FMO DATABASE

FMODB ID: QVQRY

Calculation Name: 4WHJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WHJ

Chain ID: A

ChEMBL ID:

UniProt ID: P20592

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	570
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10347948.595254
FMO2-HF: Nuclear repulsion	10118707.579218
FMO2-HF: Total energy	-229241.016036
FMO2-MP2: Total energy	-229906.803394

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:93:TYR)

Summations of interaction energy for fragment #1(A:93:TYR)

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.
-8.359	-2.895	5.223	-3.903	-6.784	-0.008

Interaction energy analysis for fragmet #1(A:93:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.014

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	95	GLN	0	0.057	0.007	2.116	-3.766	0.373	2.201	-2.365	-3.975	-0.013
4	A	96	LYS	1	0.890	0.945	2.246	-4.345	-3.570	3.019	-1.382	-2.412	0.005
5	A	97	VAL	0	0.023	0.009	3.949	-0.754	-0.204	0.003	-0.156	-0.397	0.000
6	A	98	ARG	1	0.936	0.979	6.160	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	99	PRO	0	0.049	0.031	7.113	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	100	CYS	0	-0.073	-0.027	7.969	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	101	ILE	0	-0.001	-0.013	9.860	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	102	ASP	-1	-0.813	-0.892	12.113	0.209	0.209	0.000	0.000	0.000	0.000
11	A	103	LEU	0	-0.007	0.015	13.239	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	104	ILE	0	-0.008	0.016	14.676	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	105	ASP	-1	-0.836	-0.922	16.298	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	106	SER	0	-0.085	-0.079	17.781	0.006	0.006	0.000	0.000	0.000	0.000
15	A	107	LEU	0	-0.024	-0.021	18.499	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	108	ARG	1	0.905	0.934	19.344	0.060	0.060	0.000	0.000	0.000	0.000
17	A	109	ALA	0	-0.055	-0.013	22.255	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	110	LEU	0	-0.006	0.003	23.895	0.000	0.000	0.000	0.000	0.000	0.000
19	A	111	GLY	0	0.071	0.034	25.423	0.002	0.002	0.000	0.000	0.000	0.000
20	A	112	VAL	0	-0.094	-0.049	24.333	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	113	GLU	-1	-0.866	-0.929	25.498	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	114	GLN	0	-0.023	-0.021	26.443	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	115	ASP	-1	-0.957	-0.978	29.079	0.005	0.005	0.000	0.000	0.000	0.000
24	A	116	LEU	0	-0.001	0.007	24.005	0.003	0.003	0.000	0.000	0.000	0.000
25	A	117	ALA	0	-0.047	-0.006	24.433	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	118	LEU	0	0.004	-0.008	19.833	0.004	0.004	0.000	0.000	0.000	0.000
27	A	119	PRO	0	-0.002	0.000	17.255	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	120	ALA	0	-0.009	-0.001	19.048	0.015	0.015	0.000	0.000	0.000	0.000
29	A	121	ILE	0	0.034	0.032	16.323	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	122	ALA	0	0.008	0.018	20.541	0.015	0.015	0.000	0.000	0.000	0.000
31	A	123	VAL	0	0.003	0.005	23.449	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	124	ILE	0	-0.019	-0.004	25.682	0.018	0.018	0.000	0.000	0.000	0.000
33	A	125	GLY	0	0.068	0.011	29.068	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	126	ASP	-1	-0.791	-0.884	31.726	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	127	GLN	0	0.036	0.047	34.226	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	128	SER	0	-0.097	-0.036	36.079	0.000	0.000	0.000	0.000	0.000	0.000
37	A	129	SER	0	-0.024	-0.048	32.125	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	130	GLY	0	0.020	0.007	32.379	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	131	LYS	1	0.941	1.014	28.039	0.102	0.102	0.000	0.000	0.000	0.000
40	A	132	SER	0	-0.031	-0.033	27.630	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	133	SER	0	-0.011	-0.040	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	134	VAL	0	0.031	0.014	23.676	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	135	LEU	0	0.004	-0.007	23.632	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	136	GLU	-1	-0.938	-0.940	24.105	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	137	ALA	0	-0.075	-0.040	23.775	0.004	0.004	0.000	0.000	0.000	0.000
46	A	138	LEU	0	-0.067	-0.025	18.664	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	139	SER	0	0.004	-0.019	19.901	0.002	0.002	0.000	0.000	0.000	0.000
48	A	140	GLY	0	-0.008	-0.004	21.980	0.015	0.015	0.000	0.000	0.000	0.000
49	A	141	VAL	0	-0.056	-0.029	24.451	0.008	0.008	0.000	0.000	0.000	0.000
50	A	142	ALA	0	0.000	0.004	26.929	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	143	LEU	0	-0.016	-0.008	29.188	0.006	0.006	0.000	0.000	0.000	0.000
52	A	144	PRO	0	0.044	0.046	32.633	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	145	ARG	1	0.859	0.905	35.205	0.080	0.080	0.000	0.000	0.000	0.000
54	A	146	GLY	0	0.049	0.000	38.294	0.002	0.002	0.000	0.000	0.000	0.000
55	A	147	SER	0	0.016	0.009	36.421	0.003	0.003	0.000	0.000	0.000	0.000
56	A	148	GLY	0	-0.012	-0.002	37.258	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	149	ILE	0	-0.117	-0.063	38.447	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	150	VAL	0	0.042	0.008	35.415	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	151	THR	0	-0.002	0.031	30.929	0.006	0.006	0.000	0.000	0.000	0.000
60	A	152	ARG	1	0.878	0.946	34.333	0.033	0.033	0.000	0.000	0.000	0.000
61	A	153	CYS	0	-0.060	-0.025	33.538	0.001	0.001	0.000	0.000	0.000	0.000
62	A	154	PRO	0	0.017	0.002	28.717	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	155	LEU	0	-0.019	0.005	26.419	0.010	0.010	0.000	0.000	0.000	0.000
