FMO DATABASE

FMODB ID: M9V7Z

Calculation Name: 1A31-A-Xray372

Preferred Name: DNA topoisomerase I

Target Type: SINGLE PROTEIN

Ligand Name: 5-iodo-2'-deoxyuridine-5'-monophosphate

ligand 3-letter code: 5IU

PDB ID: 1A31

Chain ID: A

ChEMBL ID: CHEMBL1781

UniProt ID: P11387

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	458
LigandCharge	PTR=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8642335.541907
FMO2-HF: Nuclear repulsion	8450386.233389
FMO2-HF: Total energy	-191949.308518
FMO2-MP2: Total energy	-192505.397414

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.
-18.485	-8.428	10.711	-8.35	-12.418	-0.034

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 : 0.008 / q_NPA : 0.005

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	0.069	0.056	2.677	-3.732	0.881	0.168	-2.403	-2.379	0.003
4	A	218	LYS	1	0.826	0.911	2.698	-3.286	-0.981	0.742	-1.127	-1.920	-0.009
5	A	219	PHE	0	0.088	0.048	5.481	0.145	0.145	0.000	0.000	0.000	0.000
6	A	220	LEU	0	-0.020	-0.018	8.793	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	221	GLU	-1	-0.749	-0.852	10.593	0.160	0.160	0.000	0.000	0.000	0.000
8	A	222	HIS	0	-0.033	-0.040	14.084	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	223	LYS	1	0.874	0.917	17.144	0.015	0.015	0.000	0.000	0.000	0.000
10	A	224	GLY	0	0.032	0.031	19.273	0.008	0.008	0.000	0.000	0.000	0.000
11	A	225	PRO	0	-0.061	-0.027	20.518	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	226	VAL	0	0.009	0.013	22.516	0.006	0.006	0.000	0.000	0.000	0.000
13	A	227	PHE	0	0.018	0.000	24.960	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	228	ALA	0	-0.001	0.000	28.194	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	229	PRO	0	0.033	0.010	31.068	0.005	0.005	0.000	0.000	0.000	0.000
16	A	230	PRO	0	0.040	0.026	34.480	0.001	0.001	0.000	0.000	0.000	0.000
17	A	231	TYR	0	-0.098	-0.072	37.026	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	232	GLU	-1	-0.912	-0.948	39.688	0.006	0.006	0.000	0.000	0.000	0.000
19	A	233	PRO	0	-0.032	-0.027	42.749	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	234	LEU	0	-0.040	-0.019	45.819	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	235	PRO	0	0.024	0.014	48.585	0.001	0.001	0.000	0.000	0.000	0.000
22	A	236	GLU	-1	-0.783	-0.890	51.459	0.006	0.006	0.000	0.000	0.000	0.000
23	A	237	ASN	0	-0.061	-0.025	54.208	0.001	0.001	0.000	0.000	0.000	0.000
24	A	238	VAL	0	-0.050	-0.015	50.662	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	239	LYS	1	0.894	0.941	53.163	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	240	PHE	0	0.019	0.001	51.136	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	241	TYR	0	0.029	0.011	53.636	0.001	0.001	0.000	0.000	0.000	0.000
28	A	242	TYR	0	0.037	0.011	54.158	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	243	ASP	-1	-0.801	-0.892	56.979	0.003	0.003	0.000	0.000	0.000	0.000
30	A	244	GLY	0	0.005	0.019	59.816	0.000	0.000	0.000	0.000	0.000	0.000
31	A	245	LYS	1	0.950	0.979	60.461	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	246	VAL	0	0.020	0.008	58.078	0.000	0.000	0.000	0.000	0.000	0.000
33	A	247	MET	0	-0.023	-0.013	54.075	0.001	0.001	0.000	0.000	0.000	0.000
34	A	248	LYS	1	0.851	0.930	51.283	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	249	LEU	0	-0.012	0.002	48.000	0.001	0.001	0.000	0.000	0.000	0.000
36	A	250	SER	0	0.011	-0.023	47.524	0.001	0.001	0.000	0.000	0.000	0.000
37	A	251	PRO	0	0.037	0.003	44.638	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	252	LYS	1	0.865	0.943	37.415	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	253	ALA	0	0.057	0.026	42.584	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	254	GLU	-1	-0.779	-0.868	45.181	0.004	0.004	0.000	0.000	0.000	0.000
41	A	255	GLU	-1	-0.795	-0.886	37.670	0.013	0.013	0.000	0.000	0.000	0.000
42	A	256	VAL	0	-0.023	-0.002	39.451	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	257	ALA	0	0.030	0.023	41.666	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	258	THR	0	-0.040	-0.033	42.065	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	259	PHE	0	-0.036	-0.019	37.229	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	260	PHE	0	0.055	0.025	41.286	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	261	ALA	0	0.060	0.028	43.819	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	262	LYS	1	0.787	0.914	40.374	0.007	0.007	0.000	0.000	0.000	0.000
