FMO DATABASE

FMODB ID: 9M462

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8649014.896267
FMO2-HF: Nuclear repulsion	8457068.248412
FMO2-HF: Total energy	-191946.647855
FMO2-MP2: Total energy	-192503.213392

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.
-16.273	-7.924	14.75	-8.954	-14.146	-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 : 0.001 / q_NPA : 0.000

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	0.049	0.031	2.290	-4.260	0.653	0.824	-2.698	-3.040	0.001
4	A	218	LYS	1	0.817	0.896	2.257	-3.418	-1.362	1.701	-1.334	-2.424	-0.010
5	A	219	PHE	0	0.063	0.038	5.311	0.121	0.168	-0.001	-0.001	-0.044	0.000
6	A	220	LEU	0	-0.027	-0.009	8.247	-0.180	-0.180	0.000	0.000	0.000	0.000
7	A	221	GLU	-1	-0.750	-0.855	10.045	0.150	0.150	0.000	0.000	0.000	0.000
8	A	222	HIS	0	-0.044	-0.034	13.494	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	223	LYS	1	0.888	0.920	16.242	0.041	0.041	0.000	0.000	0.000	0.000
10	A	224	GLY	0	0.023	0.027	18.400	0.012	0.012	0.000	0.000	0.000	0.000
11	A	225	PRO	0	-0.074	-0.034	19.921	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	226	VAL	0	0.017	0.021	22.286	0.006	0.006	0.000	0.000	0.000	0.000
13	A	227	PHE	0	0.012	-0.004	24.641	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	228	ALA	0	-0.008	-0.007	28.052	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	229	PRO	0	0.019	0.012	31.001	0.005	0.005	0.000	0.000	0.000	0.000
16	A	230	PRO	0	0.032	0.017	34.298	0.000	0.000	0.000	0.000	0.000	0.000
17	A	231	TYR	0	-0.101	-0.077	36.727	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	232	GLU	-1	-0.920	-0.950	39.457	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	233	PRO	0	-0.040	-0.028	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	234	LEU	0	-0.029	-0.014	45.692	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	235	PRO	0	0.016	0.012	48.176	0.001	0.001	0.000	0.000	0.000	0.000
22	A	236	GLU	-1	-0.772	-0.875	51.307	0.002	0.002	0.000	0.000	0.000	0.000
23	A	237	ASN	0	-0.035	-0.022	54.393	0.001	0.001	0.000	0.000	0.000	0.000
24	A	238	VAL	0	-0.054	-0.009	50.470	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	239	LYS	1	0.908	0.944	53.017	0.003	0.003	0.000	0.000	0.000	0.000
26	A	240	PHE	0	0.006	-0.011	51.457	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	241	TYR	0	0.025	0.001	53.758	0.001	0.001	0.000	0.000	0.000	0.000
28	A	242	TYR	0	0.049	0.015	54.380	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	243	ASP	-1	-0.789	-0.881	56.814	0.000	0.000	0.000	0.000	0.000	0.000
30	A	244	GLY	0	0.002	0.013	59.681	0.000	0.000	0.000	0.000	0.000	0.000
31	A	245	LYS	1	0.949	0.977	60.314	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	246	VAL	0	0.010	0.026	57.819	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	247	MET	0	-0.026	-0.026	54.008	0.001	0.001	0.000	0.000	0.000	0.000
34	A	248	LYS	1	0.844	0.915	51.764	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	249	LEU	0	-0.008	0.004	48.193	0.001	0.001	0.000	0.000	0.000	0.000
36	A	250	SER	0	0.024	-0.003	47.387	0.000	0.000	0.000	0.000	0.000	0.000
37	A	251	PRO	0	0.069	0.020	44.077	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	252	LYS	1	0.867	0.945	37.040	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	253	ALA	0	0.046	0.020	42.702	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	254	GLU	-1	-0.786	-0.864	45.131	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	255	GLU	-1	-0.800	-0.891	37.797	0.004	0.004	0.000	0.000	0.000	0.000
42	A	256	VAL	0	-0.014	-0.012	39.585	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	257	ALA	0	0.039	0.023	41.691	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	258	THR	0	-0.024	-0.011	42.117	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	259	PHE	0	-0.066	-0.028	37.186	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	260	PHE	0	0.045	0.015	41.108	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	261	ALA	0	0.028	0.013	43.596	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	262	LYS	1	0.812	0.908	40.207	0.014	0.014	0.000	0.000	0.000	0.000
49	A	263	MET	0	-0.031	-0.007	38.941	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	264	LEU	0	0.009	0.018	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	265	ASP	-1	-0.912	-0.924	44.755	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	266	HIS	0	0.013	-0.004	40.164	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	267	GLU	-1	-0.801	-0.899	43.147	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	268	TYR	0	-0.092	-0.078	36.123	0.000	0.000	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.049	-0.019	42.307	0.003	0.003	0.000	0.000	0.000	0.000
