FMO DATABASE

FMODB ID: KGNY3

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10353020.338175
FMO2-HF: Nuclear repulsion	10123775.947988
FMO2-HF: Total energy	-229244.390187
FMO2-MP2: Total energy	-229910.125799

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.
-7.753	-1.513	3.02	-3.398	-5.861	-0.005

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 : 0.012 / q_NPA : -0.012

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	0.052	0.009	2.565	-3.486	0.787	1.234	-2.099	-3.407	-0.009
4	A	96	LYS	1	0.901	0.950	2.222	-4.172	-2.738	1.784	-1.152	-2.066	0.004
5	A	97	VAL	0	0.021	0.005	3.963	-0.628	-0.095	0.002	-0.147	-0.388	0.000
6	A	98	ARG	1	0.877	0.933	6.118	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	99	PRO	0	0.059	0.033	7.068	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	100	CYS	0	-0.084	-0.027	7.949	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	101	ILE	0	0.030	-0.001	9.815	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	102	ASP	-1	-0.818	-0.901	12.045	0.187	0.187	0.000	0.000	0.000	0.000
11	A	103	LEU	0	-0.018	0.013	13.186	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	104	ILE	0	-0.004	-0.010	14.467	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	105	ASP	-1	-0.761	-0.854	16.345	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	106	SER	0	-0.076	-0.044	17.728	0.006	0.006	0.000	0.000	0.000	0.000
15	A	107	LEU	0	-0.019	-0.017	18.257	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	108	ARG	1	0.848	0.902	18.561	0.054	0.054	0.000	0.000	0.000	0.000
17	A	109	ALA	0	-0.045	-0.007	22.192	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	110	LEU	0	-0.013	0.000	23.826	0.000	0.000	0.000	0.000	0.000	0.000
19	A	111	GLY	0	0.070	0.041	25.414	0.001	0.001	0.000	0.000	0.000	0.000
20	A	112	VAL	0	-0.059	-0.018	24.503	0.000	0.000	0.000	0.000	0.000	0.000
21	A	113	GLU	-1	-0.818	-0.904	25.488	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	114	GLN	0	-0.044	-0.023	26.408	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	115	ASP	-1	-0.888	-0.937	29.048	0.005	0.005	0.000	0.000	0.000	0.000
24	A	116	LEU	0	0.007	0.012	23.979	0.002	0.002	0.000	0.000	0.000	0.000
25	A	117	ALA	0	-0.036	-0.005	24.476	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	118	LEU	0	0.008	-0.010	20.104	0.004	0.004	0.000	0.000	0.000	0.000
27	A	119	PRO	0	-0.005	-0.001	17.224	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	120	ALA	0	-0.002	0.006	19.024	0.013	0.013	0.000	0.000	0.000	0.000
29	A	121	ILE	0	0.034	0.025	16.308	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	122	ALA	0	0.003	0.017	20.518	0.015	0.015	0.000	0.000	0.000	0.000
31	A	123	VAL	0	-0.005	-0.001	23.324	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	124	ILE	0	-0.020	-0.006	25.671	0.017	0.017	0.000	0.000	0.000	0.000
33	A	125	GLY	0	0.078	0.014	29.057	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	126	ASP	-1	-0.776	-0.865	31.722	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	127	GLN	0	0.018	0.035	34.226	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	128	SER	0	-0.098	-0.049	36.083	0.000	0.000	0.000	0.000	0.000	0.000
37	A	129	SER	0	-0.009	-0.029	32.067	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	130	GLY	0	0.013	0.002	32.391	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	131	LYS	1	0.883	0.935	28.034	0.091	0.091	0.000	0.000	0.000	0.000
40	A	132	SER	0	-0.035	-0.033	27.637	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	133	SER	0	0.003	-0.011	28.671	0.001	0.001	0.000	0.000	0.000	0.000
42	A	134	VAL	0	0.026	0.011	23.665	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	135	LEU	0	0.011	-0.001	23.326	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	136	GLU	-1	-0.896	-0.903	24.196	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	137	ALA	0	-0.041	-0.019	23.896	0.004	0.004	0.000	0.000	0.000	0.000
46	A	138	LEU	0	-0.070	-0.023	18.621	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	139	SER	0	-0.001	-0.023	20.001	0.004	0.004	0.000	0.000	0.000	0.000
48	A	140	GLY	0	0.008	0.007	22.091	0.015	0.015	0.000	0.000	0.000	0.000
49	A	141	VAL	0	-0.062	-0.038	24.564	0.007	0.007	0.000	0.000	0.000	0.000
50	A	142	ALA	0	0.016	0.012	27.043	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	143	LEU	0	-0.025	-0.017	29.294	0.005	0.005	0.000	0.000	0.000	0.000
52	A	144	PRO	0	0.044	0.044	32.736	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	145	ARG	1	0.877	0.913	35.299	0.069	0.069	0.000	0.000	0.000	0.000
54	A	146	GLY	0	0.025	-0.005	38.378	0.002	0.002	0.000	0.000	0.000	0.000
55	A	147	SER	0	-0.001	-0.018	36.553	0.003	0.003	0.000	0.000	0.000	0.000
56	A	148	GLY	0	-0.019	-0.005	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	149	ILE	0	-0.099	-0.051	38.280	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	150	VAL	0	0.049	0.012	35.369	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	151	THR	0	-0.025	0.017	30.879	0.006	0.006	0.000	0.000	0.000	0.000
60	A	152	ARG	1	0.819	0.905	34.323	0.026	0.026	0.000	0.000	0.000	0.000
61	A	153	CYS	0	-0.061	-0.030	33.560	0.001	0.001	0.000	0.000	0.000	0.000
62	A	154	PRO	0	0.018	0.005	28.653	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	155	LEU	0	-0.020	0.001	26.584	0.009	0.009	0.000	0.000	0.000	0.000
64	A	156	VAL	0	-0.031	-0.027	22.343	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	157	LEU	0	0.017	0.021	21.207	0.015	0.015	0.000	0.000	0.000	0.000
66	A	158	LYS	1	0.896	0.945	18.640	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	159	LEU	0	-0.030	0.000	16.923	0.023	0.023	0.000	0.000	0.000	0.000