49	A	263	MET	0	-0.035	-0.008	38.963	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	264	LEU	0	-0.012	0.013	43.509	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	265	ASP	-1	-0.862	-0.899	45.218	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	266	HIS	0	0.008	-0.010	39.507	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	267	GLU	-1	-0.821	-0.913	42.604	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	268	TYR	0	-0.071	-0.059	35.886	0.000	0.000	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.030	-0.013	42.001	0.003	0.003	0.000	0.000	0.000	0.000
56	A	270	THR	0	0.004	-0.007	44.949	0.002	0.002	0.000	0.000	0.000	0.000
57	A	271	LYS	1	0.924	0.972	39.213	0.032	0.032	0.000	0.000	0.000	0.000
58	A	272	GLU	-1	-0.746	-0.870	44.350	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	273	ILE	0	0.014	0.019	39.634	0.002	0.002	0.000	0.000	0.000	0.000
60	A	274	PHE	0	0.003	0.007	38.055	0.002	0.002	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.875	0.916	41.420	0.012	0.012	0.000	0.000	0.000	0.000
62	A	276	LYS	1	0.890	0.933	43.815	0.004	0.004	0.000	0.000	0.000	0.000
63	A	277	ASN	0	0.002	0.002	38.670	0.007	0.007	0.000	0.000	0.000	0.000
64	A	278	PHE	0	0.044	0.019	40.932	0.003	0.003	0.000	0.000	0.000	0.000
65	A	279	PHE	0	-0.019	-0.006	41.980	0.003	0.003	0.000	0.000	0.000	0.000
66	A	280	LYS	1	0.781	0.882	38.592	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	281	ASP	-1	-0.759	-0.884	37.974	0.018	0.018	0.000	0.000	0.000	0.000
68	A	282	TRP	0	-0.017	-0.027	40.891	0.002	0.002	0.000	0.000	0.000	0.000
69	A	283	ARG	1	0.894	0.924	43.097	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	284	LYS	1	0.832	0.915	37.934	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	285	GLU	-1	-0.914	-0.978	38.705	0.028	0.028	0.000	0.000	0.000	0.000
72	A	286	MET	0	-0.079	0.015	42.722	0.000	0.000	0.000	0.000	0.000	0.000
73	A	287	THR	0	0.007	-0.036	46.529	0.002	0.002	0.000	0.000	0.000	0.000
74	A	288	ASN	0	0.042	-0.014	48.970	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	289	GLU	-1	-0.803	-0.878	51.199	0.016	0.016	0.000	0.000	0.000	0.000
76	A	290	GLU	-1	-0.740	-0.818	49.426	0.014	0.014	0.000	0.000	0.000	0.000
77	A	291	LYS	1	0.814	0.921	46.184	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	292	ASN	0	-0.039	-0.030	51.295	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	293	ILE	0	-0.017	0.011	54.981	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	294	ILE	0	-0.012	-0.011	50.518	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	295	THR	0	-0.005	-0.009	51.931	0.001	0.001	0.000	0.000	0.000	0.000
82	A	296	ASN	0	0.038	0.029	53.000	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	297	LEU	0	0.032	0.014	47.585	0.000	0.000	0.000	0.000	0.000	0.000
84	A	298	SER	0	-0.070	-0.059	51.389	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	299	LYS	1	0.842	0.911	54.380	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	300	CYS	0	-0.068	-0.006	51.624	0.001	0.001	0.000	0.000	0.000	0.000
87	A	301	ASP	-1	-0.792	-0.862	53.166	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	302	PHE	0	0.014	-0.022	47.375	0.001	0.001	0.000	0.000	0.000	0.000
89	A	303	THR	0	-0.028	-0.047	50.641	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	304	GLN	0	0.060	0.030	52.616	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	305	MET	0	0.019	0.018	48.058	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	306	SER	0	-0.026	-0.021	47.790	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	307	GLN	0	-0.025	-0.009	49.020	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	308	TYR	0	0.080	0.041	46.854	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	309	PHE	0	0.037	-0.015	44.229	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	310	LYS	1	0.818	0.898	46.065	0.017	0.017	0.000	0.000	0.000	0.000
97	A	311	ALA	0	0.045	0.027	48.067	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	312	GLN	0	-0.015	-0.010	45.813	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	313	THR	0	-0.038	-0.024	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	314	GLU	-1	-0.797	-0.863	45.539	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	315	ALA	0	0.038	0.013	48.297	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	316	ARG	1	0.912	0.936	41.669	0.021	0.021	0.000	0.000	0.000	0.000
103	A	317	LYS	1	0.796	0.895	45.110	0.029	0.029	0.000	0.000	0.000	0.000
104	A	318	GLN	0	-0.048	-0.044	46.613	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	319	MET	0	-0.022	0.024	44.174	0.000	0.000	0.000	0.000	0.000	0.000
106	A	320	SER	0	0.002	-0.034	48.473	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	321	LYS	1	0.953	0.940	46.405	0.034	0.034	0.000	0.000	0.000	0.000
