FMO DATABASE

FMODB ID: ZV93N

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	OptHSide
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	-11121513.644067
FMO2-HF: Nuclear repulsion	10895379.120957
FMO2-HF: Total energy	-226134.52311
FMO2-MP2: Total energy	-226789.668053

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.
-11.097	-1.094	7.287	-6.546	-10.742	-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 : -0.062 / q_NPA : -0.044

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	0.013	0.028	2.366	-4.430	0.362	0.550	-2.336	-3.006	-0.004
4	A	218	LYS	1	0.894	0.931	2.748	-0.721	1.010	0.614	-0.943	-1.402	-0.011
5	A	219	PHE	0	0.040	0.018	5.166	0.137	0.185	-0.001	-0.001	-0.045	0.000
6	A	220	LEU	0	-0.034	-0.025	8.143	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	221	GLU	-1	-0.764	-0.851	10.199	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	222	HIS	0	-0.041	-0.034	13.716	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	223	LYS	1	0.895	0.935	16.618	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	224	GLY	0	0.051	0.036	19.029	0.004	0.004	0.000	0.000	0.000	0.000
11	A	225	PRO	0	-0.090	-0.042	20.131	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	226	VAL	0	0.026	0.014	22.555	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	227	PHE	0	0.052	0.020	24.455	0.012	0.012	0.000	0.000	0.000	0.000
14	A	228	ALA	0	-0.011	0.001	28.157	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	229	PRO	0	0.035	0.018	30.903	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	230	PRO	0	0.026	0.007	34.241	0.005	0.005	0.000	0.000	0.000	0.000
17	A	231	TYR	0	-0.064	-0.048	36.830	0.000	0.000	0.000	0.000	0.000	0.000
18	A	232	GLU	-1	-0.947	-0.964	39.391	0.043	0.043	0.000	0.000	0.000	0.000
19	A	233	PRO	0	-0.044	-0.034	42.642	0.001	0.001	0.000	0.000	0.000	0.000
20	A	234	LEU	0	-0.028	-0.013	45.736	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	235	PRO	0	0.020	0.011	48.136	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	236	GLU	-1	-0.827	-0.909	51.264	0.035	0.035	0.000	0.000	0.000	0.000
23	A	237	ASN	0	-0.070	-0.055	54.271	0.000	0.000	0.000	0.000	0.000	0.000
24	A	238	VAL	0	-0.043	-0.019	50.367	0.000	0.000	0.000	0.000	0.000	0.000
25	A	239	LYS	1	0.877	0.958	52.690	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	240	PHE	0	0.028	0.000	50.899	0.001	0.001	0.000	0.000	0.000	0.000
27	A	241	TYR	0	0.005	-0.005	53.468	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	242	TYR	0	0.041	0.015	53.837	0.002	0.002	0.000	0.000	0.000	0.000
29	A	243	ASP	-1	-0.804	-0.901	56.087	0.038	0.038	0.000	0.000	0.000	0.000
30	A	244	GLY	0	0.003	0.014	58.763	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	245	LYS	1	0.931	0.972	59.351	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	246	VAL	0	0.022	0.009	57.121	0.002	0.002	0.000	0.000	0.000	0.000
33	A	247	MET	0	-0.039	-0.012	52.669	0.000	0.000	0.000	0.000	0.000	0.000
34	A	248	LYS	1	0.931	0.966	49.546	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	249	LEU	0	-0.040	-0.008	47.886	0.001	0.001	0.000	0.000	0.000	0.000
36	A	250	SER	0	0.026	-0.002	46.825	0.000	0.000	0.000	0.000	0.000	0.000
37	A	251	PRO	0	0.081	0.017	43.239	0.002	0.002	0.000	0.000	0.000	0.000
38	A	252	LYS	1	0.851	0.916	37.703	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	253	ALA	0	0.039	0.021	41.823	0.004	0.004	0.000	0.000	0.000	0.000
40	A	254	GLU	-1	-0.800	-0.874	44.564	0.049	0.049	0.000	0.000	0.000	0.000
41	A	255	GLU	-1	-0.802	-0.892	37.656	0.079	0.079	0.000	0.000	0.000	0.000
42	A	256	VAL	0	0.001	0.011	39.170	0.001	0.001	0.000	0.000	0.000	0.000
43	A	257	ALA	0	0.034	0.025	41.390	0.001	0.001	0.000	0.000	0.000	0.000
44	A	258	THR	0	-0.072	-0.051	41.929	0.000	0.000	0.000	0.000	0.000	0.000
45	A	259	PHE	0	-0.038	-0.026	36.974	0.000	0.000	0.000	0.000	0.000	0.000
46	A	260	PHE	0	0.060	0.027	40.850	0.000	0.000	0.000	0.000	0.000	0.000
47	A	261	ALA	0	0.030	0.015	43.296	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	262	LYS	1	0.833	0.923	40.047	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	263	MET	0	-0.124	-0.060	39.283	0.003	0.003	0.000	0.000	0.000	0.000
50	A	264	LEU	0	0.040	0.018	43.209	0.001	0.001	0.000	0.000	0.000	0.000
51	A	265	ASP	-1	-0.875	-0.898	46.638	0.048	0.048	0.000	0.000	0.000	0.000
52	A	266	HIS	0	0.056	0.022	39.974	0.004	0.004	0.000	0.000	0.000	0.000
53	A	267	GLU	-1	-0.806	-0.911	44.366	0.066	0.066	0.000	0.000	0.000	0.000
54	A	268	TYR	0	-0.092	-0.054	36.634	0.001	0.001	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.024	-0.006	42.816	0.001	0.001	0.000	0.000	0.000	0.000
56	A	270	THR	0	-0.023	-0.031	45.365	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	271	LYS	1	0.933	0.976	41.032	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	272	GLU	-1	-0.791	-0.897	45.768	0.066	0.066	0.000	0.000	0.000	0.000
59	A	273	ILE	0	0.003	0.015	40.213	0.000	0.000	0.000	0.000	0.000	0.000
60	A	274	PHE	0	0.004	0.008	38.628	0.003	0.003	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.963	0.977	42.119	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	276	LYS	1	0.863	0.931	44.097	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	277	ASN	0	-0.035	-0.037	39.209	0.000	0.000	0.000	0.000	0.000	0.000
64	A	278	PHE	0	0.028	0.008	40.888	0.001	0.001	0.000	0.000	0.000	0.000