56	A	270	THR	0	0.002	-0.006	45.303	0.002	0.002	0.000	0.000	0.000	0.000
57	A	271	LYS	1	0.918	0.973	39.768	0.035	0.035	0.000	0.000	0.000	0.000
58	A	272	GLU	-1	-0.789	-0.927	45.191	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	273	ILE	0	0.000	0.011	39.970	0.002	0.002	0.000	0.000	0.000	0.000
60	A	274	PHE	0	0.016	0.010	38.504	0.002	0.002	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.906	0.950	42.043	0.015	0.015	0.000	0.000	0.000	0.000
62	A	276	LYS	1	0.959	0.994	44.482	0.005	0.005	0.000	0.000	0.000	0.000
63	A	277	ASN	0	-0.004	-0.007	38.953	0.006	0.006	0.000	0.000	0.000	0.000
64	A	278	PHE	0	0.027	0.011	41.162	0.003	0.003	0.000	0.000	0.000	0.000
65	A	279	PHE	0	-0.020	-0.006	42.094	0.002	0.002	0.000	0.000	0.000	0.000
66	A	280	LYS	1	0.790	0.893	39.221	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	281	ASP	-1	-0.756	-0.902	38.313	0.013	0.013	0.000	0.000	0.000	0.000
68	A	282	TRP	0	-0.022	-0.029	41.103	0.002	0.002	0.000	0.000	0.000	0.000
69	A	283	ARG	1	0.907	0.922	43.304	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	284	LYS	1	0.820	0.919	38.120	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	285	GLU	-1	-0.934	-0.981	39.125	0.024	0.024	0.000	0.000	0.000	0.000
72	A	286	MET	0	-0.092	0.009	42.904	0.000	0.000	0.000	0.000	0.000	0.000
73	A	287	THR	0	-0.012	-0.046	46.636	0.002	0.002	0.000	0.000	0.000	0.000
74	A	288	ASN	0	0.014	-0.035	48.953	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	289	GLU	-1	-0.797	-0.879	51.267	0.013	0.013	0.000	0.000	0.000	0.000
76	A	290	GLU	-1	-0.745	-0.827	49.354	0.010	0.010	0.000	0.000	0.000	0.000
77	A	291	LYS	1	0.854	0.948	46.421	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	292	ASN	0	-0.024	-0.021	51.373	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	293	ILE	0	-0.028	0.002	54.823	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	294	ILE	0	-0.003	-0.008	50.786	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	295	THR	0	-0.013	-0.007	51.904	0.000	0.000	0.000	0.000	0.000	0.000
82	A	296	ASN	0	0.044	0.034	53.252	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	297	LEU	0	0.059	0.033	47.805	0.000	0.000	0.000	0.000	0.000	0.000
84	A	298	SER	0	-0.097	-0.068	51.476	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	299	LYS	1	0.845	0.900	54.418	0.000	0.000	0.000	0.000	0.000	0.000
86	A	300	CYS	0	-0.107	-0.024	51.507	0.001	0.001	0.000	0.000	0.000	0.000
87	A	301	ASP	-1	-0.758	-0.841	53.533	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	302	PHE	0	-0.009	-0.029	47.593	0.000	0.000	0.000	0.000	0.000	0.000
89	A	303	THR	0	-0.006	-0.044	50.666	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	304	GLN	0	0.065	0.036	52.581	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	305	MET	0	0.010	0.014	48.119	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	306	SER	0	-0.027	-0.016	47.980	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	307	GLN	0	-0.045	-0.019	49.277	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	308	TYR	0	0.087	0.041	46.780	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	309	PHE	0	0.050	0.006	44.166	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	310	LYS	1	0.853	0.924	46.504	0.022	0.022	0.000	0.000	0.000	0.000
97	A	311	ALA	0	0.041	0.025	48.192	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	312	GLN	0	-0.029	-0.023	45.644	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	313	THR	0	-0.049	-0.039	43.852	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	314	GLU	-1	-0.786	-0.858	45.595	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	315	ALA	0	0.048	0.023	47.757	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	316	ARG	1	0.911	0.945	41.514	0.029	0.029	0.000	0.000	0.000	0.000
103	A	317	LYS	1	0.786	0.887	44.958	0.034	0.034	0.000	0.000	0.000	0.000
104	A	318	GLN	0	-0.096	-0.048	46.543	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	319	MET	0	-0.004	0.022	44.017	0.001	0.001	0.000	0.000	0.000	0.000
106	A	320	SER	0	-0.016	-0.046	47.975	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	321	LYS	1	0.958	0.963	45.825	0.040	0.040	0.000	0.000	0.000	0.000
108	A	322	GLU	-1	-0.785	-0.871	44.837	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	323	GLU	-1	-0.749	-0.846	44.634	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	324	LYS	1	0.855	0.909	42.144	0.040	0.040	0.000	0.000	0.000	0.000
