FMO DATABASE

FMODB ID: L7Z29

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	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	458
LigandCharge	PTR=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8645799.517478
FMO2-HF: Nuclear repulsion	8453857.116813
FMO2-HF: Total energy	-191942.400665
FMO2-MP2: Total energy	-192499.31748

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.
-15.396	-11.347	20.094	-8.613	-15.529	-0.045

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 : -0.030 / q_NPA : -0.037

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	0.061	0.036	2.260	-3.377	0.063	1.821	-2.161	-3.099	-0.007
4	A	218	LYS	1	0.812	0.889	2.183	-2.521	-2.394	4.563	-1.430	-3.260	-0.005
5	A	219	PHE	0	0.046	0.031	5.141	0.157	0.214	-0.001	-0.002	-0.054	0.000
6	A	220	LEU	0	-0.039	-0.017	8.390	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	221	GLU	-1	-0.808	-0.886	10.031	0.184	0.184	0.000	0.000	0.000	0.000
8	A	222	HIS	0	-0.051	-0.054	13.033	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	223	LYS	1	0.952	0.975	16.176	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	224	GLY	0	0.018	0.030	18.222	0.006	0.006	0.000	0.000	0.000	0.000
11	A	225	PRO	0	-0.075	-0.034	19.700	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	226	VAL	0	0.024	0.024	22.076	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	227	PHE	0	0.012	-0.004	24.384	0.003	0.003	0.000	0.000	0.000	0.000
14	A	228	ALA	0	-0.011	-0.003	27.803	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	229	PRO	0	0.024	0.015	30.804	0.002	0.002	0.000	0.000	0.000	0.000
16	A	230	PRO	0	0.016	-0.007	34.087	0.004	0.004	0.000	0.000	0.000	0.000
17	A	231	TYR	0	-0.098	-0.097	36.457	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	232	GLU	-1	-0.926	-0.957	39.321	0.044	0.044	0.000	0.000	0.000	0.000
19	A	233	PRO	0	-0.030	-0.023	42.474	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	234	LEU	0	-0.014	-0.016	45.561	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	235	PRO	0	0.002	0.008	48.135	0.000	0.000	0.000	0.000	0.000	0.000
22	A	236	GLU	-1	-0.863	-0.933	51.157	0.034	0.034	0.000	0.000	0.000	0.000
23	A	237	ASN	0	-0.052	-0.043	54.343	0.001	0.001	0.000	0.000	0.000	0.000
24	A	238	VAL	0	-0.047	-0.009	50.509	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	239	LYS	1	0.935	0.973	53.009	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	240	PHE	0	0.014	-0.008	51.208	0.000	0.000	0.000	0.000	0.000	0.000
27	A	241	TYR	0	0.018	-0.003	53.751	0.000	0.000	0.000	0.000	0.000	0.000
28	A	242	TYR	0	0.029	0.010	54.528	0.002	0.002	0.000	0.000	0.000	0.000
29	A	243	ASP	-1	-0.839	-0.917	56.807	0.030	0.030	0.000	0.000	0.000	0.000
30	A	244	GLY	0	0.003	0.014	59.672	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	245	LYS	1	0.958	0.978	60.405	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	246	VAL	0	0.005	0.027	57.584	0.001	0.001	0.000	0.000	0.000	0.000
33	A	247	MET	0	-0.036	-0.034	53.824	0.001	0.001	0.000	0.000	0.000	0.000
34	A	248	LYS	1	0.960	0.986	51.650	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	249	LEU	0	-0.016	0.000	48.248	0.001	0.001	0.000	0.000	0.000	0.000
36	A	250	SER	0	0.038	-0.012	47.110	0.001	0.001	0.000	0.000	0.000	0.000
37	A	251	PRO	0	0.052	0.021	44.068	0.001	0.001	0.000	0.000	0.000	0.000
38	A	252	LYS	1	0.945	0.979	36.738	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	253	ALA	0	0.047	0.022	42.695	0.001	0.001	0.000	0.000	0.000	0.000
40	A	254	GLU	-1	-0.791	-0.824	45.124	0.044	0.044	0.000	0.000	0.000	0.000
41	A	255	GLU	-1	-0.896	-0.951	37.946	0.070	0.070	0.000	0.000	0.000	0.000
42	A	256	VAL	0	-0.026	0.001	39.919	0.000	0.000	0.000	0.000	0.000	0.000
43	A	257	ALA	0	0.039	0.017	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	258	THR	0	-0.046	-0.045	42.263	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	259	PHE	0	-0.056	-0.020	37.094	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	260	PHE	0	0.024	0.003	41.100	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	261	ALA	0	0.022	0.011	43.588	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	262	LYS	1	0.853	0.919	39.707	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	263	MET	0	-0.044	-0.020	38.491	0.001	0.001	0.000	0.000	0.000	0.000
50	A	264	LEU	0	0.013	0.019	43.371	0.000	0.000	0.000	0.000	0.000	0.000
51	A	265	ASP	-1	-0.997	-0.976	44.584	0.027	0.027	0.000	0.000	0.000	0.000
52	A	266	HIS	0	0.025	0.005	39.996	0.000	0.000	0.000	0.000	0.000	0.000
53	A	267	GLU	-1	-0.788	-0.883	43.447	0.028	0.028	0.000	0.000	0.000	0.000