65	A	279	PHE	0	-0.005	-0.007	41.863	0.000	0.000	0.000	0.000	0.000	0.000
66	A	280	LYS	1	0.838	0.931	39.050	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	281	ASP	-1	-0.769	-0.907	38.312	0.104	0.104	0.000	0.000	0.000	0.000
68	A	282	TRP	0	-0.001	-0.012	40.604	0.000	0.000	0.000	0.000	0.000	0.000
69	A	283	ARG	1	0.893	0.912	42.861	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	284	LYS	1	0.823	0.921	37.811	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	285	GLU	-1	-0.877	-0.908	38.261	0.090	0.090	0.000	0.000	0.000	0.000
72	A	286	MET	0	-0.058	-0.001	42.168	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	287	THR	0	-0.011	-0.029	45.958	0.000	0.000	0.000	0.000	0.000	0.000
74	A	288	ASN	0	0.045	-0.015	48.118	0.002	0.002	0.000	0.000	0.000	0.000
75	A	289	GLU	-1	-0.800	-0.875	50.701	0.042	0.042	0.000	0.000	0.000	0.000
76	A	290	GLU	-1	-0.748	-0.849	48.540	0.054	0.054	0.000	0.000	0.000	0.000
77	A	291	LYS	1	0.814	0.917	45.723	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	292	ASN	0	-0.036	-0.024	50.719	0.002	0.002	0.000	0.000	0.000	0.000
79	A	293	ILE	0	-0.031	0.005	53.904	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	294	ILE	0	0.038	0.001	49.996	0.000	0.000	0.000	0.000	0.000	0.000
81	A	295	THR	0	0.000	0.006	51.041	0.003	0.003	0.000	0.000	0.000	0.000
82	A	296	ASN	0	-0.015	-0.018	51.482	0.002	0.002	0.000	0.000	0.000	0.000
83	A	297	LEU	0	0.057	0.011	46.820	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	298	SER	0	-0.031	-0.034	50.476	0.000	0.000	0.000	0.000	0.000	0.000
85	A	299	LYS	1	0.858	0.940	53.406	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	300	CYS	0	-0.095	-0.002	51.133	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	301	ASP	-1	-0.780	-0.854	53.123	0.042	0.042	0.000	0.000	0.000	0.000
88	A	302	PHE	0	-0.008	-0.034	47.882	0.000	0.000	0.000	0.000	0.000	0.000
89	A	303	THR	0	-0.024	-0.038	50.816	0.000	0.000	0.000	0.000	0.000	0.000
90	A	304	GLN	0	0.077	0.040	53.128	0.000	0.000	0.000	0.000	0.000	0.000
91	A	305	MET	0	0.007	0.011	47.007	0.000	0.000	0.000	0.000	0.000	0.000
92	A	306	SER	0	-0.017	-0.005	47.877	0.000	0.000	0.000	0.000	0.000	0.000
93	A	307	GLN	0	0.022	0.002	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	308	TYR	0	0.079	0.050	47.065	0.000	0.000	0.000	0.000	0.000	0.000
95	A	309	PHE	0	0.070	0.030	44.378	0.000	0.000	0.000	0.000	0.000	0.000
96	A	310	LYS	1	0.818	0.904	46.395	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	311	ALA	0	0.031	0.015	48.291	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	312	GLN	0	-0.030	-0.030	45.728	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	313	THR	0	-0.074	-0.047	43.647	0.001	0.001	0.000	0.000	0.000	0.000
100	A	314	GLU	-1	-0.768	-0.832	45.771	0.031	0.031	0.000	0.000	0.000	0.000
101	A	315	ALA	0	0.063	0.015	48.155	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	316	ARG	1	0.892	0.944	41.739	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	317	LYS	1	0.727	0.843	45.463	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	318	GLN	0	-0.047	-0.038	46.410	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	319	MET	0	-0.048	0.004	46.411	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	320	SER	0	0.065	0.032	48.008	0.000	0.000	0.000	0.000	0.000	0.000
107	A	321	LYS	1	0.859	0.914	46.253	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	322	GLU	-1	-0.791	-0.894	45.098	0.012	0.012	0.000	0.000	0.000	0.000
109	A	323	GLU	-1	-0.784	-0.879	42.934	0.026	0.026	0.000	0.000	0.000	0.000
110	A	324	LYS	1	0.922	0.944	41.984	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	325	LEU	0	-0.017	-0.011	39.964	0.001	0.001	0.000	0.000	0.000	0.000
112	A	326	LYS	1	0.946	0.969	39.488	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	327	ILE	0	0.040	0.028	38.028	0.001	0.001	0.000	0.000	0.000	0.000
114	A	328	LYS	1	0.912	0.966	35.162	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	329	GLU	-1	-0.871	-0.909	34.577	0.005	0.005	0.000	0.000	0.000	0.000
116	A	330	GLU	-1	-0.883	-0.949	33.915	0.027	0.027	0.000	0.000	0.000	0.000
117	A	331	ASN	0	-0.121	-0.078	32.103	0.008	0.008	0.000	0.000	0.000	0.000
118	A	332	GLU	-1	-0.846	-0.934	30.368	0.003	0.003	0.000	0.000	0.000	0.000
119	A	333	LYS	1	0.837	0.904	29.254	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	334	LEU	0	0.063	0.045	27.996	0.000	0.000	0.000	0.000	0.000	0.000
121	A	335	LEU	0	-0.050	-0.028	24.677	0.005	0.005	0.000	0.000	0.000	0.000
122	A	336	LYS	1	0.922	0.956	24.727	0.013	0.013	0.000	0.000	0.000	0.000
123	A	337	GLU	-1	-0.878	-0.907	24.530	0.016	0.016	0.000	0.000	0.000	0.000
124	A	338	TYR	0	-0.012	-0.040	22.552	0.003	0.003	0.000	0.000	0.000	0.000
125	A	339	GLY	0	-0.045	-0.001	21.491	0.014	0.014	0.000	0.000	0.000	0.000
126	A	340	PHE	0	-0.038	-0.027	18.948	0.000	0.000	0.000	0.000	0.000	0.000
127	A	341	CYS	0	-0.028	0.009	14.477	0.018	0.018	0.000	0.000	0.000	0.000
128	A	342	ILE	0	0.022	0.005	13.039	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	343	MET	0	-0.006	0.013	8.495	0.012	0.012	0.000	0.000	0.000	0.000
130	A	344	ASP	-1	-0.790	-0.904	6.076	-1.242	-1.242	0.000	0.000	0.000	0.000
131	A	345	ASN	0	-0.024	-0.010	9.432	0.112	0.112	0.000	0.000	0.000	0.000
132	A	346	HIS	0	0.053	0.028	12.552	0.067	0.067	0.000	0.000	0.000	0.000
133	A	347	LYS	1	0.951	0.988	13.984	0.084	0.084	0.000	0.000	0.000	0.000
