	A	421	GLY	0	0.013	0.027	56.758	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	422	SER	0	-0.071	-0.037	57.587	0.003	0.003	0.000	0.000	0.000	0.000
162	A	423	ILE	0	0.015	-0.006	59.648	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	424	ASN	0	-0.056	-0.016	59.816	0.003	0.003	0.000	0.000	0.000	0.000
164	A	425	PHE	0	0.045	0.007	61.234	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	426	GLY	0	0.041	0.024	61.178	0.004	0.004	0.000	0.000	0.000	0.000
166	A	427	VAL	0	-0.045	-0.018	62.662	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	428	GLY	0	0.037	0.012	62.928	0.003	0.003	0.000	0.000	0.000	0.000
168	A	429	TYR	0	-0.029	-0.011	64.633	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	430	GLY	0	0.028	0.012	65.104	0.003	0.003	0.000	0.000	0.000	0.000
170	A	431	SER	0	-0.018	0.000	66.959	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	432	GLY	0	0.030	0.028	68.308	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	433	SER	0	0.058	0.021	67.658	0.001	0.001	0.000	0.000	0.000	0.000
173	A	434	GLY	0	0.029	0.047	69.886	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	435	LEU	0	-0.021	-0.014	69.126	0.002	0.002	0.000	0.000	0.000	0.000
175	A	436	SER	0	-0.020	-0.010	66.888	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	437	TYR	0	-0.003	-0.012	66.453	0.002	0.002	0.000	0.000	0.000	0.000
177	A	438	ASN	0	-0.021	-0.018	62.448	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	439	ALA	0	0.019	0.010	65.441	0.002	0.002	0.000	0.000	0.000	0.000
179	A	440	GLY	0	0.033	0.019	64.885	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	441	ILE	0	-0.051	-0.008	63.611	0.002	0.002	0.000	0.000	0.000	0.000
181	A	442	THR	0	0.023	-0.002	59.360	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	443	GLN	0	-0.044	-0.022	59.932	0.002	0.002	0.000	0.000	0.000	0.000
183	A	444	ASP	-1	-0.732	-0.857	56.236	0.071	0.071	0.000	0.000	0.000	0.000
184	A	445	ASN	0	0.002	0.005	55.797	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	446	PHE	0	-0.004	0.016	57.806	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	447	LEU	0	-0.005	-0.036	61.674	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	448	GLY	0	0.051	0.030	58.728	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	449	MET	0	-0.033	0.008	58.356	0.000	0.000	0.000	0.000	0.000	0.000
189	A	450	GLY	0	0.017	0.004	55.986	0.000	0.000	0.000	0.000	0.000	0.000
190	A	451	SER	0	-0.030	-0.037	56.475	0.002	0.002	0.000	0.000	0.000	0.000
191	A	452	SER	0	-0.061	-0.047	58.126	0.001	0.001	0.000	0.000	0.000	0.000
192	A	453	LEU	0	-0.014	-0.007	60.084	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	454	GLY	0	0.029	0.018	63.034	0.002	0.002	0.000	0.000	0.000	0.000
194	A	455	LEU	0	-0.048	-0.013	64.560	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	456	ASN	0	0.012	-0.002	63.379	0.003	0.003	0.000	0.000	0.000	0.000
196	A	457	GLY	0	0.023	0.012	67.115	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	458	SER	0	-0.006	-0.003	67.356	0.001	0.001	0.000	0.000	0.000	0.000
198	A	459	ARG	1	0.881	0.958	69.388	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	460	ASN	0	0.004	0.000	68.995	0.004	0.004	0.000	0.000	0.000	0.000
200	A	461	THR	0	-0.079	-0.084	71.600	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	462	ASP	-1	-0.823	-0.888	73.403	0.048	0.048	0.000	0.000	0.000	0.000
202	A	463	SER	0	-0.006	-0.021	72.653	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	464	THR	0	-0.011	0.003	73.575	0.001	0.001	0.000	0.000	0.000	0.000
204	A	465	ASN	0	0.006	0.009	70.095	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	466	VAL	0	-0.003	-0.006	71.286	0.002	0.002	0.000	0.000	0.000	0.000