111	A	325	LEU	0	-0.005	-0.001	39.561	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	326	LYS	1	0.897	0.951	39.367	0.024	0.024	0.000	0.000	0.000	0.000
113	A	327	ILE	0	0.061	0.029	36.948	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	328	LYS	1	0.792	0.894	34.602	0.066	0.066	0.000	0.000	0.000	0.000
115	A	329	GLU	-1	-0.807	-0.906	34.739	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	330	GLU	-1	-0.865	-0.920	34.000	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	331	ASN	0	-0.110	-0.073	32.087	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	332	GLU	-1	-0.831	-0.896	30.295	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	333	LYS	1	0.860	0.910	29.367	0.025	0.025	0.000	0.000	0.000	0.000
120	A	334	LEU	0	-0.004	0.017	27.410	0.001	0.001	0.000	0.000	0.000	0.000
121	A	335	LEU	0	-0.050	-0.011	24.640	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	336	LYS	1	0.879	0.918	24.393	0.064	0.064	0.000	0.000	0.000	0.000
123	A	337	GLU	-1	-0.827	-0.886	24.179	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	338	TYR	0	0.004	-0.021	22.222	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	339	GLY	0	-0.021	0.000	21.418	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	340	PHE	0	-0.051	-0.056	18.781	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	341	CYS	0	-0.070	-0.015	14.407	0.014	0.014	0.000	0.000	0.000	0.000
128	A	342	ILE	0	0.066	0.030	13.243	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	343	MET	0	-0.023	0.013	8.251	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	344	ASP	-1	-0.818	-0.932	6.907	-0.693	-0.693	0.000	0.000	0.000	0.000
131	A	345	ASN	0	0.003	-0.004	9.775	0.010	0.010	0.000	0.000	0.000	0.000
132	A	346	HIS	0	0.047	0.038	12.669	0.064	0.064	0.000	0.000	0.000	0.000
133	A	347	LYS	1	0.976	0.985	14.141	0.122	0.122	0.000	0.000	0.000	0.000
134	A	348	GLU	-1	-0.828	-0.929	12.651	-0.563	-0.563	0.000	0.000	0.000	0.000
135	A	349	ARG	1	0.943	1.002	16.082	0.219	0.219	0.000	0.000	0.000	0.000
136	A	350	ILE	0	-0.026	-0.025	16.615	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	351	ALA	0	-0.073	-0.036	18.355	0.013	0.013	0.000	0.000	0.000	0.000
138	A	352	ASN	0	-0.024	-0.026	19.670	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	353	PHE	0	0.100	0.026	20.909	0.004	0.004	0.000	0.000	0.000	0.000
140	A	354	LYS	1	0.934	0.984	22.070	0.079	0.079	0.000	0.000	0.000	0.000
141	A	355	ILE	0	0.003	0.009	22.690	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	356	GLU	-1	-0.875	-0.908	24.825	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	357	PRO	0	0.005	-0.003	27.498	0.008	0.008	0.000	0.000	0.000	0.000
144	A	358	PRO	0	-0.033	0.001	31.074	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	359	GLY	0	0.033	0.015	33.175	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	360	LEU	0	-0.020	-0.006	35.057	0.003	0.003	0.000	0.000	0.000	0.000
147	A	361	PHE	0	-0.022	-0.016	29.480	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	362	ARG	1	0.944	0.968	33.416	0.042	0.042	0.000	0.000	0.000	0.000
149	A	363	GLY	0	0.027	0.029	32.682	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	364	ARG	1	0.830	0.898	28.804	0.084	0.084	0.000	0.000	0.000	0.000
151	A	365	GLY	0	0.083	0.045	34.450	0.002	0.002	0.000	0.000	0.000	0.000
152	A	366	ASN	0	0.004	0.003	37.035	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	367	HIS	0	-0.004	-0.002	30.634	0.004	0.004	0.000	0.000	0.000	0.000
154	A	368	PRO	0	0.091	0.053	34.891	0.000	0.000	0.000	0.000	0.000	0.000
155	A	369	LYS	1	0.831	0.909	31.101	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	370	MET	0	-0.094	-0.034	35.918	0.000	0.000	0.000	0.000	0.000	0.000
157	A	371	GLY	0	0.007	-0.012	36.916	0.003	0.003	0.000	0.000	0.000	0.000
158	A	372	MET	0	-0.030	-0.001	34.548	0.002	0.002	0.000	0.000	0.000	0.000
159	A	373	LEU	0	-0.013	0.015	35.861	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	374	LYS	1	0.858	0.933	28.614	0.032	0.032	0.000	0.000	0.000	0.000
161	A	375	ARG	1	0.819	0.891	26.447	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	376	ARG	1	0.845	0.890	30.611	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	377	ILE	0	-0.022	-0.007	24.743	0.006	0.006	0.000	0.000	0.000	0.000
164	A	378	MET	0	0.025	0.021	28.145	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	379	PRO	0	0.030	0.003	25.313	0.004	0.004	0.000	0.000	0.000	0.000
166	A	380	GLU	-1	-0.698	-0.835	24.503	0.084	0.084	0.000	0.000	0.000	0.000
167	A	381	ASP	-1	-0.861	-0.919	24.704	0.075	0.075	0.000	0.000	0.000	0.000