134	A	348	GLU	-1	-0.724	-0.850	12.681	-0.124	-0.124	0.000	0.000	0.000	0.000
135	A	349	ARG	1	0.890	0.943	16.067	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	350	ILE	0	-0.014	-0.009	16.759	0.023	0.023	0.000	0.000	0.000	0.000
137	A	351	ALA	0	-0.057	-0.036	18.318	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	352	ASN	0	-0.034	-0.036	19.099	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	353	PHE	0	0.060	0.020	21.214	0.011	0.011	0.000	0.000	0.000	0.000
140	A	354	LYS	1	0.917	0.987	22.177	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	355	ILE	0	-0.005	0.000	23.028	0.014	0.014	0.000	0.000	0.000	0.000
142	A	356	GLU	-1	-0.875	-0.934	24.854	0.183	0.183	0.000	0.000	0.000	0.000
143	A	357	PRO	0	-0.001	-0.003	27.397	0.000	0.000	0.000	0.000	0.000	0.000
144	A	358	PRO	0	-0.011	0.021	31.063	0.007	0.007	0.000	0.000	0.000	0.000
145	A	359	GLY	0	0.018	-0.003	32.974	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	360	LEU	0	-0.024	0.005	35.128	0.003	0.003	0.000	0.000	0.000	0.000
147	A	361	PHE	0	-0.009	-0.007	29.179	0.001	0.001	0.000	0.000	0.000	0.000
148	A	362	ARG	1	0.897	0.952	33.275	-0.095	-0.095	0.000	0.000	0.000	0.000
149	A	363	GLY	0	0.017	0.016	32.793	0.006	0.006	0.000	0.000	0.000	0.000
150	A	364	ARG	1	0.843	0.914	30.321	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	365	GLY	0	0.091	0.040	34.647	0.003	0.003	0.000	0.000	0.000	0.000
152	A	366	ASN	0	0.008	0.017	37.458	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	367	HIS	0	-0.028	-0.024	31.257	0.002	0.002	0.000	0.000	0.000	0.000
154	A	368	PRO	0	0.109	0.063	35.394	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	369	LYS	1	0.794	0.895	31.107	-0.169	-0.169	0.000	0.000	0.000	0.000
156	A	370	MET	0	-0.088	-0.023	35.801	0.000	0.000	0.000	0.000	0.000	0.000
157	A	371	GLY	0	0.011	-0.013	36.762	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	372	MET	0	-0.022	0.016	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	373	LEU	0	0.024	0.020	35.393	0.002	0.002	0.000	0.000	0.000	0.000
160	A	374	LYS	1	0.821	0.915	28.284	-0.144	-0.144	0.000	0.000	0.000	0.000
161	A	375	ARG	1	0.822	0.880	25.850	-0.179	-0.179	0.000	0.000	0.000	0.000
162	A	376	ARG	1	0.817	0.886	30.847	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	377	ILE	0	0.010	-0.001	24.598	0.001	0.001	0.000	0.000	0.000	0.000
164	A	378	MET	0	0.023	0.015	27.475	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	379	PRO	0	0.035	0.021	24.980	0.016	0.016	0.000	0.000	0.000	0.000
166	A	380	GLU	-1	-0.708	-0.835	24.182	0.116	0.116	0.000	0.000	0.000	0.000
167	A	381	ASP	-1	-0.903	-0.955	24.571	0.183	0.183	0.000	0.000	0.000	0.000
168	A	382	ILE	0	-0.099	-0.044	20.023	0.025	0.025	0.000	0.000	0.000	0.000
169	A	383	ILE	0	-0.007	0.016	15.591	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	384	ILE	0	-0.020	-0.025	15.717	0.015	0.015	0.000	0.000	0.000	0.000
171	A	385	ASN	0	-0.024	-0.020	8.659	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	386	CYS	0	-0.015	-0.005	10.732	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	387	SER	0	0.039	0.006	8.471	0.062	0.062	0.000	0.000	0.000	0.000
174	A	388	LYS	1	0.953	0.968	9.883	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	389	ASP	-1	-0.835	-0.892	11.132	-0.219	-0.219	0.000	0.000	0.000	0.000
176	A	390	ALA	0	-0.028	0.003	12.728	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	391	LYS	1	0.861	0.909	14.498	0.050	0.050	0.000	0.000	0.000	0.000
178	A	392	VAL	0	0.004	-0.010	16.511	0.011	0.011	0.000	0.000	0.000	0.000
179	A	393	PRO	0	-0.026	0.016	17.664	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	394	SER	0	0.030	0.008	20.618	0.008	0.008	0.000	0.000	0.000	0.000
181	A	395	PRO	0	-0.038	-0.008	23.733	0.002	0.002	0.000	0.000	0.000	0.000
182	A	396	PRO	0	0.009	-0.007	25.477	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	397	PRO	0	0.038	0.005	28.858	0.002	0.002	0.000	0.000	0.000	0.000
184	A	398	GLY	0	0.024	0.024	31.734	0.001	0.001	0.000	0.000	0.000	0.000
185	A	399	HIS	1	0.791	0.874	28.547	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	400	LYS	1	0.956	0.975	26.288	-0.082	-0.082	0.000	0.000	0.000	0.000
187	A	401	TRP	0	0.026	-0.011	21.298	0.011	0.011	0.000	0.000	0.000	0.000
188	A	402	LYS	1	0.866	0.942	21.209	-0.216	-0.216	0.000	0.000	0.000	0.000
189	A	403	GLU	-1	-0.784	-0.870	15.806	0.360	0.360	0.000	0.000	0.000	0.000
190	A	404	VAL	0	-0.014	0.002	15.791	0.016	0.016	0.000	0.000	0.000	0.000
191	A	405	ARG	1	0.816	0.880	11.841	-0.503	-0.503	0.000	0.000	0.000	0.000
192	A	406	HIS	0	0.020	-0.007	9.959	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	407	ASP	-1	-0.827	-0.919	6.261	1.820	1.820	0.000	0.000	0.000	0.000
194	A	408	ASN	0	0.012	0.015	2.345	-0.955	-0.261	3.467	-1.122	-3.038	-0.008
195	A	409	LYS	1	0.905	0.952	2.372	-4.363	-1.525	2.655	-2.396	-3.096	-0.015
196	A	410	VAL	0	-0.034	0.002	3.396	1.075	0.975	0.002	0.252	-0.155	0.000
197	A	411	THR	0	0.022	-0.019	6.567	-0.320	-0.320	0.000	0.000	0.000	0.000
198	A	412	TRP	0	-0.061	-0.009	8.603	-0.229	-0.229	0.000	0.000	0.000	0.000
199	A	413	LEU	0	0.078	0.045	11.077	0.031	0.031	0.000	0.000	0.000	0.000
200	A	414	VAL	0	0.007	0.007	13.449	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	415	SER	0	-0.011	-0.015	15.315	0.036	0.036	0.000	0.000	0.000	0.000
