FMO DATABASE

FMODB ID: 6Y59Z

Calculation Name: 1A36-A-Xray372

Preferred Name: DNA topoisomerase I

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1A36

Chain ID: A

ChEMBL ID: CHEMBL1781

UniProt ID: P11387

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	544
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11123327.836808
FMO2-HF: Nuclear repulsion	10897199.182743
FMO2-HF: Total energy	-226128.654065
FMO2-MP2: Total energy	-226784.376118

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:215:ILE)

Summations of interaction energy for fragment #1(A:215:ILE)

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.
-12.874	-2.083	7.587	-6.733	-11.646	-0.038

Interaction energy analysis for fragmet #1(A:215:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.041

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	217	TRP	0	0.011	0.036	2.282	-4.514	0.314	0.884	-2.426	-3.286	-0.005
4	A	218	LYS	1	0.907	0.940	2.696	-1.044	0.864	0.763	-1.026	-1.645	-0.011
5	A	219	PHE	0	0.058	0.029	5.135	0.190	0.241	-0.001	-0.002	-0.049	0.000
6	A	220	LEU	0	-0.036	-0.035	8.074	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	221	GLU	-1	-0.810	-0.874	10.131	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	222	HIS	0	-0.035	-0.033	13.510	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	223	LYS	1	0.911	0.949	16.545	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	224	GLY	0	0.028	0.033	18.973	0.009	0.009	0.000	0.000	0.000	0.000
11	A	225	PRO	0	-0.087	-0.037	20.062	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	226	VAL	0	0.018	0.012	22.482	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	227	PHE	0	0.044	0.013	24.363	0.011	0.011	0.000	0.000	0.000	0.000
14	A	228	ALA	0	-0.007	0.003	28.106	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	229	PRO	0	0.024	0.013	30.890	0.001	0.001	0.000	0.000	0.000	0.000
16	A	230	PRO	0	0.033	0.007	34.206	0.005	0.005	0.000	0.000	0.000	0.000
17	A	231	TYR	0	-0.024	-0.003	36.817	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	232	GLU	-1	-0.955	-0.971	39.378	0.040	0.040	0.000	0.000	0.000	0.000
19	A	233	PRO	0	-0.065	-0.041	42.628	0.001	0.001	0.000	0.000	0.000	0.000
20	A	234	LEU	0	-0.038	-0.020	45.723	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	235	PRO	0	0.003	0.006	48.123	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	236	GLU	-1	-0.837	-0.923	51.251	0.034	0.034	0.000	0.000	0.000	0.000
23	A	237	ASN	0	-0.072	-0.050	54.258	0.000	0.000	0.000	0.000	0.000	0.000
24	A	238	VAL	0	-0.038	-0.007	50.384	0.000	0.000	0.000	0.000	0.000	0.000
25	A	239	LYS	1	0.912	0.965	52.679	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	240	PHE	0	0.039	0.014	50.890	0.001	0.001	0.000	0.000	0.000	0.000
27	A	241	TYR	0	0.012	-0.003	53.459	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	242	TYR	0	0.010	-0.002	53.412	0.002	0.002	0.000	0.000	0.000	0.000
29	A	243	ASP	-1	-0.870	-0.959	56.081	0.038	0.038	0.000	0.000	0.000	0.000
30	A	244	GLY	0	-0.011	0.012	58.759	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	245	LYS	1	0.948	0.976	59.557	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	246	VAL	0	0.002	-0.003	57.107	0.002	0.002	0.000	0.000	0.000	0.000
33	A	247	MET	0	-0.021	-0.010	52.577	0.000	0.000	0.000	0.000	0.000	0.000
34	A	248	LYS	1	0.942	0.982	49.255	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	249	LEU	0	-0.034	-0.009	47.941	0.001	0.001	0.000	0.000	0.000	0.000
36	A	250	SER	0	0.003	-0.005	46.741	0.000	0.000	0.000	0.000	0.000	0.000
37	A	251	PRO	0	0.087	0.030	43.203	0.002	0.002	0.000	0.000	0.000	0.000
38	A	252	LYS	1	0.894	0.942	37.512	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	253	ALA	0	0.038	0.024	41.815	0.004	0.004	0.000	0.000	0.000	0.000
40	A	254	GLU	-1	-0.824	-0.919	44.556	0.049	0.049	0.000	0.000	0.000	0.000
41	A	255	GLU	-1	-0.859	-0.933	37.860	0.078	0.078	0.000	0.000	0.000	0.000
42	A	256	VAL	0	0.007	0.034	39.348	0.000	0.000	0.000	0.000	0.000	0.000
43	A	257	ALA	0	0.041	0.023	41.382	0.001	0.001	0.000	0.000	0.000	0.000
44	A	258	THR	0	-0.103	-0.085	41.915	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	259	PHE	0	-0.024	-0.022	36.995	0.000	0.000	0.000	0.000	0.000	0.000
46	A	260	PHE	0	0.056	0.024	40.841	0.000	0.000	0.000	0.000	0.000	0.000
47	A	261	ALA	0	0.030	0.015	43.288	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	262	LYS	1	0.884	0.949	39.609	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	263	MET	0	-0.136	-0.062	39.804	0.002	0.002	0.000	0.000	0.000	0.000
50	A	264	LEU	0	0.043	0.011	43.200	0.000	0.000	0.000	0.000	0.000	0.000
51	A	265	ASP	-1	-0.860	-0.885	46.575	0.042	0.042	0.000	0.000	0.000	0.000
52	A	266	HIS	0	0.003	-0.003	40.093	0.001	0.001	0.000	0.000	0.000	0.000
53	A	267	GLU	-1	-0.825	-0.918	44.448	0.056	0.056	0.000	0.000	0.000	0.000
54	A	268	TYR	0	-0.083	-0.031	36.713	0.002	0.002	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.040	-0.015	42.811	0.001	0.001	0.000	0.000	0.000	0.000
56	A	270	THR	0	-0.025	-0.038	45.360	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	271	LYS	1	0.958	0.981	41.188	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	272	GLU	-1	-0.828	-0.920	45.766	0.064	0.064	0.000	0.000	0.000	0.000
59	A	273	ILE	0	-0.018	0.002	40.188	0.001	0.001	0.000	0.000	0.000	0.000