54	A	268	TYR	0	-0.100	-0.068	36.314	0.002	0.002	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.041	-0.028	42.401	0.002	0.002	0.000	0.000	0.000	0.000
56	A	270	THR	0	-0.021	-0.010	45.296	0.000	0.000	0.000	0.000	0.000	0.000
57	A	271	LYS	1	0.929	0.981	39.835	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	272	GLU	-1	-0.806	-0.933	45.421	0.045	0.045	0.000	0.000	0.000	0.000
59	A	273	ILE	0	-0.014	0.006	40.282	0.002	0.002	0.000	0.000	0.000	0.000
60	A	274	PHE	0	0.013	0.013	38.337	0.004	0.004	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.925	0.947	42.098	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	276	LYS	1	1.005	1.007	44.679	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	277	ASN	0	-0.074	-0.051	38.953	0.002	0.002	0.000	0.000	0.000	0.000
64	A	278	PHE	0	0.027	0.005	41.155	0.004	0.004	0.000	0.000	0.000	0.000
65	A	279	PHE	0	-0.023	-0.006	42.088	0.001	0.001	0.000	0.000	0.000	0.000
66	A	280	LYS	1	0.868	0.944	39.657	-0.077	-0.077	0.000	0.000	0.000	0.000
67	A	281	ASP	-1	-0.809	-0.932	37.777	0.090	0.090	0.000	0.000	0.000	0.000
68	A	282	TRP	0	-0.040	-0.039	41.098	0.001	0.001	0.000	0.000	0.000	0.000
69	A	283	ARG	1	0.934	0.950	43.298	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	284	LYS	1	0.823	0.933	38.621	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	285	GLU	-1	-0.918	-0.967	38.993	0.090	0.090	0.000	0.000	0.000	0.000
72	A	286	MET	0	-0.076	0.007	42.898	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	287	THR	0	0.003	-0.018	46.630	0.002	0.002	0.000	0.000	0.000	0.000
74	A	288	ASN	0	0.033	-0.026	48.948	0.001	0.001	0.000	0.000	0.000	0.000
75	A	289	GLU	-1	-0.833	-0.905	51.263	0.044	0.044	0.000	0.000	0.000	0.000
76	A	290	GLU	-1	-0.776	-0.845	48.916	0.051	0.051	0.000	0.000	0.000	0.000
77	A	291	LYS	1	0.883	0.956	45.652	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	292	ASN	0	-0.023	-0.015	51.367	0.000	0.000	0.000	0.000	0.000	0.000
79	A	293	ILE	0	-0.022	0.005	54.830	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	294	ILE	0	0.003	-0.012	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	295	THR	0	-0.047	-0.025	51.899	0.002	0.002	0.000	0.000	0.000	0.000
82	A	296	ASN	0	0.056	0.032	53.247	0.001	0.001	0.000	0.000	0.000	0.000
83	A	297	LEU	0	0.038	0.025	47.862	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	298	SER	0	-0.089	-0.056	51.470	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	299	LYS	1	0.917	0.944	54.411	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	300	CYS	0	-0.115	-0.028	51.575	0.000	0.000	0.000	0.000	0.000	0.000
87	A	301	ASP	-1	-0.786	-0.865	53.526	0.028	0.028	0.000	0.000	0.000	0.000
88	A	302	PHE	0	-0.003	-0.025	48.304	0.001	0.001	0.000	0.000	0.000	0.000
89	A	303	THR	0	0.002	-0.028	50.658	0.000	0.000	0.000	0.000	0.000	0.000
90	A	304	GLN	0	0.064	0.035	52.572	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	305	MET	0	0.028	0.027	48.080	0.000	0.000	0.000	0.000	0.000	0.000
92	A	306	SER	0	-0.044	-0.021	48.229	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	307	GLN	0	-0.039	-0.020	49.268	0.000	0.000	0.000	0.000	0.000	0.000
94	A	308	TYR	0	0.081	0.036	46.524	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	309	PHE	0	0.041	0.007	44.496	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	310	LYS	1	0.957	0.992	46.495	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	311	ALA	0	0.040	0.021	48.182	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	312	GLN	0	-0.039	-0.024	45.542	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	313	THR	0	-0.064	-0.053	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	314	GLU	-1	-0.817	-0.887	45.583	0.007	0.007	0.000	0.000	0.000	0.000
101	A	315	ALA	0	0.047	0.021	47.473	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	316	ARG	1	0.908	0.951	41.388	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	317	LYS	1	0.780	0.893	44.772	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	318	GLN	0	-0.083	-0.035	46.336	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	319	MET	0	0.014	0.016	44.164	0.001	0.001	0.000	0.000	0.000	0.000
106	A	320	SER	0	0.006	0.005	47.781	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	321	LYS	1	0.933	0.946	45.539	0.010	0.010	0.000	0.000	0.000	0.000
108	A	322	GLU	-1	-0.898	-0.939	44.577	0.000	0.000	0.000	0.000	0.000	0.000
109	A	323	GLU	-1	-0.800	-0.895	44.447	0.007	0.007	0.000	0.000	0.000	0.000
110	A	324	LYS	1	0.913	0.933	41.959	0.006	0.006	0.000	0.000	0.000	0.000
111	A	325	LEU	0	-0.013	-0.009	39.172	0.000	0.000	0.000	0.000	0.000	0.000