202	A	416	TRP	0	0.065	0.051	17.670	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	417	THR	0	0.061	0.037	20.754	0.023	0.023	0.000	0.000	0.000	0.000
204	A	418	GLU	-1	-0.860	-0.935	22.783	0.186	0.186	0.000	0.000	0.000	0.000
205	A	419	ASN	0	0.025	0.008	25.516	0.008	0.008	0.000	0.000	0.000	0.000
206	A	420	ILE	0	-0.062	-0.027	28.716	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	421	GLN	0	0.028	-0.002	26.700	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	422	GLY	0	0.031	0.022	26.083	0.012	0.012	0.000	0.000	0.000	0.000
209	A	423	SER	0	-0.042	-0.014	22.229	0.030	0.030	0.000	0.000	0.000	0.000
210	A	424	ILE	0	0.000	-0.007	16.795	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	425	LYS	1	0.837	0.921	19.365	-0.213	-0.213	0.000	0.000	0.000	0.000
212	A	426	TYR	0	0.050	0.003	14.121	0.023	0.023	0.000	0.000	0.000	0.000
213	A	427	ILE	0	-0.034	0.016	16.513	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	428	MET	0	-0.026	-0.024	12.320	0.030	0.030	0.000	0.000	0.000	0.000
215	A	429	LEU	0	0.056	0.026	12.161	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	430	ASN	0	-0.009	-0.012	15.762	0.025	0.025	0.000	0.000	0.000	0.000
217	A	431	PRO	0	-0.014	-0.036	17.244	0.000	0.000	0.000	0.000	0.000	0.000
218	A	432	SER	0	-0.002	-0.019	17.843	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	433	SER	0	-0.046	-0.017	13.679	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	434	ARG	1	0.902	0.929	6.162	1.011	1.011	0.000	0.000	0.000	0.000
221	A	435	ILE	0	-0.003	-0.014	7.272	0.058	0.058	0.000	0.000	0.000	0.000
222	A	436	LYS	1	0.825	0.923	10.934	-0.277	-0.277	0.000	0.000	0.000	0.000
223	A	437	GLY	0	0.074	0.027	14.013	0.033	0.033	0.000	0.000	0.000	0.000
224	A	438	GLU	-1	-0.813	-0.859	9.051	-0.598	-0.598	0.000	0.000	0.000	0.000
225	A	439	LYS	1	0.992	0.988	10.574	-0.786	-0.786	0.000	0.000	0.000	0.000
226	A	440	ASP	-1	-0.842	-0.914	12.349	0.174	0.174	0.000	0.000	0.000	0.000
227	A	441	TRP	0	0.033	0.028	12.741	0.004	0.004	0.000	0.000	0.000	0.000
228	A	442	GLN	0	0.026	0.002	10.031	0.065	0.065	0.000	0.000	0.000	0.000
229	A	443	LYS	1	0.710	0.846	14.794	-0.137	-0.137	0.000	0.000	0.000	0.000
230	A	444	TYR	0	-0.020	-0.019	16.843	0.015	0.015	0.000	0.000	0.000	0.000
231	A	445	GLU	-1	-0.756	-0.835	16.949	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	446	THR	0	0.015	0.021	15.938	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	447	ALA	0	0.024	0.020	18.628	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	448	ARG	1	0.870	0.926	21.902	0.009	0.009	0.000	0.000	0.000	0.000
235	A	449	ARG	1	0.775	0.868	16.085	-0.118	-0.118	0.000	0.000	0.000	0.000
236	A	450	LEU	0	0.036	-0.005	22.142	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	451	LYS	1	0.876	0.928	23.825	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	452	LYS	1	0.912	0.959	23.241	0.013	0.013	0.000	0.000	0.000	0.000
239	A	453	CYS	0	-0.033	0.003	24.211	0.001	0.001	0.000	0.000	0.000	0.000
240	A	454	VAL	0	0.017	0.012	27.191	0.006	0.006	0.000	0.000	0.000	0.000
241	A	455	ASP	-1	-0.863	-0.918	28.998	0.040	0.040	0.000	0.000	0.000	0.000
242	A	456	LYS	1	0.916	0.959	26.896	-0.053	-0.053	0.000	0.000	0.000	0.000
243	A	457	ILE	0	0.045	0.001	25.177	0.004	0.004	0.000	0.000	0.000	0.000
244	A	458	ARG	1	0.812	0.881	29.681	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	459	ASN	0	-0.020	-0.018	32.782	0.004	0.004	0.000	0.000	0.000	0.000
246	A	460	GLN	0	0.045	0.024	29.581	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	461	TYR	0	-0.031	-0.043	30.553	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	462	ARG	1	0.847	0.914	33.098	-0.052	-0.052	0.000	0.000	0.000	0.000
249	A	463	GLU	-1	-0.834	-0.905	36.000	0.041	0.041	0.000	0.000	0.000	0.000
250	A	464	ASP	-1	-0.802	-0.898	32.424	0.083	0.083	0.000	0.000	0.000	0.000
251	A	465	TRP	0	-0.071	-0.030	35.639	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	466	LYS	1	0.807	0.892	38.559	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	467	SER	0	0.013	0.023	36.263	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	468	LYS	1	0.947	0.981	37.117	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	469	GLU	-1	-0.808	-0.904	34.599	0.087	0.087	0.000	0.000	0.000	0.000
256	A	470	MET	0	0.073	0.035	37.043	0.004	0.004	0.000	0.000	0.000	0.000
257	A	471	LYS	1	0.983	0.996	30.953	-0.105	-0.105	0.000	0.000	0.000	0.000
258	A	472	VAL	0	-0.109	-0.047	32.477	0.008	0.008	0.000	0.000	0.000	0.000
259	A	473	ARG	1	0.844	0.914	33.747	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	474	GLN	0	0.010	0.015	34.545	0.003	0.003	0.000	0.000	0.000	0.000
261	A	475	ARG	1	0.896	0.934	28.130	-0.107	-0.107	0.000	0.000	0.000	0.000
262	A	476	ALA	0	-0.036	-0.026	31.292	0.004	0.004	0.000	0.000	0.000	0.000
263	A	477	VAL	0	-0.017	-0.007	32.821	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	478	ALA	0	0.053	0.032	31.067	0.000	0.000	0.000	0.000	0.000	0.000
265	A	479	LEU	0	-0.040	-0.040	27.250	0.003	0.003	0.000	0.000	0.000	0.000
266	A	480	TYR	0	0.068	0.036	30.486	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	481	PHE	0	0.060	0.020	33.524	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	482	ILE	0	-0.056	-0.030	26.987	0.003	0.003	0.000	0.000	0.000	0.000
269	A	483	ASP	-1	-0.820	-0.852	29.871	0.083	0.083	0.000	0.000	0.000	0.000
270	A	484	LYS	1	0.846	0.929	30.978	-0.064	-0.064	0.000	0.000	0.000	0.000
