FMO DATABASE

FMODB ID: QN1NY

Calculation Name: 2X6H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X6H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9W1M7

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	548
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12003550.399716
FMO2-HF: Nuclear repulsion	11779080.079626
FMO2-HF: Total energy	-224470.32009
FMO2-MP2: Total energy	-225121.349144

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:291:ALA)

Summations of interaction energy for fragment #1(A:291:ALA)

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.
-4.569	-3.861	11.508	-5.216	-6.999	0.007

Interaction energy analysis for fragmet #1(A:291:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.018

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	293	ILE	0	0.124	0.078	2.831	-2.181	1.036	0.052	-1.689	-1.579	-0.002
4	A	294	ARG	1	0.689	0.856	2.031	0.976	-3.106	11.104	-2.914	-4.108	0.005
5	A	295	ASP	-1	-0.834	-0.925	3.685	-4.118	-3.711	0.019	-0.086	-0.340	0.000
6	A	296	GLN	0	0.035	0.016	5.019	0.736	0.837	-0.001	-0.005	-0.095	0.000
7	A	297	LEU	0	-0.010	-0.011	7.373	0.303	0.303	0.000	0.000	0.000	0.000
8	A	298	HIS	0	0.053	0.045	6.254	0.560	0.560	0.000	0.000	0.000	0.000
9	A	299	THR	0	0.023	-0.001	8.815	0.190	0.190	0.000	0.000	0.000	0.000
10	A	300	ILE	0	0.027	0.020	10.696	0.110	0.110	0.000	0.000	0.000	0.000
11	A	301	VAL	0	0.028	-0.001	12.242	0.076	0.076	0.000	0.000	0.000	0.000
12	A	302	TYR	0	-0.009	-0.002	8.031	0.121	0.121	0.000	0.000	0.000	0.000
13	A	303	ARG	1	0.924	0.939	14.155	0.438	0.438	0.000	0.000	0.000	0.000
14	A	304	TYR	0	-0.010	0.020	16.310	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	305	PRO	0	-0.002	-0.003	16.771	0.024	0.024	0.000	0.000	0.000	0.000
16	A	306	PRO	0	-0.086	-0.034	19.738	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	307	THR	0	-0.011	-0.066	22.467	0.009	0.009	0.000	0.000	0.000	0.000
18	A	308	TYR	0	-0.039	-0.003	20.819	0.005	0.005	0.000	0.000	0.000	0.000
19	A	309	VAL	0	0.041	0.003	22.055	0.005	0.005	0.000	0.000	0.000	0.000
20	A	310	LEU	0	-0.075	-0.040	17.741	0.009	0.009	0.000	0.000	0.000	0.000
21	A	311	SER	0	-0.054	-0.006	16.795	0.001	0.001	0.000	0.000	0.000	0.000
22	A	312	SER	0	0.070	0.002	16.966	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	313	GLU	-1	-0.784	-0.876	14.325	0.282	0.282	0.000	0.000	0.000	0.000
24	A	314	GLU	-1	-0.928	-0.995	12.293	0.243	0.243	0.000	0.000	0.000	0.000
25	A	315	GLN	0	0.164	0.030	12.529	0.064	0.064	0.000	0.000	0.000	0.000
26	A	316	ASP	-1	-0.824	-0.913	13.450	0.493	0.493	0.000	0.000	0.000	0.000
27	A	317	LEU	0	-0.183	-0.085	8.687	0.229	0.229	0.000	0.000	0.000	0.000
28	A	318	VAL	0	0.005	-0.019	9.095	0.229	0.229	0.000	0.000	0.000	0.000
29	A	319	TRP	0	0.018	-0.021	10.625	0.075	0.075	0.000	0.000	0.000	0.000
30	A	320	LYS	1	0.943	0.976	6.926	-1.634	-1.634	0.000	0.000	0.000	0.000
31	A	321	PHE	0	-0.049	-0.032	3.033	-1.321	-0.256	0.334	-0.522	-0.877	0.004
32	A	322	ARG	1	0.869	0.894	8.134	-0.514	-0.514	0.000	0.000	0.000	0.000
33	A	323	PHE	0	0.001	-0.018	11.550	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	324	TYR	0	-0.070	-0.015	6.988	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	325	LEU	0	-0.030	-0.033	5.755	-0.204	-0.204	0.000	0.000	0.000	0.000
36	A	326	SER	0	0.061	0.046	9.847	0.002	0.002	0.000	0.000	0.000	0.000
37	A	327	SER	0	-0.069	-0.047	9.722	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	328	HIS	0	0.003	0.007	11.691	0.002	0.002	0.000	0.000	0.000	0.000
39	A	329	LYS	1	0.925	0.942	15.030	0.189	0.189	0.000	0.000	0.000	0.000
40	A	330	LYS	1	0.960	0.990	15.948	0.221	0.221	0.000	0.000	0.000	0.000
41	A	331	ALA	0	-0.013	-0.020	12.912	0.015	0.015	0.000	0.000	0.000	0.000
42	A	332	LEU	0	-0.006	0.006	14.560	0.049	0.049	0.000	0.000	0.000	0.000
43	A	333	THR	0	0.004	0.003	17.375	0.030	0.030	0.000	0.000	0.000	0.000
44	A	334	LYS	1	0.873	0.929	15.033	0.117	0.117	0.000	0.000	0.000	0.000
45	A	335	PHE	0	0.000	-0.009	14.642	0.034	0.034	0.000	0.000	0.000	0.000
46	A	336	LEU	0	-0.013	-0.037	16.299	0.030	0.030	0.000	0.000	0.000	0.000
47	A	337	LYS	1	0.927	0.985	19.224	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	338	CYM	-1	-0.978	-0.826	17.460	0.226	0.226	0.000	0.000	0.000	0.000
49	A	339	ILE	0	0.014	0.045	18.959	0.012	0.012	0.000	0.000	0.000	0.000
50	A	340	ASN	0	-0.103	-0.061	21.374	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	341	TRP	0	0.052	0.033	23.007	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	342	LYS	1	0.927	0.937	24.980	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	343	LEU	0	0.007	0.020	25.110	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	344	GLU	-1	-0.892	-0.954	26.360	0.121	0.121	0.000	0.000	0.000	0.000
55	A	345	ASP	-1	-0.925	-0.961	25.294	0.218	0.218	0.000	0.000	0.000	0.000
56	A	346	GLU	-1	-0.881	-0.947	20.760	0.309	0.309	0.000	0.000	0.000	0.000
57	A	347	VAL	0	-0.035	-0.015	22.514	0.001	0.001	0.000	0.000	0.000	0.000
58	A	348	THR	0	-0.009	-0.019	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	349	GLN	0	0.009	0.009	17.447	0.017	0.017	0.000	0.000	0.000	0.000
60	A	350	ALA	0	0.017	0.006	19.857	0.006	0.006	0.000	0.000	0.000	0.000