206	A	467	ASN	0	-0.002	-0.005	66.847	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	468	LEU	0	-0.004	0.010	68.376	0.002	0.002	0.000	0.000	0.000	0.000
208	A	469	SER	0	0.009	-0.003	64.176	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	470	TYR	0	-0.015	-0.015	62.569	0.001	0.001	0.000	0.000	0.000	0.000
210	A	471	THR	0	-0.045	-0.037	58.646	0.000	0.000	0.000	0.000	0.000	0.000
211	A	472	GLU	-1	-0.773	-0.828	58.777	0.058	0.058	0.000	0.000	0.000	0.000
212	A	473	PRO	0	-0.005	-0.016	54.292	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	474	TYR	0	-0.093	-0.044	50.385	0.001	0.001	0.000	0.000	0.000	0.000
214	A	475	PHE	0	0.024	-0.012	57.029	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	476	THR	0	-0.046	-0.028	57.183	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	477	LYS	1	0.937	0.945	53.359	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	478	ASP	-1	-0.840	-0.908	52.861	0.051	0.051	0.000	0.000	0.000	0.000
218	A	479	GLY	0	0.008	0.016	52.678	0.002	0.002	0.000	0.000	0.000	0.000
219	A	480	VAL	0	-0.052	-0.021	53.837	0.001	0.001	0.000	0.000	0.000	0.000
220	A	481	SER	0	0.017	0.026	56.611	0.000	0.000	0.000	0.000	0.000	0.000
221	A	482	LEU	0	-0.037	-0.025	58.372	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	483	GLY	0	0.031	0.030	62.051	0.001	0.001	0.000	0.000	0.000	0.000
223	A	484	GLY	0	0.007	-0.009	63.266	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	485	ASN	0	-0.008	-0.007	66.667	0.003	0.003	0.000	0.000	0.000	0.000
225	A	486	ILE	0	0.019	0.001	68.478	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	487	PHE	0	-0.010	0.003	70.894	0.001	0.001	0.000	0.000	0.000	0.000
227	A	488	TYR	0	-0.055	-0.057	72.875	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	489	GLU	-1	-0.815	-0.877	74.092	0.047	0.047	0.000	0.000	0.000	0.000
229	A	490	ASP	-1	-0.793	-0.839	75.882	0.039	0.039	0.000	0.000	0.000	0.000
230	A	491	TYR	0	0.031	0.004	74.107	0.002	0.002	0.000	0.000	0.000	0.000
231	A	492	ASP	-1	-0.779	-0.872	78.020	0.038	0.038	0.000	0.000	0.000	0.000
232	A	493	ASN	0	0.006	-0.009	77.803	0.000	0.000	0.000	0.000	0.000	0.000
233	A	494	SER	0	-0.068	-0.064	79.867	0.000	0.000	0.000	0.000	0.000	0.000
234	A	495	ALA	0	-0.012	0.005	79.780	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	496	ARG	1	0.794	0.890	72.833	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	497	LYS	1	0.876	0.949	74.387	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	498	ALA	0	-0.001	0.009	76.146	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	499	SER	0	-0.003	0.000	78.234	0.001	0.001	0.000	0.000	0.000	0.000
239	A	500	ALA	0	0.039	0.028	81.637	0.000	0.000	0.000	0.000	0.000	0.000
240	A	501	ALA	0	0.028	0.051	83.113	0.000	0.000	0.000	0.000	0.000	0.000
241	A	502	TYR	0	-0.028	-0.035	77.926	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	503	LYS	1	0.781	0.879	82.359	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	504	ARG	1	0.832	0.903	75.138	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	505	LYS	1	0.778	0.872	80.409	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	506	THR	0	-0.033	-0.038	76.554	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	507	TYR	0	0.023	-0.001	77.157	0.001	0.001	0.000	0.000	0.000	0.000
247	A	508	GLY	0	0.044	0.023	75.316	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	509	ALA	0	-0.031	0.001	72.841	0.001	0.001	0.000	0.000	0.000	0.000
249	A	510	SER	0	0.005	0.000	68.762	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	511	GLY	0	-0.016	0.008	67.742	0.001	0.001	0.000	0.000	0.000	0.000
