FMO DATABASE

FMODB ID: 3JYQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10841461.415733
FMO2-HF: Nuclear repulsion	10616430.591201
FMO2-HF: Total energy	-225030.824532
FMO2-MP2: Total energy	-225695.065968

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.
-14.784	-8.97	6.247	-5.032	-7.029	-0.006

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 : 0.010 / q_NPA : -0.016

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	0.012	0.025	3.298	-3.759	-0.823	0.032	-1.458	-1.511	0.008
4	A	139	LEU	0	0.014	0.018	4.816	-0.520	-0.421	-0.001	-0.005	-0.093	0.000
5	A	140	PRO	0	-0.071	-0.004	6.157	0.684	0.684	0.000	0.000	0.000	0.000
6	A	141	HIS	1	0.850	0.884	7.319	-1.827	-1.827	0.000	0.000	0.000	0.000
7	A	142	VAL	0	0.041	0.039	10.624	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	143	ALA	0	-0.006	-0.015	13.333	0.038	0.038	0.000	0.000	0.000	0.000
9	A	144	PHE	0	0.020	0.016	15.116	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	145	TYR	0	0.017	0.006	18.327	0.026	0.026	0.000	0.000	0.000	0.000
11	A	146	ILE	0	0.000	0.006	21.555	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	147	SER	0	-0.003	-0.004	25.021	0.007	0.007	0.000	0.000	0.000	0.000
13	A	148	VAL	0	-0.023	-0.014	27.819	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	149	ASN	0	0.031	0.018	30.732	0.005	0.005	0.000	0.000	0.000	0.000
15	A	150	ARG	1	0.807	0.868	33.944	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	151	ALA	0	0.052	0.041	37.623	0.003	0.003	0.000	0.000	0.000	0.000
17	A	152	ILE	0	-0.038	-0.023	40.608	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	153	SER	0	0.028	0.002	43.657	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	154	ASP	-1	-0.845	-0.945	47.025	0.064	0.064	0.000	0.000	0.000	0.000
20	A	155	GLU	-1	-0.857	-0.905	50.200	0.052	0.052	0.000	0.000	0.000	0.000
21	A	156	GLU	-1	-0.691	-0.802	45.199	0.077	0.077	0.000	0.000	0.000	0.000
22	A	157	CYS	0	-0.040	-0.025	47.356	0.007	0.007	0.000	0.000	0.000	0.000
23	A	158	THR	0	-0.056	-0.028	49.793	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	159	PHE	0	-0.035	-0.009	50.324	0.000	0.000	0.000	0.000	0.000	0.000
25	A	160	ASN	0	0.035	0.009	56.018	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	161	ASN	0	-0.013	0.000	59.204	0.004	0.004	0.000	0.000	0.000	0.000
27	A	162	SER	0	-0.061	-0.039	61.012	0.000	0.000	0.000	0.000	0.000	0.000
28	A	163	TRP	0	0.037	0.010	60.060	0.000	0.000	0.000	0.000	0.000	0.000
29	A	164	LEU	0	-0.022	-0.031	62.848	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	165	TRP	0	-0.034	-0.025	66.327	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	166	LYS	1	0.848	0.939	62.445	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	167	ASN	0	0.007	-0.013	64.679	0.001	0.001	0.000	0.000	0.000	0.000
33	A	168	GLU	-1	-0.828	-0.884	66.804	0.037	0.037	0.000	0.000	0.000	0.000
34	A	169	LYS	1	0.824	0.914	65.515	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	170	GLY	0	0.049	0.044	64.077	0.001	0.001	0.000	0.000	0.000	0.000
36	A	171	SER	0	-0.019	-0.019	58.691	0.001	0.001	0.000	0.000	0.000	0.000
37	A	172	ARG	1	0.756	0.868	56.253	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	173	PRO	0	0.107	0.053	52.180	0.001	0.001	0.000	0.000	0.000	0.000
39	A	174	PHE	0	-0.097	-0.060	52.310	0.000	0.000	0.000	0.000	0.000	0.000
40	A	176	LYS	1	0.868	0.938	47.825	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	177	ASP	-1	-0.812	-0.884	44.223	0.077	0.077	0.000	0.000	0.000	0.000
42	A	178	ALA	0	0.005	0.008	43.189	0.006	0.006	0.000	0.000	0.000	0.000
43	A	179	ASN	0	-0.004	-0.025	36.308	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	180	ILE	0	-0.028	-0.002	34.738	0.006	0.006	0.000	0.000	0.000	0.000
45	A	181	SER	0	0.026	-0.003	32.695	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	182	LEU	0	-0.039	-0.003	30.046	0.007	0.007	0.000	0.000	0.000	0.000
47	A	183	ILE	0	-0.012	-0.020	24.075	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	184	TYR	0	0.001	-0.008	24.898	0.019	0.019	0.000	0.000	0.000	0.000
49	A	185	ARG	1	0.860	0.907	17.405	-0.536	-0.536	0.000	0.000	0.000	0.000
50	A	186	VAL	0	-0.010	-0.006	19.174	0.002	0.002	0.000	0.000	0.000	0.000
51	A	187	ASN	0	-0.052	-0.033	14.942	0.149	0.149	0.000	0.000	0.000	0.000
52	A	188	LEU	0	0.017	0.018	15.161	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	189	GLU	-1	-0.755	-0.830	12.647	0.992	0.992	0.000	0.000	0.000	0.000
54	A	190	ARG	1	0.809	0.873	12.795	-0.290	-0.290	0.000	0.000	0.000	0.000
55	A	191	SER	0	-0.044	-0.046	13.810	0.111	0.111	0.000	0.000	0.000	0.000
56	A	192	LEU	0	-0.017	-0.002	13.883	0.065	0.065	0.000	0.000	0.000	0.000
57	A	193	GLN	0	0.008	-0.025	7.118	0.314	0.314	0.000	0.000	0.000	0.000
58	A	194	TYR	0	-0.007	-0.014	10.180	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	195	GLY	0	0.018	0.008	11.968	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	196	ILE	0	-0.040	-0.003	11.690	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	197	VAL	0	0.007	-0.006	15.313	0.005	0.005	0.000	0.000	0.000	0.000
62	A	198	GLY	0	-0.015	-0.004	19.044	0.012	0.012	0.000	0.000	0.000	0.000
63	A	199	SER	0	0.011	0.016	17.642	0.014	0.014	0.000	0.000	0.000	0.000
64	A	200	ALA	0	0.018	0.009	19.988	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	201	THR	0	-0.061	-0.028	17.981	0.009	0.009	0.000	0.000	0.000	0.000
66	A	202	PRO	0	0.019	0.003	20.182	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	203	ASP	-1	-0.761	-0.840	17.888	0.253	0.253	0.000	0.000	0.000	0.000
68	A	204	ALA	0	-0.039	-0.020	18.570	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	205	LYS	1	0.789	0.905	17.964	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	206	ILE	0	-0.013	-0.009	17.202	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	207	VAL	0	0.038	0.022	17.951	0.027	0.027	0.000	0.000	0.000	0.000