108	A	322	GLU	-1	-0.799	-0.866	45.333	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	323	GLU	-1	-0.727	-0.834	44.899	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	324	LYS	1	0.840	0.914	42.369	0.032	0.032	0.000	0.000	0.000	0.000
111	A	325	LEU	0	-0.003	0.015	40.186	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	326	LYS	1	0.867	0.920	39.771	0.017	0.017	0.000	0.000	0.000	0.000
113	A	327	ILE	0	0.025	0.010	37.990	0.000	0.000	0.000	0.000	0.000	0.000
114	A	328	LYS	1	0.786	0.893	34.792	0.053	0.053	0.000	0.000	0.000	0.000
115	A	329	GLU	-1	-0.788	-0.904	35.011	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	330	GLU	-1	-0.839	-0.891	34.383	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	331	ASN	0	-0.076	-0.058	32.276	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	332	GLU	-1	-0.815	-0.892	30.570	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	333	LYS	1	0.833	0.899	29.697	0.014	0.014	0.000	0.000	0.000	0.000
120	A	334	LEU	0	0.000	0.007	28.083	0.000	0.000	0.000	0.000	0.000	0.000
121	A	335	LEU	0	-0.057	-0.023	25.182	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	336	LYS	1	0.871	0.907	24.925	0.051	0.051	0.000	0.000	0.000	0.000
123	A	337	GLU	-1	-0.815	-0.871	24.488	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	338	TYR	0	0.024	-0.002	22.847	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	339	GLY	0	-0.023	-0.003	22.068	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	340	PHE	0	-0.075	-0.057	19.363	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	341	CYS	0	-0.054	-0.011	14.744	0.009	0.009	0.000	0.000	0.000	0.000
128	A	342	ILE	0	0.039	0.015	13.839	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	343	MET	0	-0.024	-0.004	8.910	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	344	ASP	-1	-0.793	-0.917	6.900	-0.610	-0.610	0.000	0.000	0.000	0.000
131	A	345	ASN	0	-0.049	-0.026	9.743	0.026	0.026	0.000	0.000	0.000	0.000
132	A	346	HIS	0	0.060	0.045	12.831	0.045	0.045	0.000	0.000	0.000	0.000
133	A	347	LYS	1	0.950	0.981	14.790	0.089	0.089	0.000	0.000	0.000	0.000
134	A	348	GLU	-1	-0.765	-0.863	13.075	-0.445	-0.445	0.000	0.000	0.000	0.000
135	A	349	ARG	1	0.911	0.975	16.388	0.186	0.186	0.000	0.000	0.000	0.000
136	A	350	ILE	0	-0.022	-0.014	17.234	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	351	ALA	0	-0.046	-0.017	18.769	0.011	0.011	0.000	0.000	0.000	0.000
138	A	352	ASN	0	-0.029	-0.044	19.321	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	353	PHE	0	0.075	0.030	21.292	0.010	0.010	0.000	0.000	0.000	0.000
140	A	354	LYS	1	0.910	0.980	22.232	0.062	0.062	0.000	0.000	0.000	0.000
141	A	355	ILE	0	0.017	0.012	22.279	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	356	GLU	-1	-0.837	-0.899	24.941	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	357	PRO	0	-0.005	-0.006	27.440	0.008	0.008	0.000	0.000	0.000	0.000
144	A	358	PRO	0	-0.013	0.003	31.114	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	359	GLY	0	0.005	0.001	33.327	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	360	LEU	0	-0.018	0.005	34.988	0.003	0.003	0.000	0.000	0.000	0.000
147	A	361	PHE	0	-0.010	-0.002	29.094	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	362	ARG	1	0.938	0.959	33.119	0.033	0.033	0.000	0.000	0.000	0.000
149	A	363	GLY	0	0.019	0.026	32.038	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	364	ARG	1	0.831	0.902	28.227	0.080	0.080	0.000	0.000	0.000	0.000
151	A	365	GLY	0	0.073	0.034	34.184	0.003	0.003	0.000	0.000	0.000	0.000
152	A	366	ASN	0	0.035	0.006	36.695	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	367	HIS	0	0.003	0.001	30.025	0.004	0.004	0.000	0.000	0.000	0.000
154	A	368	PRO	0	0.080	0.056	34.574	0.000	0.000	0.000	0.000	0.000	0.000
155	A	369	LYS	1	0.806	0.898	30.429	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	370	MET	0	-0.101	-0.040	35.324	0.000	0.000	0.000	0.000	0.000	0.000
157	A	371	GLY	0	0.014	-0.004	36.598	0.002	0.002	0.000	0.000	0.000	0.000
158	A	372	MET	0	-0.025	-0.004	33.972	0.002	0.002	0.000	0.000	0.000	0.000
159	A	373	LEU	0	-0.010	0.009	35.450	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	374	LYS	1	0.810	0.914	28.580	0.020	0.020	0.000	0.000	0.000	0.000
161	A	375	ARG	1	0.787	0.859	26.448	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	376	ARG	1	0.814	0.876	30.848	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	377	ILE	0	-0.037	-0.009	25.040	0.006	0.006	0.000	0.000	0.000	0.000
164	A	378	MET	0	0.027	0.023	28.287	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	379	PRO	0	0.015	-0.011	25.518	0.004	0.004	0.000	0.000	0.000	0.000
