FMO DATABASE

FMODB ID: 43NJN

Calculation Name: 4HM9-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYA6

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	515
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9807839.33451
FMO2-HF: Nuclear repulsion	9596732.074968
FMO2-HF: Total energy	-211107.259543
FMO2-MP2: Total energy	-211712.325929

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:49:ACE )

Summations of interaction energy for fragment #1(A:49:ACE )

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.
-1.329	-0.149	-0.008	-0.537	-0.635	-0.002

Interaction energy analysis for fragmet #1(A:49:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.048

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	51	GLU	-1	-0.890	-0.946	3.813	-0.281	0.899	-0.008	-0.537	-0.635	-0.002
4	A	52	ALA	0	-0.056	-0.001	7.022	0.206	0.206	0.000	0.000	0.000	0.000
5	A	53	ASP	-1	-0.881	-0.956	10.255	-0.179	-0.179	0.000	0.000	0.000	0.000
6	A	54	ASP	-1	-0.948	-0.980	10.817	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	55	ASP	-1	-0.969	-1.009	12.458	-0.491	-0.491	0.000	0.000	0.000	0.000
8	A	56	LYS	1	0.976	1.004	14.698	0.390	0.390	0.000	0.000	0.000	0.000
9	A	57	LYS	1	0.931	0.969	15.027	0.204	0.204	0.000	0.000	0.000	0.000
10	A	58	ARG	1	0.890	0.946	13.052	0.350	0.350	0.000	0.000	0.000	0.000
11	A	59	LEU	0	0.051	0.039	18.129	0.013	0.013	0.000	0.000	0.000	0.000
12	A	60	LEU	0	0.029	0.003	20.406	0.017	0.017	0.000	0.000	0.000	0.000
13	A	61	GLN	0	-0.062	-0.019	21.510	0.006	0.006	0.000	0.000	0.000	0.000
14	A	62	ILE	0	-0.032	-0.026	21.281	0.010	0.010	0.000	0.000	0.000	0.000
15	A	63	ILE	0	-0.009	-0.016	24.473	0.005	0.005	0.000	0.000	0.000	0.000
16	A	64	ASP	-1	-0.919	-0.939	26.378	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	65	ARG	1	0.805	0.917	26.141	0.104	0.104	0.000	0.000	0.000	0.000
18	A	66	ASP	-1	-0.934	-0.968	28.714	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	67	GLY	0	0.004	-0.008	32.332	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	68	GLU	-1	-1.058	-1.023	34.015	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	69	GLU	-1	-0.907	-0.939	37.322	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	70	GLU	-1	-1.062	-1.075	41.053	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	71	GLU	-1	-0.918	-0.909	44.077	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	72	GLU	-1	-1.118	-1.066	45.442	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	73	GLU	-1	-0.875	-0.914	46.183	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	74	GLU	-1	-0.894	-0.930	46.353	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	75	GLU	-1	-1.078	-1.084	49.251	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	76	PRO	0	-0.063	-0.032	50.873	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	77	LEU	0	0.020	0.010	47.926	0.000	0.000	0.000	0.000	0.000	0.000
30	A	78	ASP	-1	-0.742	-0.861	50.459	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.889	-0.975	50.511	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	80	SER	0	-0.138	-0.085	48.385	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	81	SER	0	0.030	0.007	46.267	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	82	VAL	0	0.070	0.040	45.323	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	83	LYS	1	0.882	0.950	45.314	0.032	0.032	0.000	0.000	0.000	0.000
36	A	84	LYS	1	0.918	0.963	40.360	0.043	0.043	0.000	0.000	0.000	0.000
37	A	85	MET	0	0.040	0.031	40.974	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	86	ILE	0	0.077	0.033	40.777	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	87	LEU	0	-0.041	-0.014	38.648	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	88	THR	0	-0.065	-0.036	35.654	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	89	PHE	0	0.070	0.039	36.054	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	90	GLU	-1	-0.835	-0.908	36.908	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	91	LYS	1	0.823	0.916	32.682	0.063	0.063	0.000	0.000	0.000	0.000
44	A	92	ARG	1	0.923	0.951	31.979	0.071	0.071	0.000	0.000	0.000	0.000
45	A	93	SER	0	0.049	0.036	32.048	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	94	TYR	0	-0.016	-0.002	31.684	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	95	LYS	1	0.933	0.966	24.048	0.146	0.146	0.000	0.000	0.000	0.000
48	A	96	ASN	0	0.020	0.012	27.935	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	97	GLN	0	0.046	0.030	28.722	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	98	GLU	-1	-0.953	-0.977	26.198	-0.147	-0.147	0.000	0.000	0.000	0.000
51	A	99	LEU	0	-0.082	-0.064	22.643	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	100	ARG	1	0.918	0.956	24.196	0.112	0.112	0.000	0.000	0.000	0.000
53	A	101	ILE	0	-0.031	0.000	26.484	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	102	LYS	1	0.836	0.926	20.693	0.194	0.194	0.000	0.000	0.000	0.000
55	A	103	PHE	0	-0.067	-0.054	17.550	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	104	PRO	0	0.055	0.038	21.747	0.001	0.001	0.000	0.000	0.000	0.000