68	A	160	LYS	1	0.827	0.903	11.798	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	161	LYS	1	0.895	0.944	11.475	0.137	0.137	0.000	0.000	0.000	0.000
70	A	162	GLN	0	0.004	-0.019	12.490	0.090	0.090	0.000	0.000	0.000	0.000
71	A	163	PRO	0	-0.018	-0.010	13.225	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	164	CYS	0	-0.052	-0.015	16.171	0.018	0.018	0.000	0.000	0.000	0.000
73	A	165	GLU	-1	-0.885	-0.946	19.179	0.079	0.079	0.000	0.000	0.000	0.000
74	A	166	ALA	0	-0.066	-0.041	20.979	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	167	TRP	0	0.039	0.032	22.157	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	168	ALA	0	-0.030	-0.028	22.824	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	169	GLY	0	0.081	0.045	24.805	0.005	0.005	0.000	0.000	0.000	0.000
78	A	170	ARG	1	0.827	0.902	25.773	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	171	ILE	0	0.075	0.037	24.783	0.003	0.003	0.000	0.000	0.000	0.000
80	A	172	SER	0	-0.065	-0.043	28.657	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	173	TYR	0	0.048	0.012	30.777	0.006	0.006	0.000	0.000	0.000	0.000
82	A	174	ARG	1	0.746	0.847	32.292	0.000	0.000	0.000	0.000	0.000	0.000
83	A	175	ASN	0	-0.001	0.000	32.114	0.003	0.003	0.000	0.000	0.000	0.000
84	A	176	THR	0	-0.023	-0.013	32.646	0.002	0.002	0.000	0.000	0.000	0.000
85	A	177	GLU	-1	-0.876	-0.951	26.728	0.064	0.064	0.000	0.000	0.000	0.000
86	A	178	LEU	0	-0.070	-0.021	30.585	0.001	0.001	0.000	0.000	0.000	0.000
87	A	179	GLU	-1	-0.845	-0.926	28.720	0.068	0.068	0.000	0.000	0.000	0.000
88	A	180	LEU	0	-0.082	-0.038	28.568	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	181	GLN	0	-0.021	0.001	27.877	0.003	0.003	0.000	0.000	0.000	0.000
90	A	182	ASP	-1	-0.777	-0.896	28.947	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	183	PRO	0	0.008	-0.013	26.481	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	184	GLY	0	0.037	0.020	28.794	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	185	GLN	0	-0.028	-0.024	32.461	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	186	VAL	0	0.034	0.028	27.684	0.001	0.001	0.000	0.000	0.000	0.000
95	A	187	GLU	-1	-0.786	-0.861	30.946	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	188	LYS	1	0.864	0.914	32.768	0.022	0.022	0.000	0.000	0.000	0.000
97	A	189	GLU	-1	-0.789	-0.872	33.182	0.006	0.006	0.000	0.000	0.000	0.000
98	A	190	ILE	0	0.011	0.016	29.016	0.002	0.002	0.000	0.000	0.000	0.000
99	A	191	HIS	0	-0.020	-0.007	33.319	0.002	0.002	0.000	0.000	0.000	0.000
100	A	192	LYS	1	0.885	0.927	36.755	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	193	ALA	0	0.017	0.010	34.132	0.002	0.002	0.000	0.000	0.000	0.000
102	A	194	GLN	0	0.064	0.028	32.784	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	195	ASN	0	-0.027	-0.014	37.051	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	196	VAL	0	0.009	0.018	38.430	0.001	0.001	0.000	0.000	0.000	0.000
105	A	197	MET	0	-0.059	-0.018	32.860	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	198	ALA	0	-0.065	-0.016	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	199	GLY	0	0.064	0.038	40.663	0.000	0.000	0.000	0.000	0.000	0.000
108	A	200	ASN	0	-0.054	-0.029	43.326	0.000	0.000	0.000	0.000	0.000	0.000
109	A	201	GLY	0	0.012	0.006	44.763	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	202	ARG	1	0.860	0.915	40.248	0.040	0.040	0.000	0.000	0.000	0.000
111	A	203	GLY	0	0.039	0.021	42.156	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	204	ILE	0	-0.046	-0.033	37.178	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	205	SER	0	0.016	0.008	36.707	0.003	0.003	0.000	0.000	0.000	0.000
114	A	206	HIS	0	0.043	0.010	33.731	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	207	GLU	-1	-0.798	-0.851	32.345	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	208	LEU	0	0.025	0.009	26.566	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	209	ILE	0	0.005	-0.011	29.047	0.008	0.008	0.000	0.000	0.000	0.000
118	A	210	SER	0	0.023	0.018	24.106	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	211	LEU	0	-0.048	-0.032	24.575	0.010	0.010	0.000	0.000	0.000	0.000
120	A	212	GLU	-1	-0.838	-0.907	20.217	0.048	0.048	0.000	0.000	0.000	0.000
121	A	213	ILE	0	0.007	-0.002	20.939	0.012	0.012	0.000	0.000	0.000	0.000
122	A	214	THR	0	0.028	0.017	17.043	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	215	SER	0	0.058	0.019	17.746	0.012	0.012	0.000	0.000	0.000	0.000
124	A	216	PRO	0	0.024	0.025	15.967	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	217	GLU	-1	-0.939	-0.967	16.563	-0.107	-0.107	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.039	-0.009	17.073	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	219	PRO	0	-0.031	-0.027	13.568	0.001	0.001	0.000	0.000	0.000	0.000
128	A	220	ASP	-1	-0.797	-0.897	10.718	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	221	LEU	0	-0.037	-0.015	12.180	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	222	THR	0	-0.013	-0.027	14.618	0.037	0.037	0.000	0.000	0.000	0.000
131	A	223	ILE	0	-0.061	-0.023	17.164	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	224	ILE	0	0.002	-0.015	20.002	0.025	0.025	0.000	0.000	0.000	0.000
133	A	225	ASP	-1	-0.807	-0.889	23.638	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	226	LEU	0	-0.001	0.007	26.614	0.015	0.015	0.000	0.000	0.000	0.000
135	A	227	PRO	0	0.008	0.002	29.694	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	228	GLY	0	0.010	0.011	33.266	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	229	ILE	0	0.010	-0.001	33.642	0.007	0.007	0.000	0.000	0.000	0.000