168	A	382	ILE	0	-0.097	-0.057	20.276	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	383	ILE	0	0.000	0.016	15.681	0.015	0.015	0.000	0.000	0.000	0.000
170	A	384	ILE	0	0.002	-0.003	15.628	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	385	ASN	0	-0.021	-0.017	8.755	0.181	0.181	0.000	0.000	0.000	0.000
172	A	386	CYS	0	-0.005	0.004	10.816	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	387	SER	0	0.013	-0.012	8.403	0.105	0.105	0.000	0.000	0.000	0.000
174	A	388	LYS	1	0.920	0.941	7.842	-1.275	-1.275	0.000	0.000	0.000	0.000
175	A	389	ASP	-1	-0.826	-0.879	11.240	0.382	0.382	0.000	0.000	0.000	0.000
176	A	390	ALA	0	-0.040	-0.001	12.675	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	391	LYS	1	0.846	0.909	14.452	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	392	VAL	0	0.012	-0.004	16.537	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	393	PRO	0	-0.011	0.025	17.387	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	394	SER	0	0.035	0.016	20.351	0.014	0.014	0.000	0.000	0.000	0.000
181	A	395	PRO	0	-0.027	-0.009	23.646	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	396	PRO	0	-0.011	-0.010	25.343	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	397	PRO	0	0.064	0.015	28.875	0.008	0.008	0.000	0.000	0.000	0.000
184	A	398	GLY	0	0.025	0.016	31.539	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	399	HIS	1	0.756	0.864	28.642	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	400	LYS	1	0.956	0.974	26.122	-0.108	-0.108	0.000	0.000	0.000	0.000
187	A	401	TRP	0	0.026	-0.005	21.225	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	402	LYS	1	0.932	0.985	21.259	-0.127	-0.127	0.000	0.000	0.000	0.000
189	A	403	GLU	-1	-0.830	-0.891	16.076	0.357	0.357	0.000	0.000	0.000	0.000
190	A	404	VAL	0	-0.011	-0.007	15.573	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	405	ARG	1	0.824	0.890	11.855	-0.363	-0.363	0.000	0.000	0.000	0.000
192	A	406	HIS	0	0.039	-0.006	10.061	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	407	ASP	-1	-0.862	-0.947	6.616	1.843	1.843	0.000	0.000	0.000	0.000
194	A	408	ASN	0	0.000	-0.014	1.997	-0.361	-2.832	8.359	-1.734	-4.155	-0.007
195	A	409	LYS	1	0.954	0.982	2.456	-9.023	-5.204	3.864	-3.332	-4.351	-0.022
196	A	410	VAL	0	-0.026	0.010	3.472	-1.290	-1.305	0.003	0.145	-0.132	0.000
197	A	411	THR	0	0.001	-0.036	6.384	-0.194	-0.194	0.000	0.000	0.000	0.000
198	A	412	TRP	0	-0.046	-0.004	8.460	0.000	0.000	0.000	0.000	0.000	0.000
199	A	413	LEU	0	0.055	0.043	11.257	0.069	0.069	0.000	0.000	0.000	0.000
200	A	414	VAL	0	0.024	0.006	13.508	0.055	0.055	0.000	0.000	0.000	0.000
201	A	415	SER	0	-0.019	-0.010	15.435	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	416	TRP	0	0.064	0.029	17.546	0.012	0.012	0.000	0.000	0.000	0.000
203	A	417	THR	0	0.010	0.022	20.721	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	418	GLU	-1	-0.861	-0.919	22.807	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	419	ASN	0	0.021	-0.015	25.517	0.002	0.002	0.000	0.000	0.000	0.000
206	A	420	ILE	0	-0.025	-0.009	28.806	0.002	0.002	0.000	0.000	0.000	0.000
207	A	421	GLN	0	-0.018	-0.019	26.984	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	422	GLY	0	0.031	0.044	25.850	0.004	0.004	0.000	0.000	0.000	0.000
209	A	423	SER	0	-0.027	-0.008	21.932	0.005	0.005	0.000	0.000	0.000	0.000
210	A	424	ILE	0	-0.013	-0.027	16.908	0.005	0.005	0.000	0.000	0.000	0.000
211	A	425	LYS	1	0.858	0.917	19.297	0.015	0.015	0.000	0.000	0.000	0.000
212	A	426	TYR	0	0.044	-0.001	14.050	0.018	0.018	0.000	0.000	0.000	0.000
213	A	427	ILE	0	-0.006	0.031	16.540	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	428	MET	0	-0.046	-0.039	13.193	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	429	LEU	0	0.059	0.033	11.903	0.029	0.029	0.000	0.000	0.000	0.000
216	A	430	ASN	0	0.024	0.002	15.580	0.006	0.006	0.000	0.000	0.000	0.000
217	A	431	PRO	0	0.009	0.006	16.569	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	432	SER	0	0.026	0.024	17.310	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	433	SER	0	-0.032	-0.018	13.163	0.009	0.009	0.000	0.000	0.000	0.000
220	A	434	ARG	1	0.841	0.916	5.681	2.009	2.009	0.000	0.000	0.000	0.000
221	A	435	ILE	0	0.020	-0.002	7.387	-0.084	-0.084	0.000	0.000	0.000	0.000
222	A	436	LYS	1	0.786	0.884	10.111	0.385	0.385	0.000	0.000	0.000	0.000
223	A	437	GLY	0	0.076	0.028	13.451	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	438	GLU	-1	-0.795	-0.864	7.977	-2.197	-2.197	0.000	0.000	0.000	0.000
225	A	439	LYS	1	0.891	0.951	8.794	1.069	1.069	0.000	0.000	0.000	0.000
226	A	440	ASP	-1	-0.784	-0.876	12.192	-0.343	-0.343	0.000	0.000	0.000	0.000