166	A	380	GLU	-1	-0.713	-0.840	24.586	0.096	0.096	0.000	0.000	0.000	0.000
167	A	381	ASP	-1	-0.820	-0.889	24.861	0.082	0.082	0.000	0.000	0.000	0.000
168	A	382	ILE	0	-0.108	-0.058	20.241	0.003	0.003	0.000	0.000	0.000	0.000
169	A	383	ILE	0	-0.017	0.003	15.600	0.014	0.014	0.000	0.000	0.000	0.000
170	A	384	ILE	0	0.005	-0.005	15.957	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	385	ASN	0	-0.013	-0.011	8.607	0.186	0.186	0.000	0.000	0.000	0.000
172	A	386	CYS	0	-0.010	0.009	11.630	-0.100	-0.100	0.000	0.000	0.000	0.000
173	A	387	SER	0	-0.002	-0.024	8.886	0.111	0.111	0.000	0.000	0.000	0.000
174	A	388	LYS	1	0.894	0.932	7.861	-1.360	-1.360	0.000	0.000	0.000	0.000
175	A	389	ASP	-1	-0.791	-0.864	11.644	0.380	0.380	0.000	0.000	0.000	0.000
176	A	390	ALA	0	-0.051	-0.007	13.087	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	391	LYS	1	0.839	0.899	14.764	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	392	VAL	0	0.024	0.001	16.781	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	393	PRO	0	-0.033	0.009	17.987	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	394	SER	0	0.032	0.013	20.944	0.013	0.013	0.000	0.000	0.000	0.000
181	A	395	PRO	0	-0.024	-0.006	24.282	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	396	PRO	0	-0.001	-0.013	25.895	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	397	PRO	0	0.053	0.015	29.394	0.007	0.007	0.000	0.000	0.000	0.000
184	A	398	GLY	0	0.019	0.013	32.451	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	399	HIS	1	0.782	0.877	28.908	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	400	LYS	1	0.949	0.971	26.157	-0.120	-0.120	0.000	0.000	0.000	0.000
187	A	401	TRP	0	0.022	-0.004	21.233	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	402	LYS	1	0.918	0.982	21.473	-0.135	-0.135	0.000	0.000	0.000	0.000
189	A	403	GLU	-1	-0.801	-0.872	16.085	0.390	0.390	0.000	0.000	0.000	0.000
190	A	404	VAL	0	-0.001	-0.004	16.134	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	405	ARG	1	0.805	0.884	11.699	-0.423	-0.423	0.000	0.000	0.000	0.000
192	A	406	HIS	0	0.021	-0.008	10.304	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	407	ASP	-1	-0.849	-0.932	6.357	2.167	2.167	0.000	0.000	0.000	0.000
194	A	408	ASN	0	0.013	-0.013	1.966	-0.919	-1.142	5.048	-1.475	-3.350	-0.009
195	A	409	LYS	1	0.935	0.964	2.420	-10.683	-7.315	4.749	-3.496	-4.620	-0.019
196	A	410	VAL	0	-0.006	0.017	3.516	-2.063	-2.069	0.004	0.151	-0.149	0.000
197	A	411	THR	0	-0.023	-0.035	6.439	-0.172	-0.172	0.000	0.000	0.000	0.000
198	A	412	TRP	0	-0.023	0.001	8.841	0.002	0.002	0.000	0.000	0.000	0.000
199	A	413	LEU	0	0.040	0.031	11.218	0.070	0.070	0.000	0.000	0.000	0.000
200	A	414	VAL	0	0.030	0.007	13.794	0.056	0.056	0.000	0.000	0.000	0.000
201	A	415	SER	0	-0.019	-0.014	15.403	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	416	TRP	0	0.050	0.027	17.567	0.015	0.015	0.000	0.000	0.000	0.000
203	A	417	THR	0	0.026	0.018	20.718	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	418	GLU	-1	-0.805	-0.884	23.074	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	419	ASN	0	0.005	-0.010	25.677	0.002	0.002	0.000	0.000	0.000	0.000
206	A	420	ILE	0	-0.025	-0.002	28.449	0.001	0.001	0.000	0.000	0.000	0.000
207	A	421	GLN	0	-0.010	-0.034	26.299	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	422	GLY	0	0.056	0.053	25.464	0.002	0.002	0.000	0.000	0.000	0.000
209	A	423	SER	0	-0.031	-0.020	21.769	0.007	0.007	0.000	0.000	0.000	0.000
210	A	424	ILE	0	0.005	-0.006	16.651	0.003	0.003	0.000	0.000	0.000	0.000
211	A	425	LYS	1	0.836	0.921	19.127	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	426	TYR	0	0.041	0.002	13.881	0.021	0.021	0.000	0.000	0.000	0.000
213	A	427	ILE	0	-0.005	0.023	16.569	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	428	MET	0	-0.023	-0.023	13.147	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	429	LEU	0	0.058	0.029	12.393	0.023	0.023	0.000	0.000	0.000	0.000
216	A	430	ASN	0	0.005	-0.003	15.914	0.008	0.008	0.000	0.000	0.000	0.000
217	A	431	PRO	0	-0.036	-0.041	16.944	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	432	SER	0	0.045	0.037	17.822	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	433	SER	0	-0.036	-0.023	13.876	0.008	0.008	0.000	0.000	0.000	0.000
220	A	434	ARG	1	0.829	0.887	5.815	1.535	1.535	0.000	0.000	0.000	0.000
221	A	435	ILE	0	0.008	-0.001	7.427	-0.062	-0.062	0.000	0.000	0.000	0.000
222	A	436	LYS	1	0.759	0.868	10.112	0.374	0.374	0.000	0.000	0.000	0.000
223	A	437	GLY	0	0.098	0.041	13.597	0.008	0.008	0.000	0.000	0.000	0.000
