FMO DATABASE

FMODB ID: 63MJZ

Calculation Name: 7KDT-AB-EM89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7KDT

Chain ID: AB

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-05-20

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	510
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-9809219.337554
FMO2-HF: Nuclear repulsion	9604476.723681
FMO2-HF: Total energy	-204742.613873
FMO2-MP2: Total energy	-205329.187513

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:109:ASN )

Summations of interaction energy for fragment #1(A:109:ASN )

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.
-9.627	-9.345	10.658	-5.4	-5.54	-0.046

Interaction energy analysis for fragmet #1(A:109:ASN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / 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	111	LEU	0	0.075	0.032	3.860	-1.064	0.409	-0.010	-0.624	-0.839	0.002
4	A	112	ASP	-1	-0.842	-0.912	1.866	-11.053	-13.133	10.654	-4.526	-4.049	-0.049
5	A	113	ARG	1	0.887	0.936	3.389	2.739	3.591	0.015	-0.248	-0.619	0.001
6	A	114	ALA	0	0.026	0.020	5.188	0.322	0.359	-0.001	-0.002	-0.033	0.000
7	A	115	GLN	0	0.005	0.005	7.525	0.375	0.375	0.000	0.000	0.000	0.000
8	A	116	ALA	0	0.040	0.016	7.375	0.115	0.115	0.000	0.000	0.000	0.000
9	A	117	ALA	0	0.000	0.003	9.037	0.041	0.041	0.000	0.000	0.000	0.000
10	A	118	LYS	1	0.956	0.976	11.099	0.115	0.115	0.000	0.000	0.000	0.000
11	A	119	ASN	0	-0.012	-0.015	11.869	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	120	LYS	1	0.801	0.893	10.609	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	121	GLY	0	0.059	0.028	14.768	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	122	ASN	0	-0.005	0.002	16.690	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	123	LYS	1	0.935	0.972	16.116	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	124	TYR	0	0.010	-0.002	17.959	0.006	0.006	0.000	0.000	0.000	0.000
17	A	125	PHE	0	0.002	0.002	20.932	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	126	LYS	1	0.931	0.954	20.680	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	127	ALA	0	-0.018	0.003	23.637	0.000	0.000	0.000	0.000	0.000	0.000
20	A	128	GLY	0	0.053	0.034	25.460	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	129	LYS	1	0.905	0.965	23.766	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	130	TYR	0	0.062	0.010	23.626	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	131	GLU	-1	-0.898	-0.942	23.707	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	132	GLN	0	-0.004	-0.008	20.999	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	133	ALA	0	0.026	0.014	19.480	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	134	ILE	0	0.015	0.008	18.896	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	135	GLN	0	-0.004	0.021	18.688	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	136	CYS	0	-0.015	0.008	15.037	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	137	TYR	0	0.025	-0.011	14.406	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	138	THR	0	-0.013	-0.023	15.706	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	139	GLU	-1	-0.828	-0.889	11.785	-0.142	-0.142	0.000	0.000	0.000	0.000
32	A	140	ALA	0	-0.009	-0.008	11.079	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	141	ILE	0	-0.032	-0.024	11.816	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	142	SER	0	-0.058	-0.022	12.510	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	143	LEU	0	0.020	0.007	7.264	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	144	CYS	0	-0.056	-0.011	8.080	-0.266	-0.266	0.000	0.000	0.000	0.000
37	A	145	PRO	0	-0.001	0.007	7.387	0.015	0.015	0.000	0.000	0.000	0.000
38	A	146	THR	0	0.031	-0.001	9.878	0.124	0.124	0.000	0.000	0.000	0.000
39	A	147	GLU	-1	-0.780	-0.874	9.543	-0.317	-0.317	0.000	0.000	0.000	0.000
40	A	148	LYS	1	0.783	0.872	8.543	0.050	0.050	0.000	0.000	0.000	0.000
41	A	149	ASN	0	-0.008	0.006	12.046	0.013	0.013	0.000	0.000	0.000	0.000
42	A	150	VAL	0	0.001	0.007	10.463	0.016	0.016	0.000	0.000	0.000	0.000
43	A	151	ASP	-1	-0.744	-0.840	12.764	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	152	LEU	0	-0.017	-0.020	14.675	0.007	0.007	0.000	0.000	0.000	0.000
45	A	153	SER	0	-0.023	-0.032	16.059	0.015	0.015	0.000	0.000	0.000	0.000
46	A	154	THR	0	-0.033	-0.026	16.075	0.011	0.011	0.000	0.000	0.000	0.000
47	A	155	PHE	0	-0.019	-0.010	11.120	0.023	0.023	0.000	0.000	0.000	0.000
48	A	156	TYR	0	0.066	0.036	16.903	0.019	0.019	0.000	0.000	0.000	0.000
49	A	157	GLN	0	0.032	0.011	20.260	0.020	0.020	0.000	0.000	0.000	0.000
50	A	158	ASN	0	-0.127	-0.067	18.386	0.029	0.029	0.000	0.000	0.000	0.000
51	A	159	ARG	1	0.829	0.894	19.528	0.147	0.147	0.000	0.000	0.000	0.000
52	A	160	ALA	0	0.020	0.007	21.340	0.009	0.009	0.000	0.000	0.000	0.000
53	A	161	ALA	0	-0.012	-0.006	24.001	0.008	0.008	0.000	0.000	0.000	0.000
54	A	162	ALA	0	0.029	0.014	23.518	0.008	0.008	0.000	0.000	0.000	0.000
55	A	163	PHE	0	0.014	-0.005	24.257	0.005	0.005	0.000	0.000	0.000	0.000
