FMO DATABASE

FMODB ID: JQJ39

Calculation Name: 3O44-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O44

Chain ID: A

ChEMBL ID:

UniProt ID: P09545

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	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	578
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10839371.01824
FMO2-HF: Nuclear repulsion	10614342.80607
FMO2-HF: Total energy	-225028.21217
FMO2-MP2: Total energy	-225692.487791

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:136:THR)

Summations of interaction energy for fragment #1(A:136:THR)

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.
-14.838	-9.219	5.381	-4.732	-6.269	-0.003

Interaction energy analysis for fragmet #1(A:136:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.015

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	138	THR	0	0.011	0.010	3.300	-4.317	-1.403	0.029	-1.472	-1.471	0.008
4	A	139	LEU	0	-0.012	0.010	4.772	-0.617	-0.527	-0.001	-0.005	-0.084	0.000
5	A	140	PRO	0	-0.039	0.004	6.405	0.714	0.714	0.000	0.000	0.000	0.000
6	A	141	HIS	1	0.848	0.890	7.299	-1.858	-1.858	0.000	0.000	0.000	0.000
7	A	142	VAL	0	0.048	0.044	10.624	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	143	ALA	0	-0.001	-0.010	13.332	0.038	0.038	0.000	0.000	0.000	0.000
9	A	144	PHE	0	0.010	0.011	15.057	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	145	TYR	0	0.017	0.007	18.272	0.028	0.028	0.000	0.000	0.000	0.000
11	A	146	ILE	0	0.004	0.009	21.503	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	147	SER	0	-0.011	-0.008	24.967	0.007	0.007	0.000	0.000	0.000	0.000
13	A	148	VAL	0	-0.024	-0.012	27.768	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	149	ASN	0	0.043	0.020	30.912	0.007	0.007	0.000	0.000	0.000	0.000
15	A	150	ARG	1	0.787	0.862	33.895	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	151	ALA	0	0.068	0.049	37.572	0.003	0.003	0.000	0.000	0.000	0.000
17	A	152	ILE	0	-0.052	-0.025	40.561	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	153	SER	0	0.043	0.033	43.608	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	154	ASP	-1	-0.810	-0.931	46.977	0.068	0.068	0.000	0.000	0.000	0.000
20	A	155	GLU	-1	-0.851	-0.887	50.153	0.054	0.054	0.000	0.000	0.000	0.000
21	A	156	GLU	-1	-0.716	-0.849	45.337	0.079	0.079	0.000	0.000	0.000	0.000
22	A	157	CYS	0	-0.036	-0.035	47.303	0.007	0.007	0.000	0.000	0.000	0.000
23	A	158	THR	0	-0.057	-0.034	49.743	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	159	PHE	0	-0.049	-0.019	50.389	0.000	0.000	0.000	0.000	0.000	0.000
25	A	160	ASN	0	0.032	0.007	55.967	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	161	ASN	0	-0.040	-0.007	59.154	0.004	0.004	0.000	0.000	0.000	0.000
27	A	162	SER	0	-0.083	-0.067	60.963	0.000	0.000	0.000	0.000	0.000	0.000
28	A	163	TRP	0	0.009	-0.013	60.186	0.000	0.000	0.000	0.000	0.000	0.000
29	A	164	LEU	0	-0.025	-0.037	62.796	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	165	TRP	0	-0.016	-0.015	66.262	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	166	LYS	1	0.913	0.963	63.042	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	167	ASN	0	-0.006	-0.019	64.626	0.000	0.000	0.000	0.000	0.000	0.000
33	A	168	GLU	-1	-0.907	-0.944	66.751	0.038	0.038	0.000	0.000	0.000	0.000
34	A	169	LYS	1	0.890	0.954	65.582	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	170	GLY	0	0.043	0.041	64.027	0.001	0.001	0.000	0.000	0.000	0.000
36	A	171	SER	0	-0.027	-0.024	58.747	0.001	0.001	0.000	0.000	0.000	0.000
37	A	172	ARG	1	0.807	0.904	56.245	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	173	PRO	0	0.112	0.058	52.231	0.001	0.001	0.000	0.000	0.000	0.000
39	A	174	PHE	0	-0.093	-0.057	52.192	0.000	0.000	0.000	0.000	0.000	0.000
40	A	176	LYS	1	0.963	1.015	47.738	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	177	ASP	-1	-0.870	-0.930	44.036	0.083	0.083	0.000	0.000	0.000	0.000
42	A	178	ALA	0	-0.009	-0.002	43.146	0.006	0.006	0.000	0.000	0.000	0.000
43	A	179	ASN	0	-0.003	-0.025	36.294	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	180	ILE	0	-0.036	-0.005	34.679	0.006	0.006	0.000	0.000	0.000	0.000
45	A	181	SER	0	0.021	-0.008	32.611	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	182	LEU	0	-0.039	-0.002	29.971	0.007	0.007	0.000	0.000	0.000	0.000
47	A	183	ILE	0	-0.002	-0.016	23.965	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	184	TYR	0	-0.003	-0.008	24.859	0.018	0.018	0.000	0.000	0.000	0.000
49	A	185	ARG	1	0.865	0.905	17.058	-0.554	-0.554	0.000	0.000	0.000	0.000
50	A	186	VAL	0	-0.019	-0.012	19.051	0.000	0.000	0.000	0.000	0.000	0.000
51	A	187	ASN	0	-0.038	-0.025	15.136	0.076	0.076	0.000	0.000	0.000	0.000
52	A	188	LEU	0	0.009	0.013	15.151	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	189	GLU	-1	-0.780	-0.873	12.423	0.967	0.967	0.000	0.000	0.000	0.000
54	A	190	ARG	1	0.817	0.886	12.760	-0.272	-0.272	0.000	0.000	0.000	0.000
55	A	191	SER	0	-0.047	-0.054	13.773	0.110	0.110	0.000	0.000	0.000	0.000
56	A	192	LEU	0	-0.016	-0.002	13.826	0.063	0.063	0.000	0.000	0.000	0.000
57	A	193	GLN	0	0.002	-0.018	7.055	0.002	0.002	0.000	0.000	0.000	0.000
58	A	194	TYR	0	-0.009	-0.014	10.140	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	195	GLY	0	0.005	0.001	11.927	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	196	ILE	0	-0.029	0.002	11.865	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	197	VAL	0	0.013	-0.001	15.265	0.009	0.009	0.000	0.000	0.000	0.000
62	A	198	GLY	0	-0.022	-0.009	18.996	0.013	0.013	0.000	0.000	0.000	0.000
63	A	199	SER	0	0.021	0.027	17.796	0.015	0.015	0.000	0.000	0.000	0.000
64	A	200	ALA	0	0.027	0.010	19.937	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	201	THR	0	-0.080	-0.039	18.010	0.013	0.013	0.000	0.000	0.000	0.000