251	A	512	THR	0	-0.037	-0.034	63.554	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	513	LEU	0	0.012	0.022	62.127	0.001	0.001	0.000	0.000	0.000	0.000
253	A	514	GLY	0	0.015	0.002	58.647	0.000	0.000	0.000	0.000	0.000	0.000
254	A	515	PHE	0	0.004	-0.008	56.468	0.000	0.000	0.000	0.000	0.000	0.000
255	A	516	PRO	0	0.024	0.007	51.201	0.000	0.000	0.000	0.000	0.000	0.000
256	A	517	VAL	0	-0.034	-0.033	50.901	0.002	0.002	0.000	0.000	0.000	0.000
257	A	518	ASP	-1	-0.815	-0.894	48.042	0.071	0.071	0.000	0.000	0.000	0.000
258	A	519	GLU	-1	-0.940	-0.943	42.650	0.105	0.105	0.000	0.000	0.000	0.000
259	A	520	ASN	0	-0.036	-0.011	44.013	0.003	0.003	0.000	0.000	0.000	0.000
260	A	521	ASN	0	-0.034	-0.037	48.041	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	522	SER	0	-0.014	0.001	51.594	0.000	0.000	0.000	0.000	0.000	0.000
262	A	523	TYR	0	0.019	0.000	54.331	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	524	TYR	0	-0.013	0.000	58.098	0.002	0.002	0.000	0.000	0.000	0.000
264	A	525	LEU	0	0.006	-0.004	61.134	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	526	GLY	0	0.014	0.008	64.682	0.001	0.001	0.000	0.000	0.000	0.000
266	A	527	LEU	0	-0.031	-0.001	67.437	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	528	GLY	0	0.046	0.020	70.930	0.001	0.001	0.000	0.000	0.000	0.000
268	A	529	TYR	0	-0.025	-0.011	73.002	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	530	THR	0	0.015	0.004	75.016	0.001	0.001	0.000	0.000	0.000	0.000
270	A	531	HIS	0	-0.034	-0.019	77.767	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	532	ASP	-1	-0.749	-0.835	79.143	0.039	0.039	0.000	0.000	0.000	0.000
272	A	533	LYS	1	0.856	0.918	81.637	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	534	LEU	0	-0.004	0.013	82.334	0.001	0.001	0.000	0.000	0.000	0.000
274	A	535	ARG	1	0.913	0.951	85.646	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	536	ASN	0	0.009	-0.006	86.360	0.000	0.000	0.000	0.000	0.000	0.000
276	A	537	VAL	0	0.018	0.002	85.863	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	538	GLU	-1	-0.870	-0.941	87.467	0.034	0.034	0.000	0.000	0.000	0.000
278	A	539	ARG	1	0.791	0.903	90.517	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	540	GLU	-1	-0.751	-0.904	87.182	0.032	0.032	0.000	0.000	0.000	0.000
280	A	541	TYR	0	0.054	0.047	89.206	0.000	0.000	0.000	0.000	0.000	0.000
281	A	542	THR	0	-0.019	-0.015	84.337	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	543	ARG	1	0.808	0.882	82.509	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	544	GLU	-1	-0.739	-0.860	87.720	0.026	0.026	0.000	0.000	0.000	0.000
284	A	545	LYS	1	0.863	0.951	88.371	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	546	TYR	0	0.000	-0.014	84.376	0.000	0.000	0.000	0.000	0.000	0.000
286	A	547	VAL	0	0.020	0.017	87.775	0.000	0.000	0.000	0.000	0.000	0.000
287	A	548	ASN	0	0.000	-0.014	90.426	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	549	SER	0	-0.093	-0.046	87.964	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	550	MET	0	0.014	0.027	86.453	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	551	LYS	1	0.837	0.932	89.993	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	552	PHE	0	0.039	0.026	87.971	0.000	0.000	0.000	0.000	0.000	0.000
292	A	553	PRO	0	-0.020	-0.006	93.869	0.000	0.000	0.000	0.000	0.000	0.000
293	A	554	ILE	0	-0.024	-0.022	94.634	0.001	0.001	0.000	0.000	0.000	0.000
294	A	555	ASN	0	-0.043	-0.022	97.230	0.000	0.000	0.000	0.000	0.000	0.000
295	A	556	PRO	0	0.040	0.034	100.382	0.000	0.000	0.000	0.000	0.000	0.000
296	A	557	GLN	0	-0.036	-0.042	101.880	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	558	ASN	0	-0.018	0.011	98.192	0.000	0.000	0.000	0.000	0.000	0.000