56	A	164	GLU	-1	-0.761	-0.848	28.041	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	165	GLN	0	-0.068	-0.026	27.883	0.006	0.006	0.000	0.000	0.000	0.000
58	A	166	LEU	0	-0.052	-0.031	27.367	0.001	0.001	0.000	0.000	0.000	0.000
59	A	167	GLN	0	0.003	0.010	31.251	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	168	LYS	1	0.954	0.994	30.267	0.052	0.052	0.000	0.000	0.000	0.000
61	A	169	TRP	0	0.076	0.016	31.529	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	170	LYS	1	0.941	0.957	31.159	0.070	0.070	0.000	0.000	0.000	0.000
63	A	171	GLU	-1	-0.849	-0.908	27.844	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	172	VAL	0	-0.001	0.003	27.663	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	173	ALA	0	0.048	0.029	28.415	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	174	GLN	0	-0.036	-0.025	27.045	0.000	0.000	0.000	0.000	0.000	0.000
67	A	175	ASP	-1	-0.809	-0.894	23.482	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	176	CYS	0	-0.102	-0.047	24.328	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	177	THR	0	0.011	0.002	26.524	0.002	0.002	0.000	0.000	0.000	0.000
70	A	178	LYS	1	0.855	0.928	22.381	0.125	0.125	0.000	0.000	0.000	0.000
71	A	179	ALA	0	-0.032	-0.018	22.325	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	180	VAL	0	-0.004	-0.009	23.347	0.001	0.001	0.000	0.000	0.000	0.000
73	A	181	GLU	-1	-0.843	-0.907	25.223	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	182	LEU	0	-0.046	-0.019	19.219	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	183	ASN	0	-0.035	-0.016	21.122	0.012	0.012	0.000	0.000	0.000	0.000
76	A	184	PRO	0	0.056	0.024	23.836	0.005	0.005	0.000	0.000	0.000	0.000
77	A	185	LYS	1	0.922	0.968	26.715	0.031	0.031	0.000	0.000	0.000	0.000
78	A	186	TYR	0	-0.001	0.007	21.356	0.011	0.011	0.000	0.000	0.000	0.000
79	A	187	VAL	0	0.100	0.038	26.129	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	188	LYS	1	0.924	0.968	22.818	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	189	ALA	0	-0.020	-0.011	25.233	0.000	0.000	0.000	0.000	0.000	0.000
82	A	190	LEU	0	0.046	0.036	27.237	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	191	PHE	0	0.060	0.028	30.716	0.001	0.001	0.000	0.000	0.000	0.000
84	A	192	ARG	1	0.805	0.873	25.487	0.025	0.025	0.000	0.000	0.000	0.000
85	A	193	ARG	1	0.809	0.855	30.338	0.051	0.051	0.000	0.000	0.000	0.000
86	A	194	ALA	0	0.069	0.044	31.840	0.000	0.000	0.000	0.000	0.000	0.000
87	A	195	LYS	1	0.842	0.917	31.217	0.015	0.015	0.000	0.000	0.000	0.000
88	A	196	ALA	0	-0.029	-0.022	32.453	0.001	0.001	0.000	0.000	0.000	0.000
89	A	197	HIS	0	0.017	0.014	34.603	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	198	GLU	-1	-0.777	-0.867	37.272	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	199	LYS	1	0.806	0.893	37.001	0.015	0.015	0.000	0.000	0.000	0.000
92	A	200	LEU	0	-0.067	-0.035	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	201	ASP	-1	-0.854	-0.917	39.647	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	202	ASN	0	-0.016	0.011	37.579	0.001	0.001	0.000	0.000	0.000	0.000
95	A	203	LYS	1	0.826	0.899	40.697	0.019	0.019	0.000	0.000	0.000	0.000
96	A	204	LYS	1	0.904	0.951	42.285	0.033	0.033	0.000	0.000	0.000	0.000
97	A	205	GLU	-1	-0.834	-0.924	37.824	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	206	CYS	0	-0.079	-0.039	37.949	0.001	0.001	0.000	0.000	0.000	0.000
99	A	207	LEU	0	0.023	0.019	38.868	0.001	0.001	0.000	0.000	0.000	0.000
100	A	208	GLU	-1	-0.837	-0.915	38.622	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	209	ASP	-1	-0.780	-0.855	34.217	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	210	VAL	0	-0.027	-0.034	35.619	0.002	0.002	0.000	0.000	0.000	0.000
103	A	211	THR	0	-0.002	-0.001	37.719	0.003	0.003	0.000	0.000	0.000	0.000
104	A	212	ALA	0	0.010	0.006	34.492	0.002	0.002	0.000	0.000	0.000	0.000
105	A	213	VAL	0	-0.071	-0.031	32.597	0.002	0.002	0.000	0.000	0.000	0.000
106	A	214	CYS	0	-0.036	-0.023	34.881	0.004	0.004	0.000	0.000	0.000	0.000
107	A	215	ILE	0	0.032	0.027	36.997	0.003	0.003	0.000	0.000	0.000	0.000
108	A	216	LEU	0	-0.034	-0.021	30.946	0.001	0.001	0.000	0.000	0.000	0.000
109	A	217	GLU	-1	-0.830	-0.883	33.031	0.003	0.003	0.000	0.000	0.000	0.000
110	A	218	GLY	0	0.040	0.027	34.945	0.003	0.003	0.000	0.000	0.000	0.000
111	A	219	PHE	0	-0.029	-0.045	38.151	0.001	0.001	0.000	0.000	0.000	0.000
112	A	220	GLN	0	-0.051	-0.010	36.509	0.000	0.000	0.000	0.000	0.000	0.000
113	A	221	ASN	0	-0.050	-0.034	34.208	0.003	0.003	0.000	0.000	0.000	0.000
114	A	222	GLN	0	0.051	-0.007	37.623	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	223	GLN	0	-0.041	-0.014	35.647	0.000	0.000	0.000	0.000	0.000	0.000