112	A	326	LYS	1	1.010	1.028	39.147	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	327	ILE	0	0.067	0.032	36.888	0.000	0.000	0.000	0.000	0.000	0.000
114	A	328	LYS	1	0.924	0.977	35.673	0.022	0.022	0.000	0.000	0.000	0.000
115	A	329	GLU	-1	-0.889	-0.958	34.510	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	330	GLU	-1	-0.876	-0.923	33.839	0.016	0.016	0.000	0.000	0.000	0.000
117	A	331	ASN	0	-0.076	-0.058	31.893	0.007	0.007	0.000	0.000	0.000	0.000
118	A	332	GLU	-1	-0.907	-0.955	30.141	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	333	LYS	1	0.870	0.922	29.176	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	334	LEU	0	-0.007	0.015	27.373	0.003	0.003	0.000	0.000	0.000	0.000
121	A	335	LEU	0	-0.050	-0.014	23.783	0.002	0.002	0.000	0.000	0.000	0.000
122	A	336	LYS	1	0.899	0.941	24.211	0.025	0.025	0.000	0.000	0.000	0.000
123	A	337	GLU	-1	-0.887	-0.928	24.031	0.023	0.023	0.000	0.000	0.000	0.000
124	A	338	TYR	0	0.005	-0.026	22.214	0.000	0.000	0.000	0.000	0.000	0.000
125	A	339	GLY	0	-0.030	-0.011	21.401	0.008	0.008	0.000	0.000	0.000	0.000
126	A	340	PHE	0	-0.052	-0.054	18.570	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	341	CYS	0	-0.053	-0.016	13.391	0.015	0.015	0.000	0.000	0.000	0.000
128	A	342	ILE	0	0.074	0.043	12.796	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	343	MET	0	-0.034	0.005	7.997	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	344	ASP	-1	-0.827	-0.929	6.585	-0.864	-0.864	0.000	0.000	0.000	0.000
131	A	345	ASN	0	0.014	-0.003	9.484	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	346	HIS	0	0.053	0.040	12.482	0.077	0.077	0.000	0.000	0.000	0.000
133	A	347	LYS	1	0.967	0.984	13.803	0.074	0.074	0.000	0.000	0.000	0.000
134	A	348	GLU	-1	-0.904	-0.959	12.289	-0.413	-0.413	0.000	0.000	0.000	0.000
135	A	349	ARG	1	0.937	0.995	15.704	0.101	0.101	0.000	0.000	0.000	0.000
136	A	350	ILE	0	-0.018	-0.025	16.532	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	351	ALA	0	-0.077	-0.035	18.141	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	352	ASN	0	-0.013	-0.023	19.662	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	353	PHE	0	0.094	0.027	20.858	0.015	0.015	0.000	0.000	0.000	0.000
140	A	354	LYS	1	0.937	0.980	22.005	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	355	ILE	0	0.002	0.012	22.882	0.003	0.003	0.000	0.000	0.000	0.000
142	A	356	GLU	-1	-0.924	-0.959	24.987	0.110	0.110	0.000	0.000	0.000	0.000
143	A	357	PRO	0	-0.009	-0.009	27.490	0.006	0.006	0.000	0.000	0.000	0.000
144	A	358	PRO	0	-0.028	0.006	31.066	0.003	0.003	0.000	0.000	0.000	0.000
145	A	359	GLY	0	0.044	0.021	33.167	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	360	LEU	0	-0.010	0.000	35.050	0.005	0.005	0.000	0.000	0.000	0.000
147	A	361	PHE	0	-0.024	-0.017	29.565	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	362	ARG	1	0.943	0.978	33.406	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	363	GLY	0	0.021	0.024	32.948	0.001	0.001	0.000	0.000	0.000	0.000
150	A	364	ARG	1	0.929	0.958	29.478	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	365	GLY	0	0.097	0.053	34.933	0.004	0.004	0.000	0.000	0.000	0.000
152	A	366	ASN	0	0.002	-0.004	37.682	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	367	HIS	0	-0.009	-0.001	31.110	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	368	PRO	0	0.106	0.057	35.581	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	369	LYS	1	0.898	0.950	31.511	-0.124	-0.124	0.000	0.000	0.000	0.000
156	A	370	MET	0	-0.104	-0.035	36.065	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	371	GLY	0	0.017	-0.004	37.017	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	372	MET	0	-0.043	-0.011	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	373	LEU	0	-0.007	0.008	35.802	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	374	LYS	1	0.898	0.963	28.686	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	375	ARG	1	0.901	0.944	26.672	-0.167	-0.167	0.000	0.000	0.000	0.000
162	A	376	ARG	1	0.871	0.928	30.605	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	377	ILE	0	-0.039	-0.013	24.749	0.003	0.003	0.000	0.000	0.000	0.000
164	A	378	MET	0	0.020	0.002	28.141	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	379	PRO	0	0.018	-0.004	24.945	0.014	0.014	0.000	0.000	0.000	0.000
166	A	380	GLU	-1	-0.706	-0.841	24.192	0.166	0.166	0.000	0.000	0.000	0.000
167	A	381	ASP	-1	-0.886	-0.941	24.700	0.185	0.185	0.000	0.000	0.000	0.000
168	A	382	ILE	0	-0.096	-0.054	20.093	0.019	0.019	0.000	0.000	0.000	0.000
