FMO DATABASE

FMODB ID: R84R8

Calculation Name: 1A36-A-Xray372

Preferred Name: DNA topoisomerase I

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1A36

Chain ID: A

ChEMBL ID: CHEMBL1781

UniProt ID: P11387

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	544
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11112637.701626
FMO2-HF: Nuclear repulsion	10886499.440245
FMO2-HF: Total energy	-226138.261381
FMO2-MP2: Total energy	-226792.697275

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.
-10.023	-0.966	6.067	-5.969	-9.157	-0.035

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 : -0.022 / q_NPA : -0.021

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	0.028	0.025	2.896	-2.816	0.309	0.089	-1.462	-1.753	-0.001
4	A	218	LYS	1	0.906	0.939	2.788	-0.883	0.717	0.452	-0.830	-1.221	-0.010
5	A	219	PHE	0	0.056	0.032	5.246	0.134	0.172	-0.001	-0.001	-0.037	0.000
6	A	220	LEU	0	-0.038	-0.025	8.634	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	221	GLU	-1	-0.774	-0.862	10.480	0.037	0.037	0.000	0.000	0.000	0.000
8	A	222	HIS	0	-0.038	-0.042	14.096	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	223	LYS	1	0.876	0.935	17.151	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	224	GLY	0	0.040	0.029	19.249	0.001	0.001	0.000	0.000	0.000	0.000
11	A	225	PRO	0	-0.072	-0.029	20.574	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	226	VAL	0	0.020	0.004	22.511	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	227	PHE	0	0.029	-0.001	24.546	0.009	0.009	0.000	0.000	0.000	0.000
14	A	228	ALA	0	0.004	0.008	28.069	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	229	PRO	0	0.048	0.029	30.923	0.000	0.000	0.000	0.000	0.000	0.000
16	A	230	PRO	0	0.024	0.002	34.223	0.005	0.005	0.000	0.000	0.000	0.000
17	A	231	TYR	0	-0.058	-0.041	36.787	0.000	0.000	0.000	0.000	0.000	0.000
18	A	232	GLU	-1	-0.944	-0.966	39.495	0.055	0.055	0.000	0.000	0.000	0.000
19	A	233	PRO	0	-0.051	-0.039	42.618	0.001	0.001	0.000	0.000	0.000	0.000
20	A	234	LEU	0	-0.016	-0.005	45.749	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	235	PRO	0	0.018	0.010	48.279	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	236	GLU	-1	-0.831	-0.912	51.268	0.043	0.043	0.000	0.000	0.000	0.000
23	A	237	ASN	0	-0.022	0.001	54.372	0.000	0.000	0.000	0.000	0.000	0.000
24	A	238	VAL	0	-0.054	-0.020	50.709	0.000	0.000	0.000	0.000	0.000	0.000
25	A	239	LYS	1	0.812	0.892	53.387	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	240	PHE	0	0.013	-0.003	50.682	0.002	0.002	0.000	0.000	0.000	0.000
27	A	241	TYR	0	0.026	-0.003	52.991	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	242	TYR	0	0.030	0.005	53.854	0.003	0.003	0.000	0.000	0.000	0.000
29	A	243	ASP	-1	-0.829	-0.906	56.109	0.041	0.041	0.000	0.000	0.000	0.000
30	A	244	GLY	0	0.024	0.019	59.008	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	245	LYS	1	0.834	0.915	59.581	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	246	VAL	0	0.014	0.002	57.593	0.002	0.002	0.000	0.000	0.000	0.000
33	A	247	MET	0	-0.020	0.001	52.473	0.000	0.000	0.000	0.000	0.000	0.000
34	A	248	LYS	1	0.907	0.948	49.610	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	249	LEU	0	-0.017	-0.001	47.592	0.001	0.001	0.000	0.000	0.000	0.000
36	A	250	SER	0	0.002	-0.029	46.538	0.000	0.000	0.000	0.000	0.000	0.000
37	A	251	PRO	0	0.035	0.001	43.272	0.002	0.002	0.000	0.000	0.000	0.000
38	A	252	LYS	1	0.838	0.909	37.429	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	253	ALA	0	0.049	0.027	41.832	0.004	0.004	0.000	0.000	0.000	0.000
40	A	254	GLU	-1	-0.750	-0.845	44.481	0.058	0.058	0.000	0.000	0.000	0.000
41	A	255	GLU	-1	-0.790	-0.874	37.618	0.094	0.094	0.000	0.000	0.000	0.000
42	A	256	VAL	0	-0.009	0.007	38.921	0.002	0.002	0.000	0.000	0.000	0.000
43	A	257	ALA	0	0.034	0.024	41.175	0.001	0.001	0.000	0.000	0.000	0.000
44	A	258	THR	0	-0.071	-0.050	41.607	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	259	PHE	0	-0.014	-0.011	37.042	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	260	PHE	0	0.042	0.020	40.955	0.000	0.000	0.000	0.000	0.000	0.000
47	A	261	ALA	0	0.048	0.026	43.684	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	262	LYS	1	0.810	0.912	40.051	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	263	MET	0	-0.081	-0.040	39.562	0.005	0.005	0.000	0.000	0.000	0.000
50	A	264	LEU	0	0.024	0.019	43.511	0.000	0.000	0.000	0.000	0.000	0.000
51	A	265	ASP	-1	-0.860	-0.895	46.466	0.053	0.053	0.000	0.000	0.000	0.000
52	A	266	HIS	0	0.016	0.016	40.375	0.004	0.004	0.000	0.000	0.000	0.000
53	A	267	GLU	-1	-0.779	-0.903	43.941	0.073	0.073	0.000	0.000	0.000	0.000
54	A	268	TYR	0	-0.062	-0.053	36.822	0.000	0.000	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.018	0.006	42.892	0.000	0.000	0.000	0.000	0.000	0.000
56	A	270	THR	0	-0.009	-0.024	45.538	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	271	LYS	1	0.921	0.974	40.570	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	272	GLU	-1	-0.777	-0.901	45.049	0.073	0.073	0.000	0.000	0.000	0.000
59	A	273	ILE	0	-0.005	0.011	40.214	0.000	0.000	0.000	0.000	0.000	0.000
60	A	274	PHE	0	0.001	0.011	38.399	0.004	0.004	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.911	0.955	41.910	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	276	LYS	1	0.927	0.955	44.311	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	277	ASN	0	0.001	0.007	39.191	0.003	0.003	0.000	0.000	0.000	0.000