116	A	224	SER	0	-0.055	-0.054	35.630	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	225	MET	0	0.035	0.023	38.154	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	226	LEU	0	-0.001	0.009	41.747	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	227	LEU	0	-0.037	-0.007	37.720	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	228	ALA	0	0.033	0.011	41.550	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	229	ASP	-1	-0.810	-0.884	42.901	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	230	LYS	1	0.873	0.920	43.180	0.008	0.008	0.000	0.000	0.000	0.000
123	A	231	VAL	0	-0.008	-0.014	41.943	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	232	LEU	0	0.024	0.020	45.335	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	233	LYS	1	0.827	0.900	47.843	0.002	0.002	0.000	0.000	0.000	0.000
126	A	234	LEU	0	-0.073	-0.031	46.349	0.000	0.000	0.000	0.000	0.000	0.000
127	A	235	LEU	0	0.016	0.009	45.347	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	236	GLY	0	0.040	0.028	49.745	0.000	0.000	0.000	0.000	0.000	0.000
129	A	237	LYS	1	0.966	0.957	52.865	0.006	0.006	0.000	0.000	0.000	0.000
130	A	238	GLU	-1	-0.917	-0.952	49.801	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	239	LYS	1	0.862	0.909	49.550	0.017	0.017	0.000	0.000	0.000	0.000
132	A	240	ALA	0	-0.011	0.004	55.204	0.000	0.000	0.000	0.000	0.000	0.000
133	A	241	LYS	1	0.903	0.972	54.512	0.015	0.015	0.000	0.000	0.000	0.000
134	A	242	GLU	-1	-0.940	-0.980	56.047	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	243	LYS	1	0.933	0.980	59.429	0.012	0.012	0.000	0.000	0.000	0.000
136	A	244	TYR	0	-0.012	-0.020	61.248	0.000	0.000	0.000	0.000	0.000	0.000
137	A	245	LYS	1	0.886	0.935	60.713	0.013	0.013	0.000	0.000	0.000	0.000
138	A	246	ASN	0	-0.060	-0.034	62.885	0.000	0.000	0.000	0.000	0.000	0.000
139	A	247	ARG	1	0.793	0.914	65.995	0.007	0.007	0.000	0.000	0.000	0.000
140	A	248	GLU	-1	-0.825	-0.913	67.311	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	249	PRO	0	-0.069	-0.032	70.714	0.000	0.000	0.000	0.000	0.000	0.000
142	A	250	LEU	0	-0.034	-0.022	70.198	0.000	0.000	0.000	0.000	0.000	0.000
143	A	251	MET	0	0.020	0.025	73.306	0.000	0.000	0.000	0.000	0.000	0.000
144	A	252	PRO	0	-0.021	-0.011	73.787	0.000	0.000	0.000	0.000	0.000	0.000
145	A	253	SER	0	-0.019	-0.039	74.998	0.000	0.000	0.000	0.000	0.000	0.000
146	A	254	PRO	0	0.054	0.013	76.775	0.000	0.000	0.000	0.000	0.000	0.000
147	A	255	GLN	0	0.047	0.039	78.028	0.000	0.000	0.000	0.000	0.000	0.000
148	A	256	PHE	0	-0.067	-0.026	72.847	0.000	0.000	0.000	0.000	0.000	0.000
149	A	257	ILE	0	0.002	-0.003	77.350	0.000	0.000	0.000	0.000	0.000	0.000
150	A	258	LYS	1	0.944	0.960	79.992	0.002	0.002	0.000	0.000	0.000	0.000
151	A	259	SER	0	0.010	0.020	78.349	0.000	0.000	0.000	0.000	0.000	0.000
152	A	260	TYR	0	-0.051	-0.017	76.605	0.000	0.000	0.000	0.000	0.000	0.000
153	A	261	PHE	0	0.011	-0.016	79.449	0.000	0.000	0.000	0.000	0.000	0.000
154	A	262	SER	0	-0.024	-0.009	82.751	0.000	0.000	0.000	0.000	0.000	0.000
155	A	263	SER	0	-0.087	-0.033	79.519	0.000	0.000	0.000	0.000	0.000	0.000
156	A	264	PHE	0	-0.091	-0.050	79.314	0.000	0.000	0.000	0.000	0.000	0.000
157	A	265	THR	0	0.000	-0.003	84.282	0.000	0.000	0.000	0.000	0.000	0.000
158	A	266	ASP	-1	-0.859	-0.933	87.167	0.001	0.001	0.000	0.000	0.000	0.000
159	A	267	ASP	-1	-0.833	-0.915	86.558	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	268	ILE	0	-0.036	-0.012	88.740	0.000	0.000	0.000	0.000	0.000	0.000
161	A	269	ILE	0	-0.004	0.006	85.997	0.000	0.000	0.000	0.000	0.000	0.000
162	A	270	SER	0	-0.029	-0.059	86.379	0.000	0.000	0.000	0.000	0.000	0.000
163	A	271	GLN	0	-0.089	-0.038	88.650	0.000	0.000	0.000	0.000	0.000	0.000
164	A	272	PRO	0	-0.072	-0.028	91.973	0.000	0.000	0.000	0.000	0.000	0.000
165	A	273	NME	0	0.035	0.032	94.022	0.000	0.000	0.000	0.000	0.000	0.000
166	A	297	ACE	0	-0.076	-0.102	91.699	0.000	0.000	0.000	0.000	0.000	0.000
167	A	298	TYR	0	0.120	0.030	90.485	0.000	0.000	0.000	0.000	0.000	0.000
168	A	299	LEU	0	-0.063	-0.006	91.558	0.000	0.000	0.000	0.000	0.000	0.000
169	A	300	LYS	1	0.912	0.956	93.286	0.003	0.003	0.000	0.000	0.000	0.000
170	A	301	ALA	0	0.023	0.001	88.756	0.000	0.000	0.000	0.000	0.000	0.000
171	A	302	LYS	1	0.850	0.900	89.674	0.002	0.002	0.000	0.000	0.000	0.000
172	A	303	GLN	0	-0.023	-0.003	91.746	0.000	0.000	0.000	0.000	0.000	0.000
173	A	304	TYR	0	-0.014	-0.030	88.557	0.000	0.000	0.000	0.000	0.000	0.000
174	A	305	MET	0	-0.059	-0.005	85.757	0.000	0.000	0.000	0.000	0.000	0.000
175	A	306	GLU	-1	-0.847	-0.915	88.294	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	307	GLU	-1	-0.966	-0.972	90.994	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	308	GLU	-1	-0.794	-0.865	85.070	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	309	ASN	0	-0.059	-0.014	85.516	0.000	0.000	0.000	0.000	0.000	0.000
179	A	310	TYR	0	0.001	-0.068	82.260	0.000	0.000	0.000	0.000	0.000	0.000
180	A	311	ASP	-1	-0.862	-0.914	81.569	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	312	LYS	1	0.828	0.901	82.807	0.005	0.005	0.000	0.000	0.000	0.000
182	A	313	ILE	0	0.018	0.020	84.422	0.000	0.000	0.000	0.000	0.000	0.000
183	A	314	ILE	0	0.030	0.017	80.486	0.000	0.000	0.000	0.000	0.000	0.000