169	A	383	ILE	0	-0.014	0.011	15.728	0.003	0.003	0.000	0.000	0.000	0.000
170	A	384	ILE	0	0.010	-0.001	15.146	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	385	ASN	0	-0.009	0.000	8.443	0.102	0.102	0.000	0.000	0.000	0.000
172	A	386	CYS	0	-0.004	0.007	10.465	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	387	SER	0	0.045	0.027	8.211	0.122	0.122	0.000	0.000	0.000	0.000
174	A	388	LYS	1	0.910	0.939	7.404	-1.213	-1.213	0.000	0.000	0.000	0.000
175	A	389	ASP	-1	-0.832	-0.905	11.205	0.303	0.303	0.000	0.000	0.000	0.000
176	A	390	ALA	0	-0.028	0.008	12.695	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	391	LYS	1	0.912	0.946	14.255	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	392	VAL	0	0.012	-0.004	16.157	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	393	PRO	0	-0.025	0.022	17.097	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	394	SER	0	0.046	0.017	20.075	0.017	0.017	0.000	0.000	0.000	0.000
181	A	395	PRO	0	-0.023	-0.011	23.061	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	396	PRO	0	-0.015	-0.009	24.975	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	397	PRO	0	0.060	0.010	28.536	0.007	0.007	0.000	0.000	0.000	0.000
184	A	398	GLY	0	0.034	0.019	31.175	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	399	HIS	1	0.768	0.878	28.077	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	400	LYS	1	0.957	0.972	25.659	-0.154	-0.154	0.000	0.000	0.000	0.000
187	A	401	TRP	0	0.006	-0.010	20.656	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	402	LYS	1	0.935	0.982	21.299	-0.292	-0.292	0.000	0.000	0.000	0.000
189	A	403	GLU	-1	-0.807	-0.910	16.108	0.529	0.529	0.000	0.000	0.000	0.000
190	A	404	VAL	0	-0.025	-0.007	14.959	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	405	ARG	1	0.841	0.919	11.546	-0.648	-0.648	0.000	0.000	0.000	0.000
192	A	406	HIS	0	0.042	0.000	9.437	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	407	ASP	-1	-0.855	-0.935	6.313	2.564	2.564	0.000	0.000	0.000	0.000
194	A	408	ASN	0	0.032	0.002	1.861	-0.441	-3.069	7.817	-1.416	-3.773	-0.001
195	A	409	LYS	1	0.936	0.967	2.359	-8.890	-5.825	5.892	-3.762	-5.195	-0.032
196	A	410	VAL	0	-0.033	0.005	3.469	-0.277	-0.289	0.002	0.158	-0.148	0.000
197	A	411	THR	0	-0.010	-0.042	6.375	-0.346	-0.346	0.000	0.000	0.000	0.000
198	A	412	TRP	0	-0.063	-0.026	8.450	-0.160	-0.160	0.000	0.000	0.000	0.000
199	A	413	LEU	0	0.058	0.032	11.119	0.066	0.066	0.000	0.000	0.000	0.000
200	A	414	VAL	0	0.035	0.021	13.272	0.021	0.021	0.000	0.000	0.000	0.000
201	A	415	SER	0	-0.039	-0.016	15.573	0.001	0.001	0.000	0.000	0.000	0.000
202	A	416	TRP	0	0.051	0.022	17.539	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	417	THR	0	0.010	0.021	20.716	0.012	0.012	0.000	0.000	0.000	0.000
204	A	418	GLU	-1	-0.896	-0.952	22.802	0.144	0.144	0.000	0.000	0.000	0.000
205	A	419	ASN	0	0.000	-0.036	25.511	0.007	0.007	0.000	0.000	0.000	0.000
206	A	420	ILE	0	-0.017	0.002	28.801	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	421	GLN	0	-0.007	-0.011	26.931	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	422	GLY	0	0.033	0.046	25.846	0.007	0.007	0.000	0.000	0.000	0.000
209	A	423	SER	0	-0.026	0.008	21.899	0.024	0.024	0.000	0.000	0.000	0.000
210	A	424	ILE	0	0.001	-0.022	17.048	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	425	LYS	1	0.869	0.932	19.291	-0.156	-0.156	0.000	0.000	0.000	0.000
212	A	426	TYR	0	0.048	0.001	14.161	0.006	0.006	0.000	0.000	0.000	0.000
213	A	427	ILE	0	-0.004	0.032	16.531	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	428	MET	0	-0.077	-0.051	12.090	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	429	LEU	0	0.043	0.026	11.561	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	430	ASN	0	0.001	-0.019	15.276	0.032	0.032	0.000	0.000	0.000	0.000
217	A	431	PRO	0	-0.009	-0.018	16.313	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	432	SER	0	0.026	0.026	17.229	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	433	SER	0	0.007	0.016	12.816	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	434	ARG	1	0.974	1.006	5.545	1.789	1.789	0.000	0.000	0.000	0.000
221	A	435	ILE	0	0.013	-0.005	6.574	0.007	0.007	0.000	0.000	0.000	0.000
222	A	436	LYS	1	0.828	0.919	10.024	0.079	0.079	0.000	0.000	0.000	0.000
223	A	437	GLY	0	0.084	0.032	13.355	0.004	0.004	0.000	0.000	0.000	0.000
224	A	438	GLU	-1	-0.860	-0.932	8.372	-1.765	-1.765	0.000	0.000	0.000	0.000
225	A	439	LYS	1	0.862	0.935	9.410	0.285	0.285	0.000	0.000	0.000	0.000
226	A	440	ASP	-1	-0.860	-0.927	12.048	-0.122	-0.122	0.000	0.000	0.000	0.000