64	A	278	PHE	0	0.047	0.021	40.769	0.002	0.002	0.000	0.000	0.000	0.000
65	A	279	PHE	0	-0.022	0.000	41.727	0.001	0.001	0.000	0.000	0.000	0.000
66	A	280	LYS	1	0.797	0.897	38.636	-0.113	-0.113	0.000	0.000	0.000	0.000
67	A	281	ASP	-1	-0.748	-0.883	37.939	0.120	0.120	0.000	0.000	0.000	0.000
68	A	282	TRP	0	-0.005	-0.022	40.484	0.000	0.000	0.000	0.000	0.000	0.000
69	A	283	ARG	1	0.876	0.891	42.662	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	284	LYS	1	0.816	0.906	37.516	-0.118	-0.118	0.000	0.000	0.000	0.000
71	A	285	GLU	-1	-0.848	-0.907	38.149	0.104	0.104	0.000	0.000	0.000	0.000
72	A	286	MET	0	-0.055	0.020	42.159	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	287	THR	0	0.018	-0.020	46.010	0.001	0.001	0.000	0.000	0.000	0.000
74	A	288	ASN	0	0.035	-0.011	47.965	0.003	0.003	0.000	0.000	0.000	0.000
75	A	289	GLU	-1	-0.784	-0.864	50.362	0.049	0.049	0.000	0.000	0.000	0.000
76	A	290	GLU	-1	-0.743	-0.822	48.432	0.064	0.064	0.000	0.000	0.000	0.000
77	A	291	LYS	1	0.805	0.898	45.261	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	292	ASN	0	-0.031	-0.009	50.601	0.002	0.002	0.000	0.000	0.000	0.000
79	A	293	ILE	0	-0.004	0.010	54.256	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	294	ILE	0	0.044	0.008	49.981	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	295	THR	0	0.000	0.007	51.253	0.004	0.004	0.000	0.000	0.000	0.000
82	A	296	ASN	0	-0.018	-0.029	51.471	0.002	0.002	0.000	0.000	0.000	0.000
83	A	297	LEU	0	0.036	0.008	46.934	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	298	SER	0	-0.018	-0.022	50.550	0.000	0.000	0.000	0.000	0.000	0.000
85	A	299	LYS	1	0.920	0.980	53.718	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	300	CYS	0	-0.076	-0.006	51.099	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	301	ASP	-1	-0.802	-0.875	53.097	0.048	0.048	0.000	0.000	0.000	0.000
88	A	302	PHE	0	0.031	-0.006	47.398	0.000	0.000	0.000	0.000	0.000	0.000
89	A	303	THR	0	-0.031	-0.039	50.588	0.000	0.000	0.000	0.000	0.000	0.000
90	A	304	GLN	0	0.074	0.047	52.567	0.000	0.000	0.000	0.000	0.000	0.000
91	A	305	MET	0	0.023	0.023	46.958	0.000	0.000	0.000	0.000	0.000	0.000
92	A	306	SER	0	-0.036	-0.015	47.677	0.000	0.000	0.000	0.000	0.000	0.000
93	A	307	GLN	0	-0.004	-0.016	48.812	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	308	TYR	0	0.060	0.040	46.745	0.000	0.000	0.000	0.000	0.000	0.000
95	A	309	PHE	0	0.062	0.006	44.300	0.000	0.000	0.000	0.000	0.000	0.000
96	A	310	LYS	1	0.819	0.904	45.954	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	311	ALA	0	0.042	0.026	48.041	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	312	GLN	0	0.016	0.003	45.770	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	313	THR	0	-0.083	-0.051	43.370	0.001	0.001	0.000	0.000	0.000	0.000
100	A	314	GLU	-1	-0.770	-0.854	45.589	0.036	0.036	0.000	0.000	0.000	0.000
101	A	315	ALA	0	0.027	0.012	48.395	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	316	ARG	1	0.919	0.942	41.717	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	317	LYS	1	0.752	0.875	45.345	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	318	GLN	0	-0.016	-0.035	46.250	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	319	MET	0	-0.021	0.026	46.433	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	320	SER	0	0.068	0.020	48.376	0.000	0.000	0.000	0.000	0.000	0.000
107	A	321	LYS	1	0.864	0.904	46.435	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	322	GLU	-1	-0.777	-0.877	45.257	0.017	0.017	0.000	0.000	0.000	0.000
109	A	323	GLU	-1	-0.775	-0.872	43.055	0.035	0.035	0.000	0.000	0.000	0.000
110	A	324	LYS	1	0.848	0.921	42.147	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	325	LEU	0	-0.024	-0.007	40.239	0.002	0.002	0.000	0.000	0.000	0.000
112	A	326	LYS	1	0.870	0.934	39.713	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	327	ILE	0	0.020	0.006	38.288	0.002	0.002	0.000	0.000	0.000	0.000
114	A	328	LYS	1	0.909	0.966	35.627	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	329	GLU	-1	-0.833	-0.908	34.903	0.015	0.015	0.000	0.000	0.000	0.000
116	A	330	GLU	-1	-0.848	-0.915	34.531	0.040	0.040	0.000	0.000	0.000	0.000
117	A	331	ASN	0	-0.048	-0.051	32.152	0.010	0.010	0.000	0.000	0.000	0.000
118	A	332	GLU	-1	-0.821	-0.880	30.545	0.016	0.016	0.000	0.000	0.000	0.000
119	A	333	LYS	1	0.812	0.880	29.788	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	334	LEU	0	0.042	0.024	28.358	0.002	0.002	0.000	0.000	0.000	0.000
121	A	335	LEU	0	-0.056	-0.032	25.155	0.008	0.008	0.000	0.000	0.000	0.000
122	A	336	LYS	1	0.838	0.894	25.004	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	337	GLU	-1	-0.858	-0.892	25.012	0.041	0.041	0.000	0.000	0.000	0.000
124	A	338	TYR	0	0.005	-0.023	22.877	0.004	0.004	0.000	0.000	0.000	0.000
125	A	339	GLY	0	-0.010	0.007	22.040	0.018	0.018	0.000	0.000	0.000	0.000
126	A	340	PHE	0	-0.061	-0.042	19.402	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	341	CYS	0	-0.054	-0.012	14.870	0.019	0.019	0.000	0.000	0.000	0.000
128	A	342	ILE	0	0.045	0.020	13.297	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	343	MET	0	-0.022	-0.007	8.702	0.020	0.020	0.000	0.000	0.000	0.000
130	A	344	ASP	-1	-0.809	-0.912	6.430	-0.992	-0.992	0.000	0.000	0.000	0.000
131	A	345	ASN	0	-0.004	0.005	9.726	0.094	0.094	0.000	0.000	0.000	0.000