184	A	315	SER	0	0.011	0.011	84.040	0.000	0.000	0.000	0.000	0.000	0.000
185	A	316	GLU	-1	-0.801	-0.864	86.457	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	317	CYS	0	0.009	-0.008	86.071	0.000	0.000	0.000	0.000	0.000	0.000
187	A	318	SER	0	-0.071	-0.053	84.974	0.000	0.000	0.000	0.000	0.000	0.000
188	A	319	LYS	1	0.820	0.918	87.218	0.005	0.005	0.000	0.000	0.000	0.000
189	A	320	GLU	-1	-0.797	-0.879	90.761	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	321	ILE	0	-0.044	-0.024	85.989	0.000	0.000	0.000	0.000	0.000	0.000
191	A	322	ASP	-1	-0.916	-0.955	89.674	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	323	ALA	0	-0.021	-0.008	92.092	0.000	0.000	0.000	0.000	0.000	0.000
193	A	324	GLU	-1	-0.872	-0.918	94.801	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	325	GLY	0	0.002	-0.021	94.172	0.000	0.000	0.000	0.000	0.000	0.000
195	A	326	LYS	1	0.900	0.948	94.729	0.002	0.002	0.000	0.000	0.000	0.000
196	A	327	TYR	0	0.011	0.020	94.332	0.000	0.000	0.000	0.000	0.000	0.000
197	A	328	MET	0	0.041	0.052	90.178	0.000	0.000	0.000	0.000	0.000	0.000
198	A	329	ALA	0	-0.009	-0.021	89.722	0.000	0.000	0.000	0.000	0.000	0.000
199	A	330	GLU	-1	-0.867	-0.944	88.766	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	331	ALA	0	0.060	0.041	87.943	0.000	0.000	0.000	0.000	0.000	0.000
201	A	332	LEU	0	-0.105	-0.064	84.836	0.000	0.000	0.000	0.000	0.000	0.000
202	A	333	LEU	0	0.029	0.020	82.440	0.000	0.000	0.000	0.000	0.000	0.000
203	A	334	LEU	0	0.038	0.037	83.339	0.000	0.000	0.000	0.000	0.000	0.000
204	A	335	ARG	1	0.839	0.882	82.087	0.005	0.005	0.000	0.000	0.000	0.000
205	A	336	ALA	0	0.017	0.003	79.722	0.000	0.000	0.000	0.000	0.000	0.000
206	A	337	THR	0	-0.034	-0.020	78.624	0.000	0.000	0.000	0.000	0.000	0.000
207	A	338	PHE	0	0.078	0.021	78.574	0.000	0.000	0.000	0.000	0.000	0.000
208	A	339	TYR	0	-0.034	-0.013	76.297	0.000	0.000	0.000	0.000	0.000	0.000
209	A	340	LEU	0	-0.016	-0.009	73.671	0.000	0.000	0.000	0.000	0.000	0.000
210	A	341	LEU	0	-0.016	0.003	73.702	0.000	0.000	0.000	0.000	0.000	0.000
211	A	342	ILE	0	-0.001	0.009	73.752	0.000	0.000	0.000	0.000	0.000	0.000
212	A	343	GLY	0	0.043	0.023	70.447	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	344	ASN	0	-0.056	-0.019	70.098	0.000	0.000	0.000	0.000	0.000	0.000
214	A	345	ALA	0	0.044	0.005	69.981	0.000	0.000	0.000	0.000	0.000	0.000
215	A	346	ASN	0	-0.011	-0.013	67.802	0.001	0.001	0.000	0.000	0.000	0.000
216	A	347	ALA	0	0.006	0.013	72.016	0.000	0.000	0.000	0.000	0.000	0.000
217	A	348	ALA	0	0.001	0.007	75.000	0.000	0.000	0.000	0.000	0.000	0.000
218	A	349	LYS	1	0.953	0.971	71.789	0.003	0.003	0.000	0.000	0.000	0.000
219	A	350	PRO	0	-0.003	0.009	76.055	0.000	0.000	0.000	0.000	0.000	0.000
220	A	351	ASP	-1	-0.818	-0.899	78.920	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	352	LEU	0	-0.020	-0.014	76.848	0.000	0.000	0.000	0.000	0.000	0.000
222	A	353	ASP	-1	-0.817	-0.899	77.220	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	354	LYS	1	0.921	0.982	80.554	0.004	0.004	0.000	0.000	0.000	0.000
224	A	355	VAL	0	0.008	0.001	83.860	0.000	0.000	0.000	0.000	0.000	0.000
225	A	356	ILE	0	-0.035	-0.012	81.046	0.000	0.000	0.000	0.000	0.000	0.000
226	A	357	SER	0	-0.044	-0.028	83.338	0.000	0.000	0.000	0.000	0.000	0.000
227	A	358	LEU	0	-0.039	-0.004	85.766	0.000	0.000	0.000	0.000	0.000	0.000
228	A	359	LYS	1	0.934	0.972	89.126	0.001	0.001	0.000	0.000	0.000	0.000
229	A	360	GLU	-1	-0.896	-0.965	91.538	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	361	ALA	0	-0.006	0.017	90.311	0.000	0.000	0.000	0.000	0.000	0.000
231	A	362	ASN	0	0.076	0.030	92.105	0.000	0.000	0.000	0.000	0.000	0.000
232	A	363	VAL	0	0.039	0.016	89.579	0.000	0.000	0.000	0.000	0.000	0.000
233	A	364	LYS	1	0.833	0.906	88.563	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	365	LEU	0	-0.028	-0.001	87.220	0.000	0.000	0.000	0.000	0.000	0.000
235	A	366	ARG	1	0.832	0.917	85.536	0.001	0.001	0.000	0.000	0.000	0.000
236	A	367	ALA	0	0.050	0.025	83.963	0.000	0.000	0.000	0.000	0.000	0.000
237	A	368	ASN	0	0.044	0.022	82.647	0.000	0.000	0.000	0.000	0.000	0.000
238	A	369	ALA	0	0.026	0.002	81.463	0.000	0.000	0.000	0.000	0.000	0.000
239	A	370	LEU	0	-0.018	-0.005	79.291	0.000	0.000	0.000	0.000	0.000	0.000
240	A	371	ILE	0	0.016	0.033	77.852	0.000	0.000	0.000	0.000	0.000	0.000
241	A	372	LYS	1	0.847	0.932	76.552	0.002	0.002	0.000	0.000	0.000	0.000
242	A	373	ARG	1	0.771	0.860	75.402	0.001	0.001	0.000	0.000	0.000	0.000
243	A	374	GLY	0	0.061	0.033	73.673	0.000	0.000	0.000	0.000	0.000	0.000
244	A	375	SER	0	-0.016	-0.005	72.164	0.000	0.000	0.000	0.000	0.000	0.000
245	A	376	MET	0	-0.035	-0.003	70.692	0.000	0.000	0.000	0.000	0.000	0.000
246	A	377	TYR	0	0.006	-0.008	69.316	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	378	MET	0	0.012	0.026	66.719	0.000	0.000	0.000	0.000	0.000	0.000
248	A	379	GLN	0	-0.019	-0.005	65.929	0.000	0.000	0.000	0.000	0.000	0.000
249	A	380	GLN	0	-0.061	-0.043	64.638	0.000	0.000	0.000	0.000	0.000	0.000