224	A	438	GLU	-1	-0.815	-0.876	7.671	-1.922	-1.922	0.000	0.000	0.000	0.000
225	A	439	LYS	1	0.894	0.944	9.021	0.951	0.951	0.000	0.000	0.000	0.000
226	A	440	ASP	-1	-0.811	-0.884	12.669	-0.322	-0.322	0.000	0.000	0.000	0.000
227	A	441	TRP	0	0.048	0.030	13.509	0.027	0.027	0.000	0.000	0.000	0.000
228	A	442	GLN	0	0.031	0.017	10.351	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	443	LYS	1	0.748	0.873	14.560	0.434	0.434	0.000	0.000	0.000	0.000
230	A	444	TYR	0	-0.021	-0.022	16.876	0.042	0.042	0.000	0.000	0.000	0.000
231	A	445	GLU	-1	-0.740	-0.845	16.859	-0.357	-0.357	0.000	0.000	0.000	0.000
232	A	446	THR	0	-0.053	-0.036	16.064	0.020	0.020	0.000	0.000	0.000	0.000
233	A	447	ALA	0	0.020	0.004	18.431	0.039	0.039	0.000	0.000	0.000	0.000
234	A	448	ARG	1	0.829	0.897	21.731	0.321	0.321	0.000	0.000	0.000	0.000
235	A	449	ARG	1	0.832	0.907	15.969	0.483	0.483	0.000	0.000	0.000	0.000
236	A	450	LEU	0	0.065	0.028	22.061	0.020	0.020	0.000	0.000	0.000	0.000
237	A	451	LYS	1	0.864	0.938	23.847	0.198	0.198	0.000	0.000	0.000	0.000
238	A	452	LYS	1	0.925	0.966	23.803	0.253	0.253	0.000	0.000	0.000	0.000
239	A	453	CYS	0	0.006	0.010	24.351	0.012	0.012	0.000	0.000	0.000	0.000
240	A	454	VAL	0	-0.005	-0.002	27.174	0.011	0.011	0.000	0.000	0.000	0.000
241	A	455	ASP	-1	-0.827	-0.897	29.101	-0.112	-0.112	0.000	0.000	0.000	0.000
242	A	456	LYS	1	0.919	0.972	26.602	0.132	0.132	0.000	0.000	0.000	0.000
243	A	457	ILE	0	-0.025	-0.022	25.614	0.009	0.009	0.000	0.000	0.000	0.000
244	A	458	ARG	1	0.798	0.866	30.219	0.133	0.133	0.000	0.000	0.000	0.000
245	A	459	ASN	0	-0.016	-0.009	33.524	0.004	0.004	0.000	0.000	0.000	0.000
246	A	460	GLN	0	0.056	0.024	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	461	TYR	0	-0.015	-0.043	31.396	0.010	0.010	0.000	0.000	0.000	0.000
248	A	462	ARG	1	0.823	0.899	33.972	0.087	0.087	0.000	0.000	0.000	0.000
249	A	463	GLU	-1	-0.865	-0.912	36.634	-0.047	-0.047	0.000	0.000	0.000	0.000
250	A	464	ASP	-1	-0.776	-0.884	32.760	-0.060	-0.060	0.000	0.000	0.000	0.000
251	A	465	TRP	0	-0.054	-0.032	36.149	0.007	0.007	0.000	0.000	0.000	0.000
252	A	466	LYS	1	0.790	0.898	39.076	0.054	0.054	0.000	0.000	0.000	0.000
253	A	467	SER	0	0.034	0.030	37.411	0.005	0.005	0.000	0.000	0.000	0.000
254	A	468	LYS	1	0.991	0.991	40.128	0.023	0.023	0.000	0.000	0.000	0.000
255	A	469	GLU	-1	-0.777	-0.857	35.400	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	470	MET	0	0.053	0.025	38.218	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	471	LYS	1	0.904	0.927	31.957	0.017	0.017	0.000	0.000	0.000	0.000
258	A	472	VAL	0	-0.065	-0.015	33.585	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	473	ARG	1	0.832	0.902	34.593	0.029	0.029	0.000	0.000	0.000	0.000
260	A	474	GLN	0	0.010	0.002	34.605	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	475	ARG	1	0.842	0.902	29.724	0.055	0.055	0.000	0.000	0.000	0.000
262	A	476	ALA	0	-0.008	-0.005	31.226	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	477	VAL	0	-0.025	-0.004	33.382	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	478	ALA	0	0.083	0.032	31.064	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	479	LEU	0	-0.024	-0.019	27.584	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	480	TYR	0	-0.021	-0.042	30.571	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	481	PHE	0	0.064	0.017	33.300	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	482	ILE	0	-0.061	-0.028	26.853	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	483	ASP	-1	-0.810	-0.861	30.088	-0.128	-0.128	0.000	0.000	0.000	0.000
270	A	484	LYS	1	0.873	0.944	31.194	0.067	0.067	0.000	0.000	0.000	0.000
271	A	485	LEU	0	0.012	0.012	33.644	0.001	0.001	0.000	0.000	0.000	0.000
272	A	486	ALA	0	-0.016	0.003	30.003	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	487	LEU	0	0.029	0.031	30.024	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	488	ARG	1	0.854	0.897	26.093	0.109	0.109	0.000	0.000	0.000	0.000
275	A	489	ALA	0	0.019	0.001	24.048	0.009	0.009	0.000	0.000	0.000	0.000
276	A	490	GLY	0	0.041	0.039	26.112	0.006	0.006	0.000	0.000	0.000	0.000
277	A	491	ASN	0	-0.039	-0.019	22.088	0.003	0.003	0.000	0.000	0.000	0.000
278	A	492	GLU	-1	-0.827	-0.902	26.186	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	493	LYS	1	0.742	0.843	27.137	0.038	0.038	0.000	0.000	0.000	0.000
280	A	494	GLU	-1	-0.851	-0.920	28.975	0.021	0.021	0.000	0.000	0.000	0.000
281	A	495	GLU	-1	-0.837	-0.904	30.839	0.000	0.000	0.000	0.000	0.000	0.000
282	A	496	GLY	0	-0.049	-0.036	34.150	0.002	0.002	0.000	0.000	0.000	0.000
283	A	497	GLU	-1	-0.846	-0.905	31.069	0.018	0.018	0.000	0.000	0.000	0.000