138	A	230	THR	0	-0.014	-0.009	36.886	0.004	0.004	0.000	0.000	0.000	0.000
139	A	238	PRO	0	-0.056	0.018	48.475	0.000	0.000	0.000	0.000	0.000	0.000
140	A	239	ARG	1	0.959	0.971	46.041	0.032	0.032	0.000	0.000	0.000	0.000
141	A	240	ASP	-1	-0.859	-0.944	46.267	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	241	ILE	0	0.035	-0.024	41.797	0.002	0.002	0.000	0.000	0.000	0.000
143	A	242	GLY	0	0.045	0.010	40.486	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	243	LEU	0	0.034	0.034	39.887	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	244	GLN	0	0.016	-0.008	40.046	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	245	ILE	0	0.000	0.010	35.467	0.000	0.000	0.000	0.000	0.000	0.000
147	A	246	LYS	1	0.898	0.926	35.487	0.067	0.067	0.000	0.000	0.000	0.000
148	A	247	ALA	0	-0.002	0.004	35.571	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	248	LEU	0	-0.038	-0.016	32.420	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	249	ILE	0	0.038	0.002	30.526	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	250	LYS	1	0.878	0.939	30.738	0.066	0.066	0.000	0.000	0.000	0.000
152	A	251	LYS	1	0.855	0.931	31.226	0.033	0.033	0.000	0.000	0.000	0.000
153	A	252	TYR	0	-0.021	-0.009	26.116	0.004	0.004	0.000	0.000	0.000	0.000
154	A	253	ILE	0	0.040	0.017	27.165	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	254	GLN	0	0.023	0.013	28.254	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	255	ARG	1	0.826	0.937	25.573	0.052	0.052	0.000	0.000	0.000	0.000
157	A	256	GLN	0	0.085	0.032	24.579	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	257	GLN	0	-0.020	-0.017	21.033	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	258	THR	0	-0.027	-0.017	20.735	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	259	ILE	0	-0.012	-0.002	16.781	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	260	ASN	0	0.007	-0.007	21.382	0.017	0.017	0.000	0.000	0.000	0.000
162	A	261	LEU	0	0.017	0.010	21.014	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	262	VAL	0	-0.001	0.010	24.152	0.017	0.017	0.000	0.000	0.000	0.000
164	A	263	VAL	0	-0.022	-0.013	26.536	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	264	VAL	0	-0.010	-0.015	28.774	0.014	0.014	0.000	0.000	0.000	0.000
166	A	265	PRO	0	-0.011	0.000	31.359	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	266	CYS	0	0.009	-0.004	32.071	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	267	ASN	0	-0.033	-0.015	34.472	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	268	VAL	0	-0.014	-0.005	36.426	0.007	0.007	0.000	0.000	0.000	0.000
170	A	269	ASP	-1	-0.839	-0.912	36.804	-0.121	-0.121	0.000	0.000	0.000	0.000
171	A	270	ILE	0	0.051	0.016	30.533	0.003	0.003	0.000	0.000	0.000	0.000
172	A	271	ALA	0	-0.003	0.008	35.008	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	272	THR	0	-0.069	-0.032	36.875	0.007	0.007	0.000	0.000	0.000	0.000
174	A	273	THR	0	-0.062	-0.030	34.372	0.003	0.003	0.000	0.000	0.000	0.000
175	A	274	GLU	-1	-0.778	-0.890	36.219	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	275	ALA	0	-0.040	-0.027	31.247	0.000	0.000	0.000	0.000	0.000	0.000
177	A	276	LEU	0	0.038	0.013	29.718	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	277	SER	0	0.032	0.035	32.145	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	278	MET	0	-0.022	-0.016	33.217	0.003	0.003	0.000	0.000	0.000	0.000
180	A	279	ALA	0	-0.018	-0.017	28.595	0.001	0.001	0.000	0.000	0.000	0.000
181	A	280	HIS	0	0.012	0.021	30.059	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	281	GLU	-1	-0.901	-0.939	32.256	-0.076	-0.076	0.000	0.000	0.000	0.000
183	A	282	VAL	0	-0.092	-0.054	29.079	0.005	0.005	0.000	0.000	0.000	0.000
184	A	283	ASP	-1	-0.806	-0.896	26.140	-0.183	-0.183	0.000	0.000	0.000	0.000
185	A	284	PRO	0	0.033	0.032	29.549	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	285	GLU	-1	-0.936	-0.968	28.222	-0.135	-0.135	0.000	0.000	0.000	0.000
187	A	286	GLY	0	0.027	0.036	27.142	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	287	ASP	-1	-0.847	-0.928	22.875	-0.260	-0.260	0.000	0.000	0.000	0.000
189	A	288	ARG	1	0.734	0.859	21.512	0.113	0.113	0.000	0.000	0.000	0.000
190	A	289	THR	0	0.008	-0.018	22.527	0.013	0.013	0.000	0.000	0.000	0.000
191	A	290	ILE	0	0.001	0.000	18.548	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	291	GLY	0	0.024	0.013	23.009	0.021	0.021	0.000	0.000	0.000	0.000
193	A	292	ILE	0	-0.035	-0.018	22.720	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	293	LEU	0	0.027	0.006	25.751	0.019	0.019	0.000	0.000	0.000	0.000
195	A	294	THR	0	0.045	0.011	28.086	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	295	LYS	1	0.867	0.928	30.058	0.107	0.107	0.000	0.000	0.000	0.000
197	A	296	PRO	0	0.053	0.022	30.089	0.006	0.006	0.000	0.000	0.000	0.000
198	A	297	ASP	-1	-0.889	-0.966	33.091	-0.115	-0.115	0.000	0.000	0.000	0.000
199	A	298	LEU	0	-0.049	-0.013	35.632	0.006	0.006	0.000	0.000	0.000	0.000
200	A	299	MET	0	-0.069	-0.003	34.534	0.004	0.004	0.000	0.000	0.000	0.000
201	A	300	ASP	-1	-0.806	-0.871	38.905	-0.083	-0.083	0.000	0.000	0.000	0.000
202	A	301	ARG	1	0.835	0.893	41.163	0.089	0.089	0.000	0.000	0.000	0.000
203	A	302	GLY	0	-0.001	-0.017	40.395	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	303	THR	0	0.032	0.007	39.907	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	304	GLU	-1	-0.768	-0.900	37.991	-0.104	-0.104	0.000	0.000	0.000	0.000
206	A	305	LYS	1	0.959	0.986	35.916	0.103	0.103	0.000	0.000	0.000	0.000