57	A	105	ASP	-1	-0.915	-0.954	21.229	-0.193	-0.193	0.000	0.000	0.000	0.000
58	A	106	ASN	0	-0.124	-0.063	16.820	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	107	PRO	0	0.094	0.032	20.214	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	108	GLU	-1	-0.887	-0.960	17.658	-0.325	-0.325	0.000	0.000	0.000	0.000
61	A	109	LYS	1	0.850	0.933	14.926	0.416	0.416	0.000	0.000	0.000	0.000
62	A	110	PHE	0	-0.003	-0.001	20.053	0.011	0.011	0.000	0.000	0.000	0.000
63	A	111	MET	0	0.036	0.035	23.432	0.018	0.018	0.000	0.000	0.000	0.000
64	A	112	GLU	-1	-0.915	-0.959	23.020	-0.151	-0.151	0.000	0.000	0.000	0.000
65	A	113	SER	0	-0.062	-0.031	25.673	0.009	0.009	0.000	0.000	0.000	0.000
66	A	114	GLU	-1	-0.762	-0.872	27.615	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	115	LEU	0	0.011	0.011	28.297	0.006	0.006	0.000	0.000	0.000	0.000
68	A	116	ASP	-1	-0.868	-0.925	29.453	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	117	LEU	0	-0.092	-0.058	31.450	0.007	0.007	0.000	0.000	0.000	0.000
70	A	118	ASN	0	-0.018	-0.020	33.302	0.009	0.009	0.000	0.000	0.000	0.000
71	A	119	ASP	-1	-0.849	-0.921	33.158	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	120	ILE	0	-0.089	-0.053	36.004	0.004	0.004	0.000	0.000	0.000	0.000
73	A	121	ILE	0	-0.016	-0.012	37.654	0.004	0.004	0.000	0.000	0.000	0.000
74	A	122	GLN	0	0.046	0.028	38.594	0.006	0.006	0.000	0.000	0.000	0.000
75	A	123	GLU	-1	-0.960	-0.965	39.202	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	124	MET	0	-0.071	-0.050	41.862	0.002	0.002	0.000	0.000	0.000	0.000
77	A	125	HIS	0	0.009	0.005	44.026	0.000	0.000	0.000	0.000	0.000	0.000
78	A	126	VAL	0	0.005	0.012	46.040	0.002	0.002	0.000	0.000	0.000	0.000
79	A	127	VAL	0	-0.056	-0.019	46.768	0.002	0.002	0.000	0.000	0.000	0.000
80	A	128	ALA	0	0.026	0.015	49.526	0.001	0.001	0.000	0.000	0.000	0.000
81	A	129	THR	0	-0.071	-0.049	51.555	0.002	0.002	0.000	0.000	0.000	0.000
82	A	130	MET	0	-0.037	-0.003	53.300	0.002	0.002	0.000	0.000	0.000	0.000
83	A	131	PRO	0	0.087	0.042	54.237	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	132	ASP	-1	-0.901	-0.957	55.877	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	133	LEU	0	-0.082	-0.042	51.893	0.000	0.000	0.000	0.000	0.000	0.000
86	A	134	TYR	0	0.053	0.026	51.981	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	135	HIS	0	-0.025	-0.009	52.461	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	136	LEU	0	-0.010	-0.004	49.485	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	137	LEU	0	0.015	0.006	46.608	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	138	VAL	0	0.009	0.017	48.094	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	139	GLU	-1	-0.963	-0.986	49.732	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	140	LEU	0	-0.122	-0.068	45.431	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	141	ASN	0	-0.084	-0.045	44.746	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	142	ALA	0	0.104	0.064	43.673	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	143	VAL	0	0.046	0.020	44.348	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	144	GLN	0	-0.050	-0.027	44.036	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	145	SER	0	-0.057	-0.050	40.450	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	146	LEU	0	0.011	0.001	41.061	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	147	LEU	0	0.015	0.011	42.609	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	148	GLY	0	-0.022	0.001	41.014	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	149	LEU	0	-0.052	-0.028	36.251	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	150	LEU	0	0.041	0.028	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	151	GLY	0	-0.040	-0.015	39.831	0.000	0.000	0.000	0.000	0.000	0.000
104	A	152	HIS	0	-0.050	-0.013	31.817	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	153	ASP	-1	-0.943	-0.991	32.144	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	154	ASN	0	-0.124	-0.077	31.587	0.003	0.003	0.000	0.000	0.000	0.000
107	A	155	THR	0	0.018	0.004	33.687	0.004	0.004	0.000	0.000	0.000	0.000
108	A	156	ASP	-1	-0.868	-0.936	34.253	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	157	VAL	0	-0.076	-0.034	33.858	0.003	0.003	0.000	0.000	0.000	0.000
110	A	158	SER	0	-0.006	-0.001	36.806	0.003	0.003	0.000	0.000	0.000	0.000
111	A	159	ILE	0	0.027	0.013	39.769	0.005	0.005	0.000	0.000	0.000	0.000
112	A	160	ALA	0	0.039	0.024	39.043	0.003	0.003	0.000	0.000	0.000	0.000
113	A	161	VAL	0	-0.010	-0.013	40.432	0.003	0.003	0.000	0.000	0.000	0.000
114	A	162	VAL	0	-0.049	-0.021	42.879	0.003	0.003	0.000	0.000	0.000	0.000
115	A	163	ASP	-1	-0.897	-0.952	44.429	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	164	LEU	0	0.024	0.020	43.586	0.002	0.002	0.000	0.000	0.000	0.000
117	A	165	LEU	0	-0.060	-0.044	46.241	0.002	0.002	0.000	0.000	0.000	0.000
118	A	166	GLN	0	-0.021	-0.009	48.666	0.003	0.003	0.000	0.000	0.000	0.000
119	A	167	GLU	-1	-0.880	-0.926	49.215	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	168	LEU	0	-0.065	-0.032	47.981	0.002	0.002	0.000	0.000	0.000	0.000