61	A	351	LEU	0	-0.041	-0.027	20.935	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	352	TRP	0	-0.005	0.009	18.594	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	353	MET	0	-0.024	0.008	14.191	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	354	LEU	0	-0.021	-0.001	19.014	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	355	ALA	0	-0.060	-0.030	21.223	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	356	ASN	0	-0.054	-0.023	19.127	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	357	TRP	0	-0.020	0.002	13.520	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	358	ALA	0	-0.004	0.006	17.278	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	359	PRO	0	-0.005	-0.004	18.949	0.004	0.004	0.000	0.000	0.000	0.000
70	A	360	MET	0	-0.006	-0.001	21.550	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	361	ASP	-1	-0.803	-0.880	22.360	-0.138	-0.138	0.000	0.000	0.000	0.000
72	A	362	VAL	0	0.051	0.018	24.552	0.010	0.010	0.000	0.000	0.000	0.000
73	A	363	GLU	-1	-0.821	-0.935	25.658	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	364	ASP	-1	-0.897	-0.949	22.018	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	365	ALA	0	-0.034	-0.030	24.645	0.015	0.015	0.000	0.000	0.000	0.000
76	A	366	LEU	0	-0.020	-0.009	26.891	0.011	0.011	0.000	0.000	0.000	0.000
77	A	367	GLU	-1	-0.892	-0.949	23.539	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	368	LEU	0	-0.077	-0.043	23.841	0.010	0.010	0.000	0.000	0.000	0.000
79	A	369	LEU	0	-0.065	-0.028	27.799	0.008	0.008	0.000	0.000	0.000	0.000
80	A	370	SER	0	0.004	0.014	28.886	0.004	0.004	0.000	0.000	0.000	0.000
81	A	371	PRO	0	0.029	0.008	31.343	0.006	0.006	0.000	0.000	0.000	0.000
82	A	372	THR	0	-0.036	-0.022	28.088	0.006	0.006	0.000	0.000	0.000	0.000
83	A	373	PHE	0	0.002	0.013	23.464	0.013	0.013	0.000	0.000	0.000	0.000
84	A	374	THR	0	0.057	0.013	28.869	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	375	HIS	0	0.029	0.021	28.244	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	376	PRO	0	0.084	0.026	30.123	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	377	GLN	0	-0.044	-0.017	28.138	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	378	VAL	0	0.069	0.023	25.988	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	379	ARG	1	0.880	0.943	27.634	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	380	LYS	1	0.935	0.979	30.845	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	381	TYR	0	0.037	0.016	23.244	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	382	ALA	0	0.061	0.036	28.342	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	383	VAL	0	-0.012	0.002	29.236	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	384	SER	0	-0.074	-0.043	29.160	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	385	ARG	1	0.887	0.939	25.544	0.041	0.041	0.000	0.000	0.000	0.000
96	A	386	LEU	0	-0.002	0.005	29.230	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	387	ALA	0	-0.045	-0.019	32.320	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	388	GLN	0	-0.053	-0.016	28.701	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	389	ALA	0	0.022	0.016	32.153	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	390	PRO	0	0.022	0.024	33.208	0.007	0.007	0.000	0.000	0.000	0.000
101	A	391	ASP	-1	-0.825	-0.942	36.382	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	392	GLU	-1	-0.975	-0.986	38.384	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	393	ASP	-1	-0.928	-0.961	32.853	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	394	LEU	0	-0.034	-0.023	35.396	0.002	0.002	0.000	0.000	0.000	0.000
105	A	395	LEU	0	-0.031	-0.010	37.143	0.004	0.004	0.000	0.000	0.000	0.000
106	A	396	LEU	0	-0.023	-0.011	35.107	0.002	0.002	0.000	0.000	0.000	0.000
107	A	397	TYR	0	0.032	0.024	30.888	0.002	0.002	0.000	0.000	0.000	0.000
108	A	398	LEU	0	0.004	0.021	36.512	0.004	0.004	0.000	0.000	0.000	0.000
109	A	399	LEU	0	0.013	0.009	39.497	0.004	0.004	0.000	0.000	0.000	0.000
110	A	400	GLN	0	0.081	0.028	35.083	0.001	0.001	0.000	0.000	0.000	0.000
111	A	401	LEU	0	-0.033	-0.004	34.659	0.004	0.004	0.000	0.000	0.000	0.000
112	A	402	VAL	0	0.021	0.006	37.767	0.004	0.004	0.000	0.000	0.000	0.000
113	A	403	GLN	0	0.037	0.063	38.635	0.006	0.006	0.000	0.000	0.000	0.000
114	A	404	ALA	0	0.016	0.000	35.471	0.003	0.003	0.000	0.000	0.000	0.000
115	A	405	LEU	0	-0.054	-0.026	37.206	0.004	0.004	0.000	0.000	0.000	0.000
116	A	406	LYS	1	0.851	0.926	39.879	0.004	0.004	0.000	0.000	0.000	0.000
117	A	407	TYR	0	-0.027	-0.040	35.432	0.003	0.003	0.000	0.000	0.000	0.000
118	A	408	GLU	-1	-0.925	-0.948	36.283	0.018	0.018	0.000	0.000	0.000	0.000
119	A	409	ASP	-1	-0.864	-0.915	37.870	0.038	0.038	0.000	0.000	0.000	0.000
120	A	410	PRO	0	0.063	0.009	39.791	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	411	ARG	1	0.947	0.972	42.684	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	412	HIS	0	0.025	-0.001	37.129	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	413	ILE	0	0.030	0.017	42.114	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	414	VAL	0	-0.013	-0.018	44.890	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	415	HIS	0	-0.037	-0.013	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	416	LEU	0	0.004	0.005	45.147	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	417	HIS	0	0.028	-0.013	47.331	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	418	GLY	0	-0.050	-0.016	50.207	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	419	CYS	0	-0.070	-0.036	48.350	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	420	ILE	0	-0.030	-0.009	