227	A	441	TRP	0	0.035	0.028	14.350	0.018	0.018	0.000	0.000	0.000	0.000
228	A	442	GLN	0	0.022	-0.001	10.106	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	443	LYS	1	0.750	0.873	13.815	0.196	0.196	0.000	0.000	0.000	0.000
230	A	444	TYR	0	0.047	0.017	16.114	0.046	0.046	0.000	0.000	0.000	0.000
231	A	445	GLU	-1	-0.814	-0.882	16.051	-0.295	-0.295	0.000	0.000	0.000	0.000
232	A	446	THR	0	-0.053	-0.024	15.452	0.020	0.020	0.000	0.000	0.000	0.000
233	A	447	ALA	0	0.027	0.001	17.870	0.026	0.026	0.000	0.000	0.000	0.000
234	A	448	ARG	1	0.863	0.929	21.018	0.244	0.244	0.000	0.000	0.000	0.000
235	A	449	ARG	1	0.897	0.941	14.894	0.355	0.355	0.000	0.000	0.000	0.000
236	A	450	LEU	0	0.026	0.029	21.870	0.011	0.011	0.000	0.000	0.000	0.000
237	A	451	LYS	1	0.884	0.922	23.685	0.134	0.134	0.000	0.000	0.000	0.000
238	A	452	LYS	1	0.932	0.976	22.951	0.201	0.201	0.000	0.000	0.000	0.000
239	A	453	CYS	0	0.020	0.014	24.324	0.006	0.006	0.000	0.000	0.000	0.000
240	A	454	VAL	0	0.014	0.011	26.959	0.011	0.011	0.000	0.000	0.000	0.000
241	A	455	ASP	-1	-0.871	-0.921	28.809	-0.057	-0.057	0.000	0.000	0.000	0.000
242	A	456	LYS	1	0.965	0.993	26.238	0.059	0.059	0.000	0.000	0.000	0.000
243	A	457	ILE	0	-0.042	-0.039	25.354	0.008	0.008	0.000	0.000	0.000	0.000
244	A	458	ARG	1	0.844	0.920	29.859	0.058	0.058	0.000	0.000	0.000	0.000
245	A	459	ASN	0	-0.027	-0.019	32.911	0.001	0.001	0.000	0.000	0.000	0.000
246	A	460	GLN	0	0.039	0.026	29.726	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	461	TYR	0	-0.017	-0.013	30.983	0.006	0.006	0.000	0.000	0.000	0.000
248	A	462	ARG	1	0.876	0.921	33.786	0.024	0.024	0.000	0.000	0.000	0.000
249	A	463	GLU	-1	-0.849	-0.900	36.358	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	464	ASP	-1	-0.883	-0.972	33.146	0.006	0.006	0.000	0.000	0.000	0.000
251	A	465	TRP	0	-0.042	-0.024	35.818	0.004	0.004	0.000	0.000	0.000	0.000
252	A	466	LYS	1	0.796	0.879	39.199	0.011	0.011	0.000	0.000	0.000	0.000
253	A	467	SER	0	-0.004	0.018	37.709	0.000	0.000	0.000	0.000	0.000	0.000
254	A	468	LYS	1	0.951	0.983	40.378	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	469	GLU	-1	-0.712	-0.875	36.263	0.037	0.037	0.000	0.000	0.000	0.000
256	A	470	MET	0	0.064	0.049	38.042	0.000	0.000	0.000	0.000	0.000	0.000
257	A	471	LYS	1	0.937	0.949	32.548	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	472	VAL	0	-0.088	-0.024	33.766	0.001	0.001	0.000	0.000	0.000	0.000
259	A	473	ARG	1	0.855	0.924	34.645	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	474	GLN	0	-0.049	-0.019	35.101	0.002	0.002	0.000	0.000	0.000	0.000
261	A	475	ARG	1	0.946	0.969	29.441	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	476	ALA	0	0.007	0.009	31.959	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	477	VAL	0	-0.012	0.013	33.615	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	478	ALA	0	0.079	0.031	31.574	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	479	LEU	0	-0.040	-0.028	27.899	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	480	TYR	0	0.018	0.005	30.785	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	481	PHE	0	0.052	0.024	33.785	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	482	ILE	0	-0.052	-0.010	27.256	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	483	ASP	-1	-0.819	-0.905	29.881	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	484	LYS	1	0.869	0.945	30.806	0.005	0.005	0.000	0.000	0.000	0.000
271	A	485	LEU	0	-0.027	-0.021	33.910	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	486	ALA	0	-0.025	-0.008	29.881	0.001	0.001	0.000	0.000	0.000	0.000
273	A	487	LEU	0	-0.012	0.006	30.214	0.004	0.004	0.000	0.000	0.000	0.000
274	A	488	ARG	1	0.832	0.879	26.413	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	489	ALA	0	0.022	0.001	24.618	0.002	0.002	0.000	0.000	0.000	0.000
276	A	490	GLY	0	0.034	0.036	26.733	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	491	ASN	0	-0.047	-0.025	23.218	0.011	0.011	0.000	0.000	0.000	0.000
278	A	492	GLU	-1	-0.861	-0.923	26.996	0.108	0.108	0.000	0.000	0.000	0.000
279	A	493	LYS	1	0.784	0.896	28.315	-0.078	-0.078	0.000	0.000	0.000	0.000
280	A	494	GLU	-1	-0.855	-0.933	30.218	0.134	0.134	0.000	0.000	0.000	0.000
281	A	495	GLU	-1	-0.863	-0.920	31.922	0.099	0.099	0.000	0.000	0.000	0.000
282	A	496	GLY	0	0.027	0.029	35.645	0.000	0.000	0.000	0.000	0.000	0.000
283	A	497	GLU	-1	-0.903	-0.954	32.434	0.125	0.125	0.000	0.000	0.000	0.000
284	A	498	THR	0	-0.107	-0.070	30.050	0.001	0.001	0.000	0.000	0.000	0.000