66	A	202	PRO	0	0.018	0.004	20.134	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	203	ASP	-1	-0.758	-0.839	18.170	0.229	0.229	0.000	0.000	0.000	0.000
68	A	204	ALA	0	-0.046	-0.026	18.531	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	205	LYS	1	0.825	0.938	17.927	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	206	ILE	0	-0.011	-0.003	17.156	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	207	VAL	0	0.044	0.019	17.928	0.027	0.027	0.000	0.000	0.000	0.000
72	A	208	ARG	1	0.821	0.906	14.811	-0.801	-0.801	0.000	0.000	0.000	0.000
73	A	209	ILE	0	0.038	0.020	20.592	0.006	0.006	0.000	0.000	0.000	0.000
74	A	210	SER	0	-0.041	-0.021	21.609	0.012	0.012	0.000	0.000	0.000	0.000
75	A	211	LEU	0	-0.004	0.032	23.833	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	212	ASP	-1	-0.704	-0.845	21.500	0.480	0.480	0.000	0.000	0.000	0.000
77	A	213	ASP	-1	-0.897	-0.947	23.512	0.343	0.343	0.000	0.000	0.000	0.000
78	A	214	ASP	-1	-0.923	-0.935	19.098	0.575	0.575	0.000	0.000	0.000	0.000
79	A	215	SER	0	-0.114	-0.075	21.501	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	216	THR	0	0.027	0.026	23.563	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	217	GLY	0	0.032	0.019	27.208	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	218	ALA	0	-0.024	-0.013	28.835	0.002	0.002	0.000	0.000	0.000	0.000
83	A	219	GLY	0	0.024	0.011	32.252	0.000	0.000	0.000	0.000	0.000	0.000
84	A	220	ILE	0	-0.078	-0.044	34.066	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	221	HIS	1	0.828	0.917	37.417	-0.110	-0.110	0.000	0.000	0.000	0.000
86	A	222	LEU	0	-0.025	-0.023	40.623	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	223	ASN	0	0.054	0.008	44.289	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	224	ASP	-1	-0.900	-0.933	45.040	0.101	0.101	0.000	0.000	0.000	0.000
89	A	225	GLN	0	-0.034	-0.025	46.643	0.002	0.002	0.000	0.000	0.000	0.000
90	A	226	LEU	0	-0.012	0.005	49.094	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	227	GLY	0	0.020	0.023	52.071	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	228	TYR	0	-0.019	-0.015	55.691	0.000	0.000	0.000	0.000	0.000	0.000
93	A	229	ARG	1	0.950	0.983	58.500	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	230	GLN	0	0.012	0.006	61.607	0.001	0.001	0.000	0.000	0.000	0.000
95	A	231	PHE	0	-0.020	-0.014	62.245	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	232	GLY	0	0.019	0.006	67.354	0.001	0.001	0.000	0.000	0.000	0.000
97	A	233	ALA	0	-0.009	-0.003	70.812	0.000	0.000	0.000	0.000	0.000	0.000
98	A	234	SER	0	-0.040	-0.014	72.969	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	235	TYR	0	0.040	0.032	73.576	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	236	THR	0	0.039	0.009	77.562	0.001	0.001	0.000	0.000	0.000	0.000
101	A	237	THR	0	-0.014	-0.008	75.445	0.000	0.000	0.000	0.000	0.000	0.000
102	A	238	LEU	0	-0.030	-0.013	78.815	0.000	0.000	0.000	0.000	0.000	0.000
103	A	239	ASP	-1	-0.785	-0.908	77.882	0.040	0.040	0.000	0.000	0.000	0.000
104	A	240	ALA	0	0.021	0.012	74.306	0.000	0.000	0.000	0.000	0.000	0.000
105	A	241	TYR	0	0.032	0.010	67.717	0.001	0.001	0.000	0.000	0.000	0.000
106	A	242	PHE	0	-0.026	-0.014	71.400	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	243	ARG	1	0.867	0.941	68.484	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	244	GLU	-1	-0.683	-0.785	63.500	0.054	0.054	0.000	0.000	0.000	0.000
109	A	245	TRP	0	-0.042	-0.026	61.575	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	246	SER	0	0.046	0.044	58.703	0.002	0.002	0.000	0.000	0.000	0.000
111	A	247	THR	0	-0.007	-0.026	54.320	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	248	ASP	-1	-0.833	-0.925	51.806	0.072	0.072	0.000	0.000	0.000	0.000
113	A	249	ALA	0	-0.049	-0.027	49.744	0.001	0.001	0.000	0.000	0.000	0.000
114	A	250	ILE	0	-0.033	-0.001	47.249	0.003	0.003	0.000	0.000	0.000	0.000
115	A	251	ALA	0	0.015	0.002	42.981	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	252	GLN	0	-0.021	-0.001	45.050	0.000	0.000	0.000	0.000	0.000	0.000
117	A	253	ASP	-1	-0.820	-0.922	42.214	0.117	0.117	0.000	0.000	0.000	0.000
118	A	254	TYR	0	0.031	0.005	37.854	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	255	ARG	1	0.895	0.945	37.688	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	256	PHE	0	-0.006	-0.004	32.631	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	257	VAL	0	-0.026	-0.016	34.459	0.002	0.002	0.000	0.000	0.000	0.000
122	A	258	PHE	0	0.037	0.019	28.064	0.002	0.002	0.000	0.000	0.000	0.000
123	A	259	ASN	0	0.008	-0.011	31.177	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	260	ALA	0	0.035	0.038	28.904	0.005	0.005	0.000	0.000	0.000	0.000
125	A	261	SER	0	0.000	0.001	30.082	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	262	ASN	0	0.018	0.003	28.962	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	263	ASN	0	-0.002	-0.021	31.037	0.009	0.009	0.000	0.000	0.000	0.000
128	A	264	LYS	1	0.846	0.957	26.890	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	265	ALA	0	-0.041	-0.012	25.811	0.012	0.012	0.000	0.000	0.000	0.000
130	A	266	GLN	0	-0.013	-0.010	26.878	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	267	ILE	0	-0.023	-0.010	26.793	0.024	0.024	0.000	0.000	0.000	0.000
132	A	268	LEU	0	-0.057	-0.017	22.839	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	269	LYS	1	0.944	0.961	21.645	-0.445	-0.445	0.000	0.000	0.000	0.000
134	A	270	THR	0	-0.014	-0.010	26.535	0.001	0.001	0.000	0.000	0.000	0.000
135	A	271	PHE	0	-0.005	0.008	26.936	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	272	PRO	0	0.131	0.045	28.722	0.003	0.003	0.000	0.000	0.000	0.000