298	A	559	SER	0	0.006	-0.002	95.386	0.000	0.000	0.000	0.000	0.000	0.000
299	A	560	HIS	0	-0.052	-0.008	91.108	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	561	TYR	0	0.062	0.004	89.438	0.000	0.000	0.000	0.000	0.000	0.000
301	A	562	ASP	-1	-0.851	-0.913	93.152	0.027	0.027	0.000	0.000	0.000	0.000
302	A	563	ARG	1	0.878	0.923	90.176	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	564	ILE	0	0.048	0.041	86.183	0.000	0.000	0.000	0.000	0.000	0.000
304	A	565	GLN	0	-0.021	-0.031	86.014	0.002	0.002	0.000	0.000	0.000	0.000
305	A	566	SER	0	0.020	0.025	82.826	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	567	ALA	0	0.043	0.021	81.481	0.001	0.001	0.000	0.000	0.000	0.000
307	A	568	ASP	-1	-0.839	-0.867	78.252	0.034	0.034	0.000	0.000	0.000	0.000
308	A	569	PHE	0	0.064	0.033	77.032	0.001	0.001	0.000	0.000	0.000	0.000
309	A	570	ASP	-1	-0.931	-0.964	72.064	0.040	0.040	0.000	0.000	0.000	0.000
310	A	571	LEU	0	0.019	0.017	69.674	0.000	0.000	0.000	0.000	0.000	0.000
311	A	572	SER	0	0.002	-0.023	67.800	0.000	0.000	0.000	0.000	0.000	0.000
312	A	573	PHE	0	-0.022	-0.018	65.001	0.000	0.000	0.000	0.000	0.000	0.000
313	A	574	GLY	0	0.008	-0.006	62.360	0.000	0.000	0.000	0.000	0.000	0.000
314	A	575	TRP	0	-0.059	-0.019	54.114	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	576	ASN	0	-0.015	-0.011	55.501	0.000	0.000	0.000	0.000	0.000	0.000
316	A	577	TYR	0	0.026	0.022	47.645	0.001	0.001	0.000	0.000	0.000	0.000
317	A	578	ASN	0	-0.006	-0.035	47.846	0.000	0.000	0.000	0.000	0.000	0.000
318	A	579	ASN	0	-0.008	-0.001	43.688	0.002	0.002	0.000	0.000	0.000	0.000
319	A	580	LEU	0	-0.068	-0.009	44.990	0.005	0.005	0.000	0.000	0.000	0.000
320	A	581	ASN	0	0.067	0.026	40.503	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	582	ARG	1	0.835	0.920	41.837	-0.126	-0.126	0.000	0.000	0.000	0.000
322	A	583	GLY	0	0.044	0.033	44.297	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	584	TYR	0	-0.012	-0.027	45.370	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	585	PHE	0	-0.001	-0.012	46.820	0.006	0.006	0.000	0.000	0.000	0.000
325	A	586	PRO	0	0.037	0.037	45.908	0.006	0.006	0.000	0.000	0.000	0.000
326	A	587	THR	0	-0.004	-0.014	42.079	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	588	ALA	0	0.007	0.009	42.281	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	589	GLY	0	0.092	0.065	44.388	0.001	0.001	0.000	0.000	0.000	0.000
329	A	590	SER	0	-0.059	-0.052	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	591	SER	0	0.026	0.014	49.625	0.001	0.001	0.000	0.000	0.000	0.000
331	A	592	ALA	0	-0.002	-0.017	52.465	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	593	ASN	0	0.013	0.018	55.771	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	594	ILE	0	0.012	0.016	58.814	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	595	SER	0	-0.001	-0.009	61.738	0.000	0.000	0.000	0.000	0.000	0.000
335	A	596	GLY	0	-0.003	-0.010	64.404	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	597	LYS	1	0.892	0.971	68.112	-0.040	-0.040	0.000	0.000	0.000	0.000
337	A	598	LEU	0	0.003	-0.004	71.148	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	599	THR	0	0.011	0.011	74.384	0.000	0.000	0.000	0.000	0.000	0.000
339	A	600	LEU	0	0.026	0.009	74.595	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	601	PRO	0	0.014	-0.008	78.304	0.000	0.000	0.000	0.000	0.000	0.000
341	A	602	GLY	0	-0.024	-0.004	81.760	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	603	SER	0	-0.017	0.005	80.252	0.001	0.001	0.000	0.000	0.000	0.000
343	A	604	ASP	-1	-0.808	-0.918	82.832	0.029	0.029	0.000	0.000	0.000	0.000
344	A	605	ASN	0	-0.015	-0.034	81.622	0.000	0.000	0.000	0.000	0.000	0.000