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	421	PHE	0	-0.050	-0.011	52.786	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	532	ASN	0	0.032	0.011	36.020	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	533	LEU	0	0.100	0.061	35.285	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	534	CYS	0	0.030	0.016	37.498	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	535	THR	0	-0.097	-0.060	40.162	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	536	PHE	0	0.044	0.019	36.527	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	537	LEU	0	0.019	0.015	38.735	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	538	ILE	0	0.015	0.020	41.449	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	539	GLN	0	-0.021	-0.012	42.124	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	540	ARG	1	0.917	0.938	36.358	0.031	0.031	0.000	0.000	0.000	0.000
141	A	541	ALA	0	-0.010	0.014	42.782	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	542	CYS	0	-0.101	-0.063	45.352	0.000	0.000	0.000	0.000	0.000	0.000
143	A	543	THR	0	-0.073	-0.029	43.764	0.000	0.000	0.000	0.000	0.000	0.000
144	A	544	ASN	0	0.025	0.015	44.115	0.000	0.000	0.000	0.000	0.000	0.000
145	A	545	ALA	0	0.063	0.019	46.869	0.001	0.001	0.000	0.000	0.000	0.000
146	A	546	THR	0	0.028	0.015	46.351	0.001	0.001	0.000	0.000	0.000	0.000
147	A	547	LEU	0	0.069	0.016	41.331	0.001	0.001	0.000	0.000	0.000	0.000
148	A	548	ALA	0	0.001	0.002	45.444	0.002	0.002	0.000	0.000	0.000	0.000
149	A	549	ASN	0	-0.038	0.003	48.263	0.002	0.002	0.000	0.000	0.000	0.000
150	A	550	TYR	0	-0.015	-0.023	45.371	0.001	0.001	0.000	0.000	0.000	0.000
151	A	551	PHE	0	0.017	0.018	43.692	0.001	0.001	0.000	0.000	0.000	0.000
152	A	552	TYR	0	0.011	0.000	46.348	0.002	0.002	0.000	0.000	0.000	0.000
153	A	553	TRP	0	-0.041	-0.051	49.762	0.002	0.002	0.000	0.000	0.000	0.000
154	A	554	TYR	0	0.024	0.002	43.187	0.000	0.000	0.000	0.000	0.000	0.000
155	A	555	LEU	0	0.000	0.006	45.764	0.002	0.002	0.000	0.000	0.000	0.000
156	A	556	SER	0	-0.060	-0.038	48.523	0.002	0.002	0.000	0.000	0.000	0.000
157	A	557	ILE	0	-0.045	-0.005	47.956	0.001	0.001	0.000	0.000	0.000	0.000
158	A	558	GLU	-1	-0.912	-0.965	46.065	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	559	VAL	0	-0.091	-0.025	49.485	0.002	0.002	0.000	0.000	0.000	0.000
160	A	560	GLU	-1	-0.842	-0.882	52.290	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	561	GLU	-1	-0.954	-0.987	53.964	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	562	VAL	0	0.005	0.007	50.294	0.000	0.000	0.000	0.000	0.000	0.000
163	A	563	GLU	-1	-0.879	-0.960	51.727	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	564	SER	0	-0.042	-0.008	50.626	0.000	0.000	0.000	0.000	0.000	0.000
165	A	565	VAL	0	-0.035	-0.005	52.751	0.002	0.002	0.000	0.000	0.000	0.000
166	A	566	ARG	1	0.851	0.919	53.361	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	567	LYS	1	0.997	0.963	47.764	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	568	GLN	0	-0.031	-0.012	44.389	0.002	0.002	0.000	0.000	0.000	0.000
169	A	569	ASP	-1	-0.841	-0.917	47.465	0.003	0.003	0.000	0.000	0.000	0.000
170	A	570	GLU	-1	-0.852	-0.927	49.220	0.009	0.009	0.000	0.000	0.000	0.000
171	A	571	ARG	1	0.920	0.980	47.094	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	572	ALA	0	0.029	0.009	45.664	0.000	0.000	0.000	0.000	0.000	0.000
173	A	573	HIS	0	0.062	0.042	47.029	0.000	0.000	0.000	0.000	0.000	0.000
174	A	574	ASP	-1	-0.876	-0.949	50.214	0.008	0.008	0.000	0.000	0.000	0.000
175	A	575	MET	0	-0.099	-0.029	43.606	0.000	0.000	0.000	0.000	0.000	0.000
176	A	576	TYR	0	0.049	-0.061	42.603	0.000	0.000	0.000	0.000	0.000	0.000
177	A	577	ALA	0	-0.012	0.000	48.336	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	578	MET	0	-0.037	-0.016	48.999	0.000	0.000	0.000	0.000	0.000	0.000
179	A	579	VAL	0	0.015	0.006	45.336	0.000	0.000	0.000	0.000	0.000	0.000
180	A	580	LEU	0	0.026	0.011	48.349	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	581	LYS	1	0.881	0.949	51.078	0.000	0.000	0.000	0.000	0.000	0.000
182	A	582	MET	0	-0.002	0.026	47.412	0.000	0.000	0.000	0.000	0.000	0.000
183	A	583	PHE	0	0.014	-0.007	48.396	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	584	LEU	0	-0.001	-0.014	50.345	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	585	LYS	1	0.950	0.994	53.783	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	586	VAL	0	0.007	-0.001	49.533	0.000	0.000	0.000	0.000	0.000	0.000
187	A	587	LEU	0	-0.042	-0.023	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	588	GLU	-1	-0.998	-0.996	53.856	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	589	ASN	0	-0.006	-0.017	55.430	0.000	0.000	0.000	0.000	0.000	0.000
190	A	590	GLY	0	0.035	0.049	53.922	0.000	0.000	0.000	0.000	0.000	0.000
191	A	591	ASN	0	-0.040	-0.048	52.623	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	592	PHE	0	-0.004	-0.011	56.602	0.000	0.000	0.000	0.000	0.000	0.000
193	A	593	ASN	0	0.048	0.015	52.834	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	594	LEU	0	-0.017	0.014	50.321	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	595	ARG	1	0.990	1.013	53.913	0.006	0.006	0.000	0.000	0.000	0.000
196	A	596	GLY	0	0.008	0.007	57.175	0.000	0.000	0.000	0.000	0.000	0.000
197	A	597	ILE	0	0.017	0.011	50.603	0.000	0.000	0.000	0.000	0.000	0.000
198	A	598	PHE	0	0.031	0.019	54.822	0.000	0.000	0.000	0.000	0.000	0.000
199	A	599	TYR	0	-0.026	-0.034	56.694	0.000	0.000	0.000	0.000	0.000	0.000