207	A	306	SER	0	-0.004	-0.017	35.129	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	307	VAL	0	0.024	0.025	35.850	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	308	MET	0	0.025	0.020	31.999	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	309	ASN	0	-0.022	-0.023	31.420	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	310	VAL	0	-0.007	-0.006	31.562	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	311	VAL	0	-0.008	0.017	30.149	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	312	ARG	1	0.794	0.896	26.800	0.214	0.214	0.000	0.000	0.000	0.000
214	A	313	ASN	0	-0.034	-0.014	26.638	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	314	LEU	0	0.009	-0.007	24.503	0.013	0.013	0.000	0.000	0.000	0.000
216	A	315	THR	0	0.023	0.027	28.543	0.007	0.007	0.000	0.000	0.000	0.000
217	A	316	TYR	0	0.003	0.005	30.623	0.013	0.013	0.000	0.000	0.000	0.000
218	A	317	PRO	0	0.005	0.012	29.393	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	318	LEU	0	0.013	0.002	25.360	0.002	0.002	0.000	0.000	0.000	0.000
220	A	319	LYS	1	0.780	0.876	21.430	0.238	0.238	0.000	0.000	0.000	0.000
221	A	320	LYS	1	0.764	0.875	16.998	0.352	0.352	0.000	0.000	0.000	0.000
222	A	321	GLY	0	0.070	0.044	20.742	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	322	TYR	0	0.001	0.000	23.427	0.010	0.010	0.000	0.000	0.000	0.000
224	A	323	MET	0	-0.028	-0.008	18.371	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	324	ILE	0	-0.006	0.006	23.430	0.024	0.024	0.000	0.000	0.000	0.000
226	A	325	VAL	0	0.046	0.027	22.658	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	326	LYS	1	0.806	0.894	25.689	0.148	0.148	0.000	0.000	0.000	0.000
228	A	327	CYS	0	-0.048	-0.008	27.198	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	328	ARG	1	0.865	0.924	26.344	0.104	0.104	0.000	0.000	0.000	0.000
230	A	329	GLY	0	0.047	0.024	29.844	0.008	0.008	0.000	0.000	0.000	0.000
231	A	330	GLN	0	0.045	0.027	31.983	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	331	GLN	0	-0.041	-0.033	34.079	0.002	0.002	0.000	0.000	0.000	0.000
233	A	332	GLU	-1	-0.905	-0.934	34.852	-0.070	-0.070	0.000	0.000	0.000	0.000
234	A	333	ILE	0	0.010	0.003	33.763	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	334	THR	0	-0.015	-0.018	33.886	0.000	0.000	0.000	0.000	0.000	0.000
236	A	335	ASN	0	-0.047	-0.030	34.571	0.008	0.008	0.000	0.000	0.000	0.000
237	A	336	ARG	1	0.930	0.972	31.013	0.028	0.028	0.000	0.000	0.000	0.000
238	A	337	LEU	0	0.029	0.030	28.410	0.002	0.002	0.000	0.000	0.000	0.000
239	A	338	SER	0	0.055	0.026	25.458	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	339	LEU	0	0.072	0.037	19.428	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	340	ALA	0	0.074	0.039	21.569	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	341	GLU	-1	-0.894	-0.963	22.590	-0.084	-0.084	0.000	0.000	0.000	0.000
243	A	342	ALA	0	-0.046	-0.026	25.000	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	343	THR	0	0.020	0.008	20.067	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	344	LYS	1	0.958	0.974	22.226	0.170	0.170	0.000	0.000	0.000	0.000
246	A	345	LYS	1	0.970	1.010	25.367	0.097	0.097	0.000	0.000	0.000	0.000
247	A	346	GLU	-1	-0.833	-0.923	24.173	-0.200	-0.200	0.000	0.000	0.000	0.000
248	A	347	ILE	0	0.023	0.003	21.432	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	348	THR	0	-0.008	-0.013	25.762	0.002	0.002	0.000	0.000	0.000	0.000
250	A	349	PHE	0	-0.011	0.002	29.288	0.007	0.007	0.000	0.000	0.000	0.000
251	A	350	PHE	0	0.047	0.005	26.396	0.008	0.008	0.000	0.000	0.000	0.000
252	A	351	GLN	0	0.000	0.010	27.652	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	352	THR	0	-0.048	-0.054	29.328	0.007	0.007	0.000	0.000	0.000	0.000
254	A	353	HIS	0	0.002	0.028	31.788	0.006	0.006	0.000	0.000	0.000	0.000
255	A	354	PRO	0	-0.036	-0.030	32.975	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	355	TYR	0	-0.027	-0.017	33.858	0.000	0.000	0.000	0.000	0.000	0.000
257	A	356	PHE	0	0.014	-0.026	29.261	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	357	ARG	1	0.952	1.002	28.285	0.148	0.148	0.000	0.000	0.000	0.000
259	A	358	VAL	0	0.001	-0.012	27.297	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	359	LEU	0	0.016	0.014	27.482	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	360	LEU	0	-0.034	-0.010	25.350	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	361	GLU	-1	-0.844	-0.904	22.901	-0.312	-0.312	0.000	0.000	0.000	0.000
263	A	362	GLU	-1	-0.987	-0.970	22.010	-0.303	-0.303	0.000	0.000	0.000	0.000
264	A	363	GLY	0	-0.012	0.000	21.761	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	364	SER	0	-0.095	-0.063	20.626	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	365	ALA	0	0.018	0.012	18.804	0.025	0.025	0.000	0.000	0.000	0.000
267	A	366	THR	0	-0.063	-0.054	20.768	0.017	0.017	0.000	0.000	0.000	0.000
268	A	367	VAL	0	0.006	0.004	18.525	0.015	0.015	0.000	0.000	0.000	0.000
269	A	368	PRO	0	0.049	0.028	18.925	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	369	ARG	1	0.884	0.931	13.045	0.565	0.565	0.000	0.000	0.000	0.000
271	A	370	LEU	0	-0.013	-0.001	15.496	-0.054	-0.054	0.000	0.000	0.000	0.000
272	A	371	ALA	0	0.064	0.022	15.458	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	372	GLU	-1	-0.813	-0.872	11.428	-0.681	-0.681	0.000	0.000	0.000	0.000
274	A	373	ARG	1	0.789	0.882	11.893	0.383	0.383	0.000	0.000	0.000	0.000
275	A	374	LEU	0	0.009	-0.009	13.960	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	375	THR	0	0.017	-0.002	8.957	0.030	0.030	0.000	0.000	0.000	0.000
277	A	376	THR	0	-0.032	-0.026	9.071	-0.088	-0.088	0.000	0.000	0.000	0.000
278	A	377	GLU	-1	-0.786	-0.867	10.342	-0.455	-0.455	0.000	0.000	0.000	0.000