132	A	346	HIS	0	0.046	0.028	12.927	0.057	0.057	0.000	0.000	0.000	0.000
133	A	347	LYS	1	0.948	0.983	14.368	0.056	0.056	0.000	0.000	0.000	0.000
134	A	348	GLU	-1	-0.727	-0.854	12.854	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	349	ARG	1	0.876	0.944	16.166	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	350	ILE	0	-0.012	-0.005	17.142	0.025	0.025	0.000	0.000	0.000	0.000
137	A	351	ALA	0	-0.066	-0.038	18.292	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	352	ASN	0	-0.020	-0.035	18.941	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	353	PHE	0	0.050	0.024	21.151	0.014	0.014	0.000	0.000	0.000	0.000
140	A	354	LYS	1	0.896	0.974	22.013	-0.095	-0.095	0.000	0.000	0.000	0.000
141	A	355	ILE	0	0.018	0.012	23.224	0.014	0.014	0.000	0.000	0.000	0.000
142	A	356	GLU	-1	-0.867	-0.927	24.720	0.210	0.210	0.000	0.000	0.000	0.000
143	A	357	PRO	0	-0.010	-0.007	27.396	0.001	0.001	0.000	0.000	0.000	0.000
144	A	358	PRO	0	-0.002	0.015	31.042	0.008	0.008	0.000	0.000	0.000	0.000
145	A	359	GLY	0	0.016	0.003	33.318	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	360	LEU	0	-0.020	0.001	35.321	0.003	0.003	0.000	0.000	0.000	0.000
147	A	361	PHE	0	-0.001	-0.001	29.225	0.000	0.000	0.000	0.000	0.000	0.000
148	A	362	ARG	1	0.893	0.951	34.035	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	363	GLY	0	0.011	0.010	33.074	0.005	0.005	0.000	0.000	0.000	0.000
150	A	364	ARG	1	0.832	0.906	30.223	-0.148	-0.148	0.000	0.000	0.000	0.000
151	A	365	GLY	0	0.079	0.036	34.617	0.002	0.002	0.000	0.000	0.000	0.000
152	A	366	ASN	0	0.002	-0.003	37.720	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	367	HIS	0	-0.010	-0.011	30.994	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	368	PRO	0	0.076	0.051	35.159	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	369	LYS	1	0.799	0.882	31.576	-0.179	-0.179	0.000	0.000	0.000	0.000
156	A	370	MET	0	-0.061	-0.027	35.794	0.001	0.001	0.000	0.000	0.000	0.000
157	A	371	GLY	0	-0.011	-0.023	37.083	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	372	MET	0	-0.041	-0.005	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	373	LEU	0	0.013	0.014	35.419	0.003	0.003	0.000	0.000	0.000	0.000
160	A	374	LYS	1	0.830	0.920	28.271	-0.163	-0.163	0.000	0.000	0.000	0.000
161	A	375	ARG	1	0.803	0.871	25.985	-0.210	-0.210	0.000	0.000	0.000	0.000
162	A	376	ARG	1	0.772	0.847	30.851	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	377	ILE	0	0.011	0.010	24.937	0.001	0.001	0.000	0.000	0.000	0.000
164	A	378	MET	0	0.008	0.008	27.408	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	379	PRO	0	0.012	-0.001	25.044	0.018	0.018	0.000	0.000	0.000	0.000
166	A	380	GLU	-1	-0.712	-0.832	24.367	0.149	0.149	0.000	0.000	0.000	0.000
167	A	381	ASP	-1	-0.848	-0.916	24.936	0.221	0.221	0.000	0.000	0.000	0.000
168	A	382	ILE	0	-0.084	-0.028	20.240	0.029	0.029	0.000	0.000	0.000	0.000
169	A	383	ILE	0	0.004	0.012	15.603	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	384	ILE	0	0.006	-0.006	16.055	0.031	0.031	0.000	0.000	0.000	0.000
171	A	385	ASN	0	-0.028	-0.022	8.702	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	386	CYS	0	-0.013	0.005	11.571	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	387	SER	0	0.011	-0.008	8.885	0.073	0.073	0.000	0.000	0.000	0.000
174	A	388	LYS	1	0.933	0.954	10.044	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	389	ASP	-1	-0.798	-0.873	11.740	-0.155	-0.155	0.000	0.000	0.000	0.000
176	A	390	ALA	0	-0.030	0.005	13.178	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	391	LYS	1	0.870	0.914	14.904	0.012	0.012	0.000	0.000	0.000	0.000
178	A	392	VAL	0	0.010	-0.005	16.820	0.015	0.015	0.000	0.000	0.000	0.000
179	A	393	PRO	0	-0.029	0.006	17.932	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	394	SER	0	0.025	0.010	20.893	0.009	0.009	0.000	0.000	0.000	0.000
181	A	395	PRO	0	-0.022	-0.003	24.333	0.004	0.004	0.000	0.000	0.000	0.000
182	A	396	PRO	0	0.000	-0.013	25.991	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	397	PRO	0	0.049	0.013	29.411	0.002	0.002	0.000	0.000	0.000	0.000
184	A	398	GLY	0	0.024	0.017	32.525	0.002	0.002	0.000	0.000	0.000	0.000
185	A	399	HIS	1	0.784	0.877	28.886	-0.103	-0.103	0.000	0.000	0.000	0.000
186	A	400	LYS	1	0.955	0.971	26.394	-0.109	-0.109	0.000	0.000	0.000	0.000
187	A	401	TRP	0	0.021	-0.013	21.278	0.011	0.011	0.000	0.000	0.000	0.000
188	A	402	LYS	1	0.809	0.922	21.558	-0.268	-0.268	0.000	0.000	0.000	0.000
189	A	403	GLU	-1	-0.795	-0.868	16.189	0.453	0.453	0.000	0.000	0.000	0.000
190	A	404	VAL	0	-0.013	-0.007	16.316	0.005	0.005	0.000	0.000	0.000	0.000
191	A	405	ARG	1	0.797	0.876	11.974	-0.622	-0.622	0.000	0.000	0.000	0.000
192	A	406	HIS	0	0.017	-0.019	10.327	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	407	ASP	-1	-0.804	-0.895	6.538	2.642	2.642	0.000	0.000	0.000	0.000
194	A	408	ASN	0	0.025	0.022	2.389	-0.964	0.325	2.168	-0.962	-2.495	-0.008
195	A	409	LYS	1	0.883	0.915	2.432	-4.886	-1.902	3.355	-2.806	-3.533	-0.016
196	A	410	VAL	0	-0.019	0.014	3.581	-0.084	-0.063	0.004	0.092	-0.118	0.000
197	A	411	THR	0	-0.008	-0.031	6.300	-0.222	-0.222	0.000	0.000	0.000	0.000
198	A	412	TRP	0	-0.052	-0.018	8.717	-0.251	-0.251	0.000	0.000	0.000	0.000
199	A	413	LEU	0	0.037	0.028	11.028	0.044	0.044	0.000	0.000	0.000	0.000