200	A	600	ASN	0	0.004	-0.007	56.433	0.000	0.000	0.000	0.000	0.000	0.000
201	A	601	LEU	0	0.029	0.028	52.478	0.000	0.000	0.000	0.000	0.000	0.000
202	A	602	ARG	1	0.945	0.972	56.651	0.008	0.008	0.000	0.000	0.000	0.000
203	A	603	LYS	1	0.938	0.980	60.091	0.014	0.014	0.000	0.000	0.000	0.000
204	A	604	GLN	0	0.060	0.042	54.028	0.001	0.001	0.000	0.000	0.000	0.000
205	A	605	ARG	1	0.894	0.961	56.332	0.010	0.010	0.000	0.000	0.000	0.000
206	A	606	ARG	0	0.030	0.003	59.874	0.001	0.001	0.000	0.000	0.000	0.000
207	A	607	PHE	0	-0.013	0.001	61.505	0.000	0.000	0.000	0.000	0.000	0.000
208	A	608	ILE	0	0.003	-0.003	57.894	0.000	0.000	0.000	0.000	0.000	0.000
209	A	609	ASP	-1	-0.850	-0.927	61.532	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	610	GLU	-1	-0.800	-0.888	63.854	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	611	LEU	0	-0.019	0.001	62.024	0.000	0.000	0.000	0.000	0.000	0.000
212	A	612	VAL	0	-0.009	-0.009	61.563	0.000	0.000	0.000	0.000	0.000	0.000
213	A	613	LYS	1	0.799	0.889	64.586	0.009	0.009	0.000	0.000	0.000	0.000
214	A	614	LEU	0	0.022	0.021	68.195	0.000	0.000	0.000	0.000	0.000	0.000
215	A	615	VAL	0	0.043	0.013	64.170	0.000	0.000	0.000	0.000	0.000	0.000
216	A	616	LYS	1	0.946	0.968	64.852	0.009	0.009	0.000	0.000	0.000	0.000
217	A	617	LEU	0	-0.053	-0.015	68.494	0.001	0.001	0.000	0.000	0.000	0.000
218	A	618	VAL	0	-0.032	-0.005	69.182	0.000	0.000	0.000	0.000	0.000	0.000
219	A	619	ALA	0	-0.043	-0.028	67.652	0.000	0.000	0.000	0.000	0.000	0.000
220	A	620	LYS	1	0.931	0.961	69.652	0.008	0.008	0.000	0.000	0.000	0.000
221	A	621	GLU	-1	-0.928	-0.954	72.897	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	622	PRO	0	-0.014	0.010	74.133	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	623	GLY	0	0.021	-0.007	74.961	0.000	0.000	0.000	0.000	0.000	0.000
224	A	624	ASN	0	0.015	-0.003	72.877	0.000	0.000	0.000	0.000	0.000	0.000
225	A	625	ARG	1	1.008	0.986	67.021	0.020	0.020	0.000	0.000	0.000	0.000
226	A	626	ASN	0	0.039	-0.008	70.800	0.000	0.000	0.000	0.000	0.000	0.000
227	A	627	LYS	1	1.032	1.033	73.296	0.012	0.012	0.000	0.000	0.000	0.000
228	A	628	LYS	1	0.899	0.972	70.321	0.013	0.013	0.000	0.000	0.000	0.000
229	A	629	THR	0	-0.024	-0.007	69.698	0.000	0.000	0.000	0.000	0.000	0.000
230	A	630	GLU	-1	-0.864	-0.931	71.356	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	631	LYS	1	0.901	0.970	73.622	0.011	0.011	0.000	0.000	0.000	0.000
232	A	632	PHE	0	0.018	-0.011	65.780	0.000	0.000	0.000	0.000	0.000	0.000
233	A	633	GLN	0	0.004	-0.007	71.561	0.001	0.001	0.000	0.000	0.000	0.000
234	A	634	LYS	1	0.878	0.942	72.959	0.012	0.012	0.000	0.000	0.000	0.000
235	A	635	LEU	0	-0.013	-0.015	72.481	0.000	0.000	0.000	0.000	0.000	0.000
236	A	636	LEU	0	-0.038	-0.004	68.463	0.000	0.000	0.000	0.000	0.000	0.000
237	A	637	ALA	0	-0.011	-0.012	72.092	0.000	0.000	0.000	0.000	0.000	0.000
238	A	638	GLU	-1	-0.928	-0.965	75.214	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	639	GLN	0	0.018	0.012	75.287	0.000	0.000	0.000	0.000	0.000	0.000
240	A	640	ASP	-1	-0.975	-0.986	75.384	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	641	MET	0	0.043	0.048	75.273	0.000	0.000	0.000	0.000	0.000	0.000
242	A	642	PHE	0	-0.081	-0.048	71.060	0.000	0.000	0.000	0.000	0.000	0.000
243	A	643	LYS	1	0.896	0.934	69.966	0.007	0.007	0.000	0.000	0.000	0.000
244	A	644	VAL	0	-0.014	0.009	66.965	0.000	0.000	0.000	0.000	0.000	0.000
245	A	645	ASN	0	0.049	0.006	70.138	0.000	0.000	0.000	0.000	0.000	0.000
246	A	646	PHE	0	0.055	0.010	66.185	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	647	THR	0	-0.041	-0.005	69.365	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	648	ASN	0	-0.012	-0.026	70.398	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	649	PHE	0	-0.049	0.003	63.912	0.001	0.001	0.000	0.000	0.000	0.000
250	A	650	GLU	-1	-0.940	-0.978	66.502	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	651	PRO	0	0.000	-0.012	62.508	0.000	0.000	0.000	0.000	0.000	0.000
252	A	652	ILE	0	-0.061	-0.018	59.049	0.001	0.001	0.000	0.000	0.000	0.000
253	A	653	PRO	0	-0.023	0.005	55.082	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	654	PHE	0	0.027	0.011	55.064	0.001	0.001	0.000	0.000	0.000	0.000
255	A	655	PRO	0	0.010	0.002	53.460	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	656	LEU	0	-0.020	-0.006	50.606	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	657	ASP	-1	-0.882	-0.960	50.270	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	658	PRO	0	-0.024	-0.007	49.434	0.001	0.001	0.000	0.000	0.000	0.000
259	A	659	GLU	-1	-0.916	-0.970	49.951	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	660	ILE	0	-0.059	0.018	52.707	0.000	0.000	0.000	0.000	0.000	0.000
261	A	661	TYR	0	-0.008	-0.016	56.041	0.002	0.002	0.000	0.000	0.000	0.000
262	A	662	ILE	0	-0.026	-0.022	59.098	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	663	THR	0	-0.020	-0.033	61.662	0.001	0.001	0.000	0.000	0.000	0.000
264	A	664	LYS	1	0.965	0.995	65.199	0.018	0.018	0.000	0.000	0.000	0.000
265	A	665	ILE	0	0.013	0.014	65.180	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	666	VAL	0	0.020	0.006	67.291	0.001	0.001	0.000	0.000	0.000	0.000
267	A	667	PRO	0	-0.001	-0.003	69.226	0.000	0.000	0.000	0.000	0.000	0.000
268	A	668	MET	0	0.046	0.007	71.227	0.000	0.000	0.000	0.000	0.000	0.000
269	A	669	ARG	1	0.943	0.985	65.209	0.023	0.023	0.000	0.000	0.000	0.000