60	A	274	PHE	0	-0.001	0.010	38.938	0.003	0.003	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.969	0.977	42.117	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	276	LYS	1	0.915	0.967	43.999	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	277	ASN	0	-0.103	-0.083	39.175	0.000	0.000	0.000	0.000	0.000	0.000
64	A	278	PHE	0	0.025	0.015	40.886	0.001	0.001	0.000	0.000	0.000	0.000
65	A	279	PHE	0	-0.012	-0.010	41.860	0.000	0.000	0.000	0.000	0.000	0.000
66	A	280	LYS	1	0.958	0.982	39.748	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	281	ASP	-1	-0.834	-0.955	37.992	0.108	0.108	0.000	0.000	0.000	0.000
68	A	282	TRP	0	-0.007	-0.016	40.601	0.000	0.000	0.000	0.000	0.000	0.000
69	A	283	ARG	1	0.955	0.938	42.856	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	284	LYS	1	0.826	0.940	38.255	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	285	GLU	-1	-0.896	-0.933	38.788	0.094	0.094	0.000	0.000	0.000	0.000
72	A	286	MET	0	-0.067	0.010	42.163	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	287	THR	0	-0.019	-0.014	45.953	0.001	0.001	0.000	0.000	0.000	0.000
74	A	288	ASN	0	0.033	-0.021	48.113	0.001	0.001	0.000	0.000	0.000	0.000
75	A	289	GLU	-1	-0.847	-0.902	50.697	0.045	0.045	0.000	0.000	0.000	0.000
76	A	290	GLU	-1	-0.740	-0.888	48.441	0.055	0.055	0.000	0.000	0.000	0.000
77	A	291	LYS	1	0.883	0.959	45.606	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	292	ASN	0	-0.027	-0.015	50.715	0.002	0.002	0.000	0.000	0.000	0.000
79	A	293	ILE	0	-0.037	0.000	53.912	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	294	ILE	0	0.022	-0.005	50.268	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	295	THR	0	-0.015	-0.011	51.037	0.003	0.003	0.000	0.000	0.000	0.000
82	A	296	ASN	0	-0.018	-0.013	51.506	0.002	0.002	0.000	0.000	0.000	0.000
83	A	297	LEU	0	0.061	0.009	46.787	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	298	SER	0	-0.034	-0.027	50.472	0.000	0.000	0.000	0.000	0.000	0.000
85	A	299	LYS	1	0.930	0.997	53.401	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	300	CYS	0	-0.086	0.004	51.172	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	301	ASP	-1	-0.816	-0.881	53.116	0.040	0.040	0.000	0.000	0.000	0.000
88	A	302	PHE	0	-0.022	-0.041	47.803	0.000	0.000	0.000	0.000	0.000	0.000
89	A	303	THR	0	-0.001	-0.019	50.807	0.000	0.000	0.000	0.000	0.000	0.000
90	A	304	GLN	0	0.054	0.030	53.118	0.000	0.000	0.000	0.000	0.000	0.000
91	A	305	MET	0	0.022	0.026	46.774	0.000	0.000	0.000	0.000	0.000	0.000
92	A	306	SER	0	-0.026	-0.013	47.867	0.000	0.000	0.000	0.000	0.000	0.000
93	A	307	GLN	0	0.040	0.012	48.917	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	308	TYR	0	0.074	0.054	47.305	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	309	PHE	0	0.028	0.008	44.553	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	310	LYS	1	0.827	0.902	46.382	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	311	ALA	0	0.041	0.020	48.279	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	312	GLN	0	-0.038	-0.033	45.702	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	313	THR	0	-0.060	-0.041	44.129	0.000	0.000	0.000	0.000	0.000	0.000
100	A	314	GLU	-1	-0.775	-0.834	45.756	0.023	0.023	0.000	0.000	0.000	0.000
101	A	315	ALA	0	0.063	0.013	47.891	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	316	ARG	1	0.887	0.944	41.686	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	317	LYS	1	0.731	0.851	45.447	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	318	GLN	0	-0.051	-0.043	46.394	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	319	MET	0	-0.047	0.003	46.321	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	320	SER	0	0.078	0.047	47.923	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	321	LYS	1	0.860	0.917	46.185	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	322	GLU	-1	-0.791	-0.896	45.014	0.003	0.003	0.000	0.000	0.000	0.000
109	A	323	GLU	-1	-0.784	-0.877	42.898	0.018	0.018	0.000	0.000	0.000	0.000
110	A	324	LYS	1	0.922	0.939	41.930	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	325	LEU	0	-0.016	-0.011	40.270	0.001	0.001	0.000	0.000	0.000	0.000
112	A	326	LYS	1	0.955	0.975	39.405	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	327	ILE	0	0.029	0.015	37.953	0.001	0.001	0.000	0.000	0.000	0.000
114	A	328	LYS	1	0.900	0.960	34.628	0.005	0.005	0.000	0.000	0.000	0.000
115	A	329	GLU	-1	-0.949	-0.963	34.493	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	330	GLU	-1	-0.896	-0.953	33.832	0.017	0.017	0.000	0.000	0.000	0.000
117	A	331	ASN	0	-0.094	-0.056	32.031	0.005	0.005	0.000	0.000	0.000	0.000
118	A	332	GLU	-1	-0.863	-0.937	30.284	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	333	LYS	1	0.905	0.943	29.171	0.005	0.005	0.000	0.000	0.000	0.000
120	A	334	LEU	0	0.065	0.048	27.978	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	335	LEU	0	-0.053	-0.032	24.511	0.004	0.004	0.000	0.000	0.000	0.000
122	A	336	LYS	1	0.915	0.960	24.644	0.027	0.027	0.000	0.000	0.000	0.000
123	A	337	GLU	-1	-0.903	-0.944	24.451	0.006	0.006	0.000	0.000	0.000	0.000
124	A	338	TYR	0	-0.001	-0.027	22.475	0.004	0.004	0.000	0.000	0.000	0.000
125	A	339	GLY	0	-0.051	-0.009	21.410	0.013	0.013	0.000	0.000	0.000	0.000
126	A	340	PHE	0	-0.033	-0.028	18.861	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	341	CYS	0	-0.022	0.000	13.556	0.011	0.011	0.000	0.000	0.000	0.000
128	A	342	ILE	0	0.004	0.016	12.725	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	343	MET	0	-0.013	0.015	8.207	0.018	0.018	0.000	0.000	0.000	0.000