279	A	378	LEU	0	0.006	0.015	12.760	0.055	0.055	0.000	0.000	0.000	0.000
280	A	379	ILE	0	0.004	0.006	6.883	0.057	0.057	0.000	0.000	0.000	0.000
281	A	380	MET	0	-0.003	-0.010	9.915	0.064	0.064	0.000	0.000	0.000	0.000
282	A	381	HIS	0	-0.034	-0.005	11.698	0.104	0.104	0.000	0.000	0.000	0.000
283	A	382	ILE	0	0.023	0.006	12.426	0.057	0.057	0.000	0.000	0.000	0.000
284	A	383	GLN	0	-0.007	-0.019	8.970	0.088	0.088	0.000	0.000	0.000	0.000
285	A	384	LYS	1	0.924	0.979	12.339	0.303	0.303	0.000	0.000	0.000	0.000
286	A	385	SER	0	-0.027	-0.024	15.670	0.035	0.035	0.000	0.000	0.000	0.000
287	A	386	LEU	0	0.025	0.021	12.464	0.025	0.025	0.000	0.000	0.000	0.000
288	A	387	PRO	0	0.013	0.012	15.998	0.024	0.024	0.000	0.000	0.000	0.000
289	A	388	LEU	0	0.017	0.000	18.849	0.011	0.011	0.000	0.000	0.000	0.000
290	A	389	LEU	0	0.011	0.029	18.017	0.005	0.005	0.000	0.000	0.000	0.000
291	A	390	GLU	-1	-0.800	-0.886	19.476	0.127	0.127	0.000	0.000	0.000	0.000
292	A	391	GLY	0	-0.023	-0.018	21.343	0.006	0.006	0.000	0.000	0.000	0.000
293	A	392	GLN	0	0.079	0.033	24.211	0.001	0.001	0.000	0.000	0.000	0.000
294	A	393	ILE	0	-0.003	0.012	21.557	0.002	0.002	0.000	0.000	0.000	0.000
295	A	394	ARG	1	0.856	0.915	23.325	-0.080	-0.080	0.000	0.000	0.000	0.000
296	A	395	GLU	-1	-0.924	-0.964	27.327	0.007	0.007	0.000	0.000	0.000	0.000
297	A	396	SER	0	-0.005	-0.014	28.708	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	397	HIS	0	0.025	0.016	29.147	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	398	GLN	0	-0.027	-0.016	31.044	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	399	LYS	1	0.898	0.930	33.471	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	400	ALA	0	-0.009	0.003	33.942	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	401	THR	0	-0.002	-0.021	34.269	0.002	0.002	0.000	0.000	0.000	0.000
303	A	402	GLU	-1	-0.861	-0.901	36.835	0.018	0.018	0.000	0.000	0.000	0.000
304	A	403	GLU	-1	-0.784	-0.879	38.956	0.009	0.009	0.000	0.000	0.000	0.000
305	A	404	LEU	0	-0.017	-0.014	38.804	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	405	ARG	1	0.922	0.962	38.736	-0.041	-0.041	0.000	0.000	0.000	0.000
307	A	406	ARG	1	0.777	0.888	42.171	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	407	CYS	0	-0.071	-0.024	44.276	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	408	GLY	0	0.047	0.005	44.713	0.001	0.001	0.000	0.000	0.000	0.000
310	A	409	ALA	0	-0.033	0.000	46.378	0.002	0.002	0.000	0.000	0.000	0.000
311	A	410	ASP	-1	-0.806	-0.904	47.025	0.028	0.028	0.000	0.000	0.000	0.000
312	A	411	ILE	0	-0.028	-0.017	46.333	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	412	PRO	0	-0.017	0.001	50.605	0.000	0.000	0.000	0.000	0.000	0.000
314	A	413	SER	0	-0.045	-0.046	51.919	0.000	0.000	0.000	0.000	0.000	0.000
315	A	414	GLN	0	0.061	0.015	53.815	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	415	GLU	-1	-0.783	-0.870	57.243	0.021	0.021	0.000	0.000	0.000	0.000
317	A	416	ALA	0	-0.005	-0.013	58.233	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	417	ASP	-1	-0.801	-0.895	53.778	0.034	0.034	0.000	0.000	0.000	0.000
319	A	418	LYS	1	0.810	0.903	55.942	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	419	MET	0	-0.021	-0.012	57.373	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	420	PHE	0	-0.027	0.001	56.428	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	421	PHE	0	0.063	0.035	53.855	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	422	LEU	0	-0.034	-0.019	56.993	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	423	ILE	0	0.006	0.000	59.987	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	424	GLU	-1	-0.901	-0.952	55.241	0.028	0.028	0.000	0.000	0.000	0.000
326	A	425	LYS	1	0.816	0.909	55.351	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	426	ILE	0	0.011	0.005	58.940	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	427	LYS	1	0.899	0.958	61.075	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	428	MET	0	-0.031	-0.030	55.748	0.000	0.000	0.000	0.000	0.000	0.000
330	A	429	PHE	0	0.020	0.008	60.152	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	430	ASN	0	0.037	0.000	62.151	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	431	GLN	0	0.021	0.025	59.959	0.000	0.000	0.000	0.000	0.000	0.000
333	A	432	ASP	-1	-0.787	-0.870	59.260	0.015	0.015	0.000	0.000	0.000	0.000
334	A	433	ILE	0	-0.012	0.001	62.737	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	434	GLU	-1	-0.773	-0.852	66.224	0.012	0.012	0.000	0.000	0.000	0.000
336	A	435	LYS	1	0.870	0.931	59.240	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	436	LEU	0	-0.059	-0.026	64.483	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	437	VAL	0	-0.084	-0.031	66.967	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	438	GLU	-1	-0.843	-0.908	68.521	0.011	0.011	0.000	0.000	0.000	0.000
340	A	439	GLY	0	-0.043	-0.008	67.901	0.000	0.000	0.000	0.000	0.000	0.000
341	A	440	GLU	-1	-0.997	-0.991	64.507	0.015	0.015	0.000	0.000	0.000	0.000
342	A	441	GLU	-1	-0.865	-0.935	62.154	0.009	0.009	0.000	0.000	0.000	0.000
343	A	442	VAL	0	-0.015	-0.023	55.866	0.000	0.000	0.000	0.000	0.000	0.000
344	A	443	VAL	0	-0.022	-0.006	58.954	0.000	0.000	0.000	0.000	0.000	0.000
345	A	444	ARG	1	0.861	0.913	54.571	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	445	GLU	-1	-0.866	-0.944	55.249	0.003	0.003	0.000	0.000	0.000	0.000
347	A	446	ASN	0	-0.067	-0.034	57.204	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	447	GLU	-1	-0.840	-0.884	59.126	0.004	0.004	0.000	0.000	0.000	0.000
349	A	448	THR	0	0.019	0.001	61.717	0.001	0.001	0.000	0.000	0.000	0.000