64	A	156	VAL	0	-0.029	-0.026	22.294	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	157	LEU	0	0.024	0.024	21.088	0.016	0.016	0.000	0.000	0.000	0.000
66	A	158	LYS	1	0.944	0.971	18.653	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	159	LEU	0	-0.015	0.008	16.875	0.025	0.025	0.000	0.000	0.000	0.000
68	A	160	LYS	1	0.889	0.947	11.886	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	161	LYS	1	0.999	1.004	11.018	0.287	0.287	0.000	0.000	0.000	0.000
70	A	162	GLN	0	0.018	0.003	12.319	0.085	0.085	0.000	0.000	0.000	0.000
71	A	163	PRO	0	-0.031	-0.016	13.094	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	164	CYS	0	-0.070	-0.033	16.068	0.020	0.020	0.000	0.000	0.000	0.000
73	A	165	GLU	-1	-0.904	-0.957	19.058	0.067	0.067	0.000	0.000	0.000	0.000
74	A	166	ALA	0	-0.064	-0.038	20.806	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	167	TRP	0	0.060	0.040	21.988	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	168	ALA	0	-0.028	-0.026	22.659	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	169	GLY	0	0.090	0.050	24.771	0.006	0.006	0.000	0.000	0.000	0.000
78	A	170	ARG	1	0.850	0.930	25.773	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	171	ILE	0	0.091	0.046	24.814	0.004	0.004	0.000	0.000	0.000	0.000
80	A	172	SER	0	-0.065	-0.046	28.657	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	173	TYR	0	0.044	0.007	30.970	0.006	0.006	0.000	0.000	0.000	0.000
82	A	174	ARG	1	0.747	0.864	32.345	0.003	0.003	0.000	0.000	0.000	0.000
83	A	175	ASN	0	0.011	0.006	32.183	0.003	0.003	0.000	0.000	0.000	0.000
84	A	176	THR	0	-0.046	-0.019	32.670	0.002	0.002	0.000	0.000	0.000	0.000
85	A	177	GLU	-1	-0.862	-0.948	27.014	0.062	0.062	0.000	0.000	0.000	0.000
86	A	178	LEU	0	-0.072	-0.023	30.578	0.001	0.001	0.000	0.000	0.000	0.000
87	A	179	GLU	-1	-0.861	-0.935	28.697	0.062	0.062	0.000	0.000	0.000	0.000
88	A	180	LEU	0	-0.085	-0.043	28.571	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	181	GLN	0	-0.032	-0.001	27.712	0.003	0.003	0.000	0.000	0.000	0.000
90	A	182	ASP	-1	-0.814	-0.913	28.782	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	183	PRO	0	0.010	-0.013	26.479	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	184	GLY	0	0.034	0.020	28.651	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	185	GLN	0	-0.047	-0.034	32.322	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	186	VAL	0	0.051	0.038	27.640	0.002	0.002	0.000	0.000	0.000	0.000
95	A	187	GLU	-1	-0.880	-0.944	30.805	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	188	LYS	1	0.959	0.967	32.641	0.025	0.025	0.000	0.000	0.000	0.000
97	A	189	GLU	-1	-0.808	-0.907	33.059	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	190	ILE	0	0.012	0.019	28.988	0.002	0.002	0.000	0.000	0.000	0.000
99	A	191	HIS	0	-0.027	-0.014	33.319	0.002	0.002	0.000	0.000	0.000	0.000
100	A	192	LYS	1	0.874	0.935	36.755	0.006	0.006	0.000	0.000	0.000	0.000
101	A	193	ALA	0	0.019	0.008	34.166	0.002	0.002	0.000	0.000	0.000	0.000
102	A	194	GLN	0	0.040	0.009	32.977	0.000	0.000	0.000	0.000	0.000	0.000
103	A	195	ASN	0	-0.053	-0.032	37.066	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	196	VAL	0	-0.004	0.010	38.346	0.001	0.001	0.000	0.000	0.000	0.000
105	A	197	MET	0	-0.050	-0.011	32.832	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	198	ALA	0	-0.064	-0.015	38.760	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	199	GLY	0	0.062	0.038	40.685	0.000	0.000	0.000	0.000	0.000	0.000
108	A	200	ASN	0	-0.038	-0.018	43.361	0.000	0.000	0.000	0.000	0.000	0.000
109	A	201	GLY	0	-0.005	-0.007	44.778	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	202	ARG	1	0.881	0.931	40.515	0.047	0.047	0.000	0.000	0.000	0.000
111	A	203	GLY	0	0.036	0.020	42.181	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	204	ILE	0	-0.042	-0.032	37.040	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	205	SER	0	0.013	0.008	36.760	0.003	0.003	0.000	0.000	0.000	0.000
114	A	206	HIS	0	0.001	-0.018	33.679	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	207	GLU	-1	-0.805	-0.868	32.381	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	208	LEU	0	0.028	0.011	26.503	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	209	ILE	0	0.014	-0.006	28.985	0.009	0.009	0.000	0.000	0.000	0.000
118	A	210	SER	0	0.010	0.011	24.045	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	211	LEU	0	-0.059	-0.034	24.527	0.010	0.010	0.000	0.000	0.000	0.000
120	A	212	GLU	-1	-0.913	-0.949	20.233	0.048	0.048	0.000	0.000	0.000	0.000
121	A	213	ILE	0	0.010	-0.001	20.786	0.012	0.012	0.000	0.000	0.000	0.000
122	A	214	THR	0	0.028	0.011	16.806	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	215	SER	0	0.050	0.012	17.594	0.016	0.016	0.000	0.000	0.000	0.000
124	A	216	PRO	0	-0.015	0.009	15.811	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	217	GLU	-1	-0.960	-0.983	16.428	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.052	-0.013	16.952	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	219	PRO	0	-0.042	-0.037	13.460	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	220	ASP	-1	-0.831	-0.919	10.572	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	221	LEU	0	-0.026	-0.014	12.178	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	222	THR	0	-0.024	-0.002	14.623	0.043	0.043	0.000	0.000	0.000	0.000
131	A	223	ILE	0	-0.053	-0.023	17.182	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	224	ILE	0	-0.011	-0.022	20.018	0.027	0.027	0.000	0.000	0.000	0.000
133	A	225	ASP	-1	-0.829	-0.916	23.657	-0.116	-0.116	0.000	0.000	0.000	0.000