271	A	485	LEU	0	0.010	0.004	34.190	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	486	ALA	0	-0.001	0.029	30.102	0.002	0.002	0.000	0.000	0.000	0.000
273	A	487	LEU	0	0.017	0.028	29.935	0.013	0.013	0.000	0.000	0.000	0.000
274	A	488	ARG	1	0.916	0.944	26.773	-0.147	-0.147	0.000	0.000	0.000	0.000
275	A	489	ALA	0	0.025	0.003	24.252	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	490	GLY	0	0.060	0.039	26.379	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	491	ASN	0	-0.047	-0.023	22.291	0.001	0.001	0.000	0.000	0.000	0.000
278	A	492	GLU	-1	-0.853	-0.914	26.438	0.177	0.177	0.000	0.000	0.000	0.000
279	A	493	LYS	1	0.816	0.894	27.206	-0.174	-0.174	0.000	0.000	0.000	0.000
280	A	494	GLU	-1	-0.914	-0.954	27.698	0.209	0.209	0.000	0.000	0.000	0.000
281	A	495	GLU	-1	-0.869	-0.946	30.068	0.125	0.125	0.000	0.000	0.000	0.000
282	A	496	GLY	0	0.032	0.028	33.838	0.000	0.000	0.000	0.000	0.000	0.000
283	A	497	GLU	-1	-0.784	-0.881	29.547	0.169	0.169	0.000	0.000	0.000	0.000
284	A	498	THR	0	-0.052	-0.045	29.392	0.007	0.007	0.000	0.000	0.000	0.000
285	A	499	ALA	0	-0.007	0.006	32.700	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	500	ASP	-1	-0.827	-0.874	34.036	0.129	0.129	0.000	0.000	0.000	0.000
287	A	501	THR	0	-0.130	-0.061	32.311	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	502	VAL	0	0.059	0.045	32.587	0.008	0.008	0.000	0.000	0.000	0.000
289	A	503	GLY	0	-0.079	-0.063	30.266	0.001	0.001	0.000	0.000	0.000	0.000
290	A	504	CYS	0	-0.074	-0.013	30.006	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	505	CYS	0	-0.047	-0.062	28.477	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	506	SER	0	0.030	0.026	30.676	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	507	LEU	0	-0.035	0.011	32.616	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	508	ARG	1	0.841	0.891	35.884	-0.111	-0.111	0.000	0.000	0.000	0.000
295	A	509	VAL	0	0.019	0.000	38.684	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	510	GLU	-1	-0.828	-0.901	41.405	0.088	0.088	0.000	0.000	0.000	0.000
297	A	511	HIS	0	-0.072	-0.034	38.044	0.001	0.001	0.000	0.000	0.000	0.000
298	A	512	ILE	0	-0.063	-0.045	39.770	0.000	0.000	0.000	0.000	0.000	0.000
299	A	513	ASN	0	0.008	0.009	42.553	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	514	LEU	0	-0.050	-0.027	43.718	0.001	0.001	0.000	0.000	0.000	0.000
301	A	515	HIS	0	0.008	-0.014	47.329	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	516	PRO	0	-0.033	-0.023	49.858	0.000	0.000	0.000	0.000	0.000	0.000
303	A	517	GLU	-1	-0.910	-0.957	51.707	0.034	0.034	0.000	0.000	0.000	0.000
304	A	518	LEU	0	-0.046	-0.033	49.085	0.001	0.001	0.000	0.000	0.000	0.000
305	A	519	ASP	-1	-0.838	-0.919	51.421	0.044	0.044	0.000	0.000	0.000	0.000
306	A	520	GLY	0	0.008	0.014	53.154	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	521	GLN	0	-0.058	-0.017	48.615	0.001	0.001	0.000	0.000	0.000	0.000
308	A	522	GLU	-1	-0.724	-0.843	50.314	0.037	0.037	0.000	0.000	0.000	0.000
309	A	523	TYR	0	-0.141	-0.105	46.637	0.001	0.001	0.000	0.000	0.000	0.000
310	A	524	VAL	0	0.032	0.024	45.852	0.003	0.003	0.000	0.000	0.000	0.000
311	A	525	VAL	0	0.013	0.012	40.957	0.000	0.000	0.000	0.000	0.000	0.000
312	A	526	GLU	-1	-0.803	-0.872	43.157	0.059	0.059	0.000	0.000	0.000	0.000
313	A	527	PHE	0	-0.066	-0.039	37.405	0.004	0.004	0.000	0.000	0.000	0.000
314	A	528	ASP	-1	-0.734	-0.846	41.314	0.072	0.072	0.000	0.000	0.000	0.000
315	A	529	PHE	0	0.010	0.024	33.964	0.003	0.003	0.000	0.000	0.000	0.000
316	A	530	LEU	0	-0.003	0.011	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	531	GLY	0	0.083	0.037	33.135	0.006	0.006	0.000	0.000	0.000	0.000
318	A	532	LYS	1	0.818	0.875	25.401	-0.189	-0.189	0.000	0.000	0.000	0.000
319	A	533	ASP	-1	-0.834	-0.907	29.843	0.155	0.155	0.000	0.000	0.000	0.000
320	A	534	SER	0	0.040	0.013	32.508	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	535	ILE	0	-0.062	-0.006	34.174	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	536	ARG	1	0.871	0.896	36.118	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	537	TYR	0	-0.018	-0.012	35.681	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	538	TYR	0	-0.013	-0.024	38.507	0.000	0.000	0.000	0.000	0.000	0.000
325	A	539	ASN	0	-0.038	-0.038	38.988	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	540	LYS	1	0.919	0.981	42.298	-0.049	-0.049	0.000	0.000	0.000	0.000
327	A	541	VAL	0	-0.022	-0.026	39.786	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	542	PRO	0	0.080	0.062	43.046	0.001	0.001	0.000	0.000	0.000	0.000
329	A	543	VAL	0	-0.099	-0.066	40.709	0.003	0.003	0.000	0.000	0.000	0.000
330	A	544	GLU	-1	-0.751	-0.856	40.277	0.046	0.046	0.000	0.000	0.000	0.000
331	A	545	LYS	1	0.936	0.970	43.163	-0.035	-0.035	0.000	0.000	0.000	0.000
332	A	546	ARG	1	0.868	0.900	41.949	-0.045	-0.045	0.000	0.000	0.000	0.000
333	A	547	VAL	0	0.030	0.024	38.788	0.002	0.002	0.000	0.000	0.000	0.000
334	A	548	PHE	0	0.026	0.028	41.388	0.002	0.002	0.000	0.000	0.000	0.000
335	A	549	LYS	1	0.976	0.964	44.389	-0.042	-0.042	0.000	0.000	0.000	0.000
336	A	550	ASN	0	-0.059	-0.010	40.391	0.000	0.000	0.000	0.000	0.000	0.000
337	A	551	LEU	0	-0.006	0.003	39.039	0.003	0.003	0.000	0.000	0.000	0.000
338	A	552	GLN	0	0.055	0.018	42.425	0.001	0.001	0.000	0.000	0.000	0.000
339	A	553	LEU	0	0.013	0.017	42.968	0.001	0.001	0.000	0.000	0.000	0.000