137	A	273	VAL	0	-0.024	0.002	29.538	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	274	ASP	-1	-0.923	-0.965	31.721	0.158	0.158	0.000	0.000	0.000	0.000
139	A	275	ASN	0	-0.031	-0.012	35.446	0.003	0.003	0.000	0.000	0.000	0.000
140	A	276	ILE	0	0.008	0.010	38.638	0.003	0.003	0.000	0.000	0.000	0.000
141	A	277	ASN	0	0.002	0.009	40.103	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	278	GLU	-1	-0.884	-0.959	42.306	0.138	0.138	0.000	0.000	0.000	0.000
143	A	279	LYS	1	0.853	0.937	41.197	-0.149	-0.149	0.000	0.000	0.000	0.000
144	A	280	PHE	0	0.008	-0.003	46.349	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	281	GLU	-1	-0.911	-0.953	50.028	0.098	0.098	0.000	0.000	0.000	0.000
146	A	282	ARG	1	0.932	0.962	52.361	-0.085	-0.085	0.000	0.000	0.000	0.000
147	A	283	LYS	1	0.935	0.974	55.902	-0.085	-0.085	0.000	0.000	0.000	0.000
148	A	284	GLU	-1	-0.943	-0.969	58.818	0.070	0.070	0.000	0.000	0.000	0.000
149	A	285	VAL	0	-0.007	0.001	62.155	0.000	0.000	0.000	0.000	0.000	0.000
150	A	286	SER	0	-0.008	-0.017	65.026	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	287	GLY	0	0.023	0.017	68.736	0.001	0.001	0.000	0.000	0.000	0.000
152	A	288	PHE	0	-0.022	-0.010	71.627	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	289	GLU	-1	-0.933	-0.952	75.320	0.047	0.047	0.000	0.000	0.000	0.000
154	A	290	LEU	0	0.001	0.000	77.793	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	291	GLY	0	0.000	-0.001	81.339	0.000	0.000	0.000	0.000	0.000	0.000
156	A	292	VAL	0	0.008	0.003	83.704	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	293	THR	0	-0.010	0.000	87.052	0.001	0.001	0.000	0.000	0.000	0.000
158	A	294	GLY	0	0.019	0.019	89.217	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	295	GLY	0	-0.027	-0.016	92.517	0.000	0.000	0.000	0.000	0.000	0.000
160	A	296	VAL	0	0.004	-0.016	94.700	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	297	GLU	-1	-0.946	-0.953	97.763	0.029	0.029	0.000	0.000	0.000	0.000
162	A	298	VAL	0	-0.001	-0.006	99.616	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	299	SER	0	0.001	-0.001	102.579	0.000	0.000	0.000	0.000	0.000	0.000
164	A	300	GLY	0	0.005	-0.010	104.797	0.000	0.000	0.000	0.000	0.000	0.000
165	A	301	ASP	-1	-0.868	-0.912	106.339	0.024	0.024	0.000	0.000	0.000	0.000
166	A	302	GLY	0	0.049	0.028	107.098	0.000	0.000	0.000	0.000	0.000	0.000
167	A	303	PRO	0	-0.062	-0.041	104.363	0.001	0.001	0.000	0.000	0.000	0.000
168	A	304	LYS	1	0.850	0.927	100.657	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	305	ALA	0	0.010	-0.010	98.902	0.000	0.000	0.000	0.000	0.000	0.000
170	A	306	LYS	1	0.878	0.948	91.285	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	307	LEU	0	0.010	0.007	92.280	0.000	0.000	0.000	0.000	0.000	0.000
172	A	308	GLU	-1	-0.873	-0.928	88.180	0.035	0.035	0.000	0.000	0.000	0.000
173	A	309	ALA	0	0.001	-0.008	87.876	0.000	0.000	0.000	0.000	0.000	0.000
174	A	310	ARG	1	0.900	0.944	82.843	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	311	ALA	0	0.027	-0.006	81.632	0.000	0.000	0.000	0.000	0.000	0.000
176	A	312	SER	0	-0.010	0.015	77.490	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	313	TYR	0	-0.010	-0.029	71.305	0.000	0.000	0.000	0.000	0.000	0.000
178	A	314	THR	0	-0.019	-0.011	70.442	0.000	0.000	0.000	0.000	0.000	0.000
179	A	315	GLN	0	0.059	0.030	68.028	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	316	SER	0	-0.032	-0.004	65.135	0.000	0.000	0.000	0.000	0.000	0.000
181	A	317	ARG	1	0.970	0.982	58.998	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	318	TRP	0	-0.003	-0.001	58.296	0.001	0.001	0.000	0.000	0.000	0.000
183	A	319	LEU	0	-0.051	-0.033	53.735	0.000	0.000	0.000	0.000	0.000	0.000
184	A	320	THR	0	0.013	0.013	51.746	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	321	TYR	0	-0.018	-0.020	49.342	0.002	0.002	0.000	0.000	0.000	0.000
186	A	322	ASN	0	0.030	0.021	45.178	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	323	THR	0	-0.029	-0.018	46.336	0.000	0.000	0.000	0.000	0.000	0.000
188	A	324	GLN	0	0.010	-0.006	39.122	0.002	0.002	0.000	0.000	0.000	0.000
189	A	325	ASP	-1	-0.799	-0.854	43.314	0.116	0.116	0.000	0.000	0.000	0.000
190	A	326	TYR	0	-0.036	-0.033	40.827	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	327	ARG	1	0.880	0.947	41.185	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	328	ILE	0	-0.018	-0.018	34.614	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	329	GLU	-1	-0.843	-0.920	38.481	0.122	0.122	0.000	0.000	0.000	0.000
194	A	330	ARG	1	0.907	0.963	31.647	-0.196	-0.196	0.000	0.000	0.000	0.000
195	A	331	ASN	0	-0.048	-0.032	37.144	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	332	ALA	0	0.021	0.000	36.042	0.007	0.007	0.000	0.000	0.000	0.000
197	A	333	LYS	1	0.968	0.993	36.995	-0.128	-0.128	0.000	0.000	0.000	0.000
198	A	334	ASN	0	0.048	0.017	35.716	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	335	ALA	0	0.018	0.009	32.322	0.008	0.008	0.000	0.000	0.000	0.000
200	A	336	GLN	0	0.060	0.030	31.228	0.017	0.017	0.000	0.000	0.000	0.000
201	A	337	ALA	0	-0.013	0.006	31.812	0.006	0.006	0.000	0.000	0.000	0.000
202	A	338	VAL	0	-0.019	-0.003	30.867	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	339	SER	0	-0.045	-0.028	33.658	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	340	PHE	0	0.023	0.018	30.861	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	341	THR	0	0.017	-0.001	35.671	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	342	TRP	0	0.019	0.021	32.585	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	343	ASN	0	0.015	-0.011	39.400	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	344	ARG	1	0.843	0.936	43.149	-0.104	-0.104	0.000	0.000	0.000	0.000
209	A	345	GLN	0	0.007	0.006	45.624	0.001	0.001	0.000	0.000	0.000	0.000