134	A	226	LEU	0	0.000	0.004	26.628	0.016	0.016	0.000	0.000	0.000	0.000
135	A	227	PRO	0	-0.015	-0.012	29.710	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	228	GLY	0	-0.014	0.000	33.280	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	229	ILE	0	-0.013	-0.017	33.820	0.007	0.007	0.000	0.000	0.000	0.000
138	A	230	THR	0	0.009	0.007	36.896	0.002	0.002	0.000	0.000	0.000	0.000
139	A	238	PRO	0	-0.053	0.026	48.535	0.000	0.000	0.000	0.000	0.000	0.000
140	A	239	ARG	1	0.980	0.986	45.968	0.035	0.035	0.000	0.000	0.000	0.000
141	A	240	ASP	-1	-0.874	-0.959	46.324	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	241	ILE	0	0.037	-0.025	41.792	0.002	0.002	0.000	0.000	0.000	0.000
143	A	242	GLY	0	0.049	0.006	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	243	LEU	0	0.025	0.031	39.907	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	244	GLN	0	0.012	-0.013	40.072	0.001	0.001	0.000	0.000	0.000	0.000
146	A	245	ILE	0	-0.006	0.014	35.587	0.000	0.000	0.000	0.000	0.000	0.000
147	A	246	LYS	1	0.965	0.978	35.510	0.071	0.071	0.000	0.000	0.000	0.000
148	A	247	ALA	0	-0.016	-0.002	35.598	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	248	LEU	0	-0.024	-0.011	32.560	0.000	0.000	0.000	0.000	0.000	0.000
150	A	249	ILE	0	0.050	0.003	30.430	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	250	LYS	1	0.968	0.991	30.766	0.065	0.065	0.000	0.000	0.000	0.000
152	A	251	LYS	1	0.896	0.961	31.112	0.037	0.037	0.000	0.000	0.000	0.000
153	A	252	TYR	0	-0.037	-0.017	25.870	0.005	0.005	0.000	0.000	0.000	0.000
154	A	253	ILE	0	0.043	0.015	27.202	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	254	GLN	0	0.019	0.009	28.285	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	255	ARG	1	0.836	0.945	25.746	0.059	0.059	0.000	0.000	0.000	0.000
157	A	256	GLN	0	0.095	0.034	24.460	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	257	GLN	0	-0.016	-0.009	20.925	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	258	THR	0	-0.011	-0.007	20.775	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	259	ILE	0	-0.003	0.006	16.957	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	260	ASN	0	0.019	0.007	21.407	0.015	0.015	0.000	0.000	0.000	0.000
162	A	261	LEU	0	0.015	0.009	21.260	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	262	VAL	0	0.009	0.017	24.160	0.018	0.018	0.000	0.000	0.000	0.000
164	A	263	VAL	0	-0.020	-0.015	26.646	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	264	VAL	0	-0.015	-0.018	28.770	0.016	0.016	0.000	0.000	0.000	0.000
166	A	265	PRO	0	-0.019	-0.005	31.345	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	266	CYS	0	0.015	-0.002	32.015	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	267	ASN	0	-0.036	-0.008	34.457	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	268	VAL	0	-0.012	-0.006	36.419	0.008	0.008	0.000	0.000	0.000	0.000
170	A	269	ASP	-1	-0.862	-0.930	36.810	-0.129	-0.129	0.000	0.000	0.000	0.000
171	A	270	ILE	0	0.058	0.021	30.498	0.003	0.003	0.000	0.000	0.000	0.000
172	A	271	ALA	0	0.012	0.028	35.008	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	272	THR	0	-0.075	-0.034	36.874	0.007	0.007	0.000	0.000	0.000	0.000
174	A	273	THR	0	-0.069	-0.047	34.488	0.003	0.003	0.000	0.000	0.000	0.000
175	A	274	GLU	-1	-0.841	-0.941	36.225	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	275	ALA	0	-0.041	-0.027	31.240	0.000	0.000	0.000	0.000	0.000	0.000
177	A	276	LEU	0	0.034	0.009	29.788	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	277	SER	0	0.028	0.034	32.153	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	278	MET	0	-0.031	-0.023	33.202	0.003	0.003	0.000	0.000	0.000	0.000
180	A	279	ALA	0	-0.015	-0.016	28.636	0.001	0.001	0.000	0.000	0.000	0.000
181	A	280	HIS	0	0.004	0.016	30.080	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	281	GLU	-1	-0.969	-0.979	32.274	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	282	VAL	0	-0.124	-0.068	29.152	0.005	0.005	0.000	0.000	0.000	0.000
184	A	283	ASP	-1	-0.835	-0.937	26.206	-0.188	-0.188	0.000	0.000	0.000	0.000
185	A	284	PRO	0	0.014	0.022	29.574	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	285	GLU	-1	-0.919	-0.958	28.218	-0.140	-0.140	0.000	0.000	0.000	0.000
187	A	286	GLY	0	0.012	0.032	27.159	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	287	ASP	-1	-0.915	-0.968	23.436	-0.237	-0.237	0.000	0.000	0.000	0.000
189	A	288	ARG	1	0.713	0.845	21.534	0.119	0.119	0.000	0.000	0.000	0.000
190	A	289	THR	0	0.014	0.000	22.549	0.012	0.012	0.000	0.000	0.000	0.000
191	A	290	ILE	0	0.000	-0.004	18.572	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	291	GLY	0	0.015	0.009	23.013	0.022	0.022	0.000	0.000	0.000	0.000
193	A	292	ILE	0	-0.046	-0.019	22.862	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	293	LEU	0	0.030	0.009	25.739	0.020	0.020	0.000	0.000	0.000	0.000
195	A	294	THR	0	0.054	0.017	28.059	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	295	LYS	1	0.867	0.928	30.023	0.121	0.121	0.000	0.000	0.000	0.000
197	A	296	PRO	0	0.061	0.023	30.080	0.006	0.006	0.000	0.000	0.000	0.000
198	A	297	ASP	-1	-0.935	-0.992	33.050	-0.125	-0.125	0.000	0.000	0.000	0.000
199	A	298	LEU	0	-0.037	-0.009	35.574	0.006	0.006	0.000	0.000	0.000	0.000
200	A	299	MET	0	-0.074	-0.006	34.744	0.004	0.004	0.000	0.000	0.000	0.000
201	A	300	ASP	-1	-0.814	-0.909	38.871	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	301	ARG	1	0.837	0.931	41.165	0.097	0.097	0.000	0.000	0.000	0.000
203	A	302	GLY	0	-0.001	-0.026	40.388	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	303	THR	0	0.029	0.010	39.917	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	304	GLU	-1	-0.745	-0.895	37.916	-0.115	-0.115	0.000	0.000	0.000	0.000