340	A	554	PHE	0	-0.060	-0.053	37.849	0.002	0.002	0.000	0.000	0.000	0.000
341	A	555	MET	0	0.009	-0.008	41.724	0.003	0.003	0.000	0.000	0.000	0.000
342	A	556	GLU	-1	-0.932	-0.927	44.137	0.056	0.056	0.000	0.000	0.000	0.000
343	A	557	ASN	0	-0.092	-0.053	45.858	0.000	0.000	0.000	0.000	0.000	0.000
344	A	558	LYS	1	0.765	0.880	39.458	-0.088	-0.088	0.000	0.000	0.000	0.000
345	A	559	GLN	0	-0.006	0.006	44.768	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	560	PRO	0	0.026	-0.003	44.013	0.003	0.003	0.000	0.000	0.000	0.000
347	A	561	GLU	-1	-0.867	-0.952	41.870	0.082	0.082	0.000	0.000	0.000	0.000
348	A	562	ASP	-1	-0.836	-0.892	40.227	0.094	0.094	0.000	0.000	0.000	0.000
349	A	563	ASP	-1	-0.913	-0.953	35.294	0.128	0.128	0.000	0.000	0.000	0.000
350	A	564	LEU	0	0.009	-0.004	37.212	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	565	PHE	0	-0.096	-0.067	33.626	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	566	ASP	-1	-0.663	-0.798	33.758	0.110	0.110	0.000	0.000	0.000	0.000
353	A	567	ARG	1	0.813	0.885	33.785	-0.100	-0.100	0.000	0.000	0.000	0.000
354	A	568	LEU	0	-0.027	-0.010	29.366	0.004	0.004	0.000	0.000	0.000	0.000
355	A	569	ASN	0	0.094	0.042	26.211	0.013	0.013	0.000	0.000	0.000	0.000
356	A	570	THR	0	0.058	0.002	23.665	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	571	GLY	0	-0.004	0.019	21.983	0.012	0.012	0.000	0.000	0.000	0.000
358	A	572	ILE	0	0.040	0.016	22.741	0.002	0.002	0.000	0.000	0.000	0.000
359	A	573	LEU	0	0.011	0.015	24.545	0.000	0.000	0.000	0.000	0.000	0.000
360	A	574	ASN	0	0.008	-0.033	19.919	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	575	LYS	1	0.814	0.924	18.907	-0.213	-0.213	0.000	0.000	0.000	0.000
362	A	576	HIS	0	0.035	0.003	21.741	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	577	LEU	0	-0.005	-0.003	22.047	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	578	GLN	0	-0.099	-0.053	15.859	0.034	0.034	0.000	0.000	0.000	0.000
365	A	579	ASP	-1	-0.819	-0.882	19.479	0.158	0.158	0.000	0.000	0.000	0.000
366	A	580	LEU	0	-0.096	-0.035	21.937	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	581	MET	0	-0.078	-0.045	19.619	-0.029	-0.029	0.000	0.000	0.000	0.000
368	A	582	GLU	-1	-0.800	-0.890	13.985	0.241	0.241	0.000	0.000	0.000	0.000
369	A	583	GLY	0	0.038	0.011	14.974	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	584	LEU	0	-0.061	0.004	15.797	0.000	0.000	0.000	0.000	0.000	0.000
371	A	585	THR	0	0.019	-0.017	17.217	0.011	0.011	0.000	0.000	0.000	0.000
372	A	586	ALA	0	0.059	0.007	20.163	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	587	LYS	1	0.911	0.952	17.937	-0.332	-0.332	0.000	0.000	0.000	0.000
374	A	588	VAL	0	-0.010	0.005	19.108	-0.015	-0.015	0.000	0.000	0.000	0.000
375	A	589	PHE	0	0.091	0.049	21.804	-0.021	-0.021	0.000	0.000	0.000	0.000
376	A	590	ARG	1	0.842	0.924	25.162	-0.154	-0.154	0.000	0.000	0.000	0.000
377	A	591	THR	0	-0.070	-0.025	21.590	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	592	TYR	0	0.059	0.021	24.459	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	593	ASN	0	0.040	0.025	26.036	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	594	ALA	0	-0.005	0.006	27.473	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	595	SER	0	0.010	-0.018	25.998	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	596	ILE	0	-0.022	-0.009	28.269	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	597	THR	0	0.007	-0.006	30.426	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	598	LEU	0	0.010	0.007	30.428	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	599	GLN	0	-0.059	-0.048	31.056	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	600	GLN	0	-0.015	-0.014	33.303	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	601	GLN	0	0.046	0.007	36.226	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	602	LEU	0	-0.045	0.008	33.863	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	603	LYS	1	0.836	0.921	34.386	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	604	GLU	-1	-0.857	-0.896	38.694	0.025	0.025	0.000	0.000	0.000	0.000
391	A	605	LEU	0	-0.015	-0.010	40.058	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	606	THR	0	-0.100	-0.067	39.841	0.000	0.000	0.000	0.000	0.000	0.000
393	A	607	ALA	0	0.067	0.055	42.352	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	608	PRO	0	0.017	-0.008	44.862	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	609	ASP	-1	-0.902	-0.943	45.892	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	610	GLU	-1	-0.889	-0.941	46.182	0.009	0.009	0.000	0.000	0.000	0.000
397	A	611	ASN	0	-0.020	-0.016	47.342	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	612	ILE	0	0.047	0.011	41.721	0.002	0.002	0.000	0.000	0.000	0.000
399	A	613	PRO	0	0.001	-0.011	43.171	0.002	0.002	0.000	0.000	0.000	0.000
400	A	614	ALA	0	0.065	0.039	44.225	0.003	0.003	0.000	0.000	0.000	0.000
401	A	615	LYS	1	0.864	0.950	41.570	0.002	0.002	0.000	0.000	0.000	0.000
402	A	616	ILE	0	-0.046	-0.024	39.275	0.002	0.002	0.000	0.000	0.000	0.000
403	A	617	LEU	0	-0.014	-0.001	40.180	0.003	0.003	0.000	0.000	0.000	0.000
404	A	618	SER	0	0.000	-0.009	41.623	0.003	0.003	0.000	0.000	0.000	0.000
405	A	619	TYR	0	-0.011	-0.035	31.331	0.006	0.006	0.000	0.000	0.000	0.000
406	A	620	ASN	0	-0.066	-0.050	36.872	0.005	0.005	0.000	0.000	0.000	0.000