250	A	381	GLN	0	-0.043	-0.024	61.133	0.000	0.000	0.000	0.000	0.000	0.000
251	A	382	GLN	0	-0.001	0.003	63.225	0.000	0.000	0.000	0.000	0.000	0.000
252	A	383	PRO	0	0.058	0.016	63.978	0.000	0.000	0.000	0.000	0.000	0.000
253	A	384	LEU	0	0.017	0.014	65.864	0.000	0.000	0.000	0.000	0.000	0.000
254	A	385	LEU	0	0.006	-0.002	68.825	0.000	0.000	0.000	0.000	0.000	0.000
255	A	386	SER	0	-0.030	-0.028	69.920	0.000	0.000	0.000	0.000	0.000	0.000
256	A	387	THR	0	-0.006	-0.017	70.209	0.000	0.000	0.000	0.000	0.000	0.000
257	A	388	GLN	0	-0.020	-0.012	71.941	0.000	0.000	0.000	0.000	0.000	0.000
258	A	389	ASP	-1	-0.790	-0.899	75.028	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	390	PHE	0	0.024	0.001	73.260	0.000	0.000	0.000	0.000	0.000	0.000
260	A	391	ASN	0	-0.011	0.004	76.006	0.000	0.000	0.000	0.000	0.000	0.000
261	A	392	MET	0	0.020	0.021	77.934	0.000	0.000	0.000	0.000	0.000	0.000
262	A	393	ALA	0	-0.009	-0.012	80.623	0.000	0.000	0.000	0.000	0.000	0.000
263	A	394	ALA	0	-0.003	-0.003	81.658	0.000	0.000	0.000	0.000	0.000	0.000
264	A	395	ASP	-1	-0.921	-0.947	82.340	0.003	0.003	0.000	0.000	0.000	0.000
265	A	396	ILE	0	-0.097	-0.055	84.003	0.000	0.000	0.000	0.000	0.000	0.000
266	A	397	ASP	-1	-0.822	-0.901	86.538	0.001	0.001	0.000	0.000	0.000	0.000
267	A	398	PRO	0	0.032	0.026	86.997	0.000	0.000	0.000	0.000	0.000	0.000
268	A	399	GLN	0	-0.036	0.003	87.935	0.000	0.000	0.000	0.000	0.000	0.000
269	A	400	ASN	0	0.042	-0.002	86.168	0.000	0.000	0.000	0.000	0.000	0.000
270	A	401	ALA	0	0.052	0.025	85.603	0.000	0.000	0.000	0.000	0.000	0.000
271	A	402	ASP	-1	-0.772	-0.868	83.166	0.000	0.000	0.000	0.000	0.000	0.000
272	A	403	VAL	0	0.011	-0.004	81.159	0.000	0.000	0.000	0.000	0.000	0.000
273	A	404	TYR	0	-0.015	-0.021	79.982	0.000	0.000	0.000	0.000	0.000	0.000
274	A	405	HIS	0	0.077	0.040	79.165	0.001	0.001	0.000	0.000	0.000	0.000
275	A	406	HIS	0	-0.081	-0.051	76.960	0.000	0.000	0.000	0.000	0.000	0.000
276	A	407	ARG	1	0.762	0.874	75.392	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	408	GLY	0	0.045	0.028	74.576	0.000	0.000	0.000	0.000	0.000	0.000
278	A	409	GLN	0	-0.037	-0.037	73.717	0.000	0.000	0.000	0.000	0.000	0.000
279	A	410	LEU	0	-0.007	0.008	69.122	0.000	0.000	0.000	0.000	0.000	0.000
280	A	411	LYS	1	0.805	0.879	69.814	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	412	ILE	0	0.027	0.021	69.498	0.000	0.000	0.000	0.000	0.000	0.000
282	A	413	LEU	0	-0.030	-0.010	66.932	0.000	0.000	0.000	0.000	0.000	0.000
283	A	414	LEU	0	-0.043	-0.038	65.293	0.000	0.000	0.000	0.000	0.000	0.000
284	A	415	ASP	-1	-0.830	-0.888	63.477	0.007	0.007	0.000	0.000	0.000	0.000
285	A	416	GLN	0	-0.015	0.021	66.166	0.000	0.000	0.000	0.000	0.000	0.000
286	A	417	VAL	0	0.023	-0.007	67.890	0.000	0.000	0.000	0.000	0.000	0.000
287	A	418	GLU	-1	-0.896	-0.955	70.141	0.007	0.007	0.000	0.000	0.000	0.000
288	A	419	GLU	-1	-0.834	-0.909	71.582	0.005	0.005	0.000	0.000	0.000	0.000
289	A	420	ALA	0	0.009	0.014	72.817	0.000	0.000	0.000	0.000	0.000	0.000
290	A	421	VAL	0	-0.023	-0.010	74.523	0.000	0.000	0.000	0.000	0.000	0.000
291	A	422	ALA	0	-0.007	-0.001	76.952	0.000	0.000	0.000	0.000	0.000	0.000
292	A	423	ASP	-1	-0.777	-0.866	77.779	0.003	0.003	0.000	0.000	0.000	0.000
293	A	424	PHE	0	0.020	-0.015	74.660	0.000	0.000	0.000	0.000	0.000	0.000
294	A	425	ASP	-1	-0.859	-0.925	80.187	0.005	0.005	0.000	0.000	0.000	0.000
295	A	426	GLU	-1	-0.752	-0.822	82.768	0.003	0.003	0.000	0.000	0.000	0.000
296	A	427	CYS	0	-0.086	-0.028	82.009	0.000	0.000	0.000	0.000	0.000	0.000
297	A	428	ILE	0	-0.048	-0.026	82.970	0.000	0.000	0.000	0.000	0.000	0.000
298	A	429	ARG	1	0.726	0.814	86.375	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	430	LEU	0	-0.027	-0.011	87.122	0.000	0.000	0.000	0.000	0.000	0.000
300	A	431	ARG	1	0.799	0.896	87.505	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	432	PRO	0	0.025	0.018	88.379	0.000	0.000	0.000	0.000	0.000	0.000
302	A	433	GLU	-1	-0.824	-0.911	89.999	0.002	0.002	0.000	0.000	0.000	0.000
303	A	434	SER	0	-0.023	-0.001	85.758	0.000	0.000	0.000	0.000	0.000	0.000
304	A	435	ALA	0	0.035	0.013	85.217	0.000	0.000	0.000	0.000	0.000	0.000
305	A	436	LEU	0	0.023	0.010	79.191	0.000	0.000	0.000	0.000	0.000	0.000
306	A	437	ALA	0	0.030	0.012	81.105	0.000	0.000	0.000	0.000	0.000	0.000
307	A	438	GLN	0	0.046	0.019	81.653	0.001	0.001	0.000	0.000	0.000	0.000
308	A	439	ALA	0	-0.005	0.002	79.060	0.000	0.000	0.000	0.000	0.000	0.000
309	A	440	GLN	0	-0.017	-0.017	76.975	0.000	0.000	0.000	0.000	0.000	0.000
310	A	441	LYS	1	0.873	0.928	76.697	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	442	CYS	0	-0.031	-0.002	76.818	0.000	0.000	0.000	0.000	0.000	0.000
312	A	443	PHE	0	0.027	0.000	69.074	0.000	0.000	0.000	0.000	0.000	0.000
313	A	444	ALA	0	0.004	0.004	72.687	0.000	0.000	0.000	0.000	0.000	0.000
314	A	445	LEU	0	-0.002	-0.001	73.000	0.000	0.000	0.000	0.000	0.000	0.000
315	A	446	TYR	0	-0.069	-0.065	66.811	0.001	0.001	0.000	0.000	0.000	0.000