206	A	305	LYS	1	0.940	0.988	35.922	0.113	0.113	0.000	0.000	0.000	0.000
207	A	306	SER	0	0.009	-0.016	35.144	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	307	VAL	0	0.031	0.032	35.888	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	308	MET	0	0.020	0.015	32.031	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	309	ASN	0	-0.040	-0.032	31.451	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	310	VAL	0	-0.024	-0.017	31.612	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	311	VAL	0	-0.008	0.015	30.081	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	312	ARG	1	0.882	0.952	26.911	0.232	0.232	0.000	0.000	0.000	0.000
214	A	313	ASN	0	-0.056	-0.024	26.700	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	314	LEU	0	0.013	-0.006	24.863	0.013	0.013	0.000	0.000	0.000	0.000
216	A	315	THR	0	0.006	0.023	28.637	0.008	0.008	0.000	0.000	0.000	0.000
217	A	316	TYR	0	0.005	0.006	30.647	0.014	0.014	0.000	0.000	0.000	0.000
218	A	317	PRO	0	0.017	0.016	29.492	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	318	LEU	0	0.020	0.006	25.358	0.001	0.001	0.000	0.000	0.000	0.000
220	A	319	LYS	1	0.946	0.974	20.597	0.278	0.278	0.000	0.000	0.000	0.000
221	A	320	LYS	1	0.761	0.883	16.995	0.371	0.371	0.000	0.000	0.000	0.000
222	A	321	GLY	0	0.052	0.045	20.822	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	322	TYR	0	0.013	0.002	23.505	0.010	0.010	0.000	0.000	0.000	0.000
224	A	323	MET	0	-0.037	-0.011	18.529	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	324	ILE	0	0.004	0.011	23.442	0.025	0.025	0.000	0.000	0.000	0.000
226	A	325	VAL	0	0.050	0.032	22.737	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	326	LYS	1	0.873	0.937	25.640	0.167	0.167	0.000	0.000	0.000	0.000
228	A	327	CYS	0	-0.044	-0.009	27.162	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	328	ARG	1	0.917	0.963	25.775	0.125	0.125	0.000	0.000	0.000	0.000
230	A	329	GLY	0	0.043	0.020	29.789	0.009	0.009	0.000	0.000	0.000	0.000
231	A	330	GLN	0	0.061	0.038	31.839	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	331	GLN	0	-0.039	-0.032	34.006	0.006	0.006	0.000	0.000	0.000	0.000
233	A	332	GLU	-1	-0.933	-0.954	34.871	-0.081	-0.081	0.000	0.000	0.000	0.000
234	A	333	ILE	0	0.047	0.016	33.620	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	334	THR	0	-0.027	-0.019	33.778	0.000	0.000	0.000	0.000	0.000	0.000
236	A	335	ASN	0	-0.022	-0.009	34.326	0.008	0.008	0.000	0.000	0.000	0.000
237	A	336	ARG	1	0.931	0.974	30.792	0.042	0.042	0.000	0.000	0.000	0.000
238	A	337	LEU	0	0.022	0.031	28.252	0.002	0.002	0.000	0.000	0.000	0.000
239	A	338	SER	0	0.062	0.019	25.306	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	339	LEU	0	0.093	0.050	19.102	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	340	ALA	0	0.072	0.042	21.483	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	341	GLU	-1	-0.914	-0.971	22.512	-0.105	-0.105	0.000	0.000	0.000	0.000
243	A	342	ALA	0	-0.036	-0.020	24.900	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	343	THR	0	0.013	-0.001	20.071	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	344	LYS	1	0.952	0.971	21.938	0.210	0.210	0.000	0.000	0.000	0.000
246	A	345	LYS	1	0.972	1.012	25.332	0.116	0.116	0.000	0.000	0.000	0.000
247	A	346	GLU	-1	-0.832	-0.925	24.170	-0.232	-0.232	0.000	0.000	0.000	0.000
248	A	347	ILE	0	0.025	0.004	21.495	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	348	THR	0	-0.014	-0.015	25.676	0.003	0.003	0.000	0.000	0.000	0.000
250	A	349	PHE	0	-0.033	0.000	29.197	0.009	0.009	0.000	0.000	0.000	0.000
251	A	350	PHE	0	0.038	0.004	26.632	0.010	0.010	0.000	0.000	0.000	0.000
252	A	351	GLN	0	-0.010	0.002	27.504	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	352	THR	0	-0.065	-0.076	29.275	0.008	0.008	0.000	0.000	0.000	0.000
254	A	353	HIS	0	0.009	0.030	31.834	0.006	0.006	0.000	0.000	0.000	0.000
255	A	354	PRO	0	-0.031	-0.026	32.948	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	355	TYR	0	-0.039	-0.024	33.858	0.000	0.000	0.000	0.000	0.000	0.000
257	A	356	PHE	0	0.010	-0.026	29.255	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	357	ARG	1	0.983	1.025	28.277	0.166	0.166	0.000	0.000	0.000	0.000
259	A	358	VAL	0	-0.009	-0.021	27.292	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	359	LEU	0	-0.004	-0.002	27.506	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	360	LEU	0	-0.037	-0.012	25.490	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	361	GLU	-1	-0.885	-0.911	22.971	-0.329	-0.329	0.000	0.000	0.000	0.000
263	A	362	GLU	-1	-0.983	-0.966	22.013	-0.327	-0.327	0.000	0.000	0.000	0.000
264	A	363	GLY	0	-0.019	-0.003	21.721	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	364	SER	0	-0.099	-0.063	20.660	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	365	ALA	0	0.019	0.008	18.837	0.025	0.025	0.000	0.000	0.000	0.000
267	A	366	THR	0	-0.036	-0.058	20.763	0.011	0.011	0.000	0.000	0.000	0.000
268	A	367	VAL	0	0.020	0.014	18.579	0.012	0.012	0.000	0.000	0.000	0.000
269	A	368	PRO	0	0.063	0.029	18.709	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	369	ARG	1	0.945	0.981	13.300	0.615	0.615	0.000	0.000	0.000	0.000
271	A	370	LEU	0	0.005	0.006	15.454	-0.058	-0.058	0.000	0.000	0.000	0.000
272	A	371	ALA	0	0.063	0.021	15.376	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	372	GLU	-1	-0.888	-0.924	11.435	-0.788	-0.788	0.000	0.000	0.000	0.000
274	A	373	ARG	1	0.824	0.901	11.876	0.416	0.416	0.000	0.000	0.000	0.000
275	A	374	LEU	0	0.004	-0.012	13.956	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	375	THR	0	0.024	0.000	8.916	0.038	0.038	0.000	0.000	0.000	0.000