130	A	344	ASP	-1	-0.798	-0.919	6.285	-1.516	-1.516	0.000	0.000	0.000	0.000
131	A	345	ASN	0	-0.021	-0.014	9.341	0.136	0.136	0.000	0.000	0.000	0.000
132	A	346	HIS	0	0.047	0.023	12.449	0.081	0.081	0.000	0.000	0.000	0.000
133	A	347	LYS	1	0.968	0.994	13.850	0.124	0.124	0.000	0.000	0.000	0.000
134	A	348	GLU	-1	-0.832	-0.929	12.553	-0.292	-0.292	0.000	0.000	0.000	0.000
135	A	349	ARG	1	0.915	0.951	15.897	0.022	0.022	0.000	0.000	0.000	0.000
136	A	350	ILE	0	-0.020	-0.008	16.747	0.015	0.015	0.000	0.000	0.000	0.000
137	A	351	ALA	0	-0.067	-0.043	18.307	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	352	ASN	0	-0.030	-0.019	18.928	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	353	PHE	0	0.068	0.024	21.147	0.014	0.014	0.000	0.000	0.000	0.000
140	A	354	LYS	1	0.950	0.994	22.114	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	355	ILE	0	-0.009	-0.007	22.660	0.012	0.012	0.000	0.000	0.000	0.000
142	A	356	GLU	-1	-0.917	-0.963	25.021	0.170	0.170	0.000	0.000	0.000	0.000
143	A	357	PRO	0	0.004	0.002	27.386	0.002	0.002	0.000	0.000	0.000	0.000
144	A	358	PRO	0	-0.012	0.021	31.052	0.007	0.007	0.000	0.000	0.000	0.000
145	A	359	GLY	0	0.017	-0.006	32.965	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	360	LEU	0	-0.011	0.006	35.120	0.003	0.003	0.000	0.000	0.000	0.000
147	A	361	PHE	0	-0.048	0.000	29.663	0.000	0.000	0.000	0.000	0.000	0.000
148	A	362	ARG	1	0.935	0.972	33.269	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	363	GLY	0	0.028	0.010	32.781	0.005	0.005	0.000	0.000	0.000	0.000
150	A	364	ARG	1	0.915	0.952	29.830	-0.126	-0.126	0.000	0.000	0.000	0.000
151	A	365	GLY	0	0.089	0.040	34.644	0.004	0.004	0.000	0.000	0.000	0.000
152	A	366	ASN	0	0.003	0.020	37.458	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	367	HIS	0	-0.059	-0.039	31.241	0.001	0.001	0.000	0.000	0.000	0.000
154	A	368	PRO	0	0.118	0.052	35.393	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	369	LYS	1	0.851	0.937	32.170	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	370	MET	0	-0.063	-0.024	35.799	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	371	GLY	0	0.014	-0.004	36.761	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	372	MET	0	-0.017	0.019	34.010	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	373	LEU	0	0.024	0.023	35.360	0.000	0.000	0.000	0.000	0.000	0.000
160	A	374	LYS	1	0.848	0.938	28.276	-0.139	-0.139	0.000	0.000	0.000	0.000
161	A	375	ARG	1	0.892	0.916	25.927	-0.185	-0.185	0.000	0.000	0.000	0.000
162	A	376	ARG	1	0.860	0.929	30.840	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	377	ILE	0	-0.013	-0.007	24.577	0.003	0.003	0.000	0.000	0.000	0.000
164	A	378	MET	0	0.002	-0.002	27.587	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	379	PRO	0	0.009	0.012	24.987	0.017	0.017	0.000	0.000	0.000	0.000
166	A	380	GLU	-1	-0.698	-0.863	24.173	0.134	0.134	0.000	0.000	0.000	0.000
167	A	381	ASP	-1	-0.940	-0.969	24.565	0.179	0.179	0.000	0.000	0.000	0.000
168	A	382	ILE	0	-0.112	-0.057	20.240	0.026	0.026	0.000	0.000	0.000	0.000
169	A	383	ILE	0	-0.021	0.006	15.560	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	384	ILE	0	-0.020	-0.027	15.649	0.009	0.009	0.000	0.000	0.000	0.000
171	A	385	ASN	0	-0.015	-0.012	8.626	0.026	0.026	0.000	0.000	0.000	0.000
172	A	386	CYS	0	-0.018	-0.009	10.591	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	387	SER	0	0.065	0.045	8.391	0.083	0.083	0.000	0.000	0.000	0.000
174	A	388	LYS	1	0.936	0.963	9.764	-0.243	-0.243	0.000	0.000	0.000	0.000
175	A	389	ASP	-1	-0.846	-0.913	10.870	-0.181	-0.181	0.000	0.000	0.000	0.000
176	A	390	ALA	0	-0.019	0.003	12.763	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	391	LYS	1	0.929	0.956	14.456	0.041	0.041	0.000	0.000	0.000	0.000
178	A	392	VAL	0	-0.004	-0.012	16.572	0.008	0.008	0.000	0.000	0.000	0.000
179	A	393	PRO	0	-0.043	0.012	17.618	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	394	SER	0	0.032	0.003	20.560	0.011	0.011	0.000	0.000	0.000	0.000
181	A	395	PRO	0	-0.032	-0.011	23.550	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	396	PRO	0	-0.003	-0.008	25.422	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	397	PRO	0	0.037	0.004	28.799	0.004	0.004	0.000	0.000	0.000	0.000
184	A	398	GLY	0	0.027	0.026	31.688	0.000	0.000	0.000	0.000	0.000	0.000
185	A	399	HIS	1	0.821	0.907	28.483	-0.087	-0.087	0.000	0.000	0.000	0.000
186	A	400	LYS	1	0.958	0.974	26.247	-0.102	-0.102	0.000	0.000	0.000	0.000
187	A	401	TRP	0	0.019	-0.004	21.171	0.007	0.007	0.000	0.000	0.000	0.000
188	A	402	LYS	1	0.940	0.977	21.349	-0.262	-0.262	0.000	0.000	0.000	0.000
189	A	403	GLU	-1	-0.845	-0.945	16.036	0.406	0.406	0.000	0.000	0.000	0.000
190	A	404	VAL	0	-0.018	0.004	15.895	0.011	0.011	0.000	0.000	0.000	0.000
191	A	405	ARG	1	0.904	0.959	11.582	-0.655	-0.655	0.000	0.000	0.000	0.000
192	A	406	HIS	0	-0.002	-0.024	9.898	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	407	ASP	-1	-0.888	-0.949	6.640	2.023	2.023	0.000	0.000	0.000	0.000
194	A	408	ASN	0	0.030	0.019	2.304	-0.941	0.599	1.622	-0.806	-2.356	-0.007
195	A	409	LYS	1	0.923	0.954	2.180	-5.475	-2.929	4.317	-2.723	-4.140	-0.015
196	A	410	VAL	0	-0.020	0.001	3.399	0.606	0.524	0.002	0.250	-0.170	0.000
197	A	411	THR	0	-0.013	-0.034	6.562	-0.324	-0.324	0.000	0.000	0.000	0.000
198	A	412	TRP	0	-0.052	-0.024	8.590	-0.235	-0.235	0.000	0.000	0.000	0.000