316	A	447	ARG	1	0.785	0.864	65.741	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	448	GLN	0	0.038	0.029	68.408	0.000	0.000	0.000	0.000	0.000	0.000
318	A	449	ALA	0	-0.036	-0.025	69.357	0.001	0.001	0.000	0.000	0.000	0.000
319	A	450	TYR	0	-0.128	-0.092	62.516	0.001	0.001	0.000	0.000	0.000	0.000
320	A	451	THR	0	-0.013	-0.005	64.324	0.000	0.000	0.000	0.000	0.000	0.000
321	A	452	GLY	0	-0.025	0.007	64.468	0.001	0.001	0.000	0.000	0.000	0.000
322	A	453	ASN	0	0.005	-0.016	61.984	0.000	0.000	0.000	0.000	0.000	0.000
323	A	454	ASN	0	-0.037	-0.019	65.538	0.001	0.001	0.000	0.000	0.000	0.000
324	A	455	SER	0	0.072	0.030	68.182	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	456	SER	0	-0.013	-0.009	69.704	0.000	0.000	0.000	0.000	0.000	0.000
326	A	457	GLN	0	0.041	0.023	72.035	0.000	0.000	0.000	0.000	0.000	0.000
327	A	458	ILE	0	0.076	0.047	67.010	0.000	0.000	0.000	0.000	0.000	0.000
328	A	459	GLN	0	-0.017	-0.019	70.305	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	460	ALA	0	-0.054	-0.026	73.633	0.000	0.000	0.000	0.000	0.000	0.000
330	A	461	ALA	0	0.028	0.019	73.429	0.000	0.000	0.000	0.000	0.000	0.000
331	A	462	MET	0	-0.019	-0.006	70.829	0.000	0.000	0.000	0.000	0.000	0.000
332	A	463	LYS	1	0.953	0.971	74.887	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	464	GLY	0	0.040	0.029	78.290	0.000	0.000	0.000	0.000	0.000	0.000
334	A	465	PHE	0	0.055	0.015	73.301	0.000	0.000	0.000	0.000	0.000	0.000
335	A	466	GLU	-1	-0.781	-0.848	78.269	0.006	0.006	0.000	0.000	0.000	0.000
336	A	467	GLU	-1	-0.951	-0.972	80.884	0.005	0.005	0.000	0.000	0.000	0.000
337	A	468	VAL	0	-0.020	-0.017	81.091	0.000	0.000	0.000	0.000	0.000	0.000
338	A	469	ILE	0	0.020	0.010	78.683	0.000	0.000	0.000	0.000	0.000	0.000
339	A	470	LYS	1	0.848	0.917	83.142	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	471	LYS	1	0.862	0.946	85.423	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	472	PHE	0	-0.019	-0.006	85.065	0.000	0.000	0.000	0.000	0.000	0.000
342	A	473	PRO	0	0.053	0.036	84.990	0.000	0.000	0.000	0.000	0.000	0.000
343	A	474	ARG	1	0.948	0.975	85.095	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	475	CYS	0	-0.012	0.006	82.408	0.000	0.000	0.000	0.000	0.000	0.000
345	A	476	ALA	0	0.068	0.038	79.518	0.000	0.000	0.000	0.000	0.000	0.000
346	A	477	GLU	-1	-0.729	-0.856	75.137	0.002	0.002	0.000	0.000	0.000	0.000
347	A	478	GLY	0	0.018	0.000	76.933	0.000	0.000	0.000	0.000	0.000	0.000
348	A	479	TYR	0	-0.069	-0.043	77.176	0.000	0.000	0.000	0.000	0.000	0.000
349	A	480	ALA	0	0.048	0.024	73.643	0.000	0.000	0.000	0.000	0.000	0.000
350	A	481	LEU	0	-0.038	-0.020	72.472	0.000	0.000	0.000	0.000	0.000	0.000
351	A	482	TYR	0	-0.054	-0.055	72.375	0.001	0.001	0.000	0.000	0.000	0.000
352	A	483	ALA	0	0.036	0.016	71.550	0.000	0.000	0.000	0.000	0.000	0.000
353	A	484	GLN	0	-0.028	-0.008	68.130	0.000	0.000	0.000	0.000	0.000	0.000
354	A	485	ALA	0	0.042	0.023	67.775	0.000	0.000	0.000	0.000	0.000	0.000
355	A	486	LEU	0	-0.056	-0.032	68.462	0.001	0.001	0.000	0.000	0.000	0.000
356	A	487	THR	0	-0.048	-0.052	64.188	0.000	0.000	0.000	0.000	0.000	0.000
357	A	488	ASP	-1	-0.788	-0.839	63.554	0.007	0.007	0.000	0.000	0.000	0.000
358	A	489	GLN	0	-0.078	-0.035	63.718	0.001	0.001	0.000	0.000	0.000	0.000
359	A	490	GLN	0	-0.020	-0.012	59.451	0.001	0.001	0.000	0.000	0.000	0.000
360	A	491	GLN	0	-0.023	-0.002	64.286	0.000	0.000	0.000	0.000	0.000	0.000
361	A	492	PHE	0	0.020	-0.009	61.126	0.000	0.000	0.000	0.000	0.000	0.000
362	A	493	GLY	0	0.022	0.018	66.958	0.000	0.000	0.000	0.000	0.000	0.000
363	A	494	LYS	1	0.867	0.928	69.728	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	495	ALA	0	0.017	-0.004	68.872	0.000	0.000	0.000	0.000	0.000	0.000
365	A	496	ASP	-1	-0.824	-0.927	69.505	0.002	0.002	0.000	0.000	0.000	0.000
366	A	497	GLU	-1	-0.900	-0.935	71.213	0.003	0.003	0.000	0.000	0.000	0.000
367	A	498	MET	0	-0.092	-0.037	73.991	0.000	0.000	0.000	0.000	0.000	0.000
368	A	499	TYR	0	0.018	-0.002	68.127	0.000	0.000	0.000	0.000	0.000	0.000
369	A	500	ASP	-1	-0.791	-0.892	73.955	0.002	0.002	0.000	0.000	0.000	0.000
370	A	501	LYS	1	0.834	0.908	76.275	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	502	CYS	0	-0.086	-0.054	76.191	0.000	0.000	0.000	0.000	0.000	0.000
372	A	503	ILE	0	-0.004	0.009	73.975	0.000	0.000	0.000	0.000	0.000	0.000
373	A	504	ASP	-1	-0.874	-0.922	78.398	0.001	0.001	0.000	0.000	0.000	0.000
374	A	505	LEU	0	-0.137	-0.078	81.495	0.000	0.000	0.000	0.000	0.000	0.000
375	A	506	GLU	-1	-0.898	-0.957	79.998	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	507	PRO	0	0.010	0.010	79.408	0.000	0.000	0.000	0.000	0.000	0.000
377	A	508	ASP	-1	-0.863	-0.915	78.664	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	509	ASN	0	-0.046	-0.005	75.115	0.000	0.000	0.000	0.000	0.000	0.000
379	A	510	ALA	0	0.048	0.019	72.554	0.000	0.000	0.000	0.000	0.000	0.000
380	A	511	THR	0	-0.051	-0.041	70.293	0.000	0.000	0.000	0.000	0.000	0.000