227	A	441	TRP	0	0.026	0.029	14.024	0.033	0.033	0.000	0.000	0.000	0.000
228	A	442	GLN	0	0.022	0.001	10.048	-0.107	-0.107	0.000	0.000	0.000	0.000
229	A	443	LYS	1	0.753	0.865	14.187	0.463	0.463	0.000	0.000	0.000	0.000
230	A	444	TYR	0	-0.001	-0.014	16.236	0.054	0.054	0.000	0.000	0.000	0.000
231	A	445	GLU	-1	-0.766	-0.854	16.419	-0.367	-0.367	0.000	0.000	0.000	0.000
232	A	446	THR	0	-0.041	-0.021	15.722	0.032	0.032	0.000	0.000	0.000	0.000
233	A	447	ALA	0	0.024	0.001	18.104	0.041	0.041	0.000	0.000	0.000	0.000
234	A	448	ARG	1	0.834	0.903	21.333	0.332	0.332	0.000	0.000	0.000	0.000
235	A	449	ARG	1	0.834	0.907	15.194	0.488	0.488	0.000	0.000	0.000	0.000
236	A	450	LEU	0	0.030	0.022	22.139	0.020	0.020	0.000	0.000	0.000	0.000
237	A	451	LYS	1	0.880	0.925	23.855	0.199	0.199	0.000	0.000	0.000	0.000
238	A	452	LYS	1	0.943	0.979	23.566	0.245	0.245	0.000	0.000	0.000	0.000
239	A	453	CYS	0	0.010	0.012	24.269	0.014	0.014	0.000	0.000	0.000	0.000
240	A	454	VAL	0	0.000	0.007	27.178	0.011	0.011	0.000	0.000	0.000	0.000
241	A	455	ASP	-1	-0.866	-0.913	28.923	-0.106	-0.106	0.000	0.000	0.000	0.000
242	A	456	LYS	1	0.942	0.977	26.156	0.118	0.118	0.000	0.000	0.000	0.000
243	A	457	ILE	0	-0.033	-0.037	25.270	0.009	0.009	0.000	0.000	0.000	0.000
244	A	458	ARG	1	0.827	0.881	29.853	0.129	0.129	0.000	0.000	0.000	0.000
245	A	459	ASN	0	-0.025	-0.016	32.871	0.004	0.004	0.000	0.000	0.000	0.000
246	A	460	GLN	0	0.031	0.024	29.462	0.000	0.000	0.000	0.000	0.000	0.000
247	A	461	TYR	0	0.000	-0.028	30.835	0.009	0.009	0.000	0.000	0.000	0.000
248	A	462	ARG	1	0.871	0.920	33.576	0.080	0.080	0.000	0.000	0.000	0.000
249	A	463	GLU	-1	-0.852	-0.907	36.215	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	464	ASP	-1	-0.823	-0.915	32.734	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	465	TRP	0	-0.061	-0.028	35.841	0.005	0.005	0.000	0.000	0.000	0.000
252	A	466	LYS	1	0.779	0.876	38.881	0.047	0.047	0.000	0.000	0.000	0.000
253	A	467	SER	0	0.046	0.041	37.286	0.004	0.004	0.000	0.000	0.000	0.000
254	A	468	LYS	1	0.961	0.997	40.010	0.017	0.017	0.000	0.000	0.000	0.000
255	A	469	GLU	-1	-0.715	-0.867	35.516	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	470	MET	0	0.032	0.041	37.546	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	471	LYS	1	0.957	0.954	32.009	0.006	0.006	0.000	0.000	0.000	0.000
258	A	472	VAL	0	-0.054	-0.011	33.300	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	473	ARG	1	0.814	0.878	34.218	0.023	0.023	0.000	0.000	0.000	0.000
260	A	474	GLN	0	-0.038	-0.009	34.521	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	475	ARG	1	0.855	0.910	29.353	0.044	0.044	0.000	0.000	0.000	0.000
262	A	476	ALA	0	-0.012	-0.002	31.510	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	477	VAL	0	-0.010	0.004	33.230	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	478	ALA	0	0.075	0.035	31.130	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	479	LEU	0	-0.041	-0.025	27.467	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	480	TYR	0	-0.013	-0.037	30.414	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	481	PHE	0	0.065	0.029	33.299	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	482	ILE	0	-0.051	-0.011	26.824	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	483	ASP	-1	-0.802	-0.849	29.673	-0.124	-0.124	0.000	0.000	0.000	0.000
270	A	484	LYS	1	0.868	0.937	30.589	0.064	0.064	0.000	0.000	0.000	0.000
271	A	485	LEU	0	-0.020	-0.011	33.631	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	486	ALA	0	-0.016	-0.002	29.545	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	487	LEU	0	0.008	0.023	29.828	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	488	ARG	1	0.856	0.894	25.987	0.113	0.113	0.000	0.000	0.000	0.000
275	A	489	ALA	0	0.028	0.004	24.031	0.008	0.008	0.000	0.000	0.000	0.000
276	A	490	GLY	0	0.041	0.039	26.112	0.007	0.007	0.000	0.000	0.000	0.000
277	A	491	ASN	0	-0.038	-0.011	22.134	0.007	0.007	0.000	0.000	0.000	0.000
278	A	492	GLU	-1	-0.871	-0.926	26.131	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	493	LYS	1	0.767	0.867	27.332	0.044	0.044	0.000	0.000	0.000	0.000
280	A	494	GLU	-1	-0.880	-0.940	29.397	0.022	0.022	0.000	0.000	0.000	0.000
281	A	495	GLU	-1	-0.829	-0.906	31.126	0.003	0.003	0.000	0.000	0.000	0.000
282	A	496	GLY	0	0.014	0.020	34.806	0.004	0.004	0.000	0.000	0.000	0.000
283	A	497	GLU	-1	-0.855	-0.924	31.778	0.016	0.016	0.000	0.000	0.000	0.000
284	A	498	THR	0	-0.106	-0.068	29.336	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	499	ALA	0	-0.013	-0.011	32.685	0.002	0.002	0.000	0.000	0.000	0.000