72	A	208	ARG	1	0.794	0.869	15.008	-0.783	-0.783	0.000	0.000	0.000	0.000
73	A	209	ILE	0	0.039	0.020	20.609	0.005	0.005	0.000	0.000	0.000	0.000
74	A	210	SER	0	-0.009	0.007	21.719	0.011	0.011	0.000	0.000	0.000	0.000
75	A	211	LEU	0	-0.008	0.027	23.887	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	212	ASP	-1	-0.739	-0.885	21.418	0.468	0.468	0.000	0.000	0.000	0.000
77	A	213	ASP	-1	-0.854	-0.933	23.827	0.320	0.320	0.000	0.000	0.000	0.000
78	A	214	ASP	-1	-0.907	-0.931	18.793	0.572	0.572	0.000	0.000	0.000	0.000
79	A	215	SER	0	-0.108	-0.053	21.755	0.004	0.004	0.000	0.000	0.000	0.000
80	A	216	THR	0	0.040	0.018	23.604	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	217	GLY	0	0.020	0.013	27.251	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	218	ALA	0	-0.027	-0.015	28.877	0.002	0.002	0.000	0.000	0.000	0.000
83	A	219	GLY	0	0.025	0.010	32.291	0.001	0.001	0.000	0.000	0.000	0.000
84	A	220	ILE	0	-0.082	-0.043	34.109	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	221	HIS	1	0.796	0.897	37.463	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	222	LEU	0	-0.025	-0.025	40.666	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	223	ASN	0	0.025	-0.001	44.333	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	224	ASP	-1	-0.843	-0.915	44.597	0.099	0.099	0.000	0.000	0.000	0.000
89	A	225	GLN	0	-0.035	-0.022	46.680	0.002	0.002	0.000	0.000	0.000	0.000
90	A	226	LEU	0	-0.018	0.002	49.099	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	227	GLY	0	0.029	0.029	52.111	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	228	TYR	0	-0.017	-0.014	55.731	0.000	0.000	0.000	0.000	0.000	0.000
93	A	229	ARG	1	0.949	0.986	58.542	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	230	GLN	0	0.010	-0.002	61.651	0.002	0.002	0.000	0.000	0.000	0.000
95	A	231	PHE	0	-0.007	-0.010	62.250	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	232	GLY	0	0.020	0.007	67.401	0.001	0.001	0.000	0.000	0.000	0.000
97	A	233	ALA	0	-0.023	-0.009	70.859	0.000	0.000	0.000	0.000	0.000	0.000
98	A	234	SER	0	-0.029	-0.022	73.018	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	235	TYR	0	0.026	0.028	73.333	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	236	THR	0	0.020	0.005	77.612	0.001	0.001	0.000	0.000	0.000	0.000
101	A	237	THR	0	0.003	-0.008	75.434	0.000	0.000	0.000	0.000	0.000	0.000
102	A	238	LEU	0	-0.028	-0.005	78.865	0.000	0.000	0.000	0.000	0.000	0.000
103	A	239	ASP	-1	-0.778	-0.885	77.538	0.039	0.039	0.000	0.000	0.000	0.000
104	A	240	ALA	0	0.029	0.026	74.429	0.000	0.000	0.000	0.000	0.000	0.000
105	A	241	TYR	0	0.040	0.013	67.544	0.001	0.001	0.000	0.000	0.000	0.000
106	A	242	PHE	0	-0.034	-0.024	71.429	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	243	ARG	1	0.845	0.925	68.597	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	244	GLU	-1	-0.687	-0.809	63.362	0.052	0.052	0.000	0.000	0.000	0.000
109	A	245	TRP	0	-0.045	-0.029	61.608	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	246	SER	0	0.024	0.011	58.663	0.002	0.002	0.000	0.000	0.000	0.000
111	A	247	THR	0	-0.020	-0.015	54.254	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	248	ASP	-1	-0.814	-0.907	52.124	0.068	0.068	0.000	0.000	0.000	0.000
113	A	249	ALA	0	-0.025	-0.015	49.775	0.001	0.001	0.000	0.000	0.000	0.000
114	A	250	ILE	0	-0.028	-0.007	47.289	0.002	0.002	0.000	0.000	0.000	0.000
115	A	251	ALA	0	0.020	0.001	43.011	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	252	GLN	0	-0.014	-0.002	45.100	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	253	ASP	-1	-0.779	-0.876	42.292	0.114	0.114	0.000	0.000	0.000	0.000
118	A	254	TYR	0	0.008	-0.003	37.928	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	255	ARG	1	0.890	0.939	37.762	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	256	PHE	0	0.008	0.005	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	257	VAL	0	-0.043	-0.024	34.471	0.002	0.002	0.000	0.000	0.000	0.000
122	A	258	PHE	0	0.034	0.018	28.256	0.003	0.003	0.000	0.000	0.000	0.000
123	A	259	ASN	0	-0.005	-0.007	31.169	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	260	ALA	0	0.044	0.033	28.873	0.005	0.005	0.000	0.000	0.000	0.000
125	A	261	SER	0	-0.003	0.001	30.088	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	262	ASN	0	0.014	-0.002	29.319	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	263	ASN	0	0.015	-0.010	31.058	0.008	0.008	0.000	0.000	0.000	0.000
128	A	264	LYS	1	0.799	0.915	26.931	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	265	ALA	0	-0.023	-0.001	25.915	0.012	0.012	0.000	0.000	0.000	0.000
130	A	266	GLN	0	0.002	-0.005	26.903	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	267	ILE	0	-0.025	-0.006	26.823	0.025	0.025	0.000	0.000	0.000	0.000
132	A	268	LEU	0	-0.062	-0.020	22.768	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	269	LYS	1	0.953	0.965	21.779	-0.437	-0.437	0.000	0.000	0.000	0.000
134	A	270	THR	0	-0.012	-0.009	26.563	0.002	0.002	0.000	0.000	0.000	0.000
135	A	271	PHE	0	-0.005	0.009	26.881	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	272	PRO	0	0.131	0.044	28.722	0.002	0.002	0.000	0.000	0.000	0.000
137	A	273	VAL	0	-0.022	0.001	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	274	ASP	-1	-0.885	-0.937	31.721	0.157	0.157	0.000	0.000	0.000	0.000
139	A	275	ASN	0	-0.013	0.003	35.446	0.002	0.002	0.000	0.000	0.000	0.000
140	A	276	ILE	0	0.003	0.007	38.583	0.003	0.003	0.000	0.000	0.000	0.000