121	A	169	THR	0	-0.109	-0.069	51.806	0.002	0.002	0.000	0.000	0.000	0.000
122	A	170	ASP	-1	-0.828	-0.901	54.553	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	171	ILE	0	0.012	-0.001	56.345	0.001	0.001	0.000	0.000	0.000	0.000
124	A	172	ASP	-1	-0.969	-0.990	60.046	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	173	THR	0	-0.004	0.003	54.962	0.000	0.000	0.000	0.000	0.000	0.000
126	A	174	LEU	0	-0.044	-0.028	56.570	0.000	0.000	0.000	0.000	0.000	0.000
127	A	175	HIS	0	-0.034	-0.022	59.456	0.000	0.000	0.000	0.000	0.000	0.000
128	A	176	GLU	-1	-0.988	-0.984	58.769	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	177	SER	0	-0.063	-0.037	59.518	0.001	0.001	0.000	0.000	0.000	0.000
130	A	178	GLU	-1	-0.948	-0.971	60.973	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	179	GLU	-1	-0.930	-0.969	61.200	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	180	GLY	0	-0.012	-0.009	58.032	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	181	ALA	0	0.008	0.003	57.106	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	182	GLU	-1	-0.969	-0.982	58.232	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	183	VAL	0	0.004	0.009	55.064	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	184	LEU	0	0.006	0.003	51.411	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	185	ILE	0	0.001	-0.012	54.167	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	186	ASP	-1	-0.803	-0.900	56.280	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	187	ALA	0	-0.028	-0.008	51.630	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	188	LEU	0	-0.040	-0.026	50.313	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	189	VAL	0	-0.009	0.001	52.545	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	190	ASP	-1	-0.926	-0.956	54.343	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	191	GLY	0	-0.097	-0.044	50.208	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	192	GLN	0	-0.104	-0.058	49.530	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	193	VAL	0	0.089	0.041	49.391	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	194	VAL	0	0.011	0.015	49.865	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	195	ALA	0	0.005	-0.001	50.609	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	196	LEU	0	-0.028	-0.011	44.635	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	197	LEU	0	0.028	0.009	46.141	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	198	VAL	0	-0.009	0.004	47.559	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	199	GLN	0	-0.061	-0.031	43.327	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	200	ASN	0	-0.002	-0.017	42.135	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	201	LEU	0	0.037	0.027	43.660	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	202	GLU	-1	-1.028	-1.016	45.412	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	203	ARG	1	0.755	0.896	37.363	0.074	0.074	0.000	0.000	0.000	0.000
156	A	204	LEU	0	-0.006	0.021	40.986	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	205	ASP	-1	-0.859	-0.891	41.202	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	206	GLU	-1	-0.753	-0.872	43.104	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	207	SER	0	-0.220	-0.138	43.262	0.002	0.002	0.000	0.000	0.000	0.000
160	A	208	VAL	0	-0.006	-0.002	39.334	0.001	0.001	0.000	0.000	0.000	0.000
161	A	209	LYS	1	0.949	0.956	42.434	0.045	0.045	0.000	0.000	0.000	0.000
162	A	210	GLU	-1	-0.882	-0.935	39.495	-0.061	-0.061	0.000	0.000	0.000	0.000
163	A	211	GLU	-1	-0.807	-0.911	38.907	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	212	ALA	0	-0.065	-0.036	43.089	0.002	0.002	0.000	0.000	0.000	0.000
165	A	213	ASP	-1	-0.879	-0.948	45.354	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	214	GLY	0	0.053	0.033	44.967	0.001	0.001	0.000	0.000	0.000	0.000
167	A	215	VAL	0	-0.043	-0.005	45.864	0.001	0.001	0.000	0.000	0.000	0.000
168	A	216	HIS	0	-0.037	-0.018	48.591	0.002	0.002	0.000	0.000	0.000	0.000
169	A	217	ASN	0	0.089	0.030	46.708	0.003	0.003	0.000	0.000	0.000	0.000
170	A	218	THR	0	-0.039	-0.041	47.905	0.000	0.000	0.000	0.000	0.000	0.000
171	A	219	LEU	0	-0.107	-0.071	50.168	0.001	0.001	0.000	0.000	0.000	0.000
172	A	220	ALA	0	0.080	0.038	52.806	0.001	0.001	0.000	0.000	0.000	0.000
173	A	221	ILE	0	0.005	0.025	49.057	0.001	0.001	0.000	0.000	0.000	0.000
174	A	222	VAL	0	-0.064	-0.045	53.652	0.001	0.001	0.000	0.000	0.000	0.000
175	A	223	GLU	-1	-0.896	-0.895	56.195	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	224	ASN	0	0.067	0.053	55.035	0.002	0.002	0.000	0.000	0.000	0.000
177	A	225	MET	0	-0.048	-0.033	55.035	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	ALA	0	-0.046	-0.015	58.623	0.001	0.001	0.000	0.000	0.000	0.000
179	A	227	GLU	-1	-0.931	-0.956	61.444	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	228	PHE	0	-0.023	-0.015	60.698	0.001	0.001	0.000	0.000	0.000	0.000
181	A	229	ARG	1	0.842	0.893	60.418	0.030	0.030	0.000	0.000	0.000	0.000