285	A	499	ALA	0	-0.026	-0.027	33.330	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	500	ASP	-1	-0.832	-0.889	33.995	0.067	0.067	0.000	0.000	0.000	0.000
287	A	501	THR	0	-0.052	-0.010	31.944	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	502	VAL	0	0.032	0.012	32.567	0.007	0.007	0.000	0.000	0.000	0.000
289	A	503	GLY	0	-0.073	-0.065	30.195	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	504	CYS	0	-0.051	-0.015	30.116	0.001	0.001	0.000	0.000	0.000	0.000
291	A	505	CYS	0	-0.063	-0.046	28.617	0.000	0.000	0.000	0.000	0.000	0.000
292	A	506	SER	0	0.045	0.027	30.986	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	507	LEU	0	-0.048	-0.003	32.762	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	508	ARG	1	0.842	0.881	35.900	-0.056	-0.056	0.000	0.000	0.000	0.000
295	A	509	VAL	0	-0.025	-0.010	39.144	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	510	GLU	-1	-0.798	-0.894	42.073	0.042	0.042	0.000	0.000	0.000	0.000
297	A	511	HIS	0	-0.078	-0.031	38.578	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	512	ILE	0	-0.060	-0.037	39.294	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	513	ASN	0	0.063	0.043	43.008	0.001	0.001	0.000	0.000	0.000	0.000
300	A	514	LEU	0	-0.037	-0.030	44.238	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	515	HIS	0	0.032	0.024	47.756	0.000	0.000	0.000	0.000	0.000	0.000
302	A	516	PRO	0	-0.059	-0.037	50.316	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	517	GLU	-1	-0.904	-0.953	52.102	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	518	LEU	0	-0.046	-0.017	50.444	0.001	0.001	0.000	0.000	0.000	0.000
305	A	519	ASP	-1	-0.796	-0.876	51.963	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	520	GLY	0	-0.030	-0.003	53.609	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	521	GLN	0	-0.142	-0.093	49.393	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	522	GLU	-1	-0.852	-0.927	50.748	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	523	TYR	0	-0.077	-0.065	47.162	0.000	0.000	0.000	0.000	0.000	0.000
310	A	524	VAL	0	0.001	0.001	46.227	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	525	VAL	0	-0.011	-0.008	41.340	0.002	0.002	0.000	0.000	0.000	0.000
312	A	526	GLU	-1	-0.870	-0.952	43.913	0.012	0.012	0.000	0.000	0.000	0.000
313	A	527	PHE	0	-0.031	-0.018	37.674	0.003	0.003	0.000	0.000	0.000	0.000
314	A	528	ASP	-1	-0.747	-0.868	41.592	0.018	0.018	0.000	0.000	0.000	0.000
315	A	529	PHE	0	0.018	0.013	34.294	0.003	0.003	0.000	0.000	0.000	0.000
316	A	530	LEU	0	-0.024	0.009	37.043	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	531	GLY	0	0.078	0.051	33.452	0.005	0.005	0.000	0.000	0.000	0.000
318	A	532	LYS	1	0.908	0.928	25.543	-0.047	-0.047	0.000	0.000	0.000	0.000
319	A	533	ASP	-1	-0.942	-0.987	30.341	0.042	0.042	0.000	0.000	0.000	0.000
320	A	534	SER	0	0.012	-0.012	32.554	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	535	ILE	0	-0.033	0.007	33.283	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	536	ARG	1	0.870	0.911	36.359	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	537	TYR	0	-0.044	0.001	36.112	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	538	TYR	0	-0.008	0.001	38.468	0.000	0.000	0.000	0.000	0.000	0.000
325	A	539	ASN	0	-0.061	-0.058	38.845	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	540	LYS	1	1.001	1.027	42.283	0.002	0.002	0.000	0.000	0.000	0.000
327	A	541	VAL	0	-0.043	-0.039	39.917	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	542	PRO	0	0.093	0.063	43.079	0.002	0.002	0.000	0.000	0.000	0.000
329	A	543	VAL	0	-0.075	-0.034	40.891	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	544	GLU	-1	-0.781	-0.881	40.699	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	545	LYS	1	1.041	1.029	43.728	0.004	0.004	0.000	0.000	0.000	0.000
332	A	546	ARG	1	0.938	0.952	43.253	0.004	0.004	0.000	0.000	0.000	0.000
333	A	547	VAL	0	0.002	0.010	39.579	0.003	0.003	0.000	0.000	0.000	0.000
334	A	548	PHE	0	0.031	0.013	41.943	0.003	0.003	0.000	0.000	0.000	0.000
335	A	549	LYS	1	0.924	0.962	44.762	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	550	ASN	0	-0.034	-0.003	41.132	0.004	0.004	0.000	0.000	0.000	0.000
337	A	551	LEU	0	-0.006	0.003	39.633	0.003	0.003	0.000	0.000	0.000	0.000
338	A	552	GLN	0	0.055	0.006	43.000	0.000	0.000	0.000	0.000	0.000	0.000
339	A	553	LEU	0	-0.017	0.003	43.437	0.001	0.001	0.000	0.000	0.000	0.000
340	A	554	PHE	0	-0.056	-0.063	38.426	0.001	0.001	0.000	0.000	0.000	0.000
341	A	555	MET	0	0.005	0.005	42.642	0.003	0.003	0.000	0.000	0.000	0.000
342	A	556	GLU	-1	-0.959	-0.957	45.071	0.022	0.022	0.000	0.000	0.000	0.000