345	A	606	LYS	1	0.786	0.895	81.405	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	607	TYR	0	-0.002	-0.028	75.367	0.000	0.000	0.000	0.000	0.000	0.000
347	A	608	TYR	0	-0.012	-0.002	73.758	0.000	0.000	0.000	0.000	0.000	0.000
348	A	609	GLN	0	-0.006	-0.021	71.630	0.000	0.000	0.000	0.000	0.000	0.000
349	A	610	VAL	0	-0.005	0.000	67.498	0.000	0.000	0.000	0.000	0.000	0.000
350	A	611	GLY	0	0.028	0.019	66.071	0.000	0.000	0.000	0.000	0.000	0.000
351	A	612	THR	0	-0.017	-0.012	61.433	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	613	ASN	0	-0.046	-0.015	59.969	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	614	PHE	0	0.037	0.018	53.026	0.001	0.001	0.000	0.000	0.000	0.000
354	A	615	SER	0	-0.041	-0.018	54.016	0.001	0.001	0.000	0.000	0.000	0.000
355	A	616	GLY	0	0.052	0.018	50.748	0.001	0.001	0.000	0.000	0.000	0.000
356	A	617	TYR	0	-0.047	-0.016	47.501	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	618	ILE	0	0.055	0.027	46.582	0.002	0.002	0.000	0.000	0.000	0.000
358	A	619	PRO	0	-0.006	0.015	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	620	LEU	0	-0.019	-0.018	43.853	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	621	ASN	0	-0.046	-0.034	40.721	0.005	0.005	0.000	0.000	0.000	0.000
361	A	622	SER	0	0.055	0.027	35.350	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	623	GLU	-1	-0.841	-0.937	36.392	0.185	0.185	0.000	0.000	0.000	0.000
363	A	624	HIS	0	-0.032	-0.016	38.332	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	625	LYS	1	0.818	0.915	39.286	-0.174	-0.174	0.000	0.000	0.000	0.000
365	A	626	TRP	0	0.005	0.013	43.267	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	627	VAL	0	-0.015	-0.003	45.159	0.001	0.001	0.000	0.000	0.000	0.000
367	A	628	ILE	0	0.004	0.015	47.555	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	629	ALA	0	0.014	0.006	50.280	0.001	0.001	0.000	0.000	0.000	0.000
369	A	630	THR	0	-0.035	-0.021	52.396	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	631	LYS	1	0.906	0.931	54.997	-0.076	-0.076	0.000	0.000	0.000	0.000
371	A	632	GLY	0	0.007	0.006	57.799	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	633	GLY	0	0.027	0.012	60.781	0.002	0.002	0.000	0.000	0.000	0.000
373	A	634	LEU	0	-0.014	-0.003	63.589	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	635	ALA	0	0.010	0.012	66.368	0.001	0.001	0.000	0.000	0.000	0.000
375	A	636	TYR	0	-0.021	-0.008	68.966	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	637	THR	0	0.061	0.031	72.181	0.000	0.000	0.000	0.000	0.000	0.000
377	A	638	ASN	0	-0.010	-0.019	74.996	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	639	SER	0	0.014	-0.003	78.271	0.001	0.001	0.000	0.000	0.000	0.000
379	A	640	PHE	0	0.003	0.000	78.764	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	641	GLY	0	0.017	0.002	83.225	0.000	0.000	0.000	0.000	0.000	0.000
381	A	642	GLY	0	-0.015	-0.004	86.341	0.000	0.000	0.000	0.000	0.000	0.000
382	A	643	LYS	1	0.827	0.906	84.894	-0.028	-0.028	0.000	0.000	0.000	0.000
383	A	644	GLU	-1	-0.814	-0.862	83.815	0.031	0.031	0.000	0.000	0.000	0.000
384	A	645	VAL	0	-0.013	-0.020	78.567	0.000	0.000	0.000	0.000	0.000	0.000
385	A	646	PRO	0	0.023	0.012	79.825	0.000	0.000	0.000	0.000	0.000	0.000
386	A	647	PHE	0	0.033	-0.001	80.056	0.001	0.001	0.000	0.000	0.000	0.000
387	A	648	TYR	0	-0.079	-0.060	78.300	0.000	0.000	0.000	0.000	0.000	0.000
388	A	649	GLN	0	-0.030	-0.012	73.885	0.001	0.001	0.000	0.000	0.000	0.000
389	A	650	LEU	0	-0.090	-0.024	75.440	0.000	0.000	0.000	0.000	0.000	0.000
390	A	651	TYR	0	0.011	0.010	71.026	0.001	0.001	0.000	0.000	0.000	0.000