270	A	670	THR	0	-0.122	-0.025	66.616	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	671	SER	0	0.064	0.019	65.692	0.000	0.000	0.000	0.000	0.000	0.000
272	A	672	LEU	0	-0.009	-0.005	64.943	0.000	0.000	0.000	0.000	0.000	0.000
273	A	673	PHE	0	-0.018	-0.011	59.484	0.000	0.000	0.000	0.000	0.000	0.000
274	A	674	LYS	1	0.958	0.961	59.813	0.027	0.027	0.000	0.000	0.000	0.000
275	A	675	SER	0	-0.046	-0.009	59.685	0.000	0.000	0.000	0.000	0.000	0.000
276	A	676	ALA	0	0.073	0.041	61.227	0.001	0.001	0.000	0.000	0.000	0.000
277	A	677	LEU	0	0.033	0.057	58.286	0.001	0.001	0.000	0.000	0.000	0.000
278	A	678	MET	0	-0.047	-0.037	61.857	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	679	PRO	0	-0.011	0.005	59.327	0.001	0.001	0.000	0.000	0.000	0.000
280	A	680	ALA	0	0.051	0.028	61.514	0.000	0.000	0.000	0.000	0.000	0.000
281	A	681	LYS	1	0.913	0.969	60.816	0.026	0.026	0.000	0.000	0.000	0.000
282	A	682	LEU	0	-0.034	-0.032	61.516	0.001	0.001	0.000	0.000	0.000	0.000
283	A	683	THR	0	-0.007	-0.004	62.036	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	684	PHE	0	0.007	-0.016	60.257	0.001	0.001	0.000	0.000	0.000	0.000
285	A	685	VAL	0	0.031	0.016	63.713	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	686	THR	0	-0.022	-0.008	59.603	0.001	0.001	0.000	0.000	0.000	0.000
287	A	687	SER	0	-0.002	-0.008	60.635	0.000	0.000	0.000	0.000	0.000	0.000
288	A	688	ILE	0	0.025	0.011	58.416	0.000	0.000	0.000	0.000	0.000	0.000
289	A	689	ALA	0	-0.014	-0.010	62.620	0.000	0.000	0.000	0.000	0.000	0.000
290	A	690	HIS	0	-0.019	-0.009	65.493	0.000	0.000	0.000	0.000	0.000	0.000
291	A	691	HIS	0	0.019	0.020	59.390	0.001	0.001	0.000	0.000	0.000	0.000
292	A	692	GLU	-1	-0.908	-0.957	62.292	-0.024	-0.024	0.000	0.000	0.000	0.000
293	A	693	TYR	0	-0.002	0.011	53.463	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	694	ALA	0	0.001	-0.010	58.490	0.001	0.001	0.000	0.000	0.000	0.000
295	A	695	ALA	0	-0.038	-0.004	56.750	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	696	ILE	0	-0.024	-0.014	55.692	0.001	0.001	0.000	0.000	0.000	0.000
297	A	697	PHE	0	0.012	0.009	57.479	0.000	0.000	0.000	0.000	0.000	0.000
298	A	698	LYS	1	0.954	0.976	54.281	0.024	0.024	0.000	0.000	0.000	0.000
299	A	699	HIS	0	0.001	-0.006	58.355	0.001	0.001	0.000	0.000	0.000	0.000
300	A	700	GLY	0	-0.018	-0.045	58.643	0.001	0.001	0.000	0.000	0.000	0.000
301	A	701	ASP	-1	-0.909	-0.957	54.205	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	702	ASP	-1	-0.816	-0.888	51.215	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	703	LEU	0	-0.001	0.003	50.709	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	704	ARG	1	0.900	0.919	46.662	0.010	0.010	0.000	0.000	0.000	0.000
305	A	705	GLN	0	0.008	-0.001	44.959	0.000	0.000	0.000	0.000	0.000	0.000
306	A	706	ASP	-1	-0.857	-0.936	44.769	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	707	GLN	0	0.004	0.008	45.085	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	708	LEU	0	0.000	0.021	38.524	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	709	ILE	0	0.024	0.009	40.740	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	710	LEU	0	0.014	0.003	41.485	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	711	GLN	0	-0.091	-0.033	37.254	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	712	MET	0	0.031	0.003	34.028	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	713	ILE	0	-0.027	-0.008	37.389	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	714	THR	0	-0.041	-0.063	39.062	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	715	LEU	0	-0.030	-0.011	32.490	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	716	MET	0	0.018	0.008	34.267	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	717	ASP	-1	-0.844	-0.909	35.250	-0.080	-0.080	0.000	0.000	0.000	0.000
318	A	718	LYS	1	0.948	0.960	34.983	0.064	0.064	0.000	0.000	0.000	0.000
319	A	719	LEU	0	-0.050	-0.007	29.639	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	720	LEU	0	0.009	0.009	32.022	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	721	ARG	1	0.904	0.936	34.085	0.074	0.074	0.000	0.000	0.000	0.000
322	A	722	ARG	1	0.885	0.966	27.995	0.121	0.121	0.000	0.000	0.000	0.000
323	A	723	GLU	-1	-0.872	-0.929	28.289	-0.167	-0.167	0.000	0.000	0.000	0.000
324	A	724	ASN	0	-0.060	-0.034	31.596	0.003	0.003	0.000	0.000	0.000	0.000
325	A	725	LEU	0	-0.044	-0.015	34.011	0.003	0.003	0.000	0.000	0.000	0.000
326	A	726	ASP	-1	-0.870	-0.944	36.347	-0.074	-0.074	0.000	0.000	0.000	0.000
327	A	727	LEU	0	-0.023	-0.032	37.481	0.002	0.002	0.000	0.000	0.000	0.000
328	A	728	LYS	1	0.891	0.949	41.270	0.074	0.074	0.000	0.000	0.000	0.000
329	A	729	LEU	0	0.015	0.025	39.555	0.004	0.004	0.000	0.000	0.000	0.000
330	A	730	THR	0	-0.012	-0.022	43.871	0.000	0.000	0.000	0.000	0.000	0.000
331	A	731	PRO	0	-0.023	0.010	42.464	0.002	0.002	0.000	0.000	0.000	0.000
332	A	732	TYR	0	0.004	0.012	44.748	0.001	0.001	0.000	0.000	0.000	0.000
333	A	733	LYS	1	0.974	0.981	46.732	0.040	0.040	0.000	0.000	0.000	0.000
334	A	734	VAL	0	0.041	0.011	47.626	0.001	0.001	0.000	0.000	0.000	0.000
335	A	735	LEU	0	-0.012	0.007	48.134	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	736	ALA	0	-0.002	-0.016	49.747	0.000	0.000	0.000	0.000	0.000	0.000
337	A	737	THR	0	-0.053	-0.028	51.551	0.000	0.000	0.000	0.000	0.000	0.000
338	A	738	SER	0	-0.028	-0.047	53.444	0.001	0.001	0.000	0.000	0.000	0.000