286	A	500	ASP	-1	-0.810	-0.871	33.133	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	501	THR	0	-0.050	0.000	31.162	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	502	VAL	0	0.027	0.006	31.734	0.001	0.001	0.000	0.000	0.000	0.000
289	A	503	GLY	0	-0.065	-0.056	29.498	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	504	CYS	0	-0.053	-0.019	29.616	0.008	0.008	0.000	0.000	0.000	0.000
291	A	505	CYS	0	-0.062	-0.051	27.901	0.004	0.004	0.000	0.000	0.000	0.000
292	A	506	SER	0	0.049	0.024	30.283	0.002	0.002	0.000	0.000	0.000	0.000
293	A	507	LEU	0	-0.044	-0.001	31.964	0.002	0.002	0.000	0.000	0.000	0.000
294	A	508	ARG	1	0.842	0.876	35.159	0.028	0.028	0.000	0.000	0.000	0.000
295	A	509	VAL	0	-0.021	-0.015	38.352	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	510	GLU	-1	-0.797	-0.884	40.773	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	511	HIS	0	-0.068	-0.030	37.316	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	512	ILE	0	-0.071	-0.045	38.446	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	513	ASN	0	0.058	0.043	42.366	0.005	0.005	0.000	0.000	0.000	0.000
300	A	514	LEU	0	-0.026	-0.017	43.719	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	515	HIS	0	0.016	0.002	47.213	0.003	0.003	0.000	0.000	0.000	0.000
302	A	516	PRO	0	-0.061	-0.041	49.881	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	517	GLU	-1	-0.910	-0.956	51.703	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	518	LEU	0	-0.043	-0.012	49.503	0.001	0.001	0.000	0.000	0.000	0.000
305	A	519	ASP	-1	-0.775	-0.880	51.605	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	520	GLY	0	-0.024	0.001	53.316	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	521	GLN	0	-0.130	-0.086	49.094	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	522	GLU	-1	-0.797	-0.890	50.483	-0.034	-0.034	0.000	0.000	0.000	0.000
309	A	523	TYR	0	-0.115	-0.082	46.883	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	524	VAL	0	0.006	0.003	45.954	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	525	VAL	0	-0.013	-0.009	40.793	0.003	0.003	0.000	0.000	0.000	0.000
312	A	526	GLU	-1	-0.815	-0.879	43.453	-0.042	-0.042	0.000	0.000	0.000	0.000
313	A	527	PHE	0	-0.036	-0.021	36.769	0.001	0.001	0.000	0.000	0.000	0.000
314	A	528	ASP	-1	-0.764	-0.885	41.028	-0.045	-0.045	0.000	0.000	0.000	0.000
315	A	529	PHE	0	0.016	0.022	33.609	0.001	0.001	0.000	0.000	0.000	0.000
316	A	530	LEU	0	-0.021	0.002	36.388	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	531	GLY	0	0.078	0.052	32.750	0.001	0.001	0.000	0.000	0.000	0.000
318	A	532	LYS	1	0.833	0.886	24.527	0.148	0.148	0.000	0.000	0.000	0.000
319	A	533	ASP	-1	-0.846	-0.924	29.353	-0.096	-0.096	0.000	0.000	0.000	0.000
320	A	534	SER	0	0.020	0.001	31.818	0.003	0.003	0.000	0.000	0.000	0.000
321	A	535	ILE	0	-0.027	0.008	32.697	0.003	0.003	0.000	0.000	0.000	0.000
322	A	536	ARG	1	0.867	0.916	35.712	0.042	0.042	0.000	0.000	0.000	0.000
323	A	537	TYR	0	-0.055	-0.014	35.405	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	538	TYR	0	-0.023	-0.032	37.911	0.001	0.001	0.000	0.000	0.000	0.000
325	A	539	ASN	0	-0.048	-0.046	38.442	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	540	LYS	1	0.974	1.013	41.835	0.048	0.048	0.000	0.000	0.000	0.000
327	A	541	VAL	0	-0.032	-0.030	39.437	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	542	PRO	0	0.076	0.047	42.723	0.002	0.002	0.000	0.000	0.000	0.000
329	A	543	VAL	0	-0.069	-0.021	40.475	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	544	GLU	-1	-0.729	-0.825	40.335	-0.064	-0.064	0.000	0.000	0.000	0.000
331	A	545	LYS	1	0.988	0.994	43.415	0.034	0.034	0.000	0.000	0.000	0.000
332	A	546	ARG	1	0.949	0.962	42.958	0.038	0.038	0.000	0.000	0.000	0.000
333	A	547	VAL	0	0.000	0.006	39.067	0.002	0.002	0.000	0.000	0.000	0.000
334	A	548	PHE	0	0.033	0.015	41.569	0.002	0.002	0.000	0.000	0.000	0.000
335	A	549	LYS	1	0.916	0.937	44.338	0.031	0.031	0.000	0.000	0.000	0.000
336	A	550	ASN	0	-0.021	0.019	40.258	0.005	0.005	0.000	0.000	0.000	0.000
337	A	551	LEU	0	0.002	0.007	38.937	0.002	0.002	0.000	0.000	0.000	0.000
338	A	552	GLN	0	0.087	0.040	42.454	0.000	0.000	0.000	0.000	0.000	0.000
339	A	553	LEU	0	-0.038	-0.011	42.900	0.002	0.002	0.000	0.000	0.000	0.000
340	A	554	PHE	0	-0.040	-0.058	37.703	0.001	0.001	0.000	0.000	0.000	0.000
341	A	555	MET	0	0.008	0.008	41.993	0.000	0.000	0.000	0.000	0.000	0.000
342	A	556	GLU	-1	-0.927	-0.943	44.373	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	557	ASN	0	-0.081	-0.050	46.365	0.003	0.003	0.000	0.000	0.000	0.000