350	A	449	ARG	1	0.885	0.931	61.847	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	450	LEU	0	-0.004	-0.010	66.088	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	451	TYR	0	0.078	0.028	68.674	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	452	ASN	0	-0.010	-0.019	68.440	0.000	0.000	0.000	0.000	0.000	0.000
354	A	453	LYS	1	0.937	0.986	65.149	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	454	ILE	0	0.030	0.021	71.736	0.000	0.000	0.000	0.000	0.000	0.000
356	A	455	ARG	1	0.928	0.966	73.705	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	456	GLU	-1	-0.950	-0.982	71.617	0.002	0.002	0.000	0.000	0.000	0.000
358	A	457	ASP	-1	-0.792	-0.875	75.759	0.001	0.001	0.000	0.000	0.000	0.000
359	A	458	PHE	0	0.012	-0.009	77.913	0.000	0.000	0.000	0.000	0.000	0.000
360	A	459	LYS	1	0.900	0.966	74.216	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	460	ASN	0	-0.003	-0.002	77.423	0.000	0.000	0.000	0.000	0.000	0.000
362	A	461	TRP	0	0.025	0.005	81.467	0.000	0.000	0.000	0.000	0.000	0.000
363	A	462	VAL	0	0.025	0.010	83.636	0.000	0.000	0.000	0.000	0.000	0.000
364	A	463	GLY	0	0.020	0.016	84.201	0.000	0.000	0.000	0.000	0.000	0.000
365	A	464	ILE	0	0.000	0.000	84.433	0.000	0.000	0.000	0.000	0.000	0.000
366	A	465	LEU	0	0.028	0.019	87.622	0.000	0.000	0.000	0.000	0.000	0.000
367	A	466	ALA	0	-0.005	0.025	88.778	0.000	0.000	0.000	0.000	0.000	0.000
368	A	467	THR	0	-0.007	-0.009	88.710	0.000	0.000	0.000	0.000	0.000	0.000
369	A	468	ASN	0	-0.006	-0.025	91.045	0.000	0.000	0.000	0.000	0.000	0.000
370	A	469	THR	0	0.008	-0.010	93.244	0.000	0.000	0.000	0.000	0.000	0.000
371	A	470	GLN	0	-0.014	-0.014	92.126	0.000	0.000	0.000	0.000	0.000	0.000
372	A	471	LYS	1	0.860	0.941	94.957	0.000	0.000	0.000	0.000	0.000	0.000
373	A	472	VAL	0	0.014	0.005	97.376	0.000	0.000	0.000	0.000	0.000	0.000
374	A	473	LYS	1	0.900	0.958	98.752	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	474	ASN	0	0.006	-0.014	98.720	0.000	0.000	0.000	0.000	0.000	0.000
376	A	475	ILE	0	-0.017	0.002	100.314	0.000	0.000	0.000	0.000	0.000	0.000
377	A	476	ILE	0	-0.007	-0.005	103.504	0.000	0.000	0.000	0.000	0.000	0.000
378	A	477	HIS	0	-0.083	-0.036	104.671	0.000	0.000	0.000	0.000	0.000	0.000
379	A	478	GLU	-1	-0.864	-0.932	105.664	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	479	GLU	-1	-0.945	-0.978	107.665	0.000	0.000	0.000	0.000	0.000	0.000
381	A	480	VAL	0	-0.047	-0.029	109.220	0.000	0.000	0.000	0.000	0.000	0.000
382	A	481	GLU	-1	-0.784	-0.877	110.392	0.000	0.000	0.000	0.000	0.000	0.000
383	A	482	LYS	1	0.882	0.952	112.067	0.001	0.001	0.000	0.000	0.000	0.000
384	A	483	TYR	0	-0.047	-0.051	112.064	0.000	0.000	0.000	0.000	0.000	0.000
385	A	484	GLU	-1	-0.871	-0.923	114.248	0.001	0.001	0.000	0.000	0.000	0.000
386	A	485	LYS	1	0.771	0.874	114.469	0.000	0.000	0.000	0.000	0.000	0.000
387	A	486	GLN	0	-0.111	-0.043	117.138	0.000	0.000	0.000	0.000	0.000	0.000
388	A	487	ALA	0	-0.022	-0.017	119.987	0.000	0.000	0.000	0.000	0.000	0.000
389	A	488	ALA	0	0.036	0.022	122.059	0.000	0.000	0.000	0.000	0.000	0.000
390	A	489	ALA	0	-0.022	-0.012	123.668	0.000	0.000	0.000	0.000	0.000	0.000
391	A	490	ALA	0	-0.026	-0.008	126.826	0.000	0.000	0.000	0.000	0.000	0.000
392	A	491	GLU	-1	-0.949	-0.966	128.207	0.000	0.000	0.000	0.000	0.000	0.000
393	A	492	LEU	0	-0.015	-0.020	125.933	0.000	0.000	0.000	0.000	0.000	0.000
394	A	493	LEU	0	-0.029	-0.009	127.230	0.000	0.000	0.000	0.000	0.000	0.000
395	A	494	GLY	0	-0.019	0.024	123.855	0.000	0.000	0.000	0.000	0.000	0.000
396	A	495	PHE	0	0.024	-0.023	120.869	0.000	0.000	0.000	0.000	0.000	0.000
397	A	496	VAL	0	-0.024	-0.017	117.537	0.000	0.000	0.000	0.000	0.000	0.000
398	A	497	ASN	0	-0.046	-0.014	115.107	0.000	0.000	0.000	0.000	0.000	0.000
399	A	498	TYR	0	0.109	0.049	114.389	0.000	0.000	0.000	0.000	0.000	0.000
400	A	499	LYS	1	0.851	0.901	110.582	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	500	THR	0	0.035	0.010	110.580	0.000	0.000	0.000	0.000	0.000	0.000
402	A	501	PHE	0	0.059	0.025	106.618	0.000	0.000	0.000	0.000	0.000	0.000
403	A	502	GLU	-1	-0.777	-0.859	106.525	0.002	0.002	0.000	0.000	0.000	0.000
404	A	503	ILE	0	-0.001	-0.003	105.242	0.000	0.000	0.000	0.000	0.000	0.000
405	A	504	ILE	0	0.002	0.011	103.439	0.000	0.000	0.000	0.000	0.000	0.000
406	A	505	VAL	0	0.003	-0.004	101.322	0.000	0.000	0.000	0.000	0.000	0.000
407	A	506	HIS	0	0.012	0.011	100.556	0.000	0.000	0.000	0.000	0.000	0.000
408	A	507	GLN	0	-0.022	-0.014	99.854	0.000	0.000	0.000	0.000	0.000	0.000
409	A	508	TYR	0	-0.050	-0.030	95.030	0.000	0.000	0.000	0.000	0.000	0.000
410	A	509	ILE	0	0.010	0.007	95.766	0.000	0.000	0.000	0.000	0.000	0.000
411	A	510	GLN	0	0.036	0.018	95.000	0.000	0.000	0.000	0.000	0.000	0.000
412	A	511	GLN	0	-0.038	-0.018	94.193	0.000	0.000	0.000	0.000	0.000	0.000
413	A	512	LEU	0	-0.042	-0.018	90.783	0.000	0.000	0.000	0.000	0.000	0.000
414	A	513	VAL	0	-0.009	0.003	90.101	0.000	0.000	0.000	0.000	0.000	0.000
415	A	514	GLU	-1	-0.843	-0.934	88.903	0.001	0.001	0.000	0.000	0.000	0.000
416	A	515	PRO	0	-0.033	-0.007	86.163	0.000	0.000	0.000	0.000	0.000	0.000
417	A	516	ALA	0	0.012	0.015	84.811	0.000	0.000	0.000	0.000	0.000	0.000
418	A	517	LEU	0	0.033	0.017	84.322	0.000	0.000	0.000	0.000	0.000	0.000
419	A	518	SER	0	-0.010	-0.008	82.702	0.000	0.000	0.000	0.000	0.000	0.000
420	A	519	MET	0	-0.063	-0.013	80.117	0.000	0.000	0.000	0.000	0.000	0.000
421	A	520	LEU	0	-0.012	-0.011	79.423	0.000	0.000	0.000	0.000	0.000	0.000
422	A	521	GLN	0	-0.010	-0.017	78.012	0.001	0.001	0.000	0.000	0.000	0.000