381	A	512	THR	0	-0.015	-0.010	70.442	0.000	0.000	0.000	0.000	0.000	0.000
382	A	513	TYR	0	0.049	0.021	70.471	0.000	0.000	0.000	0.000	0.000	0.000
383	A	514	VAL	0	-0.031	-0.010	65.576	0.000	0.000	0.000	0.000	0.000	0.000
384	A	515	HIS	0	-0.003	-0.009	66.205	0.000	0.000	0.000	0.000	0.000	0.000
385	A	516	LYS	1	0.844	0.923	67.185	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	517	GLY	0	0.014	-0.001	65.266	0.000	0.000	0.000	0.000	0.000	0.000
387	A	518	LEU	0	0.004	-0.015	61.235	0.000	0.000	0.000	0.000	0.000	0.000
388	A	519	LEU	0	-0.019	0.024	62.037	0.001	0.001	0.000	0.000	0.000	0.000
389	A	520	GLN	0	0.050	0.028	62.299	0.001	0.001	0.000	0.000	0.000	0.000
390	A	521	LEU	0	-0.033	-0.022	57.875	0.000	0.000	0.000	0.000	0.000	0.000
391	A	522	GLN	0	-0.060	-0.038	57.787	0.001	0.001	0.000	0.000	0.000	0.000
392	A	523	TRP	0	-0.043	-0.011	59.654	0.001	0.001	0.000	0.000	0.000	0.000
393	A	524	LYS	1	0.891	0.927	58.111	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	525	GLN	0	-0.007	0.004	52.934	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	526	ASP	-1	-0.825	-0.896	57.065	0.002	0.002	0.000	0.000	0.000	0.000
396	A	527	LEU	0	-0.008	-0.026	54.242	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	528	ASP	-1	-0.824	-0.870	58.243	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	529	ARG	1	0.919	0.946	60.671	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	530	GLY	0	-0.006	-0.002	61.991	0.000	0.000	0.000	0.000	0.000	0.000
400	A	531	LEU	0	0.007	-0.004	59.018	0.000	0.000	0.000	0.000	0.000	0.000
401	A	532	GLU	-1	-0.925	-0.936	62.993	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	533	LEU	0	-0.011	-0.004	66.251	0.000	0.000	0.000	0.000	0.000	0.000
403	A	534	ILE	0	-0.001	-0.005	62.953	0.000	0.000	0.000	0.000	0.000	0.000
404	A	535	SER	0	-0.019	-0.024	65.480	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	536	LYS	1	0.891	0.957	67.575	0.002	0.002	0.000	0.000	0.000	0.000
406	A	537	ALA	0	0.008	-0.006	68.693	0.000	0.000	0.000	0.000	0.000	0.000
407	A	538	ILE	0	-0.057	-0.036	65.122	0.000	0.000	0.000	0.000	0.000	0.000
408	A	539	GLU	-1	-0.924	-0.961	69.736	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	540	ILE	0	-0.060	-0.012	72.766	0.000	0.000	0.000	0.000	0.000	0.000
410	A	541	ASP	-1	-0.787	-0.874	73.221	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	542	ASN	0	0.015	0.022	70.769	0.000	0.000	0.000	0.000	0.000	0.000
412	A	543	LYS	1	0.877	0.931	70.279	0.005	0.005	0.000	0.000	0.000	0.000
413	A	544	CYS	0	-0.004	0.011	69.498	0.000	0.000	0.000	0.000	0.000	0.000
414	A	545	ASP	-1	-0.831	-0.897	65.245	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	546	PHE	0	0.045	0.016	63.069	0.000	0.000	0.000	0.000	0.000	0.000
416	A	547	ALA	0	0.042	0.033	64.027	0.000	0.000	0.000	0.000	0.000	0.000
417	A	548	TYR	0	-0.053	-0.047	62.867	0.000	0.000	0.000	0.000	0.000	0.000
418	A	549	GLU	-1	-0.896	-0.958	59.565	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	550	THR	0	0.019	-0.008	59.115	0.000	0.000	0.000	0.000	0.000	0.000
420	A	551	MET	0	0.008	0.014	59.179	0.000	0.000	0.000	0.000	0.000	0.000
421	A	552	GLY	0	0.023	0.006	57.336	0.000	0.000	0.000	0.000	0.000	0.000
422	A	553	THR	0	-0.042	-0.042	54.662	0.000	0.000	0.000	0.000	0.000	0.000
423	A	554	ILE	0	0.021	0.021	54.552	0.000	0.000	0.000	0.000	0.000	0.000
424	A	555	GLU	-1	-0.790	-0.886	54.795	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	556	VAL	0	-0.037	-0.013	49.723	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	557	GLN	0	-0.015	0.014	50.324	0.000	0.000	0.000	0.000	0.000	0.000
427	A	558	ARG	1	0.778	0.855	50.848	0.003	0.003	0.000	0.000	0.000	0.000
428	A	559	GLY	0	-0.005	0.004	48.893	0.000	0.000	0.000	0.000	0.000	0.000
429	A	560	ASN	0	-0.086	-0.041	49.346	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	561	MET	0	0.030	0.008	46.731	0.000	0.000	0.000	0.000	0.000	0.000
431	A	562	GLU	-1	-0.880	-0.943	49.531	-0.016	-0.016	0.000	0.000	0.000	0.000
432	A	563	LYS	1	0.862	0.925	53.072	0.007	0.007	0.000	0.000	0.000	0.000
433	A	564	ALA	0	0.014	0.010	53.025	0.001	0.001	0.000	0.000	0.000	0.000
434	A	565	ILE	0	0.019	0.002	50.234	0.000	0.000	0.000	0.000	0.000	0.000
435	A	566	ASP	-1	-0.835	-0.888	54.820	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	567	MET	0	-0.043	-0.003	58.192	0.001	0.001	0.000	0.000	0.000	0.000
437	A	568	PHE	0	0.072	0.020	53.442	0.000	0.000	0.000	0.000	0.000	0.000
438	A	569	ASN	0	-0.056	-0.044	56.146	0.000	0.000	0.000	0.000	0.000	0.000
439	A	570	LYS	1	0.792	0.889	59.690	0.010	0.010	0.000	0.000	0.000	0.000
440	A	571	ALA	0	0.045	0.033	60.915	0.000	0.000	0.000	0.000	0.000	0.000
441	A	572	ILE	0	-0.006	-0.009	57.247	0.000	0.000	0.000	0.000	0.000	0.000
442	A	573	ASN	0	-0.093	-0.061	61.919	0.000	0.000	0.000	0.000	0.000	0.000
443	A	574	LEU	0	0.026	0.028	65.100	0.000	0.000	0.000	0.000	0.000	0.000
444	A	575	ALA	0	-0.007	0.018	63.390	0.001	0.001	0.000	0.000	0.000	0.000
445	A	576	LYS	1	0.887	0.927	65.532	0.004	0.004	0.000	0.000	0.000	0.000