200	A	414	VAL	0	0.022	0.003	13.632	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	415	SER	0	-0.005	-0.008	15.394	0.037	0.037	0.000	0.000	0.000	0.000
202	A	416	TRP	0	0.040	0.021	17.461	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	417	THR	0	0.081	0.057	20.798	0.025	0.025	0.000	0.000	0.000	0.000
204	A	418	GLU	-1	-0.790	-0.868	22.926	0.204	0.204	0.000	0.000	0.000	0.000
205	A	419	ASN	0	-0.020	-0.016	25.554	0.009	0.009	0.000	0.000	0.000	0.000
206	A	420	ILE	0	-0.057	-0.026	28.824	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	421	GLN	0	0.019	-0.030	26.564	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	422	GLY	0	0.032	0.041	26.218	0.011	0.011	0.000	0.000	0.000	0.000
209	A	423	SER	0	-0.064	-0.045	22.334	0.031	0.031	0.000	0.000	0.000	0.000
210	A	424	ILE	0	0.013	-0.003	16.807	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	425	LYS	1	0.827	0.922	19.236	-0.242	-0.242	0.000	0.000	0.000	0.000
212	A	426	TYR	0	0.045	0.005	14.144	0.043	0.043	0.000	0.000	0.000	0.000
213	A	427	ILE	0	-0.019	0.014	16.318	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	428	MET	0	-0.022	-0.014	12.562	0.050	0.050	0.000	0.000	0.000	0.000
215	A	429	LEU	0	0.072	0.038	12.009	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	430	ASN	0	0.033	0.032	15.465	0.029	0.029	0.000	0.000	0.000	0.000
217	A	431	PRO	0	-0.032	-0.040	17.072	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	432	SER	0	0.003	-0.008	18.130	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	433	SER	0	-0.022	-0.017	14.077	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	434	ARG	1	0.846	0.891	5.894	1.009	1.009	0.000	0.000	0.000	0.000
221	A	435	ILE	0	0.001	-0.006	7.310	0.032	0.032	0.000	0.000	0.000	0.000
222	A	436	LYS	1	0.783	0.901	10.770	-0.215	-0.215	0.000	0.000	0.000	0.000
223	A	437	GLY	0	0.081	0.034	14.244	0.018	0.018	0.000	0.000	0.000	0.000
224	A	438	GLU	-1	-0.790	-0.851	8.768	-0.684	-0.684	0.000	0.000	0.000	0.000
225	A	439	LYS	1	0.991	0.989	10.371	-0.687	-0.687	0.000	0.000	0.000	0.000
226	A	440	ASP	-1	-0.820	-0.900	12.768	0.139	0.139	0.000	0.000	0.000	0.000
227	A	441	TRP	0	0.019	0.020	13.375	0.006	0.006	0.000	0.000	0.000	0.000
228	A	442	GLN	0	0.047	0.022	9.552	0.104	0.104	0.000	0.000	0.000	0.000
229	A	443	LYS	1	0.715	0.851	14.838	-0.091	-0.091	0.000	0.000	0.000	0.000
230	A	444	TYR	0	-0.028	-0.026	16.910	0.013	0.013	0.000	0.000	0.000	0.000
231	A	445	GLU	-1	-0.724	-0.843	17.207	-0.077	-0.077	0.000	0.000	0.000	0.000
232	A	446	THR	0	-0.043	-0.017	15.912	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	447	ALA	0	0.013	0.004	18.543	0.005	0.005	0.000	0.000	0.000	0.000
234	A	448	ARG	1	0.820	0.888	21.835	0.054	0.054	0.000	0.000	0.000	0.000
235	A	449	ARG	1	0.784	0.871	16.153	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	450	LEU	0	0.044	0.018	22.165	0.000	0.000	0.000	0.000	0.000	0.000
237	A	451	LYS	1	0.894	0.946	23.946	0.011	0.011	0.000	0.000	0.000	0.000
238	A	452	LYS	1	0.924	0.971	23.400	0.058	0.058	0.000	0.000	0.000	0.000
239	A	453	CYS	0	-0.028	-0.008	24.463	0.000	0.000	0.000	0.000	0.000	0.000
240	A	454	VAL	0	0.030	0.017	27.377	0.006	0.006	0.000	0.000	0.000	0.000
241	A	455	ASP	-1	-0.821	-0.910	28.635	0.024	0.024	0.000	0.000	0.000	0.000
242	A	456	LYS	1	0.907	0.964	26.454	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	457	ILE	0	-0.012	-0.012	24.962	0.005	0.005	0.000	0.000	0.000	0.000
244	A	458	ARG	1	0.788	0.853	29.404	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	459	ASN	0	0.014	0.006	32.578	0.005	0.005	0.000	0.000	0.000	0.000
246	A	460	GLN	0	0.041	0.028	29.028	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	461	TYR	0	-0.029	-0.039	30.460	0.001	0.001	0.000	0.000	0.000	0.000
248	A	462	ARG	1	0.811	0.889	33.009	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	463	GLU	-1	-0.823	-0.886	35.908	0.027	0.027	0.000	0.000	0.000	0.000
250	A	464	ASP	-1	-0.783	-0.894	31.771	0.065	0.065	0.000	0.000	0.000	0.000
251	A	465	TRP	0	-0.065	-0.032	35.374	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	466	LYS	1	0.809	0.893	38.156	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	467	SER	0	-0.011	0.009	35.864	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	468	LYS	1	0.933	0.964	36.583	-0.055	-0.055	0.000	0.000	0.000	0.000
255	A	469	GLU	-1	-0.799	-0.890	33.905	0.076	0.076	0.000	0.000	0.000	0.000
256	A	470	MET	0	0.052	0.034	36.793	0.002	0.002	0.000	0.000	0.000	0.000
257	A	471	LYS	1	0.966	0.977	30.350	-0.094	-0.094	0.000	0.000	0.000	0.000
258	A	472	VAL	0	-0.078	-0.026	32.207	0.006	0.006	0.000	0.000	0.000	0.000
259	A	473	ARG	1	0.853	0.918	33.514	-0.050	-0.050	0.000	0.000	0.000	0.000
260	A	474	GLN	0	0.011	0.009	34.112	0.000	0.000	0.000	0.000	0.000	0.000
261	A	475	ARG	1	0.847	0.904	27.970	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	476	ALA	0	-0.007	-0.005	30.633	0.004	0.004	0.000	0.000	0.000	0.000
263	A	477	VAL	0	-0.023	-0.001	32.596	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	478	ALA	0	0.079	0.033	30.601	0.000	0.000	0.000	0.000	0.000	0.000
265	A	479	LEU	0	-0.031	-0.024	26.980	0.004	0.004	0.000	0.000	0.000	0.000
266	A	480	TYR	0	0.055	0.024	30.099	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	481	PHE	0	0.061	0.016	32.992	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	482	ILE	0	-0.054	-0.029	26.452	0.003	0.003	0.000	0.000	0.000	0.000
269	A	483	ASP	-1	-0.810	-0.868	29.410	0.057	0.057	0.000	0.000	0.000	0.000