141	A	277	ASN	0	-0.011	0.002	40.103	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	278	GLU	-1	-0.821	-0.937	42.306	0.135	0.135	0.000	0.000	0.000	0.000
143	A	279	LYS	1	0.854	0.938	41.485	-0.146	-0.146	0.000	0.000	0.000	0.000
144	A	280	PHE	0	0.004	-0.002	46.349	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	281	GLU	-1	-0.855	-0.914	50.028	0.092	0.092	0.000	0.000	0.000	0.000
146	A	282	ARG	1	0.833	0.907	52.361	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	283	LYS	1	0.878	0.931	55.367	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	284	GLU	-1	-0.844	-0.914	58.818	0.070	0.070	0.000	0.000	0.000	0.000
149	A	285	VAL	0	-0.003	0.006	62.155	0.000	0.000	0.000	0.000	0.000	0.000
150	A	286	SER	0	0.016	-0.008	65.026	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	287	GLY	0	0.016	0.019	68.736	0.001	0.001	0.000	0.000	0.000	0.000
152	A	288	PHE	0	-0.011	-0.006	71.627	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	289	GLU	-1	-0.856	-0.907	75.320	0.044	0.044	0.000	0.000	0.000	0.000
154	A	290	LEU	0	0.016	0.007	77.793	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	291	GLY	0	0.016	0.014	81.339	0.000	0.000	0.000	0.000	0.000	0.000
156	A	292	VAL	0	-0.021	-0.014	83.704	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	293	THR	0	-0.055	-0.042	87.052	0.001	0.001	0.000	0.000	0.000	0.000
158	A	294	GLY	0	0.015	0.012	89.217	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	295	GLY	0	-0.030	-0.017	92.517	0.000	0.000	0.000	0.000	0.000	0.000
160	A	296	VAL	0	0.006	-0.017	94.700	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	297	GLU	-1	-0.850	-0.889	97.763	0.027	0.027	0.000	0.000	0.000	0.000
162	A	298	VAL	0	0.008	-0.004	99.616	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	299	SER	0	-0.021	-0.029	102.579	0.000	0.000	0.000	0.000	0.000	0.000
164	A	300	GLY	0	-0.013	-0.014	104.797	0.000	0.000	0.000	0.000	0.000	0.000
165	A	301	ASP	-1	-0.902	-0.947	106.348	0.024	0.024	0.000	0.000	0.000	0.000
166	A	302	GLY	0	0.061	0.038	107.044	0.000	0.000	0.000	0.000	0.000	0.000
167	A	303	PRO	0	-0.062	-0.021	104.346	0.001	0.001	0.000	0.000	0.000	0.000
168	A	304	LYS	1	0.824	0.908	100.573	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	305	ALA	0	-0.006	-0.016	98.909	0.000	0.000	0.000	0.000	0.000	0.000
170	A	306	LYS	1	0.870	0.941	91.007	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	307	LEU	0	0.016	0.011	92.303	0.000	0.000	0.000	0.000	0.000	0.000
172	A	308	GLU	-1	-0.835	-0.895	87.794	0.035	0.035	0.000	0.000	0.000	0.000
173	A	309	ALA	0	0.016	-0.002	87.878	0.000	0.000	0.000	0.000	0.000	0.000
174	A	310	ARG	1	0.857	0.934	82.076	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	311	ALA	0	0.022	-0.007	81.637	0.000	0.000	0.000	0.000	0.000	0.000
176	A	312	SER	0	-0.036	-0.002	77.465	0.000	0.000	0.000	0.000	0.000	0.000
177	A	313	TYR	0	-0.019	-0.035	71.259	0.000	0.000	0.000	0.000	0.000	0.000
178	A	314	THR	0	-0.031	-0.013	70.217	0.000	0.000	0.000	0.000	0.000	0.000
179	A	315	GLN	0	0.047	0.016	68.102	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	316	SER	0	-0.027	0.002	65.402	0.000	0.000	0.000	0.000	0.000	0.000
181	A	317	ARG	1	0.986	0.985	58.829	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	318	TRP	0	-0.013	-0.006	58.558	0.001	0.001	0.000	0.000	0.000	0.000
183	A	319	LEU	0	-0.045	-0.030	53.978	0.000	0.000	0.000	0.000	0.000	0.000
184	A	320	THR	0	0.000	0.010	51.845	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	321	TYR	0	-0.021	-0.019	49.361	0.001	0.001	0.000	0.000	0.000	0.000
186	A	322	ASN	0	0.002	0.011	45.217	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	323	THR	0	-0.049	-0.030	46.375	0.000	0.000	0.000	0.000	0.000	0.000
188	A	324	GLN	0	0.022	0.003	39.154	0.002	0.002	0.000	0.000	0.000	0.000
189	A	325	ASP	-1	-0.754	-0.837	43.442	0.113	0.113	0.000	0.000	0.000	0.000
190	A	326	TYR	0	-0.012	-0.026	40.793	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	327	ARG	1	0.848	0.911	41.231	-0.113	-0.113	0.000	0.000	0.000	0.000
192	A	328	ILE	0	-0.020	-0.016	34.695	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	329	GLU	-1	-0.811	-0.873	38.531	0.120	0.120	0.000	0.000	0.000	0.000
194	A	330	ARG	1	0.865	0.924	31.697	-0.195	-0.195	0.000	0.000	0.000	0.000
195	A	331	ASN	0	-0.056	-0.038	37.160	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	332	ALA	0	0.036	0.009	36.080	0.006	0.006	0.000	0.000	0.000	0.000
197	A	333	LYS	1	0.963	0.998	37.021	-0.130	-0.130	0.000	0.000	0.000	0.000
198	A	334	ASN	0	0.043	0.010	35.883	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	335	ALA	0	0.031	0.018	32.426	0.008	0.008	0.000	0.000	0.000	0.000
200	A	336	GLN	0	0.051	0.029	31.297	0.015	0.015	0.000	0.000	0.000	0.000
201	A	337	ALA	0	-0.008	0.005	31.833	0.005	0.005	0.000	0.000	0.000	0.000
202	A	338	VAL	0	-0.014	-0.001	30.921	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	339	SER	0	-0.009	-0.012	33.677	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	340	PHE	0	0.008	0.012	30.567	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	341	THR	0	-0.001	-0.002	35.728	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	342	TRP	0	0.028	0.024	32.444	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	343	ASN	0	-0.017	-0.036	39.451	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	344	ARG	1	0.821	0.923	43.201	-0.104	-0.104	0.000	0.000	0.000	0.000
209	A	345	GLN	0	0.014	0.002	45.580	0.002	0.002	0.000	0.000	0.000	0.000
210	A	346	GLN	0	-0.002	0.019	47.499	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	347	TYR	0	-0.001	-0.025	49.021	0.001	0.001	0.000	0.000	0.000	0.000
212	A	348	ALA	0	0.050	0.046	49.479	0.001	0.001	0.000	0.000	0.000	0.000