210	A	346	GLN	0	0.006	0.020	47.451	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	347	TYR	0	-0.001	-0.020	48.976	0.000	0.000	0.000	0.000	0.000	0.000
212	A	348	ALA	0	0.057	0.046	49.441	0.001	0.001	0.000	0.000	0.000	0.000
213	A	349	THR	0	0.034	0.018	50.699	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	350	ALA	0	0.035	0.026	54.248	0.001	0.001	0.000	0.000	0.000	0.000
215	A	351	GLU	-1	-0.931	-0.971	56.503	0.064	0.064	0.000	0.000	0.000	0.000
216	A	352	SER	0	-0.087	-0.045	54.313	0.001	0.001	0.000	0.000	0.000	0.000
217	A	353	LEU	0	0.023	0.003	52.471	0.001	0.001	0.000	0.000	0.000	0.000
218	A	354	LEU	0	-0.026	0.006	56.359	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	355	ASN	0	-0.019	-0.014	59.712	0.000	0.000	0.000	0.000	0.000	0.000
220	A	356	ARG	1	0.901	0.955	61.435	-0.057	-0.057	0.000	0.000	0.000	0.000
221	A	357	SER	0	0.040	0.017	64.830	0.000	0.000	0.000	0.000	0.000	0.000
222	A	358	THR	0	-0.038	-0.038	67.041	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	359	ASP	-1	-0.756	-0.873	69.882	0.052	0.052	0.000	0.000	0.000	0.000
224	A	360	ALA	0	0.052	0.041	72.730	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	361	LEU	0	-0.002	-0.006	74.822	0.001	0.001	0.000	0.000	0.000	0.000
226	A	362	TRP	0	0.008	0.007	75.967	0.000	0.000	0.000	0.000	0.000	0.000
227	A	363	VAL	0	-0.052	-0.009	70.471	0.000	0.000	0.000	0.000	0.000	0.000
228	A	364	ASN	0	-0.004	-0.028	69.010	0.000	0.000	0.000	0.000	0.000	0.000
229	A	365	THR	0	-0.014	-0.015	66.183	0.000	0.000	0.000	0.000	0.000	0.000
230	A	366	TYR	0	0.023	0.020	57.423	0.000	0.000	0.000	0.000	0.000	0.000
231	A	367	PRO	0	0.002	0.000	62.578	0.001	0.001	0.000	0.000	0.000	0.000
232	A	368	VAL	0	0.015	0.010	56.757	0.001	0.001	0.000	0.000	0.000	0.000
233	A	369	ASP	-1	-0.902	-0.947	56.560	0.078	0.078	0.000	0.000	0.000	0.000
234	A	370	VAL	0	0.018	-0.009	53.007	0.003	0.003	0.000	0.000	0.000	0.000
235	A	371	ASN	0	0.012	0.004	52.378	0.004	0.004	0.000	0.000	0.000	0.000
236	A	372	ARG	1	0.806	0.918	50.961	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	373	ILE	0	-0.033	-0.007	48.618	0.004	0.004	0.000	0.000	0.000	0.000
238	A	374	SER	0	0.016	-0.028	44.752	0.000	0.000	0.000	0.000	0.000	0.000
239	A	375	PRO	0	0.074	0.024	42.924	0.000	0.000	0.000	0.000	0.000	0.000
240	A	376	LEU	0	0.019	0.021	38.242	0.002	0.002	0.000	0.000	0.000	0.000
241	A	377	SER	0	-0.017	-0.012	41.523	0.002	0.002	0.000	0.000	0.000	0.000
242	A	378	TYR	0	-0.001	-0.015	43.643	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	379	ALA	0	0.031	0.045	42.659	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	380	SER	0	-0.027	-0.008	36.814	0.004	0.004	0.000	0.000	0.000	0.000
245	A	381	PHE	0	0.047	0.029	35.455	0.001	0.001	0.000	0.000	0.000	0.000
246	A	382	VAL	0	0.024	0.009	30.761	0.000	0.000	0.000	0.000	0.000	0.000
247	A	383	PRO	0	-0.037	0.008	31.404	0.001	0.001	0.000	0.000	0.000	0.000
248	A	384	LYS	1	0.868	0.901	27.220	-0.297	-0.297	0.000	0.000	0.000	0.000
249	A	385	MET	0	-0.074	-0.032	27.826	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	386	ASP	-1	-0.889	-0.937	22.912	0.441	0.441	0.000	0.000	0.000	0.000
251	A	387	VAL	0	-0.032	-0.023	25.176	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	388	ILE	0	-0.002	-0.002	20.946	0.029	0.029	0.000	0.000	0.000	0.000
253	A	389	TYR	0	0.013	0.003	23.254	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	390	LYS	1	0.942	0.965	22.337	-0.161	-0.161	0.000	0.000	0.000	0.000
255	A	391	ALA	0	0.056	0.032	22.272	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	392	SER	0	-0.006	-0.011	22.607	0.019	0.019	0.000	0.000	0.000	0.000
257	A	393	ALA	0	0.059	0.018	20.660	0.004	0.004	0.000	0.000	0.000	0.000
258	A	394	THR	0	-0.041	-0.024	20.864	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	395	GLU	-1	-0.911	-0.921	23.415	0.065	0.065	0.000	0.000	0.000	0.000
260	A	396	THR	0	0.006	-0.022	23.053	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	397	GLY	0	-0.001	0.001	25.003	0.010	0.010	0.000	0.000	0.000	0.000
262	A	398	SER	0	0.025	-0.003	24.474	0.003	0.003	0.000	0.000	0.000	0.000
263	A	399	THR	0	-0.071	-0.030	25.418	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	400	ASP	-1	-0.837	-0.897	25.898	0.111	0.111	0.000	0.000	0.000	0.000
265	A	401	PHE	0	-0.018	-0.020	23.925	0.005	0.005	0.000	0.000	0.000	0.000
266	A	402	ILE	0	0.004	-0.010	27.872	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	403	ILE	0	-0.010	-0.004	26.613	0.005	0.005	0.000	0.000	0.000	0.000
268	A	404	ASP	-1	-0.831	-0.888	31.181	0.119	0.119	0.000	0.000	0.000	0.000
269	A	405	SER	0	0.005	-0.001	32.773	0.010	0.010	0.000	0.000	0.000	0.000
270	A	406	SER	0	-0.020	-0.004	35.048	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	407	VAL	0	0.042	0.025	38.672	0.006	0.006	0.000	0.000	0.000	0.000
272	A	408	ASN	0	-0.087	-0.041	41.219	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	409	ILE	0	0.027	0.010	44.704	0.001	0.001	0.000	0.000	0.000	0.000
274	A	410	ARG	1	0.832	0.889	47.023	-0.085	-0.085	0.000	0.000	0.000	0.000
275	A	411	PRO	0	0.025	0.035	50.188	0.002	0.002	0.000	0.000	0.000	0.000
276	A	412	ILE	0	-0.006	0.000	51.922	0.000	0.000	0.000	0.000	0.000	0.000
277	A	413	TYR	0	-0.012	-0.024	55.453	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	414	ASN	0	0.042	0.016	58.923	0.001	0.001	0.000	0.000	0.000	0.000
279	A	415	GLY	0	0.033	0.015	61.738	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	416	ALA	0	-0.053	-0.024	65.514	0.001	0.001	0.000	0.000	0.000	0.000
281	A	417	TYR	0	-0.047	-0.022	68.734	0.000	0.000	0.000	0.000	0.000	0.000
282	A	418	LYS	1	0.848	0.931	71.696	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	419	HIS	0	0.019	0.010	72.665	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	420	TYR	0	-0.025	-0.031	77.211	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	421	TYR	0	-0.013	0.005	78.817	0.000	0.000	0.000	0.000	0.000	0.000