199	A	413	LEU	0	0.098	0.045	11.063	0.040	0.040	0.000	0.000	0.000	0.000
200	A	414	VAL	0	0.005	0.013	13.434	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	415	SER	0	-0.040	-0.018	15.644	0.041	0.041	0.000	0.000	0.000	0.000
202	A	416	TRP	0	0.081	0.057	17.662	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	417	THR	0	0.061	0.032	20.750	0.021	0.021	0.000	0.000	0.000	0.000
204	A	418	GLU	-1	-0.894	-0.948	22.780	0.185	0.185	0.000	0.000	0.000	0.000
205	A	419	ASN	0	0.015	0.002	25.513	0.012	0.012	0.000	0.000	0.000	0.000
206	A	420	ILE	0	-0.055	-0.028	28.725	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	421	GLN	0	0.015	-0.004	26.753	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	422	GLY	0	0.031	0.026	26.085	0.013	0.013	0.000	0.000	0.000	0.000
209	A	423	SER	0	-0.028	0.001	22.149	0.030	0.030	0.000	0.000	0.000	0.000
210	A	424	ILE	0	0.007	-0.004	16.752	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	425	LYS	1	0.831	0.927	19.363	-0.209	-0.209	0.000	0.000	0.000	0.000
212	A	426	TYR	0	0.062	0.010	14.297	0.002	0.002	0.000	0.000	0.000	0.000
213	A	427	ILE	0	-0.036	0.008	16.493	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	428	MET	0	-0.064	-0.045	12.101	0.021	0.021	0.000	0.000	0.000	0.000
215	A	429	LEU	0	0.059	0.021	11.613	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	430	ASN	0	-0.017	-0.031	15.744	0.024	0.024	0.000	0.000	0.000	0.000
217	A	431	PRO	0	-0.027	-0.036	17.041	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	432	SER	0	0.039	0.014	17.644	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	433	SER	0	-0.009	0.026	13.396	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	434	ARG	1	1.031	1.031	6.138	1.417	1.417	0.000	0.000	0.000	0.000
221	A	435	ILE	0	-0.024	-0.018	7.599	0.044	0.044	0.000	0.000	0.000	0.000
222	A	436	LYS	1	0.829	0.922	10.737	-0.198	-0.198	0.000	0.000	0.000	0.000
223	A	437	GLY	0	0.075	0.028	13.901	0.029	0.029	0.000	0.000	0.000	0.000
224	A	438	GLU	-1	-0.879	-0.924	9.755	-0.716	-0.716	0.000	0.000	0.000	0.000
225	A	439	LYS	1	0.970	0.976	10.333	-0.535	-0.535	0.000	0.000	0.000	0.000
226	A	440	ASP	-1	-0.953	-0.994	12.234	0.096	0.096	0.000	0.000	0.000	0.000
227	A	441	TRP	0	0.033	0.032	12.681	0.021	0.021	0.000	0.000	0.000	0.000
228	A	442	GLN	0	0.041	0.009	10.561	0.010	0.010	0.000	0.000	0.000	0.000
229	A	443	LYS	1	0.745	0.875	14.700	-0.063	-0.063	0.000	0.000	0.000	0.000
230	A	444	TYR	0	0.040	0.007	16.735	0.026	0.026	0.000	0.000	0.000	0.000
231	A	445	GLU	-1	-0.799	-0.866	16.808	-0.103	-0.103	0.000	0.000	0.000	0.000
232	A	446	THR	0	-0.008	-0.011	16.192	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	447	ALA	0	0.011	0.019	18.547	0.008	0.008	0.000	0.000	0.000	0.000
234	A	448	ARG	1	0.874	0.932	21.811	0.067	0.067	0.000	0.000	0.000	0.000
235	A	449	ARG	1	0.829	0.913	16.131	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	450	LEU	0	0.062	-0.002	22.076	0.001	0.001	0.000	0.000	0.000	0.000
237	A	451	LYS	1	0.856	0.916	23.752	0.019	0.019	0.000	0.000	0.000	0.000
238	A	452	LYS	1	0.906	0.954	23.142	0.066	0.066	0.000	0.000	0.000	0.000
239	A	453	CYS	0	-0.033	0.011	24.198	0.003	0.003	0.000	0.000	0.000	0.000
240	A	454	VAL	0	0.030	0.012	27.134	0.008	0.008	0.000	0.000	0.000	0.000
241	A	455	ASP	-1	-0.872	-0.920	28.928	0.016	0.016	0.000	0.000	0.000	0.000
242	A	456	LYS	1	0.944	0.980	26.933	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	457	ILE	0	0.037	-0.006	25.162	0.006	0.006	0.000	0.000	0.000	0.000
244	A	458	ARG	1	0.828	0.880	29.619	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	459	ASN	0	-0.036	-0.027	32.712	0.005	0.005	0.000	0.000	0.000	0.000
246	A	460	GLN	0	0.018	0.018	30.280	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	461	TYR	0	-0.021	-0.014	30.632	0.000	0.000	0.000	0.000	0.000	0.000
248	A	462	ARG	1	0.869	0.917	33.033	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	463	GLU	-1	-0.825	-0.894	35.940	0.032	0.032	0.000	0.000	0.000	0.000
250	A	464	ASP	-1	-0.821	-0.907	32.648	0.071	0.071	0.000	0.000	0.000	0.000
251	A	465	TRP	0	-0.038	-0.023	35.467	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	466	LYS	1	0.801	0.886	38.494	-0.037	-0.037	0.000	0.000	0.000	0.000
253	A	467	SER	0	0.014	0.025	36.115	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	468	LYS	1	0.994	1.030	36.591	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	469	GLU	-1	-0.840	-0.947	34.948	0.087	0.087	0.000	0.000	0.000	0.000
256	A	470	MET	0	0.071	0.046	36.989	0.004	0.004	0.000	0.000	0.000	0.000
257	A	471	LYS	1	0.960	0.990	31.156	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	472	VAL	0	-0.105	-0.047	32.318	0.007	0.007	0.000	0.000	0.000	0.000
259	A	473	ARG	1	0.841	0.912	33.682	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	474	GLN	0	0.035	0.023	34.231	0.005	0.005	0.000	0.000	0.000	0.000
261	A	475	ARG	1	0.904	0.947	28.320	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	476	ALA	0	-0.048	-0.029	31.214	0.002	0.002	0.000	0.000	0.000	0.000
263	A	477	VAL	0	-0.007	-0.002	32.749	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	478	ALA	0	0.060	0.030	30.894	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	479	LEU	0	-0.044	-0.046	27.466	0.002	0.002	0.000	0.000	0.000	0.000
266	A	480	TYR	0	0.042	0.029	30.399	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	481	PHE	0	0.077	0.024	33.373	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	482	ILE	0	-0.048	-0.029	26.885	0.002	0.002	0.000	0.000	0.000	0.000