213	A	349	THR	0	0.024	0.011	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	350	ALA	0	0.073	0.045	54.298	0.001	0.001	0.000	0.000	0.000	0.000
215	A	351	GLU	-1	-0.845	-0.931	56.552	0.061	0.061	0.000	0.000	0.000	0.000
216	A	352	SER	0	-0.079	-0.043	54.429	0.001	0.001	0.000	0.000	0.000	0.000
217	A	353	LEU	0	0.032	0.013	52.317	0.001	0.001	0.000	0.000	0.000	0.000
218	A	354	LEU	0	-0.014	0.013	56.403	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	355	ASN	0	-0.031	-0.019	59.782	0.000	0.000	0.000	0.000	0.000	0.000
220	A	356	ARG	1	0.886	0.941	61.475	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	357	SER	0	0.038	0.020	64.873	0.000	0.000	0.000	0.000	0.000	0.000
222	A	358	THR	0	0.006	-0.018	67.084	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	359	ASP	-1	-0.787	-0.863	69.820	0.050	0.050	0.000	0.000	0.000	0.000
224	A	360	ALA	0	0.064	0.048	72.772	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	361	LEU	0	0.011	-0.009	74.864	0.001	0.001	0.000	0.000	0.000	0.000
226	A	362	TRP	0	0.015	0.010	76.010	0.000	0.000	0.000	0.000	0.000	0.000
227	A	363	VAL	0	-0.049	-0.008	70.484	0.000	0.000	0.000	0.000	0.000	0.000
228	A	364	ASN	0	-0.008	-0.010	68.953	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	365	THR	0	-0.009	-0.014	66.308	0.000	0.000	0.000	0.000	0.000	0.000
230	A	366	TYR	0	0.032	0.018	57.395	0.000	0.000	0.000	0.000	0.000	0.000
231	A	367	PRO	0	-0.020	0.002	62.902	0.001	0.001	0.000	0.000	0.000	0.000
232	A	368	VAL	0	0.020	0.009	56.891	0.001	0.001	0.000	0.000	0.000	0.000
233	A	369	ASP	-1	-0.841	-0.908	56.460	0.076	0.076	0.000	0.000	0.000	0.000
234	A	370	VAL	0	0.029	-0.003	53.094	0.003	0.003	0.000	0.000	0.000	0.000
235	A	371	ASN	0	-0.040	-0.027	52.419	0.004	0.004	0.000	0.000	0.000	0.000
236	A	372	ARG	1	0.770	0.890	50.998	-0.072	-0.072	0.000	0.000	0.000	0.000
237	A	373	ILE	0	-0.028	-0.004	48.536	0.004	0.004	0.000	0.000	0.000	0.000
238	A	374	SER	0	0.015	-0.012	44.725	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	375	PRO	0	0.096	0.032	42.896	0.000	0.000	0.000	0.000	0.000	0.000
240	A	376	LEU	0	0.010	0.016	38.253	0.002	0.002	0.000	0.000	0.000	0.000
241	A	377	SER	0	-0.021	-0.013	41.567	0.003	0.003	0.000	0.000	0.000	0.000
242	A	378	TYR	0	-0.007	-0.008	43.686	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	379	ALA	0	0.029	0.045	42.684	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	380	SER	0	-0.009	0.004	36.712	0.003	0.003	0.000	0.000	0.000	0.000
245	A	381	PHE	0	0.021	0.018	35.499	0.001	0.001	0.000	0.000	0.000	0.000
246	A	382	VAL	0	0.040	0.013	30.851	0.000	0.000	0.000	0.000	0.000	0.000
247	A	383	PRO	0	-0.056	-0.004	31.307	0.002	0.002	0.000	0.000	0.000	0.000
248	A	384	LYS	1	0.839	0.907	27.351	-0.286	-0.286	0.000	0.000	0.000	0.000
249	A	385	MET	0	-0.072	-0.025	27.902	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	386	ASP	-1	-0.882	-0.941	22.699	0.444	0.444	0.000	0.000	0.000	0.000
251	A	387	VAL	0	-0.053	-0.027	25.198	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	388	ILE	0	-0.009	-0.004	21.112	0.027	0.027	0.000	0.000	0.000	0.000
253	A	389	TYR	0	0.017	-0.002	23.289	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	390	LYS	1	0.906	0.949	22.365	-0.164	-0.164	0.000	0.000	0.000	0.000
255	A	391	ALA	0	0.048	0.026	22.301	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	392	SER	0	-0.018	-0.009	22.640	0.017	0.017	0.000	0.000	0.000	0.000
257	A	393	ALA	0	0.047	0.010	20.690	0.004	0.004	0.000	0.000	0.000	0.000
258	A	394	THR	0	-0.007	-0.012	20.897	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	395	GLU	-1	-0.909	-0.918	23.410	0.074	0.074	0.000	0.000	0.000	0.000
260	A	396	THR	0	0.007	-0.019	23.076	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	397	GLY	0	0.009	0.018	25.023	0.009	0.009	0.000	0.000	0.000	0.000
262	A	398	SER	0	0.009	-0.027	24.486	0.004	0.004	0.000	0.000	0.000	0.000
263	A	399	THR	0	-0.076	-0.032	25.423	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	400	ASP	-1	-0.770	-0.845	25.908	0.114	0.114	0.000	0.000	0.000	0.000
265	A	401	PHE	0	-0.023	-0.018	23.982	0.005	0.005	0.000	0.000	0.000	0.000
266	A	402	ILE	0	0.005	-0.009	27.883	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	403	ILE	0	-0.008	-0.003	26.504	0.005	0.005	0.000	0.000	0.000	0.000
268	A	404	ASP	-1	-0.812	-0.885	31.188	0.117	0.117	0.000	0.000	0.000	0.000
269	A	405	SER	0	0.018	0.013	32.748	0.009	0.009	0.000	0.000	0.000	0.000
270	A	406	SER	0	-0.002	0.004	35.105	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	407	VAL	0	0.031	0.021	38.728	0.006	0.006	0.000	0.000	0.000	0.000
272	A	408	ASN	0	-0.076	-0.052	41.273	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	409	ILE	0	0.029	0.014	44.758	0.000	0.000	0.000	0.000	0.000	0.000
274	A	410	ARG	1	0.821	0.881	47.075	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	411	PRO	0	0.015	0.031	50.240	0.002	0.002	0.000	0.000	0.000	0.000
276	A	412	ILE	0	0.003	0.000	52.050	0.000	0.000	0.000	0.000	0.000	0.000
277	A	413	TYR	0	-0.015	-0.019	55.502	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	414	ASN	0	0.005	-0.003	59.014	0.002	0.002	0.000	0.000	0.000	0.000
279	A	415	GLY	0	0.036	0.021	61.786	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	416	ALA	0	-0.049	-0.025	65.562	0.001	0.001	0.000	0.000	0.000	0.000
281	A	417	TYR	0	-0.070	-0.062	68.781	0.000	0.000	0.000	0.000	0.000	0.000
282	A	418	LYS	1	0.859	0.928	71.745	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	419	HIS	0	0.003	0.003	72.469	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	420	TYR	0	-0.035	-0.035	77.260	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	421	TYR	0	-0.020	-0.016	78.795	0.000	0.000	0.000	0.000	0.000	0.000
286	A	422	VAL	0	-0.003	-0.014	83.109	0.000	0.000	0.000	0.000	0.000	0.000