339	A	739	SER	0	0.046	0.008	53.188	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	740	LYS	1	0.883	0.960	54.374	0.010	0.010	0.000	0.000	0.000	0.000
341	A	741	HIS	0	-0.023	-0.021	56.489	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	742	GLY	0	0.040	0.025	54.181	0.000	0.000	0.000	0.000	0.000	0.000
343	A	743	PHE	0	-0.033	-0.014	53.892	0.000	0.000	0.000	0.000	0.000	0.000
344	A	744	LEU	0	0.027	0.010	51.232	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	745	GLN	0	0.020	-0.002	49.964	0.000	0.000	0.000	0.000	0.000	0.000
346	A	746	TYR	0	-0.004	0.000	53.181	0.000	0.000	0.000	0.000	0.000	0.000
347	A	747	VAL	0	0.009	0.010	51.002	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	748	ASP	-1	-0.922	-0.964	54.475	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	749	SER	0	-0.077	-0.042	54.665	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	750	CYS	0	-0.034	-0.015	56.666	0.002	0.002	0.000	0.000	0.000	0.000
351	A	751	THR	0	-0.022	0.012	56.486	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	752	VAL	0	0.088	0.025	54.037	0.000	0.000	0.000	0.000	0.000	0.000
353	A	753	ALA	0	0.051	0.020	57.106	0.000	0.000	0.000	0.000	0.000	0.000
354	A	754	GLU	-1	-0.899	-0.957	60.054	-0.028	-0.028	0.000	0.000	0.000	0.000
355	A	755	VAL	0	-0.026	-0.009	58.218	0.001	0.001	0.000	0.000	0.000	0.000
356	A	756	LEU	0	-0.039	-0.017	58.541	0.000	0.000	0.000	0.000	0.000	0.000
357	A	757	ALA	0	-0.018	0.011	61.936	0.001	0.001	0.000	0.000	0.000	0.000
358	A	758	ARG	1	0.842	0.926	64.654	0.027	0.027	0.000	0.000	0.000	0.000
359	A	759	GLU	-1	-0.896	-0.973	63.346	-0.031	-0.031	0.000	0.000	0.000	0.000
360	A	760	GLY	0	-0.011	0.006	64.018	0.000	0.000	0.000	0.000	0.000	0.000
361	A	761	ASN	0	0.044	0.003	59.911	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	762	ILE	0	0.091	0.034	54.484	0.000	0.000	0.000	0.000	0.000	0.000
363	A	763	HIS	0	0.018	0.016	54.848	0.002	0.002	0.000	0.000	0.000	0.000
364	A	764	ASN	0	-0.046	-0.025	58.688	0.000	0.000	0.000	0.000	0.000	0.000
365	A	765	PHE	0	0.004	0.013	56.636	0.001	0.001	0.000	0.000	0.000	0.000
366	A	766	PHE	0	0.029	-0.002	53.252	0.000	0.000	0.000	0.000	0.000	0.000
367	A	767	ARG	1	0.907	0.973	58.636	0.040	0.040	0.000	0.000	0.000	0.000
368	A	768	LYS	1	0.910	0.965	61.230	0.032	0.032	0.000	0.000	0.000	0.000
369	A	769	HIS	0	-0.094	-0.053	59.878	0.002	0.002	0.000	0.000	0.000	0.000
370	A	770	HIS	0	-0.007	0.001	57.299	0.000	0.000	0.000	0.000	0.000	0.000
371	A	771	PRO	0	-0.006	0.024	59.439	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	772	CYS	0	-0.039	-0.041	58.098	0.000	0.000	0.000	0.000	0.000	0.000
373	A	773	ASP	-1	-0.882	-0.943	60.729	-0.039	-0.039	0.000	0.000	0.000	0.000
374	A	774	ASN	0	-0.055	-0.027	59.420	0.001	0.001	0.000	0.000	0.000	0.000
375	A	775	GLY	0	-0.004	0.012	57.471	0.000	0.000	0.000	0.000	0.000	0.000
376	A	776	PRO	0	-0.016	-0.017	52.930	0.000	0.000	0.000	0.000	0.000	0.000
377	A	777	TYR	0	0.000	-0.002	53.259	0.001	0.001	0.000	0.000	0.000	0.000
378	A	778	GLY	0	0.053	0.030	58.324	0.002	0.002	0.000	0.000	0.000	0.000
379	A	779	ILE	0	-0.077	-0.028	55.909	0.002	0.002	0.000	0.000	0.000	0.000
380	A	780	SER	0	0.069	0.029	55.674	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	781	ALA	0	0.041	0.014	51.394	0.000	0.000	0.000	0.000	0.000	0.000
382	A	782	GLU	-1	-0.864	-0.936	49.883	-0.056	-0.056	0.000	0.000	0.000	0.000
383	A	783	VAL	0	0.050	0.030	49.980	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	784	MET	0	-0.034	-0.012	51.201	0.001	0.001	0.000	0.000	0.000	0.000
385	A	785	ASP	-1	-0.863	-0.929	45.669	-0.078	-0.078	0.000	0.000	0.000	0.000
386	A	786	THR	0	-0.047	-0.038	46.358	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	787	TYR	0	-0.010	0.021	47.125	0.000	0.000	0.000	0.000	0.000	0.000
388	A	788	ILE	0	0.007	-0.001	44.425	0.000	0.000	0.000	0.000	0.000	0.000
389	A	789	LYS	1	0.861	0.943	41.736	0.081	0.081	0.000	0.000	0.000	0.000
390	A	790	SER	0	-0.010	-0.040	42.671	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	791	CYS	0	-0.022	-0.002	44.420	0.002	0.002	0.000	0.000	0.000	0.000
392	A	792	ALA	0	0.005	0.004	40.244	0.001	0.001	0.000	0.000	0.000	0.000
393	A	793	GLY	0	0.016	0.002	39.345	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	794	TYR	0	0.023	-0.002	40.120	0.000	0.000	0.000	0.000	0.000	0.000
395	A	795	CYS	0	-0.030	0.018	41.545	0.003	0.003	0.000	0.000	0.000	0.000
396	A	796	VAL	0	0.003	0.007	35.348	0.001	0.001	0.000	0.000	0.000	0.000
397	A	797	ILE	0	0.008	-0.014	37.252	0.001	0.001	0.000	0.000	0.000	0.000
398	A	798	THR	0	-0.032	-0.039	38.761	0.004	0.004	0.000	0.000	0.000	0.000
399	A	799	TYR	0	-0.030	-0.012	34.407	0.005	0.005	0.000	0.000	0.000	0.000
400	A	800	LEU	0	-0.014	-0.008	32.751	0.001	0.001	0.000	0.000	0.000	0.000
401	A	801	LEU	0	0.000	0.009	36.205	0.002	0.002	0.000	0.000	0.000	0.000
402	A	802	GLY	0	0.020	0.012	38.611	0.005	0.005	0.000	0.000	0.000	0.000
403	A	803	VAL	0	-0.043	-0.007	40.819	0.004	0.004	0.000	0.000	0.000	0.000
404	A	804	GLY	0	0.000	-0.008	44.036	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	805	ASP	-1	-0.916	-1.003	47.057	-0.027	-0.027	0.000	0.000	0.000	0.000
406	A	806	ARG	1	0.740	0.890	47.369	0.036	0.036	0.000	0.000	0.000	0.000
407	A	807	HIS	0	0.018	-0.008	50.723	0.000	0.000	0.000	0.000	0.000	0.000
408	A	808	LEU	0	0.069	0.023	53.867	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	809	ASP	-1	-0.952	-0.946	56.141	-0.028	-0.028	0.000	0.000	0.000	0.000