269	A	483	ASP	-1	-0.858	-0.891	29.768	0.057	0.057	0.000	0.000	0.000	0.000
270	A	484	LYS	1	0.837	0.927	30.882	-0.051	-0.051	0.000	0.000	0.000	0.000
271	A	485	LEU	0	0.017	0.004	34.056	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	486	ALA	0	-0.021	0.021	30.077	0.001	0.001	0.000	0.000	0.000	0.000
273	A	487	LEU	0	0.013	0.015	29.821	0.011	0.011	0.000	0.000	0.000	0.000
274	A	488	ARG	1	0.906	0.934	26.634	-0.128	-0.128	0.000	0.000	0.000	0.000
275	A	489	ALA	0	0.017	-0.004	24.168	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	490	GLY	0	0.057	0.042	26.274	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	491	ASN	0	-0.082	-0.045	22.544	0.008	0.008	0.000	0.000	0.000	0.000
278	A	492	GLU	-1	-0.843	-0.907	26.438	0.173	0.173	0.000	0.000	0.000	0.000
279	A	493	LYS	1	0.857	0.926	26.155	-0.190	-0.190	0.000	0.000	0.000	0.000
280	A	494	GLU	-1	-0.908	-0.954	27.934	0.213	0.213	0.000	0.000	0.000	0.000
281	A	495	GLU	-1	-0.877	-0.944	30.069	0.125	0.125	0.000	0.000	0.000	0.000
282	A	496	GLY	0	0.046	0.033	33.846	0.001	0.001	0.000	0.000	0.000	0.000
283	A	497	GLU	-1	-0.845	-0.911	29.712	0.167	0.167	0.000	0.000	0.000	0.000
284	A	498	THR	0	-0.054	-0.066	29.534	0.002	0.002	0.000	0.000	0.000	0.000
285	A	499	ALA	0	0.011	0.008	32.703	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	500	ASP	-1	-0.819	-0.874	34.036	0.123	0.123	0.000	0.000	0.000	0.000
287	A	501	THR	0	-0.124	-0.053	32.103	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	502	VAL	0	0.052	0.033	32.599	0.008	0.008	0.000	0.000	0.000	0.000
289	A	503	GLY	0	-0.099	-0.076	30.249	0.000	0.000	0.000	0.000	0.000	0.000
290	A	504	CYS	0	-0.066	-0.010	29.789	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	505	CYS	0	-0.044	-0.059	28.341	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	506	SER	0	0.050	0.046	30.547	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	507	LEU	0	-0.051	-0.001	32.616	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	508	ARG	1	0.886	0.920	35.884	-0.107	-0.107	0.000	0.000	0.000	0.000
295	A	509	VAL	0	0.028	0.011	38.684	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	510	GLU	-1	-0.860	-0.930	41.623	0.081	0.081	0.000	0.000	0.000	0.000
297	A	511	HIS	0	-0.084	-0.025	37.639	0.000	0.000	0.000	0.000	0.000	0.000
298	A	512	ILE	0	-0.071	-0.045	39.738	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	513	ASN	0	0.019	0.022	42.469	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	514	LEU	0	-0.061	-0.039	43.659	0.000	0.000	0.000	0.000	0.000	0.000
301	A	515	HIS	0	0.016	-0.001	47.230	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	516	PRO	0	-0.049	-0.030	49.760	0.000	0.000	0.000	0.000	0.000	0.000
303	A	517	GLU	-1	-0.880	-0.943	51.612	0.027	0.027	0.000	0.000	0.000	0.000
304	A	518	LEU	0	-0.052	-0.037	48.794	0.001	0.001	0.000	0.000	0.000	0.000
305	A	519	ASP	-1	-0.900	-0.960	51.325	0.035	0.035	0.000	0.000	0.000	0.000
306	A	520	GLY	0	-0.010	0.006	53.045	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	521	GLN	0	-0.054	-0.018	48.489	0.001	0.001	0.000	0.000	0.000	0.000
308	A	522	GLU	-1	-0.834	-0.917	50.232	0.030	0.030	0.000	0.000	0.000	0.000
309	A	523	TYR	0	-0.082	-0.062	46.460	0.001	0.001	0.000	0.000	0.000	0.000
310	A	524	VAL	0	0.041	0.031	45.756	0.002	0.002	0.000	0.000	0.000	0.000
311	A	525	VAL	0	0.010	0.006	40.828	0.001	0.001	0.000	0.000	0.000	0.000
312	A	526	GLU	-1	-0.790	-0.875	43.050	0.051	0.051	0.000	0.000	0.000	0.000
313	A	527	PHE	0	-0.081	-0.042	37.559	0.004	0.004	0.000	0.000	0.000	0.000
314	A	528	ASP	-1	-0.797	-0.906	41.202	0.062	0.062	0.000	0.000	0.000	0.000
315	A	529	PHE	0	0.024	0.018	34.155	0.004	0.004	0.000	0.000	0.000	0.000
316	A	530	LEU	0	-0.007	0.020	36.999	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	531	GLY	0	0.076	0.035	33.134	0.006	0.006	0.000	0.000	0.000	0.000
318	A	532	LYS	1	0.906	0.940	24.368	-0.188	-0.188	0.000	0.000	0.000	0.000
319	A	533	ASP	-1	-0.954	-0.995	30.350	0.131	0.131	0.000	0.000	0.000	0.000
320	A	534	SER	0	0.000	-0.014	32.508	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	535	ILE	0	-0.054	0.001	33.938	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	536	ARG	1	0.967	0.965	36.081	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	537	TYR	0	-0.034	-0.024	35.574	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	538	TYR	0	-0.037	-0.042	38.387	0.000	0.000	0.000	0.000	0.000	0.000
325	A	539	ASN	0	-0.035	-0.029	39.425	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	540	LYS	1	0.967	1.011	42.182	-0.042	-0.042	0.000	0.000	0.000	0.000
327	A	541	VAL	0	-0.030	-0.032	39.739	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	542	PRO	0	0.096	0.074	42.940	0.001	0.001	0.000	0.000	0.000	0.000
329	A	543	VAL	0	-0.088	-0.064	40.999	0.002	0.002	0.000	0.000	0.000	0.000
330	A	544	GLU	-1	-0.786	-0.878	40.215	0.033	0.033	0.000	0.000	0.000	0.000
331	A	545	LYS	1	0.984	1.000	43.077	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	546	ARG	1	0.875	0.912	42.038	-0.034	-0.034	0.000	0.000	0.000	0.000
333	A	547	VAL	0	0.049	0.049	38.723	0.002	0.002	0.000	0.000	0.000	0.000
334	A	548	PHE	0	0.031	0.030	41.306	0.003	0.003	0.000	0.000	0.000	0.000
335	A	549	LYS	1	0.960	0.954	44.302	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	550	ASN	0	-0.065	-0.033	40.313	0.002	0.002	0.000	0.000	0.000	0.000