277	A	376	THR	0	-0.020	-0.014	9.323	-0.101	-0.101	0.000	0.000	0.000	0.000
278	A	377	GLU	-1	-0.825	-0.918	10.346	-0.492	-0.492	0.000	0.000	0.000	0.000
279	A	378	LEU	0	0.010	0.016	12.780	0.062	0.062	0.000	0.000	0.000	0.000
280	A	379	ILE	0	0.005	0.009	6.970	0.069	0.069	0.000	0.000	0.000	0.000
281	A	380	MET	0	-0.010	-0.015	10.008	0.074	0.074	0.000	0.000	0.000	0.000
282	A	381	HIS	0	-0.053	-0.012	11.736	0.110	0.110	0.000	0.000	0.000	0.000
283	A	382	ILE	0	0.046	0.011	12.453	0.063	0.063	0.000	0.000	0.000	0.000
284	A	383	GLN	0	-0.009	-0.017	9.021	0.089	0.089	0.000	0.000	0.000	0.000
285	A	384	LYS	1	0.911	0.971	12.333	0.330	0.330	0.000	0.000	0.000	0.000
286	A	385	SER	0	-0.024	-0.021	15.654	0.038	0.038	0.000	0.000	0.000	0.000
287	A	386	LEU	0	0.014	0.016	12.422	0.024	0.024	0.000	0.000	0.000	0.000
288	A	387	PRO	0	0.023	0.020	16.032	0.024	0.024	0.000	0.000	0.000	0.000
289	A	388	LEU	0	0.017	-0.003	18.852	0.011	0.011	0.000	0.000	0.000	0.000
290	A	389	LEU	0	0.006	0.026	17.980	0.004	0.004	0.000	0.000	0.000	0.000
291	A	390	GLU	-1	-0.853	-0.934	19.293	0.135	0.135	0.000	0.000	0.000	0.000
292	A	391	GLY	0	-0.027	-0.021	21.362	0.006	0.006	0.000	0.000	0.000	0.000
293	A	392	GLN	0	0.072	0.024	24.218	0.002	0.002	0.000	0.000	0.000	0.000
294	A	393	ILE	0	-0.003	0.014	21.598	0.001	0.001	0.000	0.000	0.000	0.000
295	A	394	ARG	1	0.881	0.941	23.378	-0.086	-0.086	0.000	0.000	0.000	0.000
296	A	395	GLU	-1	-0.935	-0.971	27.351	0.010	0.010	0.000	0.000	0.000	0.000
297	A	396	SER	0	-0.025	-0.020	28.810	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	397	HIS	0	0.017	0.014	29.189	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	398	GLN	0	-0.023	0.011	31.075	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	399	LYS	1	0.970	0.980	33.499	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	400	ALA	0	-0.018	0.000	33.985	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	401	THR	0	-0.011	-0.037	34.270	0.002	0.002	0.000	0.000	0.000	0.000
303	A	402	GLU	-1	-0.931	-0.972	36.868	0.021	0.021	0.000	0.000	0.000	0.000
304	A	403	GLU	-1	-0.882	-0.955	38.987	0.011	0.011	0.000	0.000	0.000	0.000
305	A	404	LEU	0	-0.014	-0.016	38.844	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	405	ARG	1	0.915	0.960	38.653	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	406	ARG	1	0.809	0.922	42.823	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	407	CYS	0	-0.050	-0.016	44.331	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	408	GLY	0	0.012	-0.017	44.751	0.001	0.001	0.000	0.000	0.000	0.000
310	A	409	ALA	0	-0.027	0.006	46.419	0.002	0.002	0.000	0.000	0.000	0.000
311	A	410	ASP	-1	-0.809	-0.897	47.059	0.030	0.030	0.000	0.000	0.000	0.000
312	A	411	ILE	0	-0.055	-0.041	46.503	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	412	PRO	0	-0.035	-0.003	50.655	0.000	0.000	0.000	0.000	0.000	0.000
314	A	413	SER	0	-0.016	-0.024	52.104	0.000	0.000	0.000	0.000	0.000	0.000
315	A	414	GLN	0	0.054	0.011	53.869	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	415	GLU	-1	-0.821	-0.907	57.299	0.022	0.022	0.000	0.000	0.000	0.000
317	A	416	ALA	0	0.008	-0.012	58.294	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	417	ASP	-1	-0.823	-0.916	53.547	0.035	0.035	0.000	0.000	0.000	0.000
319	A	418	LYS	1	0.819	0.920	55.990	-0.022	-0.022	0.000	0.000	0.000	0.000
320	A	419	MET	0	-0.037	-0.022	57.422	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	420	PHE	0	-0.009	0.004	56.469	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	421	PHE	0	0.063	0.036	53.353	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	422	LEU	0	-0.028	-0.016	57.038	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	423	ILE	0	0.000	-0.002	60.030	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	424	GLU	-1	-0.915	-0.958	55.172	0.030	0.030	0.000	0.000	0.000	0.000
326	A	425	LYS	1	0.870	0.942	54.765	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	426	ILE	0	0.005	0.004	58.978	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	427	LYS	1	0.932	0.984	61.003	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	428	MET	0	-0.040	-0.032	56.215	0.000	0.000	0.000	0.000	0.000	0.000
330	A	429	PHE	0	0.042	0.019	60.186	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	430	ASN	0	0.056	0.005	62.183	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	431	GLN	0	-0.026	-0.008	59.584	0.000	0.000	0.000	0.000	0.000	0.000
333	A	432	ASP	-1	-0.841	-0.908	59.390	0.017	0.017	0.000	0.000	0.000	0.000
334	A	433	ILE	0	-0.030	-0.010	62.764	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	434	GLU	-1	-0.797	-0.895	66.251	0.014	0.014	0.000	0.000	0.000	0.000
336	A	435	LYS	1	0.900	0.960	59.257	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	436	LEU	0	-0.064	-0.025	64.292	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	437	VAL	0	-0.078	-0.030	66.989	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	438	GLU	-1	-0.860	-0.924	68.418	0.013	0.013	0.000	0.000	0.000	0.000
340	A	439	GLY	0	-0.051	-0.008	67.919	0.000	0.000	0.000	0.000	0.000	0.000
341	A	440	GLU	-1	-1.004	-0.994	64.508	0.016	0.016	0.000	0.000	0.000	0.000
342	A	441	GLU	-1	-0.894	-0.959	62.165	0.010	0.010	0.000	0.000	0.000	0.000
343	A	442	VAL	0	-0.042	-0.035	55.909	0.000	0.000	0.000	0.000	0.000	0.000
344	A	443	VAL	0	-0.014	0.000	58.970	0.000	0.000	0.000	0.000	0.000	0.000
345	A	444	ARG	1	0.908	0.946	53.568	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	445	GLU	-1	-0.873	-0.948	55.243	0.006	0.006	0.000	0.000	0.000	0.000