287	A	423	VAL	0	-0.024	-0.011	85.416	0.000	0.000	0.000	0.000	0.000	0.000
288	A	424	GLY	0	0.022	0.017	83.424	0.000	0.000	0.000	0.000	0.000	0.000
289	A	425	ALA	0	0.009	0.009	80.131	0.000	0.000	0.000	0.000	0.000	0.000
290	A	426	HIS	0	-0.008	0.018	74.007	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	427	GLN	0	0.005	0.007	71.014	0.000	0.000	0.000	0.000	0.000	0.000
292	A	428	SER	0	-0.019	-0.007	70.142	0.001	0.001	0.000	0.000	0.000	0.000
293	A	429	TYR	0	-0.056	-0.062	65.160	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	430	HIS	1	0.886	0.940	64.131	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	431	GLY	0	0.040	0.021	60.194	0.000	0.000	0.000	0.000	0.000	0.000
296	A	432	PHE	0	-0.053	-0.019	60.420	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	433	GLU	-1	-0.708	-0.841	53.991	0.078	0.078	0.000	0.000	0.000	0.000
298	A	434	ASP	-1	-0.933	-0.958	56.051	0.060	0.060	0.000	0.000	0.000	0.000
299	A	435	THR	0	0.000	0.007	55.453	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	436	PRO	0	-0.024	-0.025	55.011	0.002	0.002	0.000	0.000	0.000	0.000
301	A	437	ARG	1	0.819	0.900	49.517	-0.077	-0.077	0.000	0.000	0.000	0.000
302	A	438	ARG	1	0.871	0.925	47.933	-0.068	-0.068	0.000	0.000	0.000	0.000
303	A	439	ARG	1	0.786	0.876	41.354	-0.105	-0.105	0.000	0.000	0.000	0.000
304	A	440	ILE	0	0.002	0.023	41.586	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	441	THR	0	0.017	-0.021	38.249	0.008	0.008	0.000	0.000	0.000	0.000
306	A	442	LYS	1	0.825	0.924	34.726	-0.103	-0.103	0.000	0.000	0.000	0.000
307	A	443	SER	0	-0.028	-0.038	34.165	0.007	0.007	0.000	0.000	0.000	0.000
308	A	444	ALA	0	-0.013	-0.003	29.350	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	445	SER	0	0.012	0.008	28.828	0.003	0.003	0.000	0.000	0.000	0.000
310	A	446	PHE	0	0.042	0.038	22.028	0.003	0.003	0.000	0.000	0.000	0.000
311	A	447	THR	0	0.010	-0.029	24.498	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	448	VAL	0	-0.039	-0.012	19.908	0.015	0.015	0.000	0.000	0.000	0.000
313	A	449	ASP	-1	-0.802	-0.889	20.788	0.060	0.060	0.000	0.000	0.000	0.000
314	A	450	TRP	0	-0.019	-0.029	19.793	0.025	0.025	0.000	0.000	0.000	0.000
315	A	451	ASP	-1	-0.813	-0.898	19.701	0.028	0.028	0.000	0.000	0.000	0.000
316	A	452	HIS	0	0.021	0.032	13.516	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	453	PRO	0	0.114	0.043	12.568	0.040	0.040	0.000	0.000	0.000	0.000
318	A	454	VAL	0	-0.001	0.026	10.706	0.016	0.016	0.000	0.000	0.000	0.000
319	A	455	PHE	0	-0.060	-0.033	12.105	0.115	0.115	0.000	0.000	0.000	0.000
320	A	456	THR	0	-0.026	-0.027	11.816	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	457	GLY	0	0.014	0.002	10.429	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	458	GLY	0	-0.026	-0.008	8.361	0.124	0.124	0.000	0.000	0.000	0.000
323	A	459	ARG	1	0.862	0.921	2.186	-4.532	-4.589	4.779	-2.253	-2.468	0.001
324	A	460	PRO	0	0.008	-0.006	6.111	-0.549	-0.549	0.000	0.000	0.000	0.000
325	A	461	VAL	0	0.023	0.017	6.606	-0.358	-0.358	0.000	0.000	0.000	0.000
326	A	462	ASN	0	0.030	0.027	8.803	0.161	0.161	0.000	0.000	0.000	0.000
327	A	463	LEU	0	0.021	0.025	12.172	-0.128	-0.128	0.000	0.000	0.000	0.000
328	A	464	GLN	0	0.002	-0.024	14.210	0.160	0.160	0.000	0.000	0.000	0.000
329	A	465	LEU	0	-0.004	-0.003	16.592	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	466	ALA	0	0.016	0.000	18.325	0.026	0.026	0.000	0.000	0.000	0.000
331	A	467	SER	0	-0.050	-0.046	20.186	0.026	0.026	0.000	0.000	0.000	0.000
332	A	468	PHE	0	-0.023	-0.005	22.454	0.024	0.024	0.000	0.000	0.000	0.000
333	A	469	ASN	0	-0.015	-0.011	21.471	-0.045	-0.045	0.000	0.000	0.000	0.000
334	A	470	ASN	0	0.010	-0.010	18.918	-0.044	-0.044	0.000	0.000	0.000	0.000
335	A	471	ARG	1	0.967	0.988	19.884	0.337	0.337	0.000	0.000	0.000	0.000
336	A	472	CYS	0	-0.053	-0.002	15.818	-0.067	-0.067	0.000	0.000	0.000	0.000
337	A	473	ILE	0	0.024	0.021	18.145	0.054	0.054	0.000	0.000	0.000	0.000
338	A	474	GLN	0	-0.006	0.004	18.015	-0.050	-0.050	0.000	0.000	0.000	0.000
339	A	475	VAL	0	-0.026	0.008	19.237	0.020	0.020	0.000	0.000	0.000	0.000
340	A	476	ASP	-1	-0.800	-0.892	21.817	-0.156	-0.156	0.000	0.000	0.000	0.000
341	A	477	ALA	0	-0.017	-0.020	24.264	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	478	GLN	0	-0.066	-0.037	26.099	0.019	0.019	0.000	0.000	0.000	0.000
343	A	479	GLY	0	0.007	-0.004	24.237	0.001	0.001	0.000	0.000	0.000	0.000
344	A	480	ARG	1	0.846	0.925	25.155	0.152	0.152	0.000	0.000	0.000	0.000
345	A	481	LEU	0	0.015	0.006	21.477	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	482	THR	0	-0.022	-0.012	23.739	0.020	0.020	0.000	0.000	0.000	0.000
347	A	483	ALA	0	0.032	0.020	22.681	-0.031	-0.031	0.000	0.000	0.000	0.000
348	A	484	ASN	0	-0.010	0.001	21.495	0.023	0.023	0.000	0.000	0.000	0.000
349	A	485	MET	0	-0.019	-0.010	20.795	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	487	ASP	-1	-0.801	-0.909	16.438	-0.273	-0.273	0.000	0.000	0.000	0.000
351	A	488	SER	0	-0.033	-0.016	10.937	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	489	GLN	0	-0.046	-0.039	11.514	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	490	GLN	0	0.011	0.031	13.835	0.072	0.072	0.000	0.000	0.000	0.000
354	A	491	SER	0	0.043	0.003	14.114	-0.050	-0.050	0.000	0.000	0.000	0.000
355	A	492	ALA	0	-0.035	-0.013	15.199	-0.038	-0.038	0.000	0.000	0.000	0.000
356	A	493	GLN	0	-0.016	-0.026	15.283	-0.050	-0.050	0.000	0.000	0.000	0.000
357	A	494	SER	0	-0.055	-0.009	11.364	-0.136	-0.136	0.000	0.000	0.000	0.000
358	A	495	PHE	0	-0.011	-0.018	11.745	0.127	0.127	0.000	0.000	0.000	0.000
359	A	496	ILE	0	-0.017	-0.003	9.866	-0.215	-0.215	0.000	0.000	0.000	0.000