391	A	652	SER	0	-0.011	-0.014	72.754	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	653	ALA	0	0.019	0.005	69.776	0.001	0.001	0.000	0.000	0.000	0.000
393	A	654	GLY	0	-0.015	0.002	69.428	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	655	GLY	0	0.054	0.029	67.865	0.000	0.000	0.000	0.000	0.000	0.000
395	A	656	MET	0	-0.029	-0.022	62.143	0.001	0.001	0.000	0.000	0.000	0.000
396	A	657	GLY	0	0.007	0.016	61.680	0.000	0.000	0.000	0.000	0.000	0.000
397	A	658	SER	0	-0.029	-0.013	62.730	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	659	LEU	0	-0.017	-0.017	65.564	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	660	ARG	1	0.831	0.877	58.069	-0.073	-0.073	0.000	0.000	0.000	0.000
400	A	661	GLY	0	0.014	0.010	65.701	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	662	PHE	0	-0.053	-0.030	68.569	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	663	ALA	0	0.013	0.004	70.290	0.002	0.002	0.000	0.000	0.000	0.000
403	A	664	GLY	0	0.003	0.006	70.808	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	665	GLY	0	0.005	0.014	71.727	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	666	SER	0	-0.060	-0.043	73.378	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	667	ILE	0	-0.066	-0.034	72.745	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	668	GLY	0	0.075	0.014	74.931	0.001	0.001	0.000	0.000	0.000	0.000
408	A	669	PRO	0	-0.070	-0.037	77.373	0.000	0.000	0.000	0.000	0.000	0.000
409	A	670	LYS	1	0.796	0.903	79.573	-0.039	-0.039	0.000	0.000	0.000	0.000
410	A	671	ALA	0	0.001	0.020	83.481	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	672	ILE	0	-0.050	-0.033	86.289	0.000	0.000	0.000	0.000	0.000	0.000
412	A	673	TYR	0	0.054	0.024	86.723	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	674	TYR	0	-0.062	-0.066	92.198	0.000	0.000	0.000	0.000	0.000	0.000
414	A	675	ARG	1	0.758	0.868	95.740	-0.025	-0.025	0.000	0.000	0.000	0.000
415	A	676	GLU	-1	-0.748	-0.856	98.562	0.024	0.024	0.000	0.000	0.000	0.000
416	A	677	ASP	-1	-0.787	-0.852	101.738	0.024	0.024	0.000	0.000	0.000	0.000
417	A	678	GLY	0	0.022	0.012	98.479	0.000	0.000	0.000	0.000	0.000	0.000
418	A	679	PHE	0	-0.044	-0.031	93.333	0.000	0.000	0.000	0.000	0.000	0.000
419	A	680	LYS	1	0.900	0.951	94.705	-0.025	-0.025	0.000	0.000	0.000	0.000
420	A	681	ALA	0	0.021	0.028	94.019	0.000	0.000	0.000	0.000	0.000	0.000
421	A	682	PRO	0	-0.033	-0.017	89.668	0.001	0.001	0.000	0.000	0.000	0.000
422	A	683	SER	0	0.007	-0.008	87.164	0.000	0.000	0.000	0.000	0.000	0.000
423	A	684	GLN	0	0.015	0.015	82.585	0.000	0.000	0.000	0.000	0.000	0.000
424	A	685	ASP	-1	-0.745	-0.851	82.342	0.038	0.038	0.000	0.000	0.000	0.000
425	A	686	VAL	0	-0.049	-0.021	77.148	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	687	ILE	0	-0.052	-0.007	80.352	0.000	0.000	0.000	0.000	0.000	0.000
427	A	688	GLY	0	0.060	0.033	77.966	0.000	0.000	0.000	0.000	0.000	0.000
428	A	689	GLY	0	-0.036	-0.036	77.019	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	690	ASN	0	0.009	-0.003	76.297	0.001	0.001	0.000	0.000	0.000	0.000
430	A	691	ALA	0	0.000	0.002	73.527	0.000	0.000	0.000	0.000	0.000	0.000
431	A	692	MET	0	-0.009	0.008	68.290	0.000	0.000	0.000	0.000	0.000	0.000
432	A	693	VAL	0	-0.002	0.002	66.673	0.000	0.000	0.000	0.000	0.000	0.000
433	A	694	ASN	0	-0.066	-0.039	63.707	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	695	ALA	0	0.019	0.015	62.069	0.000	0.000	0.000	0.000	0.000	0.000
435	A	696	SER	0	-0.046	-0.041	59.366	0.001	0.001	0.000	0.000	0.000	0.000
436	A	697	LEU	0	0.023	0.020	55.655	0.001	0.001	0.000	0.000	0.000	0.000
437	A	698	GLU	-1	-0.791	-0.860	54.513	0.078	0.078	0.000	0.000	0.000	0.000
438	A	699	LEU	0	0.013	0.023	49.880	0.002	0.002	0.000	0.000	0.000	0.000