182	A	230	PRO	0	0.030	0.021	62.648	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	231	GLU	-1	-0.945	-0.989	64.700	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	232	MET	0	0.013	0.023	57.431	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	233	CYS	0	-0.021	0.001	60.365	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	234	THR	0	-0.010	-0.005	61.594	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	GLU	-1	-0.885	-0.950	58.880	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	236	GLY	0	0.051	0.018	56.829	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	237	ALA	0	-0.065	-0.033	56.852	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	238	GLN	0	-0.065	-0.044	58.477	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	239	GLN	0	0.000	0.017	53.753	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	240	GLY	0	-0.009	-0.006	53.306	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	241	LEU	0	0.096	0.058	53.922	0.000	0.000	0.000	0.000	0.000	0.000
194	A	242	LEU	0	0.034	0.012	55.364	0.000	0.000	0.000	0.000	0.000	0.000
195	A	243	GLN	0	-0.028	-0.029	54.760	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	TRP	0	0.040	0.021	49.332	0.002	0.002	0.000	0.000	0.000	0.000
197	A	245	LEU	0	0.059	0.028	54.287	0.000	0.000	0.000	0.000	0.000	0.000
198	A	246	LEU	0	-0.021	-0.005	56.740	0.001	0.001	0.000	0.000	0.000	0.000
199	A	247	LYS	1	0.873	0.932	52.671	0.040	0.040	0.000	0.000	0.000	0.000
200	A	248	ARG	1	0.814	0.891	51.567	0.039	0.039	0.000	0.000	0.000	0.000
201	A	249	LEU	0	0.005	0.011	54.678	0.001	0.001	0.000	0.000	0.000	0.000
202	A	250	LYS	1	0.877	0.922	56.970	0.034	0.034	0.000	0.000	0.000	0.000
203	A	251	ALA	0	0.001	0.014	53.095	0.000	0.000	0.000	0.000	0.000	0.000
204	A	252	LYS	1	0.843	0.919	54.546	0.033	0.033	0.000	0.000	0.000	0.000
205	A	253	MET	0	0.036	0.021	50.112	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	254	PRO	0	-0.055	-0.040	52.867	0.002	0.002	0.000	0.000	0.000	0.000
207	A	255	PHE	0	-0.007	-0.004	55.500	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	256	ASP	-1	-0.792	-0.892	52.424	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	257	ALA	0	0.016	-0.015	54.758	0.001	0.001	0.000	0.000	0.000	0.000
210	A	258	ASN	0	0.077	0.038	50.073	0.002	0.002	0.000	0.000	0.000	0.000
211	A	259	LYS	1	0.840	0.940	54.459	0.031	0.031	0.000	0.000	0.000	0.000
212	A	260	LEU	0	-0.032	-0.032	57.106	0.001	0.001	0.000	0.000	0.000	0.000
213	A	261	TYR	0	0.059	0.004	54.709	0.000	0.000	0.000	0.000	0.000	0.000
214	A	262	CYS	0	-0.004	0.008	55.233	0.000	0.000	0.000	0.000	0.000	0.000
215	A	263	SER	0	-0.150	-0.102	58.036	0.001	0.001	0.000	0.000	0.000	0.000
216	A	264	GLU	-1	-0.888	-0.947	60.844	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	265	VAL	0	0.083	0.046	57.265	0.001	0.001	0.000	0.000	0.000	0.000
218	A	266	LEU	0	-0.060	-0.037	60.589	0.000	0.000	0.000	0.000	0.000	0.000
219	A	267	ALA	0	-0.028	-0.025	62.238	0.001	0.001	0.000	0.000	0.000	0.000
220	A	268	ILE	0	0.078	0.049	61.900	0.001	0.001	0.000	0.000	0.000	0.000
221	A	269	LEU	0	0.003	0.006	59.116	0.000	0.000	0.000	0.000	0.000	0.000
222	A	270	LEU	0	-0.075	-0.043	63.722	0.001	0.001	0.000	0.000	0.000	0.000
223	A	271	GLN	0	-0.021	-0.006	67.020	0.001	0.001	0.000	0.000	0.000	0.000
224	A	272	ASP	-1	-0.961	-0.981	69.219	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	273	ASN	0	0.056	0.029	65.926	0.000	0.000	0.000	0.000	0.000	0.000
226	A	274	ASP	-1	-0.897	-0.973	68.964	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	275	GLU	-1	-0.924	-0.949	65.894	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	276	ASN	0	0.040	-0.009	63.464	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	277	ARG	1	0.804	0.912	65.802	0.022	0.022	0.000	0.000	0.000	0.000
230	A	278	GLU	-1	-0.827	-0.928	68.451	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	279	LEU	0	0.033	0.039	60.776	0.000	0.000	0.000	0.000	0.000	0.000
232	A	280	LEU	0	-0.012	-0.010	63.956	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	281	GLY	0	-0.033	-0.028	65.019	0.000	0.000	0.000	0.000	0.000	0.000
234	A	282	GLU	-1	-0.982	-0.995	64.413	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	283	LEU	0	-0.066	-0.021	59.521	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	284	ASP	-1	-0.961	-0.977	62.146	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	285	GLY	0	0.072	0.025	63.658	0.000	0.000	0.000	0.000	0.000	0.000
238	A	286	ILE	0	-0.040	-0.035	64.566	0.000	0.000	0.000	0.000	0.000	0.000
239	A	287	ASP	-1	-0.848	-0.926	66.037	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	288	VAL	0	-0.056	-0.014	61.004	0.000	0.000	0.000	0.000	0.000	0.000
241	A	289	LEU	0	0.039	0.011	64.067	0.000	0.000	0.000	0.000	0.000	0.000
242	A	290	LEU	0	-0.032	-0.012	66.339	0.001	0.001	0.000	0.000	0.000	0.000
243	A	291	GLN	0	-0.029	-0.020	61.667	0.000	0.000	0.000	0.000	0.000	0.000
244	A	292	GLN	0	0.036	0.045	60.830	0.000	0.000	0.000	0.000	0.000	0.000
245	A	293	LEU	0	0.041	0.032	65.077	0.001	0.001	0.000	0.000	0.000	0.000
246	A	294	SER	0	-0.152	-0.087	67.628	0.001	0.001	0.000	0.000	0.000	0.000