360	A	497	TYR	0	-0.052	-0.034	9.548	0.100	0.100	0.000	0.000	0.000	0.000
361	A	498	ASP	-1	-0.782	-0.886	10.410	-0.461	-0.461	0.000	0.000	0.000	0.000
362	A	499	GLN	0	0.014	-0.013	12.487	-0.087	-0.087	0.000	0.000	0.000	0.000
363	A	500	LEU	0	-0.077	-0.028	14.369	0.025	0.025	0.000	0.000	0.000	0.000
364	A	501	GLY	0	0.054	0.041	14.642	0.017	0.017	0.000	0.000	0.000	0.000
365	A	502	ARG	1	0.833	0.910	15.682	0.273	0.273	0.000	0.000	0.000	0.000
366	A	503	TYR	0	0.029	0.017	11.617	-0.031	-0.031	0.000	0.000	0.000	0.000
367	A	504	VAL	0	-0.010	-0.011	14.568	0.078	0.078	0.000	0.000	0.000	0.000
368	A	505	SER	0	0.020	0.021	14.747	-0.052	-0.052	0.000	0.000	0.000	0.000
369	A	506	ALA	0	0.000	-0.022	12.456	0.047	0.047	0.000	0.000	0.000	0.000
370	A	507	SER	0	0.020	0.012	14.433	0.054	0.054	0.000	0.000	0.000	0.000
371	A	508	ASN	0	0.019	-0.007	17.452	0.064	0.064	0.000	0.000	0.000	0.000
372	A	509	THR	0	0.021	0.017	15.960	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	510	LYS	1	0.918	0.965	18.685	0.067	0.067	0.000	0.000	0.000	0.000
374	A	511	LEU	0	-0.010	0.003	20.942	0.006	0.006	0.000	0.000	0.000	0.000
375	A	512	CYS	0	-0.065	-0.016	19.286	-0.041	-0.041	0.000	0.000	0.000	0.000
376	A	513	LEU	0	0.058	0.037	18.415	0.028	0.028	0.000	0.000	0.000	0.000
377	A	514	ASP	-1	-0.739	-0.858	20.601	-0.242	-0.242	0.000	0.000	0.000	0.000
378	A	515	GLY	0	0.054	0.005	23.689	0.006	0.006	0.000	0.000	0.000	0.000
379	A	516	ALA	0	-0.065	-0.021	25.311	0.012	0.012	0.000	0.000	0.000	0.000
380	A	517	ALA	0	-0.032	-0.020	27.302	0.016	0.016	0.000	0.000	0.000	0.000
381	A	518	LEU	0	-0.022	0.004	23.451	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	519	ASP	-1	-0.833	-0.919	26.486	-0.198	-0.198	0.000	0.000	0.000	0.000
383	A	520	ALA	0	-0.024	-0.028	25.838	0.004	0.004	0.000	0.000	0.000	0.000
384	A	521	LEU	0	-0.059	-0.010	19.831	-0.010	-0.010	0.000	0.000	0.000	0.000
385	A	522	GLN	0	-0.005	0.006	23.884	0.041	0.041	0.000	0.000	0.000	0.000
386	A	523	PRO	0	0.029	-0.001	23.977	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	525	ASN	0	-0.033	-0.022	23.170	0.027	0.027	0.000	0.000	0.000	0.000
388	A	526	GLN	0	0.023	-0.003	22.617	-0.037	-0.037	0.000	0.000	0.000	0.000
389	A	527	ASN	0	-0.014	0.009	25.002	0.010	0.010	0.000	0.000	0.000	0.000
390	A	528	LEU	0	0.020	-0.003	23.917	-0.021	-0.021	0.000	0.000	0.000	0.000
391	A	529	THR	0	0.009	-0.014	23.698	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	530	GLN	0	-0.062	-0.026	21.260	-0.023	-0.023	0.000	0.000	0.000	0.000
393	A	531	ARG	1	0.867	0.948	19.021	0.215	0.215	0.000	0.000	0.000	0.000
394	A	532	TRP	0	0.024	0.003	16.858	0.021	0.021	0.000	0.000	0.000	0.000
395	A	533	GLU	-1	-0.825	-0.891	16.552	-0.531	-0.531	0.000	0.000	0.000	0.000
396	A	534	TRP	0	0.002	0.018	12.854	0.036	0.036	0.000	0.000	0.000	0.000
397	A	535	ARG	1	0.886	0.954	16.724	0.416	0.416	0.000	0.000	0.000	0.000
398	A	536	LYS	1	0.835	0.891	16.398	0.525	0.525	0.000	0.000	0.000	0.000
399	A	537	GLY	0	0.015	0.008	16.732	0.054	0.054	0.000	0.000	0.000	0.000
400	A	538	THR	0	-0.038	-0.012	18.059	0.056	0.056	0.000	0.000	0.000	0.000
401	A	539	ASP	-1	-0.797	-0.882	16.788	-0.786	-0.786	0.000	0.000	0.000	0.000
402	A	540	GLU	-1	-0.780	-0.869	18.359	-0.383	-0.383	0.000	0.000	0.000	0.000
403	A	541	LEU	0	-0.037	-0.005	16.035	-0.024	-0.024	0.000	0.000	0.000	0.000
404	A	542	THR	0	-0.048	-0.034	18.868	0.063	0.063	0.000	0.000	0.000	0.000
405	A	543	ASN	0	0.014	-0.020	20.346	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	544	VAL	0	-0.012	-0.018	20.439	0.024	0.024	0.000	0.000	0.000	0.000
407	A	545	TYR	0	-0.059	-0.020	23.185	0.025	0.025	0.000	0.000	0.000	0.000
408	A	546	SER	0	-0.007	-0.036	26.657	0.007	0.007	0.000	0.000	0.000	0.000
409	A	547	GLY	0	-0.018	0.003	25.433	0.012	0.012	0.000	0.000	0.000	0.000
410	A	548	GLU	-1	-0.927	-0.933	25.909	-0.251	-0.251	0.000	0.000	0.000	0.000
411	A	549	SER	0	-0.035	-0.052	23.458	-0.027	-0.027	0.000	0.000	0.000	0.000
412	A	550	LEU	0	-0.034	-0.013	19.475	0.028	0.028	0.000	0.000	0.000	0.000
413	A	551	GLY	0	-0.007	-0.013	22.768	-0.025	-0.025	0.000	0.000	0.000	0.000
414	A	552	HIS	0	-0.020	0.011	22.319	0.015	0.015	0.000	0.000	0.000	0.000
415	A	553	ASP	-1	-0.764	-0.858	25.846	-0.223	-0.223	0.000	0.000	0.000	0.000
416	A	554	LYS	1	0.768	0.859	27.732	0.246	0.246	0.000	0.000	0.000	0.000
417	A	555	GLN	0	-0.053	-0.016	28.807	0.005	0.005	0.000	0.000	0.000	0.000
418	A	556	THR	0	-0.041	-0.049	29.870	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	557	GLY	0	-0.042	-0.023	25.870	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	558	GLU	-1	-0.972	-0.974	25.644	-0.223	-0.223	0.000	0.000	0.000	0.000
421	A	559	LEU	0	-0.019	-0.021	22.508	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	560	GLY	0	0.039	0.012	26.232	0.025	0.025	0.000	0.000	0.000	0.000
423	A	561	LEU	0	-0.027	-0.011	24.581	-0.033	-0.033	0.000	0.000	0.000	0.000
424	A	562	TYR	0	0.022	0.012	27.275	0.028	0.028	0.000	0.000	0.000	0.000
425	A	563	ALA	0	0.032	0.019	28.035	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	564	SER	0	0.002	-0.007	29.284	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	565	SER	0	0.000	0.010	28.156	0.000	0.000	0.000	0.000	0.000	0.000
428	A	566	ASN	0	0.011	0.001	29.961	0.017	0.017	0.000	0.000	0.000	0.000
429	A	567	ASP	-1	-0.831	-0.931	31.721	-0.206	-0.206	0.000	0.000	0.000	0.000
430	A	568	ALA	0	-0.005	0.008	32.755	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	569	VAL	0	0.006	0.032	27.991	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	570	SER	0	-0.038	-0.026	24.075	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	571	LEU	0	0.034	0.010	24.117	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	572	ARG	1	0.780	0.894	18.631	0.533	0.533	0.000	0.000	0.000	0.000