270	A	484	LYS	1	0.851	0.940	30.617	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	485	LEU	0	-0.005	0.003	33.305	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	486	ALA	0	0.011	0.022	29.759	0.005	0.005	0.000	0.000	0.000	0.000
273	A	487	LEU	0	0.035	0.039	29.922	0.011	0.011	0.000	0.000	0.000	0.000
274	A	488	ARG	1	0.906	0.937	26.764	-0.132	-0.132	0.000	0.000	0.000	0.000
275	A	489	ALA	0	0.025	0.003	24.006	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	490	GLY	0	0.051	0.043	26.097	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	491	ASN	0	-0.035	-0.015	21.939	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	492	GLU	-1	-0.827	-0.899	26.222	0.178	0.178	0.000	0.000	0.000	0.000
279	A	493	LYS	1	0.769	0.868	26.849	-0.160	-0.160	0.000	0.000	0.000	0.000
280	A	494	GLU	-1	-0.902	-0.943	27.456	0.222	0.222	0.000	0.000	0.000	0.000
281	A	495	GLU	-1	-0.802	-0.902	29.850	0.128	0.128	0.000	0.000	0.000	0.000
282	A	496	GLY	0	-0.025	-0.007	33.641	0.003	0.003	0.000	0.000	0.000	0.000
283	A	497	GLU	-1	-0.796	-0.883	29.466	0.187	0.187	0.000	0.000	0.000	0.000
284	A	498	THR	0	-0.108	-0.059	29.104	0.006	0.006	0.000	0.000	0.000	0.000
285	A	499	ALA	0	0.019	0.008	32.519	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	500	ASP	-1	-0.793	-0.844	33.655	0.127	0.127	0.000	0.000	0.000	0.000
287	A	501	THR	0	-0.091	-0.060	32.169	0.000	0.000	0.000	0.000	0.000	0.000
288	A	502	VAL	0	0.034	0.040	31.772	0.010	0.010	0.000	0.000	0.000	0.000
289	A	503	GLY	0	-0.079	-0.055	29.707	0.000	0.000	0.000	0.000	0.000	0.000
290	A	504	CYS	0	-0.053	-0.011	29.603	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	505	CYS	0	-0.071	-0.057	28.072	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	506	SER	0	0.026	0.019	29.924	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	507	LEU	0	-0.044	-0.004	32.100	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	508	ARG	1	0.842	0.881	35.335	-0.108	-0.108	0.000	0.000	0.000	0.000
295	A	509	VAL	0	-0.028	-0.010	38.206	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	510	GLU	-1	-0.791	-0.883	41.145	0.086	0.086	0.000	0.000	0.000	0.000
297	A	511	HIS	0	-0.064	-0.023	37.336	0.001	0.001	0.000	0.000	0.000	0.000
298	A	512	ILE	0	-0.065	-0.049	39.172	0.000	0.000	0.000	0.000	0.000	0.000
299	A	513	ASN	0	0.015	0.010	41.997	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	514	LEU	0	-0.034	-0.013	43.219	0.000	0.000	0.000	0.000	0.000	0.000
301	A	515	HIS	0	0.014	-0.002	46.938	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	516	PRO	0	-0.055	-0.040	49.400	0.000	0.000	0.000	0.000	0.000	0.000
303	A	517	GLU	-1	-0.922	-0.960	51.301	0.028	0.028	0.000	0.000	0.000	0.000
304	A	518	LEU	0	-0.011	-0.005	49.177	0.001	0.001	0.000	0.000	0.000	0.000
305	A	519	ASP	-1	-0.820	-0.904	50.799	0.039	0.039	0.000	0.000	0.000	0.000
306	A	520	GLY	0	0.049	0.043	52.934	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	521	GLN	0	-0.103	-0.057	48.798	0.000	0.000	0.000	0.000	0.000	0.000
308	A	522	GLU	-1	-0.644	-0.806	49.915	0.031	0.031	0.000	0.000	0.000	0.000
309	A	523	TYR	0	-0.119	-0.104	46.166	0.001	0.001	0.000	0.000	0.000	0.000
310	A	524	VAL	0	0.030	0.023	45.551	0.002	0.002	0.000	0.000	0.000	0.000
311	A	525	VAL	0	0.012	0.000	40.495	0.001	0.001	0.000	0.000	0.000	0.000
312	A	526	GLU	-1	-0.803	-0.870	42.948	0.054	0.054	0.000	0.000	0.000	0.000
313	A	527	PHE	0	-0.030	-0.022	36.875	0.004	0.004	0.000	0.000	0.000	0.000
314	A	528	ASP	-1	-0.766	-0.868	40.992	0.069	0.069	0.000	0.000	0.000	0.000
315	A	529	PHE	0	0.029	0.029	33.537	0.004	0.004	0.000	0.000	0.000	0.000
316	A	530	LEU	0	0.002	0.009	36.595	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	531	GLY	0	0.072	0.044	32.599	0.006	0.006	0.000	0.000	0.000	0.000
318	A	532	LYS	1	0.839	0.875	25.056	-0.187	-0.187	0.000	0.000	0.000	0.000
319	A	533	ASP	-1	-0.848	-0.910	29.416	0.156	0.156	0.000	0.000	0.000	0.000
320	A	534	SER	0	0.046	0.024	31.955	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	535	ILE	0	-0.062	-0.012	33.735	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	536	ARG	1	0.861	0.896	35.528	-0.065	-0.065	0.000	0.000	0.000	0.000
323	A	537	TYR	0	-0.011	0.003	35.124	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	538	TYR	0	-0.041	-0.036	37.848	0.000	0.000	0.000	0.000	0.000	0.000
325	A	539	ASN	0	-0.035	-0.027	38.518	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	540	LYS	1	0.872	0.933	41.867	-0.044	-0.044	0.000	0.000	0.000	0.000
327	A	541	VAL	0	-0.001	-0.004	39.613	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	542	PRO	0	0.089	0.067	42.884	0.001	0.001	0.000	0.000	0.000	0.000
329	A	543	VAL	0	-0.118	-0.054	40.583	0.001	0.001	0.000	0.000	0.000	0.000
330	A	544	GLU	-1	-0.730	-0.847	40.044	0.032	0.032	0.000	0.000	0.000	0.000
331	A	545	LYS	1	0.819	0.907	42.871	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	546	ARG	1	0.868	0.909	41.746	-0.032	-0.032	0.000	0.000	0.000	0.000
333	A	547	VAL	0	-0.003	0.007	38.454	0.002	0.002	0.000	0.000	0.000	0.000
334	A	548	PHE	0	0.036	0.025	41.052	0.003	0.003	0.000	0.000	0.000	0.000
335	A	549	LYS	1	0.995	0.996	43.943	-0.034	-0.034	0.000	0.000	0.000	0.000
336	A	550	ASN	0	-0.043	-0.009	40.137	0.001	0.001	0.000	0.000	0.000	0.000
337	A	551	LEU	0	0.000	0.000	38.486	0.003	0.003	0.000	0.000	0.000	0.000