347	A	446	ASN	0	-0.059	-0.029	57.208	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	447	GLU	-1	-0.897	-0.928	59.500	0.005	0.005	0.000	0.000	0.000	0.000
349	A	448	THR	0	-0.005	-0.008	61.724	0.001	0.001	0.000	0.000	0.000	0.000
350	A	449	ARG	1	0.908	0.945	61.927	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	450	LEU	0	0.032	0.017	66.101	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	451	TYR	0	0.073	0.029	68.689	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	452	ASN	0	-0.011	-0.021	67.584	0.000	0.000	0.000	0.000	0.000	0.000
354	A	453	LYS	1	0.973	1.001	65.462	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	454	ILE	0	0.056	0.034	71.747	0.000	0.000	0.000	0.000	0.000	0.000
356	A	455	ARG	1	0.911	0.961	73.678	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	456	GLU	-1	-0.979	-0.987	71.329	0.003	0.003	0.000	0.000	0.000	0.000
358	A	457	ASP	-1	-0.828	-0.919	75.767	0.002	0.002	0.000	0.000	0.000	0.000
359	A	458	PHE	0	0.000	-0.013	77.923	0.000	0.000	0.000	0.000	0.000	0.000
360	A	459	LYS	1	0.918	0.967	75.107	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	460	ASN	0	0.015	0.009	77.449	0.000	0.000	0.000	0.000	0.000	0.000
362	A	461	TRP	0	0.025	0.007	81.474	0.000	0.000	0.000	0.000	0.000	0.000
363	A	462	VAL	0	0.016	0.007	83.520	0.000	0.000	0.000	0.000	0.000	0.000
364	A	463	GLY	0	0.014	0.010	84.207	0.000	0.000	0.000	0.000	0.000	0.000
365	A	464	ILE	0	-0.004	-0.004	84.458	0.000	0.000	0.000	0.000	0.000	0.000
366	A	465	LEU	0	0.023	0.022	87.628	0.000	0.000	0.000	0.000	0.000	0.000
367	A	466	ALA	0	-0.015	0.049	88.823	0.000	0.000	0.000	0.000	0.000	0.000
368	A	467	THR	0	0.003	0.001	88.729	0.000	0.000	0.000	0.000	0.000	0.000
369	A	468	ASN	0	-0.013	-0.023	91.342	0.000	0.000	0.000	0.000	0.000	0.000
370	A	469	THR	0	-0.019	-0.058	93.028	0.000	0.000	0.000	0.000	0.000	0.000
371	A	470	GLN	0	-0.029	-0.023	92.165	0.000	0.000	0.000	0.000	0.000	0.000
372	A	471	LYS	1	0.955	0.991	95.600	0.000	0.000	0.000	0.000	0.000	0.000
373	A	472	VAL	0	0.014	0.001	97.380	0.000	0.000	0.000	0.000	0.000	0.000
374	A	473	LYS	1	0.961	0.998	98.899	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	474	ASN	0	-0.002	-0.013	98.736	0.000	0.000	0.000	0.000	0.000	0.000
376	A	475	ILE	0	-0.026	-0.005	100.308	0.000	0.000	0.000	0.000	0.000	0.000
377	A	476	ILE	0	0.006	0.002	103.334	0.000	0.000	0.000	0.000	0.000	0.000
378	A	477	HIS	0	-0.055	-0.014	104.659	0.000	0.000	0.000	0.000	0.000	0.000
379	A	478	GLU	-1	-0.896	-0.959	105.830	0.000	0.000	0.000	0.000	0.000	0.000
380	A	479	GLU	-1	-0.970	-0.987	107.625	0.000	0.000	0.000	0.000	0.000	0.000
381	A	480	VAL	0	-0.031	-0.020	109.167	0.000	0.000	0.000	0.000	0.000	0.000
382	A	481	GLU	-1	-0.833	-0.908	110.373	0.000	0.000	0.000	0.000	0.000	0.000
383	A	482	LYS	1	0.904	0.961	112.064	0.000	0.000	0.000	0.000	0.000	0.000
384	A	483	TYR	0	-0.075	-0.066	112.252	0.000	0.000	0.000	0.000	0.000	0.000
385	A	484	GLU	-1	-0.872	-0.924	114.542	0.001	0.001	0.000	0.000	0.000	0.000
386	A	485	LYS	1	0.826	0.909	114.980	0.000	0.000	0.000	0.000	0.000	0.000
387	A	486	GLN	0	-0.098	-0.039	117.234	0.000	0.000	0.000	0.000	0.000	0.000
388	A	487	ALA	0	-0.019	-0.011	119.990	0.000	0.000	0.000	0.000	0.000	0.000
389	A	488	ALA	0	0.037	0.021	122.094	0.000	0.000	0.000	0.000	0.000	0.000
390	A	489	ALA	0	-0.025	-0.013	123.671	0.000	0.000	0.000	0.000	0.000	0.000
391	A	490	ALA	0	-0.025	-0.010	126.860	0.000	0.000	0.000	0.000	0.000	0.000
392	A	491	GLU	-1	-0.941	-0.963	128.213	0.001	0.001	0.000	0.000	0.000	0.000
393	A	492	LEU	0	-0.020	-0.020	125.695	0.000	0.000	0.000	0.000	0.000	0.000
394	A	493	LEU	0	-0.037	-0.016	127.137	0.000	0.000	0.000	0.000	0.000	0.000
395	A	494	GLY	0	-0.021	0.023	123.864	0.000	0.000	0.000	0.000	0.000	0.000
396	A	495	PHE	0	0.028	-0.024	120.782	0.000	0.000	0.000	0.000	0.000	0.000
397	A	496	VAL	0	-0.012	-0.011	117.568	0.000	0.000	0.000	0.000	0.000	0.000
398	A	497	ASN	0	-0.035	-0.009	115.061	0.000	0.000	0.000	0.000	0.000	0.000
399	A	498	TYR	0	0.100	0.052	114.413	0.000	0.000	0.000	0.000	0.000	0.000
400	A	499	LYS	1	0.856	0.896	110.239	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	500	THR	0	0.030	0.007	110.535	0.000	0.000	0.000	0.000	0.000	0.000
402	A	501	PHE	0	0.065	0.022	106.780	0.000	0.000	0.000	0.000	0.000	0.000
403	A	502	GLU	-1	-0.790	-0.857	106.536	0.002	0.002	0.000	0.000	0.000	0.000
404	A	503	ILE	0	0.002	0.001	105.255	0.000	0.000	0.000	0.000	0.000	0.000
405	A	504	ILE	0	0.013	0.015	103.550	0.000	0.000	0.000	0.000	0.000	0.000
406	A	505	VAL	0	-0.009	-0.008	101.339	0.000	0.000	0.000	0.000	0.000	0.000
407	A	506	HIS	0	0.016	0.012	100.568	0.000	0.000	0.000	0.000	0.000	0.000
408	A	507	GLN	0	-0.027	-0.019	99.866	0.000	0.000	0.000	0.000	0.000	0.000
409	A	508	TYR	0	-0.049	-0.025	94.704	0.000	0.000	0.000	0.000	0.000	0.000
410	A	509	ILE	0	0.007	0.006	95.917	0.000	0.000	0.000	0.000	0.000	0.000
411	A	510	GLN	0	0.036	0.013	95.013	0.000	0.000	0.000	0.000	0.000	0.000
412	A	511	GLN	0	-0.084	-0.047	94.137	0.000	0.000	0.000	0.000	0.000	0.000
413	A	512	LEU	0	-0.050	-0.020	90.891	0.000	0.000	0.000	0.000	0.000	0.000
414	A	513	VAL	0	-0.017	0.002	90.114	0.000	0.000	0.000	0.000	0.000	0.000
415	A	514	GLU	-1	-0.851	-0.936	88.896	0.001	0.001	0.000	0.000	0.000	0.000
416	A	515	PRO	0	-0.032	-0.009	86.178	0.000	0.000	0.000	0.000	0.000	0.000
417	A	516	ALA	0	0.017	0.013	84.824	0.000	0.000	0.000	0.000	0.000	0.000
418	A	517	LEU	0	0.033	0.022	84.337	0.000	0.000	0.000	0.000	0.000	0.000
419	A	518	SER	0	-0.002	0.000	82.701	0.000	0.000	0.000	0.000	0.000	0.000
420	A	519	MET	0	-0.072	-0.014	80.025	0.000	0.000	0.000	0.000	0.000	0.000
421	A	520	LEU	0	-0.014	-0.011	79.438	0.000	0.000	0.000	0.000	0.000	0.000