446	A	577	SER	0	-0.001	-0.011	64.717	0.000	0.000	0.000	0.000	0.000	0.000
447	A	578	GLU	-1	-0.885	-0.962	60.712	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	579	MET	0	-0.046	-0.020	60.126	0.000	0.000	0.000	0.000	0.000	0.000
449	A	580	GLU	-1	-0.743	-0.841	59.805	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	581	MET	0	-0.001	0.007	59.671	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	582	ALA	0	-0.056	-0.036	56.004	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	583	HIS	0	-0.086	-0.036	54.923	0.000	0.000	0.000	0.000	0.000	0.000
453	A	584	LEU	0	0.065	0.022	55.089	0.000	0.000	0.000	0.000	0.000	0.000
454	A	585	TYR	0	0.024	-0.002	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	586	SER	0	-0.015	0.003	50.861	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	587	LEU	0	0.011	0.016	50.214	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	588	CYS	0	-0.044	-0.024	50.957	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	589	ASP	-1	-0.784	-0.880	47.790	-0.018	-0.018	0.000	0.000	0.000	0.000
459	A	590	ALA	0	0.005	0.009	46.091	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	591	ALA	0	0.045	0.024	46.075	0.000	0.000	0.000	0.000	0.000	0.000
461	A	592	HIS	0	0.002	0.010	46.831	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	593	ALA	0	-0.014	-0.002	42.399	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	594	GLN	0	-0.006	-0.033	41.981	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	595	THR	0	0.023	0.009	42.729	0.000	0.000	0.000	0.000	0.000	0.000
465	A	596	GLU	-1	-0.866	-0.923	40.828	-0.030	-0.030	0.000	0.000	0.000	0.000
466	A	597	VAL	0	-0.037	-0.032	37.098	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	598	ALA	0	0.029	0.024	38.170	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	599	LYS	1	0.779	0.883	39.262	0.027	0.027	0.000	0.000	0.000	0.000
469	A	600	LYS	1	0.845	0.940	34.537	0.032	0.032	0.000	0.000	0.000	0.000
470	A	1	NME	0	0.008	0.010	34.251	0.000	0.000	0.000	0.000	0.000	0.000
471	B	38	ACE	0	0.010	-0.004	50.250	0.000	0.000	0.000	0.000	0.000	0.000
472	B	39	PRO	0	-0.018	-0.010	49.349	0.000	0.000	0.000	0.000	0.000	0.000
473	B	40	LYS	1	0.898	0.944	47.076	0.001	0.001	0.000	0.000	0.000	0.000
474	B	41	VAL	0	0.012	0.004	51.389	0.000	0.000	0.000	0.000	0.000	0.000
475	B	42	TYR	0	-0.019	-0.009	53.091	-0.001	-0.001	0.000	0.000	0.000	0.000
476	B	43	PRO	0	0.009	0.005	56.494	0.001	0.001	0.000	0.000	0.000	0.000
477	B	44	ILE	0	0.000	-0.002	59.516	0.000	0.000	0.000	0.000	0.000	0.000
478	B	45	ILE	0	-0.013	-0.006	59.337	0.000	0.000	0.000	0.000	0.000	0.000
479	B	46	LEU	0	0.011	0.013	63.820	0.000	0.000	0.000	0.000	0.000	0.000
480	B	47	ARG	1	0.868	0.927	65.216	0.002	0.002	0.000	0.000	0.000	0.000
481	B	48	LEU	0	-0.018	-0.018	69.633	0.000	0.000	0.000	0.000	0.000	0.000
482	B	49	GLY	0	0.045	0.011	73.095	0.000	0.000	0.000	0.000	0.000	0.000
483	B	50	SER	0	-0.023	-0.005	72.242	0.000	0.000	0.000	0.000	0.000	0.000
484	B	51	PRO	0	0.048	0.030	73.697	0.000	0.000	0.000	0.000	0.000	0.000
485	B	52	LEU	0	0.047	0.017	70.918	0.000	0.000	0.000	0.000	0.000	0.000
486	B	53	SER	0	-0.004	-0.040	70.609	0.000	0.000	0.000	0.000	0.000	0.000
487	B	54	LEU	0	-0.005	0.010	68.424	0.000	0.000	0.000	0.000	0.000	0.000
488	B	55	ASN	0	-0.005	-0.010	67.666	-0.001	-0.001	0.000	0.000	0.000	0.000
489	B	56	MET	0	-0.009	-0.001	65.672	0.000	0.000	0.000	0.000	0.000	0.000
490	B	57	ALA	0	0.021	0.033	64.803	0.000	0.000	0.000	0.000	0.000	0.000
491	B	58	ARG	1	0.827	0.892	62.110	0.003	0.003	0.000	0.000	0.000	0.000
492	B	59	LYS	1	0.871	0.935	61.348	-0.003	-0.003	0.000	0.000	0.000	0.000
493	B	60	THR	0	-0.003	0.002	60.203	0.001	0.001	0.000	0.000	0.000	0.000
494	B	61	LEU	0	-0.007	-0.001	58.289	0.000	0.000	0.000	0.000	0.000	0.000
495	B	62	ASN	0	0.022	0.010	56.353	0.000	0.000	0.000	0.000	0.000	0.000
496	B	63	SER	0	-0.040	-0.018	54.297	0.000	0.000	0.000	0.000	0.000	0.000
497	B	64	LEU	0	0.017	0.000	53.595	0.000	0.000	0.000	0.000	0.000	0.000
498	B	65	GLU	-1	-0.790	-0.908	53.629	-0.004	-0.004	0.000	0.000	0.000	0.000
499	B	66	ASP	-1	-0.889	-0.914	49.223	0.001	0.001	0.000	0.000	0.000	0.000
500	B	67	LYS	1	0.853	0.912	48.116	-0.005	-0.005	0.000	0.000	0.000	0.000
501	B	68	ALA	0	0.034	0.025	49.152	0.000	0.000	0.000	0.000	0.000	0.000
502	B	69	PHE	0	-0.002	-0.005	46.330	-0.001	-0.001	0.000	0.000	0.000	0.000
503	B	70	GLN	0	-0.035	-0.013	43.803	0.000	0.000	0.000	0.000	0.000	0.000
504	B	71	LEU	0	-0.052	-0.018	44.933	0.001	0.001	0.000	0.000	0.000	0.000
505	B	72	THR	0	0.040	0.007	45.333	-0.001	-0.001	0.000	0.000	0.000	0.000
506	B	73	PRO	0	0.003	-0.010	44.950	0.000	0.000	0.000	0.000	0.000	0.000
507	B	74	ILE	0	-0.020	-0.005	41.699	0.000	0.000	0.000	0.000	0.000	0.000
508	B	75	ALA	0	-0.044	-0.017	40.740	-0.001	-0.001	0.000	0.000	0.000	0.000
509	B	76	VAL	0	-0.050	-0.023	40.548	0.002	0.002	0.000	0.000	0.000	0.000
510	B	77	NME	0	-0.002	0.018	40.010	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:109:ASN )