343	A	557	ASN	0	-0.053	-0.034	47.110	0.001	0.001	0.000	0.000	0.000	0.000
344	A	558	LYS	1	0.740	0.882	40.068	-0.040	-0.040	0.000	0.000	0.000	0.000
345	A	559	GLN	0	0.021	0.022	45.694	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	560	PRO	0	0.045	0.005	44.766	0.001	0.001	0.000	0.000	0.000	0.000
347	A	561	GLU	-1	-0.933	-0.973	42.803	0.045	0.045	0.000	0.000	0.000	0.000
348	A	562	ASP	-1	-0.849	-0.908	40.987	0.055	0.055	0.000	0.000	0.000	0.000
349	A	563	ASP	-1	-0.912	-0.946	36.139	0.067	0.067	0.000	0.000	0.000	0.000
350	A	564	LEU	0	-0.002	-0.003	37.523	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	565	PHE	0	-0.063	-0.063	34.347	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	566	ASP	-1	-0.660	-0.780	34.801	0.053	0.053	0.000	0.000	0.000	0.000
353	A	567	ARG	1	0.809	0.894	34.891	-0.058	-0.058	0.000	0.000	0.000	0.000
354	A	568	LEU	0	-0.067	-0.046	29.287	0.001	0.001	0.000	0.000	0.000	0.000
355	A	569	ASN	0	0.113	0.071	27.237	0.006	0.006	0.000	0.000	0.000	0.000
356	A	570	THR	0	0.043	-0.015	23.937	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	571	GLY	0	-0.018	0.016	22.677	0.000	0.000	0.000	0.000	0.000	0.000
358	A	572	ILE	0	0.011	-0.002	23.619	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	573	LEU	0	0.017	0.003	25.512	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	574	ASN	0	0.054	-0.008	20.556	-0.031	-0.031	0.000	0.000	0.000	0.000
361	A	575	LYS	1	0.924	0.993	19.785	-0.148	-0.148	0.000	0.000	0.000	0.000
362	A	576	HIS	0	0.053	0.008	22.355	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	577	LEU	0	-0.017	-0.011	22.447	-0.013	-0.013	0.000	0.000	0.000	0.000
364	A	578	GLN	0	0.008	0.006	15.601	-0.037	-0.037	0.000	0.000	0.000	0.000
365	A	579	ASP	-1	-0.956	-0.965	20.277	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	580	LEU	0	-0.109	-0.033	22.752	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	581	MET	0	-0.063	-0.043	18.966	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	582	GLU	-1	-0.860	-0.914	14.091	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	583	GLY	0	-0.015	-0.019	15.239	-0.038	-0.038	0.000	0.000	0.000	0.000
370	A	584	LEU	0	-0.088	-0.036	16.049	0.003	0.003	0.000	0.000	0.000	0.000
371	A	585	THR	0	0.009	-0.008	17.516	0.030	0.030	0.000	0.000	0.000	0.000
372	A	586	ALA	0	0.091	0.021	20.375	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	587	LYS	1	0.919	0.962	17.032	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	588	VAL	0	-0.041	-0.010	19.113	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	589	PHE	0	0.104	0.041	21.794	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	590	ARG	1	0.852	0.932	24.924	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	591	THR	0	-0.064	-0.027	21.166	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	592	TYR	0	0.027	0.012	24.123	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	593	ASN	0	0.015	0.007	25.578	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	594	ALA	0	-0.002	0.022	27.237	0.000	0.000	0.000	0.000	0.000	0.000
381	A	595	SER	0	-0.006	-0.028	25.332	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	596	ILE	0	0.020	0.014	27.683	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	597	THR	0	0.016	0.001	30.073	0.001	0.001	0.000	0.000	0.000	0.000
384	A	598	LEU	0	0.026	0.026	30.160	0.002	0.002	0.000	0.000	0.000	0.000
385	A	599	GLN	0	0.018	0.011	29.439	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	600	GLN	0	0.012	0.003	32.311	0.000	0.000	0.000	0.000	0.000	0.000
387	A	601	GLN	0	-0.028	-0.022	35.383	0.005	0.005	0.000	0.000	0.000	0.000
388	A	602	LEU	0	-0.012	-0.003	32.932	0.002	0.002	0.000	0.000	0.000	0.000
389	A	603	LYS	1	0.916	0.956	36.778	0.078	0.078	0.000	0.000	0.000	0.000
390	A	604	GLU	-1	-0.960	-0.985	38.291	-0.049	-0.049	0.000	0.000	0.000	0.000
391	A	605	LEU	0	0.011	0.014	40.138	0.003	0.003	0.000	0.000	0.000	0.000
392	A	606	THR	0	-0.092	-0.017	38.909	0.001	0.001	0.000	0.000	0.000	0.000
393	A	607	ALA	0	0.082	0.051	41.573	0.000	0.000	0.000	0.000	0.000	0.000
394	A	608	PRO	0	-0.026	-0.043	44.002	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	609	ASP	-1	-0.904	-0.936	45.027	-0.057	-0.057	0.000	0.000	0.000	0.000
396	A	610	GLU	-1	-0.956	-0.971	44.650	-0.048	-0.048	0.000	0.000	0.000	0.000
397	A	611	ASN	0	0.033	0.013	46.537	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	612	ILE	0	0.050	-0.001	41.422	0.001	0.001	0.000	0.000	0.000	0.000
399	A	613	PRO	0	0.022	-0.005	42.336	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	614	ALA	0	0.070	0.038	43.404	0.001	0.001	0.000	0.000	0.000	0.000