422	A	521	GLN	0	-0.008	-0.001	78.077	0.001	0.001	0.000	0.000	0.000	0.000
423	A	522	LYS	1	0.916	0.958	74.531	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	523	ALA	0	-0.009	-0.011	74.933	0.000	0.000	0.000	0.000	0.000	0.000
425	A	524	MET	0	-0.003	-0.007	74.362	0.000	0.000	0.000	0.000	0.000	0.000
426	A	525	GLU	-1	-0.873	-0.930	73.302	0.001	0.001	0.000	0.000	0.000	0.000
427	A	526	ILE	0	-0.056	-0.026	68.044	0.000	0.000	0.000	0.000	0.000	0.000
428	A	527	ILE	0	0.015	-0.008	69.384	0.000	0.000	0.000	0.000	0.000	0.000
429	A	528	GLN	0	0.030	0.026	69.624	0.000	0.000	0.000	0.000	0.000	0.000
430	A	529	GLN	0	-0.059	-0.030	64.488	0.000	0.000	0.000	0.000	0.000	0.000
431	A	530	ALA	0	-0.016	-0.009	65.256	0.000	0.000	0.000	0.000	0.000	0.000
432	A	531	PHE	0	0.049	0.005	64.729	0.001	0.001	0.000	0.000	0.000	0.000
433	A	532	ILE	0	0.006	0.009	64.272	0.001	0.001	0.000	0.000	0.000	0.000
434	A	533	ASN	0	-0.005	0.003	61.388	0.000	0.000	0.000	0.000	0.000	0.000
435	A	534	VAL	0	-0.004	0.001	60.515	0.001	0.001	0.000	0.000	0.000	0.000
436	A	535	ALA	0	-0.002	-0.007	60.578	0.001	0.001	0.000	0.000	0.000	0.000
437	A	536	LYS	1	0.972	0.994	56.909	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	537	LYS	1	0.891	0.942	54.971	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	538	HIS	0	-0.096	-0.074	55.874	0.001	0.001	0.000	0.000	0.000	0.000
440	A	539	PHE	0	-0.055	-0.031	57.114	0.002	0.002	0.000	0.000	0.000	0.000
441	A	540	GLY	0	0.029	0.024	55.457	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	541	GLU	-1	-0.871	-0.912	50.594	0.017	0.017	0.000	0.000	0.000	0.000
443	A	542	PHE	0	0.021	0.011	54.081	0.000	0.000	0.000	0.000	0.000	0.000
444	A	543	PHE	0	0.067	0.033	57.510	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	544	ASN	0	0.033	0.001	59.942	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	545	LEU	0	0.016	0.013	60.175	0.000	0.000	0.000	0.000	0.000	0.000
447	A	546	ASN	0	0.018	0.005	60.740	0.000	0.000	0.000	0.000	0.000	0.000
448	A	547	GLN	0	-0.054	-0.027	62.763	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	548	THR	0	-0.017	-0.006	65.702	0.000	0.000	0.000	0.000	0.000	0.000
450	A	549	VAL	0	0.016	0.009	64.109	0.000	0.000	0.000	0.000	0.000	0.000
451	A	550	GLN	0	0.021	0.003	64.032	0.000	0.000	0.000	0.000	0.000	0.000
452	A	551	SER	0	0.013	0.019	67.863	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	552	THR	0	-0.021	-0.007	70.318	0.000	0.000	0.000	0.000	0.000	0.000
454	A	553	ILE	0	-0.030	-0.022	66.981	0.000	0.000	0.000	0.000	0.000	0.000
455	A	554	GLU	-1	-0.855	-0.923	71.403	0.004	0.004	0.000	0.000	0.000	0.000
456	A	555	ASP	-1	-0.875	-0.944	73.544	0.006	0.006	0.000	0.000	0.000	0.000
457	A	556	ILE	0	-0.080	-0.044	73.303	0.000	0.000	0.000	0.000	0.000	0.000
458	A	557	LYS	1	0.911	0.971	73.769	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	558	VAL	0	0.025	0.063	76.243	0.000	0.000	0.000	0.000	0.000	0.000
460	A	559	LYS	1	0.919	0.956	79.125	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	560	HIS	0	-0.041	-0.027	78.521	0.000	0.000	0.000	0.000	0.000	0.000
462	A	561	THR	0	0.029	-0.038	78.967	0.000	0.000	0.000	0.000	0.000	0.000
463	A	562	ALA	0	0.017	0.019	81.350	0.000	0.000	0.000	0.000	0.000	0.000
464	A	563	LYS	1	0.873	0.940	82.154	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	564	ALA	0	0.033	0.019	82.355	0.000	0.000	0.000	0.000	0.000	0.000
466	A	565	GLU	-1	-0.870	-0.939	84.476	0.003	0.003	0.000	0.000	0.000	0.000
467	A	566	ASN	0	-0.030	-0.022	86.619	0.000	0.000	0.000	0.000	0.000	0.000
468	A	567	MET	0	-0.049	-0.027	87.212	0.000	0.000	0.000	0.000	0.000	0.000
469	A	568	ILE	0	0.024	0.023	84.782	0.000	0.000	0.000	0.000	0.000	0.000
470	A	569	GLN	0	0.014	-0.004	89.231	0.000	0.000	0.000	0.000	0.000	0.000
471	A	570	LEU	0	-0.042	-0.028	92.091	0.000	0.000	0.000	0.000	0.000	0.000
472	A	571	GLN	0	0.024	0.007	91.026	0.000	0.000	0.000	0.000	0.000	0.000
473	A	572	PHE	0	0.028	0.000	89.914	0.000	0.000	0.000	0.000	0.000	0.000
474	A	573	ARG	1	0.932	0.974	94.313	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	574	MET	0	-0.057	-0.021	94.172	0.000	0.000	0.000	0.000	0.000	0.000
476	A	575	GLU	-1	-0.791	-0.861	95.028	0.004	0.004	0.000	0.000	0.000	0.000
477	A	576	GLN	0	-0.053	-0.018	98.075	0.000	0.000	0.000	0.000	0.000	0.000
478	A	577	MET	0	-0.058	-0.030	100.861	0.000	0.000	0.000	0.000	0.000	0.000
479	A	578	VAL	0	-0.033	-0.002	101.573	0.000	0.000	0.000	0.000	0.000	0.000
480	A	579	PHE	0	0.006	0.013	102.967	0.000	0.000	0.000	0.000	0.000	0.000
481	A	622	SER	0	-0.029	-0.026	115.101	0.000	0.000	0.000	0.000	0.000	0.000
482	A	623	PHE	0	0.028	0.009	115.103	0.000	0.000	0.000	0.000	0.000	0.000
483	A	624	THR	0	0.033	0.020	109.813	0.000	0.000	0.000	0.000	0.000	0.000
484	A	625	GLU	-1	-0.891	-0.947	110.048	0.002	0.002	0.000	0.000	0.000	0.000
485	A	626	ILE	0	0.056	0.021	109.565	0.000	0.000	0.000	0.000	0.000	0.000
486	A	627	GLY	0	0.044	0.021	107.330	0.000	0.000	0.000	0.000	0.000	0.000
487	A	628	ILE	0	-0.031	-0.009	105.456	0.000	0.000	0.000	0.000	0.000	0.000
488	A	629	HIS	0	-0.023	-0.014	104.728	0.000	0.000	0.000	0.000	0.000	0.000
489	A	630	LEU	0	0.040	0.015	104.487	0.000	0.000	0.000	0.000	0.000	0.000
490	A	631	ASN	0	0.021	0.012	101.574	0.000	0.000	0.000	0.000	0.000	0.000
491	A	632	ALA	0	-0.019	-0.004	100.141	0.000	0.000	0.000	0.000	0.000	0.000
492	A	633	TYR	0	0.026	0.016	99.720	0.000	0.000	0.000	0.000	0.000	0.000
493	A	634	PHE	0	0.035	0.009	98.227	0.000	0.000	0.000	0.000	0.000	0.000
494	A	635	LEU	0	-0.033	-0.009	94.095	0.000	0.000	0.000	0.000	0.000	0.000
495	A	636	GLU	-1	-0.911	-0.968	94.809	0.005	0.005	0.000	0.000	0.000	0.000