407	A	621	ARG	1	0.831	0.886	38.215	-0.020	-0.020	0.000	0.000	0.000	0.000
408	A	622	ALA	0	0.043	0.021	36.533	0.004	0.004	0.000	0.000	0.000	0.000
409	A	623	ASN	0	-0.010	-0.016	32.881	0.009	0.009	0.000	0.000	0.000	0.000
410	A	624	ARG	1	0.825	0.893	34.830	-0.032	-0.032	0.000	0.000	0.000	0.000
411	A	625	ALA	0	0.033	0.032	36.613	0.006	0.006	0.000	0.000	0.000	0.000
412	A	626	VAL	0	0.000	-0.001	30.600	0.005	0.005	0.000	0.000	0.000	0.000
413	A	627	ALA	0	-0.052	-0.033	32.567	0.009	0.009	0.000	0.000	0.000	0.000
414	A	628	ILE	0	0.018	0.011	33.700	0.006	0.006	0.000	0.000	0.000	0.000
415	A	629	LEU	0	0.034	0.037	30.964	0.005	0.005	0.000	0.000	0.000	0.000
416	A	630	CYS	0	-0.150	-0.070	29.902	0.010	0.010	0.000	0.000	0.000	0.000
417	A	631	ASN	0	0.003	-0.007	31.622	0.006	0.006	0.000	0.000	0.000	0.000
418	A	632	HIS	0	-0.082	-0.039	28.673	0.000	0.000	0.000	0.000	0.000	0.000
419	A	633	GLN	0	0.033	0.026	33.949	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	641	GLU	-1	-0.773	-0.874	48.267	0.037	0.037	0.000	0.000	0.000	0.000
421	A	642	LYS	1	0.951	0.977	49.817	-0.036	-0.036	0.000	0.000	0.000	0.000
422	A	643	SER	0	-0.049	-0.049	49.280	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	644	MET	0	0.047	0.018	48.409	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	645	MET	0	0.050	0.035	53.177	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	646	ASN	0	-0.006	-0.006	52.773	0.000	0.000	0.000	0.000	0.000	0.000
426	A	647	LEU	0	-0.037	-0.011	49.379	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	648	GLN	0	0.103	0.045	53.948	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	649	THR	0	0.046	0.042	56.876	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	650	LYS	1	0.924	0.950	52.414	-0.022	-0.022	0.000	0.000	0.000	0.000
430	A	651	ILE	0	-0.073	-0.042	53.477	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	652	ASP	-1	-0.837	-0.920	57.257	0.014	0.014	0.000	0.000	0.000	0.000
432	A	653	ALA	0	0.000	0.012	59.647	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	654	LYS	1	0.821	0.911	56.092	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	655	LYS	1	0.888	0.941	57.906	-0.015	-0.015	0.000	0.000	0.000	0.000
435	A	656	GLU	-1	-0.851	-0.929	61.533	0.009	0.009	0.000	0.000	0.000	0.000
436	A	657	GLN	0	-0.019	-0.003	60.434	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	658	LEU	0	-0.071	-0.044	59.576	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	659	ALA	0	0.012	0.014	62.801	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	660	ASP	-1	-0.791	-0.904	66.008	0.006	0.006	0.000	0.000	0.000	0.000
440	A	661	ALA	0	-0.035	-0.012	64.234	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	662	ARG	1	0.805	0.872	61.215	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	663	ARG	1	0.856	0.918	67.037	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	664	ASP	-1	-0.741	-0.842	68.167	0.002	0.002	0.000	0.000	0.000	0.000
444	A	665	LEU	0	-0.043	-0.024	65.496	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	666	LYS	1	0.939	0.994	69.195	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	667	SER	0	0.066	0.022	72.122	0.000	0.000	0.000	0.000	0.000	0.000
447	A	668	ALA	0	0.008	0.010	70.231	0.000	0.000	0.000	0.000	0.000	0.000
448	A	669	LYS	1	0.866	0.904	67.365	0.000	0.000	0.000	0.000	0.000	0.000
449	A	670	ALA	0	-0.035	-0.020	72.655	0.000	0.000	0.000	0.000	0.000	0.000
450	A	671	ASP	-1	-0.882	-0.925	75.505	0.000	0.000	0.000	0.000	0.000	0.000
451	A	672	ALA	0	-0.037	-0.050	73.368	0.000	0.000	0.000	0.000	0.000	0.000
452	A	673	LYS	1	0.878	0.951	75.437	0.001	0.001	0.000	0.000	0.000	0.000
453	A	674	VAL	0	0.023	0.010	77.772	0.000	0.000	0.000	0.000	0.000	0.000
454	A	675	MET	0	0.020	0.039	78.010	0.000	0.000	0.000	0.000	0.000	0.000
455	A	676	LYS	1	0.961	0.980	76.284	0.004	0.004	0.000	0.000	0.000	0.000
456	A	677	ASP	-1	-0.639	-0.812	75.809	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	678	ALA	0	-0.069	-0.043	71.834	0.000	0.000	0.000	0.000	0.000	0.000
458	A	679	LYS	1	0.978	1.000	71.393	0.006	0.006	0.000	0.000	0.000	0.000
459	A	680	THR	0	0.053	0.000	71.535	0.000	0.000	0.000	0.000	0.000	0.000
460	A	681	LYS	1	0.890	0.940	70.147	0.006	0.006	0.000	0.000	0.000	0.000
461	A	682	LYS	1	0.836	0.895	64.479	0.006	0.006	0.000	0.000	0.000	0.000
462	A	683	VAL	0	0.061	0.044	66.901	0.000	0.000	0.000	0.000	0.000	0.000
463	A	684	VAL	0	0.020	0.018	67.693	0.001	0.001	0.000	0.000	0.000	0.000
464	A	685	GLU	-1	-0.829	-0.891	62.878	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	686	SER	0	-0.050	-0.043	63.067	0.000	0.000	0.000	0.000	0.000	0.000
466	A	687	LYS	1	0.876	0.913	63.285	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	688	LYS	1	0.974	0.992	62.135	0.004	0.004	0.000	0.000	0.000	0.000
468	A	689	LYS	1	0.895	0.953	58.831	0.006	0.006	0.000	0.000	0.000	0.000
469	A	690	ALA	0	-0.058	-0.023	59.043	0.000	0.000	0.000	0.000	0.000	0.000
470	A	691	VAL	0	0.028	0.029	60.158	0.001	0.001	0.000	0.000	0.000	0.000
471	A	692	GLN	0	0.027	0.009	56.425	0.000	0.000	0.000	0.000	0.000	0.000
472	A	693	ARG	1	0.938	0.963	55.081	0.001	0.001	0.000	0.000	0.000	0.000
473	A	694	LEU	0	-0.010	0.010	55.298	0.001	0.001	0.000	0.000	0.000	0.000
474	A	695	GLU	-1	-0.730	-0.854	56.613	0.004	0.004	0.000	0.000	0.000	0.000
475	A	696	GLU	-1	-0.845	-0.898	49.754	0.004	0.004	0.000	0.000	0.000	0.000