337	A	551	LEU	0	-0.002	0.006	39.168	0.003	0.003	0.000	0.000	0.000	0.000
338	A	552	GLN	0	0.056	0.018	42.340	0.002	0.002	0.000	0.000	0.000	0.000
339	A	553	LEU	0	-0.012	0.014	42.446	0.001	0.001	0.000	0.000	0.000	0.000
340	A	554	PHE	0	-0.055	-0.050	37.362	0.003	0.003	0.000	0.000	0.000	0.000
341	A	555	MET	0	0.028	0.009	41.666	0.003	0.003	0.000	0.000	0.000	0.000
342	A	556	GLU	-1	-0.944	-0.939	44.113	0.055	0.055	0.000	0.000	0.000	0.000
343	A	557	ASN	0	-0.063	-0.033	45.858	0.000	0.000	0.000	0.000	0.000	0.000
344	A	558	LYS	1	0.729	0.851	39.452	-0.084	-0.084	0.000	0.000	0.000	0.000
345	A	559	GLN	0	0.019	0.021	44.858	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	560	PRO	0	0.009	-0.021	44.013	0.003	0.003	0.000	0.000	0.000	0.000
347	A	561	GLU	-1	-0.861	-0.955	41.876	0.079	0.079	0.000	0.000	0.000	0.000
348	A	562	ASP	-1	-0.852	-0.895	40.227	0.093	0.093	0.000	0.000	0.000	0.000
349	A	563	ASP	-1	-0.921	-0.956	34.721	0.124	0.124	0.000	0.000	0.000	0.000
350	A	564	LEU	0	-0.001	-0.005	37.199	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	565	PHE	0	-0.099	-0.062	33.572	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	566	ASP	-1	-0.694	-0.822	33.758	0.107	0.107	0.000	0.000	0.000	0.000
353	A	567	ARG	1	0.853	0.912	33.895	-0.104	-0.104	0.000	0.000	0.000	0.000
354	A	568	LEU	0	-0.001	-0.009	29.063	0.003	0.003	0.000	0.000	0.000	0.000
355	A	569	ASN	0	0.108	0.042	26.294	0.004	0.004	0.000	0.000	0.000	0.000
356	A	570	THR	0	0.075	0.009	23.520	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	571	GLY	0	-0.055	-0.015	21.985	0.009	0.009	0.000	0.000	0.000	0.000
358	A	572	ILE	0	0.017	0.026	22.732	0.002	0.002	0.000	0.000	0.000	0.000
359	A	573	LEU	0	0.013	0.013	24.483	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	574	ASN	0	0.050	-0.003	19.827	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	575	LYS	1	0.916	0.983	18.437	-0.279	-0.279	0.000	0.000	0.000	0.000
362	A	576	HIS	0	0.054	0.015	21.686	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	577	LEU	0	-0.012	-0.006	21.841	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	578	GLN	0	-0.072	-0.045	15.420	0.005	0.005	0.000	0.000	0.000	0.000
365	A	579	ASP	-1	-0.882	-0.916	19.439	0.130	0.130	0.000	0.000	0.000	0.000
366	A	580	LEU	0	-0.111	-0.050	21.900	-0.025	-0.025	0.000	0.000	0.000	0.000
367	A	581	MET	0	-0.070	-0.033	19.647	-0.029	-0.029	0.000	0.000	0.000	0.000
368	A	582	GLU	-1	-0.826	-0.902	13.928	0.165	0.165	0.000	0.000	0.000	0.000
369	A	583	GLY	0	0.031	-0.005	14.902	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	584	LEU	0	-0.073	-0.005	15.727	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	585	THR	0	-0.012	-0.034	17.266	0.022	0.022	0.000	0.000	0.000	0.000
372	A	586	ALA	0	0.041	-0.004	20.072	-0.022	-0.022	0.000	0.000	0.000	0.000
373	A	587	LYS	1	0.909	0.946	17.965	-0.257	-0.257	0.000	0.000	0.000	0.000
374	A	588	VAL	0	-0.015	0.005	19.067	-0.015	-0.015	0.000	0.000	0.000	0.000
375	A	589	PHE	0	0.090	0.052	21.700	-0.021	-0.021	0.000	0.000	0.000	0.000
376	A	590	ARG	1	0.907	0.979	25.053	-0.128	-0.128	0.000	0.000	0.000	0.000
377	A	591	THR	0	-0.068	-0.021	21.555	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	592	TYR	0	0.056	0.017	24.347	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	593	ASN	0	0.026	0.016	25.935	-0.014	-0.014	0.000	0.000	0.000	0.000
380	A	594	ALA	0	0.006	0.016	27.395	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	595	SER	0	0.005	-0.030	25.800	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	596	ILE	0	-0.057	-0.019	28.163	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	597	THR	0	0.033	0.006	30.327	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	598	LEU	0	0.019	0.009	30.503	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	599	GLN	0	-0.090	-0.049	30.426	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	600	GLN	0	0.028	0.009	33.204	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	601	GLN	0	0.081	0.028	36.124	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	602	LEU	0	-0.057	0.006	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	603	LYS	1	0.825	0.909	34.628	0.019	0.019	0.000	0.000	0.000	0.000
390	A	604	GLU	-1	-0.928	-0.952	38.599	0.006	0.006	0.000	0.000	0.000	0.000
391	A	605	LEU	0	-0.037	-0.018	40.118	0.000	0.000	0.000	0.000	0.000	0.000
392	A	606	THR	0	-0.086	-0.053	39.830	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	607	ALA	0	0.071	0.060	42.250	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	608	PRO	0	0.011	-0.016	44.775	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	609	ASP	-1	-0.895	-0.945	45.800	-0.018	-0.018	0.000	0.000	0.000	0.000
396	A	610	GLU	-1	-0.882	-0.932	46.162	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	611	ASN	0	-0.024	-0.025	47.203	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	612	ILE	0	0.047	0.015	41.711	0.002	0.002	0.000	0.000	0.000	0.000
399	A	613	PRO	0	-0.009	-0.016	43.064	0.001	0.001	0.000	0.000	0.000	0.000
400	A	614	ALA	0	0.091	0.054	44.113	0.002	0.002	0.000	0.000	0.000	0.000
401	A	615	LYS	1	0.851	0.933	41.406	0.022	0.022	0.000	0.000	0.000	0.000
402	A	616	ILE	0	-0.052	-0.023	39.200	0.001	0.001	0.000	0.000	0.000	0.000
403	A	617	LEU	0	-0.011	-0.001	40.066	0.003	0.003	0.000	0.000	0.000	0.000
404	A	618	SER	0	0.024	0.003	41.414	0.003	0.003	0.000	0.000	0.000	0.000