423	A	522	LYS	1	0.868	0.913	74.005	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	523	ALA	0	-0.027	-0.017	74.917	0.000	0.000	0.000	0.000	0.000	0.000
425	A	524	MET	0	0.002	-0.001	74.344	0.001	0.001	0.000	0.000	0.000	0.000
426	A	525	GLU	-1	-0.850	-0.907	73.276	0.001	0.001	0.000	0.000	0.000	0.000
427	A	526	ILE	0	-0.049	-0.029	68.023	0.000	0.000	0.000	0.000	0.000	0.000
428	A	527	ILE	0	0.007	-0.007	69.366	0.000	0.000	0.000	0.000	0.000	0.000
429	A	528	GLN	0	0.046	0.034	69.602	0.000	0.000	0.000	0.000	0.000	0.000
430	A	529	GLN	0	-0.055	-0.032	64.633	0.000	0.000	0.000	0.000	0.000	0.000
431	A	530	ALA	0	-0.011	-0.005	65.234	0.000	0.000	0.000	0.000	0.000	0.000
432	A	531	PHE	0	0.041	-0.001	64.706	0.001	0.001	0.000	0.000	0.000	0.000
433	A	532	ILE	0	0.016	0.011	64.359	0.001	0.001	0.000	0.000	0.000	0.000
434	A	533	ASN	0	-0.004	0.007	61.333	0.000	0.000	0.000	0.000	0.000	0.000
435	A	534	VAL	0	-0.014	-0.004	60.490	0.001	0.001	0.000	0.000	0.000	0.000
436	A	535	ALA	0	0.008	-0.002	60.550	0.001	0.001	0.000	0.000	0.000	0.000
437	A	536	LYS	1	0.950	0.982	56.933	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	537	LYS	1	0.831	0.909	55.625	-0.014	-0.014	0.000	0.000	0.000	0.000
439	A	538	HIS	0	-0.070	-0.042	55.845	0.001	0.001	0.000	0.000	0.000	0.000
440	A	539	PHE	0	-0.001	-0.011	57.081	0.002	0.002	0.000	0.000	0.000	0.000
441	A	540	GLY	0	0.032	0.024	55.425	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	541	GLU	-1	-0.866	-0.921	50.339	0.016	0.016	0.000	0.000	0.000	0.000
443	A	542	PHE	0	0.017	0.010	53.893	0.000	0.000	0.000	0.000	0.000	0.000
444	A	543	PHE	0	0.077	0.039	57.473	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	544	ASN	0	0.028	-0.005	59.906	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	545	LEU	0	0.017	0.017	59.922	0.000	0.000	0.000	0.000	0.000	0.000
447	A	546	ASN	0	0.005	0.002	60.709	0.000	0.000	0.000	0.000	0.000	0.000
448	A	547	GLN	0	-0.033	-0.017	62.729	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	548	THR	0	-0.027	-0.019	65.667	0.000	0.000	0.000	0.000	0.000	0.000
450	A	549	VAL	0	0.020	0.014	64.226	0.000	0.000	0.000	0.000	0.000	0.000
451	A	550	GLN	0	0.022	0.012	64.106	0.000	0.000	0.000	0.000	0.000	0.000
452	A	551	SER	0	0.008	0.013	67.832	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	552	THR	0	-0.053	-0.033	70.299	0.000	0.000	0.000	0.000	0.000	0.000
454	A	553	ILE	0	-0.017	-0.014	66.980	0.000	0.000	0.000	0.000	0.000	0.000
455	A	554	GLU	-1	-0.812	-0.884	71.373	0.004	0.004	0.000	0.000	0.000	0.000
456	A	555	ASP	-1	-0.834	-0.924	73.515	0.006	0.006	0.000	0.000	0.000	0.000
457	A	556	ILE	0	-0.031	-0.016	73.315	0.000	0.000	0.000	0.000	0.000	0.000
458	A	557	LYS	1	0.839	0.920	73.752	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	558	VAL	0	0.022	0.031	76.215	0.000	0.000	0.000	0.000	0.000	0.000
460	A	559	LYS	1	0.850	0.926	78.823	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	560	HIS	0	0.019	-0.002	78.141	0.000	0.000	0.000	0.000	0.000	0.000
462	A	561	THR	0	0.033	-0.010	78.926	0.000	0.000	0.000	0.000	0.000	0.000
463	A	562	ALA	0	0.026	0.021	81.326	0.000	0.000	0.000	0.000	0.000	0.000
464	A	563	LYS	1	0.792	0.902	81.251	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	564	ALA	0	0.009	0.006	82.324	0.000	0.000	0.000	0.000	0.000	0.000
466	A	565	GLU	-1	-0.892	-0.947	84.453	0.003	0.003	0.000	0.000	0.000	0.000
467	A	566	ASN	0	-0.073	-0.054	86.597	0.000	0.000	0.000	0.000	0.000	0.000
468	A	567	MET	0	-0.034	-0.017	87.200	0.000	0.000	0.000	0.000	0.000	0.000
469	A	568	ILE	0	0.009	0.013	84.769	0.000	0.000	0.000	0.000	0.000	0.000
470	A	569	GLN	0	0.041	0.010	89.211	0.000	0.000	0.000	0.000	0.000	0.000
471	A	570	LEU	0	-0.056	-0.031	92.073	0.000	0.000	0.000	0.000	0.000	0.000
472	A	571	GLN	0	0.014	0.005	91.168	0.000	0.000	0.000	0.000	0.000	0.000
473	A	572	PHE	0	0.034	0.005	89.945	0.000	0.000	0.000	0.000	0.000	0.000
474	A	573	ARG	1	0.953	0.983	94.053	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	574	MET	0	-0.058	-0.023	94.174	0.000	0.000	0.000	0.000	0.000	0.000
476	A	575	GLU	-1	-0.815	-0.883	95.061	0.004	0.004	0.000	0.000	0.000	0.000
477	A	576	GLN	0	-0.059	-0.023	98.203	0.000	0.000	0.000	0.000	0.000	0.000
478	A	577	MET	0	-0.051	-0.025	100.844	0.000	0.000	0.000	0.000	0.000	0.000
479	A	578	VAL	0	-0.037	-0.004	101.552	0.000	0.000	0.000	0.000	0.000	0.000
480	A	579	PHE	0	0.000	0.010	102.951	0.000	0.000	0.000	0.000	0.000	0.000
481	A	622	SER	0	-0.049	-0.039	115.052	0.000	0.000	0.000	0.000	0.000	0.000
482	A	623	PHE	0	0.028	0.005	115.065	0.000	0.000	0.000	0.000	0.000	0.000
483	A	624	THR	0	0.031	0.017	109.851	0.000	0.000	0.000	0.000	0.000	0.000
484	A	625	GLU	-1	-0.858	-0.921	110.044	0.002	0.002	0.000	0.000	0.000	0.000
485	A	626	ILE	0	0.058	0.022	109.560	0.000	0.000	0.000	0.000	0.000	0.000
486	A	627	GLY	0	0.052	0.028	107.328	0.000	0.000	0.000	0.000	0.000	0.000
487	A	628	ILE	0	0.001	0.007	105.393	0.000	0.000	0.000	0.000	0.000	0.000
488	A	629	HIS	0	-0.031	-0.015	104.722	0.000	0.000	0.000	0.000	0.000	0.000
489	A	630	LEU	0	0.047	0.018	104.479	0.000	0.000	0.000	0.000	0.000	0.000
490	A	631	ASN	0	-0.008	0.000	101.443	0.000	0.000	0.000	0.000	0.000	0.000
491	A	632	ALA	0	0.010	0.011	100.134	0.000	0.000	0.000	0.000	0.000	0.000
492	A	633	TYR	0	0.032	0.017	99.712	0.000	0.000	0.000	0.000	0.000	0.000
493	A	634	PHE	0	0.037	0.007	98.226	0.000	0.000	0.000	0.000	0.000	0.000
494	A	635	LEU	0	-0.023	0.001	94.071	0.000	0.000	0.000	0.000	0.000	0.000
495	A	636	GLU	-1	-0.804	-0.898	94.800	0.004	0.004	0.000	0.000	0.000	0.000
496	A	637	THR	0	0.013	-0.011	94.943	0.000	0.000	0.000	0.000	0.000	0.000