476	A	697	GLN	0	-0.054	-0.038	52.401	0.002	0.002	0.000	0.000	0.000	0.000
477	A	698	LEU	0	0.000	0.001	52.729	0.001	0.001	0.000	0.000	0.000	0.000
478	A	699	MET	0	0.041	0.015	50.149	0.001	0.001	0.000	0.000	0.000	0.000
479	A	700	LYS	1	0.798	0.886	48.298	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	701	LEU	0	-0.064	-0.024	49.302	0.002	0.002	0.000	0.000	0.000	0.000
481	A	702	GLU	-1	-0.744	-0.886	50.973	0.016	0.016	0.000	0.000	0.000	0.000
482	A	703	VAL	0	0.009	0.013	46.030	0.002	0.002	0.000	0.000	0.000	0.000
483	A	704	GLN	0	-0.014	-0.016	46.081	0.004	0.004	0.000	0.000	0.000	0.000
484	A	705	ALA	0	-0.021	-0.005	47.272	0.003	0.003	0.000	0.000	0.000	0.000
485	A	706	THR	0	0.045	0.021	47.879	0.001	0.001	0.000	0.000	0.000	0.000
486	A	707	ASP	-1	-0.878	-0.919	42.583	0.036	0.036	0.000	0.000	0.000	0.000
487	A	708	ARG	1	0.880	0.904	44.995	-0.027	-0.027	0.000	0.000	0.000	0.000
488	A	709	GLU	-1	-0.989	-0.982	45.755	0.031	0.031	0.000	0.000	0.000	0.000
489	A	710	GLU	-1	-0.709	-0.815	44.540	0.032	0.032	0.000	0.000	0.000	0.000
490	A	711	ASN	0	-0.116	-0.059	39.170	0.003	0.003	0.000	0.000	0.000	0.000
491	A	712	LYS	1	0.911	0.961	42.567	-0.037	-0.037	0.000	0.000	0.000	0.000
492	A	713	GLN	0	0.023	-0.002	41.681	0.001	0.001	0.000	0.000	0.000	0.000
493	A	714	ILE	0	0.026	0.026	37.261	0.005	0.005	0.000	0.000	0.000	0.000
494	A	715	ALA	0	0.005	0.004	34.316	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	716	LEU	0	0.057	0.027	33.560	0.006	0.006	0.000	0.000	0.000	0.000
496	A	717	GLY	0	-0.049	-0.026	31.738	0.001	0.001	0.000	0.000	0.000	0.000
497	A	718	THR	0	0.042	0.003	28.170	0.001	0.001	0.000	0.000	0.000	0.000
498	A	719	SER	0	0.032	0.032	27.283	0.010	0.010	0.000	0.000	0.000	0.000
499	A	720	LYS	1	0.881	0.945	27.592	-0.037	-0.037	0.000	0.000	0.000	0.000
500	A	721	LEU	0	-0.021	0.000	24.256	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	722	ASN	0	-0.111	-0.079	22.039	0.004	0.004	0.000	0.000	0.000	0.000
502	A	723	PHE	0	-0.026	-0.031	22.859	0.021	0.021	0.000	0.000	0.000	0.000
503	A	724	LEU	0	0.081	0.063	25.192	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	725	ASP	-1	-0.713	-0.823	23.711	0.020	0.020	0.000	0.000	0.000	0.000
505	A	726	PRO	0	-0.022	0.007	22.776	-0.007	-0.007	0.000	0.000	0.000	0.000
506	A	727	ARG	1	0.825	0.873	20.708	0.008	0.008	0.000	0.000	0.000	0.000
507	A	728	ILE	0	0.012	0.033	26.419	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	729	THR	0	0.009	0.022	29.021	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	730	VAL	0	-0.048	-0.022	27.372	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	731	ALA	0	0.010	0.009	30.014	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	732	TRP	0	-0.001	-0.023	31.672	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	733	CYS	0	-0.073	-0.039	33.395	0.001	0.001	0.000	0.000	0.000	0.000
513	A	734	LYS	1	0.872	0.945	29.067	0.042	0.042	0.000	0.000	0.000	0.000
514	A	735	LYS	1	0.855	0.915	35.574	0.019	0.019	0.000	0.000	0.000	0.000
515	A	736	TRP	0	-0.012	-0.019	37.751	0.000	0.000	0.000	0.000	0.000	0.000
516	A	737	GLY	0	0.029	0.029	38.950	0.001	0.001	0.000	0.000	0.000	0.000
517	A	738	VAL	0	-0.118	-0.057	37.709	0.002	0.002	0.000	0.000	0.000	0.000
518	A	739	PRO	0	0.019	0.010	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	740	ILE	0	0.142	0.045	30.102	0.005	0.005	0.000	0.000	0.000	0.000
520	A	741	GLU	-1	-0.827	-0.911	32.802	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	742	LYS	1	0.768	0.882	35.003	-0.005	-0.005	0.000	0.000	0.000	0.000
522	A	743	ILE	0	0.050	0.038	32.646	0.004	0.004	0.000	0.000	0.000	0.000
523	A	744	TYR	0	0.013	0.018	27.747	0.005	0.005	0.000	0.000	0.000	0.000
524	A	745	ASN	0	0.035	0.015	30.082	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	746	LYS	1	0.961	0.951	29.694	-0.021	-0.021	0.000	0.000	0.000	0.000
526	A	747	THR	0	0.060	0.039	26.008	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	748	GLN	0	0.023	0.016	25.642	-0.006	-0.006	0.000	0.000	0.000	0.000
528	A	749	ARG	1	0.873	0.934	25.824	0.002	0.002	0.000	0.000	0.000	0.000
529	A	750	GLU	-1	-0.896	-0.954	23.588	0.008	0.008	0.000	0.000	0.000	0.000
530	A	751	LYS	1	0.726	0.867	20.152	-0.114	-0.114	0.000	0.000	0.000	0.000
531	A	752	PHE	0	-0.052	-0.038	21.039	0.004	0.004	0.000	0.000	0.000	0.000
532	A	753	ALA	0	0.070	0.039	21.417	-0.007	-0.007	0.000	0.000	0.000	0.000
533	A	754	TRP	0	0.046	0.013	18.834	-0.008	-0.008	0.000	0.000	0.000	0.000
534	A	755	ALA	0	0.005	-0.002	20.902	-0.007	-0.007	0.000	0.000	0.000	0.000
535	A	756	ILE	0	-0.039	-0.035	23.467	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	757	ASP	-1	-0.930	-0.966	23.236	-0.104	-0.104	0.000	0.000	0.000	0.000
537	A	758	MET	0	-0.023	0.010	19.571	0.005	0.005	0.000	0.000	0.000	0.000
538	A	759	ALA	0	-0.038	-0.017	24.645	0.003	0.003	0.000	0.000	0.000	0.000
539	A	760	ASP	-1	-0.851	-0.917	27.240	-0.062	-0.062	0.000	0.000	0.000	0.000
540	A	761	GLU	-1	-0.858	-0.923	30.214	-0.019	-0.019	0.000	0.000	0.000	0.000
541	A	762	ASP	-1	-0.856	-0.931	32.881	-0.020	-0.020	0.000	0.000	0.000	0.000
542	A	763	TYR	0	-0.064	-0.041	24.258	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	764	GLU	-1	-0.749	-0.830	29.014	0.014	0.014	0.000	0.000	0.000	0.000
544	A	765	PHE	0	-0.081	-0.063	23.752	0.000	0.000	0.000	0.000	0.000	0.000

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