338	A	552	GLN	0	0.039	0.006	41.808	0.001	0.001	0.000	0.000	0.000	0.000
339	A	553	LEU	0	0.016	0.023	42.597	0.001	0.001	0.000	0.000	0.000	0.000
340	A	554	PHE	0	-0.063	-0.050	37.469	0.002	0.002	0.000	0.000	0.000	0.000
341	A	555	MET	0	0.008	0.001	41.241	0.004	0.004	0.000	0.000	0.000	0.000
342	A	556	GLU	-1	-0.902	-0.933	43.839	0.051	0.051	0.000	0.000	0.000	0.000
343	A	557	ASN	0	-0.102	-0.067	45.372	0.001	0.001	0.000	0.000	0.000	0.000
344	A	558	LYS	1	0.778	0.898	38.991	-0.083	-0.083	0.000	0.000	0.000	0.000
345	A	559	GLN	0	-0.028	-0.011	44.285	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	560	PRO	0	-0.009	-0.018	43.761	0.003	0.003	0.000	0.000	0.000	0.000
347	A	561	GLU	-1	-0.821	-0.922	41.703	0.080	0.080	0.000	0.000	0.000	0.000
348	A	562	ASP	-1	-0.823	-0.896	39.815	0.091	0.091	0.000	0.000	0.000	0.000
349	A	563	ASP	-1	-0.932	-0.968	34.701	0.124	0.124	0.000	0.000	0.000	0.000
350	A	564	LEU	0	0.004	0.002	36.591	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	565	PHE	0	-0.081	-0.064	32.917	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	566	ASP	-1	-0.680	-0.825	33.017	0.103	0.103	0.000	0.000	0.000	0.000
353	A	567	ARG	1	0.835	0.908	33.485	-0.096	-0.096	0.000	0.000	0.000	0.000
354	A	568	LEU	0	-0.065	-0.017	28.675	0.002	0.002	0.000	0.000	0.000	0.000
355	A	569	ASN	0	0.104	0.044	25.689	0.016	0.016	0.000	0.000	0.000	0.000
356	A	570	THR	0	0.035	-0.013	23.363	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	571	GLY	0	0.011	0.026	21.528	0.012	0.012	0.000	0.000	0.000	0.000
358	A	572	ILE	0	0.013	0.001	22.199	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	573	LEU	0	-0.008	0.007	24.601	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	574	ASN	0	0.018	-0.029	19.532	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	575	LYS	1	0.820	0.934	19.253	-0.150	-0.150	0.000	0.000	0.000	0.000
362	A	576	HIS	0	0.033	0.007	21.128	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	577	LEU	0	-0.025	-0.018	21.729	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	578	GLN	0	-0.064	-0.049	15.453	0.019	0.019	0.000	0.000	0.000	0.000
365	A	579	ASP	-1	-0.794	-0.875	19.291	0.097	0.097	0.000	0.000	0.000	0.000
366	A	580	LEU	0	-0.100	-0.033	21.613	-0.022	-0.022	0.000	0.000	0.000	0.000
367	A	581	MET	0	-0.067	-0.039	19.689	-0.027	-0.027	0.000	0.000	0.000	0.000
368	A	582	GLU	-1	-0.780	-0.879	13.708	0.081	0.081	0.000	0.000	0.000	0.000
369	A	583	GLY	0	0.023	0.010	14.813	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	584	LEU	0	-0.086	-0.014	15.441	0.023	0.023	0.000	0.000	0.000	0.000
371	A	585	THR	0	0.039	-0.002	17.131	0.023	0.023	0.000	0.000	0.000	0.000
372	A	586	ALA	0	0.058	0.015	20.008	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	587	LYS	1	0.905	0.951	17.850	-0.281	-0.281	0.000	0.000	0.000	0.000
374	A	588	VAL	0	-0.019	0.003	19.025	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	589	PHE	0	0.108	0.048	21.736	-0.019	-0.019	0.000	0.000	0.000	0.000
376	A	590	ARG	1	0.800	0.898	25.007	-0.130	-0.130	0.000	0.000	0.000	0.000
377	A	591	THR	0	-0.039	-0.019	21.552	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	592	TYR	0	0.031	0.019	24.460	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	593	ASN	0	0.044	0.025	25.974	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	594	ALA	0	-0.009	0.010	27.384	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	595	SER	0	0.006	-0.012	25.796	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	596	ILE	0	-0.015	-0.009	28.300	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	597	THR	0	0.023	0.011	30.765	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	598	LEU	0	-0.010	-0.009	30.453	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	599	GLN	0	-0.034	-0.037	31.047	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	600	GLN	0	-0.042	-0.025	33.315	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	601	GLN	0	0.006	-0.006	36.319	0.000	0.000	0.000	0.000	0.000	0.000
388	A	602	LEU	0	-0.040	-0.015	33.829	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	603	LYS	1	0.877	0.951	34.234	0.010	0.010	0.000	0.000	0.000	0.000
390	A	604	GLU	-1	-0.858	-0.893	39.143	0.014	0.014	0.000	0.000	0.000	0.000
391	A	605	LEU	0	0.018	0.003	40.278	0.000	0.000	0.000	0.000	0.000	0.000
392	A	606	THR	0	-0.078	-0.039	40.036	0.001	0.001	0.000	0.000	0.000	0.000
393	A	607	ALA	0	0.051	0.032	42.636	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	608	PRO	0	0.044	0.008	45.130	0.000	0.000	0.000	0.000	0.000	0.000
395	A	609	ASP	-1	-0.886	-0.935	46.187	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	610	GLU	-1	-0.879	-0.910	46.468	0.003	0.003	0.000	0.000	0.000	0.000
397	A	611	ASN	0	-0.045	-0.030	46.977	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	612	ILE	0	0.059	0.014	41.932	0.002	0.002	0.000	0.000	0.000	0.000
399	A	613	PRO	0	-0.024	-0.028	43.398	0.002	0.002	0.000	0.000	0.000	0.000
400	A	614	ALA	0	0.044	0.023	44.418	0.002	0.002	0.000	0.000	0.000	0.000
401	A	615	LYS	1	0.859	0.934	41.839	0.008	0.008	0.000	0.000	0.000	0.000
402	A	616	ILE	0	-0.023	-0.016	39.175	0.001	0.001	0.000	0.000	0.000	0.000
403	A	617	LEU	0	-0.027	-0.002	40.182	0.003	0.003	0.000	0.000	0.000	0.000
404	A	618	SER	0	0.003	-0.015	41.809	0.003	0.003	0.000	0.000	0.000	0.000
405	A	619	TYR	0	-0.004	-0.018	31.418	0.006	0.006	0.000	0.000	0.000	0.000