344	A	558	LYS	1	0.726	0.883	39.522	0.021	0.021	0.000	0.000	0.000	0.000
345	A	559	GLN	0	0.001	-0.002	44.818	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	560	PRO	0	0.039	0.004	43.916	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	561	GLU	-1	-0.932	-0.967	41.901	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	562	ASP	-1	-0.827	-0.891	40.145	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	563	ASP	-1	-0.902	-0.947	35.442	-0.021	-0.021	0.000	0.000	0.000	0.000
350	A	564	LEU	0	-0.010	-0.006	36.882	0.001	0.001	0.000	0.000	0.000	0.000
351	A	565	PHE	0	-0.078	-0.067	33.455	0.000	0.000	0.000	0.000	0.000	0.000
352	A	566	ASP	-1	-0.679	-0.805	34.045	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	567	ARG	1	0.818	0.897	34.288	0.008	0.008	0.000	0.000	0.000	0.000
354	A	568	LEU	0	-0.085	-0.046	28.799	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	569	ASN	0	0.117	0.065	26.156	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	570	THR	0	0.032	-0.025	23.269	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	571	GLY	0	0.010	0.035	21.908	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	572	ILE	0	0.015	0.000	22.940	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	573	LEU	0	0.016	0.006	24.930	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	574	ASN	0	0.008	-0.031	19.964	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	575	LYS	1	0.856	0.949	19.918	0.027	0.027	0.000	0.000	0.000	0.000
362	A	576	HIS	0	0.056	0.009	21.831	0.000	0.000	0.000	0.000	0.000	0.000
363	A	577	LEU	0	-0.022	-0.017	22.106	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	578	GLN	0	-0.023	-0.020	14.970	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	579	ASP	-1	-0.882	-0.919	20.024	-0.050	-0.050	0.000	0.000	0.000	0.000
366	A	580	LEU	0	-0.139	-0.051	22.559	0.000	0.000	0.000	0.000	0.000	0.000
367	A	581	MET	0	-0.043	-0.032	19.447	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	582	GLU	-1	-0.787	-0.882	14.356	-0.255	-0.255	0.000	0.000	0.000	0.000
369	A	583	GLY	0	-0.031	-0.016	15.122	-0.043	-0.043	0.000	0.000	0.000	0.000
370	A	584	LEU	0	-0.095	-0.035	15.983	-0.022	-0.022	0.000	0.000	0.000	0.000
371	A	585	THR	0	0.020	-0.005	17.103	0.023	0.023	0.000	0.000	0.000	0.000
372	A	586	ALA	0	0.086	0.026	20.016	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	587	LYS	1	0.920	0.960	15.933	0.349	0.349	0.000	0.000	0.000	0.000
374	A	588	VAL	0	-0.030	-0.003	18.899	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	589	PHE	0	0.112	0.040	21.629	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	590	ARG	1	0.832	0.903	24.712	0.152	0.152	0.000	0.000	0.000	0.000
377	A	591	THR	0	-0.043	-0.022	21.197	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	592	TYR	0	0.032	0.016	24.067	0.004	0.004	0.000	0.000	0.000	0.000
379	A	593	ASN	0	0.012	-0.001	25.639	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	594	ALA	0	-0.012	0.006	27.221	0.008	0.008	0.000	0.000	0.000	0.000
381	A	595	SER	0	-0.013	-0.026	25.511	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	596	ILE	0	0.008	0.004	27.848	0.004	0.004	0.000	0.000	0.000	0.000
383	A	597	THR	0	0.026	0.014	30.296	0.009	0.009	0.000	0.000	0.000	0.000
384	A	598	LEU	0	0.027	0.024	30.065	0.006	0.006	0.000	0.000	0.000	0.000
385	A	599	GLN	0	0.010	0.011	29.802	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	600	GLN	0	-0.032	-0.014	32.646	0.002	0.002	0.000	0.000	0.000	0.000
387	A	601	GLN	0	-0.022	-0.029	35.702	0.009	0.009	0.000	0.000	0.000	0.000
388	A	602	LEU	0	-0.023	-0.005	33.220	0.004	0.004	0.000	0.000	0.000	0.000
389	A	603	LYS	1	0.907	0.981	37.047	0.116	0.116	0.000	0.000	0.000	0.000
390	A	604	GLU	-1	-0.904	-0.958	38.642	-0.091	-0.091	0.000	0.000	0.000	0.000
391	A	605	LEU	0	0.020	0.016	40.311	0.005	0.005	0.000	0.000	0.000	0.000
392	A	606	THR	0	-0.090	-0.041	39.362	0.002	0.002	0.000	0.000	0.000	0.000
393	A	607	ALA	0	0.060	0.039	41.947	0.002	0.002	0.000	0.000	0.000	0.000
394	A	608	PRO	0	-0.051	-0.044	44.323	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	609	ASP	-1	-0.875	-0.920	45.354	-0.078	-0.078	0.000	0.000	0.000	0.000
396	A	610	GLU	-1	-0.845	-0.933	44.733	-0.086	-0.086	0.000	0.000	0.000	0.000
397	A	611	ASN	0	0.033	0.017	46.702	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	612	ILE	0	0.061	0.005	41.126	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	613	PRO	0	0.005	-0.009	42.466	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	614	ALA	0	0.050	0.027	43.682	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	615	LYS	1	0.930	1.025	41.169	0.100	0.100	0.000	0.000	0.000	0.000