435	A	573	THR	0	0.018	0.007	16.321	0.026	0.026	0.000	0.000	0.000	0.000
436	A	574	ILE	0	0.020	0.004	13.132	-0.051	-0.051	0.000	0.000	0.000	0.000
437	A	575	THR	0	-0.035	-0.026	9.947	-0.021	-0.021	0.000	0.000	0.000	0.000
438	A	576	ALA	0	0.014	0.006	7.635	-0.190	-0.190	0.000	0.000	0.000	0.000
439	A	577	TYR	0	-0.014	-0.013	2.969	-4.399	-1.563	1.437	-1.316	-2.957	-0.015
440	A	578	THR	0	-0.024	-0.018	5.818	0.229	0.229	0.000	0.000	0.000	0.000
441	A	579	ASP	-1	-0.899	-0.941	7.005	-0.019	-0.019	0.000	0.000	0.000	0.000
442	A	580	VAL	0	-0.008	-0.007	8.983	0.089	0.089	0.000	0.000	0.000	0.000
443	A	581	PHE	0	-0.061	-0.047	6.239	0.143	0.143	0.000	0.000	0.000	0.000
444	A	582	ASN	0	0.030	0.023	11.330	0.151	0.151	0.000	0.000	0.000	0.000
445	A	583	ALA	0	-0.017	-0.003	13.962	-0.013	-0.013	0.000	0.000	0.000	0.000
446	A	584	GLN	0	0.004	0.017	17.208	-0.009	-0.009	0.000	0.000	0.000	0.000
447	A	585	GLU	-1	-0.941	-0.975	20.521	0.145	0.145	0.000	0.000	0.000	0.000
448	A	586	SER	0	-0.065	-0.051	23.264	-0.019	-0.019	0.000	0.000	0.000	0.000
449	A	587	SER	0	-0.015	-0.033	26.252	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	588	PRO	0	0.014	0.013	29.891	0.010	0.010	0.000	0.000	0.000	0.000
451	A	589	ILE	0	-0.018	-0.007	32.397	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	590	LEU	0	-0.062	-0.022	35.013	0.002	0.002	0.000	0.000	0.000	0.000
453	A	591	GLY	0	0.033	0.010	38.368	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	592	TYR	0	-0.029	-0.026	39.723	0.007	0.007	0.000	0.000	0.000	0.000
455	A	593	THR	0	-0.018	-0.018	35.004	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	594	GLN	0	-0.019	-0.007	38.311	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	595	GLY	0	0.021	0.001	41.369	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	596	LYS	1	0.819	0.919	40.058	-0.041	-0.041	0.000	0.000	0.000	0.000
459	A	597	MET	0	0.000	-0.001	32.226	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	598	ASN	0	-0.044	-0.021	37.128	0.000	0.000	0.000	0.000	0.000	0.000
461	A	599	GLN	0	0.062	0.019	30.956	0.005	0.005	0.000	0.000	0.000	0.000
462	A	600	GLN	0	-0.021	-0.012	35.651	-0.006	-0.006	0.000	0.000	0.000	0.000
463	A	601	ARG	1	0.937	0.960	28.923	0.007	0.007	0.000	0.000	0.000	0.000
464	A	602	VAL	0	-0.001	0.009	34.998	0.000	0.000	0.000	0.000	0.000	0.000
465	A	603	GLY	0	0.037	0.026	36.084	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	604	GLN	0	-0.006	-0.027	36.611	0.002	0.002	0.000	0.000	0.000	0.000
467	A	605	ASP	-1	-0.857	-0.933	38.728	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	606	ASN	0	-0.045	-0.025	37.688	0.002	0.002	0.000	0.000	0.000	0.000
469	A	607	ARG	1	0.934	0.985	40.025	0.004	0.004	0.000	0.000	0.000	0.000
470	A	608	LEU	0	-0.019	-0.002	40.547	0.001	0.001	0.000	0.000	0.000	0.000
471	A	609	TYR	0	-0.034	-0.022	42.998	0.000	0.000	0.000	0.000	0.000	0.000
472	A	610	VAL	0	0.013	-0.017	45.502	0.003	0.003	0.000	0.000	0.000	0.000
473	A	611	ARG	1	0.845	0.945	47.931	-0.024	-0.024	0.000	0.000	0.000	0.000
474	A	612	ALA	0	-0.012	-0.007	49.890	0.003	0.003	0.000	0.000	0.000	0.000
475	A	613	GLY	0	0.043	0.032	51.794	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	614	ALA	0	-0.063	-0.024	54.699	0.000	0.000	0.000	0.000	0.000	0.000
477	A	615	ALA	0	0.008	0.004	50.422	0.002	0.002	0.000	0.000	0.000	0.000
478	A	616	ILE	0	-0.014	0.001	45.542	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	617	ASP	-1	-0.850	-0.951	48.440	0.032	0.032	0.000	0.000	0.000	0.000
480	A	618	ALA	0	-0.017	-0.028	46.869	0.002	0.002	0.000	0.000	0.000	0.000
481	A	619	LEU	0	-0.008	0.003	41.968	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	620	GLY	0	0.079	0.033	42.108	0.001	0.001	0.000	0.000	0.000	0.000
483	A	621	SER	0	-0.041	-0.017	39.238	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	622	ALA	0	0.057	0.012	41.522	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	623	SER	0	-0.032	-0.009	44.791	0.002	0.002	0.000	0.000	0.000	0.000
486	A	624	ASP	-1	-0.931	-0.970	47.346	0.004	0.004	0.000	0.000	0.000	0.000
487	A	625	LEU	0	-0.022	-0.008	42.199	0.001	0.001	0.000	0.000	0.000	0.000
488	A	626	LEU	0	-0.046	-0.001	44.167	0.003	0.003	0.000	0.000	0.000	0.000
489	A	627	VAL	0	-0.011	-0.009	41.681	0.001	0.001	0.000	0.000	0.000	0.000
490	A	628	GLY	0	0.007	-0.002	45.077	0.001	0.001	0.000	0.000	0.000	0.000
491	A	629	GLY	0	0.077	0.057	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	630	ASN	0	-0.071	-0.073	50.870	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	631	GLY	0	-0.021	0.000	53.790	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	632	GLY	0	0.042	0.037	53.791	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	633	SER	0	-0.017	-0.008	55.036	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	634	LEU	0	-0.027	-0.020	50.666	0.001	0.001	0.000	0.000	0.000	0.000
497	A	635	SER	0	0.005	0.006	50.539	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	636	SER	0	-0.029	-0.025	47.696	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	637	VAL	0	0.020	0.033	43.756	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	638	ASP	-1	-0.866	-0.924	42.914	-0.008	-0.008	0.000	0.000	0.000	0.000
501	A	639	LEU	0	0.021	0.012	38.036	0.003	0.003	0.000	0.000	0.000	0.000
502	A	640	SER	0	-0.052	-0.032	38.253	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	641	GLY	0	0.041	0.025	37.951	0.001	0.001	0.000	0.000	0.000	0.000
504	A	642	VAL	0	-0.041	-0.021	37.698	0.002	0.002	0.000	0.000	0.000	0.000
505	A	643	LYS	1	0.912	0.962	36.898	-0.009	-0.009	0.000	0.000	0.000	0.000
506	A	644	SER	0	0.026	0.006	36.894	0.004	0.004	0.000	0.000	0.000	0.000