439	A	700	ILE	0	-0.012	-0.016	48.390	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	701	ILE	0	-0.013	-0.003	48.540	0.002	0.002	0.000	0.000	0.000	0.000
441	A	702	PRO	0	0.045	0.019	44.995	0.000	0.000	0.000	0.000	0.000	0.000
442	A	703	ALA	0	-0.002	0.010	47.223	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	704	PRO	0	0.042	0.026	48.309	0.005	0.005	0.000	0.000	0.000	0.000
444	A	705	PHE	0	-0.010	-0.009	49.227	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	706	ILE	0	-0.015	-0.004	47.273	0.003	0.003	0.000	0.000	0.000	0.000
446	A	707	SER	0	-0.024	0.014	43.065	0.004	0.004	0.000	0.000	0.000	0.000
447	A	708	ASP	-1	-0.803	-0.923	39.066	0.171	0.171	0.000	0.000	0.000	0.000
448	A	709	LYS	1	0.867	0.923	38.009	-0.185	-0.185	0.000	0.000	0.000	0.000
449	A	710	TYR	0	0.019	0.006	40.673	0.001	0.001	0.000	0.000	0.000	0.000
450	A	711	GLN	0	0.012	0.012	42.576	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	712	HIS	0	0.032	0.021	40.700	0.002	0.002	0.000	0.000	0.000	0.000
452	A	713	ASN	0	0.009	0.003	44.518	0.000	0.000	0.000	0.000	0.000	0.000
453	A	714	VAL	0	0.022	0.015	47.559	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	715	ARG	1	0.865	0.928	46.814	-0.104	-0.104	0.000	0.000	0.000	0.000
455	A	716	THR	0	0.001	0.001	50.591	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	717	SER	0	-0.030	-0.043	51.861	0.003	0.003	0.000	0.000	0.000	0.000
457	A	718	VAL	0	0.008	0.013	54.349	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	719	PHE	0	-0.022	-0.020	56.600	0.001	0.001	0.000	0.000	0.000	0.000
459	A	720	VAL	0	0.003	-0.005	59.094	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	721	ASP	-1	-0.745	-0.805	61.397	0.067	0.067	0.000	0.000	0.000	0.000
461	A	722	ALA	0	-0.007	-0.023	63.830	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	723	ALA	0	0.030	0.013	66.281	0.001	0.001	0.000	0.000	0.000	0.000
463	A	724	THR	0	-0.063	-0.039	68.981	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	725	VAL	0	0.042	0.017	71.748	0.001	0.001	0.000	0.000	0.000	0.000
465	A	726	TRP	0	-0.045	-0.017	72.010	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	727	ASN	0	0.080	0.021	77.545	0.000	0.000	0.000	0.000	0.000	0.000
467	A	728	THR	0	0.001	-0.003	77.410	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	729	LYS	1	0.828	0.895	80.343	-0.032	-0.032	0.000	0.000	0.000	0.000
469	A	730	TRP	0	0.013	0.011	83.427	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	731	LYS	1	0.965	0.973	82.319	-0.030	-0.030	0.000	0.000	0.000	0.000
471	A	732	GLN	0	-0.026	-0.017	86.633	0.000	0.000	0.000	0.000	0.000	0.000
472	A	733	SER	0	-0.024	-0.012	88.314	0.000	0.000	0.000	0.000	0.000	0.000
473	A	734	LYS	1	0.866	0.941	86.286	-0.029	-0.029	0.000	0.000	0.000	0.000
474	A	735	ALA	0	0.022	0.012	89.788	0.000	0.000	0.000	0.000	0.000	0.000
475	A	736	ASP	-1	-0.884	-0.940	92.977	0.025	0.025	0.000	0.000	0.000	0.000
476	A	737	TYR	0	-0.092	-0.068	90.997	0.000	0.000	0.000	0.000	0.000	0.000
477	A	738	PRO	0	0.021	0.000	91.248	0.001	0.001	0.000	0.000	0.000	0.000
478	A	739	ASN	0	-0.039	-0.018	91.487	0.000	0.000	0.000	0.000	0.000	0.000
479	A	740	LEU	0	-0.001	0.012	88.080	0.001	0.001	0.000	0.000	0.000	0.000
480	A	741	PRO	0	-0.027	-0.018	83.640	0.000	0.000	0.000	0.000	0.000	0.000
481	A	742	ASP	-1	-0.765	-0.868	83.425	0.032	0.032	0.000	0.000	0.000	0.000
482	A	743	PHE	0	0.066	0.038	81.629	0.001	0.001	0.000	0.000	0.000	0.000
483	A	744	GLY	0	0.037	0.023	80.679	0.001	0.001	0.000	0.000	0.000	0.000
484	A	745	ASP	-1	-0.888	-0.921	79.085	0.035	0.035	0.000	0.000	0.000	0.000
485	A	746	TYR	0	0.060	0.023	72.553	0.000	0.000	0.000	0.000	0.000	0.000