405	A	619	TYR	0	0.000	-0.043	31.244	0.005	0.005	0.000	0.000	0.000	0.000
406	A	620	ASN	0	-0.070	-0.044	36.757	0.002	0.002	0.000	0.000	0.000	0.000
407	A	621	ARG	1	0.869	0.938	38.096	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	622	ALA	0	0.043	0.022	36.370	0.004	0.004	0.000	0.000	0.000	0.000
409	A	623	ASN	0	0.005	-0.016	32.837	0.006	0.006	0.000	0.000	0.000	0.000
410	A	624	ARG	1	0.817	0.899	34.710	-0.014	-0.014	0.000	0.000	0.000	0.000
411	A	625	ALA	0	0.032	0.022	36.491	0.005	0.005	0.000	0.000	0.000	0.000
412	A	626	VAL	0	0.014	0.004	30.643	0.005	0.005	0.000	0.000	0.000	0.000
413	A	627	ALA	0	-0.057	-0.035	32.446	0.008	0.008	0.000	0.000	0.000	0.000
414	A	628	ILE	0	-0.004	0.024	33.576	0.007	0.007	0.000	0.000	0.000	0.000
415	A	629	LEU	0	0.072	0.040	31.282	0.005	0.005	0.000	0.000	0.000	0.000
416	A	630	CYS	0	-0.201	-0.096	29.844	0.010	0.010	0.000	0.000	0.000	0.000
417	A	631	ASN	0	0.003	-0.012	31.497	0.004	0.004	0.000	0.000	0.000	0.000
418	A	632	HIS	0	-0.080	-0.027	28.612	0.001	0.001	0.000	0.000	0.000	0.000
419	A	633	GLN	0	0.036	0.025	33.821	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	641	GLU	-1	-0.783	-0.871	47.948	0.026	0.026	0.000	0.000	0.000	0.000
421	A	642	LYS	1	0.957	0.972	49.686	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	643	SER	0	-0.043	-0.039	49.142	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	644	MET	0	0.044	0.012	48.384	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	645	MET	0	0.049	0.032	53.049	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	646	ASN	0	0.012	-0.004	52.735	0.000	0.000	0.000	0.000	0.000	0.000
426	A	647	LEU	0	-0.038	-0.012	49.313	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	648	GLN	0	0.092	0.040	53.823	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	649	THR	0	0.050	0.064	56.752	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	650	LYS	1	0.909	0.939	51.623	-0.011	-0.011	0.000	0.000	0.000	0.000
430	A	651	ILE	0	-0.072	-0.041	53.741	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	652	ASP	-1	-0.830	-0.920	57.136	0.006	0.006	0.000	0.000	0.000	0.000
432	A	653	ALA	0	0.001	0.012	59.446	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	654	LYS	1	0.858	0.946	56.250	0.000	0.000	0.000	0.000	0.000	0.000
434	A	655	LYS	1	0.971	0.988	58.346	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	656	GLU	-1	-0.847	-0.927	61.416	0.001	0.001	0.000	0.000	0.000	0.000
436	A	657	GLN	0	-0.033	-0.018	60.157	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	658	LEU	0	-0.076	-0.042	59.363	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	659	ALA	0	0.008	0.010	62.689	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	660	ASP	-1	-0.843	-0.950	65.895	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	661	ALA	0	-0.028	-0.009	64.088	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	662	ARG	1	0.818	0.900	61.156	0.004	0.004	0.000	0.000	0.000	0.000
442	A	663	ARG	1	0.908	0.967	66.891	0.001	0.001	0.000	0.000	0.000	0.000
443	A	664	ASP	-1	-0.779	-0.886	67.882	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	665	LEU	0	-0.018	0.001	65.315	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	666	LYS	1	0.933	0.989	69.018	0.004	0.004	0.000	0.000	0.000	0.000
446	A	667	SER	0	0.005	-0.019	71.944	0.000	0.000	0.000	0.000	0.000	0.000
447	A	668	ALA	0	0.039	0.030	70.128	0.000	0.000	0.000	0.000	0.000	0.000
448	A	669	LYS	1	0.824	0.888	67.012	0.008	0.008	0.000	0.000	0.000	0.000
449	A	670	ALA	0	-0.039	-0.017	72.485	0.000	0.000	0.000	0.000	0.000	0.000
450	A	671	ASP	-1	-0.864	-0.926	75.016	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	672	ALA	0	-0.033	-0.049	73.190	0.000	0.000	0.000	0.000	0.000	0.000
452	A	673	LYS	1	0.880	0.949	75.271	0.008	0.008	0.000	0.000	0.000	0.000
453	A	674	VAL	0	0.019	0.009	77.608	0.000	0.000	0.000	0.000	0.000	0.000
454	A	675	MET	0	0.022	0.042	77.536	0.000	0.000	0.000	0.000	0.000	0.000
455	A	676	LYS	1	0.942	0.963	76.128	0.010	0.010	0.000	0.000	0.000	0.000
456	A	677	ASP	-1	-0.669	-0.822	75.679	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	678	ALA	0	-0.053	-0.040	71.705	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	679	LYS	1	0.926	0.975	71.234	0.012	0.012	0.000	0.000	0.000	0.000
459	A	680	THR	0	0.040	-0.007	71.371	0.000	0.000	0.000	0.000	0.000	0.000
460	A	681	LYS	1	0.958	0.982	69.972	0.013	0.013	0.000	0.000	0.000	0.000
461	A	682	LYS	1	0.964	0.968	65.412	0.014	0.014	0.000	0.000	0.000	0.000
462	A	683	VAL	0	0.035	0.047	66.735	0.000	0.000	0.000	0.000	0.000	0.000
463	A	684	VAL	0	0.011	0.004	67.521	0.000	0.000	0.000	0.000	0.000	0.000
464	A	685	GLU	-1	-0.914	-0.955	62.753	-0.015	-0.015	0.000	0.000	0.000	0.000
465	A	686	SER	0	-0.046	-0.044	62.896	0.000	0.000	0.000	0.000	0.000	0.000
466	A	687	LYS	1	0.958	0.974	63.111	0.007	0.007	0.000	0.000	0.000	0.000
467	A	688	LYS	1	0.991	0.986	62.504	0.012	0.012	0.000	0.000	0.000	0.000
468	A	689	LYS	1	0.922	0.986	58.748	0.016	0.016	0.000	0.000	0.000	0.000
469	A	690	ALA	0	-0.053	-0.024	58.866	0.000	0.000	0.000	0.000	0.000	0.000
470	A	691	VAL	0	0.029	0.027	59.976	0.001	0.001	0.000	0.000	0.000	0.000
471	A	692	GLN	0	0.016	0.006	56.242	0.000	0.000	0.000	0.000	0.000	0.000
472	A	693	ARG	1	0.925	0.959	54.928	0.011	0.011	0.000	0.000	0.000	0.000
473	A	694	LEU	0	0.000	0.016	55.114	0.000	0.000	0.000	0.000	0.000	0.000