406	A	620	ASN	0	-0.088	-0.062	37.125	0.004	0.004	0.000	0.000	0.000	0.000
407	A	621	ARG	1	0.842	0.881	38.333	-0.014	-0.014	0.000	0.000	0.000	0.000
408	A	622	ALA	0	0.056	0.032	36.545	0.003	0.003	0.000	0.000	0.000	0.000
409	A	623	ASN	0	-0.012	0.000	32.699	0.007	0.007	0.000	0.000	0.000	0.000
410	A	624	ARG	1	0.795	0.879	34.833	-0.025	-0.025	0.000	0.000	0.000	0.000
411	A	625	ALA	0	0.047	0.040	37.035	0.005	0.005	0.000	0.000	0.000	0.000
412	A	626	VAL	0	-0.029	0.001	30.421	0.004	0.004	0.000	0.000	0.000	0.000
413	A	627	ALA	0	0.005	-0.012	32.771	0.008	0.008	0.000	0.000	0.000	0.000
414	A	628	ILE	0	0.007	0.007	33.798	0.007	0.007	0.000	0.000	0.000	0.000
415	A	629	LEU	0	0.037	0.030	31.237	0.005	0.005	0.000	0.000	0.000	0.000
416	A	630	CYS	0	-0.112	-0.056	29.914	0.009	0.009	0.000	0.000	0.000	0.000
417	A	631	ASN	0	-0.021	-0.006	31.348	0.009	0.009	0.000	0.000	0.000	0.000
418	A	632	HIS	0	-0.080	-0.039	28.345	0.001	0.001	0.000	0.000	0.000	0.000
419	A	633	GLN	0	0.049	0.034	33.547	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	641	GLU	-1	-0.777	-0.883	47.797	0.035	0.035	0.000	0.000	0.000	0.000
421	A	642	LYS	1	0.953	0.952	49.251	-0.035	-0.035	0.000	0.000	0.000	0.000
422	A	643	SER	0	-0.009	0.006	49.045	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	644	MET	0	0.050	0.021	47.907	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	645	MET	0	0.048	0.034	52.819	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	646	ASN	0	-0.026	-0.010	52.924	0.000	0.000	0.000	0.000	0.000	0.000
426	A	647	LEU	0	-0.013	0.011	49.312	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	648	GLN	0	0.103	0.033	53.861	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	649	THR	0	0.018	0.007	56.957	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	650	LYS	1	0.860	0.926	53.297	-0.021	-0.021	0.000	0.000	0.000	0.000
430	A	651	ILE	0	-0.036	-0.010	53.345	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	652	ASP	-1	-0.775	-0.897	57.239	0.013	0.013	0.000	0.000	0.000	0.000
432	A	653	ALA	0	-0.017	-0.003	59.937	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	654	LYS	1	0.813	0.897	56.009	-0.009	-0.009	0.000	0.000	0.000	0.000
434	A	655	LYS	1	0.829	0.930	58.298	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	656	GLU	-1	-0.764	-0.881	61.833	0.006	0.006	0.000	0.000	0.000	0.000
436	A	657	GLN	0	0.017	0.015	60.329	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	658	LEU	0	-0.049	-0.016	59.685	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	659	ALA	0	0.005	0.010	62.839	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	660	ASP	-1	-0.807	-0.893	66.317	0.005	0.005	0.000	0.000	0.000	0.000
440	A	661	ALA	0	-0.017	-0.011	63.817	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	662	ARG	1	0.810	0.876	61.343	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	663	ARG	1	0.776	0.867	67.018	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	664	ASP	-1	-0.755	-0.849	68.050	0.000	0.000	0.000	0.000	0.000	0.000
444	A	665	LEU	0	-0.035	-0.021	65.166	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	666	LYS	1	0.919	0.964	68.864	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	667	SER	0	0.034	0.010	71.881	0.000	0.000	0.000	0.000	0.000	0.000
447	A	668	ALA	0	0.035	0.025	70.300	0.000	0.000	0.000	0.000	0.000	0.000
448	A	669	LYS	1	0.884	0.922	66.992	0.001	0.001	0.000	0.000	0.000	0.000
449	A	670	ALA	0	-0.016	0.002	72.654	0.000	0.000	0.000	0.000	0.000	0.000
450	A	671	ASP	-1	-0.838	-0.919	75.196	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	672	ALA	0	-0.033	-0.030	73.166	0.000	0.000	0.000	0.000	0.000	0.000
452	A	673	LYS	1	0.873	0.948	75.227	0.003	0.003	0.000	0.000	0.000	0.000
453	A	674	VAL	0	0.016	0.014	77.720	0.000	0.000	0.000	0.000	0.000	0.000
454	A	675	MET	0	0.016	0.013	77.484	0.000	0.000	0.000	0.000	0.000	0.000
455	A	676	LYS	1	0.964	0.982	76.252	0.005	0.005	0.000	0.000	0.000	0.000
456	A	677	ASP	-1	-0.666	-0.820	75.504	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	678	ALA	0	-0.075	-0.046	71.457	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	679	LYS	1	0.964	0.982	70.933	0.006	0.006	0.000	0.000	0.000	0.000
459	A	680	THR	0	0.065	0.016	71.243	0.000	0.000	0.000	0.000	0.000	0.000
460	A	681	LYS	1	0.869	0.934	69.686	0.007	0.007	0.000	0.000	0.000	0.000
461	A	682	LYS	1	0.849	0.911	64.156	0.007	0.007	0.000	0.000	0.000	0.000
462	A	683	VAL	0	0.050	0.043	66.728	0.000	0.000	0.000	0.000	0.000	0.000
463	A	684	VAL	0	0.047	0.032	67.384	0.000	0.000	0.000	0.000	0.000	0.000
464	A	685	GLU	-1	-0.834	-0.907	62.668	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	686	SER	0	-0.044	-0.034	62.967	0.000	0.000	0.000	0.000	0.000	0.000
466	A	687	LYS	1	0.850	0.896	62.956	0.000	0.000	0.000	0.000	0.000	0.000
467	A	688	LYS	1	0.924	0.961	60.595	0.006	0.006	0.000	0.000	0.000	0.000
468	A	689	LYS	1	0.906	0.952	58.464	0.007	0.007	0.000	0.000	0.000	0.000
469	A	690	ALA	0	-0.047	-0.001	58.851	0.000	0.000	0.000	0.000	0.000	0.000
470	A	691	VAL	0	0.037	0.021	59.971	0.001	0.001	0.000	0.000	0.000	0.000
471	A	692	GLN	0	0.062	0.037	56.432	0.000	0.000	0.000	0.000	0.000	0.000
472	A	693	ARG	1	0.892	0.931	54.829	0.002	0.002	0.000	0.000	0.000	0.000
473	A	694	LEU	0	-0.014	0.004	55.392	0.001	0.001	0.000	0.000	0.000	0.000
474	A	695	GLU	-1	-0.768	-0.879	56.936	0.002	0.002	0.000	0.000	0.000	0.000
475	A	696	GLU	-1	-0.832	-0.897	49.394	0.003	0.003	0.000	0.000	0.000	0.000