286	A	422	VAL	0	0.000	-0.014	83.060	0.000	0.000	0.000	0.000	0.000	0.000
287	A	423	VAL	0	-0.021	-0.006	85.320	0.000	0.000	0.000	0.000	0.000	0.000
288	A	424	GLY	0	0.020	0.015	83.380	0.000	0.000	0.000	0.000	0.000	0.000
289	A	425	ALA	0	0.018	0.006	79.952	0.000	0.000	0.000	0.000	0.000	0.000
290	A	426	HIS	0	-0.014	-0.007	74.154	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	427	GLN	0	-0.027	-0.014	71.018	0.000	0.000	0.000	0.000	0.000	0.000
292	A	428	SER	0	-0.014	0.007	70.176	0.001	0.001	0.000	0.000	0.000	0.000
293	A	429	TYR	0	-0.033	-0.035	65.140	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	430	HIS	1	0.885	0.925	64.103	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	431	GLY	0	0.055	0.033	60.144	0.000	0.000	0.000	0.000	0.000	0.000
296	A	432	PHE	0	-0.033	-0.015	60.347	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	433	GLU	-1	-0.707	-0.865	54.059	0.080	0.080	0.000	0.000	0.000	0.000
298	A	434	ASP	-1	-0.973	-0.976	55.997	0.062	0.062	0.000	0.000	0.000	0.000
299	A	435	THR	0	-0.026	0.000	55.395	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	436	PRO	0	-0.032	-0.025	54.964	0.002	0.002	0.000	0.000	0.000	0.000
301	A	437	ARG	1	0.917	0.965	49.405	-0.080	-0.080	0.000	0.000	0.000	0.000
302	A	438	ARG	1	0.888	0.937	47.592	-0.071	-0.071	0.000	0.000	0.000	0.000
303	A	439	ARG	1	0.821	0.919	41.475	-0.106	-0.106	0.000	0.000	0.000	0.000
304	A	440	ILE	0	0.011	0.026	41.329	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	441	THR	0	0.018	-0.023	38.109	0.007	0.007	0.000	0.000	0.000	0.000
306	A	442	LYS	1	0.879	0.966	34.073	-0.113	-0.113	0.000	0.000	0.000	0.000
307	A	443	SER	0	-0.014	-0.043	34.159	0.007	0.007	0.000	0.000	0.000	0.000
308	A	444	ALA	0	-0.029	-0.010	29.346	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	445	SER	0	-0.013	-0.007	28.846	0.004	0.004	0.000	0.000	0.000	0.000
310	A	446	PHE	0	0.051	0.039	22.107	0.004	0.004	0.000	0.000	0.000	0.000
311	A	447	THR	0	0.020	-0.012	24.444	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	448	VAL	0	-0.037	-0.009	19.943	0.015	0.015	0.000	0.000	0.000	0.000
313	A	449	ASP	-1	-0.812	-0.915	20.479	0.054	0.054	0.000	0.000	0.000	0.000
314	A	450	TRP	0	-0.045	-0.040	19.783	0.024	0.024	0.000	0.000	0.000	0.000
315	A	451	ASP	-1	-0.825	-0.920	19.682	0.012	0.012	0.000	0.000	0.000	0.000
316	A	452	HIS	0	0.009	0.035	13.065	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	453	PRO	0	0.125	0.047	12.232	0.036	0.036	0.000	0.000	0.000	0.000
318	A	454	VAL	0	-0.010	0.000	10.809	0.011	0.011	0.000	0.000	0.000	0.000
319	A	455	PHE	0	-0.078	-0.036	12.083	0.111	0.111	0.000	0.000	0.000	0.000
320	A	456	THR	0	-0.007	-0.009	11.714	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	457	GLY	0	0.006	-0.008	10.396	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	458	GLY	0	-0.020	-0.009	8.329	0.119	0.119	0.000	0.000	0.000	0.000
323	A	459	ARG	1	0.862	0.920	2.066	-3.797	-3.730	4.556	-2.180	-2.444	0.002
324	A	460	PRO	0	0.023	0.007	5.771	-0.569	-0.569	0.000	0.000	0.000	0.000
325	A	461	VAL	0	0.022	0.014	6.361	-0.374	-0.374	0.000	0.000	0.000	0.000
326	A	462	ASN	0	0.028	0.023	8.388	0.167	0.167	0.000	0.000	0.000	0.000
327	A	463	LEU	0	0.012	0.010	11.836	-0.129	-0.129	0.000	0.000	0.000	0.000
328	A	464	GLN	0	0.003	-0.024	13.902	0.180	0.180	0.000	0.000	0.000	0.000
329	A	465	LEU	0	0.004	-0.005	16.335	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	466	ALA	0	0.020	0.005	18.218	0.029	0.029	0.000	0.000	0.000	0.000
331	A	467	SER	0	-0.077	-0.042	20.027	0.028	0.028	0.000	0.000	0.000	0.000
332	A	468	PHE	0	-0.006	0.005	22.216	0.026	0.026	0.000	0.000	0.000	0.000
333	A	469	ASN	0	-0.019	-0.016	21.317	-0.053	-0.053	0.000	0.000	0.000	0.000
334	A	470	ASN	0	0.021	0.001	19.093	-0.054	-0.054	0.000	0.000	0.000	0.000
335	A	471	ARG	1	0.970	0.986	19.661	0.342	0.342	0.000	0.000	0.000	0.000
336	A	472	CYS	0	-0.065	-0.006	15.531	-0.076	-0.076	0.000	0.000	0.000	0.000
337	A	473	ILE	0	0.037	0.024	17.773	0.055	0.055	0.000	0.000	0.000	0.000
338	A	474	GLN	0	-0.018	-0.009	17.667	-0.050	-0.050	0.000	0.000	0.000	0.000
339	A	475	VAL	0	-0.017	0.019	18.667	0.021	0.021	0.000	0.000	0.000	0.000
340	A	476	ASP	-1	-0.821	-0.909	21.403	-0.172	-0.172	0.000	0.000	0.000	0.000
341	A	477	ALA	0	-0.016	-0.028	23.828	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	478	GLN	0	-0.046	-0.026	25.678	0.018	0.018	0.000	0.000	0.000	0.000
343	A	479	GLY	0	0.011	-0.002	23.756	0.001	0.001	0.000	0.000	0.000	0.000
344	A	480	ARG	1	0.840	0.926	24.671	0.161	0.161	0.000	0.000	0.000	0.000
345	A	481	LEU	0	0.016	0.012	21.214	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	482	THR	0	-0.018	-0.012	23.366	0.020	0.020	0.000	0.000	0.000	0.000
347	A	483	ALA	0	0.030	0.018	22.392	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	484	ASN	0	0.000	0.010	21.241	0.023	0.023	0.000	0.000	0.000	0.000
349	A	485	MET	0	-0.018	-0.009	20.671	-0.025	-0.025	0.000	0.000	0.000	0.000
350	A	487	ASP	-1	-0.830	-0.922	16.309	-0.275	-0.275	0.000	0.000	0.000	0.000
351	A	488	SER	0	-0.052	-0.024	10.896	0.009	0.009	0.000	0.000	0.000	0.000
352	A	489	GLN	0	0.030	0.010	11.432	-0.029	-0.029	0.000	0.000	0.000	0.000
353	A	490	GLN	0	-0.006	0.019	13.767	0.078	0.078	0.000	0.000	0.000	0.000
354	A	491	SER	0	0.025	-0.004	13.799	-0.062	-0.062	0.000	0.000	0.000	0.000
355	A	492	ALA	0	-0.007	-0.004	14.887	-0.043	-0.043	0.000	0.000	0.000	0.000
356	A	493	GLN	0	-0.019	-0.019	15.040	-0.053	-0.053	0.000	0.000	0.000	0.000
357	A	494	SER	0	-0.049	-0.006	10.917	-0.140	-0.140	0.000	0.000	0.000	0.000