247	A	295	VAL	0	0.006	0.003	64.339	0.001	0.001	0.000	0.000	0.000	0.000
248	A	296	PHE	0	0.034	0.019	65.088	0.001	0.001	0.000	0.000	0.000	0.000
249	A	297	LYS	1	0.889	0.958	70.360	0.021	0.021	0.000	0.000	0.000	0.000
250	A	298	ARG	1	0.892	0.939	72.619	0.018	0.018	0.000	0.000	0.000	0.000
251	A	299	HIS	0	-0.015	-0.012	69.855	0.001	0.001	0.000	0.000	0.000	0.000
252	A	300	ASN	0	0.027	0.005	71.398	0.000	0.000	0.000	0.000	0.000	0.000
253	A	301	PRO	0	0.053	0.028	66.867	0.000	0.000	0.000	0.000	0.000	0.000
254	A	302	SER	0	-0.050	-0.005	64.234	0.001	0.001	0.000	0.000	0.000	0.000
255	A	303	THR	0	0.027	0.014	61.688	0.001	0.001	0.000	0.000	0.000	0.000
256	A	304	ALA	0	-0.048	-0.035	65.086	0.001	0.001	0.000	0.000	0.000	0.000
257	A	305	GLU	-1	-0.809	-0.915	60.590	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	306	GLU	-1	-0.855	-0.921	63.123	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	307	GLN	0	-0.095	-0.077	64.167	0.001	0.001	0.000	0.000	0.000	0.000
260	A	308	GLU	-1	-0.889	-0.942	64.946	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	309	MET	0	0.069	0.059	61.905	0.000	0.000	0.000	0.000	0.000	0.000
262	A	310	MET	0	-0.091	-0.051	64.660	0.000	0.000	0.000	0.000	0.000	0.000
263	A	311	GLU	-1	-0.913	-0.977	67.626	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	312	ASN	0	0.125	0.091	63.603	0.001	0.001	0.000	0.000	0.000	0.000
265	A	313	LEU	0	-0.035	-0.011	63.406	0.000	0.000	0.000	0.000	0.000	0.000
266	A	314	PHE	0	-0.060	-0.066	67.205	0.001	0.001	0.000	0.000	0.000	0.000
267	A	315	ASP	-1	-0.880	-0.926	69.088	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	316	SER	0	0.044	0.016	66.324	0.000	0.000	0.000	0.000	0.000	0.000
269	A	317	LEU	0	-0.043	-0.018	68.610	0.000	0.000	0.000	0.000	0.000	0.000
270	A	318	CYS	0	-0.066	-0.042	70.967	0.001	0.001	0.000	0.000	0.000	0.000
271	A	319	SER	0	0.057	0.035	70.136	0.001	0.001	0.000	0.000	0.000	0.000
272	A	320	CYS	0	0.010	0.016	68.970	0.000	0.000	0.000	0.000	0.000	0.000
273	A	321	LEU	0	-0.091	-0.042	71.669	0.000	0.000	0.000	0.000	0.000	0.000
274	A	322	MET	0	0.000	0.010	74.724	0.001	0.001	0.000	0.000	0.000	0.000
275	A	323	LEU	0	0.049	0.060	71.640	0.001	0.001	0.000	0.000	0.000	0.000
276	A	324	SER	0	0.004	-0.030	75.366	0.000	0.000	0.000	0.000	0.000	0.000
277	A	325	SER	0	0.000	0.010	73.361	0.001	0.001	0.000	0.000	0.000	0.000
278	A	326	ASN	0	0.008	0.002	70.343	0.000	0.000	0.000	0.000	0.000	0.000
279	A	327	ARG	1	0.780	0.901	73.744	0.018	0.018	0.000	0.000	0.000	0.000
280	A	328	GLU	-1	-0.865	-0.948	76.145	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	329	ARG	1	0.855	0.938	69.417	0.023	0.023	0.000	0.000	0.000	0.000
282	A	330	PHE	0	0.051	0.028	72.980	0.000	0.000	0.000	0.000	0.000	0.000
283	A	331	LEU	0	-0.088	-0.038	74.294	0.000	0.000	0.000	0.000	0.000	0.000
284	A	332	LYS	1	0.844	0.897	73.461	0.020	0.020	0.000	0.000	0.000	0.000
285	A	333	GLY	0	0.070	0.056	71.768	0.000	0.000	0.000	0.000	0.000	0.000
286	A	334	GLU	-1	-1.039	-1.014	72.416	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	335	GLY	0	0.087	0.043	74.310	0.000	0.000	0.000	0.000	0.000	0.000
288	A	336	LEU	0	-0.048	-0.027	75.094	0.000	0.000	0.000	0.000	0.000	0.000
289	A	337	GLN	0	0.021	-0.006	77.324	0.000	0.000	0.000	0.000	0.000	0.000
290	A	338	LEU	0	0.013	0.028	71.668	0.000	0.000	0.000	0.000	0.000	0.000
291	A	339	MET	0	0.070	0.032	73.976	0.000	0.000	0.000	0.000	0.000	0.000
292	A	340	ASN	0	-0.003	-0.005	77.691	0.001	0.001	0.000	0.000	0.000	0.000
293	A	341	LEU	0	-0.067	-0.035	75.818	0.001	0.001	0.000	0.000	0.000	0.000
294	A	342	MET	0	0.053	0.028	72.257	0.000	0.000	0.000	0.000	0.000	0.000
295	A	343	LEU	0	-0.029	0.000	78.010	0.000	0.000	0.000	0.000	0.000	0.000
296	A	344	ARG	1	0.815	0.903	81.431	0.015	0.015	0.000	0.000	0.000	0.000
297	A	345	GLU	-1	-0.889	-0.948	77.170	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	346	LYS	1	0.765	0.902	80.075	0.015	0.015	0.000	0.000	0.000	0.000
299	A	347	LYS	1	0.975	0.996	75.332	0.017	0.017	0.000	0.000	0.000	0.000
300	A	348	ILE	0	0.018	0.002	72.956	0.001	0.001	0.000	0.000	0.000	0.000
301	A	349	SER	0	0.036	0.023	73.206	0.000	0.000	0.000	0.000	0.000	0.000
302	A	350	ARG	1	0.887	0.950	75.199	0.015	0.015	0.000	0.000	0.000	0.000
303	A	351	SER	0	-0.061	-0.044	78.038	0.001	0.001	0.000	0.000	0.000	0.000
304	A	352	SER	0	0.044	0.017	74.203	0.000	0.000	0.000	0.000	0.000	0.000
305	A	353	ALA	0	0.029	0.023	76.834	0.000	0.000	0.000	0.000	0.000	0.000
306	A	354	LEU	0	-0.078	-0.042	77.728	0.000	0.000	0.000	0.000	0.000	0.000
307	A	355	LYS	1	0.991	0.993	74.314	0.020	0.020	0.000	0.000	0.000	0.000
308	A	356	VAL	0	0.070	0.032	74.857	0.000	0.000	0.000	0.000	0.000	0.000
309	A	357	LEU	0	-0.060	-0.043	77.774	0.000	0.000	0.000	0.000	0.000	0.000
310	A	358	ASP	-1	-0.838	-0.914	80.847	-0.015	-0.015	0.000	0.000	0.000	0.000
311	A	359	HIS	0	0.062	0.028	78.061	0.000	0.000	0.000	0.000	0.000	0.000
312	A	360	ALA	0	-0.014	0.019	78.595	0.000	0.000	0.000	0.000	0.000	0.000
313	A	361	MET	0	-0.074	-0.063	79.973	0.000	0.000	0.000	0.000	0.000	0.000
314	A	362	ILE	0	0.058	0.055	82.092	0.000	0.000	0.000	0.000	0.000	0.000