284	A	498	THR	0	-0.086	-0.063	28.859	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	499	ALA	0	0.002	-0.002	32.283	0.001	0.001	0.000	0.000	0.000	0.000
286	A	500	ASP	-1	-0.796	-0.845	32.894	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	501	THR	0	-0.094	-0.055	30.803	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	502	VAL	0	0.039	0.043	31.398	0.000	0.000	0.000	0.000	0.000	0.000
289	A	503	GLY	0	-0.053	-0.041	29.528	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	504	CYS	0	-0.075	-0.021	29.701	0.008	0.008	0.000	0.000	0.000	0.000
291	A	505	CYS	0	-0.065	-0.054	28.034	0.004	0.004	0.000	0.000	0.000	0.000
292	A	506	SER	0	0.039	0.023	29.856	0.003	0.003	0.000	0.000	0.000	0.000
293	A	507	LEU	0	-0.043	-0.003	31.953	0.002	0.002	0.000	0.000	0.000	0.000
294	A	508	ARG	1	0.816	0.864	35.202	0.029	0.029	0.000	0.000	0.000	0.000
295	A	509	VAL	0	-0.015	-0.009	38.244	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	510	GLU	-1	-0.803	-0.899	40.455	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	511	HIS	0	-0.067	-0.014	36.935	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	512	ILE	0	-0.065	-0.044	38.452	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	513	ASN	0	0.029	0.035	42.422	0.005	0.005	0.000	0.000	0.000	0.000
300	A	514	LEU	0	-0.035	-0.030	43.718	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	515	HIS	0	0.005	-0.003	47.415	0.003	0.003	0.000	0.000	0.000	0.000
302	A	516	PRO	0	-0.070	-0.048	50.038	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	517	GLU	-1	-0.879	-0.945	51.879	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	518	LEU	0	0.012	0.015	49.711	0.001	0.001	0.000	0.000	0.000	0.000
305	A	519	ASP	-1	-0.819	-0.892	51.299	-0.043	-0.043	0.000	0.000	0.000	0.000
306	A	520	GLY	0	0.011	0.020	53.891	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	521	GLN	0	-0.102	-0.056	49.668	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	522	GLU	-1	-0.795	-0.870	50.956	-0.037	-0.037	0.000	0.000	0.000	0.000
309	A	523	TYR	0	-0.118	-0.118	46.919	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	524	VAL	0	0.035	0.027	46.152	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	525	VAL	0	-0.003	-0.008	40.969	0.003	0.003	0.000	0.000	0.000	0.000
312	A	526	GLU	-1	-0.809	-0.875	43.624	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	527	PHE	0	-0.030	-0.021	36.792	0.001	0.001	0.000	0.000	0.000	0.000
314	A	528	ASP	-1	-0.768	-0.867	41.061	-0.044	-0.044	0.000	0.000	0.000	0.000
315	A	529	PHE	0	0.017	0.015	33.617	0.001	0.001	0.000	0.000	0.000	0.000
316	A	530	LEU	0	0.005	0.009	36.323	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	531	GLY	0	0.068	0.038	32.741	0.000	0.000	0.000	0.000	0.000	0.000
318	A	532	LYS	1	0.844	0.889	24.895	0.145	0.145	0.000	0.000	0.000	0.000
319	A	533	ASP	-1	-0.854	-0.918	29.031	-0.090	-0.090	0.000	0.000	0.000	0.000
320	A	534	SER	0	0.041	0.016	31.419	0.004	0.004	0.000	0.000	0.000	0.000
321	A	535	ILE	0	-0.070	-0.022	32.232	0.003	0.003	0.000	0.000	0.000	0.000
322	A	536	ARG	1	0.851	0.895	35.522	0.042	0.042	0.000	0.000	0.000	0.000
323	A	537	TYR	0	-0.053	-0.014	35.385	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	538	TYR	0	-0.026	-0.032	38.151	0.002	0.002	0.000	0.000	0.000	0.000
325	A	539	ASN	0	-0.045	-0.041	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	540	LYS	1	0.890	0.952	41.910	0.046	0.046	0.000	0.000	0.000	0.000
327	A	541	VAL	0	-0.011	-0.012	39.708	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	542	PRO	0	0.086	0.060	43.029	0.002	0.002	0.000	0.000	0.000	0.000
329	A	543	VAL	0	-0.083	-0.030	40.948	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	544	GLU	-1	-0.721	-0.829	40.386	-0.067	-0.067	0.000	0.000	0.000	0.000
331	A	545	LYS	1	0.943	0.966	43.681	0.037	0.037	0.000	0.000	0.000	0.000
332	A	546	ARG	1	0.940	0.963	43.212	0.044	0.044	0.000	0.000	0.000	0.000
333	A	547	VAL	0	0.017	0.017	39.398	0.002	0.002	0.000	0.000	0.000	0.000
334	A	548	PHE	0	0.030	0.032	41.808	0.002	0.002	0.000	0.000	0.000	0.000
335	A	549	LYS	1	0.907	0.939	44.740	0.033	0.033	0.000	0.000	0.000	0.000
336	A	550	ASN	0	-0.028	-0.008	40.538	0.005	0.005	0.000	0.000	0.000	0.000
337	A	551	LEU	0	0.013	0.007	39.014	0.001	0.001	0.000	0.000	0.000	0.000
338	A	552	GLN	0	0.086	0.046	42.447	0.001	0.001	0.000	0.000	0.000	0.000
339	A	553	LEU	0	-0.021	-0.007	43.012	0.002	0.002	0.000	0.000	0.000	0.000
340	A	554	PHE	0	-0.050	-0.050	38.060	0.001	0.001	0.000	0.000	0.000	0.000
341	A	555	MET	0	0.026	0.009	41.737	0.000	0.000	0.000	0.000	0.000	0.000