507	A	645	ILE	0	-0.023	0.002	36.980	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	646	THR	0	-0.017	-0.020	39.301	0.006	0.006	0.000	0.000	0.000	0.000
509	A	647	ALA	0	0.009	0.019	41.057	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	648	THR	0	-0.006	-0.006	42.751	0.001	0.001	0.000	0.000	0.000	0.000
511	A	649	SER	0	-0.036	-0.020	43.985	0.000	0.000	0.000	0.000	0.000	0.000
512	A	650	GLY	0	0.057	0.025	46.136	0.000	0.000	0.000	0.000	0.000	0.000
513	A	651	ASP	-1	-0.817	-0.894	48.254	0.062	0.062	0.000	0.000	0.000	0.000
514	A	652	PHE	0	-0.031	-0.021	51.165	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	653	GLN	0	0.019	0.013	53.164	0.000	0.000	0.000	0.000	0.000	0.000
516	A	654	TYR	0	-0.078	-0.043	56.238	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	655	GLY	0	0.034	0.025	55.107	0.000	0.000	0.000	0.000	0.000	0.000
518	A	656	GLY	0	-0.012	-0.007	51.394	0.000	0.000	0.000	0.000	0.000	0.000
519	A	657	GLN	0	-0.054	-0.024	45.957	0.003	0.003	0.000	0.000	0.000	0.000
520	A	658	GLN	0	-0.003	0.008	47.077	0.001	0.001	0.000	0.000	0.000	0.000
521	A	659	LEU	0	0.014	0.018	42.616	0.001	0.001	0.000	0.000	0.000	0.000
522	A	660	VAL	0	-0.033	-0.029	46.027	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	661	ALA	0	0.008	-0.010	47.045	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	662	LEU	0	0.022	0.012	41.857	0.004	0.004	0.000	0.000	0.000	0.000
525	A	663	THR	0	-0.025	-0.016	44.444	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	664	PHE	0	0.033	0.011	40.388	0.003	0.003	0.000	0.000	0.000	0.000
527	A	665	THR	0	0.002	-0.002	41.994	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	666	TYR	0	-0.019	-0.024	41.293	0.001	0.001	0.000	0.000	0.000	0.000
529	A	667	GLN	0	-0.021	-0.027	36.612	0.001	0.001	0.000	0.000	0.000	0.000
530	A	668	ASP	-1	-0.821	-0.896	41.314	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	669	GLY	0	-0.017	-0.002	44.534	0.000	0.000	0.000	0.000	0.000	0.000
532	A	670	ARG	1	0.810	0.912	44.821	0.004	0.004	0.000	0.000	0.000	0.000
533	A	671	GLN	0	0.005	-0.012	46.149	0.003	0.003	0.000	0.000	0.000	0.000
534	A	672	GLN	0	0.016	0.002	47.044	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	673	THR	0	-0.017	0.002	47.153	0.003	0.003	0.000	0.000	0.000	0.000
536	A	674	VAL	0	0.022	0.026	46.821	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	675	GLY	0	0.068	0.033	49.050	0.003	0.003	0.000	0.000	0.000	0.000
538	A	676	SER	0	-0.007	-0.002	51.217	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	677	LYS	1	0.821	0.903	47.289	-0.036	-0.036	0.000	0.000	0.000	0.000
540	A	678	ALA	0	0.005	-0.005	52.529	0.001	0.001	0.000	0.000	0.000	0.000
541	A	679	TYR	0	-0.005	0.001	54.775	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	680	VAL	0	-0.033	-0.017	50.238	0.001	0.001	0.000	0.000	0.000	0.000
543	A	681	THR	0	0.009	0.020	53.625	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	682	ASN	0	-0.110	-0.096	49.727	0.002	0.002	0.000	0.000	0.000	0.000
545	A	683	ALA	0	-0.026	0.005	48.655	0.002	0.002	0.000	0.000	0.000	0.000
546	A	684	HIS	0	-0.005	-0.021	40.032	0.000	0.000	0.000	0.000	0.000	0.000
547	A	685	GLU	-1	-0.826	-0.907	43.537	0.042	0.042	0.000	0.000	0.000	0.000
548	A	686	ASP	-1	-0.810	-0.877	38.368	0.087	0.087	0.000	0.000	0.000	0.000
549	A	687	ARG	1	0.820	0.880	38.248	-0.049	-0.049	0.000	0.000	0.000	0.000
550	A	688	PHE	0	0.014	0.002	30.916	0.006	0.006	0.000	0.000	0.000	0.000
551	A	689	ASP	-1	-0.837	-0.917	34.077	0.039	0.039	0.000	0.000	0.000	0.000
552	A	690	LEU	0	-0.046	-0.018	32.404	0.004	0.004	0.000	0.000	0.000	0.000
553	A	691	PRO	0	-0.002	-0.009	28.449	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	692	ASP	-1	-0.877	-0.943	30.936	-0.020	-0.020	0.000	0.000	0.000	0.000
555	A	693	ALA	0	-0.055	-0.027	31.326	-0.005	-0.005	0.000	0.000	0.000	0.000
556	A	694	ALA	0	0.029	0.040	30.698	-0.006	-0.006	0.000	0.000	0.000	0.000
557	A	695	LYS	1	0.853	0.930	31.117	0.014	0.014	0.000	0.000	0.000	0.000
558	A	696	ILE	0	0.042	0.019	31.532	0.003	0.003	0.000	0.000	0.000	0.000
559	A	697	THR	0	-0.035	-0.025	29.620	-0.004	-0.004	0.000	0.000	0.000	0.000
560	A	698	GLN	0	-0.037	-0.016	29.849	-0.012	-0.012	0.000	0.000	0.000	0.000
561	A	699	LEU	0	-0.025	-0.001	33.211	0.003	0.003	0.000	0.000	0.000	0.000
562	A	700	LYS	1	0.850	0.923	28.644	-0.085	-0.085	0.000	0.000	0.000	0.000
563	A	701	ILE	0	0.000	-0.008	35.524	0.002	0.002	0.000	0.000	0.000	0.000
564	A	702	TRP	0	0.026	0.031	33.198	0.001	0.001	0.000	0.000	0.000	0.000
565	A	703	ALA	0	0.058	0.027	40.118	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	704	ASP	-1	-0.829	-0.906	43.791	0.051	0.051	0.000	0.000	0.000	0.000
567	A	705	ASP	-1	-0.874	-0.949	46.463	0.042	0.042	0.000	0.000	0.000	0.000
568	A	706	TRP	0	-0.054	-0.011	49.505	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	707	LEU	0	0.003	-0.006	49.077	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	708	VAL	0	0.007	0.009	43.127	0.003	0.003	0.000	0.000	0.000	0.000
571	A	709	LYS	1	0.774	0.874	42.315	-0.055	-0.055	0.000	0.000	0.000	0.000
572	A	710	GLY	0	0.052	0.021	39.877	0.003	0.003	0.000	0.000	0.000	0.000
573	A	711	VAL	0	-0.052	-0.015	37.966	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	712	GLN	0	-0.024	-0.011	30.091	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	713	PHE	0	0.037	0.001	34.118	-0.005	-0.005	0.000	0.000	0.000	0.000
576	A	714	ASP	-1	-0.816	-0.881	29.365	0.062	0.062	0.000	0.000	0.000	0.000
577	A	715	LEU	0	0.035	0.001	28.289	-0.010	-0.010	0.000	0.000	0.000	0.000
578	A	716	ASN	0	-0.009	0.019	24.082	-0.017	-0.017	0.000	0.000	0.000	0.000

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