410	A	810	ASN	0	-0.001	-0.017	51.536	0.000	0.000	0.000	0.000	0.000	0.000
411	A	811	LEU	0	-0.090	-0.022	48.990	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	812	LEU	0	-0.041	-0.032	51.731	0.002	0.002	0.000	0.000	0.000	0.000
413	A	813	LEU	0	0.027	0.004	52.195	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	814	THR	0	-0.005	-0.007	52.484	0.001	0.001	0.000	0.000	0.000	0.000
415	A	815	THR	0	0.041	0.017	54.952	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	816	ASN	0	-0.037	-0.042	52.232	0.001	0.001	0.000	0.000	0.000	0.000
417	A	817	GLY	0	0.067	0.057	51.832	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	818	LYS	1	0.869	0.973	47.236	0.055	0.055	0.000	0.000	0.000	0.000
419	A	819	LEU	0	0.041	-0.015	47.245	0.002	0.002	0.000	0.000	0.000	0.000
420	A	820	PHE	0	-0.059	-0.037	47.391	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	821	HIS	0	0.031	0.012	46.418	0.004	0.004	0.000	0.000	0.000	0.000
422	A	822	ILE	0	0.014	-0.003	48.459	0.000	0.000	0.000	0.000	0.000	0.000
423	A	823	ASP	-1	-0.949	-0.961	50.176	-0.027	-0.027	0.000	0.000	0.000	0.000
424	A	824	PHE	0	0.020	0.001	45.820	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	825	GLY	0	0.090	0.043	47.662	0.001	0.001	0.000	0.000	0.000	0.000
426	A	826	TYR	0	-0.040	-0.016	47.796	0.002	0.002	0.000	0.000	0.000	0.000
427	A	827	ILE	0	0.005	0.006	42.045	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	828	LEU	0	-0.053	-0.031	38.044	0.003	0.003	0.000	0.000	0.000	0.000
429	A	829	GLY	0	-0.008	-0.017	41.153	0.002	0.002	0.000	0.000	0.000	0.000
430	A	830	ARG	1	0.851	0.949	43.019	0.022	0.022	0.000	0.000	0.000	0.000
431	A	831	ASP	-1	-0.763	-0.899	46.315	-0.033	-0.033	0.000	0.000	0.000	0.000
432	A	832	PRO	0	-0.070	-0.015	49.308	0.002	0.002	0.000	0.000	0.000	0.000
433	A	833	LYS	1	0.901	0.954	52.155	0.028	0.028	0.000	0.000	0.000	0.000
434	A	834	PRO	0	0.013	-0.001	50.888	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	835	MET	0	-0.050	-0.019	48.647	0.000	0.000	0.000	0.000	0.000	0.000
436	A	836	PRO	0	0.024	0.060	44.754	0.000	0.000	0.000	0.000	0.000	0.000
437	A	837	PRO	0	0.013	-0.024	46.568	0.002	0.002	0.000	0.000	0.000	0.000
438	A	838	PRO	0	-0.003	-0.014	41.052	0.001	0.001	0.000	0.000	0.000	0.000
439	A	839	MET	0	0.011	0.014	38.665	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	840	LYS	1	0.877	0.949	43.566	0.044	0.044	0.000	0.000	0.000	0.000
441	A	841	LEU	0	0.021	-0.001	45.241	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	842	SER	0	0.016	-0.030	48.822	0.002	0.002	0.000	0.000	0.000	0.000
443	A	843	LYS	1	0.959	0.969	52.311	0.034	0.034	0.000	0.000	0.000	0.000
444	A	844	GLU	-1	-0.833	-0.909	54.452	-0.038	-0.038	0.000	0.000	0.000	0.000
445	A	845	MET	0	0.023	0.017	48.671	0.000	0.000	0.000	0.000	0.000	0.000
446	A	846	VAL	0	0.023	0.023	49.412	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	847	GLU	-1	-0.919	-0.969	51.497	-0.040	-0.040	0.000	0.000	0.000	0.000
448	A	848	ALA	0	-0.033	-0.002	53.022	0.000	0.000	0.000	0.000	0.000	0.000
449	A	849	MET	0	-0.045	-0.029	46.937	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	850	GLY	0	-0.003	0.007	51.275	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	851	GLY	0	-0.039	-0.011	52.773	0.001	0.001	0.000	0.000	0.000	0.000
452	A	852	ILE	0	-0.001	-0.015	49.227	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	853	SER	0	-0.012	0.008	48.711	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	854	SER	0	0.016	-0.010	48.933	0.002	0.002	0.000	0.000	0.000	0.000
455	A	855	GLU	-1	-0.940	-0.967	47.572	-0.072	-0.072	0.000	0.000	0.000	0.000
456	A	856	HIS	0	0.067	0.016	46.541	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	857	HIS	0	0.082	0.058	45.655	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	858	HIS	0	-0.056	-0.035	41.373	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	859	GLU	-1	-0.856	-0.929	42.048	-0.096	-0.096	0.000	0.000	0.000	0.000
460	A	860	PHE	0	0.000	-0.012	41.854	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	861	ARG	1	0.816	0.892	40.512	0.071	0.071	0.000	0.000	0.000	0.000
462	A	862	LYS	1	0.966	0.988	37.329	0.107	0.107	0.000	0.000	0.000	0.000
463	A	863	GLN	0	0.009	-0.012	36.798	-0.011	-0.011	0.000	0.000	0.000	0.000
464	A	864	CYS	0	-0.024	0.014	36.986	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	865	TYR	0	0.050	0.016	33.848	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	866	THR	0	-0.008	0.012	32.220	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	867	ALA	0	0.047	0.040	32.005	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	868	TYR	0	-0.027	-0.027	32.052	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	869	LEU	0	-0.004	-0.005	27.648	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	870	HIS	0	-0.066	-0.052	27.636	-0.017	-0.017	0.000	0.000	0.000	0.000
471	A	871	LEU	0	-0.009	-0.008	28.403	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	872	ARG	1	0.814	0.885	25.245	0.153	0.153	0.000	0.000	0.000	0.000
473	A	873	ARG	1	0.916	0.968	23.528	0.203	0.203	0.000	0.000	0.000	0.000
474	A	874	HIS	0	-0.094	-0.036	24.161	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	875	ALA	0	0.073	0.026	25.164	0.014	0.014	0.000	0.000	0.000	0.000
476	A	876	ASN	0	-0.029	-0.023	21.820	-0.010	-0.010	0.000	0.000	0.000	0.000
477	A	877	VAL	0	0.065	0.039	25.294	0.012	0.012	0.000	0.000	0.000	0.000