342	A	556	GLU	-1	-0.875	-0.908	44.431	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	557	ASN	0	-0.102	-0.081	46.131	0.002	0.002	0.000	0.000	0.000	0.000
344	A	558	LYS	1	0.719	0.878	39.358	0.026	0.026	0.000	0.000	0.000	0.000
345	A	559	GLN	0	-0.003	0.004	44.751	0.000	0.000	0.000	0.000	0.000	0.000
346	A	560	PRO	0	-0.001	-0.013	43.921	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	561	GLU	-1	-0.870	-0.943	41.791	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	562	ASP	-1	-0.835	-0.892	40.042	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	563	ASP	-1	-0.903	-0.959	34.921	-0.027	-0.027	0.000	0.000	0.000	0.000
350	A	564	LEU	0	-0.016	-0.010	36.639	0.001	0.001	0.000	0.000	0.000	0.000
351	A	565	PHE	0	-0.074	-0.063	33.350	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	566	ASP	-1	-0.691	-0.813	33.759	-0.020	-0.020	0.000	0.000	0.000	0.000
353	A	567	ARG	1	0.823	0.901	34.177	0.015	0.015	0.000	0.000	0.000	0.000
354	A	568	LEU	0	-0.054	-0.023	28.833	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	569	ASN	0	0.108	0.056	26.063	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	570	THR	0	0.016	-0.021	23.304	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	571	GLY	0	0.024	0.033	21.951	-0.016	-0.016	0.000	0.000	0.000	0.000
358	A	572	ILE	0	0.008	0.002	22.879	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	573	LEU	0	0.009	0.006	25.301	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	574	ASN	0	-0.013	-0.038	19.880	-0.032	-0.032	0.000	0.000	0.000	0.000
361	A	575	LYS	1	0.851	0.936	20.677	0.061	0.061	0.000	0.000	0.000	0.000
362	A	576	HIS	0	0.042	0.014	22.069	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	577	LEU	0	-0.025	-0.021	22.327	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	578	GLN	0	-0.010	-0.023	15.396	-0.023	-0.023	0.000	0.000	0.000	0.000
365	A	579	ASP	-1	-0.863	-0.913	20.306	-0.082	-0.082	0.000	0.000	0.000	0.000
366	A	580	LEU	0	-0.151	-0.062	22.975	0.002	0.002	0.000	0.000	0.000	0.000
367	A	581	MET	0	-0.031	-0.026	19.404	0.004	0.004	0.000	0.000	0.000	0.000
368	A	582	GLU	-1	-0.794	-0.868	14.792	-0.310	-0.310	0.000	0.000	0.000	0.000
369	A	583	GLY	0	-0.036	-0.021	15.246	-0.033	-0.033	0.000	0.000	0.000	0.000
370	A	584	LEU	0	-0.071	-0.019	16.173	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	585	THR	0	0.042	0.003	17.127	0.019	0.019	0.000	0.000	0.000	0.000
372	A	586	ALA	0	0.050	0.009	20.083	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	587	LYS	1	0.915	0.953	15.718	0.367	0.367	0.000	0.000	0.000	0.000
374	A	588	VAL	0	-0.041	-0.009	19.247	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	589	PHE	0	0.120	0.049	22.011	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	590	ARG	1	0.819	0.896	25.281	0.156	0.156	0.000	0.000	0.000	0.000
377	A	591	THR	0	-0.044	-0.024	21.664	0.000	0.000	0.000	0.000	0.000	0.000
378	A	592	TYR	0	0.038	0.021	24.631	0.000	0.000	0.000	0.000	0.000	0.000
379	A	593	ASN	0	0.012	0.002	26.266	0.001	0.001	0.000	0.000	0.000	0.000
380	A	594	ALA	0	-0.009	0.009	27.753	0.008	0.008	0.000	0.000	0.000	0.000
381	A	595	SER	0	0.002	-0.012	25.949	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	596	ILE	0	-0.016	-0.010	28.352	0.003	0.003	0.000	0.000	0.000	0.000
383	A	597	THR	0	0.024	0.008	30.714	0.010	0.010	0.000	0.000	0.000	0.000
384	A	598	LEU	0	-0.010	0.000	30.376	0.006	0.006	0.000	0.000	0.000	0.000
385	A	599	GLN	0	0.014	0.013	30.061	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	600	GLN	0	-0.052	-0.012	33.151	0.003	0.003	0.000	0.000	0.000	0.000
387	A	601	GLN	0	0.011	-0.014	36.100	0.008	0.008	0.000	0.000	0.000	0.000
388	A	602	LEU	0	-0.034	-0.006	33.610	0.005	0.005	0.000	0.000	0.000	0.000
389	A	603	LYS	1	0.885	0.952	37.104	0.111	0.111	0.000	0.000	0.000	0.000
390	A	604	GLU	-1	-0.885	-0.936	38.930	-0.090	-0.090	0.000	0.000	0.000	0.000
391	A	605	LEU	0	0.013	0.004	41.209	0.005	0.005	0.000	0.000	0.000	0.000
392	A	606	THR	0	-0.069	-0.037	39.854	0.002	0.002	0.000	0.000	0.000	0.000
393	A	607	ALA	0	0.047	0.038	42.516	0.000	0.000	0.000	0.000	0.000	0.000
394	A	608	PRO	0	0.026	-0.003	44.294	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	609	ASP	-1	-0.863	-0.921	45.309	-0.076	-0.076	0.000	0.000	0.000	0.000
396	A	610	GLU	-1	-0.827	-0.883	44.654	-0.082	-0.082	0.000	0.000	0.000	0.000
397	A	611	ASN	0	0.057	0.019	45.647	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	612	ILE	0	0.066	0.016	41.094	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	613	PRO	0	-0.013	-0.012	42.407	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	614	ALA	0	0.032	0.020	43.766	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	615	LYS	1	0.868	0.958	40.985	0.091	0.091	0.000	0.000	0.000	0.000