358	A	495	PHE	0	-0.009	-0.015	11.278	0.129	0.129	0.000	0.000	0.000	0.000
359	A	496	ILE	0	-0.013	-0.001	9.749	-0.234	-0.234	0.000	0.000	0.000	0.000
360	A	497	TYR	0	-0.072	-0.050	9.563	0.106	0.106	0.000	0.000	0.000	0.000
361	A	498	ASP	-1	-0.786	-0.893	10.425	-0.534	-0.534	0.000	0.000	0.000	0.000
362	A	499	GLN	0	0.013	-0.012	12.757	-0.082	-0.082	0.000	0.000	0.000	0.000
363	A	500	LEU	0	-0.073	-0.024	14.346	0.029	0.029	0.000	0.000	0.000	0.000
364	A	501	GLY	0	0.057	0.039	14.636	0.021	0.021	0.000	0.000	0.000	0.000
365	A	502	ARG	1	0.849	0.929	15.678	0.304	0.304	0.000	0.000	0.000	0.000
366	A	503	TYR	0	0.023	0.013	11.661	-0.043	-0.043	0.000	0.000	0.000	0.000
367	A	504	VAL	0	-0.006	-0.007	14.356	0.081	0.081	0.000	0.000	0.000	0.000
368	A	505	SER	0	0.015	0.021	14.177	-0.061	-0.061	0.000	0.000	0.000	0.000
369	A	506	ALA	0	-0.001	-0.025	11.940	0.044	0.044	0.000	0.000	0.000	0.000
370	A	507	SER	0	0.007	0.006	13.932	0.058	0.058	0.000	0.000	0.000	0.000
371	A	508	ASN	0	0.048	0.013	17.008	0.065	0.065	0.000	0.000	0.000	0.000
372	A	509	THR	0	0.012	0.010	15.699	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	510	LYS	1	0.927	0.964	18.318	0.073	0.073	0.000	0.000	0.000	0.000
374	A	511	LEU	0	-0.007	0.004	20.383	0.007	0.007	0.000	0.000	0.000	0.000
375	A	512	CYS	0	-0.059	-0.009	18.917	-0.045	-0.045	0.000	0.000	0.000	0.000
376	A	513	LEU	0	0.049	0.027	18.325	0.030	0.030	0.000	0.000	0.000	0.000
377	A	514	ASP	-1	-0.756	-0.884	20.368	-0.261	-0.261	0.000	0.000	0.000	0.000
378	A	515	GLY	0	0.051	0.005	23.669	0.007	0.007	0.000	0.000	0.000	0.000
379	A	516	ALA	0	-0.069	-0.028	25.350	0.013	0.013	0.000	0.000	0.000	0.000
380	A	517	ALA	0	-0.029	-0.017	27.233	0.017	0.017	0.000	0.000	0.000	0.000
381	A	518	LEU	0	-0.029	0.008	23.337	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	519	ASP	-1	-0.853	-0.923	26.026	-0.210	-0.210	0.000	0.000	0.000	0.000
383	A	520	ALA	0	-0.017	-0.040	25.319	0.005	0.005	0.000	0.000	0.000	0.000
384	A	521	LEU	0	-0.061	-0.003	19.344	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	522	GLN	0	0.000	0.006	23.348	0.043	0.043	0.000	0.000	0.000	0.000
386	A	523	PRO	0	0.007	-0.012	23.571	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	525	ASN	0	-0.017	-0.012	23.016	0.015	0.015	0.000	0.000	0.000	0.000
388	A	526	GLN	0	-0.015	-0.029	22.928	-0.034	-0.034	0.000	0.000	0.000	0.000
389	A	527	ASN	0	0.007	0.019	25.017	0.013	0.013	0.000	0.000	0.000	0.000
390	A	528	LEU	0	0.027	0.001	23.931	-0.022	-0.022	0.000	0.000	0.000	0.000
391	A	529	THR	0	0.005	-0.010	23.702	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	530	GLN	0	-0.046	-0.007	21.298	-0.028	-0.028	0.000	0.000	0.000	0.000
393	A	531	ARG	1	0.886	0.966	19.030	0.236	0.236	0.000	0.000	0.000	0.000
394	A	532	TRP	0	0.025	0.002	16.774	0.023	0.023	0.000	0.000	0.000	0.000
395	A	533	GLU	-1	-0.930	-0.936	16.536	-0.514	-0.514	0.000	0.000	0.000	0.000
396	A	534	TRP	0	0.021	0.018	12.911	0.040	0.040	0.000	0.000	0.000	0.000
397	A	535	ARG	1	0.905	0.960	16.695	0.432	0.432	0.000	0.000	0.000	0.000
398	A	536	LYS	1	0.896	0.926	16.585	0.550	0.550	0.000	0.000	0.000	0.000
399	A	537	GLY	0	0.012	0.004	16.929	0.055	0.055	0.000	0.000	0.000	0.000
400	A	538	THR	0	-0.034	-0.007	18.196	0.057	0.057	0.000	0.000	0.000	0.000
401	A	539	ASP	-1	-0.830	-0.916	16.451	-0.842	-0.842	0.000	0.000	0.000	0.000
402	A	540	GLU	-1	-0.881	-0.929	18.284	-0.407	-0.407	0.000	0.000	0.000	0.000
403	A	541	LEU	0	-0.024	-0.002	15.959	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	542	THR	0	-0.050	-0.027	18.871	0.067	0.067	0.000	0.000	0.000	0.000
405	A	543	ASN	0	0.022	-0.018	20.342	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	544	VAL	0	0.000	-0.008	20.500	0.026	0.026	0.000	0.000	0.000	0.000
407	A	545	TYR	0	-0.067	-0.026	23.170	0.028	0.028	0.000	0.000	0.000	0.000
408	A	546	SER	0	0.025	0.010	26.649	0.007	0.007	0.000	0.000	0.000	0.000
409	A	547	GLY	0	-0.005	0.008	25.412	0.014	0.014	0.000	0.000	0.000	0.000
410	A	548	GLU	-1	-0.972	-0.985	25.893	-0.259	-0.259	0.000	0.000	0.000	0.000
411	A	549	SER	0	-0.003	-0.019	23.470	-0.038	-0.038	0.000	0.000	0.000	0.000
412	A	550	LEU	0	-0.020	-0.009	19.651	0.029	0.029	0.000	0.000	0.000	0.000
413	A	551	GLY	0	-0.012	-0.013	22.680	-0.026	-0.026	0.000	0.000	0.000	0.000
414	A	552	HIS	0	-0.021	-0.005	22.336	0.011	0.011	0.000	0.000	0.000	0.000
415	A	553	ASP	-1	-0.777	-0.868	25.582	-0.229	-0.229	0.000	0.000	0.000	0.000
416	A	554	LYS	1	0.846	0.900	27.519	0.257	0.257	0.000	0.000	0.000	0.000
417	A	555	GLN	0	-0.067	-0.027	28.591	0.005	0.005	0.000	0.000	0.000	0.000
418	A	556	THR	0	-0.007	-0.018	29.579	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	557	GLY	0	-0.039	-0.021	25.572	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	558	GLU	-1	-0.972	-0.978	25.324	-0.235	-0.235	0.000	0.000	0.000	0.000
421	A	559	LEU	0	-0.017	-0.019	22.027	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	560	GLY	0	0.063	0.021	25.907	0.025	0.025	0.000	0.000	0.000	0.000
423	A	561	LEU	0	-0.033	-0.020	24.485	-0.034	-0.034	0.000	0.000	0.000	0.000
424	A	562	TYR	0	0.024	0.019	27.293	0.021	0.021	0.000	0.000	0.000	0.000
425	A	563	ALA	0	0.033	0.018	28.043	-0.019	-0.019	0.000	0.000	0.000	0.000
426	A	564	SER	0	-0.019	-0.018	29.280	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	565	SER	0	-0.031	-0.002	27.951	0.009	0.009	0.000	0.000	0.000	0.000
428	A	566	ASN	0	0.040	0.017	29.806	0.015	0.015	0.000	0.000	0.000	0.000
429	A	567	ASP	-1	-0.883	-0.954	31.559	-0.209	-0.209	0.000	0.000	0.000	0.000
430	A	568	ALA	0	-0.010	-0.006	32.550	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	569	VAL	0	0.000	0.029	27.684	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	570	SER	0	-0.046	-0.030	23.951	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	571	LEU	0	0.048	0.011	23.923	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	572	ARG	1	0.831	0.940	18.691	0.528	0.528	0.000	0.000	0.000	0.000