497	A	638	SER	0	-0.049	-0.008	92.246	0.000	0.000	0.000	0.000	0.000	0.000
498	A	639	LYS	1	0.832	0.894	90.486	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	640	ARG	1	0.832	0.900	89.956	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	641	LEU	0	0.048	0.015	90.413	0.000	0.000	0.000	0.000	0.000	0.000
501	A	642	ALA	0	-0.031	-0.013	86.887	0.000	0.000	0.000	0.000	0.000	0.000
502	A	643	ASN	0	-0.094	-0.053	85.579	0.000	0.000	0.000	0.000	0.000	0.000
503	A	644	GLN	0	0.012	0.012	85.666	0.000	0.000	0.000	0.000	0.000	0.000
504	A	645	ILE	0	0.011	-0.005	84.799	0.000	0.000	0.000	0.000	0.000	0.000
505	A	646	PRO	0	0.021	0.004	81.285	0.000	0.000	0.000	0.000	0.000	0.000
506	A	647	PHE	0	-0.017	0.010	81.361	0.000	0.000	0.000	0.000	0.000	0.000
507	A	648	ILE	0	0.007	0.013	82.444	0.000	0.000	0.000	0.000	0.000	0.000
508	A	649	ILE	0	0.025	0.006	78.820	0.000	0.000	0.000	0.000	0.000	0.000
509	A	650	GLN	0	-0.021	-0.019	77.153	0.001	0.001	0.000	0.000	0.000	0.000
510	A	651	TYR	0	-0.048	-0.037	77.817	0.000	0.000	0.000	0.000	0.000	0.000
511	A	652	PHE	0	0.024	-0.007	79.325	0.000	0.000	0.000	0.000	0.000	0.000
512	A	653	MET	0	-0.033	-0.002	76.289	0.000	0.000	0.000	0.000	0.000	0.000
513	A	654	LEU	0	-0.012	-0.001	72.080	0.000	0.000	0.000	0.000	0.000	0.000
514	A	655	ARG	1	0.809	0.859	72.095	-0.011	-0.011	0.000	0.000	0.000	0.000
515	A	656	GLU	-1	-0.825	-0.884	75.437	0.009	0.009	0.000	0.000	0.000	0.000
516	A	657	ASN	0	-0.033	-0.007	73.248	0.001	0.001	0.000	0.000	0.000	0.000
517	A	658	GLY	0	0.070	0.029	71.611	0.000	0.000	0.000	0.000	0.000	0.000
518	A	659	ASP	-1	-0.825	-0.900	71.786	0.013	0.013	0.000	0.000	0.000	0.000
519	A	660	SER	0	-0.061	-0.047	73.738	0.001	0.001	0.000	0.000	0.000	0.000
520	A	661	LEU	0	0.004	0.010	68.220	0.000	0.000	0.000	0.000	0.000	0.000
521	A	662	GLN	0	-0.036	-0.027	68.300	0.001	0.001	0.000	0.000	0.000	0.000
522	A	663	LYS	1	0.881	0.919	70.160	-0.011	-0.011	0.000	0.000	0.000	0.000
523	A	664	ALA	0	0.034	0.024	71.947	0.000	0.000	0.000	0.000	0.000	0.000
524	A	665	MET	0	-0.051	-0.017	64.544	0.000	0.000	0.000	0.000	0.000	0.000
525	A	666	MET	0	-0.054	-0.034	67.871	0.001	0.001	0.000	0.000	0.000	0.000
526	A	667	GLN	0	-0.019	-0.002	69.527	0.000	0.000	0.000	0.000	0.000	0.000
527	A	668	ILE	0	-0.005	0.002	66.260	0.000	0.000	0.000	0.000	0.000	0.000
528	A	669	LEU	0	-0.049	-0.018	65.245	0.000	0.000	0.000	0.000	0.000	0.000
529	A	670	GLN	0	0.000	0.007	67.470	0.000	0.000	0.000	0.000	0.000	0.000
530	A	671	GLU	-1	-0.875	-0.922	69.408	0.015	0.015	0.000	0.000	0.000	0.000
531	A	672	LYS	1	0.988	0.985	63.656	-0.022	-0.022	0.000	0.000	0.000	0.000
532	A	673	ASN	0	-0.065	-0.041	65.494	0.001	0.001	0.000	0.000	0.000	0.000
533	A	674	ARG	1	0.930	0.973	66.343	-0.012	-0.012	0.000	0.000	0.000	0.000
534	A	675	TYR	0	-0.018	-0.026	61.782	0.000	0.000	0.000	0.000	0.000	0.000
535	A	676	SER	0	0.002	-0.008	60.141	0.000	0.000	0.000	0.000	0.000	0.000
536	A	677	TRP	0	0.033	0.045	60.399	0.000	0.000	0.000	0.000	0.000	0.000
537	A	678	LEU	0	-0.019	-0.009	62.078	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	679	LEU	0	-0.032	-0.020	57.088	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	680	GLN	0	-0.042	-0.016	55.614	0.001	0.001	0.000	0.000	0.000	0.000
540	A	681	GLU	-1	-0.825	-0.906	50.477	0.018	0.018	0.000	0.000	0.000	0.000
541	A	682	GLN	0	-0.001	-0.011	51.783	0.000	0.000	0.000	0.000	0.000	0.000
542	A	683	SER	0	-0.053	-0.020	51.074	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	684	GLU	-1	-0.870	-0.922	48.593	0.003	0.003	0.000	0.000	0.000	0.000
544	A	685	THR	0	-0.041	-0.069	46.820	0.000	0.000	0.000	0.000	0.000	0.000
545	A	686	ALA	0	0.066	0.054	46.034	0.002	0.002	0.000	0.000	0.000	0.000
546	A	687	THR	0	-0.008	-0.012	43.515	0.003	0.003	0.000	0.000	0.000	0.000
547	A	688	LYS	1	0.874	0.926	41.892	-0.008	-0.008	0.000	0.000	0.000	0.000
548	A	689	ARG	1	0.815	0.891	41.220	-0.021	-0.021	0.000	0.000	0.000	0.000
549	A	690	ARG	1	0.848	0.915	39.033	-0.018	-0.018	0.000	0.000	0.000	0.000
550	A	691	ILE	0	0.012	0.003	37.259	0.003	0.003	0.000	0.000	0.000	0.000
551	A	692	LEU	0	0.001	-0.004	36.595	0.001	0.001	0.000	0.000	0.000	0.000
552	A	693	LYS	1	0.972	0.994	36.060	-0.041	-0.041	0.000	0.000	0.000	0.000
553	A	694	GLU	-1	-0.836	-0.910	34.805	0.033	0.033	0.000	0.000	0.000	0.000
554	A	695	ARG	1	0.811	0.902	31.864	-0.011	-0.011	0.000	0.000	0.000	0.000
555	A	696	ILE	0	0.000	-0.002	31.176	0.004	0.004	0.000	0.000	0.000	0.000
556	A	697	TYR	0	0.016	0.013	30.717	0.008	0.008	0.000	0.000	0.000	0.000
557	A	698	ARG	1	0.867	0.914	28.596	-0.016	-0.016	0.000	0.000	0.000	0.000
558	A	699	LEU	0	0.016	0.010	26.768	0.005	0.005	0.000	0.000	0.000	0.000
559	A	700	THR	0	-0.080	-0.051	26.260	0.009	0.009	0.000	0.000	0.000	0.000
560	A	701	GLN	0	0.000	0.000	25.718	0.021	0.021	0.000	0.000	0.000	0.000
561	A	702	ALA	0	0.020	0.018	22.656	0.014	0.014	0.000	0.000	0.000	0.000
562	A	703	ARG	1	0.885	0.930	21.426	-0.129	-0.129	0.000	0.000	0.000	0.000
563	A	704	HIS	0	0.019	0.018	21.978	0.013	0.013	0.000	0.000	0.000	0.000
564	A	705	ALA	0	0.056	0.024	19.374	0.026	0.026	0.000	0.000	0.000	0.000
565	A	706	LEU	0	-0.015	-0.008	16.374	0.030	0.030	0.000	0.000	0.000	0.000
566	A	707	CYS	0	-0.071	-0.040	17.194	0.027	0.027	0.000	0.000	0.000	0.000
567	A	708	GLN	0	0.031	0.021	17.866	0.011	0.011	0.000	0.000	0.000	0.000
568	A	709	PHE	0	-0.006	0.013	9.972	0.063	0.063	0.000	0.000	0.000	0.000
569	A	710	SER	0	-0.098	-0.046	12.973	0.066	0.066	0.000	0.000	0.000	0.000
570	A	711	SER	0	-0.088	-0.045	13.850	0.120	0.120	0.000	0.000	0.000	0.000

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