476	A	697	GLN	0	-0.026	-0.030	51.958	0.002	0.002	0.000	0.000	0.000	0.000
477	A	698	LEU	0	0.006	0.009	52.935	0.001	0.001	0.000	0.000	0.000	0.000
478	A	699	MET	0	0.044	0.024	50.499	0.002	0.002	0.000	0.000	0.000	0.000
479	A	700	LYS	1	0.811	0.887	47.146	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	701	LEU	0	-0.053	-0.018	49.121	0.002	0.002	0.000	0.000	0.000	0.000
481	A	702	GLU	-1	-0.784	-0.918	51.154	0.014	0.014	0.000	0.000	0.000	0.000
482	A	703	VAL	0	-0.011	0.002	46.302	0.001	0.001	0.000	0.000	0.000	0.000
483	A	704	GLN	0	-0.008	-0.010	46.072	0.004	0.004	0.000	0.000	0.000	0.000
484	A	705	ALA	0	-0.024	-0.006	47.555	0.002	0.002	0.000	0.000	0.000	0.000
485	A	706	THR	0	0.058	0.017	47.652	0.002	0.002	0.000	0.000	0.000	0.000
486	A	707	ASP	-1	-0.851	-0.908	42.488	0.030	0.030	0.000	0.000	0.000	0.000
487	A	708	ARG	1	0.864	0.906	44.475	-0.025	-0.025	0.000	0.000	0.000	0.000
488	A	709	GLU	-1	-0.976	-0.986	45.748	0.028	0.028	0.000	0.000	0.000	0.000
489	A	710	GLU	-1	-0.696	-0.796	44.561	0.026	0.026	0.000	0.000	0.000	0.000
490	A	711	ASN	0	-0.059	-0.039	39.027	0.001	0.001	0.000	0.000	0.000	0.000
491	A	712	LYS	1	0.856	0.938	42.209	-0.032	-0.032	0.000	0.000	0.000	0.000
492	A	713	GLN	0	0.029	0.005	41.440	0.001	0.001	0.000	0.000	0.000	0.000
493	A	714	ILE	0	0.014	0.025	36.892	0.005	0.005	0.000	0.000	0.000	0.000
494	A	715	ALA	0	0.015	0.003	34.134	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	716	LEU	0	0.007	0.000	33.244	0.006	0.006	0.000	0.000	0.000	0.000
496	A	717	GLY	0	-0.029	-0.009	31.581	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	718	THR	0	0.031	-0.005	27.646	0.000	0.000	0.000	0.000	0.000	0.000
498	A	719	SER	0	0.008	-0.012	27.152	0.009	0.009	0.000	0.000	0.000	0.000
499	A	720	LYS	1	0.886	0.949	27.567	-0.031	-0.031	0.000	0.000	0.000	0.000
500	A	721	LEU	0	-0.009	0.006	24.333	-0.006	-0.006	0.000	0.000	0.000	0.000
501	A	722	ASN	0	-0.064	-0.047	22.191	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	723	PHE	0	-0.031	-0.021	22.557	0.017	0.017	0.000	0.000	0.000	0.000
503	A	724	LEU	0	0.088	0.061	24.990	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	725	ASP	-1	-0.701	-0.818	23.847	-0.018	-0.018	0.000	0.000	0.000	0.000
505	A	726	PRO	0	-0.036	0.000	23.115	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	727	ARG	1	0.800	0.856	21.204	0.055	0.055	0.000	0.000	0.000	0.000
507	A	728	ILE	0	-0.001	0.020	26.819	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	729	THR	0	-0.011	-0.002	29.418	0.001	0.001	0.000	0.000	0.000	0.000
509	A	730	VAL	0	-0.028	-0.007	27.329	0.000	0.000	0.000	0.000	0.000	0.000
510	A	731	ALA	0	0.022	0.029	30.458	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	732	TRP	0	0.002	-0.020	32.069	0.000	0.000	0.000	0.000	0.000	0.000
512	A	733	CYS	0	-0.084	-0.048	33.238	0.002	0.002	0.000	0.000	0.000	0.000
513	A	734	LYS	1	0.819	0.906	28.607	0.058	0.058	0.000	0.000	0.000	0.000
514	A	735	LYS	1	0.813	0.881	35.232	0.033	0.033	0.000	0.000	0.000	0.000
515	A	736	TRP	0	-0.020	-0.006	37.804	0.001	0.001	0.000	0.000	0.000	0.000
516	A	737	GLY	0	0.025	0.026	38.987	0.002	0.002	0.000	0.000	0.000	0.000
517	A	738	VAL	0	-0.056	-0.020	37.860	0.003	0.003	0.000	0.000	0.000	0.000
518	A	739	PRO	0	0.008	0.007	36.404	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	740	ILE	0	0.133	0.049	30.087	0.006	0.006	0.000	0.000	0.000	0.000
520	A	741	GLU	-1	-0.825	-0.908	32.652	-0.008	-0.008	0.000	0.000	0.000	0.000
521	A	742	LYS	1	0.789	0.890	34.799	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	743	ILE	0	0.039	0.047	32.945	0.003	0.003	0.000	0.000	0.000	0.000
523	A	744	TYR	0	0.019	0.019	27.748	0.005	0.005	0.000	0.000	0.000	0.000
524	A	745	ASN	0	0.024	0.006	29.874	-0.005	-0.005	0.000	0.000	0.000	0.000
525	A	746	LYS	1	0.941	0.957	29.870	-0.026	-0.026	0.000	0.000	0.000	0.000
526	A	747	THR	0	0.094	0.048	25.342	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	748	GLN	0	-0.004	0.004	25.183	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	749	ARG	1	0.850	0.909	25.605	0.001	0.001	0.000	0.000	0.000	0.000
529	A	750	GLU	-1	-0.884	-0.947	23.396	0.016	0.016	0.000	0.000	0.000	0.000
530	A	751	LYS	1	0.728	0.850	20.300	-0.092	-0.092	0.000	0.000	0.000	0.000
531	A	752	PHE	0	-0.021	-0.022	20.851	0.001	0.001	0.000	0.000	0.000	0.000
532	A	753	ALA	0	0.051	0.038	21.589	-0.009	-0.009	0.000	0.000	0.000	0.000
533	A	754	TRP	0	0.049	0.012	18.763	-0.010	-0.010	0.000	0.000	0.000	0.000
534	A	755	ALA	0	0.005	0.004	20.824	-0.009	-0.009	0.000	0.000	0.000	0.000
535	A	756	ILE	0	-0.043	-0.036	23.511	0.002	0.002	0.000	0.000	0.000	0.000
536	A	757	ASP	-1	-0.926	-0.949	23.192	-0.112	-0.112	0.000	0.000	0.000	0.000
537	A	758	MET	0	0.000	-0.002	19.482	0.010	0.010	0.000	0.000	0.000	0.000
538	A	759	ALA	0	-0.059	-0.019	24.299	0.000	0.000	0.000	0.000	0.000	0.000
539	A	760	ASP	-1	-0.833	-0.914	27.040	-0.079	-0.079	0.000	0.000	0.000	0.000
540	A	761	GLU	-1	-0.861	-0.927	29.954	-0.030	-0.030	0.000	0.000	0.000	0.000
541	A	762	ASP	-1	-0.833	-0.905	33.020	-0.032	-0.032	0.000	0.000	0.000	0.000
542	A	763	TYR	0	-0.067	-0.053	24.505	-0.004	-0.004	0.000	0.000	0.000	0.000
543	A	764	GLU	-1	-0.747	-0.839	29.461	-0.007	-0.007	0.000	0.000	0.000	0.000
544	A	765	PHE	0	-0.071	-0.055	23.824	-0.007	-0.007	0.000	0.000	0.000	0.000

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