435	A	573	THR	0	0.012	0.003	16.070	0.029	0.029	0.000	0.000	0.000	0.000
436	A	574	ILE	0	0.029	0.011	12.958	-0.050	-0.050	0.000	0.000	0.000	0.000
437	A	575	THR	0	-0.043	-0.016	9.932	-0.040	-0.040	0.000	0.000	0.000	0.000
438	A	576	ALA	0	0.016	0.002	7.449	-0.188	-0.188	0.000	0.000	0.000	0.000
439	A	577	TYR	0	-0.021	-0.013	3.170	-3.930	-1.382	0.797	-1.075	-2.270	-0.013
440	A	578	THR	0	-0.037	-0.026	5.564	0.262	0.262	0.000	0.000	0.000	0.000
441	A	579	ASP	-1	-0.927	-0.956	6.868	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	580	VAL	0	-0.010	-0.009	8.931	0.093	0.093	0.000	0.000	0.000	0.000
443	A	581	PHE	0	-0.058	-0.049	6.089	0.128	0.128	0.000	0.000	0.000	0.000
444	A	582	ASN	0	0.057	0.031	11.267	0.141	0.141	0.000	0.000	0.000	0.000
445	A	583	ALA	0	-0.033	-0.012	14.020	-0.016	-0.016	0.000	0.000	0.000	0.000
446	A	584	GLN	0	-0.009	0.014	17.250	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	585	GLU	-1	-0.933	-0.967	20.540	0.152	0.152	0.000	0.000	0.000	0.000
448	A	586	SER	0	-0.050	-0.047	23.249	-0.019	-0.019	0.000	0.000	0.000	0.000
449	A	587	SER	0	-0.027	-0.030	26.269	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	588	PRO	0	0.010	0.013	29.919	0.010	0.010	0.000	0.000	0.000	0.000
451	A	589	ILE	0	-0.014	-0.010	32.231	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	590	LEU	0	-0.058	-0.017	34.986	0.002	0.002	0.000	0.000	0.000	0.000
453	A	591	GLY	0	0.031	0.014	38.324	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	592	TYR	0	-0.026	-0.026	39.726	0.005	0.005	0.000	0.000	0.000	0.000
455	A	593	THR	0	-0.017	-0.013	35.053	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	594	GLN	0	-0.020	0.000	38.307	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	595	GLY	0	0.017	0.002	41.363	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	596	LYS	1	0.859	0.937	40.043	-0.041	-0.041	0.000	0.000	0.000	0.000
459	A	597	MET	0	0.018	0.005	32.287	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	598	ASN	0	-0.042	-0.020	37.120	0.001	0.001	0.000	0.000	0.000	0.000
461	A	599	GLN	0	0.079	0.046	30.877	0.000	0.000	0.000	0.000	0.000	0.000
462	A	600	GLN	0	-0.003	0.002	35.514	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	601	ARG	1	0.943	0.980	28.785	0.011	0.011	0.000	0.000	0.000	0.000
464	A	602	VAL	0	0.013	0.009	34.851	0.001	0.001	0.000	0.000	0.000	0.000
465	A	603	GLY	0	0.035	0.026	35.936	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	604	GLN	0	-0.006	-0.029	36.415	0.003	0.003	0.000	0.000	0.000	0.000
467	A	605	ASP	-1	-0.894	-0.942	38.592	-0.013	-0.013	0.000	0.000	0.000	0.000
468	A	606	ASN	0	-0.045	-0.028	37.175	0.004	0.004	0.000	0.000	0.000	0.000
469	A	607	ARG	1	0.953	0.977	39.948	0.004	0.004	0.000	0.000	0.000	0.000
470	A	608	LEU	0	-0.022	-0.005	40.901	0.001	0.001	0.000	0.000	0.000	0.000
471	A	609	TYR	0	-0.019	-0.008	42.932	0.000	0.000	0.000	0.000	0.000	0.000
472	A	610	VAL	0	0.016	-0.015	45.420	0.003	0.003	0.000	0.000	0.000	0.000
473	A	611	ARG	1	0.842	0.959	47.865	-0.023	-0.023	0.000	0.000	0.000	0.000
474	A	612	ALA	0	-0.011	-0.008	49.929	0.003	0.003	0.000	0.000	0.000	0.000
475	A	613	GLY	0	0.048	0.031	51.762	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	614	ALA	0	-0.057	-0.023	54.710	0.000	0.000	0.000	0.000	0.000	0.000
477	A	615	ALA	0	0.012	0.007	50.385	0.002	0.002	0.000	0.000	0.000	0.000
478	A	616	ILE	0	-0.017	0.001	45.587	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	617	ASP	-1	-0.876	-0.957	48.398	0.032	0.032	0.000	0.000	0.000	0.000
480	A	618	ALA	0	-0.008	-0.023	46.760	0.002	0.002	0.000	0.000	0.000	0.000
481	A	619	LEU	0	-0.010	0.003	41.989	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	620	GLY	0	0.067	0.029	41.978	0.001	0.001	0.000	0.000	0.000	0.000
483	A	621	SER	0	-0.033	-0.004	39.276	0.000	0.000	0.000	0.000	0.000	0.000
484	A	622	ALA	0	0.062	0.007	41.385	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	623	SER	0	-0.028	-0.008	44.630	0.002	0.002	0.000	0.000	0.000	0.000
486	A	624	ASP	-1	-0.930	-0.967	47.093	0.003	0.003	0.000	0.000	0.000	0.000
487	A	625	LEU	0	-0.022	-0.008	41.750	0.001	0.001	0.000	0.000	0.000	0.000
488	A	626	LEU	0	-0.054	-0.010	43.991	0.003	0.003	0.000	0.000	0.000	0.000
489	A	627	VAL	0	-0.010	-0.005	41.731	0.001	0.001	0.000	0.000	0.000	0.000
490	A	628	GLY	0	-0.001	-0.011	44.926	0.002	0.002	0.000	0.000	0.000	0.000
491	A	629	GLY	0	0.084	0.062	47.050	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	630	ASN	0	-0.045	-0.071	50.825	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	631	GLY	0	-0.027	-0.013	53.661	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	632	GLY	0	0.027	0.027	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	633	SER	0	-0.017	-0.008	54.972	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	634	LEU	0	-0.019	-0.015	50.557	0.001	0.001	0.000	0.000	0.000	0.000
497	A	635	SER	0	0.005	0.008	50.555	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	636	SER	0	-0.020	-0.012	47.487	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	637	VAL	0	0.032	0.038	43.423	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	638	ASP	-1	-0.919	-0.958	43.305	-0.008	-0.008	0.000	0.000	0.000	0.000
501	A	639	LEU	0	0.015	-0.004	38.364	0.003	0.003	0.000	0.000	0.000	0.000
502	A	640	SER	0	-0.021	0.002	38.265	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	641	GLY	0	0.038	0.023	38.002	0.001	0.001	0.000	0.000	0.000	0.000
504	A	642	VAL	0	-0.033	-0.017	37.725	0.002	0.002	0.000	0.000	0.000	0.000
505	A	643	LYS	1	0.921	0.965	36.941	-0.011	-0.011	0.000	0.000	0.000	0.000