496	A	637	THR	0	-0.001	-0.015	94.955	0.000	0.000	0.000	0.000	0.000	0.000
497	A	638	SER	0	-0.042	-0.001	92.016	0.000	0.000	0.000	0.000	0.000	0.000
498	A	639	LYS	1	0.938	0.958	90.493	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	640	ARG	1	0.829	0.878	89.968	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	641	LEU	0	0.043	0.012	90.428	0.000	0.000	0.000	0.000	0.000	0.000
501	A	642	ALA	0	-0.049	-0.022	86.916	0.000	0.000	0.000	0.000	0.000	0.000
502	A	643	ASN	0	-0.076	-0.039	85.592	0.000	0.000	0.000	0.000	0.000	0.000
503	A	644	GLN	0	0.025	0.027	85.682	0.000	0.000	0.000	0.000	0.000	0.000
504	A	645	ILE	0	0.016	-0.002	84.673	0.000	0.000	0.000	0.000	0.000	0.000
505	A	646	PRO	0	0.002	-0.014	81.343	0.000	0.000	0.000	0.000	0.000	0.000
506	A	647	PHE	0	0.003	0.010	81.378	0.000	0.000	0.000	0.000	0.000	0.000
507	A	648	ILE	0	-0.005	0.010	82.465	0.000	0.000	0.000	0.000	0.000	0.000
508	A	649	ILE	0	0.020	0.003	78.776	0.000	0.000	0.000	0.000	0.000	0.000
509	A	650	GLN	0	-0.012	-0.010	77.326	0.001	0.001	0.000	0.000	0.000	0.000
510	A	651	TYR	0	-0.035	-0.011	77.839	0.000	0.000	0.000	0.000	0.000	0.000
511	A	652	PHE	0	0.021	-0.009	79.350	0.000	0.000	0.000	0.000	0.000	0.000
512	A	653	MET	0	-0.031	-0.010	76.287	0.000	0.000	0.000	0.000	0.000	0.000
513	A	654	LEU	0	-0.019	-0.010	72.140	0.000	0.000	0.000	0.000	0.000	0.000
514	A	655	ARG	1	0.826	0.913	72.540	-0.012	-0.012	0.000	0.000	0.000	0.000
515	A	656	GLU	-1	-0.876	-0.928	75.465	0.011	0.011	0.000	0.000	0.000	0.000
516	A	657	ASN	0	-0.024	-0.005	73.440	0.001	0.001	0.000	0.000	0.000	0.000
517	A	658	GLY	0	0.054	0.023	71.640	0.000	0.000	0.000	0.000	0.000	0.000
518	A	659	ASP	-1	-0.845	-0.931	71.817	0.013	0.013	0.000	0.000	0.000	0.000
519	A	660	SER	0	-0.089	-0.059	73.771	0.001	0.001	0.000	0.000	0.000	0.000
520	A	661	LEU	0	-0.001	0.006	68.166	0.000	0.000	0.000	0.000	0.000	0.000
521	A	662	GLN	0	-0.016	-0.013	68.437	0.001	0.001	0.000	0.000	0.000	0.000
522	A	663	LYS	1	0.940	0.961	70.196	-0.012	-0.012	0.000	0.000	0.000	0.000
523	A	664	ALA	0	0.027	0.021	71.896	0.000	0.000	0.000	0.000	0.000	0.000
524	A	665	MET	0	-0.037	-0.012	64.706	0.000	0.000	0.000	0.000	0.000	0.000
525	A	666	MET	0	-0.057	-0.036	67.910	0.001	0.001	0.000	0.000	0.000	0.000
526	A	667	GLN	0	-0.020	-0.001	69.566	0.000	0.000	0.000	0.000	0.000	0.000
527	A	668	ILE	0	-0.012	0.001	66.320	0.000	0.000	0.000	0.000	0.000	0.000
528	A	669	LEU	0	-0.050	-0.018	65.299	0.000	0.000	0.000	0.000	0.000	0.000
529	A	670	GLN	0	0.010	0.036	67.514	0.000	0.000	0.000	0.000	0.000	0.000
530	A	671	GLU	-1	-0.928	-0.950	69.625	0.015	0.015	0.000	0.000	0.000	0.000
531	A	672	LYS	1	1.021	0.998	64.619	-0.022	-0.022	0.000	0.000	0.000	0.000
532	A	673	ASN	0	-0.003	-0.006	65.544	0.001	0.001	0.000	0.000	0.000	0.000
533	A	674	ARG	1	0.962	0.992	66.393	-0.012	-0.012	0.000	0.000	0.000	0.000
534	A	675	TYR	0	-0.033	-0.054	61.816	0.000	0.000	0.000	0.000	0.000	0.000
535	A	676	SER	0	-0.012	-0.013	60.186	0.000	0.000	0.000	0.000	0.000	0.000
536	A	677	TRP	0	0.016	0.033	60.446	0.000	0.000	0.000	0.000	0.000	0.000
537	A	678	LEU	0	-0.027	-0.016	62.122	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	679	LEU	0	-0.028	-0.019	57.082	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	680	GLN	0	-0.038	-0.003	55.880	0.001	0.001	0.000	0.000	0.000	0.000
540	A	681	GLU	-1	-0.891	-0.955	50.763	0.019	0.019	0.000	0.000	0.000	0.000
541	A	682	GLN	0	0.041	0.017	51.799	0.000	0.000	0.000	0.000	0.000	0.000
542	A	683	SER	0	-0.064	-0.031	51.169	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	684	GLU	-1	-0.919	-0.957	48.626	0.002	0.002	0.000	0.000	0.000	0.000
544	A	685	THR	0	-0.046	-0.078	46.859	0.000	0.000	0.000	0.000	0.000	0.000
545	A	686	ALA	0	0.070	0.047	46.074	0.002	0.002	0.000	0.000	0.000	0.000
546	A	687	THR	0	0.002	-0.006	43.448	0.003	0.003	0.000	0.000	0.000	0.000
547	A	688	LYS	1	0.955	0.985	41.612	-0.008	-0.008	0.000	0.000	0.000	0.000
548	A	689	ARG	1	0.919	0.975	41.259	-0.023	-0.023	0.000	0.000	0.000	0.000
549	A	690	ARG	1	0.886	0.938	39.512	-0.017	-0.017	0.000	0.000	0.000	0.000
550	A	691	ILE	0	0.015	0.006	37.312	0.003	0.003	0.000	0.000	0.000	0.000
551	A	692	LEU	0	-0.012	-0.010	36.638	0.001	0.001	0.000	0.000	0.000	0.000
552	A	693	LYS	1	0.987	1.002	36.101	-0.043	-0.043	0.000	0.000	0.000	0.000
553	A	694	GLU	-1	-0.879	-0.937	34.826	0.033	0.033	0.000	0.000	0.000	0.000
554	A	695	ARG	1	0.900	0.961	31.975	-0.011	-0.011	0.000	0.000	0.000	0.000
555	A	696	ILE	0	0.019	0.012	31.218	0.004	0.004	0.000	0.000	0.000	0.000
556	A	697	TYR	0	0.022	0.019	31.027	0.006	0.006	0.000	0.000	0.000	0.000
557	A	698	ARG	1	0.934	0.977	28.530	-0.015	-0.015	0.000	0.000	0.000	0.000
558	A	699	LEU	0	0.006	0.009	26.949	0.006	0.006	0.000	0.000	0.000	0.000
559	A	700	THR	0	-0.106	-0.082	26.303	0.010	0.010	0.000	0.000	0.000	0.000
560	A	701	GLN	0	0.011	0.000	25.784	0.020	0.020	0.000	0.000	0.000	0.000
561	A	702	ALA	0	0.028	0.022	22.707	0.015	0.015	0.000	0.000	0.000	0.000
562	A	703	ARG	1	0.918	0.961	21.496	-0.140	-0.140	0.000	0.000	0.000	0.000
563	A	704	HIS	0	0.030	0.019	22.023	0.016	0.016	0.000	0.000	0.000	0.000
564	A	705	ALA	0	0.067	0.031	19.365	0.028	0.028	0.000	0.000	0.000	0.000
565	A	706	LEU	0	-0.021	-0.011	16.474	0.031	0.031	0.000	0.000	0.000	0.000
566	A	707	CYS	0	-0.066	-0.040	17.238	0.029	0.029	0.000	0.000	0.000	0.000
567	A	708	GLN	0	0.015	0.011	18.013	0.006	0.006	0.000	0.000	0.000	0.000
568	A	709	PHE	0	-0.025	0.028	9.785	0.064	0.064	0.000	0.000	0.000	0.000
569	A	710	SER	0	-0.094	-0.045	13.023	0.064	0.064	0.000	0.000	0.000	0.000
570	A	711	SER	0	-0.059	-0.059	13.312	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:93:TYR)