486	A	747	LYS	1	0.909	0.943	74.538	-0.033	-0.033	0.000	0.000	0.000	0.000
487	A	748	ARG	1	0.821	0.934	75.343	-0.036	-0.036	0.000	0.000	0.000	0.000
488	A	749	VAL	0	0.029	0.007	69.832	0.001	0.001	0.000	0.000	0.000	0.000
489	A	750	ARG	1	0.781	0.892	71.956	-0.043	-0.043	0.000	0.000	0.000	0.000
490	A	751	ALA	0	0.031	0.005	67.558	0.001	0.001	0.000	0.000	0.000	0.000
491	A	752	SER	0	-0.020	-0.034	66.431	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	753	ALA	0	0.040	0.023	63.238	0.001	0.001	0.000	0.000	0.000	0.000
493	A	754	GLY	0	-0.006	-0.002	62.060	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	755	ILE	0	0.007	0.020	57.600	0.002	0.002	0.000	0.000	0.000	0.000
495	A	756	ALA	0	-0.010	-0.008	57.550	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	757	LEU	0	0.013	0.011	54.486	0.003	0.003	0.000	0.000	0.000	0.000
497	A	758	GLN	0	-0.009	-0.012	52.954	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	759	TRP	0	0.009	-0.012	51.414	0.006	0.006	0.000	0.000	0.000	0.000
499	A	760	GLN	0	0.013	0.010	49.646	-0.006	-0.006	0.000	0.000	0.000	0.000
500	A	761	SER	0	-0.001	-0.005	50.586	0.005	0.005	0.000	0.000	0.000	0.000
501	A	762	PRO	0	0.004	-0.023	50.443	0.000	0.000	0.000	0.000	0.000	0.000
502	A	763	ILE	0	0.022	0.030	52.254	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	764	GLY	0	0.029	0.035	54.550	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	765	PRO	0	-0.029	0.009	54.963	0.002	0.002	0.000	0.000	0.000	0.000
505	A	766	LEU	0	0.001	0.001	55.885	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	767	SER	0	-0.076	-0.043	56.549	0.003	0.003	0.000	0.000	0.000	0.000
507	A	768	PHE	0	0.031	0.012	58.417	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	769	SER	0	0.049	0.017	59.803	0.002	0.002	0.000	0.000	0.000	0.000
509	A	770	TYR	0	-0.015	-0.003	62.314	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	771	ALA	0	0.000	0.012	63.520	0.001	0.001	0.000	0.000	0.000	0.000
511	A	772	LYS	1	0.967	0.983	65.927	-0.055	-0.055	0.000	0.000	0.000	0.000
512	A	773	PRO	0	-0.021	-0.013	68.131	0.000	0.000	0.000	0.000	0.000	0.000
513	A	774	ILE	0	-0.053	-0.028	66.361	0.000	0.000	0.000	0.000	0.000	0.000
514	A	775	LYS	1	0.902	0.963	70.459	-0.043	-0.043	0.000	0.000	0.000	0.000
515	A	776	LYS	1	0.980	1.000	73.004	-0.044	-0.044	0.000	0.000	0.000	0.000
516	A	777	TYR	0	-0.063	-0.050	75.504	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	778	ALA	0	0.003	-0.007	79.463	0.001	0.001	0.000	0.000	0.000	0.000
518	A	779	GLY	0	0.026	0.005	81.191	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	780	ASP	-1	-0.777	-0.872	76.107	0.043	0.043	0.000	0.000	0.000	0.000
520	A	781	GLU	-1	-0.800	-0.913	76.576	0.047	0.047	0.000	0.000	0.000	0.000
521	A	782	ILE	0	-0.070	-0.039	72.683	0.001	0.001	0.000	0.000	0.000	0.000
522	A	783	GLU	-1	-0.770	-0.875	70.686	0.054	0.054	0.000	0.000	0.000	0.000
523	A	784	GLN	0	0.006	-0.008	69.371	0.001	0.001	0.000	0.000	0.000	0.000
524	A	785	PHE	0	-0.006	0.008	63.756	0.002	0.002	0.000	0.000	0.000	0.000
525	A	786	GLN	0	-0.063	-0.051	65.804	0.000	0.000	0.000	0.000	0.000	0.000
526	A	787	PHE	0	0.029	-0.009	63.206	0.002	0.002	0.000	0.000	0.000	0.000
527	A	788	THR	0	0.006	-0.003	61.101	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	789	VAL	0	0.016	0.009	60.676	0.003	0.003	0.000	0.000	0.000	0.000
529	A	790	GLY	0	0.022	0.011	59.816	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	791	SER	0	-0.044	-0.026	58.250	0.003	0.003	0.000	0.000	0.000	0.000
531	A	792	THR	0	0.023	-0.004	56.386	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	793	PHE	0	0.000	0.015	57.129	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:262:TYR)