315	A	363	GLY	0	0.044	0.024	83.743	0.000	0.000	0.000	0.000	0.000	0.000
316	A	364	PRO	0	-0.057	-0.038	85.515	0.000	0.000	0.000	0.000	0.000	0.000
317	A	365	GLU	-1	-0.761	-0.887	80.669	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	366	GLY	0	0.051	0.038	82.003	0.000	0.000	0.000	0.000	0.000	0.000
319	A	367	THR	0	-0.017	-0.019	83.646	0.000	0.000	0.000	0.000	0.000	0.000
320	A	368	ASP	-1	-0.840	-0.914	82.599	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	369	ASN	0	-0.025	-0.033	79.244	0.000	0.000	0.000	0.000	0.000	0.000
322	A	370	CYS	0	-0.065	-0.001	83.046	0.000	0.000	0.000	0.000	0.000	0.000
323	A	371	HIS	0	0.007	-0.017	86.578	0.001	0.001	0.000	0.000	0.000	0.000
324	A	372	LYS	1	1.007	1.022	80.936	0.017	0.017	0.000	0.000	0.000	0.000
325	A	373	PHE	0	0.038	0.018	83.721	0.000	0.000	0.000	0.000	0.000	0.000
326	A	374	VAL	0	-0.059	-0.037	85.224	0.000	0.000	0.000	0.000	0.000	0.000
327	A	375	ASP	-1	-0.893	-0.946	86.073	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	376	ILE	0	-0.088	-0.025	81.742	0.000	0.000	0.000	0.000	0.000	0.000
329	A	377	LEU	0	-0.102	-0.058	85.183	0.000	0.000	0.000	0.000	0.000	0.000
330	A	378	GLY	0	0.105	0.061	86.229	0.000	0.000	0.000	0.000	0.000	0.000
331	A	379	LEU	0	0.006	-0.010	87.049	0.000	0.000	0.000	0.000	0.000	0.000
332	A	380	ARG	1	0.891	0.944	85.562	0.014	0.014	0.000	0.000	0.000	0.000
333	A	381	THR	0	-0.056	-0.026	84.422	0.000	0.000	0.000	0.000	0.000	0.000
334	A	382	ILE	0	0.047	0.030	86.527	0.000	0.000	0.000	0.000	0.000	0.000
335	A	383	PHE	0	0.049	0.007	88.773	0.000	0.000	0.000	0.000	0.000	0.000
336	A	384	PRO	0	-0.035	-0.018	90.036	0.000	0.000	0.000	0.000	0.000	0.000
337	A	385	LEU	0	-0.030	-0.011	85.313	0.000	0.000	0.000	0.000	0.000	0.000
338	A	386	PHE	0	0.050	0.038	89.838	0.000	0.000	0.000	0.000	0.000	0.000
339	A	387	MET	0	-0.013	0.021	92.710	0.000	0.000	0.000	0.000	0.000	0.000
340	A	388	LYS	1	0.917	0.960	90.634	0.012	0.012	0.000	0.000	0.000	0.000
341	A	389	SER	0	0.053	0.024	89.517	0.000	0.000	0.000	0.000	0.000	0.000
342	A	390	PRO	0	-0.101	-0.047	85.576	0.000	0.000	0.000	0.000	0.000	0.000
343	A	391	ARG	1	1.013	1.000	87.324	0.012	0.012	0.000	0.000	0.000	0.000
344	A	392	LYS	1	0.870	0.929	79.601	0.016	0.016	0.000	0.000	0.000	0.000
345	A	393	ILE	0	-0.023	-0.005	82.633	0.000	0.000	0.000	0.000	0.000	0.000
346	A	394	LYS	1	0.935	0.980	78.419	0.016	0.016	0.000	0.000	0.000	0.000
347	A	395	LYS	1	1.023	1.000	73.431	0.018	0.018	0.000	0.000	0.000	0.000
348	A	396	VAL	0	0.072	0.038	72.947	0.000	0.000	0.000	0.000	0.000	0.000
349	A	397	GLY	0	-0.017	-0.027	76.338	0.000	0.000	0.000	0.000	0.000	0.000
350	A	398	THR	0	0.085	0.077	78.874	0.000	0.000	0.000	0.000	0.000	0.000
351	A	399	THR	0	-0.068	-0.052	81.625	0.000	0.000	0.000	0.000	0.000	0.000
352	A	400	GLU	-1	-0.934	-0.985	84.842	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	401	LYS	1	0.980	0.996	87.727	0.014	0.014	0.000	0.000	0.000	0.000
354	A	402	GLU	-1	-0.719	-0.847	82.192	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	403	HIS	0	-0.096	-0.041	85.277	0.000	0.000	0.000	0.000	0.000	0.000
356	A	404	GLU	-1	-0.764	-0.862	86.253	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	405	GLU	-1	-0.848	-0.921	86.500	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	406	HIS	0	0.009	0.000	82.023	0.000	0.000	0.000	0.000	0.000	0.000
359	A	407	VAL	0	-0.062	-0.030	86.043	0.000	0.000	0.000	0.000	0.000	0.000
360	A	408	CYS	0	-0.056	-0.042	88.533	0.000	0.000	0.000	0.000	0.000	0.000
361	A	409	SER	0	0.050	0.019	86.031	0.000	0.000	0.000	0.000	0.000	0.000
362	A	410	ILE	0	0.001	0.009	84.334	0.000	0.000	0.000	0.000	0.000	0.000
363	A	411	LEU	0	-0.075	-0.047	87.992	0.000	0.000	0.000	0.000	0.000	0.000
364	A	412	ALA	0	0.036	0.021	91.191	0.000	0.000	0.000	0.000	0.000	0.000
365	A	413	SER	0	0.035	0.022	87.512	0.000	0.000	0.000	0.000	0.000	0.000
366	A	414	LEU	0	-0.050	-0.037	88.041	0.000	0.000	0.000	0.000	0.000	0.000
367	A	415	LEU	0	-0.045	-0.024	90.998	0.000	0.000	0.000	0.000	0.000	0.000
368	A	416	ARG	1	0.936	1.007	90.239	0.014	0.014	0.000	0.000	0.000	0.000
369	A	417	ASN	0	0.005	-0.019	87.495	0.000	0.000	0.000	0.000	0.000	0.000
370	A	418	LEU	0	-0.068	-0.011	90.242	0.000	0.000	0.000	0.000	0.000	0.000
371	A	419	ARG	1	0.907	0.939	92.690	0.013	0.013	0.000	0.000	0.000	0.000
372	A	420	GLY	0	0.042	0.017	94.640	0.000	0.000	0.000	0.000	0.000	0.000
373	A	421	GLN	0	0.030	0.000	95.046	0.000	0.000	0.000	0.000	0.000	0.000
374	A	422	GLN	0	0.008	0.002	90.125	0.000	0.000	0.000	0.000	0.000	0.000
375	A	423	ARG	1	0.883	0.947	93.814	0.012	0.012	0.000	0.000	0.000	0.000
376	A	424	THR	0	-0.017	-0.010	96.062	0.000	0.000	0.000	0.000	0.000	0.000
377	A	425	ARG	1	0.928	0.966	91.152	0.013	0.013	0.000	0.000	0.000	0.000
378	A	426	LEU	0	0.010	0.013	93.444	0.000	0.000	0.000	0.000	0.000	0.000
379	A	427	LEU	0	0.033	0.010	96.119	0.000	0.000	0.000	0.000	0.000	0.000
380	A	428	ASN	0	0.001	-0.009	99.584	0.000	0.000	0.000	0.000	0.000	0.000
381	A	429	LYS	1	0.833	0.932	94.966	0.012	0.012	0.000	0.000	0.000	0.000