506	A	644	SER	0	0.030	0.000	36.814	0.004	0.004	0.000	0.000	0.000	0.000
507	A	645	ILE	0	-0.036	0.001	37.216	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	646	THR	0	-0.021	-0.027	39.216	0.005	0.005	0.000	0.000	0.000	0.000
509	A	647	ALA	0	0.018	0.025	41.001	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	648	THR	0	-0.008	0.001	42.677	0.001	0.001	0.000	0.000	0.000	0.000
511	A	649	SER	0	0.000	-0.012	43.704	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	650	GLY	0	0.058	0.030	46.025	0.001	0.001	0.000	0.000	0.000	0.000
513	A	651	ASP	-1	-0.856	-0.924	48.231	0.064	0.064	0.000	0.000	0.000	0.000
514	A	652	PHE	0	-0.031	-0.021	51.167	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	653	GLN	0	0.019	0.011	53.166	0.000	0.000	0.000	0.000	0.000	0.000
516	A	654	TYR	0	-0.073	-0.043	56.204	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	655	GLY	0	0.030	0.020	55.104	0.000	0.000	0.000	0.000	0.000	0.000
518	A	656	GLY	0	-0.022	-0.012	51.389	0.000	0.000	0.000	0.000	0.000	0.000
519	A	657	GLN	0	0.016	0.017	45.844	0.002	0.002	0.000	0.000	0.000	0.000
520	A	658	GLN	0	-0.026	-0.010	47.058	0.001	0.001	0.000	0.000	0.000	0.000
521	A	659	LEU	0	0.016	0.022	42.636	0.002	0.002	0.000	0.000	0.000	0.000
522	A	660	VAL	0	-0.031	-0.027	46.031	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	661	ALA	0	0.002	-0.018	47.021	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	662	LEU	0	0.025	0.016	42.091	0.004	0.004	0.000	0.000	0.000	0.000
525	A	663	THR	0	-0.008	0.000	44.421	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	664	PHE	0	0.026	0.009	40.522	0.003	0.003	0.000	0.000	0.000	0.000
527	A	665	THR	0	0.001	0.001	41.855	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	666	TYR	0	-0.023	-0.024	41.275	0.002	0.002	0.000	0.000	0.000	0.000
529	A	667	GLN	0	-0.012	-0.018	36.558	0.001	0.001	0.000	0.000	0.000	0.000
530	A	668	ASP	-1	-0.841	-0.895	41.302	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	669	GLY	0	-0.008	-0.003	44.499	0.000	0.000	0.000	0.000	0.000	0.000
532	A	670	ARG	1	0.816	0.908	44.944	0.002	0.002	0.000	0.000	0.000	0.000
533	A	671	GLN	0	0.016	-0.004	46.136	0.002	0.002	0.000	0.000	0.000	0.000
534	A	672	GLN	0	0.002	-0.007	47.125	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	673	THR	0	-0.017	-0.002	47.181	0.003	0.003	0.000	0.000	0.000	0.000
536	A	674	VAL	0	0.008	0.023	46.779	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	675	GLY	0	0.071	0.029	49.094	0.003	0.003	0.000	0.000	0.000	0.000
538	A	676	SER	0	-0.005	0.008	51.247	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	677	LYS	1	0.925	0.961	47.606	-0.037	-0.037	0.000	0.000	0.000	0.000
540	A	678	ALA	0	0.005	-0.010	52.428	0.001	0.001	0.000	0.000	0.000	0.000
541	A	679	TYR	0	-0.029	-0.004	54.696	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	680	VAL	0	-0.033	-0.015	50.159	0.001	0.001	0.000	0.000	0.000	0.000
543	A	681	THR	0	0.000	0.013	53.562	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	682	ASN	0	-0.113	-0.098	49.598	0.002	0.002	0.000	0.000	0.000	0.000
545	A	683	ALA	0	-0.037	-0.003	48.600	0.002	0.002	0.000	0.000	0.000	0.000
546	A	684	HIS	0	0.007	-0.004	39.956	0.001	0.001	0.000	0.000	0.000	0.000
547	A	685	GLU	-1	-0.956	-0.985	43.158	0.046	0.046	0.000	0.000	0.000	0.000
548	A	686	ASP	-1	-0.875	-0.930	38.201	0.089	0.089	0.000	0.000	0.000	0.000
549	A	687	ARG	1	0.950	0.956	37.816	-0.053	-0.053	0.000	0.000	0.000	0.000
550	A	688	PHE	0	-0.008	-0.010	31.114	0.007	0.007	0.000	0.000	0.000	0.000
551	A	689	ASP	-1	-0.914	-0.967	33.815	0.044	0.044	0.000	0.000	0.000	0.000
552	A	690	LEU	0	-0.068	-0.034	32.365	0.004	0.004	0.000	0.000	0.000	0.000
553	A	691	PRO	0	-0.011	-0.011	28.548	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	692	ASP	-1	-0.890	-0.949	30.885	-0.019	-0.019	0.000	0.000	0.000	0.000
555	A	693	ALA	0	-0.049	-0.024	31.381	-0.005	-0.005	0.000	0.000	0.000	0.000
556	A	694	ALA	0	0.031	0.038	30.638	-0.006	-0.006	0.000	0.000	0.000	0.000
557	A	695	LYS	1	0.866	0.941	31.135	0.014	0.014	0.000	0.000	0.000	0.000
558	A	696	ILE	0	0.044	0.015	31.514	0.003	0.003	0.000	0.000	0.000	0.000
559	A	697	THR	0	-0.072	-0.041	29.520	-0.005	-0.005	0.000	0.000	0.000	0.000
560	A	698	GLN	0	-0.041	-0.055	30.259	-0.012	-0.012	0.000	0.000	0.000	0.000
561	A	699	LEU	0	-0.022	0.000	33.095	0.003	0.003	0.000	0.000	0.000	0.000
562	A	700	LYS	1	0.871	0.944	28.842	-0.078	-0.078	0.000	0.000	0.000	0.000
563	A	701	ILE	0	-0.002	-0.002	35.423	0.002	0.002	0.000	0.000	0.000	0.000
564	A	702	TRP	0	0.027	0.028	33.430	0.000	0.000	0.000	0.000	0.000	0.000
565	A	703	ALA	0	0.058	0.026	40.115	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	704	ASP	-1	-0.825	-0.886	43.788	0.050	0.050	0.000	0.000	0.000	0.000
567	A	705	ASP	-1	-0.939	-0.988	46.456	0.040	0.040	0.000	0.000	0.000	0.000
568	A	706	TRP	0	-0.056	-0.018	49.498	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	707	LEU	0	-0.009	-0.014	49.056	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	708	VAL	0	0.010	0.003	43.099	0.002	0.002	0.000	0.000	0.000	0.000
571	A	709	LYS	1	0.818	0.908	42.399	-0.056	-0.056	0.000	0.000	0.000	0.000
572	A	710	GLY	0	0.057	0.027	39.879	0.003	0.003	0.000	0.000	0.000	0.000
573	A	711	VAL	0	-0.037	-0.008	37.793	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	712	GLN	0	-0.027	-0.009	29.764	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	713	PHE	0	0.040	-0.002	34.106	-0.005	-0.005	0.000	0.000	0.000	0.000
576	A	714	ASP	-1	-0.826	-0.892	28.929	0.065	0.065	0.000	0.000	0.000	0.000
577	A	715	LEU	0	0.018	-0.009	28.311	-0.010	-0.010	0.000	0.000	0.000	0.000
578	A	716	ASN	0	0.007	0.024	24.018	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:136:THR)