401	A	615	LYS	1	0.927	1.001	40.870	0.071	0.071	0.000	0.000	0.000	0.000
402	A	616	ILE	0	-0.004	0.008	38.602	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	617	LEU	0	0.003	0.006	39.679	0.001	0.001	0.000	0.000	0.000	0.000
404	A	618	SER	0	0.016	0.002	40.945	0.002	0.002	0.000	0.000	0.000	0.000
405	A	619	TYR	0	-0.041	-0.067	31.087	0.001	0.001	0.000	0.000	0.000	0.000
406	A	620	ASN	0	0.001	-0.024	36.834	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	621	ARG	1	0.914	0.955	38.636	0.049	0.049	0.000	0.000	0.000	0.000
408	A	622	ALA	0	0.041	0.031	36.275	0.002	0.002	0.000	0.000	0.000	0.000
409	A	623	ASN	0	-0.109	-0.065	32.982	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	624	ARG	1	0.840	0.922	35.465	0.037	0.037	0.000	0.000	0.000	0.000
411	A	625	ALA	0	0.035	0.019	37.053	0.003	0.003	0.000	0.000	0.000	0.000
412	A	626	VAL	0	-0.066	-0.005	31.174	0.005	0.005	0.000	0.000	0.000	0.000
413	A	720	LYS	1	0.904	0.926	25.879	0.015	0.015	0.000	0.000	0.000	0.000
414	A	721	LEU	0	0.014	0.009	25.461	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	722	ASN	0	-0.086	-0.059	21.646	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	723	PTR	-2	-1.639	-1.785	22.462	0.015	0.015	0.000	0.000	0.000	0.000
417	A	724	LEU	0	0.051	0.034	24.667	0.000	0.000	0.000	0.000	0.000	0.000
418	A	725	ASP	-1	-0.717	-0.851	22.740	-0.226	-0.226	0.000	0.000	0.000	0.000
419	A	726	PRO	0	-0.006	0.008	22.055	0.007	0.007	0.000	0.000	0.000	0.000
420	A	727	ARG	1	0.850	0.872	19.765	0.281	0.281	0.000	0.000	0.000	0.000
421	A	728	ILE	0	-0.023	0.011	25.407	0.006	0.006	0.000	0.000	0.000	0.000
422	A	729	THR	0	-0.018	0.046	28.298	0.012	0.012	0.000	0.000	0.000	0.000
423	A	730	VAL	0	-0.061	-0.016	26.065	0.008	0.008	0.000	0.000	0.000	0.000
424	A	731	ALA	0	0.014	0.009	29.154	0.004	0.004	0.000	0.000	0.000	0.000
425	A	732	TRP	0	-0.029	-0.042	30.877	0.005	0.005	0.000	0.000	0.000	0.000
426	A	733	CYS	0	-0.028	-0.022	32.622	0.007	0.007	0.000	0.000	0.000	0.000
427	A	734	LYS	1	0.948	1.002	29.017	0.171	0.171	0.000	0.000	0.000	0.000
428	A	735	LYS	1	0.819	0.904	34.640	0.118	0.118	0.000	0.000	0.000	0.000
429	A	736	TRP	0	-0.043	-0.036	36.699	0.006	0.006	0.000	0.000	0.000	0.000
430	A	737	GLY	0	0.016	0.015	37.932	0.005	0.005	0.000	0.000	0.000	0.000
431	A	738	VAL	0	-0.076	-0.025	37.083	0.005	0.005	0.000	0.000	0.000	0.000
432	A	739	PRO	0	0.033	0.024	35.739	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	740	ILE	0	0.156	0.052	29.390	0.004	0.004	0.000	0.000	0.000	0.000
434	A	741	GLU	-1	-0.929	-0.979	31.670	-0.110	-0.110	0.000	0.000	0.000	0.000
435	A	742	LYS	1	0.802	0.905	33.787	0.073	0.073	0.000	0.000	0.000	0.000
436	A	743	ILE	0	0.001	0.018	32.108	0.006	0.006	0.000	0.000	0.000	0.000
437	A	744	TYR	0	-0.008	0.011	27.271	0.005	0.005	0.000	0.000	0.000	0.000
438	A	745	ASN	0	0.034	0.009	29.313	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	746	LYS	1	1.009	0.989	27.203	0.092	0.092	0.000	0.000	0.000	0.000
440	A	747	THR	0	0.036	-0.007	24.743	-0.010	-0.010	0.000	0.000	0.000	0.000
441	A	748	GLN	0	0.003	0.029	24.678	-0.017	-0.017	0.000	0.000	0.000	0.000
442	A	749	ARG	1	0.965	0.995	24.877	0.094	0.094	0.000	0.000	0.000	0.000
443	A	750	GLU	-1	-0.921	-0.961	22.649	-0.163	-0.163	0.000	0.000	0.000	0.000
444	A	751	LYS	1	0.822	0.902	20.124	0.112	0.112	0.000	0.000	0.000	0.000
445	A	752	PHE	0	-0.040	-0.039	20.334	-0.022	-0.022	0.000	0.000	0.000	0.000
446	A	753	ALA	0	0.060	0.040	20.594	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	754	TRP	0	0.047	0.012	18.211	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	755	ALA	0	0.003	0.002	20.278	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	756	ILE	0	-0.079	-0.062	22.659	0.014	0.014	0.000	0.000	0.000	0.000
450	A	757	ASP	-1	-0.948	-0.981	22.590	-0.248	-0.248	0.000	0.000	0.000	0.000
451	A	758	MET	0	-0.033	0.026	18.793	-0.014	-0.014	0.000	0.000	0.000	0.000
452	A	759	ALA	0	-0.061	-0.039	23.303	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	760	ASP	-1	-0.741	-0.865	25.964	-0.156	-0.156	0.000	0.000	0.000	0.000
454	A	761	GLU	-1	-0.900	-0.931	29.671	-0.115	-0.115	0.000	0.000	0.000	0.000
455	A	762	ASP	-1	-0.819	-0.926	29.777	-0.165	-0.165	0.000	0.000	0.000	0.000
456	A	763	TYR	0	-0.138	-0.077	23.764	-0.008	-0.008	0.000	0.000	0.000	0.000
457	A	764	GLU	-1	-0.758	-0.853	28.091	-0.117	-0.117	0.000	0.000	0.000	0.000
458	A	765	PHE	0	-0.145	-0.106	23.217	-0.018	-0.018	0.000	0.000	0.000	0.000

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