402	A	616	ILE	0	-0.019	-0.008	38.645	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	617	LEU	0	-0.016	-0.003	39.902	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	618	SER	0	-0.011	-0.007	41.329	0.000	0.000	0.000	0.000	0.000	0.000
405	A	619	TYR	0	-0.032	-0.018	31.268	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	620	ASN	0	-0.011	-0.030	37.015	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	621	ARG	1	0.892	0.928	38.763	0.087	0.087	0.000	0.000	0.000	0.000
408	A	622	ALA	0	0.032	0.025	36.604	0.000	0.000	0.000	0.000	0.000	0.000
409	A	623	ASN	0	-0.104	-0.064	32.891	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	624	ARG	1	0.860	0.931	35.473	0.106	0.106	0.000	0.000	0.000	0.000
411	A	625	ALA	0	0.030	0.018	36.989	0.000	0.000	0.000	0.000	0.000	0.000
412	A	626	VAL	0	-0.062	-0.002	31.037	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	720	LYS	1	0.947	0.968	25.898	0.176	0.176	0.000	0.000	0.000	0.000
414	A	721	LEU	0	0.000	-0.014	25.516	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	722	ASN	0	-0.066	-0.049	21.711	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	723	PTR	-2	-1.648	-1.776	22.374	-0.354	-0.354	0.000	0.000	0.000	0.000
417	A	724	LEU	0	0.067	0.045	24.604	0.003	0.003	0.000	0.000	0.000	0.000
418	A	725	ASP	-1	-0.710	-0.834	23.126	-0.348	-0.348	0.000	0.000	0.000	0.000
419	A	726	PRO	0	0.003	0.009	22.479	0.017	0.017	0.000	0.000	0.000	0.000
420	A	727	ARG	1	0.833	0.892	20.176	0.390	0.390	0.000	0.000	0.000	0.000
421	A	728	ILE	0	-0.017	0.013	25.750	0.014	0.014	0.000	0.000	0.000	0.000
422	A	729	THR	0	-0.020	0.007	28.669	0.019	0.019	0.000	0.000	0.000	0.000
423	A	730	VAL	0	-0.049	-0.020	26.159	0.012	0.012	0.000	0.000	0.000	0.000
424	A	731	ALA	0	0.004	0.010	29.371	0.009	0.009	0.000	0.000	0.000	0.000
425	A	732	TRP	0	-0.001	-0.032	31.180	0.009	0.009	0.000	0.000	0.000	0.000
426	A	733	CYS	0	-0.036	-0.023	32.624	0.009	0.009	0.000	0.000	0.000	0.000
427	A	734	LYS	1	0.888	0.960	28.114	0.219	0.219	0.000	0.000	0.000	0.000
428	A	735	LYS	1	0.815	0.901	34.535	0.147	0.147	0.000	0.000	0.000	0.000
429	A	736	TRP	0	-0.027	-0.029	36.883	0.010	0.010	0.000	0.000	0.000	0.000
430	A	737	GLY	0	0.018	0.016	37.839	0.006	0.006	0.000	0.000	0.000	0.000
431	A	738	VAL	0	-0.078	-0.023	37.096	0.005	0.005	0.000	0.000	0.000	0.000
432	A	739	PRO	0	0.045	0.028	35.470	-0.009	-0.009	0.000	0.000	0.000	0.000
433	A	740	ILE	0	0.142	0.051	29.121	0.000	0.000	0.000	0.000	0.000	0.000
434	A	741	GLU	-1	-0.914	-0.964	31.685	-0.161	-0.161	0.000	0.000	0.000	0.000
435	A	742	LYS	1	0.810	0.900	33.667	0.120	0.120	0.000	0.000	0.000	0.000
436	A	743	ILE	0	0.009	0.016	32.328	0.006	0.006	0.000	0.000	0.000	0.000
437	A	744	TYR	0	0.004	0.017	27.254	-0.009	-0.009	0.000	0.000	0.000	0.000
438	A	745	ASN	0	0.045	0.018	29.499	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	746	LYS	1	0.950	0.941	26.936	0.156	0.156	0.000	0.000	0.000	0.000
440	A	747	THR	0	0.050	0.014	24.935	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	748	GLN	0	-0.011	0.016	24.737	-0.026	-0.026	0.000	0.000	0.000	0.000
442	A	749	ARG	1	0.925	0.967	24.818	0.145	0.145	0.000	0.000	0.000	0.000
443	A	750	GLU	-1	-0.872	-0.919	22.723	-0.229	-0.229	0.000	0.000	0.000	0.000
444	A	751	LYS	1	0.751	0.863	19.913	0.324	0.324	0.000	0.000	0.000	0.000
445	A	752	PHE	0	-0.047	-0.050	20.249	-0.038	-0.038	0.000	0.000	0.000	0.000
446	A	753	ALA	0	0.065	0.042	20.447	0.003	0.003	0.000	0.000	0.000	0.000
447	A	754	TRP	0	0.050	0.010	17.935	0.002	0.002	0.000	0.000	0.000	0.000
448	A	755	ALA	0	-0.003	-0.002	19.965	0.001	0.001	0.000	0.000	0.000	0.000
449	A	756	ILE	0	-0.071	-0.057	22.662	0.022	0.022	0.000	0.000	0.000	0.000
450	A	757	ASP	-1	-0.929	-0.964	22.126	-0.266	-0.266	0.000	0.000	0.000	0.000
451	A	758	MET	0	-0.041	0.016	18.751	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	759	ALA	0	-0.041	-0.026	22.998	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	760	ASP	-1	-0.742	-0.865	26.063	-0.175	-0.175	0.000	0.000	0.000	0.000
454	A	761	GLU	-1	-0.883	-0.925	29.744	-0.143	-0.143	0.000	0.000	0.000	0.000
455	A	762	ASP	-1	-0.828	-0.919	30.002	-0.189	-0.189	0.000	0.000	0.000	0.000
456	A	763	TYR	0	-0.159	-0.098	23.835	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	764	GLU	-1	-0.738	-0.840	28.349	-0.171	-0.171	0.000	0.000	0.000	0.000
458	A	765	PHE	0	-0.118	-0.099	23.306	-0.024	-0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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