474	A	695	GLU	-1	-0.790	-0.903	56.497	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	696	GLU	-1	-0.852	-0.907	49.633	-0.010	-0.010	0.000	0.000	0.000	0.000
476	A	697	GLN	0	-0.060	-0.056	52.232	0.002	0.002	0.000	0.000	0.000	0.000
477	A	698	LEU	0	0.011	0.004	52.614	0.001	0.001	0.000	0.000	0.000	0.000
478	A	699	MET	0	0.026	0.018	50.251	0.002	0.002	0.000	0.000	0.000	0.000
479	A	700	LYS	1	0.809	0.895	48.449	0.010	0.010	0.000	0.000	0.000	0.000
480	A	701	LEU	0	-0.065	-0.023	49.184	0.002	0.002	0.000	0.000	0.000	0.000
481	A	702	GLU	-1	-0.806	-0.932	50.852	0.005	0.005	0.000	0.000	0.000	0.000
482	A	703	VAL	0	0.019	0.014	45.948	0.002	0.002	0.000	0.000	0.000	0.000
483	A	704	GLN	0	-0.044	-0.036	46.249	0.004	0.004	0.000	0.000	0.000	0.000
484	A	705	ALA	0	-0.006	-0.005	47.148	0.002	0.002	0.000	0.000	0.000	0.000
485	A	706	THR	0	0.038	0.023	47.610	0.001	0.001	0.000	0.000	0.000	0.000
486	A	707	ASP	-1	-0.900	-0.949	42.579	0.017	0.017	0.000	0.000	0.000	0.000
487	A	708	ARG	1	0.878	0.912	44.892	-0.013	-0.013	0.000	0.000	0.000	0.000
488	A	709	GLU	-1	-0.987	-0.985	45.627	0.019	0.019	0.000	0.000	0.000	0.000
489	A	710	GLU	-1	-0.791	-0.893	44.567	0.016	0.016	0.000	0.000	0.000	0.000
490	A	711	ASN	0	-0.100	-0.030	38.937	0.001	0.001	0.000	0.000	0.000	0.000
491	A	712	LYS	1	0.920	0.962	42.438	-0.025	-0.025	0.000	0.000	0.000	0.000
492	A	713	GLN	0	0.013	-0.009	41.498	0.001	0.001	0.000	0.000	0.000	0.000
493	A	714	ILE	0	0.022	0.028	37.245	0.004	0.004	0.000	0.000	0.000	0.000
494	A	715	ALA	0	0.014	0.007	33.962	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	716	LEU	0	0.037	0.013	33.364	0.004	0.004	0.000	0.000	0.000	0.000
496	A	717	GLY	0	-0.042	-0.015	31.610	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	718	THR	0	0.042	-0.007	28.056	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	719	SER	0	0.046	0.040	27.155	0.007	0.007	0.000	0.000	0.000	0.000
499	A	720	LYS	1	0.929	0.974	27.469	-0.010	-0.010	0.000	0.000	0.000	0.000
500	A	721	LEU	0	-0.006	0.009	24.533	-0.008	-0.008	0.000	0.000	0.000	0.000
501	A	722	ASN	0	-0.127	-0.096	21.696	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	723	PHE	0	-0.036	-0.028	22.736	0.020	0.020	0.000	0.000	0.000	0.000
503	A	724	LEU	0	0.089	0.072	25.072	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	725	ASP	-1	-0.715	-0.828	23.411	-0.044	-0.044	0.000	0.000	0.000	0.000
505	A	726	PRO	0	-0.007	0.015	22.622	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	727	ARG	1	0.852	0.886	20.542	0.080	0.080	0.000	0.000	0.000	0.000
507	A	728	ILE	0	0.011	0.028	26.325	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	729	THR	0	-0.009	0.023	28.909	0.003	0.003	0.000	0.000	0.000	0.000
509	A	730	VAL	0	-0.047	-0.012	27.213	0.000	0.000	0.000	0.000	0.000	0.000
510	A	731	ALA	0	0.006	0.005	29.926	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	732	TRP	0	-0.009	-0.016	31.585	0.000	0.000	0.000	0.000	0.000	0.000
512	A	733	CYS	0	-0.065	-0.037	33.414	0.002	0.002	0.000	0.000	0.000	0.000
513	A	734	LYS	1	0.868	0.950	28.896	0.085	0.085	0.000	0.000	0.000	0.000
514	A	735	LYS	1	0.842	0.901	35.489	0.046	0.046	0.000	0.000	0.000	0.000
515	A	736	TRP	0	0.022	-0.004	37.668	0.002	0.002	0.000	0.000	0.000	0.000
516	A	737	GLY	0	0.015	0.026	38.861	0.002	0.002	0.000	0.000	0.000	0.000
517	A	738	VAL	0	-0.125	-0.059	37.547	0.003	0.003	0.000	0.000	0.000	0.000
518	A	739	PRO	0	0.011	0.008	36.293	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	740	ILE	0	0.169	0.055	29.812	0.005	0.005	0.000	0.000	0.000	0.000
520	A	741	GLU	-1	-0.898	-0.963	32.367	-0.035	-0.035	0.000	0.000	0.000	0.000
521	A	742	LYS	1	0.763	0.884	34.819	0.020	0.020	0.000	0.000	0.000	0.000
522	A	743	ILE	0	0.054	0.037	32.413	0.005	0.005	0.000	0.000	0.000	0.000
523	A	744	TYR	0	-0.004	0.006	27.810	0.004	0.004	0.000	0.000	0.000	0.000
524	A	745	ASN	0	0.020	0.015	29.768	-0.005	-0.005	0.000	0.000	0.000	0.000
525	A	746	LYS	1	1.002	0.966	29.499	0.000	0.000	0.000	0.000	0.000	0.000
526	A	747	THR	0	0.041	0.029	25.876	-0.005	-0.005	0.000	0.000	0.000	0.000
527	A	748	GLN	0	0.017	0.002	25.444	-0.008	-0.008	0.000	0.000	0.000	0.000
528	A	749	ARG	1	0.955	0.986	25.632	0.033	0.033	0.000	0.000	0.000	0.000
529	A	750	GLU	-1	-0.927	-0.963	23.454	-0.043	-0.043	0.000	0.000	0.000	0.000
530	A	751	LYS	1	0.789	0.910	20.274	-0.067	-0.067	0.000	0.000	0.000	0.000
531	A	752	PHE	0	-0.061	-0.045	20.850	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	753	ALA	0	0.068	0.035	21.211	-0.006	-0.006	0.000	0.000	0.000	0.000
533	A	754	TRP	0	0.048	0.017	18.652	-0.008	-0.008	0.000	0.000	0.000	0.000
534	A	755	ALA	0	0.005	-0.003	20.742	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	756	ILE	0	-0.047	-0.039	23.377	0.003	0.003	0.000	0.000	0.000	0.000
536	A	757	ASP	-1	-0.935	-0.972	23.097	-0.160	-0.160	0.000	0.000	0.000	0.000
537	A	758	MET	0	-0.017	0.018	19.341	0.005	0.005	0.000	0.000	0.000	0.000
538	A	759	ALA	0	-0.045	-0.021	24.515	0.003	0.003	0.000	0.000	0.000	0.000
539	A	760	ASP	-1	-0.850	-0.916	27.165	-0.102	-0.102	0.000	0.000	0.000	0.000
540	A	761	GLU	-1	-0.855	-0.919	30.146	-0.045	-0.045	0.000	0.000	0.000	0.000
541	A	762	ASP	-1	-0.846	-0.912	32.816	-0.050	-0.050	0.000	0.000	0.000	0.000
542	A	763	TYR	0	-0.048	-0.043	24.424	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	764	GLU	-1	-0.675	-0.778	28.951	-0.017	-0.017	0.000	0.000	0.000	0.000
544	A	765	PHE	0	-0.156	-0.099	23.803	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:215:ILE)