402	A	616	ILE	0	-0.028	-0.021	38.529	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	617	LEU	0	-0.019	-0.009	40.140	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	618	SER	0	-0.038	-0.030	41.672	0.001	0.001	0.000	0.000	0.000	0.000
405	A	619	TYR	0	-0.037	-0.024	31.362	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	620	ASN	0	-0.043	-0.045	37.472	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	621	ARG	1	0.875	0.929	39.074	0.083	0.083	0.000	0.000	0.000	0.000
408	A	622	ALA	0	0.061	0.035	36.923	0.000	0.000	0.000	0.000	0.000	0.000
409	A	623	ASN	0	-0.086	-0.058	33.222	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	624	ARG	1	0.873	0.944	35.773	0.102	0.102	0.000	0.000	0.000	0.000
411	A	625	ALA	0	0.048	0.030	38.075	0.002	0.002	0.000	0.000	0.000	0.000
412	A	626	VAL	0	-0.079	-0.008	31.663	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	720	LYS	1	0.939	0.962	25.918	0.173	0.173	0.000	0.000	0.000	0.000
414	A	721	LEU	0	0.008	-0.014	25.560	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	722	ASN	0	-0.049	-0.024	21.833	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	723	PTR	-2	-1.604	-1.755	22.301	-0.344	-0.344	0.000	0.000	0.000	0.000
417	A	724	LEU	0	0.083	0.056	24.826	0.002	0.002	0.000	0.000	0.000	0.000
418	A	725	ASP	-1	-0.705	-0.836	23.592	-0.327	-0.327	0.000	0.000	0.000	0.000
419	A	726	PRO	0	-0.029	-0.003	22.494	0.016	0.016	0.000	0.000	0.000	0.000
420	A	727	ARG	1	0.798	0.861	20.670	0.368	0.368	0.000	0.000	0.000	0.000
421	A	728	ILE	0	-0.009	0.020	25.882	0.012	0.012	0.000	0.000	0.000	0.000
422	A	729	THR	0	-0.008	-0.003	29.023	0.016	0.016	0.000	0.000	0.000	0.000
423	A	730	VAL	0	-0.029	-0.001	26.160	0.013	0.013	0.000	0.000	0.000	0.000
424	A	731	ALA	0	0.038	0.035	29.432	0.010	0.010	0.000	0.000	0.000	0.000
425	A	732	TRP	0	-0.010	-0.035	31.201	0.009	0.009	0.000	0.000	0.000	0.000
426	A	733	CYS	0	-0.068	-0.035	32.379	0.007	0.007	0.000	0.000	0.000	0.000
427	A	734	LYS	1	0.811	0.896	27.852	0.204	0.204	0.000	0.000	0.000	0.000
428	A	735	LYS	1	0.793	0.882	34.252	0.139	0.139	0.000	0.000	0.000	0.000
429	A	736	TRP	0	-0.001	-0.003	36.682	0.009	0.009	0.000	0.000	0.000	0.000
430	A	737	GLY	0	0.032	0.027	37.866	0.006	0.006	0.000	0.000	0.000	0.000
431	A	738	VAL	0	-0.046	-0.009	37.025	0.005	0.005	0.000	0.000	0.000	0.000
432	A	739	PRO	0	0.024	0.020	35.242	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	740	ILE	0	0.105	0.033	28.999	0.001	0.001	0.000	0.000	0.000	0.000
434	A	741	GLU	-1	-0.849	-0.933	31.747	-0.147	-0.147	0.000	0.000	0.000	0.000
435	A	742	LYS	1	0.827	0.918	33.632	0.109	0.109	0.000	0.000	0.000	0.000
436	A	743	ILE	0	0.010	0.025	32.430	0.006	0.006	0.000	0.000	0.000	0.000
437	A	744	TYR	0	0.019	0.022	27.297	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	745	ASN	0	0.064	0.034	29.648	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	746	LYS	1	0.893	0.924	26.609	0.142	0.142	0.000	0.000	0.000	0.000
440	A	747	THR	0	0.045	0.011	25.152	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	748	GLN	0	-0.028	-0.017	24.858	-0.024	-0.024	0.000	0.000	0.000	0.000
442	A	749	ARG	1	0.851	0.907	24.865	0.131	0.131	0.000	0.000	0.000	0.000
443	A	750	GLU	-1	-0.807	-0.884	22.577	-0.191	-0.191	0.000	0.000	0.000	0.000
444	A	751	LYS	1	0.714	0.853	20.295	0.293	0.293	0.000	0.000	0.000	0.000
445	A	752	PHE	0	0.015	-0.014	20.251	-0.037	-0.037	0.000	0.000	0.000	0.000
446	A	753	ALA	0	0.057	0.043	20.646	0.002	0.002	0.000	0.000	0.000	0.000
447	A	754	TRP	0	0.039	0.005	17.685	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	755	ALA	0	-0.020	-0.011	19.707	0.003	0.003	0.000	0.000	0.000	0.000
449	A	756	ILE	0	-0.042	-0.036	22.401	0.018	0.018	0.000	0.000	0.000	0.000
450	A	757	ASP	-1	-0.922	-0.951	21.979	-0.244	-0.244	0.000	0.000	0.000	0.000
451	A	758	MET	0	-0.045	-0.012	18.817	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	759	ALA	0	-0.031	-0.014	22.543	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	760	ASP	-1	-0.751	-0.865	25.726	-0.166	-0.166	0.000	0.000	0.000	0.000
454	A	761	GLU	-1	-0.859	-0.926	29.476	-0.134	-0.134	0.000	0.000	0.000	0.000
455	A	762	ASP	-1	-0.846	-0.917	29.777	-0.185	-0.185	0.000	0.000	0.000	0.000
456	A	763	TYR	0	-0.087	-0.057	24.240	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	764	GLU	-1	-0.731	-0.837	28.777	-0.171	-0.171	0.000	0.000	0.000	0.000
458	A	765	PHE	0	-0.128	-0.105	23.554	-0.024	-0.024	0.000	0.000	0.000	0.000

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