382	A	430	PHE	0	0.026	0.003	97.009	0.000	0.000	0.000	0.000	0.000	0.000
383	A	431	THR	0	0.010	0.000	101.126	0.000	0.000	0.000	0.000	0.000	0.000
384	A	432	GLU	-1	-0.936	-0.951	98.712	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	433	ASN	0	-0.043	-0.044	101.897	0.000	0.000	0.000	0.000	0.000	0.000
386	A	434	ASP	-1	-0.921	-0.959	104.792	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	435	SER	0	0.019	0.012	104.267	0.000	0.000	0.000	0.000	0.000	0.000
388	A	436	GLU	-1	-0.829	-0.907	100.333	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	437	LYS	1	0.822	0.911	96.632	0.011	0.011	0.000	0.000	0.000	0.000
390	A	438	VAL	0	0.016	0.006	100.378	0.000	0.000	0.000	0.000	0.000	0.000
391	A	439	ASP	-1	-0.798	-0.872	102.934	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	440	ARG	1	0.832	0.911	94.334	0.012	0.012	0.000	0.000	0.000	0.000
393	A	441	LEU	0	0.011	-0.003	97.778	0.000	0.000	0.000	0.000	0.000	0.000
394	A	442	MET	0	-0.025	-0.009	99.888	0.000	0.000	0.000	0.000	0.000	0.000
395	A	443	GLU	-1	-0.926	-0.951	100.196	-0.011	-0.011	0.000	0.000	0.000	0.000
396	A	444	LEU	0	-0.033	-0.017	95.153	0.000	0.000	0.000	0.000	0.000	0.000
397	A	445	HIS	0	0.033	0.022	98.523	0.000	0.000	0.000	0.000	0.000	0.000
398	A	446	PHE	0	-0.020	-0.038	100.535	0.000	0.000	0.000	0.000	0.000	0.000
399	A	447	LYS	1	0.790	0.913	94.256	0.012	0.012	0.000	0.000	0.000	0.000
400	A	448	TYR	0	0.026	-0.045	92.475	0.000	0.000	0.000	0.000	0.000	0.000
401	A	449	LEU	0	-0.023	0.010	97.858	0.000	0.000	0.000	0.000	0.000	0.000
402	A	450	GLY	0	-0.020	-0.013	101.040	0.000	0.000	0.000	0.000	0.000	0.000
403	A	451	ALA	0	0.000	-0.008	96.539	0.000	0.000	0.000	0.000	0.000	0.000
404	A	452	MET	0	0.003	0.025	94.897	0.000	0.000	0.000	0.000	0.000	0.000
405	A	453	GLN	0	0.003	0.000	98.853	0.000	0.000	0.000	0.000	0.000	0.000
406	A	454	VAL	0	-0.072	-0.030	99.712	0.000	0.000	0.000	0.000	0.000	0.000
407	A	455	ALA	0	0.029	0.015	96.746	0.000	0.000	0.000	0.000	0.000	0.000
408	A	456	ASP	-1	-0.796	-0.915	98.682	-0.011	-0.011	0.000	0.000	0.000	0.000
409	A	457	LYS	1	0.864	0.939	100.847	0.009	0.009	0.000	0.000	0.000	0.000
410	A	458	LYS	1	0.901	0.946	97.001	0.011	0.011	0.000	0.000	0.000	0.000
411	A	459	ILE	0	0.033	0.029	96.145	0.000	0.000	0.000	0.000	0.000	0.000
412	A	460	GLU	-1	-0.914	-0.959	99.797	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	461	GLY	0	-0.062	-0.037	103.197	0.000	0.000	0.000	0.000	0.000	0.000
414	A	462	GLU	-1	-0.816	-0.915	97.443	-0.011	-0.011	0.000	0.000	0.000	0.000
415	A	463	LYS	1	0.886	0.945	99.768	0.011	0.011	0.000	0.000	0.000	0.000
416	A	464	HIS	0	-0.080	-0.040	102.524	0.000	0.000	0.000	0.000	0.000	0.000
417	A	465	ASP	-1	-0.968	-0.989	103.008	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	466	MET	0	-0.040	-0.019	97.815	0.000	0.000	0.000	0.000	0.000	0.000
419	A	467	VAL	0	0.016	0.022	102.561	0.000	0.000	0.000	0.000	0.000	0.000
420	A	468	ARG	1	0.856	0.917	105.613	0.009	0.009	0.000	0.000	0.000	0.000
421	A	469	ARG	1	0.870	0.957	99.722	0.010	0.010	0.000	0.000	0.000	0.000
422	A	470	GLY	0	-0.022	-0.004	104.105	0.000	0.000	0.000	0.000	0.000	0.000
423	A	471	GLU	-1	-0.923	-0.959	96.666	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	472	ILE	0	-0.004	-0.006	97.649	0.000	0.000	0.000	0.000	0.000	0.000
425	A	473	ILE	0	-0.044	-0.033	97.990	0.000	0.000	0.000	0.000	0.000	0.000
426	A	474	ASP	-1	-0.796	-0.883	92.420	-0.013	-0.013	0.000	0.000	0.000	0.000
427	A	475	ASN	0	-0.049	-0.055	91.080	0.000	0.000	0.000	0.000	0.000	0.000
428	A	476	ASP	-1	-0.868	-0.930	87.404	-0.014	-0.014	0.000	0.000	0.000	0.000
429	A	477	THR	0	-0.080	-0.029	90.558	0.000	0.000	0.000	0.000	0.000	0.000
430	A	478	GLU	-1	-0.858	-0.948	93.442	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	479	GLU	-1	-0.876	-0.921	87.578	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	480	GLU	-1	-0.909	-0.951	89.790	-0.013	-0.013	0.000	0.000	0.000	0.000
433	A	481	PHE	0	-0.046	-0.050	90.799	0.000	0.000	0.000	0.000	0.000	0.000
434	A	482	TYR	0	0.008	-0.003	88.779	0.000	0.000	0.000	0.000	0.000	0.000
435	A	483	LEU	0	0.058	0.021	85.857	0.000	0.000	0.000	0.000	0.000	0.000
436	A	484	ARG	1	0.829	0.928	89.585	0.012	0.012	0.000	0.000	0.000	0.000
437	A	485	ARG	1	0.834	0.904	92.203	0.012	0.012	0.000	0.000	0.000	0.000
438	A	486	LEU	0	0.026	0.018	87.262	0.000	0.000	0.000	0.000	0.000	0.000
439	A	487	ASP	-1	-0.940	-0.966	87.743	-0.014	-0.014	0.000	0.000	0.000	0.000
440	A	488	ALA	0	-0.016	-0.006	89.644	0.000	0.000	0.000	0.000	0.000	0.000
441	A	489	GLY	0	-0.082	-0.058	91.609	0.000	0.000	0.000	0.000	0.000	0.000
442	A	490	LEU	0	-0.026	0.000	92.323	0.000	0.000	0.000	0.000	0.000	0.000
443	A	491	PHE	0	0.095	0.034	86.513	0.000	0.000	0.000	0.000	0.000	0.000
444	A	492	VAL	0	-0.005	0.005	90.232	0.000	0.000	0.000	0.000	0.000	0.000
445	A	493	LEU	0	-0.009	-0.005	92.279	0.000	0.000	0.000	0.000	0.000	0.000
446	A	494	GLN	0	0.027	0.008	93.153	0.000	0.000	0.000	0.000	0.000	0.000
447	A	495	HIS	0	0.055	0.037	88.662	0.000	0.000	0.000	0.000	0.000	0.000