478	A	878	MET	0	-0.018	-0.008	28.380	0.010	0.010	0.000	0.000	0.000	0.000
479	A	879	LEU	0	0.028	0.012	26.498	0.008	0.008	0.000	0.000	0.000	0.000
480	A	880	ASN	0	-0.022	-0.015	25.334	0.014	0.014	0.000	0.000	0.000	0.000
481	A	881	LEU	0	-0.043	-0.020	29.363	0.008	0.008	0.000	0.000	0.000	0.000
482	A	882	PHE	0	0.005	-0.021	32.582	0.006	0.006	0.000	0.000	0.000	0.000
483	A	883	SER	0	0.002	0.002	30.343	0.008	0.008	0.000	0.000	0.000	0.000
484	A	884	LEU	0	-0.047	-0.014	32.480	0.006	0.006	0.000	0.000	0.000	0.000
485	A	885	MET	0	-0.083	-0.031	34.829	0.003	0.003	0.000	0.000	0.000	0.000
486	A	886	VAL	0	0.031	0.017	34.873	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	887	ASP	-1	-0.859	-0.902	38.063	0.005	0.005	0.000	0.000	0.000	0.000
488	A	888	ALA	0	0.015	0.007	40.618	0.001	0.001	0.000	0.000	0.000	0.000
489	A	889	THR	0	-0.035	-0.025	42.401	0.000	0.000	0.000	0.000	0.000	0.000
490	A	890	VAL	0	0.013	0.037	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	891	PRO	0	0.054	0.009	44.870	0.001	0.001	0.000	0.000	0.000	0.000
492	A	892	ASP	-1	-0.763	-0.878	44.313	-0.022	-0.022	0.000	0.000	0.000	0.000
493	A	893	ILE	0	-0.068	-0.032	39.330	0.000	0.000	0.000	0.000	0.000	0.000
494	A	894	ALA	0	-0.008	-0.001	41.857	0.002	0.002	0.000	0.000	0.000	0.000
495	A	895	LEU	0	-0.047	-0.021	44.403	0.002	0.002	0.000	0.000	0.000	0.000
496	A	896	GLU	-1	-0.925	-0.995	39.786	0.002	0.002	0.000	0.000	0.000	0.000
497	A	897	PRO	0	0.012	0.031	39.927	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	898	ASP	-1	-0.876	-0.936	36.388	0.005	0.005	0.000	0.000	0.000	0.000
499	A	899	LYS	1	0.819	0.917	35.350	0.004	0.004	0.000	0.000	0.000	0.000
500	A	900	ALA	0	-0.010	-0.009	35.965	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	901	VAL	0	0.068	0.026	30.840	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	902	LYS	1	1.021	1.000	30.703	0.010	0.010	0.000	0.000	0.000	0.000
503	A	903	LYS	1	0.942	0.993	32.675	0.019	0.019	0.000	0.000	0.000	0.000
504	A	904	VAL	0	0.007	0.014	32.730	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	905	GLU	-1	-0.840	-0.866	27.428	-0.057	-0.057	0.000	0.000	0.000	0.000
506	A	906	GLU	-1	-0.990	-0.993	29.876	-0.050	-0.050	0.000	0.000	0.000	0.000
507	A	907	ASN	0	-0.007	0.008	32.076	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	908	LEU	0	-0.019	-0.006	28.479	-0.008	-0.008	0.000	0.000	0.000	0.000
509	A	909	GLN	0	0.071	0.043	29.062	-0.012	-0.012	0.000	0.000	0.000	0.000
510	A	910	LEU	0	-0.048	-0.031	23.917	-0.012	-0.012	0.000	0.000	0.000	0.000
511	A	911	GLY	0	-0.043	-0.001	23.447	-0.013	-0.013	0.000	0.000	0.000	0.000
512	A	912	LEU	0	0.007	0.007	23.234	-0.014	-0.014	0.000	0.000	0.000	0.000
513	A	913	THR	0	0.033	0.032	22.878	-0.008	-0.008	0.000	0.000	0.000	0.000
514	A	914	ASP	-1	-0.853	-0.940	24.368	-0.204	-0.204	0.000	0.000	0.000	0.000
515	A	915	GLU	-1	-0.934	-0.971	24.795	-0.210	-0.210	0.000	0.000	0.000	0.000
516	A	916	GLU	-1	-0.866	-0.958	26.161	-0.130	-0.130	0.000	0.000	0.000	0.000
517	A	917	ALA	0	-0.034	-0.007	28.229	0.014	0.014	0.000	0.000	0.000	0.000
518	A	918	VAL	0	-0.011	-0.010	30.064	0.012	0.012	0.000	0.000	0.000	0.000
519	A	919	GLN	0	-0.020	-0.006	31.023	0.015	0.015	0.000	0.000	0.000	0.000
520	A	920	HIS	0	0.024	0.026	32.625	0.008	0.008	0.000	0.000	0.000	0.000
521	A	921	LEU	0	0.010	-0.002	34.387	0.007	0.007	0.000	0.000	0.000	0.000
522	A	922	GLN	0	-0.045	-0.023	36.214	0.009	0.009	0.000	0.000	0.000	0.000
523	A	923	SER	0	0.009	0.021	37.488	0.007	0.007	0.000	0.000	0.000	0.000
524	A	924	LEU	0	0.023	0.001	37.212	0.006	0.006	0.000	0.000	0.000	0.000
525	A	925	LEU	0	0.003	-0.023	39.583	0.005	0.005	0.000	0.000	0.000	0.000
526	A	926	ASP	-1	-0.839	-0.912	41.989	-0.067	-0.067	0.000	0.000	0.000	0.000
527	A	927	VAL	0	-0.005	0.046	42.954	0.004	0.004	0.000	0.000	0.000	0.000
528	A	928	SER	0	-0.031	-0.016	44.368	0.004	0.004	0.000	0.000	0.000	0.000
529	A	929	ILE	0	-0.010	-0.012	45.603	0.003	0.003	0.000	0.000	0.000	0.000
530	A	930	THR	0	-0.034	-0.069	47.390	0.002	0.002	0.000	0.000	0.000	0.000
531	A	931	ALA	0	-0.044	-0.014	49.726	0.002	0.002	0.000	0.000	0.000	0.000
532	A	932	VAL	0	-0.008	0.021	50.972	0.002	0.002	0.000	0.000	0.000	0.000
533	A	933	MET	0	-0.034	-0.005	52.169	0.002	0.002	0.000	0.000	0.000	0.000
534	A	934	PRO	0	0.044	0.006	54.568	0.000	0.000	0.000	0.000	0.000	0.000
535	A	935	ALA	0	0.026	0.006	56.511	0.001	0.001	0.000	0.000	0.000	0.000
536	A	936	LEU	0	-0.026	0.002	50.270	0.000	0.000	0.000	0.000	0.000	0.000
537	A	937	VAL	0	0.042	0.018	53.599	0.000	0.000	0.000	0.000	0.000	0.000
538	A	938	GLU	-1	-0.895	-0.950	55.116	-0.030	-0.030	0.000	0.000	0.000	0.000
539	A	939	GLN	0	-0.034	-0.009	52.136	0.000	0.000	0.000	0.000	0.000	0.000
540	A	940	ILE	0	0.045	0.027	49.799	0.000	0.000	0.000	0.000	0.000	0.000
541	A	941	HIS	0	-0.032	-0.004	53.811	0.002	0.002	0.000	0.000	0.000	0.000
542	A	942	ARG	1	0.944	0.955	57.270	0.032	0.032	0.000	0.000	0.000	0.000
543	A	943	PHE	0	-0.001	-0.006	50.756	0.001	0.001	0.000	0.000	0.000	0.000
544	A	944	THR	0	-0.031	-0.009	54.797	0.000	0.000	0.000	0.000	0.000	0.000
545	A	945	GLN	0	-0.068	-0.039	55.637	0.002	0.002	0.000	0.000	0.000	0.000
546	A	946	TYR	0	-0.049	-0.013	54.966	0.001	0.001	0.000	0.000	0.000	0.000
547	A	947	TRP	0	0.044	0.034	51.509	0.001	0.001	0.000	0.000	0.000	0.000
548	A	948	ARG	1	0.883	0.950	56.673	0.026	0.026	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:291:ALA)