448	A	496	ILE	0	-0.047	-0.025	94.077	0.000	0.000	0.000	0.000	0.000	0.000
449	A	497	CYS	0	-0.056	-0.031	96.840	0.000	0.000	0.000	0.000	0.000	0.000
450	A	498	TYR	0	0.043	0.042	94.782	0.000	0.000	0.000	0.000	0.000	0.000
451	A	499	ILE	0	-0.019	-0.016	93.759	0.000	0.000	0.000	0.000	0.000	0.000
452	A	500	MET	0	-0.035	-0.018	97.703	0.000	0.000	0.000	0.000	0.000	0.000
453	A	501	ALA	0	0.027	0.009	100.905	0.000	0.000	0.000	0.000	0.000	0.000
454	A	502	GLU	-1	-0.875	-0.933	97.710	-0.012	-0.012	0.000	0.000	0.000	0.000
455	A	503	ILE	0	-0.071	-0.041	99.616	0.000	0.000	0.000	0.000	0.000	0.000
456	A	504	CYS	0	-0.082	-0.034	102.056	0.000	0.000	0.000	0.000	0.000	0.000
457	A	505	ASN	0	0.025	0.023	103.259	0.000	0.000	0.000	0.000	0.000	0.000
458	A	506	ALA	0	-0.050	-0.013	102.453	0.000	0.000	0.000	0.000	0.000	0.000
459	A	507	ASN	0	-0.014	-0.009	104.175	0.000	0.000	0.000	0.000	0.000	0.000
460	A	508	VAL	0	0.013	0.013	104.689	0.000	0.000	0.000	0.000	0.000	0.000
461	A	509	PRO	0	0.001	-0.018	107.780	0.000	0.000	0.000	0.000	0.000	0.000
462	A	510	GLN	0	0.018	0.012	108.714	0.000	0.000	0.000	0.000	0.000	0.000
463	A	511	ILE	0	0.029	0.015	103.229	0.000	0.000	0.000	0.000	0.000	0.000
464	A	512	ARG	1	0.884	0.915	107.242	0.009	0.009	0.000	0.000	0.000	0.000
465	A	513	GLN	0	-0.039	-0.011	108.953	0.000	0.000	0.000	0.000	0.000	0.000
466	A	514	ARG	1	0.862	0.908	107.582	0.009	0.009	0.000	0.000	0.000	0.000
467	A	515	VAL	0	0.053	0.017	105.282	0.000	0.000	0.000	0.000	0.000	0.000
468	A	516	HIS	0	0.020	0.000	108.107	0.000	0.000	0.000	0.000	0.000	0.000
469	A	517	GLN	0	-0.076	-0.030	111.384	0.000	0.000	0.000	0.000	0.000	0.000
470	A	518	ILE	0	-0.002	-0.014	106.820	0.000	0.000	0.000	0.000	0.000	0.000
471	A	519	LEU	0	-0.011	-0.002	106.998	0.000	0.000	0.000	0.000	0.000	0.000
472	A	520	ASN	0	-0.029	-0.015	110.074	0.000	0.000	0.000	0.000	0.000	0.000
473	A	521	MET	0	-0.043	0.002	112.262	0.000	0.000	0.000	0.000	0.000	0.000
474	A	522	ARG	1	0.913	0.976	106.587	0.009	0.009	0.000	0.000	0.000	0.000
475	A	523	GLY	0	0.004	-0.007	111.592	0.000	0.000	0.000	0.000	0.000	0.000
476	A	524	SER	0	-0.025	0.005	106.559	0.000	0.000	0.000	0.000	0.000	0.000
477	A	525	SER	0	0.032	0.013	109.467	0.000	0.000	0.000	0.000	0.000	0.000
478	A	526	ILE	0	0.075	0.026	107.778	0.000	0.000	0.000	0.000	0.000	0.000
479	A	527	LYS	1	0.930	0.939	108.081	0.009	0.009	0.000	0.000	0.000	0.000
480	A	528	ILE	0	0.002	0.011	104.373	0.000	0.000	0.000	0.000	0.000	0.000
481	A	529	VAL	0	0.061	0.031	102.768	0.000	0.000	0.000	0.000	0.000	0.000
482	A	530	ARG	1	0.891	0.941	103.094	0.009	0.009	0.000	0.000	0.000	0.000
483	A	531	HIS	0	-0.053	-0.015	103.565	0.000	0.000	0.000	0.000	0.000	0.000
484	A	532	ILE	0	0.075	0.028	98.597	0.000	0.000	0.000	0.000	0.000	0.000
485	A	533	ILE	0	0.009	0.007	99.011	0.000	0.000	0.000	0.000	0.000	0.000
486	A	534	LYS	1	0.912	0.954	99.167	0.010	0.010	0.000	0.000	0.000	0.000
487	A	535	GLU	-1	-0.796	-0.883	96.774	-0.012	-0.012	0.000	0.000	0.000	0.000
488	A	536	TYR	0	-0.028	-0.015	92.099	0.000	0.000	0.000	0.000	0.000	0.000
489	A	537	ALA	0	-0.061	-0.048	94.629	0.000	0.000	0.000	0.000	0.000	0.000
490	A	538	GLU	-1	-0.950	-0.960	95.493	-0.012	-0.012	0.000	0.000	0.000	0.000
491	A	539	ASN	0	-0.024	0.005	91.723	0.000	0.000	0.000	0.000	0.000	0.000
492	A	540	ILE	0	-0.006	0.005	90.665	0.000	0.000	0.000	0.000	0.000	0.000
493	A	541	GLY	0	-0.055	-0.062	87.512	0.000	0.000	0.000	0.000	0.000	0.000
494	A	542	ASP	-1	-0.905	-0.951	85.844	-0.015	-0.015	0.000	0.000	0.000	0.000
495	A	543	GLY	0	0.097	0.058	82.737	0.000	0.000	0.000	0.000	0.000	0.000
496	A	544	ARG	1	0.800	0.906	82.461	0.016	0.016	0.000	0.000	0.000	0.000
497	A	545	SER	0	0.042	0.014	84.952	0.000	0.000	0.000	0.000	0.000	0.000
498	A	546	PRO	0	0.028	-0.009	86.803	0.000	0.000	0.000	0.000	0.000	0.000
499	A	547	GLU	-1	-0.861	-0.936	87.971	-0.015	-0.015	0.000	0.000	0.000	0.000
500	A	548	PHE	0	-0.029	0.003	88.385	0.000	0.000	0.000	0.000	0.000	0.000
501	A	549	ARG	1	0.980	0.994	87.405	0.015	0.015	0.000	0.000	0.000	0.000
502	A	550	GLU	-1	-0.930	-0.942	91.940	-0.012	-0.012	0.000	0.000	0.000	0.000
503	A	551	ASN	0	-0.107	-0.086	93.236	0.001	0.001	0.000	0.000	0.000	0.000
504	A	552	GLU	-1	-0.777	-0.875	91.390	-0.013	-0.013	0.000	0.000	0.000	0.000
505	A	553	GLN	0	0.058	0.036	94.617	0.000	0.000	0.000	0.000	0.000	0.000
506	A	554	LYS	1	0.897	0.950	97.048	0.012	0.012	0.000	0.000	0.000	0.000
507	A	555	ARG	1	0.769	0.853	93.887	0.013	0.013	0.000	0.000	0.000	0.000
508	A	556	ILE	0	0.006	0.007	94.544	0.000	0.000	0.000	0.000	0.000	0.000
509	A	557	LEU	0	-0.008	-0.007	98.842	0.000	0.000	0.000	0.000	0.000	0.000
510	A	558	GLY	0	0.032	0.023	101.956	0.000	0.000	0.000	0.000	0.000	0.000
511	A	559	LEU	0	-0.023	0.003	99.071	0.000	0.000	0.000	0.000	0.000	0.000
512	A	560	LEU	0	-0.045	-0.029	103.439	0.000	0.000	0.000	0.000	0.000	0.000
513	A	561	GLU	-1	-0.993	-0.991	106.017	-0.010	-0.010	0.000	0.000	0.000	0.000
514	A	562	ASN	0	-0.036	-0.028	107.428	0.000	0.000	0.000	0.000	0.000	0.000
515	A	563	PHE	-1	-0.859	-0.903	104.553	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:ACE )